# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_200K
_database_code_depnum_ccdc_archive 'CCDC 2014947'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT084_200K                
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.50 Report
RESPONSE: High wR2 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 200 K
;
_vrf_PLAT602_200K                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-200K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.630(5)
_cell_length_b                   46.630(5)
_cell_length_c                   46.630(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101390(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    185
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      18.8

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.321
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      200(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            41644
_diffrn_reflns_av_unetI/netI     0.0315
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         31.729
_diffrn_reflns_theta_full        31.729
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4074
_reflns_number_gt                2137
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4074
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2314
_refine_ls_R_factor_gt           0.1802
_refine_ls_wR_factor_ref         0.4971
_refine_ls_wR_factor_gt          0.4576
_refine_ls_goodness_of_fit_ref   1.791
_refine_ls_restrained_S_all      1.791
_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_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 0.14965(4) 0.000000 0.000000 0.0977(10) Uani 1 8 d S T P . .
Cu2 Cu 0.20605(4) 0.000000 0.000000 0.1136(11) Uani 1 8 d S T P . .
O1 O 0.15363(12) 0.000000 0.04199(14) 0.1120(19) Uani 1 2 d S T P . .
O2 O 0.20201(14) 0.000000 0.04078(17) 0.142(3) Uani 1 2 d S T P . .
O3 O 0.1034(2) 0.000000 0.000000 0.150(5) Uani 1 8 d S T P . .
O4 O 0.2524(3) 0.000000 0.000000 0.186(7) Uani 1 8 d S T P . .
N1 N 0.17437(17) 0.000000 0.17437(17) 0.188(7) Uani 1 4 d S T P A .
C1 C 0.1776(2) 0.000000 0.0543(2) 0.123(3) Uani 1 2 d S T P . .
C2 C 0.1775(2) 0.000000 0.0856(2) 0.139(4) Uani 1 2 d S T P . .
C3 C 0.15266(19) 0.000000 0.1012(2) 0.125(3) Uani 1 2 d S T P . .
H3 H 0.134770 0.000000 0.091465 0.150 Uiso 1 2 calc R U P . .
C4 C 0.15306(19) 0.000000 0.1314(2) 0.139(4) Uani 1 2 d S T P . .
C5 C 0.1789(3) 0.000000 0.1459(3) 0.169(5) Uani 1 2 d S T P . .
C6 C 0.2057(3) 0.000000 0.1305(3) 0.177(6) Uani 1 2 d S T P . .
H6 H 0.223487 0.000000 0.140426 0.213 Uiso 1 2 calc R U P . .
C7 C 0.2048(2) 0.000000 0.1010(3) 0.170(5) Uani 1 2 d S T P . .
H7 H 0.222194 0.000000 0.090475 0.204 Uiso 1 2 calc R U P . .
C8 C 0.1970(2) 0.000000 0.1970(2) 0.169(9) Uani 1 4 d S T P . .
C11 C 0.2372(2) 0.000000 0.2372(2) 0.226(12) Uani 1 4 d S T P . .
C9 C 0.1981(4) 0.0189(4) 0.2151(3) 0.187(9) Uani 0.5 1 d . . P A -1
H9A H 0.184962 0.033561 0.214065 0.224 Uiso 0.5 1 d R U P A -1
C10 C 0.2178(3) 0.0205(4) 0.2371(3) 0.206(11) Uani 0.5 1 d . . P A -1
H10A H 0.219331 0.035642 0.249673 0.247 Uiso 0.5 1 d R U P A -1


_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 1.967(7) . ?
Cu1 O1 1.967(7) 17 ?
Cu1 O1 1.967(7) 98 ?
Cu1 O1 1.967(7) 114 ?
Cu1 O3 2.158(11) . ?
Cu1 Cu2 2.630(3) . ?
Cu2 O2 1.911(8) 114 ?
Cu2 O2 1.911(8) 98 ?
Cu2 O2 1.911(8) 17 ?
Cu2 O2 1.911(8) . ?
Cu2 O4 2.162(13) . ?
O1 C1 1.257(10) . ?
O2 C1 1.300(11) . ?
N1 C5 1.345(13) . ?
N1 C5 1.345(13) 22 ?
N1 C8 1.490(19) . ?
C1 C2 1.462(13) . ?
C2 C3 1.369(13) . ?
C2 C7 1.458(13) . ?
C3 C4 1.408(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(13) . ?
C4 C4 1.43(2) 22 ?
C5 C6 1.443(16) . ?
C6 C7 1.375(15) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.220(16) . ?
C11 C10 1.318(15) . ?
C11 C11 1.68(3) 145 ?
C9 C10 1.378(17) . ?
C9 H9A 0.9209 . ?
C10 H10A 0.9212 . ?

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 O1 89.49(3) . 17 ?
O1 Cu1 O1 169.2(3) . 98 ?
O1 Cu1 O1 89.49(3) 17 98 ?
O1 Cu1 O1 89.49(3) . 114 ?
O1 Cu1 O1 169.2(3) 17 114 ?
O1 Cu1 O1 89.49(3) 98 114 ?
O1 Cu1 O3 95.41(17) . . ?
O1 Cu1 O3 95.41(17) 17 . ?
O1 Cu1 O3 95.41(17) 98 . ?
O1 Cu1 O3 95.41(17) 114 . ?
O1 Cu1 Cu2 84.59(17) . . ?
O1 Cu1 Cu2 84.59(17) 17 . ?
O1 Cu1 Cu2 84.59(17) 98 . ?
O1 Cu1 Cu2 84.59(17) 114 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.44(4) 114 98 ?
O2 Cu2 O2 168.7(4) 114 17 ?
O2 Cu2 O2 89.44(4) 98 17 ?
O2 Cu2 O2 89.44(4) 114 . ?
O2 Cu2 O2 168.7(4) 98 . ?
O2 Cu2 O2 89.44(4) 17 . ?
O2 Cu2 O4 95.66(19) 114 . ?
O2 Cu2 O4 95.66(19) 98 . ?
O2 Cu2 O4 95.66(19) 17 . ?
O2 Cu2 O4 95.66(19) . . ?
O2 Cu2 Cu1 84.34(19) 114 . ?
O2 Cu2 Cu1 84.34(19) 98 . ?
O2 Cu2 Cu1 84.34(19) 17 . ?
O2 Cu2 Cu1 84.34(19) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.5(6) . . ?
C1 O2 Cu2 124.6(7) . . ?
C5 N1 C5 107.9(13) . 22 ?
C5 N1 C8 126.1(6) . . ?
C5 N1 C8 126.1(6) 22 . ?
O1 C1 O2 123.9(10) . . ?
O1 C1 C2 117.0(9) . . ?
O2 C1 C2 119.1(9) . . ?
C3 C2 C7 118.4(10) . . ?
C3 C2 C1 122.2(9) . . ?
C7 C2 C1 119.3(10) . . ?
C2 C3 C4 121.3(8) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C3 C4 C5 120.0(10) . . ?
C3 C4 C4 134.2(5) . 22 ?
C5 C4 C4 105.7(7) . 22 ?
C6 C5 N1 128.8(10) . . ?
C6 C5 C4 120.9(11) . . ?
N1 C5 C4 110.3(12) . . ?
C5 C6 C7 118.0(10) . . ?
C5 C6 H6 121.0 . . ?
C7 C6 H6 121.0 . . ?
C6 C7 C2 121.3(11) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 N1 121.3(11) . . ?
C10 C11 C11 119.4(9) . 145 ?
C8 C9 C10 125.8(18) . . ?
C8 C9 H9A 118.2 . . ?
C10 C9 H9A 116.1 . . ?
C11 C10 C9 114.9(17) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 124.8 . . ?

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 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.000(0) . . . . ?
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(1) 22 . . . ?
C8 N1 C5 C6 0.000(1) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(1) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 122.4(11) . . . . ?
C5 N1 C8 C9 -57.6(11) 22 . . . ?
N1 C8 C9 C10 178.8(16) . . . . ?
C11 C11 C10 C9 179.1(13) 145 . . . ?
C8 C9 C10 C11 2(3) . . . . ?

_refine_diff_density_max         1.100
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.140

####################################################################### 
# 
# 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_250K
_database_code_depnum_ccdc_archive 'CCDC 2014948'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_250K                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-250K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.670(5)
_cell_length_b                   46.670(5)
_cell_length_c                   46.670(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101651(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    253
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      20.4

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.320
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      250(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            45113
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.099
_diffrn_reflns_theta_max         31.752
_diffrn_reflns_theta_full        31.752
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4153
_reflns_number_gt                3603
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4153
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0906
_refine_ls_wR_factor_ref         0.3279
_refine_ls_wR_factor_gt          0.3178
_refine_ls_goodness_of_fit_ref   1.529
_refine_ls_restrained_S_all      1.529
_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_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 0.14949(2) 0.000000 0.000000 0.0592(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20587(2) 0.000000 0.000000 0.0693(4) Uani 1 8 d S T P . .
O1 O 0.15371(5) 0.000000 0.04207(6) 0.0794(8) Uani 1 2 d S T P . .
O2 O 0.20185(6) 0.000000 0.04179(7) 0.0939(9) Uani 1 2 d S T P . .
O3 O 0.10282(11) 0.000000 0.000000 0.1110(19) Uani 1 8 d S T P . .
O4 O 0.25232(13) 0.000000 0.000000 0.125(2) Uani 1 8 d S T P . .
N1 N 0.17463(7) 0.000000 0.17463(7) 0.140(3) Uani 1 4 d S T P A .
C1 C 0.17762(7) 0.000000 0.05431(8) 0.0813(10) Uani 1 2 d S T P . .
C2 C 0.17785(8) 0.000000 0.08593(9) 0.0940(13) Uani 1 2 d S T P . .
C3 C 0.15225(7) 0.000000 0.10130(9) 0.0896(12) Uani 1 2 d S T P . .
H3 H 0.134630 0.000000 0.091542 0.107 Uiso 1 2 calc R U P . .
C4 C 0.15280(8) 0.000000 0.13105(9) 0.1042(16) Uani 1 2 d S T P . .
C5 C 0.17973(9) 0.000000 0.14515(10) 0.121(2) Uani 1 2 d S T P . .
C6 C 0.20516(10) 0.000000 0.13063(11) 0.144(3) Uani 1 2 d S T P . .
H6 H 0.222702 0.000000 0.140532 0.173 Uiso 1 2 calc R U P . .
C7 C 0.20445(9) 0.000000 0.10083(11) 0.126(2) Uani 1 2 d S T P . .
H7 H 0.221699 0.000000 0.090438 0.151 Uiso 1 2 calc R U P . .
C8 C 0.19666(10) 0.000000 0.19666(10) 0.142(4) Uani 1 4 d S T P . .
C11 C 0.23848(9) 0.000000 0.23848(9) 0.143(4) Uani 1 4 d S T P . .
C9 C 0.19761(18) 0.0218(3) 0.21581(19) 0.165(5) Uani 0.5 1 d . . P A -1
H9A H 0.184458 0.036534 0.214813 0.198 Uiso 0.5 1 d R U P A -1
C10 C 0.21989(17) 0.0222(2) 0.23615(17) 0.169(5) Uani 0.5 1 d . . P A -1
H10A H 0.221432 0.037353 0.248766 0.203 Uiso 0.5 1 d R U P A -1


_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 1.973(3) . ?
Cu1 O1 1.973(3) 17 ?
Cu1 O1 1.973(3) 114 ?
Cu1 O1 1.973(3) 98 ?
Cu1 O3 2.178(5) . ?
Cu1 Cu2 2.6311(11) . ?
Cu2 O2 1.960(3) . ?
Cu2 O2 1.960(3) 114 ?
Cu2 O2 1.960(3) 98 ?
Cu2 O2 1.960(3) 17 ?
Cu2 O4 2.168(6) . ?
O1 C1 1.254(4) . ?
O2 C1 1.273(4) . ?
N1 C5 1.396(5) 22 ?
N1 C5 1.396(5) . ?
N1 C8 1.454(8) . ?
C1 C2 1.475(6) . ?
C2 C3 1.394(5) . ?
C2 C7 1.423(5) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.419(5) . ?
C4 C4 1.436(9) 22 ?
C5 C6 1.367(7) . ?
C6 C7 1.391(8) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.356(10) . ?
C11 C10 1.357(9) . ?
C11 C11 1.521(12) 145 ?
C9 C10 1.408(9) . ?
C9 H9A 0.9217 . ?
C10 H10A 0.9220 . ?

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 O1 89.430(14) . 17 ?
O1 Cu1 O1 89.430(14) . 114 ?
O1 Cu1 O1 168.56(14) 17 114 ?
O1 Cu1 O1 168.55(14) . 98 ?
O1 Cu1 O1 89.430(14) 17 98 ?
O1 Cu1 O1 89.430(14) 114 98 ?
O1 Cu1 O3 95.72(7) . . ?
O1 Cu1 O3 95.72(7) 17 . ?
O1 Cu1 O3 95.72(7) 114 . ?
O1 Cu1 O3 95.72(7) 98 . ?
O1 Cu1 Cu2 84.28(7) . . ?
O1 Cu1 Cu2 84.28(7) 17 . ?
O1 Cu1 Cu2 84.28(7) 114 . ?
O1 Cu1 Cu2 84.28(7) 98 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.477(15) . 114 ?
O2 Cu2 O2 169.04(16) . 98 ?
O2 Cu2 O2 89.477(15) 114 98 ?
O2 Cu2 O2 89.477(15) . 17 ?
O2 Cu2 O2 169.04(16) 114 17 ?
O2 Cu2 O2 89.477(15) 98 17 ?
O2 Cu2 O4 95.48(8) . . ?
O2 Cu2 O4 95.48(8) 114 . ?
O2 Cu2 O4 95.48(8) 98 . ?
O2 Cu2 O4 95.48(8) 17 . ?
O2 Cu2 Cu1 84.52(8) . . ?
O2 Cu2 Cu1 84.52(8) 114 . ?
O2 Cu2 Cu1 84.52(8) 98 . ?
O2 Cu2 Cu1 84.52(8) 17 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.8(3) . . ?
C1 O2 Cu2 122.8(2) . . ?
C5 N1 C5 109.6(5) 22 . ?
C5 N1 C8 125.2(2) 22 . ?
C5 N1 C8 125.2(2) . . ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 116.9(3) . . ?
C3 C2 C7 119.8(4) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.7(4) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C4 133.9(2) . 22 ?
C5 C4 C4 107.4(3) . 22 ?
C6 C5 N1 129.5(4) . . ?
C6 C5 C4 122.6(4) . . ?
N1 C5 C4 107.8(4) . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.6(4) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C9 C8 N1 119.3(4) . . ?
C10 C11 C11 120.6(4) . 145 ?
C8 C9 C10 118.6(9) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 121.1 . . ?
C11 C10 C9 121.1(9) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 119.9 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 -59.5(5) 22 . . . ?
C5 N1 C8 C9 120.5(5) . . . . ?
N1 C8 C9 C10 -177.0(7) . . . . ?
C11 C11 C10 C9 -176.9(7) 145 . . . ?
C8 C9 C10 C11 -6.2(15) . . . . ?

_refine_diff_density_max         0.593
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.121

####################################################################### 
# 
# 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_298K-1
_database_code_depnum_ccdc_archive 'CCDC 2014949'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_298K-1              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-298K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.620(5)
_cell_length_b                   46.620(5)
_cell_length_c                   46.620(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101325(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    236
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      21.5

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.321
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      296(2)
_diffrn_radiation_wavelength     0.89499
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            45146
_diffrn_reflns_av_unetI/netI     0.0126
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.824
_diffrn_reflns_theta_max         31.737
_diffrn_reflns_theta_full        31.737
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             4073
_reflns_number_gt                3540
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4073
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.3012
_refine_ls_wR_factor_gt          0.2928
_refine_ls_goodness_of_fit_ref   1.390
_refine_ls_restrained_S_all      1.390
_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_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 0.14949(2) 0.000000 0.000000 0.0655(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20597(2) 0.000000 0.000000 0.0776(4) Uani 1 8 d S T P . .
O1 O 0.15371(5) 0.000000 0.04204(6) 0.0884(7) Uani 1 2 d S T P . .
O2 O 0.20201(5) 0.000000 0.04186(6) 0.1040(9) Uani 1 2 d S T P . .
O3 O 0.10273(10) 0.000000 0.000000 0.1183(18) Uani 1 8 d S T P . .
O4 O 0.25233(12) 0.000000 0.000000 0.142(2) Uani 1 8 d S T P . .
N1 N 0.17463(6) 0.000000 0.17463(6) 0.158(3) Uani 1 4 d S T P A .
C1 C 0.17770(7) 0.000000 0.05425(8) 0.0922(10) Uani 1 2 d S T P . .
C2 C 0.17791(7) 0.000000 0.08604(8) 0.1057(12) Uani 1 2 d S T P . .
C3 C 0.15229(7) 0.000000 0.10143(8) 0.0998(12) Uani 1 2 d S T P . .
H3 H 0.134839 0.000000 0.091765 0.120 Uiso 1 2 calc R U P . .
C4 C 0.15283(8) 0.000000 0.13096(9) 0.1171(16) Uani 1 2 d S T P . .
C5 C 0.17971(9) 0.000000 0.14514(9) 0.137(2) Uani 1 2 d S T P . .
C6 C 0.20516(9) 0.000000 0.13050(11) 0.161(3) Uani 1 2 d S T P . .
H6 H 0.222545 0.000000 0.140277 0.193 Uiso 1 2 calc R U P . .
C7 C 0.20443(8) 0.000000 0.10094(11) 0.143(2) Uani 1 2 d S T P . .
H7 H 0.221518 0.000000 0.090649 0.172 Uiso 1 2 calc R U P . .
C8 C 0.19670(9) 0.000000 0.19670(9) 0.163(4) Uani 1 4 d S T P . .
C11 C 0.23842(8) 0.000000 0.23842(8) 0.162(4) Uani 1 4 d S T P . .
C9 C 0.19799(17) 0.0228(2) 0.21563(18) 0.183(5) Uani 0.5 1 d . . P A -1
H9A H 0.184841 0.037534 0.214634 0.220 Uiso 0.5 1 d R U P A -1
C10 C 0.22010(17) 0.0219(2) 0.23566(16) 0.187(5) Uani 0.5 1 d . . P A -1
H10A H 0.221641 0.037052 0.248282 0.224 Uiso 0.5 1 d R U P A -1


_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 1.970(3) 17 ?
Cu1 O1 1.970(3) 114 ?
Cu1 O1 1.970(3) 98 ?
Cu1 O1 1.970(3) . ?
Cu1 O3 2.180(5) . ?
Cu1 Cu2 2.6327(10) . ?
Cu2 O2 1.960(3) 114 ?
Cu2 O2 1.960(3) 98 ?
Cu2 O2 1.960(3) . ?
Cu2 O2 1.960(3) 17 ?
Cu2 O4 2.161(6) . ?
O1 C1 1.255(4) . ?
O2 C1 1.272(4) . ?
N1 C5 1.395(5) . ?
N1 C5 1.395(5) 22 ?
N1 C8 1.455(7) . ?
C1 C2 1.482(5) . ?
C2 C3 1.393(5) . ?
C2 C7 1.418(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C4 C4 1.442(8) 22 ?
C5 C6 1.368(6) . ?
C6 C7 1.379(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.384(9) . ?
C11 C10 1.338(9) . ?
C11 C11 1.527(11) 145 ?
C9 C10 1.391(8) . ?
C9 H9A 0.9207 . ?
C10 H10A 0.9210 . ?

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 O1 168.55(13) 17 114 ?
O1 Cu1 O1 89.430(13) 17 98 ?
O1 Cu1 O1 89.430(13) 114 98 ?
O1 Cu1 O1 89.430(13) 17 . ?
O1 Cu1 O1 89.430(13) 114 . ?
O1 Cu1 O1 168.55(13) 98 . ?
O1 Cu1 O3 95.73(7) 17 . ?
O1 Cu1 O3 95.73(7) 114 . ?
O1 Cu1 O3 95.73(7) 98 . ?
O1 Cu1 O3 95.72(7) . . ?
O1 Cu1 Cu2 84.27(7) 17 . ?
O1 Cu1 Cu2 84.27(7) 114 . ?
O1 Cu1 Cu2 84.27(7) 98 . ?
O1 Cu1 Cu2 84.28(7) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.493(14) 114 98 ?
O2 Cu2 O2 89.493(14) 114 . ?
O2 Cu2 O2 169.21(15) 98 . ?
O2 Cu2 O2 169.21(15) 114 17 ?
O2 Cu2 O2 89.493(14) 98 17 ?
O2 Cu2 O2 89.493(14) . 17 ?
O2 Cu2 O4 95.40(7) 114 . ?
O2 Cu2 O4 95.40(7) 98 . ?
O2 Cu2 O4 95.40(7) . . ?
O2 Cu2 O4 95.40(7) 17 . ?
O2 Cu2 Cu1 84.60(7) 114 . ?
O2 Cu2 Cu1 84.60(7) 98 . ?
O2 Cu2 Cu1 84.60(7) . . ?
O2 Cu2 Cu1 84.60(7) 17 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.7(2) . . ?
C1 O2 Cu2 122.4(2) . . ?
C5 N1 C5 109.6(4) . 22 ?
C5 N1 C8 125.2(2) . . ?
C5 N1 C8 125.2(2) 22 . ?
O1 C1 O2 126.0(4) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 116.7(3) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 120.6(3) . . ?
C7 C2 C1 119.7(4) . . ?
C4 C3 C2 119.9(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 118.9(4) . . ?
C3 C4 C4 134.0(2) . 22 ?
C5 C4 C4 107.2(3) . 22 ?
C6 C5 N1 129.7(3) . . ?
C6 C5 C4 122.3(4) . . ?
N1 C5 C4 108.0(4) . . ?
C5 C6 C7 118.5(3) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.7(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 N1 118.8(4) . . ?
C10 C11 C11 121.3(4) . 145 ?
C8 C9 C10 115.9(8) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 123.3 . . ?
C11 C10 C9 124.1(8) . . ?
C11 C10 H10A 118.3 . . ?
C9 C10 H10A 117.6 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 118.7(5) . . . . ?
C5 N1 C8 C9 -61.3(5) 22 . . . ?
N1 C8 C9 C10 -178.2(6) . . . . ?
C11 C11 C10 C9 -177.9(8) 145 . . . ?
C8 C9 C10 C11 -4.0(14) . . . . ?

_refine_diff_density_max         0.492
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.091

####################################################################### 
# 
# 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_280K
_database_code_depnum_ccdc_archive 'CCDC 2014953'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_280K                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-280K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.640(5)
_cell_length_b                   46.640(5)
_cell_length_c                   46.640(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101456(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    280(2)
_cell_measurement_reflns_used    261
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      21.8

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.320
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.493
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      280(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            44988
_diffrn_reflns_av_unetI/netI     0.0141
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.100
_diffrn_reflns_theta_max         31.774
_diffrn_reflns_theta_full        31.775
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4154
_reflns_number_gt                3599
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4154
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0866
_refine_ls_wR_factor_ref         0.3140
_refine_ls_wR_factor_gt          0.3028
_refine_ls_goodness_of_fit_ref   1.452
_refine_ls_restrained_S_all      1.452
_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_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 0.14949(2) 0.000000 0.000000 0.0601(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20593(2) 0.000000 0.000000 0.0710(4) Uani 1 8 d S T P . .
O1 O 0.15369(5) 0.000000 0.04203(6) 0.0819(7) Uani 1 2 d S T P . .
O2 O 0.20195(5) 0.000000 0.04184(7) 0.0962(9) Uani 1 2 d S T P . .
O3 O 0.10284(11) 0.000000 0.000000 0.1123(19) Uani 1 8 d S T P . .
O4 O 0.25240(13) 0.000000 0.000000 0.132(2) Uani 1 8 d S T P . .
N1 N 0.17465(6) 0.000000 0.17465(6) 0.146(3) Uani 1 4 d S T P A .
C1 C 0.17767(7) 0.000000 0.05430(8) 0.0850(10) Uani 1 2 d S T P . .
C2 C 0.17793(7) 0.000000 0.08596(8) 0.0975(12) Uani 1 2 d S T P . .
C3 C 0.15222(7) 0.000000 0.10131(9) 0.0931(12) Uani 1 2 d S T P . .
H3 H 0.134789 0.000000 0.091629 0.112 Uiso 1 2 calc R U P . .
C4 C 0.15277(8) 0.000000 0.13100(9) 0.1087(16) Uani 1 2 d S T P . .
C5 C 0.17976(9) 0.000000 0.14515(9) 0.128(2) Uani 1 2 d S T P . .
C6 C 0.20511(9) 0.000000 0.13059(11) 0.150(3) Uani 1 2 d S T P . .
H6 H 0.222485 0.000000 0.140368 0.180 Uiso 1 2 calc R U P . .
C7 C 0.20440(9) 0.000000 0.10088(11) 0.134(2) Uani 1 2 d S T P . .
H7 H 0.221497 0.000000 0.090621 0.161 Uiso 1 2 calc R U P . .
C8 C 0.19657(10) 0.000000 0.19657(10) 0.150(4) Uani 1 4 d S T P . .
C11 C 0.23842(9) 0.000000 0.23842(9) 0.152(4) Uani 1 4 d S T P . .
C9 C 0.19776(18) 0.0225(2) 0.21579(19) 0.173(5) Uani 0.5 1 d . . P A -1
H9A H 0.184610 0.037168 0.214786 0.208 Uiso 0.5 1 d R U P A -1
C10 C 0.22012(17) 0.0223(2) 0.23577(16) 0.173(5) Uani 0.5 1 d . . P A -1
H10A H 0.221662 0.037468 0.248394 0.208 Uiso 0.5 1 d R U P A -1


_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 1.970(3) . ?
Cu1 O1 1.970(3) 17 ?
Cu1 O1 1.970(3) 114 ?
Cu1 O1 1.970(3) 98 ?
Cu1 O3 2.176(5) . ?
Cu1 Cu2 2.6326(10) . ?
Cu2 O2 1.960(3) . ?
Cu2 O2 1.960(3) 114 ?
Cu2 O2 1.960(3) 98 ?
Cu2 O2 1.960(3) 17 ?
Cu2 O4 2.167(6) . ?
O1 C1 1.256(4) . ?
O2 C1 1.273(4) . ?
N1 C5 1.396(5) . ?
N1 C5 1.396(5) 22 ?
N1 C8 1.446(8) . ?
C1 C2 1.477(5) . ?
C2 C3 1.397(5) . ?
C2 C7 1.417(5) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.422(5) . ?
C4 C4 1.436(9) 22 ?
C5 C6 1.363(7) . ?
C6 C7 1.386(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.380(10) . ?
C11 C10 1.353(9) . ?
C11 C11 1.528(11) 145 ?
C9 C10 1.399(9) . ?
C9 H9A 0.9211 . ?
C10 H10A 0.9214 . ?

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 O1 89.433(14) . 17 ?
O1 Cu1 O1 89.433(14) . 114 ?
O1 Cu1 O1 168.58(14) 17 114 ?
O1 Cu1 O1 168.58(14) . 98 ?
O1 Cu1 O1 89.432(14) 17 98 ?
O1 Cu1 O1 89.432(14) 114 98 ?
O1 Cu1 O3 95.71(7) . . ?
O1 Cu1 O3 95.71(7) 17 . ?
O1 Cu1 O3 95.71(7) 114 . ?
O1 Cu1 O3 95.71(7) 98 . ?
O1 Cu1 Cu2 84.29(7) . . ?
O1 Cu1 Cu2 84.29(7) 17 . ?
O1 Cu1 Cu2 84.29(7) 114 . ?
O1 Cu1 Cu2 84.29(7) 98 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.486(15) . 114 ?
O2 Cu2 O2 169.14(15) . 98 ?
O2 Cu2 O2 89.487(15) 114 98 ?
O2 Cu2 O2 89.486(14) . 17 ?
O2 Cu2 O2 169.14(15) 114 17 ?
O2 Cu2 O2 89.487(14) 98 17 ?
O2 Cu2 O4 95.43(8) . . ?
O2 Cu2 O4 95.43(8) 114 . ?
O2 Cu2 O4 95.43(8) 98 . ?
O2 Cu2 O4 95.43(8) 17 . ?
O2 Cu2 Cu1 84.57(8) . . ?
O2 Cu2 Cu1 84.57(8) 114 . ?
O2 Cu2 Cu1 84.57(8) 98 . ?
O2 Cu2 Cu1 84.57(8) 17 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.8(2) . . ?
C1 O2 Cu2 122.6(2) . . ?
C5 N1 C5 109.7(4) . 22 ?
C5 N1 C8 125.2(2) . . ?
C5 N1 C8 125.2(2) 22 . ?
O1 C1 O2 125.7(4) . . ?
O1 C1 C2 117.6(3) . . ?
O2 C1 C2 116.7(3) . . ?
C3 C2 C7 119.7(4) . . ?
C3 C2 C1 120.4(3) . . ?
C7 C2 C1 119.9(4) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.7(4) . . ?
C3 C4 C4 133.9(2) . 22 ?
C5 C4 C4 107.3(3) . 22 ?
C6 C5 N1 129.7(4) . . ?
C6 C5 C4 122.5(4) . . ?
N1 C5 C4 107.8(4) . . ?
C5 C6 C7 118.5(4) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 N1 119.2(4) . . ?
C10 C11 C11 120.7(4) . 145 ?
C8 C9 C10 117.4(8) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 122.2 . . ?
C11 C10 C9 122.3(8) . . ?
C11 C10 H10A 118.8 . . ?
C9 C10 H10A 118.7 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 119.6(5) . . . . ?
C5 N1 C8 C9 -60.4(5) 22 . . . ?
N1 C8 C9 C10 -177.0(7) . . . . ?
C11 C11 C10 C9 -176.7(7) 145 . . . ?
C8 C9 C10 C11 -6.4(14) . . . . ?

_refine_diff_density_max         0.569
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_230K
_database_code_depnum_ccdc_archive 'CCDC 2014950'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_230K                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-230K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.670(5)
_cell_length_b                   46.670(5)
_cell_length_c                   46.670(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101651(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    241
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      21.8

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.320
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      230(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            45131
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.099
_diffrn_reflns_theta_max         31.752
_diffrn_reflns_theta_full        31.752
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4152
_reflns_number_gt                3437
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4152
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.3566
_refine_ls_wR_factor_gt          0.3445
_refine_ls_goodness_of_fit_ref   1.609
_refine_ls_restrained_S_all      1.609
_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_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 0.14950(2) 0.000000 0.000000 0.0676(5) Uani 1 8 d S T P . .
Cu2 Cu 0.20582(2) 0.000000 0.000000 0.0778(5) Uani 1 8 d S T P . .
O1 O 0.15373(6) 0.000000 0.04210(7) 0.0867(9) Uani 1 2 d S T P . .
O2 O 0.20185(7) 0.000000 0.04181(8) 0.1022(11) Uani 1 2 d S T P . .
O3 O 0.10300(13) 0.000000 0.000000 0.119(2) Uani 1 8 d S T P . .
O4 O 0.25228(15) 0.000000 0.000000 0.131(3) Uani 1 8 d S T P . .
N1 N 0.17455(8) 0.000000 0.17455(8) 0.144(3) Uani 1 4 d S T P A .
C1 C 0.17765(8) 0.000000 0.05436(10) 0.0895(12) Uani 1 2 d S T P . .
C2 C 0.17785(9) 0.000000 0.08594(10) 0.1002(14) Uani 1 2 d S T P . .
C3 C 0.15224(9) 0.000000 0.10123(10) 0.0962(14) Uani 1 2 d S T P . .
H3 H 0.134624 0.000000 0.091469 0.115 Uiso 1 2 calc R U P . .
C4 C 0.15286(9) 0.000000 0.13105(10) 0.1095(17) Uani 1 2 d S T P . .
C5 C 0.17963(11) 0.000000 0.14513(11) 0.128(2) Uani 1 2 d S T P . .
C6 C 0.20522(11) 0.000000 0.13054(13) 0.149(3) Uani 1 2 d S T P . .
H6 H 0.222755 0.000000 0.140447 0.179 Uiso 1 2 calc R U P . .
C7 C 0.20451(10) 0.000000 0.10073(13) 0.132(2) Uani 1 2 d S T P . .
H7 H 0.221739 0.000000 0.090301 0.159 Uiso 1 2 calc R U P . .
C8 C 0.19670(11) 0.000000 0.19670(11) 0.147(4) Uani 1 4 d S T P . .
C11 C 0.23846(11) 0.000000 0.23846(11) 0.149(4) Uani 1 4 d S T P . .
C9 C 0.1975(2) 0.0214(3) 0.2158(2) 0.170(5) Uani 0.5 1 d . . P A -1
H9A H 0.184346 0.036135 0.214763 0.203 Uiso 0.5 1 d R U P A -1
C10 C 0.21954(19) 0.0222(3) 0.23632(19) 0.175(6) Uani 0.5 1 d . . P A -1
H10A H 0.221085 0.037304 0.248938 0.210 Uiso 0.5 1 d R U P A -1


_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 1.975(3) 17 ?
Cu1 O1 1.975(3) 114 ?
Cu1 O1 1.975(3) 98 ?
Cu1 O1 1.975(3) . ?
Cu1 O3 2.170(6) . ?
Cu1 Cu2 2.6283(12) . ?
Cu2 O2 1.960(4) 114 ?
Cu2 O2 1.960(4) 98 ?
Cu2 O2 1.960(4) 17 ?
Cu2 O2 1.960(4) . ?
Cu2 O4 2.168(7) . ?
O1 C1 1.255(5) . ?
O2 C1 1.272(5) . ?
N1 C5 1.393(6) . ?
N1 C5 1.394(6) 22 ?
N1 C8 1.462(9) . ?
C1 C2 1.474(7) . ?
C2 C3 1.392(6) . ?
C2 C7 1.423(6) . ?
C3 C4 1.392(7) . ?
C3 H3 0.9400 . ?
C4 C5 1.412(6) . ?
C4 C4 1.440(10) 22 ?
C5 C6 1.375(8) . ?
C6 C7 1.392(9) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.339(11) . ?
C11 C10 1.364(10) . ?
C11 C11 1.523(14) 145 ?
C9 C10 1.407(10) . ?
C9 H9A 0.9217 . ?
C10 H10A 0.9220 . ?

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 O1 168.54(17) 17 114 ?
O1 Cu1 O1 89.429(17) 17 98 ?
O1 Cu1 O1 89.429(17) 114 98 ?
O1 Cu1 O1 89.429(17) 17 . ?
O1 Cu1 O1 89.429(17) 114 . ?
O1 Cu1 O1 168.54(17) 98 . ?
O1 Cu1 O3 95.73(8) 17 . ?
O1 Cu1 O3 95.73(8) 114 . ?
O1 Cu1 O3 95.73(8) 98 . ?
O1 Cu1 O3 95.73(8) . . ?
O1 Cu1 Cu2 84.27(8) 17 . ?
O1 Cu1 Cu2 84.27(8) 114 . ?
O1 Cu1 Cu2 84.27(8) 98 . ?
O1 Cu1 Cu2 84.27(8) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.488(17) 114 98 ?
O2 Cu2 O2 169.16(18) 114 17 ?
O2 Cu2 O2 89.488(17) 98 17 ?
O2 Cu2 O2 89.488(17) 114 . ?
O2 Cu2 O2 169.16(18) 98 . ?
O2 Cu2 O2 89.488(17) 17 . ?
O2 Cu2 O4 95.42(9) 114 . ?
O2 Cu2 O4 95.42(9) 98 . ?
O2 Cu2 O4 95.42(9) 17 . ?
O2 Cu2 O4 95.42(9) . . ?
O2 Cu2 Cu1 84.58(9) 114 . ?
O2 Cu2 Cu1 84.58(9) 98 . ?
O2 Cu2 Cu1 84.58(9) 17 . ?
O2 Cu2 Cu1 84.58(9) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.9(3) . . ?
C1 O2 Cu2 122.8(3) . . ?
C5 N1 C5 109.6(5) . 22 ?
C5 N1 C8 125.2(3) . . ?
C5 N1 C8 125.2(3) 22 . ?
O1 C1 O2 125.5(4) . . ?
O1 C1 C2 117.5(4) . . ?
O2 C1 C2 117.0(4) . . ?
C3 C2 C7 120.1(5) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 119.4(4) . . ?
C2 C3 C4 119.7(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.9(5) . . ?
C3 C4 C4 133.8(2) . 22 ?
C5 C4 C4 107.2(3) . 22 ?
C6 C5 N1 129.5(4) . . ?
C6 C5 C4 122.6(5) . . ?
N1 C5 C4 108.0(5) . . ?
C5 C6 C7 118.3(4) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C6 C7 C2 120.4(5) . . ?
C6 C7 H7 119.8 . . ?
C2 C7 H7 119.8 . . ?
C9 C8 N1 119.3(5) . . ?
C10 C11 C11 120.6(5) . 145 ?
C8 C9 C10 119.5(10) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.3(10) . . ?
C11 C10 H10A 118.9 . . ?
C9 C10 H10A 120.8 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 121.1(6) . . . . ?
C5 N1 C8 C9 -58.9(6) 22 . . . ?
N1 C8 C9 C10 -177.2(8) . . . . ?
C11 C11 C10 C9 -177.2(8) 145 . . . ?
C8 C9 C10 C11 -5.8(16) . . . . ?

_refine_diff_density_max         0.729
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.118

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_190K
_database_code_depnum_ccdc_archive 'CCDC 2014954'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT082_DUT-49Cu_NMP_190K   
;
PROBLEM: High R1 Value ..................................       0.23 Report
RESPONSE: High R1 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 200 K
;
_vrf_PLAT084_DUT-49Cu_NMP_190K   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report
RESPONSE: High wR2 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 200 K
;
_vrf_PLAT602_DUT-49Cu_NMP_190K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-190K
_chemical_name_common            DUT-49(Cu)_NMP_190K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.590(5)
_cell_length_b                   46.590(5)
_cell_length_c                   46.590(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101130(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    190(2)
_cell_measurement_reflns_used    205
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      19.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.321
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      190(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn-source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45560
_diffrn_reflns_av_unetI/netI     0.0457
_diffrn_reflns_av_R_equivalents  0.1020
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.101
_diffrn_reflns_theta_max         31.742
_diffrn_reflns_theta_full        31.742
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4117
_reflns_number_gt                1631
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4117
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3067
_refine_ls_R_factor_gt           0.2257
_refine_ls_wR_factor_ref         0.5551
_refine_ls_wR_factor_gt          0.5268
_refine_ls_goodness_of_fit_ref   1.734
_refine_ls_restrained_S_all      1.734
_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_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 0.14992(5) 0.000000 0.000000 0.1292(14) Uani 1 8 d S T P . .
Cu2 Cu 0.20650(6) 0.000000 0.000000 0.1603(16) Uani 1 8 d S T P . .
O1 O 0.15373(17) 0.000000 0.04138(19) 0.150(3) Uani 1 2 d S T P . .
O2 O 0.2023(2) 0.000000 0.0409(2) 0.176(4) Uani 1 2 d S T P . .
O3 O 0.1041(3) 0.000000 0.000000 0.212(8) Uani 1 8 d S T P . .
O4 O 0.2546(4) 0.000000 0.000000 0.261(10) Uani 1 8 d S T P . .
N1 N 0.1747(2) 0.000000 0.1747(2) 0.193(7) Uani 1 4 d S T P A .
C1 C 0.1786(4) 0.000000 0.0535(3) 0.161(4) Uani 1 2 d S T P . .
C2 C 0.1781(3) 0.000000 0.0853(4) 0.169(4) Uani 1 2 d S T P . .
C3 C 0.1520(3) 0.000000 0.1014(3) 0.155(4) Uani 1 2 d S T P . .
H3 H 0.134504 0.000000 0.091804 0.186 Uiso 1 2 calc R U P . .
C4 C 0.1523(2) 0.000000 0.1314(3) 0.157(4) Uani 1 2 d S T P . .
C5 C 0.1804(4) 0.000000 0.1454(3) 0.181(5) Uani 1 2 d S T P . .
C6 C 0.2057(4) 0.000000 0.1316(4) 0.189(6) Uani 1 2 d S T P . .
H6 H 0.222913 0.000000 0.141703 0.227 Uiso 1 2 calc R U P . .
C7 C 0.2052(3) 0.000000 0.1010(4) 0.182(5) Uani 1 2 d S T P . .
H7 H 0.222385 0.000000 0.090906 0.219 Uiso 1 2 calc R U P . .
C8 C 0.1963(4) 0.000000 0.1963(4) 0.205(10) Uani 1 4 d S T P . .
C11 C 0.2388(3) 0.000000 0.2388(3) 0.205(9) Uani 1 4 d S T P . .
C9 C 0.1948(6) 0.0230(5) 0.2149(5) 0.237(16) Uani 0.5 1 d . . P A -1
H9A H 0.181638 0.037705 0.213858 0.284 Uiso 0.5 1 d R U P A -1
C10 C 0.2213(5) 0.0243(5) 0.2389(5) 0.224(14) Uani 0.5 1 d . . P A -1
H10A H 0.222877 0.039408 0.251471 0.269 Uiso 0.5 1 d R U P A -1


_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 1.936(9) . ?
Cu1 O1 1.936(9) 17 ?
Cu1 O1 1.936(9) 114 ?
Cu1 O1 1.936(9) 98 ?
Cu1 O3 2.135(16) . ?
Cu1 Cu2 2.636(4) . ?
Cu2 O2 1.915(11) . ?
Cu2 O2 1.916(11) 98 ?
Cu2 O2 1.916(11) 114 ?
Cu2 O2 1.916(11) 17 ?
Cu2 O4 2.239(18) . ?
O1 C1 1.289(14) . ?
O2 C1 1.252(15) . ?
N1 C5 1.394(17) . ?
N1 C5 1.394(17) 22 ?
N1 C8 1.42(3) . ?
C1 C2 1.481(17) . ?
C2 C3 1.428(16) . ?
C2 C7 1.460(16) . ?
C3 C4 1.395(15) . ?
C3 H3 0.9300 . ?
C4 C4 1.38(2) 22 ?
C4 C5 1.462(17) . ?
C5 C6 1.339(18) . ?
C6 C7 1.427(18) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.38(2) . ?
C11 C10 1.39(2) . ?
C11 C11 1.48(4) 145 ?
C9 C10 1.67(3) . ?
C9 H9A 0.9201 . ?
C10 H10A 0.9203 . ?

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 O1 89.52(4) . 17 ?
O1 Cu1 O1 89.52(4) . 114 ?
O1 Cu1 O1 169.5(5) 17 114 ?
O1 Cu1 O1 169.5(5) . 98 ?
O1 Cu1 O1 89.52(4) 17 98 ?
O1 Cu1 O1 89.52(4) 114 98 ?
O1 Cu1 O3 95.3(2) . . ?
O1 Cu1 O3 95.3(2) 17 . ?
O1 Cu1 O3 95.3(2) 114 . ?
O1 Cu1 O3 95.3(2) 98 . ?
O1 Cu1 Cu2 84.7(2) . . ?
O1 Cu1 Cu2 84.7(2) 17 . ?
O1 Cu1 Cu2 84.7(2) 114 . ?
O1 Cu1 Cu2 84.7(2) 98 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 168.3(5) . 98 ?
O2 Cu2 O2 89.41(6) . 114 ?
O2 Cu2 O2 89.41(6) 98 114 ?
O2 Cu2 O2 89.41(6) . 17 ?
O2 Cu2 O2 89.41(6) 98 17 ?
O2 Cu2 O2 168.3(5) 114 17 ?
O2 Cu2 O4 95.8(3) . . ?
O2 Cu2 O4 95.8(3) 98 . ?
O2 Cu2 O4 95.8(3) 114 . ?
O2 Cu2 O4 95.8(3) 17 . ?
O2 Cu2 Cu1 84.2(3) . . ?
O2 Cu2 Cu1 84.2(3) 98 . ?
O2 Cu2 Cu1 84.2(3) 114 . ?
O2 Cu2 Cu1 84.2(3) 17 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 121.3(9) . . ?
C1 O2 Cu2 123.8(9) . . ?
C5 N1 C5 111.9(18) . 22 ?
C5 N1 C8 124.1(9) . . ?
C5 N1 C8 124.1(9) 22 . ?
O2 C1 O1 126.0(14) . . ?
O2 C1 C2 119.0(13) . . ?
O1 C1 C2 115.0(14) . . ?
C3 C2 C7 118.1(14) . . ?
C3 C2 C1 122.7(13) . . ?
C7 C2 C1 119.2(15) . . ?
C4 C3 C2 121.1(11) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C4 C4 C3 134.3(7) 22 . ?
C4 C4 C5 108.5(9) 22 . ?
C3 C4 C5 117.2(12) . . ?
C6 C5 N1 129.5(15) . . ?
C6 C5 C4 124.9(14) . . ?
N1 C5 C4 105.6(16) . . ?
C5 C6 C7 117.6(14) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C6 C7 C2 121.1(14) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 N1 114.0(14) . . ?
C10 C11 C11 114.3(14) . 145 ?
C8 C9 C10 114(2) . . ?
C8 C9 H9A 125.5 . . ?
C10 C9 H9A 120.1 . . ?
C11 C10 C9 114(2) . . ?
C11 C10 H10A 125.2 . . ?
C9 C10 H10A 120.9 . . ?

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
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.000(0) . . . . ?
Cu1 O1 C1 O2 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.000(0) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C4 180.000(1) . . . 22 ?
C2 C3 C4 C5 0.000(0) . . . . ?
C5 N1 C5 C6 180.000(1) 22 . . . ?
C8 N1 C5 C6 0.000(1) . . . . ?
C5 N1 C5 C4 0.000(1) 22 . . . ?
C8 N1 C5 C4 180.000(1) . . . . ?
C4 C4 C5 C6 180.000(1) 22 . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C4 C5 N1 0.000(1) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
N1 C5 C6 C7 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C5 N1 C8 C9 121.7(13) . . . . ?
C5 N1 C8 C9 -58.3(13) 22 . . . ?
N1 C8 C9 C10 -176.1(14) . . . . ?
C11 C11 C10 C9 -176.2(14) 145 . . . ?
C8 C9 C10 C11 -8(3) . . . . ?

_refine_diff_density_max         0.877
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_210K
_database_code_depnum_ccdc_archive 'CCDC 2014951'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_210K                
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-210K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.590(5)
_cell_length_b                   46.590(5)
_cell_length_c                   46.590(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101130(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    186
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      19.8

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.321
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      210(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            45034
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.557
_diffrn_reflns_theta_max         31.807
_diffrn_reflns_theta_full        31.807
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4151
_reflns_number_gt                2472
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4151
_refine_ls_number_parameters     99
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.1602
_refine_ls_wR_factor_ref         0.4361
_refine_ls_wR_factor_gt          0.4139
_refine_ls_goodness_of_fit_ref   1.606
_refine_ls_restrained_S_all      1.606
_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_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 0.14952(3) 0.000000 0.000000 0.0948(7) Uani 1 8 d S T P . .
Cu2 Cu 0.20597(3) 0.000000 0.000000 0.1121(8) Uani 1 8 d S T P . .
O1 O 0.15369(9) 0.000000 0.04205(11) 0.1134(15) Uani 1 2 d S T P . .
O2 O 0.20189(11) 0.000000 0.04133(13) 0.1354(19) Uani 1 2 d S T P . .
O3 O 0.10329(19) 0.000000 0.000000 0.144(4) Uani 1 8 d S T P . .
O4 O 0.2525(2) 0.000000 0.000000 0.176(5) Uani 1 8 d S T P . .
N1 N 0.17444(13) 0.000000 0.17444(13) 0.184(6) Uani 1 4 d S T P A .
C1 C 0.17759(17) 0.000000 0.05436(18) 0.121(2) Uani 1 2 d S T P . .
C2 C 0.17761(16) 0.000000 0.08557(18) 0.135(3) Uani 1 2 d S T P . .
C3 C 0.15247(15) 0.000000 0.10106(18) 0.128(3) Uani 1 2 d S T P . .
H3 H 0.134805 0.000000 0.091318 0.154 Uiso 1 2 calc R U P . .
C4 C 0.15278(16) 0.000000 0.13107(17) 0.140(3) Uani 1 2 d S T P . .
C5 C 0.17950(19) 0.000000 0.1456(2) 0.165(4) Uani 1 2 d S T P . .
C6 C 0.20540(19) 0.000000 0.1306(2) 0.177(5) Uani 1 2 d S T P . .
H6 H 0.222954 0.000000 0.140511 0.212 Uiso 1 2 calc R U P . .
C7 C 0.20499(17) 0.000000 0.1006(2) 0.169(4) Uani 1 2 d S T P . .
H7 H 0.222291 0.000000 0.090232 0.203 Uiso 1 2 calc R U P . .
C8 C 0.19713(19) 0.000000 0.19713(19) 0.185(8) Uani 1 4 d S T P . .
C11 C 0.23737(19) 0.000000 0.23737(19) 0.224(10) Uani 1 4 d S T P . .
C9 C 0.1978(3) 0.0204(4) 0.2152(3) 0.200(8) Uani 0.5 1 d . . P A -1
H9A H 0.184656 0.035115 0.214213 0.240 Uiso 0.5 1 d R U P A -1
C10 C 0.2183(3) 0.0212(4) 0.2371(3) 0.227(11) Uani 0.5 1 d . . P A -1
H10A H 0.219884 0.036297 0.249732 0.272 Uiso 0.5 1 d R U P A -1


_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 1.969(5) 17 ?
Cu1 O1 1.969(5) 114 ?
Cu1 O1 1.969(5) 98 ?
Cu1 O1 1.969(5) . ?
Cu1 O3 2.154(9) . ?
Cu1 Cu2 2.630(2) . ?
Cu2 O2 1.935(6) 114 ?
Cu2 O2 1.935(6) 98 ?
Cu2 O2 1.935(6) 17 ?
Cu2 O2 1.935(6) . ?
Cu2 O4 2.169(11) . ?
O1 C1 1.252(8) . ?
O2 C1 1.284(9) . ?
N1 C5 1.365(10) . ?
N1 C5 1.365(10) 22 ?
N1 C8 1.495(15) . ?
C1 C2 1.454(11) . ?
C2 C3 1.376(10) . ?
C2 C7 1.456(10) . ?
C3 C4 1.398(10) . ?
C3 H3 0.9400 . ?
C4 C5 1.417(10) . ?
C4 C4 1.430(17) 22 ?
C5 C6 1.395(13) . ?
C6 C7 1.395(13) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.271(15) . ?
C11 C10 1.326(14) . ?
C11 C11 1.66(3) 145 ?
C9 C10 1.399(15) . ?
C9 H9A 0.9201 . ?
C10 H10A 0.9204 . ?

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 O1 168.7(3) 17 114 ?
O1 Cu1 O1 89.44(3) 17 98 ?
O1 Cu1 O1 89.44(3) 114 98 ?
O1 Cu1 O1 89.44(3) 17 . ?
O1 Cu1 O1 89.44(3) 114 . ?
O1 Cu1 O1 168.7(3) 98 . ?
O1 Cu1 O3 95.66(13) 17 . ?
O1 Cu1 O3 95.66(13) 114 . ?
O1 Cu1 O3 95.66(13) 98 . ?
O1 Cu1 O3 95.67(13) . . ?
O1 Cu1 Cu2 84.34(13) 17 . ?
O1 Cu1 Cu2 84.34(13) 114 . ?
O1 Cu1 Cu2 84.34(13) 98 . ?
O1 Cu1 Cu2 84.33(13) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.45(3) 114 98 ?
O2 Cu2 O2 168.7(3) 114 17 ?
O2 Cu2 O2 89.45(3) 98 17 ?
O2 Cu2 O2 89.45(3) 114 . ?
O2 Cu2 O2 168.7(3) 98 . ?
O2 Cu2 O2 89.45(3) 17 . ?
O2 Cu2 O4 95.64(15) 114 . ?
O2 Cu2 O4 95.64(15) 98 . ?
O2 Cu2 O4 95.64(15) 17 . ?
O2 Cu2 O4 95.63(15) . . ?
O2 Cu2 Cu1 84.36(15) 114 . ?
O2 Cu2 Cu1 84.36(15) 98 . ?
O2 Cu2 Cu1 84.36(15) 17 . ?
O2 Cu2 Cu1 84.37(15) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.9(5) . . ?
C1 O2 Cu2 123.8(5) . . ?
C5 N1 C5 109.9(9) . 22 ?
C5 N1 C8 125.1(5) . . ?
C5 N1 C8 125.0(5) 22 . ?
O1 C1 O2 124.6(8) . . ?
O1 C1 C2 117.3(7) . . ?
O2 C1 C2 118.2(7) . . ?
C3 C2 C7 119.6(8) . . ?
C3 C2 C1 121.6(7) . . ?
C7 C2 C1 118.8(8) . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 C4 134.4(4) . 22 ?
C5 C4 C4 106.5(5) . 22 ?
C6 C5 N1 130.1(7) . . ?
C6 C5 C4 121.4(9) . . ?
N1 C5 C4 108.6(9) . . ?
C5 C6 C7 119.3(8) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C2 119.6(8) . . ?
C6 C7 H7 120.2 . . ?
C2 C7 H7 120.2 . . ?
C9 C8 N1 119.1(9) . . ?
C10 C11 C11 118.6(8) . 145 ?
C8 C9 C10 121.3(16) . . ?
C8 C9 H9A 120.5 . . ?
C10 C9 H9A 118.3 . . ?
C11 C10 C9 116.4(15) . . ?
C11 C10 H10A 120.8 . . ?
C9 C10 H10A 122.6 . . ?

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 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.000(0) . . . . ?
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(1) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 121.1(9) . . . . ?
C5 N1 C8 C9 -58.9(9) 22 . . . ?
N1 C8 C9 C10 179.0(13) . . . . ?
C11 C11 C10 C9 179.1(12) 145 . . . ?
C8 C9 C10 C11 2(3) . . . . ?

_refine_diff_density_max         1.193
_refine_diff_density_min         -0.623
_refine_diff_density_rms         0.134

####################################################################### 
# 
# 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_DUT-49(Cu)_DMF_150K
_database_code_depnum_ccdc_archive 'CCDC 2014952'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_DMF_150K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice DMF molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-DMF-150K
_chemical_name_common            DUT-49(Cu)_DMF_150K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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 0.1490 1.8970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.660(5)
_cell_length_b                   45.660(5)
_cell_length_c                   45.660(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     95194(33)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    174
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      17.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.341
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.959
_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      150(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            169240
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_av_R_equivalents  0.0859
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -52
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         0.794
_diffrn_reflns_theta_max         31.604
_diffrn_reflns_theta_full        31.604
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             26374
_reflns_number_gt                16129
_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_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         26374
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.1855
_refine_ls_R_factor_gt           0.1385
_refine_ls_wR_factor_ref         0.3842
_refine_ls_wR_factor_gt          0.3589
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_restrained_S_all      1.348
_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_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 0.35208(2) -0.02280(2) -0.02988(2) 0.0692(3) Uani 1 1 d . . . . .
Cu2 Cu 0.29621(2) -0.03223(2) -0.04044(2) 0.0763(3) Uani 1 1 d . . . . .
O1 O 0.34131(11) -0.03060(13) 0.01103(12) 0.0861(15) Uani 1 1 d . . . . .
O2 O 0.29274(12) -0.03324(15) 0.00257(12) 0.0948(17) Uani 1 1 d . . . . .
O3 O 0.35455(11) -0.01636(13) -0.07203(12) 0.0851(15) Uani 1 1 d . . . . .
O4 O 0.30764(13) -0.02877(14) -0.08136(13) 0.0998(17) Uani 1 1 d . . . . .
O5 O 0.33869(11) 0.01813(12) -0.02482(13) 0.0872(15) Uani 1 1 d . . . . .
O6 O 0.29246(12) 0.01014(13) -0.03855(14) 0.0959(17) Uani 1 1 d . . . . .
O7 O 0.43538(12) -0.03664(13) 0.14298(11) 0.0827(14) Uani 1 1 d . . . . .
O8 O 0.42672(12) -0.04074(14) 0.19170(12) 0.0909(16) Uani 1 1 d . . . . .
O9 O 0.25066(13) -0.04186(17) -0.04924(16) 0.117(2) Uani 1 1 d . . . . .
O10 O 0.39721(12) -0.01314(17) -0.02084(16) 0.114(2) Uani 1 1 d . . . . .
N1 N 0.29404(17) 0.14669(19) -0.0122(3) 0.137(4) Uani 1 1 d . . . . .
N2 N 0.29797(17) -0.0420(3) 0.14083(18) 0.155(5) Uani 1 1 d . . . . .
C1 C 0.31280(18) 0.02663(18) -0.0294(2) 0.088(2) Uani 1 1 d . U . . .
C2 C 0.30675(12) 0.05823(9) -0.02644(18) 0.100(3) Uani 1 1 d G U . . .
C3 C 0.32867(9) 0.07697(11) -0.01670(17) 0.097(3) Uani 1 1 d G U . . .
H3A H 0.347748 0.069584 -0.012910 0.116 Uiso 1 1 calc R U . . .
C4 C 0.32268(11) 0.10652(11) -0.01250(18) 0.105(3) Uani 1 1 d G U . . .
C5 C 0.29477(13) 0.11733(9) -0.0180(2) 0.121(3) Uani 1 1 d G U . . .
C6 C 0.27284(10) 0.09859(13) -0.0278(2) 0.136(4) Uani 1 1 d G U . . .
H6A H 0.253765 0.105979 -0.031567 0.164 Uiso 1 1 calc R U . . .
C7 C 0.27883(11) 0.06904(12) -0.0320(2) 0.125(3) Uani 1 1 d G U . . .
H7A H 0.263848 0.056232 -0.038633 0.149 Uiso 1 1 calc R U . . .
C8 C 0.37908(9) 0.16285(12) 0.01305(18) 0.102(3) Uani 1 1 d G U . . .
C9 C 0.36909(11) 0.13548(11) 0.00424(18) 0.102(3) Uani 1 1 d G U . . .
H9A H 0.382193 0.119326 0.003614 0.122 Uiso 1 1 calc R U . . .
C10 C 0.33993(12) 0.13174(10) -0.00366(19) 0.112(3) Uani 1 1 d G U . . .
C11 C 0.32076(10) 0.15537(13) -0.0027(2) 0.134(4) Uani 1 1 d G U . . .
C12 C 0.33075(12) 0.18274(11) 0.0061(2) 0.140(4) Uani 1 1 d G U . . .
H12A H 0.317650 0.198890 0.006693 0.168 Uiso 1 1 calc R U . . .
C13 C 0.35991(13) 0.18648(10) 0.0140(2) 0.126(3) Uani 1 1 d G U . . .
H13A H 0.366741 0.205188 0.019993 0.151 Uiso 1 1 calc R U . . .
C15 C 0.38601(9) -0.04009(17) 0.15970(12) 0.093(2) Uani 1 1 d G U . . .
C16 C 0.37509(10) -0.03953(17) 0.13129(10) 0.097(2) Uani 1 1 d G U . . .
H16A H 0.388152 -0.038326 0.115143 0.116 Uiso 1 1 calc R U . . .
C17 C 0.34505(11) -0.04073(19) 0.12651(9) 0.104(3) Uani 1 1 d G U . . .
C18 C 0.32593(8) -0.0425(2) 0.15013(12) 0.124(3) Uani 1 1 d G U . . .
C19 C 0.33685(11) -0.0431(2) 0.17854(10) 0.133(4) Uani 1 1 d G U . . .
H19A H 0.323787 -0.044255 0.194689 0.160 Uiso 1 1 calc R U . . .
C20 C 0.36689(12) -0.0418(2) 0.18333(9) 0.119(3) Uani 1 1 d G U . . .
H20A H 0.374358 -0.042230 0.202742 0.143 Uiso 1 1 calc R U . . .
C21 C 0.31465(19) -0.0327(2) 0.01893(19) 0.088(2) Uani 1 1 d . . . . .
C22 C 0.30902(11) -0.03507(19) 0.05125(9) 0.106(3) Uani 1 1 d G U . . .
C23 C 0.28036(10) -0.0348(2) 0.06149(11) 0.122(3) Uani 1 1 d G U . . .
H23A H 0.264519 -0.033678 0.048048 0.147 Uiso 1 1 calc R U . . .
C24 C 0.27487(9) -0.0361(2) 0.09141(12) 0.135(4) Uani 1 1 d G U . . .
H24A H 0.255276 -0.035940 0.098406 0.162 Uiso 1 1 calc R U . . .
C25 C 0.29804(12) -0.0378(2) 0.11108(9) 0.121(3) Uani 1 1 d G U . . .
C26 C 0.32671(10) -0.03804(18) 0.10084(10) 0.101(3) Uani 1 1 d G U . . .
C27 C 0.33220(8) -0.03670(17) 0.07092(11) 0.094(2) Uani 1 1 d G U . . .
H27A H 0.351794 -0.036889 0.063923 0.113 Uiso 1 1 calc R U . . .
C28 C 0.33325(19) -0.0202(2) -0.0897(2) 0.091(2) Uani 1 1 d . . . . .
C29 C 0.41771(19) -0.0388(2) 0.16475(18) 0.084(2) Uani 1 1 d . . . . .
C30 C 0.22735(17) -0.0348(3) 0.19932(18) 0.188(5) Uani 1 1 d G U . . .
C31 C 0.23232(19) -0.0130(2) 0.1787(2) 0.204(6) Uani 1 1 d G U . . .
H31A H 0.220299 0.004031 0.178457 0.245 Uiso 1 1 calc R U . . .
C32 C 0.2549(2) -0.0159(3) 0.15848(17) 0.192(5) Uani 1 1 d G U . . .
H32A H 0.258261 -0.001015 0.144402 0.231 Uiso 1 1 calc R U . . .
C33 C 0.27245(16) -0.0408(3) 0.15886(16) 0.175(5) Uani 1 1 d G U . . .
C34 C 0.26748(18) -0.0627(2) 0.1795(2) 0.192(5) Uani 1 1 d G U . . .
H34A H 0.279496 -0.079633 0.179719 0.230 Uiso 1 1 calc R U . . .
C35 C 0.2449(2) -0.0597(2) 0.19969(19) 0.192(5) Uani 1 1 d G U . . .
H35A H 0.241534 -0.074589 0.213775 0.230 Uiso 1 1 calc R U . . .
C14 C 0.2703(3) 0.1671(3) -0.0156(3) 0.215(6) Uani 1 1 d G U . . .
C37 C 0.2680(3) 0.1817(3) -0.0422(3) 0.272(7) Uani 1 1 d G U . . .
H37A H 0.281759 0.178040 -0.057349 0.326 Uiso 1 1 calc R U . . .
C39 C 0.2454(3) 0.2017(3) -0.0466(3) 0.266(7) Uani 1 1 d G U . . .
H39A H 0.243798 0.211648 -0.064821 0.320 Uiso 1 1 calc R U . . .
C38 C 0.2252(2) 0.2070(3) -0.0245(3) 0.216(6) Uani 1 1 d DG U . . .
C36 C 0.2276(3) 0.1924(3) 0.0021(3) 0.271(7) Uani 1 1 d G U . . .
H36A H 0.213805 0.196018 0.017247 0.325 Uiso 1 1 calc R U . . .
C40 C 0.2501(3) 0.1724(3) 0.0065(3) 0.268(7) Uani 1 1 d G U . . .
H40A H 0.251765 0.162409 0.024720 0.322 Uiso 1 1 calc R U . . .


_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 O7 1.948(5) 18_655 ?
Cu1 O3 1.950(6) . ?
Cu1 O1 1.964(6) . ?
Cu1 O5 1.980(6) . ?
Cu1 O10 2.147(6) . ?
Cu1 Cu2 2.6315(13) . ?
Cu2 O6 1.944(6) . ?
Cu2 O4 1.946(6) . ?
Cu2 O8 1.954(6) 18_655 ?
Cu2 O2 1.971(6) . ?
Cu2 O9 2.164(6) . ?
O1 C21 1.273(9) . ?
O2 C21 1.249(10) . ?
O3 C28 1.276(10) . ?
O4 C28 1.290(10) . ?
O5 C1 1.262(9) . ?
O6 C1 1.266(10) . ?
O7 C29 1.284(9) . ?
O8 C29 1.301(9) . ?
N1 C11 1.354(9) . ?
N1 C5 1.367(9) . ?
N1 C14 1.436(10) . ?
N2 C18 1.345(9) . ?
N2 C25 1.372(10) . ?
N2 C33 1.428(9) . ?
C1 C2 1.476(9) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.452(6) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.473(10) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.467(10) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.446(6) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.502(9) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.58(9) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O7 Cu1 O3 89.1(2) 18_655 . ?
O7 Cu1 O1 90.1(2) 18_655 . ?
O3 Cu1 O1 168.6(2) . . ?
O7 Cu1 O5 168.5(2) 18_655 . ?
O3 Cu1 O5 89.5(2) . . ?
O1 Cu1 O5 89.0(2) . . ?
O7 Cu1 O10 96.9(3) 18_655 . ?
O3 Cu1 O10 95.9(3) . . ?
O1 Cu1 O10 95.4(3) . . ?
O5 Cu1 O10 94.6(3) . . ?
O7 Cu1 Cu2 85.57(15) 18_655 . ?
O3 Cu1 Cu2 84.25(16) . . ?
O1 Cu1 Cu2 84.37(16) . . ?
O5 Cu1 Cu2 82.90(15) . . ?
O10 Cu1 Cu2 177.5(2) . . ?
O6 Cu2 O4 89.2(3) . . ?
O6 Cu2 O8 168.5(2) . 18_655 ?
O4 Cu2 O8 89.7(3) . 18_655 ?
O6 Cu2 O2 88.4(3) . . ?
O4 Cu2 O2 168.6(2) . . ?
O8 Cu2 O2 90.4(3) 18_655 . ?
O6 Cu2 O9 97.2(3) . . ?
O4 Cu2 O9 95.5(3) . . ?
O8 Cu2 O9 94.3(3) 18_655 . ?
O2 Cu2 O9 95.9(3) . . ?
O6 Cu2 Cu1 85.10(16) . . ?
O4 Cu2 Cu1 84.43(17) . . ?
O8 Cu2 Cu1 83.36(17) 18_655 . ?
O2 Cu2 Cu1 84.22(16) . . ?
O9 Cu2 Cu1 177.7(2) . . ?
C21 O1 Cu1 121.5(5) . . ?
C21 O2 Cu2 122.1(5) . . ?
C28 O3 Cu1 124.0(5) . . ?
C28 O4 Cu2 123.4(6) . . ?
C1 O5 Cu1 124.1(5) . . ?
C1 O6 Cu2 122.8(5) . . ?
C29 O7 Cu1 122.6(5) . 24_656 ?
C29 O8 Cu2 124.8(5) . 24_656 ?
C11 N1 C5 109.1(6) . . ?
C11 N1 C14 121.6(9) . . ?
C5 N1 C14 129.2(10) . . ?
C18 N2 C25 108.2(6) . . ?
C18 N2 C33 126.4(8) . . ?
C25 N2 C33 124.6(8) . . ?
O5 C1 O6 124.0(8) . . ?
O5 C1 C2 117.4(7) . . ?
O6 C1 C2 118.3(6) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.8(5) . . ?
C7 C2 C1 120.2(5) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C10 105.5(4) . . ?
C3 C4 C10 134.5(4) . . ?
N1 C5 C6 130.4(5) . . ?
N1 C5 C4 109.6(5) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 119.4(5) . 6 ?
C13 C8 C28 120.6(5) . 6 ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 106.4(4) . . ?
C9 C10 C4 133.6(4) . . ?
N1 C11 C10 109.3(5) . . ?
N1 C11 C12 130.6(5) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 120.0(5) . . ?
C20 C15 C29 120.0(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C26 134.1(4) . . ?
C18 C17 C26 105.7(4) . . ?
N2 C18 C19 129.5(5) . . ?
N2 C18 C17 110.5(5) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O2 C21 O1 126.7(8) . . ?
O2 C21 C22 116.7(7) . . ?
O1 C21 C22 116.6(7) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 119.4(5) . . ?
C27 C22 C21 120.6(5) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
N2 C25 C26 109.5(5) . . ?
N2 C25 C24 130.2(5) . . ?
C26 C25 C24 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 134.1(4) . . ?
C25 C26 C17 105.9(4) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O3 C28 O4 123.1(8) . . ?
O3 C28 C8 119.3(7) . 12_554 ?
O4 C28 C8 117.5(7) . 12_554 ?
O7 C29 O8 122.6(8) . . ?
O7 C29 C15 120.1(7) . . ?
O8 C29 C15 117.3(7) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 113(3) . 9 ?
C35 C30 C38 125(2) . 9 ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 119.7(9) . . ?
C34 C33 N2 119.7(8) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 117.7(10) . . ?
C40 C14 N1 122.3(10) . . ?
C14 C37 C39 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C38 C39 C37 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C39 C38 C36 120.0 . . ?
C39 C38 C30 112.6(9) . 5 ?
C36 C38 C30 127.0(9) . 5 ?
C40 C36 C38 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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 O5 C1 O6 -1.9(13) . . . . ?
Cu1 O5 C1 C2 -176.2(6) . . . . ?
Cu2 O6 C1 O5 11.1(13) . . . . ?
Cu2 O6 C1 C2 -174.7(6) . . . . ?
O5 C1 C2 C3 -4.8(11) . . . . ?
O6 C1 C2 C3 -179.5(7) . . . . ?
O5 C1 C2 C7 178.3(7) . . . . ?
O6 C1 C2 C7 3.7(11) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -176.9(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -177.9(10) . . . . ?
C11 N1 C5 C6 179.0(7) . . . . ?
C14 N1 C5 C6 -2.7(19) . . . . ?
C11 N1 C5 C4 -0.5(12) . . . . ?
C14 N1 C5 C4 177.8(12) . . . . ?
C3 C4 C5 N1 179.6(9) . . . . ?
C10 C4 C5 N1 -2.0(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 178.4(7) . . . . ?
N1 C5 C6 C7 -179.5(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.9(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -177.6(8) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -177.1(10) . . . . ?
C5 C4 C10 C11 3.7(6) . . . . ?
C3 C4 C10 C11 -178.2(7) . . . . ?
C5 C4 C10 C9 -178.9(7) . . . . ?
C3 C4 C10 C9 -0.8(13) . . . . ?
C5 N1 C11 C10 3.0(12) . . . . ?
C14 N1 C11 C10 -175.5(11) . . . . ?
C5 N1 C11 C12 -179.3(7) . . . . ?
C14 N1 C11 C12 2.3(18) . . . . ?
C9 C10 C11 N1 178.1(9) . . . . ?
C4 C10 C11 N1 -4.1(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 177.8(7) . . . . ?
N1 C11 C12 C13 -177.6(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 177.5(8) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -180.0(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 173.5(9) . . . . ?
C25 N2 C18 C19 172.3(7) . . . . ?
C33 N2 C18 C19 2.6(19) . . . . ?
C25 N2 C18 C17 -4.3(12) . . . . ?
C33 N2 C18 C17 -174.1(12) . . . . ?
C16 C17 C18 N2 177.0(9) . . . . ?
C26 C17 C18 N2 1.9(9) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -175.2(7) . . . . ?
N2 C18 C19 C20 -176.4(11) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 180.0(7) . . . . ?
Cu2 O2 C21 O1 2.3(14) . . . . ?
Cu2 O2 C21 C22 -177.1(5) . . . . ?
Cu1 O1 C21 O2 7.8(13) . . . . ?
Cu1 O1 C21 C22 -172.8(5) . . . . ?
O2 C21 C22 C23 -6.3(11) . . . . ?
O1 C21 C22 C23 174.3(7) . . . . ?
O2 C21 C22 C27 175.5(7) . . . . ?
O1 C21 C22 C27 -3.9(11) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -178.2(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C18 N2 C25 C26 5.1(12) . . . . ?
C33 N2 C25 C26 175.1(11) . . . . ?
C18 N2 C25 C24 178.8(7) . . . . ?
C33 N2 C25 C24 -11.2(19) . . . . ?
C23 C24 C25 N2 -173.1(11) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
N2 C25 C26 C27 174.4(9) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C17 -3.9(9) . . . . ?
C24 C25 C26 C17 -178.3(7) . . . . ?
C16 C17 C26 C27 9.1(13) . . . . ?
C18 C17 C26 C27 -176.7(6) . . . . ?
C16 C17 C26 C25 -172.9(6) . . . . ?
C18 C17 C26 C25 1.2(6) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 177.7(9) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 178.2(8) . . . . ?
Cu1 O3 C28 O4 0.3(13) . . . . ?
Cu1 O3 C28 C8 176.5(6) . . . 12_554 ?
Cu2 O4 C28 O3 8.0(13) . . . . ?
Cu2 O4 C28 C8 -168.2(6) . . . 12_554 ?
Cu1 O7 C29 O8 -9.8(12) 24_656 . . . ?
Cu1 O7 C29 C15 172.1(6) 24_656 . . . ?
Cu2 O8 C29 O7 0.4(12) 24_656 . . . ?
Cu2 O8 C29 C15 178.6(5) 24_656 . . . ?
C16 C15 C29 O7 1.3(11) . . . . ?
C20 C15 C29 O7 -178.7(6) . . . . ?
C16 C15 C29 O8 -177.0(6) . . . . ?
C20 C15 C29 O8 3.0(10) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 165(6) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -171.4(9) . . . . ?
C18 N2 C33 C32 112.9(13) . . . . ?
C25 N2 C33 C32 -55.3(15) . . . . ?
C18 N2 C33 C34 -58.5(17) . . . . ?
C25 N2 C33 C34 133.3(11) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 171.4(9) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -163(7) 9 . . . ?
C11 N1 C14 C37 87.3(15) . . . . ?
C5 N1 C14 C37 -90.8(16) . . . . ?
C11 N1 C14 C40 -92.6(15) . . . . ?
C5 N1 C14 C40 89.2(16) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -180.0(14) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -173.3(12) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 172.2(14) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 180.0(14) . . . . ?

_refine_diff_density_max         0.909
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.167

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_210K
_database_code_depnum_ccdc_archive 'CCDC 2014956'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_NMP_210K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
_vrf_PLAT084_DUT-49Cu_NMP_210K   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: High wR2 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 200 K
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-210K
_chemical_name_common            DUT-49(Cu)_NMP_210K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.720(5)
_cell_length_b                   46.720(5)
_cell_length_c                   46.720(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101978(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    207
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      20.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.319
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      210(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45807
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.098
_diffrn_reflns_theta_max         31.761
_diffrn_reflns_theta_full        31.761
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4171
_reflns_number_gt                2839
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4171
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1834
_refine_ls_R_factor_gt           0.1559
_refine_ls_wR_factor_ref         0.4552
_refine_ls_wR_factor_gt          0.4399
_refine_ls_goodness_of_fit_ref   1.857
_refine_ls_restrained_S_all      1.857
_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_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 0.14981(3) 0.000000 0.000000 0.0769(7) Uani 1 8 d S T P . .
Cu2 Cu 0.20616(3) 0.000000 0.000000 0.0904(7) Uani 1 8 d S T P . .
O1 O 0.15372(9) 0.000000 0.04204(10) 0.0930(14) Uani 1 2 d S T P . .
O2 O 0.20195(10) 0.000000 0.04172(12) 0.1097(17) Uani 1 2 d S T P . .
O3 O 0.1035(2) 0.000000 0.000000 0.177(6) Uani 1 8 d S T P . .
O4 O 0.2526(2) 0.000000 0.000000 0.157(5) Uani 1 8 d S T P . .
N1 N 0.17473(12) 0.000000 0.17473(12) 0.130(4) Uani 1 4 d S T P A .
C1 C 0.17794(14) 0.000000 0.05464(16) 0.098(2) Uani 1 2 d S T P . .
C2 C 0.17798(13) 0.000000 0.08621(15) 0.098(2) Uani 1 2 d S T P . .
C3 C 0.15246(14) 0.000000 0.10121(15) 0.095(2) Uani 1 2 d S T P . .
H3 H 0.135180 0.000000 0.091323 0.114 Uiso 1 2 calc R U P . .
C4 C 0.15246(14) 0.000000 0.13132(16) 0.101(2) Uani 1 2 d S T P . .
C5 C 0.17969(17) 0.000000 0.14542(17) 0.116(3) Uani 1 2 d S T P . .
C6 C 0.20554(17) 0.000000 0.13072(19) 0.130(3) Uani 1 2 d S T P . .
H6 H 0.222931 0.000000 0.140407 0.156 Uiso 1 2 calc R U P . .
C7 C 0.20444(16) 0.000000 0.10092(19) 0.122(3) Uani 1 2 d S T P . .
H7 H 0.221404 0.000000 0.090509 0.146 Uiso 1 2 calc R U P . .
C8 C 0.19670(17) 0.000000 0.19670(17) 0.128(5) Uani 1 4 d S T P . .
C11 C 0.23867(17) 0.000000 0.23867(17) 0.131(4) Uani 1 4 d S T P . .
C9 C 0.1968(3) 0.0212(4) 0.2157(3) 0.154(6) Uani 0.5 1 d . . P A -1
H9A H 0.183688 0.035910 0.214746 0.185 Uiso 0.5 1 d R U P A -1
C10 C 0.2202(3) 0.0228(4) 0.2366(3) 0.155(6) Uani 0.5 1 d . . P A -1
H10A H 0.221706 0.037903 0.249254 0.186 Uiso 0.5 1 d R U P A -1


_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 1.973(5) . ?
Cu1 O1 1.973(5) 17 ?
Cu1 O1 1.973(5) 98 ?
Cu1 O1 1.973(5) 114 ?
Cu1 O3 2.162(12) . ?
Cu1 Cu2 2.633(2) . ?
Cu2 O2 1.959(6) . ?
Cu2 O2 1.959(6) 114 ?
Cu2 O2 1.959(6) 98 ?
Cu2 O2 1.959(6) 17 ?
Cu2 O4 2.170(11) . ?
O1 C1 1.276(7) . ?
O2 C1 1.274(8) . ?
N1 C5 1.389(9) . ?
N1 C5 1.389(9) 22 ?
N1 C8 1.452(13) . ?
C1 C2 1.475(10) . ?
C2 C3 1.383(9) . ?
C2 C7 1.414(9) . ?
C3 C4 1.407(10) . ?
C3 H3 0.9300 . ?
C4 C4 1.397(15) 22 ?
C4 C5 1.433(9) . ?
C5 C6 1.389(11) . ?
C6 C7 1.393(12) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.332(14) . ?
C11 C10 1.374(14) . ?
C11 C11 1.50(2) 145 ?
C9 C10 1.465(15) . ?
C9 H9A 0.9227 . ?
C10 H10A 0.9229 . ?

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 O1 89.51(2) . 17 ?
O1 Cu1 O1 169.4(3) . 98 ?
O1 Cu1 O1 89.51(2) 17 98 ?
O1 Cu1 O1 89.51(2) . 114 ?
O1 Cu1 O1 169.4(3) 17 114 ?
O1 Cu1 O1 89.51(2) 98 114 ?
O1 Cu1 O3 95.31(13) . . ?
O1 Cu1 O3 95.31(13) 17 . ?
O1 Cu1 O3 95.31(13) 98 . ?
O1 Cu1 O3 95.31(13) 114 . ?
O1 Cu1 Cu2 84.69(13) . . ?
O1 Cu1 Cu2 84.69(13) 17 . ?
O1 Cu1 Cu2 84.69(13) 98 . ?
O1 Cu1 Cu2 84.69(13) 114 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.42(3) . 114 ?
O2 Cu2 O2 168.5(3) . 98 ?
O2 Cu2 O2 89.42(3) 114 98 ?
O2 Cu2 O2 89.42(3) . 17 ?
O2 Cu2 O2 168.5(3) 114 17 ?
O2 Cu2 O2 89.42(3) 98 17 ?
O2 Cu2 O4 95.75(14) . . ?
O2 Cu2 O4 95.76(14) 114 . ?
O2 Cu2 O4 95.76(14) 98 . ?
O2 Cu2 O4 95.76(14) 17 . ?
O2 Cu2 Cu1 84.25(14) . . ?
O2 Cu2 Cu1 84.24(14) 114 . ?
O2 Cu2 Cu1 84.24(14) 98 . ?
O2 Cu2 Cu1 84.24(14) 17 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.8(5) . . ?
C1 O2 Cu2 124.0(5) . . ?
C5 N1 C5 109.2(8) . 22 ?
C5 N1 C8 125.4(4) . . ?
C5 N1 C8 125.4(4) 22 . ?
O2 C1 O1 124.2(7) . . ?
O2 C1 C2 118.2(6) . . ?
O1 C1 C2 117.5(6) . . ?
C3 C2 C7 120.5(7) . . ?
C3 C2 C1 120.4(6) . . ?
C7 C2 C1 119.1(6) . . ?
C2 C3 C4 120.4(6) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C4 C3 135.0(4) 22 . ?
C4 C4 C5 107.6(5) 22 . ?
C3 C4 C5 117.4(7) . . ?
N1 C5 C6 129.2(7) . . ?
N1 C5 C4 107.8(7) . . ?
C6 C5 C4 123.0(7) . . ?
C5 C6 C7 117.5(7) . . ?
C5 C6 H6 121.2 . . ?
C7 C6 H6 121.2 . . ?
C6 C7 C2 121.2(7) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 N1 118.4(7) . . ?
C10 C11 C11 119.6(7) . 145 ?
C8 C9 C10 119.1(13) . . ?
C8 C9 H9A 121.1 . . ?
C10 C9 H9A 119.5 . . ?
C11 C10 C9 118.4(13) . . ?
C11 C10 H10A 120.0 . . ?
C9 C10 H10A 121.5 . . ?

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
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.000(0) . . . . ?
Cu1 O1 C1 O2 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.000(0) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C2 C3 C4 C5 0.000(0) . . . . ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(1) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 122.2(8) . . . . ?
C5 N1 C8 C9 -57.8(8) 22 . . . ?
N1 C8 C9 C10 -175.2(10) . . . . ?
C11 C11 C10 C9 -175.3(10) 145 . . . ?
C8 C9 C10 C11 -10(2) . . . . ?

_refine_diff_density_max         1.098
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_230K
_database_code_depnum_ccdc_archive 'CCDC 2014955'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_NMP_230K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-230K
_chemical_name_common            DUT-49(Cu)_NMP_230K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.790(5)
_cell_length_b                   46.790(5)
_cell_length_c                   46.790(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102438(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    230(2)
_cell_measurement_reflns_used    193
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      19.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.317
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      230(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46055
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.096
_diffrn_reflns_theta_max         31.749
_diffrn_reflns_theta_full        31.749
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             4180
_reflns_number_gt                3109
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4180
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_gt           0.1468
_refine_ls_wR_factor_ref         0.4293
_refine_ls_wR_factor_gt          0.4171
_refine_ls_goodness_of_fit_ref   1.847
_refine_ls_restrained_S_all      1.847
_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_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 0.14976(2) 0.000000 0.000000 0.0709(6) Uani 1 8 d S T P . .
Cu2 Cu 0.20601(3) 0.000000 0.000000 0.0827(6) Uani 1 8 d S T P . .
O1 O 0.15377(8) 0.000000 0.04209(9) 0.0870(12) Uani 1 2 d S T P . .
O2 O 0.20184(9) 0.000000 0.04190(10) 0.1023(14) Uani 1 2 d S T P . .
O3 O 0.1036(2) 0.000000 0.000000 0.172(5) Uani 1 8 d S T P . .
O4 O 0.2525(2) 0.000000 0.000000 0.144(4) Uani 1 8 d S T P . .
N1 N 0.17452(10) 0.000000 0.17452(10) 0.123(3) Uani 1 4 d S T P A .
C1 C 0.17790(12) 0.000000 0.05444(13) 0.0899(16) Uani 1 2 d S T P . .
C2 C 0.17795(11) 0.000000 0.08620(13) 0.0913(17) Uani 1 2 d S T P . .
C3 C 0.15235(12) 0.000000 0.10132(13) 0.0882(17) Uani 1 2 d S T P . .
H3 H 0.135083 0.000000 0.091487 0.106 Uiso 1 2 calc R U P . .
C4 C 0.15241(12) 0.000000 0.13129(14) 0.0947(18) Uani 1 2 d S T P . .
C5 C 0.17957(14) 0.000000 0.14538(14) 0.109(2) Uani 1 2 d S T P . .
C6 C 0.20549(14) 0.000000 0.13055(17) 0.122(3) Uani 1 2 d S T P . .
H6 H 0.222884 0.000000 0.140163 0.147 Uiso 1 2 calc R U P . .
C7 C 0.20426(14) 0.000000 0.10113(17) 0.116(2) Uani 1 2 d S T P . .
H7 H 0.221218 0.000000 0.090767 0.139 Uiso 1 2 calc R U P . .
C8 C 0.19659(14) 0.000000 0.19659(14) 0.122(4) Uani 1 4 d S T P . .
C11 C 0.23881(14) 0.000000 0.23881(14) 0.126(4) Uani 1 4 d S T P . .
C9 C 0.1971(3) 0.0214(3) 0.2157(2) 0.144(5) Uani 0.5 1 d . . P A -1
H9A H 0.183917 0.036111 0.214685 0.173 Uiso 0.5 1 d R U P A -1
C10 C 0.2202(2) 0.0222(3) 0.2365(2) 0.149(6) Uani 0.5 1 d . . P A -1
H10A H 0.221753 0.037342 0.249163 0.178 Uiso 0.5 1 d R U P A -1


_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 1.978(4) 17 ?
Cu1 O1 1.978(4) 98 ?
Cu1 O1 1.978(4) 114 ?
Cu1 O1 1.978(4) . ?
Cu1 O3 2.162(10) . ?
Cu1 Cu2 2.6324(18) . ?
Cu2 O2 1.970(5) 98 ?
Cu2 O2 1.970(5) 114 ?
Cu2 O2 1.970(5) 17 ?
Cu2 O2 1.970(5) . ?
Cu2 O4 2.174(10) . ?
O1 C1 1.269(6) . ?
O2 C1 1.265(7) . ?
N1 C5 1.384(8) 22 ?
N1 C5 1.384(8) . ?
N1 C8 1.460(11) . ?
C1 C2 1.486(9) . ?
C2 C3 1.391(8) . ?
C2 C7 1.415(8) . ?
C3 C4 1.402(9) . ?
C3 H3 0.9300 . ?
C4 C4 1.397(13) 22 ?
C4 C5 1.432(8) . ?
C5 C6 1.397(10) . ?
C6 C7 1.378(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.342(12) . ?
C11 C10 1.360(13) . ?
C11 C11 1.480(19) 145 ?
C9 C10 1.458(13) . ?
C9 H9A 0.9240 . ?
C10 H10A 0.9243 . ?

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 O1 89.49(2) 17 98 ?
O1 Cu1 O1 169.1(2) 17 114 ?
O1 Cu1 O1 89.49(2) 98 114 ?
O1 Cu1 O1 89.48(2) 17 . ?
O1 Cu1 O1 169.1(2) 98 . ?
O1 Cu1 O1 89.48(2) 114 . ?
O1 Cu1 O3 95.44(11) 17 . ?
O1 Cu1 O3 95.44(11) 98 . ?
O1 Cu1 O3 95.44(11) 114 . ?
O1 Cu1 O3 95.44(11) . . ?
O1 Cu1 Cu2 84.56(11) 17 . ?
O1 Cu1 Cu2 84.56(11) 98 . ?
O1 Cu1 Cu2 84.56(11) 114 . ?
O1 Cu1 Cu2 84.56(11) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.44(2) 98 114 ?
O2 Cu2 O2 89.44(2) 98 17 ?
O2 Cu2 O2 168.6(2) 114 17 ?
O2 Cu2 O2 168.6(2) 98 . ?
O2 Cu2 O2 89.44(2) 114 . ?
O2 Cu2 O2 89.44(2) 17 . ?
O2 Cu2 O4 95.70(12) 98 . ?
O2 Cu2 O4 95.70(12) 114 . ?
O2 Cu2 O4 95.70(12) 17 . ?
O2 Cu2 O4 95.69(12) . . ?
O2 Cu2 Cu1 84.30(12) 98 . ?
O2 Cu2 Cu1 84.30(12) 114 . ?
O2 Cu2 Cu1 84.30(12) 17 . ?
O2 Cu2 Cu1 84.31(12) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.5(4) . . ?
C1 O2 Cu2 123.4(4) . . ?
C5 N1 C5 109.7(7) 22 . ?
C5 N1 C8 125.2(3) 22 . ?
C5 N1 C8 125.2(3) . . ?
O2 C1 O1 125.2(6) . . ?
O2 C1 C2 117.6(5) . . ?
O1 C1 C2 117.2(5) . . ?
C3 C2 C7 119.9(6) . . ?
C3 C2 C1 120.5(5) . . ?
C7 C2 C1 119.7(5) . . ?
C2 C3 C4 120.5(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C4 C4 C3 134.9(3) 22 . ?
C4 C4 C5 107.6(4) 22 . ?
C3 C4 C5 117.5(6) . . ?
N1 C5 C6 129.6(6) . . ?
N1 C5 C4 107.6(6) . . ?
C6 C5 C4 122.8(6) . . ?
C7 C6 C5 117.4(6) . . ?
C7 C6 H6 121.3 . . ?
C5 C6 H6 121.3 . . ?
C6 C7 C2 122.0(6) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C9 C8 N1 118.8(6) . . ?
C10 C11 C11 120.5(6) . 145 ?
C8 C9 C10 118.5(11) . . ?
C8 C9 H9A 120.7 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 120.5(12) . . ?
C11 C10 H10A 119.0 . . ?
C9 C10 H10A 120.4 . . ?

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
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
Cu1 O1 C1 O2 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C2 C3 C4 C5 0.000(0) . . . . ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 -58.4(7) 22 . . . ?
C5 N1 C8 C9 121.6(7) . . . . ?
N1 C8 C9 C10 -176.2(9) . . . . ?
C11 C11 C10 C9 -176.1(9) 145 . . . ?
C8 C9 C10 C11 -7.9(19) . . . . ?

_refine_diff_density_max         1.132
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.186

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_250K
_database_code_depnum_ccdc_archive 'CCDC 2014957'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_NMP_250K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-250K
_chemical_name_common            DUT-49(Cu)_NMP_250K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.770(5)
_cell_length_b                   46.770(5)
_cell_length_c                   46.770(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102306(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    250(2)
_cell_measurement_reflns_used    208
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      21.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.318
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.488
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      250(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45720
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.096
_diffrn_reflns_theta_max         31.746
_diffrn_reflns_theta_full        31.746
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4174
_reflns_number_gt                3248
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1500
_refine_ls_R_factor_gt           0.1320
_refine_ls_wR_factor_ref         0.4063
_refine_ls_wR_factor_gt          0.3924
_refine_ls_goodness_of_fit_ref   1.784
_refine_ls_restrained_S_all      1.784
_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_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 0.14971(2) 0.000000 0.000000 0.0688(5) Uani 1 8 d S T P . .
Cu2 Cu 0.20600(2) 0.000000 0.000000 0.0799(6) Uani 1 8 d S T P . .
O1 O 0.15380(7) 0.000000 0.04202(8) 0.0848(10) Uani 1 2 d S T P . .
O2 O 0.20191(8) 0.000000 0.04184(10) 0.1005(13) Uani 1 2 d S T P . .
O3 O 0.10334(19) 0.000000 0.000000 0.160(4) Uani 1 8 d S T P . .
O4 O 0.25242(19) 0.000000 0.000000 0.138(4) Uani 1 8 d S T P . .
N1 N 0.17461(9) 0.000000 0.17461(9) 0.129(3) Uani 1 4 d S T P A .
C1 C 0.17784(10) 0.000000 0.05442(12) 0.0887(15) Uani 1 2 d S T P . .
C2 C 0.17800(10) 0.000000 0.08613(11) 0.0901(15) Uani 1 2 d S T P . .
C3 C 0.15230(11) 0.000000 0.10131(12) 0.0875(15) Uani 1 2 d S T P . .
H3 H 0.135000 0.000000 0.091509 0.105 Uiso 1 2 calc R U P . .
C4 C 0.15250(11) 0.000000 0.13124(12) 0.0953(17) Uani 1 2 d S T P . .
C5 C 0.17956(12) 0.000000 0.14531(13) 0.111(2) Uani 1 2 d S T P . .
C6 C 0.20544(13) 0.000000 0.13047(15) 0.126(3) Uani 1 2 d S T P . .
H6 H 0.222830 0.000000 0.140103 0.151 Uiso 1 2 calc R U P . .
C7 C 0.20432(12) 0.000000 0.10116(15) 0.117(2) Uani 1 2 d S T P . .
H7 H 0.221325 0.000000 0.090858 0.140 Uiso 1 2 calc R U P . .
C8 C 0.19653(13) 0.000000 0.19653(13) 0.126(4) Uani 1 4 d S T P . .
C11 C 0.23863(13) 0.000000 0.23863(13) 0.129(4) Uani 1 4 d S T P . .
C9 C 0.1973(2) 0.0213(3) 0.2155(2) 0.146(5) Uani 0.5 1 d . . P A -1
H9A H 0.184110 0.036049 0.214505 0.176 Uiso 0.5 1 d R U P A -1
C10 C 0.2203(2) 0.0222(3) 0.2363(2) 0.150(5) Uani 0.5 1 d . . P A -1
H10A H 0.221869 0.037327 0.248872 0.179 Uiso 0.5 1 d R U P A -1


_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 1.975(4) 17 ?
Cu1 O1 1.975(4) 114 ?
Cu1 O1 1.975(4) 98 ?
Cu1 O1 1.975(4) . ?
Cu1 O3 2.169(9) . ?
Cu1 Cu2 2.6326(16) . ?
Cu2 O2 1.966(4) 98 ?
Cu2 O2 1.966(4) 114 ?
Cu2 O2 1.966(4) 17 ?
Cu2 O2 1.966(4) . ?
Cu2 O4 2.171(9) . ?
O1 C1 1.265(6) . ?
O2 C1 1.270(6) . ?
N1 C5 1.390(7) . ?
N1 C5 1.390(7) 22 ?
N1 C8 1.450(10) . ?
C1 C2 1.483(8) . ?
C2 C3 1.396(7) . ?
C2 C7 1.418(7) . ?
C3 C4 1.400(8) . ?
C3 H3 0.9300 . ?
C4 C4 1.406(12) 22 ?
C4 C5 1.427(7) . ?
C5 C6 1.395(9) . ?
C6 C7 1.371(10) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.336(11) . ?
C11 C10 1.350(12) . ?
C11 C11 1.505(17) 145 ?
C9 C10 1.452(12) . ?
C9 H9A 0.9236 . ?
C10 H10A 0.9239 . ?

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 O1 168.9(2) 17 114 ?
O1 Cu1 O1 89.462(19) 17 98 ?
O1 Cu1 O1 89.462(19) 114 98 ?
O1 Cu1 O1 89.462(19) 17 . ?
O1 Cu1 O1 89.462(19) 114 . ?
O1 Cu1 O1 168.9(2) 98 . ?
O1 Cu1 O3 95.56(10) 17 . ?
O1 Cu1 O3 95.56(10) 114 . ?
O1 Cu1 O3 95.56(10) 98 . ?
O1 Cu1 O3 95.56(10) . . ?
O1 Cu1 Cu2 84.44(10) 17 . ?
O1 Cu1 Cu2 84.44(10) 114 . ?
O1 Cu1 Cu2 84.44(10) 98 . ?
O1 Cu1 Cu2 84.44(10) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.46(2) 98 114 ?
O2 Cu2 O2 89.46(2) 98 17 ?
O2 Cu2 O2 168.8(2) 114 17 ?
O2 Cu2 O2 168.8(2) 98 . ?
O2 Cu2 O2 89.46(2) 114 . ?
O2 Cu2 O2 89.46(2) 17 . ?
O2 Cu2 O4 95.59(11) 98 . ?
O2 Cu2 O4 95.59(11) 114 . ?
O2 Cu2 O4 95.59(11) 17 . ?
O2 Cu2 O4 95.58(11) . . ?
O2 Cu2 Cu1 84.41(11) 98 . ?
O2 Cu2 Cu1 84.41(11) 114 . ?
O2 Cu2 Cu1 84.41(11) 17 . ?
O2 Cu2 Cu1 84.42(11) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.8(4) . . ?
C1 O2 Cu2 123.2(4) . . ?
C5 N1 C5 109.2(6) . 22 ?
C5 N1 C8 125.4(3) . . ?
C5 N1 C8 125.4(3) 22 . ?
O1 C1 O2 125.1(5) . . ?
O1 C1 C2 117.6(5) . . ?
O2 C1 C2 117.3(4) . . ?
C3 C2 C7 119.7(5) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.0(5) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C4 134.6(3) . 22 ?
C3 C4 C5 117.8(5) . . ?
C4 C4 C5 107.5(4) 22 . ?
N1 C5 C6 129.4(5) . . ?
N1 C5 C4 107.9(5) . . ?
C6 C5 C4 122.7(6) . . ?
C7 C6 C5 117.7(5) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 121.9(6) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C9 C8 N1 119.2(5) . . ?
C10 C11 C11 120.4(5) . 145 ?
C8 C9 C10 118.9(10) . . ?
C8 C9 H9A 120.4 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 120.3(11) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 120.4 . . ?

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 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C2 C3 C4 C5 0.000(0) . . . . ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 121.1(7) . . . . ?
C5 N1 C8 C9 -58.9(7) 22 . . . ?
N1 C8 C9 C10 -176.1(8) . . . . ?
C11 C11 C10 C9 -176.0(8) 145 . . . ?
C8 C9 C10 C11 -8.2(17) . . . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.179

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_298K
_database_code_depnum_ccdc_archive 'CCDC 2014962'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_298K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously

;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-298K
_chemical_name_common            DUT-49(Cu)_EtOH_298K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.660(5)
_cell_length_b                   46.660(5)
_cell_length_c                   46.660(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101586(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    279
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      21.2

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.320
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.492
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      298(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45960
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.952
_diffrn_reflns_theta_max         31.759
_diffrn_reflns_theta_full        31.759
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4181
_reflns_number_gt                3376
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4181
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_gt           0.0820
_refine_ls_wR_factor_ref         0.3009
_refine_ls_wR_factor_gt          0.2846
_refine_ls_goodness_of_fit_ref   1.317
_refine_ls_restrained_S_all      1.317
_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_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 0.15004(2) 0.000000 0.000000 0.0612(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20594(2) 0.000000 0.000000 0.0721(4) Uani 1 8 d S T P . .
O1 O 0.15384(5) 0.000000 0.04201(6) 0.0824(7) Uani 1 2 d S T P . .
O2 O 0.20208(5) 0.000000 0.04196(7) 0.0959(9) Uani 1 2 d S T P . .
O3 O 0.10350(11) 0.000000 0.000000 0.122(2) Uani 1 8 d S T P . .
O4 O 0.25259(13) 0.000000 0.000000 0.138(3) Uani 1 8 d S T P . .
N1 N 0.17468(6) 0.000000 0.17468(6) 0.147(3) Uani 1 4 d S T P A .
C1 C 0.17789(7) 0.000000 0.05424(8) 0.0833(10) Uani 1 2 d S T P . .
C2 C 0.17805(7) 0.000000 0.08622(8) 0.0965(12) Uani 1 2 d S T P . .
C3 C 0.15236(7) 0.000000 0.10126(8) 0.0909(12) Uani 1 2 d S T P . .
H3 H 0.134991 0.000000 0.091485 0.109 Uiso 1 2 calc R U P . .
C4 C 0.15283(8) 0.000000 0.13096(9) 0.1054(15) Uani 1 2 d S T P . .
C5 C 0.17971(8) 0.000000 0.14520(9) 0.128(2) Uani 1 2 d S T P . .
C6 C 0.20521(9) 0.000000 0.13056(11) 0.143(3) Uani 1 2 d S T P . .
H6 H 0.222584 0.000000 0.140338 0.172 Uiso 1 2 calc R U P . .
C7 C 0.20448(8) 0.000000 0.10111(11) 0.127(2) Uani 1 2 d S T P . .
H7 H 0.221567 0.000000 0.090841 0.152 Uiso 1 2 calc R U P . .
C8 C 0.19682(10) 0.000000 0.19682(10) 0.155(4) Uani 1 4 d S T P . .
C11 C 0.23852(9) 0.000000 0.23852(9) 0.148(4) Uani 1 4 d S T P . .
C9 C 0.19810(17) 0.0226(2) 0.21531(17) 0.170(5) Uani 0.5 1 d . . P A -1
H9A H 0.184950 0.037286 0.214315 0.204 Uiso 0.5 1 d R U P A -1
C10 C 0.22007(16) 0.0224(2) 0.23621(16) 0.178(5) Uani 0.5 1 d . . P A -1
H10A H 0.221610 0.037555 0.248828 0.213 Uiso 0.5 1 d R U P A -1


_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 1.968(3) 17 ?
Cu1 O1 1.968(3) 98 ?
Cu1 O1 1.968(3) 114 ?
Cu1 O1 1.968(3) . ?
Cu1 O3 2.171(5) . ?
Cu1 Cu2 2.6086(10) . ?
Cu2 O2 1.966(3) 114 ?
Cu2 O2 1.966(3) 98 ?
Cu2 O2 1.966(3) 17 ?
Cu2 O2 1.966(3) . ?
Cu2 O4 2.177(6) . ?
O1 C1 1.259(4) . ?
O2 C1 1.266(4) . ?
N1 C5 1.396(5) 22 ?
N1 C5 1.396(5) . ?
N1 C8 1.461(8) . ?
C1 C2 1.492(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.416(5) . ?
C3 C4 1.386(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(5) . ?
C4 C4 1.443(8) 22 ?
C5 C6 1.372(6) . ?
C6 C7 1.375(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.363(8) . ?
C11 C10 1.359(9) . ?
C11 C11 1.516(12) 145 ?
C9 C10 1.415(8) . ?
C9 H9A 0.9215 . ?
C10 H10A 0.9218 . ?

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 O1 89.533(12) 17 98 ?
O1 Cu1 O1 169.64(14) 17 114 ?
O1 Cu1 O1 89.533(12) 98 114 ?
O1 Cu1 O1 89.533(12) 17 . ?
O1 Cu1 O1 169.65(14) 98 . ?
O1 Cu1 O1 89.534(12) 114 . ?
O1 Cu1 O3 95.18(7) 17 . ?
O1 Cu1 O3 95.18(7) 98 . ?
O1 Cu1 O3 95.18(7) 114 . ?
O1 Cu1 O3 95.18(7) . . ?
O1 Cu1 Cu2 84.82(7) 17 . ?
O1 Cu1 Cu2 84.82(7) 98 . ?
O1 Cu1 Cu2 84.82(7) 114 . ?
O1 Cu1 Cu2 84.82(7) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.519(14) 114 98 ?
O2 Cu2 O2 169.48(15) 114 17 ?
O2 Cu2 O2 89.519(14) 98 17 ?
O2 Cu2 O2 89.519(14) 114 . ?
O2 Cu2 O2 169.49(15) 98 . ?
O2 Cu2 O2 89.519(14) 17 . ?
O2 Cu2 O4 95.26(7) 114 . ?
O2 Cu2 O4 95.26(7) 98 . ?
O2 Cu2 O4 95.26(7) 17 . ?
O2 Cu2 O4 95.26(7) . . ?
O2 Cu2 Cu1 84.74(7) 114 . ?
O2 Cu2 Cu1 84.74(7) 98 . ?
O2 Cu2 Cu1 84.74(7) 17 . ?
O2 Cu2 Cu1 84.74(7) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.1(2) . . ?
C1 O2 Cu2 122.2(2) . . ?
C5 N1 C5 109.3(4) 22 . ?
C5 N1 C8 125.3(2) 22 . ?
C5 N1 C8 125.3(2) . . ?
O1 C1 O2 126.1(4) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C7 120.3(4) . . ?
C3 C2 C1 120.1(3) . . ?
C7 C2 C1 119.7(4) . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C4 134.1(2) . 22 ?
C5 C4 C4 107.1(3) . 22 ?
C6 C5 N1 129.5(4) . . ?
C6 C5 C4 122.2(4) . . ?
N1 C5 C4 108.2(4) . . ?
C7 C6 C5 118.4(4) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C6 C7 C2 120.8(4) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 N1 118.6(4) . . ?
C10 C11 C11 120.2(4) . 145 ?
C8 C9 C10 117.6(8) . . ?
C8 C9 H9A 121.0 . . ?
C10 C9 H9A 121.4 . . ?
C11 C10 C9 121.1(8) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.5 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 -61.7(5) 22 . . . ?
C5 N1 C8 C9 118.3(5) . . . . ?
N1 C8 C9 C10 -178.7(7) . . . . ?
C11 C11 C10 C9 -178.7(7) 145 . . . ?
C8 C9 C10 C11 -2.7(14) . . . . ?

_refine_diff_density_max         0.480
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.168

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_298K
_database_code_depnum_ccdc_archive 'CCDC 2014958'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_NMP_298K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously

;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-298K
_chemical_name_common            DUT-49(Cu)_NMP_298K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.690(5)
_cell_length_b                   46.690(5)
_cell_length_c                   46.690(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101782(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    274
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      22.9

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.319
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.491
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      298(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45024
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.098
_diffrn_reflns_theta_max         31.760
_diffrn_reflns_theta_full        31.760
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             4129
_reflns_number_gt                3758
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4129
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0993
_refine_ls_wR_factor_ref         0.3487
_refine_ls_wR_factor_gt          0.3415
_refine_ls_goodness_of_fit_ref   1.696
_refine_ls_restrained_S_all      1.696
_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_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 0.14956(2) 0.000000 0.000000 0.0554(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20608(2) 0.000000 0.000000 0.0655(4) Uani 1 8 d S T P . .
O1 O 0.15374(5) 0.000000 0.04217(6) 0.0741(7) Uani 1 2 d S T P . .
O2 O 0.20194(5) 0.000000 0.04189(7) 0.0890(9) Uani 1 2 d S T P . .
O3 O 0.10309(12) 0.000000 0.000000 0.146(3) Uani 1 8 d S T P . .
O4 O 0.25250(13) 0.000000 0.000000 0.124(2) Uani 1 8 d S T P . .
N1 N 0.17459(6) 0.000000 0.17459(6) 0.126(3) Uani 1 4 d S T P A .
C1 C 0.17780(7) 0.000000 0.05429(8) 0.0764(10) Uani 1 2 d S T P . .
C2 C 0.17811(7) 0.000000 0.08608(8) 0.0831(11) Uani 1 2 d S T P . .
C3 C 0.15225(7) 0.000000 0.10149(8) 0.0808(11) Uani 1 2 d S T P . .
H3 H 0.134844 0.000000 0.091800 0.097 Uiso 1 2 calc R U P . .
C4 C 0.15277(8) 0.000000 0.13118(9) 0.0888(13) Uani 1 2 d S T P . .
C5 C 0.17948(9) 0.000000 0.14527(9) 0.1058(17) Uani 1 2 d S T P . .
C6 C 0.20534(9) 0.000000 0.13052(11) 0.123(2) Uani 1 2 d S T P . .
H6 H 0.222743 0.000000 0.140209 0.148 Uiso 1 2 calc R U P . .
C7 C 0.20426(8) 0.000000 0.10119(11) 0.1091(18) Uani 1 2 d S T P . .
H7 H 0.221325 0.000000 0.090918 0.131 Uiso 1 2 calc R U P . .
C8 C 0.19653(9) 0.000000 0.19653(9) 0.128(3) Uani 1 4 d S T P . .
C11 C 0.23858(8) 0.000000 0.23858(8) 0.122(3) Uani 1 4 d S T P . .
C9 C 0.19772(17) 0.0224(2) 0.21533(18) 0.148(4) Uani 0.5 1 d . . P A -1
H9A H 0.184570 0.037083 0.214329 0.178 Uiso 0.5 1 d R U P A -1
C10 C 0.22074(16) 0.0213(2) 0.23581(16) 0.150(4) Uani 0.5 1 d . . P A -1
H10A H 0.222284 0.036447 0.248431 0.180 Uiso 0.5 1 d R U P A -1


_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 1.978(3) . ?
Cu1 O1 1.978(3) 17 ?
Cu1 O1 1.978(3) 114 ?
Cu1 O1 1.978(3) 98 ?
Cu1 O3 2.170(6) . ?
Cu1 Cu2 2.6388(10) . ?
Cu2 O2 1.965(3) 98 ?
Cu2 O2 1.965(3) 114 ?
Cu2 O2 1.965(3) 17 ?
Cu2 O2 1.965(3) . ?
Cu2 O4 2.167(6) . ?
O1 C1 1.258(4) . ?
O2 C1 1.267(4) . ?
N1 C5 1.388(5) 22 ?
N1 C5 1.388(5) . ?
N1 C8 1.448(7) . ?
C1 C2 1.484(5) . ?
C2 C3 1.406(5) . ?
C2 C7 1.410(5) . ?
C3 C4 1.387(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.410(5) . ?
C4 C4 1.426(8) 22 ?
C5 C6 1.390(7) . ?
C6 C7 1.371(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.366(9) . ?
C11 C10 1.304(9) . ?
C11 C11 1.508(10) 145 ?
C9 C10 1.440(9) . ?
C9 H9A 0.9221 . ?
C10 H10A 0.9224 . ?

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 O1 89.443(14) . 17 ?
O1 Cu1 O1 89.443(14) . 114 ?
O1 Cu1 O1 168.68(14) 17 114 ?
O1 Cu1 O1 168.68(14) . 98 ?
O1 Cu1 O1 89.443(14) 17 98 ?
O1 Cu1 O1 89.443(14) 114 98 ?
O1 Cu1 O3 95.66(7) . . ?
O1 Cu1 O3 95.66(7) 17 . ?
O1 Cu1 O3 95.66(7) 114 . ?
O1 Cu1 O3 95.66(7) 98 . ?
O1 Cu1 Cu2 84.34(7) . . ?
O1 Cu1 Cu2 84.34(7) 17 . ?
O1 Cu1 Cu2 84.34(7) 114 . ?
O1 Cu1 Cu2 84.34(7) 98 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.447(15) 98 114 ?
O2 Cu2 O2 89.447(15) 98 17 ?
O2 Cu2 O2 168.72(16) 114 17 ?
O2 Cu2 O2 168.73(16) 98 . ?
O2 Cu2 O2 89.447(15) 114 . ?
O2 Cu2 O2 89.447(15) 17 . ?
O2 Cu2 O4 95.64(8) 98 . ?
O2 Cu2 O4 95.64(8) 114 . ?
O2 Cu2 O4 95.64(8) 17 . ?
O2 Cu2 O4 95.63(8) . . ?
O2 Cu2 Cu1 84.36(8) 98 . ?
O2 Cu2 Cu1 84.36(8) 114 . ?
O2 Cu2 Cu1 84.36(8) 17 . ?
O2 Cu2 Cu1 84.37(8) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.4(2) . . ?
C1 O2 Cu2 122.8(2) . . ?
C5 N1 C5 108.9(4) 22 . ?
C5 N1 C8 125.5(2) 22 . ?
C5 N1 C8 125.5(2) . . ?
O1 C1 O2 126.1(4) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 120.6(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C4 134.0(2) . 22 ?
C5 C4 C4 107.2(3) . 22 ?
N1 C5 C6 129.2(4) . . ?
N1 C5 C4 108.3(4) . . ?
C6 C5 C4 122.5(4) . . ?
C7 C6 C5 117.6(4) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 122.1(4) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C9 C8 N1 118.9(4) . . ?
C10 C11 C11 121.4(4) . 145 ?
C8 C9 C10 115.5(8) . . ?
C8 C9 H9A 120.6 . . ?
C10 C9 H9A 123.8 . . ?
C11 C10 C9 124.7(8) . . ?
C11 C10 H10A 118.1 . . ?
C9 C10 H10A 117.2 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 -60.9(5) 22 . . . ?
C5 N1 C8 C9 119.1(5) . . . . ?
N1 C8 C9 C10 -177.8(6) . . . . ?
C11 C11 C10 C9 -177.4(7) 145 . . . ?
C8 C9 C10 C11 -4.9(14) . . . . ?

_refine_diff_density_max         0.853
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.157

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_150K
_database_code_depnum_ccdc_archive 'CCDC 2014961'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT082_DUT-49Cu_NMP_150K   
;
PROBLEM: High R1 Value ..................................       0.23 Report
RESPONSE: High R1 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 200 K
;
_vrf_PLAT084_DUT-49Cu_NMP_150K   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.56 Report
RESPONSE: High wR2 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 200 K
;
_vrf_PLAT602_DUT-49Cu_NMP_150K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
_vrf_PLAT214_DUT-49Cu_NMP_150K   
;
PROBLEM: Atom C11       (Anion/Solvent) ADP max/min Ratio        9.7 prolat
RESPONSE: High degree of disorder, which cannot be treated by standard tools,
has been detected.
;
_vrf_PLAT234_DUT-49Cu_NMP_150K   
;
PROBLEM: Large Hirshfeld Difference C1       --C2       .       0.32 Ang.  
RESPONSE: Low quality of the diffraction data and high degree of the disorder
lead to the large Hirshfeld difference 
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-150K
_chemical_name_common            DUT-49(Cu)_NMP_150K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.430(5)
_cell_length_b                   46.430(5)
_cell_length_c                   46.430(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     100091(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    168
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      18.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.325
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.499
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.961
_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      150(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43712
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_av_R_equivalents  0.1085
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.105
_diffrn_reflns_theta_max         31.769
_diffrn_reflns_theta_full        31.769
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measured_fraction_theta_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_point_group_measured_fraction_full 0.944
_reflns_number_total             3910
_reflns_number_gt                1449
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3910
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.3402
_refine_ls_R_factor_gt           0.2537
_refine_ls_wR_factor_ref         0.5808
_refine_ls_wR_factor_gt          0.5512
_refine_ls_goodness_of_fit_ref   1.747
_refine_ls_restrained_S_all      1.747
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.044

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 0.15000(6) 0.000000 0.000000 0.1747(19) Uani 1 8 d S T P . .
Cu2 Cu 0.20669(7) 0.000000 0.000000 0.229(2) Uani 1 8 d S T P . .
O1 O 0.15346(17) 0.000000 0.0403(2) 0.189(3) Uani 1 2 d S T P . .
O2 O 0.2033(2) 0.000000 0.0395(3) 0.245(5) Uani 1 2 d S T P . .
O3 O 0.1032(3) 0.000000 0.000000 0.219(7) Uani 1 8 d S T P . .
O4 O 0.2545(4) 0.000000 0.000000 0.369(16) Uani 1 8 d S T P . .
N1 N 0.1749(3) 0.000000 0.1749(3) 0.277(11) Uani 1 4 d S T P A .
C1 C 0.1788(6) 0.000000 0.0519(4) 0.224(7) Uani 1 2 d S T P . .
C2 C 0.1780(4) 0.000000 0.0841(6) 0.229(6) Uani 1 2 d S T P . .
C3 C 0.1522(4) 0.000000 0.1017(4) 0.206(6) Uani 1 2 d S T P . .
H3 H 0.134415 0.000000 0.092498 0.247 Uiso 1 2 calc R U P . .
C4 C 0.1529(3) 0.000000 0.1321(3) 0.199(6) Uani 1 2 d S T P . .
C5 C 0.1821(6) 0.000000 0.1432(5) 0.242(8) Uani 1 2 d S T P . .
C6 C 0.2085(6) 0.000000 0.1328(6) 0.311(14) Uani 1 2 d S T P . .
H6 H 0.225804 0.000000 0.142911 0.373 Uiso 1 2 calc R U P . .
C7 C 0.2049(3) 0.000000 0.1063(7) 0.287(11) Uani 1 2 d S T P . .
H7 H 0.222358 0.000000 0.096564 0.344 Uiso 1 2 calc R U P . .
C8 C 0.1969(5) 0.000000 0.1969(5) 0.307(19) Uani 1 4 d S T P . .
C11 C 0.2438(3) 0.000000 0.2438(3) 0.81(9) Uani 1 4 d S T P . .
C9 C 0.1929(9) 0.0226(7) 0.2172(8) 0.40(4) Uani 0.5 1 d . . P A -1
H9A H 0.179760 0.037299 0.216238 0.484 Uiso 0.5 1 d R U P A -1
C10 C 0.2285(14) 0.0200(6) 0.2348(15) 0.43(3) Uani 0.5 1 d . . P A -1
H10A H 0.230037 0.035124 0.247395 0.515 Uiso 0.5 1 d R U P A -1


_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 1.876(11) . ?
Cu1 O1 1.876(11) 17 ?
Cu1 O1 1.876(11) 98 ?
Cu1 O1 1.876(11) 114 ?
Cu1 O3 2.174(14) . ?
Cu1 Cu2 2.632(4) . ?
Cu2 O2 1.840(14) 114 ?
Cu2 O2 1.840(14) 98 ?
Cu2 O2 1.840(14) 17 ?
Cu2 O2 1.840(14) . ?
Cu2 O4 2.217(17) . ?
O1 C1 1.29(2) . ?
O2 C1 1.28(2) . ?
N1 C5 1.51(2) . ?
N1 C5 1.51(2) 22 ?
N1 C8 1.45(4) . ?
C1 C2 1.49(2) . ?
C2 C3 1.45(2) . ?
C2 C7 1.62(2) . ?
C3 C4 1.412(17) . ?
C3 H3 0.9300 . ?
C4 C4 1.37(3) 22 ?
C4 C5 1.45(2) . ?
C5 C6 1.32(3) . ?
C6 C7 1.24(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.42(3) . ?
C11 C11 0.82(4) 145 ?
C11 C10 1.24(3) . ?
C9 C10 1.85(4) . ?
C9 H9A 0.9169 . ?
C10 H10A 0.9172 . ?

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 O1 89.58(4) . 17 ?
O1 Cu1 O1 170.2(5) . 98 ?
O1 Cu1 O1 89.58(4) 17 98 ?
O1 Cu1 O1 89.58(4) . 114 ?
O1 Cu1 O1 170.2(5) 17 114 ?
O1 Cu1 O1 89.58(4) 98 114 ?
O1 Cu1 O3 94.9(2) . . ?
O1 Cu1 O3 94.9(2) 17 . ?
O1 Cu1 O3 94.9(2) 98 . ?
O1 Cu1 O3 94.9(2) 114 . ?
O1 Cu1 Cu2 85.1(2) . . ?
O1 Cu1 Cu2 85.1(2) 17 . ?
O1 Cu1 Cu2 85.1(2) 98 . ?
O1 Cu1 Cu2 85.1(2) 114 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.58(6) 114 98 ?
O2 Cu2 O2 170.2(6) 114 17 ?
O2 Cu2 O2 89.58(5) 98 17 ?
O2 Cu2 O2 89.58(6) 114 . ?
O2 Cu2 O2 170.2(6) 98 . ?
O2 Cu2 O2 89.58(6) 17 . ?
O2 Cu2 O4 94.9(3) 114 . ?
O2 Cu2 O4 94.9(3) 98 . ?
O2 Cu2 O4 94.9(3) 17 . ?
O2 Cu2 O4 94.9(3) . . ?
O2 Cu2 Cu1 85.1(3) 114 . ?
O2 Cu2 Cu1 85.1(3) 98 . ?
O2 Cu2 Cu1 85.1(3) 17 . ?
O2 Cu2 Cu1 85.1(3) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 119.7(11) . . ?
C1 O2 Cu2 121.8(11) . . ?
C5 N1 C5 115(2) . 22 ?
C5 N1 C8 122.4(11) . . ?
C5 N1 C8 122.1(11) 22 . ?
O2 C1 O1 128.3(17) . . ?
O2 C1 C2 118.3(19) . . ?
O1 C1 C2 113(2) . . ?
C1 C2 C3 125.7(17) . . ?
C1 C2 C7 128(2) . . ?
C3 C2 C7 106(2) . . ?
C4 C3 C2 123.0(15) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C4 C4 C3 133.7(9) 22 . ?
C4 C4 C5 114.0(12) 22 . ?
C3 C4 C5 112.3(15) . . ?
C6 C5 C4 138(2) . . ?
C6 C5 N1 124.2(19) . . ?
C4 C5 N1 98(2) . . ?
C7 C6 C5 104(2) . . ?
C7 C6 H6 128.2 . . ?
C5 C6 H6 128.1 . . ?
C6 C7 C2 137(3) . . ?
C6 C7 H7 111.3 . . ?
C2 C7 H7 111.3 . . ?
C9 C8 N1 112.2(18) . . ?
C11 C11 C10 129.9(14) 145 . ?
C8 C9 C10 97(3) . . ?
C8 C9 H9A 127.1 . . ?
C10 C9 H9A 131.8 . . ?
C11 C10 C9 135(2) . . ?
C11 C10 H10A 108.3 . . ?
C9 C10 H10A 107.6 . . ?

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
O1 Cu1 O1 C1 -85.1(2) 17 . . . ?
O1 Cu1 O1 C1 85.1(2) 114 . . . ?
O3 Cu1 O1 C1 180.000(0) . . . . ?
Cu2 Cu1 O1 C1 0.000(0) . . . . ?
O2 Cu2 O2 C1 -85.1(3) 114 . . . ?
O2 Cu2 O2 C1 85.1(3) 17 . . . ?
O4 Cu2 O2 C1 180.000(0) . . . . ?
Cu1 Cu2 O2 C1 0.000(0) . . . . ?
Cu2 O2 C1 O1 0.000(1) . . . . ?
Cu2 O2 C1 C2 180.000(0) . . . . ?
Cu1 O1 C1 O2 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.000(0) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C7 0.000(1) . . . . ?
O1 C1 C2 C7 180.000(1) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C2 C3 C4 C4 180.000(1) . . . 22 ?
C2 C3 C4 C5 0.000(1) . . . . ?
C4 C4 C5 C6 180.000(2) 22 . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C4 C5 N1 0.000(1) 22 . . . ?
C3 C4 C5 N1 180.000(1) . . . . ?
C5 N1 C5 C6 180.000(1) 22 . . . ?
C8 N1 C5 C6 0.000(1) . . . . ?
C5 N1 C5 C4 0.000(1) 22 . . . ?
C8 N1 C5 C4 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
N1 C5 C6 C7 180.000(1) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C5 N1 C8 C9 127(2) . . . . ?
C5 N1 C8 C9 -53(2) 22 . . . ?
N1 C8 C9 C10 -167(2) . . . . ?
C11 C11 C10 C9 -155(5) 145 . . . ?
C8 C9 C10 C11 -45(10) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.150

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_270K
_database_code_depnum_ccdc_archive 'CCDC 2014960'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_NMP_270K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-270K
_chemical_name_common            DUT-49(Cu)_NMP_270K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.740(5)
_cell_length_b                   46.740(5)
_cell_length_c                   46.740(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102110(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    385
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      23.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.318
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.489
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      270(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45765
_diffrn_reflns_av_unetI/netI     0.0138
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.097
_diffrn_reflns_theta_max         31.746
_diffrn_reflns_theta_full        31.746
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4166
_reflns_number_gt                3459
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4166
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1320
_refine_ls_R_factor_gt           0.1201
_refine_ls_wR_factor_ref         0.3797
_refine_ls_wR_factor_gt          0.3696
_refine_ls_goodness_of_fit_ref   1.738
_refine_ls_restrained_S_all      1.738
_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_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 0.14962(2) 0.000000 0.000000 0.0627(5) Uani 1 8 d S T P . .
Cu2 Cu 0.20603(2) 0.000000 0.000000 0.0734(5) Uani 1 8 d S T P . .
O1 O 0.15374(6) 0.000000 0.04208(7) 0.0808(9) Uani 1 2 d S T P . .
O2 O 0.20190(7) 0.000000 0.04196(8) 0.0953(11) Uani 1 2 d S T P . .
O3 O 0.10324(16) 0.000000 0.000000 0.150(4) Uani 1 8 d S T P . .
O4 O 0.25243(16) 0.000000 0.000000 0.131(3) Uani 1 8 d S T P . .
N1 N 0.17451(8) 0.000000 0.17451(8) 0.127(3) Uani 1 4 d S T P A .
C1 C 0.17789(9) 0.000000 0.05435(10) 0.0832(12) Uani 1 2 d S T P . .
C2 C 0.17808(9) 0.000000 0.08609(10) 0.0876(14) Uani 1 2 d S T P . .
C3 C 0.15228(9) 0.000000 0.10145(10) 0.0847(14) Uani 1 2 d S T P . .
H3 H 0.134930 0.000000 0.091722 0.102 Uiso 1 2 calc R U P . .
C4 C 0.15262(10) 0.000000 0.13115(11) 0.0936(16) Uani 1 2 d S T P . .
C5 C 0.17946(11) 0.000000 0.14535(11) 0.109(2) Uani 1 2 d S T P . .
C6 C 0.20534(11) 0.000000 0.13043(13) 0.126(3) Uani 1 2 d S T P . .
H6 H 0.222741 0.000000 0.140089 0.151 Uiso 1 2 calc R U P . .
C7 C 0.20432(11) 0.000000 0.10103(13) 0.113(2) Uani 1 2 d S T P . .
H7 H 0.221341 0.000000 0.090729 0.135 Uiso 1 2 calc R U P . .
C8 C 0.19650(11) 0.000000 0.19650(11) 0.127(4) Uani 1 4 d S T P . .
C11 C 0.23869(11) 0.000000 0.23869(11) 0.127(3) Uani 1 4 d S T P . .
C9 C 0.1974(2) 0.0215(2) 0.2157(2) 0.149(5) Uani 0.5 1 d . . P A -1
H9A H 0.184208 0.036189 0.214702 0.179 Uiso 0.5 1 d R U P A -1
C10 C 0.22045(19) 0.0224(3) 0.23610(19) 0.151(5) Uani 0.5 1 d . . P A -1
H10A H 0.221992 0.037556 0.248718 0.182 Uiso 0.5 1 d R U P A -1


_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 1.976(3) . ?
Cu1 O1 1.976(3) 17 ?
Cu1 O1 1.976(3) 114 ?
Cu1 O1 1.976(3) 98 ?
Cu1 O3 2.168(7) . ?
Cu1 Cu2 2.6363(13) . ?
Cu2 O2 1.971(4) 98 ?
Cu2 O2 1.971(4) 114 ?
Cu2 O2 1.971(4) 17 ?
Cu2 O2 1.971(4) . ?
Cu2 O4 2.169(7) . ?
O1 C1 1.266(5) . ?
O2 C1 1.262(5) . ?
N1 C5 1.382(6) . ?
N1 C5 1.383(6) 22 ?
N1 C8 1.454(9) . ?
C1 C2 1.484(7) . ?
C2 C3 1.403(6) . ?
C2 C7 1.411(6) . ?
C3 C4 1.388(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.419(6) . ?
C4 C4 1.419(10) 22 ?
C5 C6 1.396(8) . ?
C6 C7 1.375(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.347(10) . ?
C11 C10 1.357(11) . ?
C11 C11 1.496(14) 145 ?
C9 C10 1.441(10) . ?
C9 H9A 0.9231 . ?
C10 H10A 0.9233 . ?

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 O1 89.457(17) . 17 ?
O1 Cu1 O1 89.457(17) . 114 ?
O1 Cu1 O1 168.82(18) 17 114 ?
O1 Cu1 O1 168.82(18) . 98 ?
O1 Cu1 O1 89.457(17) 17 98 ?
O1 Cu1 O1 89.457(17) 114 98 ?
O1 Cu1 O3 95.59(9) . . ?
O1 Cu1 O3 95.59(9) 17 . ?
O1 Cu1 O3 95.59(9) 114 . ?
O1 Cu1 O3 95.59(9) 98 . ?
O1 Cu1 Cu2 84.41(9) . . ?
O1 Cu1 Cu2 84.41(9) 17 . ?
O1 Cu1 Cu2 84.41(9) 114 . ?
O1 Cu1 Cu2 84.41(9) 98 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.450(19) 98 114 ?
O2 Cu2 O2 89.450(19) 98 17 ?
O2 Cu2 O2 168.76(19) 114 17 ?
O2 Cu2 O2 168.76(19) 98 . ?
O2 Cu2 O2 89.451(19) 114 . ?
O2 Cu2 O2 89.450(19) 17 . ?
O2 Cu2 O4 95.62(10) 98 . ?
O2 Cu2 O4 95.62(10) 114 . ?
O2 Cu2 O4 95.62(10) 17 . ?
O2 Cu2 O4 95.62(10) . . ?
O2 Cu2 Cu1 84.38(10) 98 . ?
O2 Cu2 Cu1 84.38(10) 114 . ?
O2 Cu2 Cu1 84.38(10) 17 . ?
O2 Cu2 Cu1 84.38(10) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.5(3) . . ?
C1 O2 Cu2 122.9(3) . . ?
C5 N1 C5 109.3(5) . 22 ?
C5 N1 C8 125.4(3) . . ?
C5 N1 C8 125.4(3) 22 . ?
O2 C1 O1 125.8(5) . . ?
O2 C1 C2 116.9(4) . . ?
O1 C1 C2 117.3(4) . . ?
C3 C2 C7 119.6(5) . . ?
C3 C2 C1 120.5(4) . . ?
C7 C2 C1 120.0(4) . . ?
C4 C3 C2 120.1(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 118.5(5) . . ?
C3 C4 C4 134.4(3) . 22 ?
C5 C4 C4 107.1(3) . 22 ?
N1 C5 C6 129.6(4) . . ?
N1 C5 C4 108.3(5) . . ?
C6 C5 C4 122.2(5) . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C2 121.7(5) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C9 C8 N1 119.5(5) . . ?
C10 C11 C11 120.5(5) . 145 ?
C8 C9 C10 119.1(9) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.6 . . ?
C11 C10 C9 120.4(9) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 120.3 . . ?

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
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
Cu1 O1 C1 O2 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 121.1(6) . . . . ?
C5 N1 C8 C9 -58.9(6) 22 . . . ?
N1 C8 C9 C10 -175.5(8) . . . . ?
C11 C11 C10 C9 -175.4(8) 145 . . . ?
C8 C9 C10 C11 -9.4(16) . . . . ?

_refine_diff_density_max         1.039
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.175

####################################################################### 
# 
# 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_DUT-49(Cu)_NMP_260K
_database_code_depnum_ccdc_archive 'CCDC 2014959'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_NMP_260K   
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice NMP molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-NMP-260K
_chemical_name_common            DUT-49(Cu)_NMP_260K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.760(5)
_cell_length_b                   46.760(5)
_cell_length_c                   46.760(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102241(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    260(2)
_cell_measurement_reflns_used    302
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      21.6

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.318
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.489
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      260(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45607
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.097
_diffrn_reflns_theta_max         31.754
_diffrn_reflns_theta_full        31.754
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4167
_reflns_number_gt                3382
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4167
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.1284
_refine_ls_wR_factor_ref         0.3934
_refine_ls_wR_factor_gt          0.3807
_refine_ls_goodness_of_fit_ref   1.780
_refine_ls_restrained_S_all      1.780
_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_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 0.14966(2) 0.000000 0.000000 0.0652(5) Uani 1 8 d S T P . .
Cu2 Cu 0.20600(2) 0.000000 0.000000 0.0758(5) Uani 1 8 d S T P . .
O1 O 0.15378(7) 0.000000 0.04208(8) 0.0822(10) Uani 1 2 d S T P . .
O2 O 0.20190(7) 0.000000 0.04199(9) 0.0969(12) Uani 1 2 d S T P . .
O3 O 0.10321(17) 0.000000 0.000000 0.154(4) Uani 1 8 d S T P . .
O4 O 0.25243(17) 0.000000 0.000000 0.133(3) Uani 1 8 d S T P . .
N1 N 0.17450(8) 0.000000 0.17450(8) 0.125(3) Uani 1 4 d S T P A .
C1 C 0.17788(9) 0.000000 0.05446(11) 0.0849(13) Uani 1 2 d S T P . .
C2 C 0.17809(9) 0.000000 0.08613(11) 0.0896(15) Uani 1 2 d S T P . .
C3 C 0.15227(10) 0.000000 0.10148(11) 0.0859(14) Uani 1 2 d S T P . .
H3 H 0.134920 0.000000 0.091752 0.103 Uiso 1 2 calc R U P . .
C4 C 0.15265(10) 0.000000 0.13121(11) 0.0947(16) Uani 1 2 d S T P . .
C5 C 0.17950(11) 0.000000 0.14533(12) 0.109(2) Uani 1 2 d S T P . .
C6 C 0.20539(12) 0.000000 0.13046(14) 0.128(3) Uani 1 2 d S T P . .
H6 H 0.222799 0.000000 0.140087 0.153 Uiso 1 2 calc R U P . .
C7 C 0.20425(11) 0.000000 0.10116(14) 0.115(2) Uani 1 2 d S T P . .
H7 H 0.221261 0.000000 0.090862 0.138 Uiso 1 2 calc R U P . .
C8 C 0.19653(12) 0.000000 0.19653(12) 0.128(4) Uani 1 4 d S T P . .
C11 C 0.23875(12) 0.000000 0.23875(12) 0.126(3) Uani 1 4 d S T P . .
C9 C 0.1971(2) 0.0213(3) 0.2158(2) 0.149(5) Uani 0.5 1 d . . P A -1
H9A H 0.183964 0.036026 0.214823 0.179 Uiso 0.5 1 d R U P A -1
C10 C 0.2205(2) 0.0223(3) 0.2362(2) 0.150(5) Uani 0.5 1 d . . P A -1
H10A H 0.222055 0.037419 0.248863 0.180 Uiso 0.5 1 d R U P A -1


_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 1.977(4) . ?
Cu1 O1 1.977(4) 17 ?
Cu1 O1 1.977(4) 114 ?
Cu1 O1 1.977(4) 98 ?
Cu1 O3 2.172(8) . ?
Cu1 Cu2 2.6344(14) . ?
Cu2 O2 1.973(4) 98 ?
Cu2 O2 1.973(4) 114 ?
Cu2 O2 1.973(4) 17 ?
Cu2 O2 1.973(4) . ?
Cu2 O4 2.171(8) . ?
O1 C1 1.267(5) . ?
O2 C1 1.266(6) . ?
N1 C5 1.384(7) 22 ?
N1 C5 1.384(7) . ?
N1 C8 1.456(9) . ?
C1 C2 1.481(7) . ?
C2 C3 1.405(7) . ?
C2 C7 1.411(7) . ?
C3 C4 1.390(7) . ?
C3 H3 0.9300 . ?
C4 C4 1.418(11) 22 ?
C4 C5 1.419(7) . ?
C5 C6 1.396(8) . ?
C6 C7 1.371(9) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.345(10) . ?
C11 C10 1.352(11) . ?
C11 C11 1.487(15) 145 ?
C9 C10 1.453(11) . ?
C9 H9A 0.9235 . ?
C10 H10A 0.9237 . ?

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 O1 89.457(18) . 17 ?
O1 Cu1 O1 89.457(18) . 114 ?
O1 Cu1 O1 168.83(19) 17 114 ?
O1 Cu1 O1 168.83(19) . 98 ?
O1 Cu1 O1 89.457(18) 17 98 ?
O1 Cu1 O1 89.457(18) 114 98 ?
O1 Cu1 O3 95.58(9) . . ?
O1 Cu1 O3 95.58(9) 17 . ?
O1 Cu1 O3 95.58(9) 114 . ?
O1 Cu1 O3 95.58(9) 98 . ?
O1 Cu1 Cu2 84.42(9) . . ?
O1 Cu1 Cu2 84.42(9) 17 . ?
O1 Cu1 Cu2 84.42(9) 114 . ?
O1 Cu1 Cu2 84.42(9) 98 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.46(2) 98 114 ?
O2 Cu2 O2 89.46(2) 98 17 ?
O2 Cu2 O2 168.9(2) 114 17 ?
O2 Cu2 O2 168.9(2) 98 . ?
O2 Cu2 O2 89.46(2) 114 . ?
O2 Cu2 O2 89.46(2) 17 . ?
O2 Cu2 O4 95.57(10) 98 . ?
O2 Cu2 O4 95.57(10) 114 . ?
O2 Cu2 O4 95.57(10) 17 . ?
O2 Cu2 O4 95.57(10) . . ?
O2 Cu2 Cu1 84.43(10) 98 . ?
O2 Cu2 Cu1 84.43(10) 114 . ?
O2 Cu2 Cu1 84.43(10) 17 . ?
O2 Cu2 Cu1 84.43(10) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.8(3) . . ?
C1 O2 Cu2 123.0(3) . . ?
C5 N1 C5 109.5(6) 22 . ?
C5 N1 C8 125.3(3) 22 . ?
C5 N1 C8 125.3(3) . . ?
O2 C1 O1 125.4(5) . . ?
O2 C1 C2 117.0(4) . . ?
O1 C1 C2 117.6(4) . . ?
C3 C2 C7 119.4(5) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.3(5) . . ?
C4 C3 C2 120.0(4) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C4 134.3(3) . 22 ?
C3 C4 C5 118.5(5) . . ?
C4 C4 C5 107.3(3) 22 . ?
N1 C5 C6 129.6(5) . . ?
N1 C5 C4 108.0(5) . . ?
C6 C5 C4 122.4(5) . . ?
C7 C6 C5 117.6(5) . . ?
C7 C6 H6 121.2 . . ?
C5 C6 H6 121.2 . . ?
C6 C7 C2 122.1(5) . . ?
C6 C7 H7 118.9 . . ?
C2 C7 H7 118.9 . . ?
C9 C8 N1 119.3(5) . . ?
C10 C11 C11 120.5(5) . 145 ?
C8 C9 C10 118.6(9) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.8 . . ?
C11 C10 C9 120.5(10) . . ?
C11 C10 H10A 119.1 . . ?
C9 C10 H10A 120.2 . . ?

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
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
Cu1 O1 C1 O2 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C2 C3 C4 C5 0.000(0) . . . . ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 -58.2(6) 22 . . . ?
C5 N1 C8 C9 121.8(6) . . . . ?
N1 C8 C9 C10 -175.2(8) . . . . ?
C11 C11 C10 C9 -175.0(8) 145 . . . ?
C8 C9 C10 C11 -10.2(16) . . . . ?

_refine_diff_density_max         1.044
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.178

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_240K
_database_code_depnum_ccdc_archive 'CCDC 2014963'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_240K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-240K
_chemical_name_common            DUT-49(Cu)_EtOH_240K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.710(5)
_cell_length_b                   46.710(5)
_cell_length_c                   46.710(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101913(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    240(2)
_cell_measurement_reflns_used    276
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      21.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.319
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      240(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45814
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.821
_diffrn_reflns_theta_max         31.762
_diffrn_reflns_theta_full        31.762
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             4173
_reflns_number_gt                3600
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4173
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0855
_refine_ls_wR_factor_ref         0.3227
_refine_ls_wR_factor_gt          0.3148
_refine_ls_goodness_of_fit_ref   1.492
_refine_ls_restrained_S_all      1.492
_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_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 0.15010(2) 0.000000 0.000000 0.0487(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20588(2) 0.000000 0.000000 0.0577(4) Uani 1 8 d S T P . .
O1 O 0.15384(5) 0.000000 0.04204(6) 0.0666(7) Uani 1 2 d S T P . .
O2 O 0.20204(5) 0.000000 0.04202(6) 0.0773(8) Uani 1 2 d S T P . .
O3 O 0.10375(11) 0.000000 0.000000 0.0975(18) Uani 1 8 d S T P . .
O4 O 0.25224(12) 0.000000 0.000000 0.111(2) Uani 1 8 d S T P . .
N1 N 0.17468(6) 0.000000 0.17468(6) 0.111(2) Uani 1 4 d S T P A .
C1 C 0.17791(7) 0.000000 0.05428(8) 0.0674(9) Uani 1 2 d S T P . .
C2 C 0.17805(7) 0.000000 0.08628(8) 0.0768(11) Uani 1 2 d S T P . .
C3 C 0.15231(7) 0.000000 0.10116(8) 0.0722(11) Uani 1 2 d S T P . .
H3 H 0.134980 0.000000 0.091361 0.087 Uiso 1 2 calc R U P . .
C4 C 0.15284(8) 0.000000 0.13103(8) 0.0827(13) Uani 1 2 d S T P . .
C5 C 0.17959(8) 0.000000 0.14533(9) 0.0989(17) Uani 1 2 d S T P . .
C6 C 0.20531(8) 0.000000 0.13044(10) 0.111(2) Uani 1 2 d S T P . .
H6 H 0.222718 0.000000 0.140105 0.133 Uiso 1 2 calc R U P . .
C7 C 0.20434(8) 0.000000 0.10100(10) 0.0989(16) Uani 1 2 d S T P . .
H7 H 0.221343 0.000000 0.090645 0.119 Uiso 1 2 calc R U P . .
C8 C 0.19679(9) 0.000000 0.19679(9) 0.116(3) Uani 1 4 d S T P . .
C11 C 0.23863(8) 0.000000 0.23863(8) 0.114(3) Uani 1 4 d S T P . .
C9 C 0.19809(16) 0.02186(19) 0.21555(16) 0.133(3) Uani 0.5 1 d . . P A -1
H9A H 0.184943 0.036559 0.214545 0.160 Uiso 0.5 1 d R U P A -1
C10 C 0.21964(16) 0.0221(2) 0.23644(16) 0.146(4) Uani 0.5 1 d . . P A -1
H10A H 0.221184 0.037225 0.249061 0.175 Uiso 0.5 1 d R U P A -1


_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 1.971(3) 17 ?
Cu1 O1 1.971(3) 98 ?
Cu1 O1 1.971(3) 114 ?
Cu1 O1 1.971(3) . ?
Cu1 O3 2.165(5) . ?
Cu1 Cu2 2.6054(10) . ?
Cu2 O2 1.971(3) 114 ?
Cu2 O2 1.971(3) 98 ?
Cu2 O2 1.971(3) 17 ?
Cu2 O2 1.971(3) . ?
Cu2 O4 2.165(6) . ?
O1 C1 1.261(4) . ?
O2 C1 1.264(4) . ?
N1 C5 1.390(5) . ?
N1 C5 1.390(5) 22 ?
N1 C8 1.460(7) . ?
C1 C2 1.495(5) . ?
C2 C3 1.389(5) . ?
C2 C7 1.407(5) . ?
C3 C4 1.396(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(5) . ?
C4 C4 1.441(8) 22 ?
C5 C6 1.388(6) . ?
C6 C7 1.376(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.347(8) . ?
C11 C10 1.365(8) . ?
C11 C11 1.502(11) 145 ?
C9 C10 1.402(8) . ?
C9 H9A 0.9225 . ?
C10 H10A 0.9227 . ?

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 O1 89.550(12) 17 98 ?
O1 Cu1 O1 169.83(14) 17 114 ?
O1 Cu1 O1 89.550(12) 98 114 ?
O1 Cu1 O1 89.550(12) 17 . ?
O1 Cu1 O1 169.83(14) 98 . ?
O1 Cu1 O1 89.550(12) 114 . ?
O1 Cu1 O3 95.08(7) 17 . ?
O1 Cu1 O3 95.08(7) 98 . ?
O1 Cu1 O3 95.08(7) 114 . ?
O1 Cu1 O3 95.09(7) . . ?
O1 Cu1 Cu2 84.92(7) 17 . ?
O1 Cu1 Cu2 84.92(7) 98 . ?
O1 Cu1 Cu2 84.92(7) 114 . ?
O1 Cu1 Cu2 84.91(7) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.526(13) 114 98 ?
O2 Cu2 O2 169.57(15) 114 17 ?
O2 Cu2 O2 89.526(13) 98 17 ?
O2 Cu2 O2 89.526(13) 114 . ?
O2 Cu2 O2 169.56(15) 98 . ?
O2 Cu2 O2 89.526(13) 17 . ?
O2 Cu2 O4 95.22(7) 114 . ?
O2 Cu2 O4 95.22(7) 98 . ?
O2 Cu2 O4 95.22(7) 17 . ?
O2 Cu2 O4 95.22(7) . . ?
O2 Cu2 Cu1 84.78(7) 114 . ?
O2 Cu2 Cu1 84.78(7) 98 . ?
O2 Cu2 Cu1 84.78(7) 17 . ?
O2 Cu2 Cu1 84.78(7) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.0(2) . . ?
C1 O2 Cu2 122.2(2) . . ?
C5 N1 C5 109.0(4) . 22 ?
C5 N1 C8 125.5(2) . . ?
C5 N1 C8 125.5(2) 22 . ?
O1 C1 O2 126.1(3) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 116.7(3) . . ?
C3 C2 C7 120.7(4) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 119.5(3) . . ?
C2 C3 C4 119.0(3) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 119.1(4) . . ?
C3 C4 C4 134.0(2) . 22 ?
C5 C4 C4 106.9(2) . 22 ?
C6 C5 N1 129.6(3) . . ?
C6 C5 C4 121.8(4) . . ?
N1 C5 C4 108.6(4) . . ?
C7 C6 C5 118.2(3) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 N1 119.5(4) . . ?
C10 C11 C11 120.8(4) . 145 ?
C8 C9 C10 119.4(7) . . ?
C8 C9 H9A 120.1 . . ?
C10 C9 H9A 120.5 . . ?
C11 C10 C9 120.8(7) . . ?
C11 C10 H10A 118.7 . . ?
C9 C10 H10A 120.5 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.0 . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 119.4(5) . . . . ?
C5 N1 C8 C9 -60.6(5) 22 . . . ?
N1 C8 C9 C10 -178.9(6) . . . . ?
C11 C11 C10 C9 -178.8(7) 145 . . . ?
C8 C9 C10 C11 -2.4(13) . . . . ?

_refine_diff_density_max         0.636
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.117

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_210K
_database_code_depnum_ccdc_archive 'CCDC 2014965'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_210K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-210K
_chemical_name_common            DUT-49(Cu)_EtOH_210K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.730(5)
_cell_length_b                   46.730(5)
_cell_length_c                   46.730(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     102044(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    210(2)
_cell_measurement_reflns_used    253
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      21.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.319
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.490
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      210(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffen_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45743
_diffrn_reflns_av_unetI/netI     0.0149
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.950
_diffrn_reflns_theta_max         31.753
_diffrn_reflns_theta_full        31.753
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             4153
_reflns_number_gt                3626
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4153
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0922
_refine_ls_wR_factor_ref         0.3511
_refine_ls_wR_factor_gt          0.3339
_refine_ls_goodness_of_fit_ref   1.659
_refine_ls_restrained_S_all      1.659
_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_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 0.15011(2) 0.000000 0.000000 0.0429(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20585(2) 0.000000 0.000000 0.0514(4) Uani 1 8 d S T P . .
O1 O 0.15387(5) 0.000000 0.04201(6) 0.0596(8) Uani 1 2 d S T P . .
O2 O 0.20202(6) 0.000000 0.04201(7) 0.0693(9) Uani 1 2 d S T P . .
O3 O 0.10393(12) 0.000000 0.000000 0.0870(19) Uani 1 8 d S T P . .
O4 O 0.25232(13) 0.000000 0.000000 0.100(2) Uani 1 8 d S T P . .
N1 N 0.17459(7) 0.000000 0.17459(7) 0.100(2) Uani 1 4 d S T P A .
C1 C 0.17787(7) 0.000000 0.05438(8) 0.0596(10) Uani 1 2 d S T P . .
C2 C 0.17791(7) 0.000000 0.08631(9) 0.0682(11) Uani 1 2 d S T P . .
C3 C 0.15232(8) 0.000000 0.10122(9) 0.0638(11) Uani 1 2 d S T P . .
H3 H 0.134791 0.000000 0.091341 0.077 Uiso 1 2 calc R U P . .
C4 C 0.15282(8) 0.000000 0.13100(9) 0.0732(13) Uani 1 2 d S T P . .
C5 C 0.17959(9) 0.000000 0.14534(9) 0.0864(16) Uani 1 2 d S T P . .
C6 C 0.20538(9) 0.000000 0.13038(11) 0.097(2) Uani 1 2 d S T P . .
H6 H 0.222982 0.000000 0.140106 0.117 Uiso 1 2 calc R U P . .
C7 C 0.20433(9) 0.000000 0.10099(11) 0.0876(16) Uani 1 2 d S T P . .
H7 H 0.221489 0.000000 0.090490 0.105 Uiso 1 2 calc R U P . .
C8 C 0.19678(9) 0.000000 0.19678(9) 0.104(3) Uani 1 4 d S T P . .
C11 C 0.23853(8) 0.000000 0.23853(8) 0.101(3) Uani 1 4 d S T P . .
C9 C 0.19805(17) 0.0217(2) 0.21584(17) 0.118(3) Uani 0.5 1 d . . P A -1
H9A H 0.184904 0.036366 0.214842 0.142 Uiso 0.5 1 d R U P A -1
C10 C 0.21913(18) 0.0220(2) 0.23633(18) 0.131(4) Uani 0.5 1 d . . P A -1
H10A H 0.220670 0.037077 0.248950 0.157 Uiso 0.5 1 d R U P A -1


_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 1.971(3) . ?
Cu1 O1 1.971(3) 17 ?
Cu1 O1 1.971(3) 98 ?
Cu1 O1 1.971(3) 114 ?
Cu1 O3 2.158(6) . ?
Cu1 Cu2 2.6047(11) . ?
Cu2 O2 1.971(3) 114 ?
Cu2 O2 1.971(3) 98 ?
Cu2 O2 1.971(3) 17 ?
Cu2 O2 1.971(3) . ?
Cu2 O4 2.171(6) . ?
O1 C1 1.262(4) . ?
O2 C1 1.268(4) . ?
N1 C5 1.387(5) . ?
N1 C5 1.387(5) 22 ?
N1 C8 1.466(7) . ?
C1 C2 1.492(6) . ?
C2 C3 1.384(6) . ?
C2 C7 1.413(5) . ?
C3 C4 1.392(6) . ?
C3 H3 0.9400 . ?
C4 C5 1.419(5) . ?
C4 C4 1.442(9) 22 ?
C5 C6 1.393(6) . ?
C6 C7 1.374(7) . ?
C6 H6 0.9400 . ?
C7 H7 0.9400 . ?
C8 C9 1.350(8) . ?
C11 C10 1.373(9) . ?
C11 C11 1.516(11) 145 ?
C9 C10 1.374(9) . ?
C9 H9A 0.9229 . ?
C10 H10A 0.9231 . ?

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 O1 89.545(13) . 17 ?
O1 Cu1 O1 169.78(15) . 98 ?
O1 Cu1 O1 89.546(13) 17 98 ?
O1 Cu1 O1 89.545(13) . 114 ?
O1 Cu1 O1 169.78(15) 17 114 ?
O1 Cu1 O1 89.546(13) 98 114 ?
O1 Cu1 O3 95.11(7) . . ?
O1 Cu1 O3 95.11(7) 17 . ?
O1 Cu1 O3 95.11(7) 98 . ?
O1 Cu1 O3 95.11(7) 114 . ?
O1 Cu1 Cu2 84.89(7) . . ?
O1 Cu1 Cu2 84.89(7) 17 . ?
O1 Cu1 Cu2 84.89(7) 98 . ?
O1 Cu1 Cu2 84.89(7) 114 . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.527(15) 114 98 ?
O2 Cu2 O2 169.57(16) 114 17 ?
O2 Cu2 O2 89.527(15) 98 17 ?
O2 Cu2 O2 89.526(15) 114 . ?
O2 Cu2 O2 169.57(16) 98 . ?
O2 Cu2 O2 89.526(15) 17 . ?
O2 Cu2 O4 95.22(8) 114 . ?
O2 Cu2 O4 95.22(8) 98 . ?
O2 Cu2 O4 95.22(8) 17 . ?
O2 Cu2 O4 95.22(8) . . ?
O2 Cu2 Cu1 84.78(8) 114 . ?
O2 Cu2 Cu1 84.78(8) 98 . ?
O2 Cu2 Cu1 84.78(8) 17 . ?
O2 Cu2 Cu1 84.78(8) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.4(3) . . ?
C1 O2 Cu2 122.3(3) . . ?
C5 N1 C5 109.4(4) . 22 ?
C5 N1 C8 125.3(2) . . ?
C5 N1 C8 125.3(2) 22 . ?
O1 C1 O2 125.6(4) . . ?
O1 C1 C2 117.3(3) . . ?
O2 C1 C2 117.1(3) . . ?
C3 C2 C7 120.7(4) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 119.1(4) . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.2(4) . . ?
C3 C4 C4 134.0(2) . 22 ?
C5 C4 C4 106.8(3) . 22 ?
N1 C5 C6 129.8(4) . . ?
N1 C5 C4 108.5(4) . . ?
C6 C5 C4 121.7(4) . . ?
C7 C6 C5 118.1(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 N1 119.9(4) . . ?
C10 C11 C11 121.3(4) . 145 ?
C8 C9 C10 119.9(8) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 120.4 . . ?
C11 C10 C9 121.2(8) . . ?
C11 C10 H10A 118.2 . . ?
C9 C10 H10A 120.6 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 120.1(5) . . . . ?
C5 N1 C8 C9 -59.9(5) 22 . . . ?
N1 C8 C9 C10 -178.9(7) . . . . ?
C11 C11 C10 C9 -178.8(7) 145 . . . ?
C8 C9 C10 C11 -2.3(15) . . . . ?

_refine_diff_density_max         1.125
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_180K
_database_code_depnum_ccdc_archive 'CCDC 2014964'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_180K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-180K
_chemical_name_common            DUT-49(Cu)_EtOH_180K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.690(5)
_cell_length_b                   46.690(5)
_cell_length_c                   46.690(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101782(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    308
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      23.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.319
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.491
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      180(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45718
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.951
_diffrn_reflns_theta_max         31.736
_diffrn_reflns_theta_full        31.737
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4143
_reflns_number_gt                3582
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0988
_refine_ls_wR_factor_ref         0.3662
_refine_ls_wR_factor_gt          0.3503
_refine_ls_goodness_of_fit_ref   1.724
_refine_ls_restrained_S_all      1.724
_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_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 0.15021(2) 0.000000 0.000000 0.0462(5) Uani 1 8 d S T P . .
Cu2 Cu 0.20600(2) 0.000000 0.000000 0.0573(5) Uani 1 8 d S T P . .
O1 O 0.15397(5) 0.000000 0.04197(7) 0.0629(8) Uani 1 2 d S T P . .
O2 O 0.20221(6) 0.000000 0.04197(8) 0.0757(10) Uani 1 2 d S T P . .
O3 O 0.10402(12) 0.000000 0.000000 0.0862(19) Uani 1 8 d S T P . .
O4 O 0.25262(14) 0.000000 0.000000 0.106(3) Uani 1 8 d S T P . .
N1 N 0.17457(7) 0.000000 0.17457(7) 0.108(3) Uani 1 4 d S T P A .
C1 C 0.17799(8) 0.000000 0.05430(9) 0.0652(11) Uani 1 2 d S T P . .
C2 C 0.17799(8) 0.000000 0.08630(9) 0.0739(13) Uani 1 2 d S T P . .
C3 C 0.15242(8) 0.000000 0.10116(10) 0.0684(12) Uani 1 2 d S T P . .
H3 H 0.134734 0.000000 0.091100 0.082 Uiso 1 2 calc R U P . .
C4 C 0.15273(9) 0.000000 0.13103(10) 0.0795(14) Uani 1 2 d S T P . .
C5 C 0.17956(10) 0.000000 0.14529(10) 0.0939(18) Uani 1 2 d S T P . .
C6 C 0.20547(10) 0.000000 0.13032(12) 0.107(2) Uani 1 2 d S T P . .
H6 H 0.223247 0.000000 0.140214 0.129 Uiso 1 2 calc R U P . .
C7 C 0.20454(10) 0.000000 0.10103(12) 0.0950(18) Uani 1 2 d S T P . .
H7 H 0.221912 0.000000 0.090429 0.114 Uiso 1 2 calc R U P . .
C8 C 0.19687(10) 0.000000 0.19687(10) 0.114(3) Uani 1 4 d S T P . .
C11 C 0.23847(9) 0.000000 0.23847(9) 0.114(3) Uani 1 4 d S T P . .
C9 C 0.19820(18) 0.0218(2) 0.21575(18) 0.122(4) Uani 0.5 1 d . . P A -1
H9A H 0.185045 0.036466 0.214755 0.146 Uiso 0.5 1 d R U P A -1
C10 C 0.21916(19) 0.0221(2) 0.23638(19) 0.134(4) Uani 0.5 1 d . . P A -1
H10A H 0.220702 0.037195 0.249005 0.161 Uiso 0.5 1 d R U P A -1


_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 1.967(3) 17 ?
Cu1 O1 1.967(3) 98 ?
Cu1 O1 1.967(3) 114 ?
Cu1 O1 1.967(3) . ?
Cu1 O3 2.157(6) . ?
Cu1 Cu2 2.6050(12) . ?
Cu2 O2 1.968(4) . ?
Cu2 O2 1.968(4) 114 ?
Cu2 O2 1.968(4) 98 ?
Cu2 O2 1.968(4) 17 ?
Cu2 O4 2.177(6) . ?
O1 C1 1.261(4) . ?
O2 C1 1.269(5) . ?
N1 C5 1.387(6) . ?
N1 C5 1.387(6) 22 ?
N1 C8 1.473(8) . ?
C1 C2 1.494(6) . ?
C2 C3 1.381(6) . ?
C2 C7 1.418(6) . ?
C3 C4 1.395(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(6) . ?
C4 C4 1.433(10) 22 ?
C5 C6 1.397(7) . ?
C6 C7 1.368(8) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.347(8) . ?
C11 C10 1.373(9) . ?
C11 C11 1.523(12) 145 ?
C9 C10 1.373(10) . ?
C9 H9A 0.9221 . ?
C10 H10A 0.9223 . ?

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 O1 89.543(14) 17 98 ?
O1 Cu1 O1 169.75(16) 17 114 ?
O1 Cu1 O1 89.543(14) 98 114 ?
O1 Cu1 O1 89.543(14) 17 . ?
O1 Cu1 O1 169.75(16) 98 . ?
O1 Cu1 O1 89.543(14) 114 . ?
O1 Cu1 O3 95.12(8) 17 . ?
O1 Cu1 O3 95.12(8) 98 . ?
O1 Cu1 O3 95.12(8) 114 . ?
O1 Cu1 O3 95.12(8) . . ?
O1 Cu1 Cu2 84.88(8) 17 . ?
O1 Cu1 Cu2 84.88(8) 98 . ?
O1 Cu1 Cu2 84.88(8) 114 . ?
O1 Cu1 Cu2 84.88(8) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.537(15) . 114 ?
O2 Cu2 O2 169.68(17) . 98 ?
O2 Cu2 O2 89.537(15) 114 98 ?
O2 Cu2 O2 89.537(15) . 17 ?
O2 Cu2 O2 169.68(17) 114 17 ?
O2 Cu2 O2 89.537(15) 98 17 ?
O2 Cu2 O4 95.16(8) . . ?
O2 Cu2 O4 95.16(8) 114 . ?
O2 Cu2 O4 95.16(8) 98 . ?
O2 Cu2 O4 95.16(8) 17 . ?
O2 Cu2 Cu1 84.84(8) . . ?
O2 Cu2 Cu1 84.84(8) 114 . ?
O2 Cu2 Cu1 84.84(8) 98 . ?
O2 Cu2 Cu1 84.84(8) 17 . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.3(3) . . ?
C1 O2 Cu2 122.1(3) . . ?
C5 N1 C5 109.4(5) . 22 ?
C5 N1 C8 125.3(2) . . ?
C5 N1 C8 125.3(2) 22 . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 117.2(3) . . ?
O2 C1 C2 117.0(3) . . ?
C3 C2 C7 120.8(4) . . ?
C3 C2 C1 120.2(3) . . ?
C7 C2 C1 119.0(4) . . ?
C2 C3 C4 119.6(4) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.6(4) . . ?
C3 C4 C4 134.4(2) . 22 ?
C5 C4 C4 107.0(3) . 22 ?
N1 C5 C6 129.7(4) . . ?
N1 C5 C4 108.3(4) . . ?
C6 C5 C4 122.0(4) . . ?
C7 C6 C5 118.2(4) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
C9 C8 N1 119.7(4) . . ?
C10 C11 C11 121.0(4) . 145 ?
C8 C9 C10 120.0(8) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 120.7(9) . . ?
C11 C10 H10A 118.6 . . ?
C9 C10 H10A 120.8 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.000(0) . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 119.7(5) . . . . ?
C5 N1 C8 C9 -60.3(5) 22 . . . ?
N1 C8 C9 C10 -179.2(8) . . . . ?
C11 C11 C10 C9 -179.2(8) 145 . . . ?
C8 C9 C10 C11 -1.6(16) . . . . ?

_refine_diff_density_max         1.009
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.176

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_270K
_database_code_depnum_ccdc_archive 'CCDC 2014966'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_270K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously

;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-270K
_chemical_name_common            DUT-49(Cu)_EtOH_270K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.690(5)
_cell_length_b                   46.690(5)
_cell_length_c                   46.690(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     101782(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    270(2)
_cell_measurement_reflns_used    265
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      22.5

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.319
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.491
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      270(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45788
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.951
_diffrn_reflns_theta_max         31.760
_diffrn_reflns_theta_full        31.760
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             4146
_reflns_number_gt                3539
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4146
_refine_ls_number_parameters     97
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.3159
_refine_ls_wR_factor_gt          0.2999
_refine_ls_goodness_of_fit_ref   1.444
_refine_ls_restrained_S_all      1.444
_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_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 0.15006(2) 0.000000 0.000000 0.0525(4) Uani 1 8 d S T P . .
Cu2 Cu 0.20592(2) 0.000000 0.000000 0.0623(4) Uani 1 8 d S T P . .
O1 O 0.15385(5) 0.000000 0.04198(6) 0.0723(7) Uani 1 2 d S T P . .
O2 O 0.20209(5) 0.000000 0.04192(7) 0.0846(8) Uani 1 2 d S T P . .
O3 O 0.10378(11) 0.000000 0.000000 0.1057(19) Uani 1 8 d S T P . .
O4 O 0.25242(12) 0.000000 0.000000 0.120(2) Uani 1 8 d S T P . .
N1 N 0.17474(6) 0.000000 0.17474(6) 0.125(3) Uani 1 4 d S T P A .
C1 C 0.17778(7) 0.000000 0.05430(8) 0.0725(9) Uani 1 2 d S T P . .
C2 C 0.17803(7) 0.000000 0.08624(8) 0.0840(12) Uani 1 2 d S T P . .
C3 C 0.15231(7) 0.000000 0.10124(8) 0.0796(11) Uani 1 2 d S T P . .
H3 H 0.134936 0.000000 0.091501 0.095 Uiso 1 2 calc R U P . .
C4 C 0.15294(8) 0.000000 0.13103(9) 0.0914(14) Uani 1 2 d S T P . .
C5 C 0.17976(8) 0.000000 0.14518(9) 0.1111(19) Uani 1 2 d S T P . .
C6 C 0.20532(9) 0.000000 0.13050(11) 0.124(2) Uani 1 2 d S T P . .
H6 H 0.222717 0.000000 0.140192 0.149 Uiso 1 2 calc R U P . .
C7 C 0.20436(8) 0.000000 0.10102(11) 0.1078(18) Uani 1 2 d S T P . .
H7 H 0.221379 0.000000 0.090675 0.129 Uiso 1 2 calc R U P . .
C8 C 0.19671(9) 0.000000 0.19671(9) 0.129(3) Uani 1 4 d S T P . .
C11 C 0.23855(8) 0.000000 0.23855(8) 0.124(3) Uani 1 4 d S T P . .
C9 C 0.19809(16) 0.0218(2) 0.21547(17) 0.147(4) Uani 0.5 1 d . . P A -1
H9A H 0.184936 0.036528 0.214474 0.176 Uiso 0.5 1 d R U P A -1
C10 C 0.22015(16) 0.0225(2) 0.23614(16) 0.153(4) Uani 0.5 1 d . . P A -1
H10A H 0.221691 0.037668 0.248758 0.184 Uiso 0.5 1 d R U P A -1


_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 1.968(3) 17 ?
Cu1 O1 1.968(3) 98 ?
Cu1 O1 1.968(3) 114 ?
Cu1 O1 1.968(3) . ?
Cu1 O3 2.161(5) . ?
Cu1 Cu2 2.6081(10) . ?
Cu2 O2 1.965(3) 114 ?
Cu2 O2 1.965(3) 98 ?
Cu2 O2 1.965(3) 17 ?
Cu2 O2 1.965(3) . ?
Cu2 O4 2.171(6) . ?
O1 C1 1.257(4) . ?
O2 C1 1.274(4) . ?
N1 C5 1.400(5) 22 ?
N1 C5 1.400(5) . ?
N1 C8 1.450(7) . ?
C1 C2 1.491(5) . ?
C2 C3 1.390(5) . ?
C2 C7 1.409(5) . ?
C3 C4 1.391(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.416(5) . ?
C4 C4 1.447(8) 22 ?
C5 C6 1.376(6) . ?
C6 C7 1.377(7) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.346(8) . ?
C11 C10 1.363(9) . ?
C11 C11 1.512(11) 145 ?
C9 C10 1.412(8) . ?
C9 H9A 0.9221 . ?
C10 H10A 0.9224 . ?

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 O1 89.536(12) 17 98 ?
O1 Cu1 O1 169.67(14) 17 114 ?
O1 Cu1 O1 89.536(12) 98 114 ?
O1 Cu1 O1 89.536(12) 17 . ?
O1 Cu1 O1 169.67(14) 98 . ?
O1 Cu1 O1 89.536(12) 114 . ?
O1 Cu1 O3 95.16(7) 17 . ?
O1 Cu1 O3 95.16(7) 98 . ?
O1 Cu1 O3 95.16(7) 114 . ?
O1 Cu1 O3 95.16(7) . . ?
O1 Cu1 Cu2 84.84(7) 17 . ?
O1 Cu1 Cu2 84.84(7) 98 . ?
O1 Cu1 Cu2 84.84(7) 114 . ?
O1 Cu1 Cu2 84.84(7) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.525(13) 114 98 ?
O2 Cu2 O2 169.55(15) 114 17 ?
O2 Cu2 O2 89.525(13) 98 17 ?
O2 Cu2 O2 89.525(13) 114 . ?
O2 Cu2 O2 169.56(15) 98 . ?
O2 Cu2 O2 89.525(13) 17 . ?
O2 Cu2 O4 95.22(7) 114 . ?
O2 Cu2 O4 95.22(7) 98 . ?
O2 Cu2 O4 95.22(7) 17 . ?
O2 Cu2 O4 95.22(7) . . ?
O2 Cu2 Cu1 84.78(7) 114 . ?
O2 Cu2 Cu1 84.78(7) 98 . ?
O2 Cu2 Cu1 84.78(7) 17 . ?
O2 Cu2 Cu1 84.78(7) . . ?
O4 Cu2 Cu1 180.0 . . ?
C1 O1 Cu1 122.4(2) . . ?
C1 O2 Cu2 122.2(2) . . ?
C5 N1 C5 109.3(4) 22 . ?
C5 N1 C8 125.4(2) 22 . ?
C5 N1 C8 125.4(2) . . ?
O1 C1 O2 125.8(4) . . ?
O1 C1 C2 117.7(3) . . ?
O2 C1 C2 116.6(3) . . ?
C3 C2 C7 120.4(4) . . ?
C3 C2 C1 119.8(3) . . ?
C7 C2 C1 119.8(3) . . ?
C4 C3 C2 119.0(3) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.0(4) . . ?
C3 C4 C4 133.8(2) . 22 ?
C5 C4 C4 107.2(3) . 22 ?
C6 C5 N1 129.5(4) . . ?
C6 C5 C4 122.3(4) . . ?
N1 C5 C4 108.2(4) . . ?
C7 C6 C5 118.0(4) . . ?
C7 C6 H6 121.0 . . ?
C5 C6 H6 121.0 . . ?
C6 C7 C2 121.2(4) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C9 C8 N1 119.6(4) . . ?
C10 C11 C11 120.3(4) . 145 ?
C8 C9 C10 119.9(8) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 120.2 . . ?
C11 C10 C9 119.8(8) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 120.8 . . ?

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 0.0 . . . . ?
Cu1 O1 C1 C2 180.0 . . . . ?
Cu2 O2 C1 O1 0.0 . . . . ?
Cu2 O2 C1 C2 180.0 . . . . ?
O1 C1 C2 C3 0.0 . . . . ?
O2 C1 C2 C3 180.0 . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(0) . . . . ?
C7 C2 C3 C4 0.000(0) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(0) . . . . ?
C2 C3 C4 C4 180.000(0) . . . 22 ?
C5 N1 C5 C6 180.000(0) 22 . . . ?
C8 N1 C5 C6 0.000(0) . . . . ?
C5 N1 C5 C4 0.000(0) 22 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(0) . . . . ?
C4 C4 C5 C6 180.000(0) 22 . . . ?
C3 C4 C5 N1 180.000(0) . . . . ?
C4 C4 C5 N1 0.000(0) 22 . . . ?
N1 C5 C6 C7 180.000(0) . . . . ?
C4 C5 C6 C7 0.000(0) . . . . ?
C5 C6 C7 C2 0.000(0) . . . . ?
C3 C2 C7 C6 0.000(0) . . . . ?
C1 C2 C7 C6 180.000(0) . . . . ?
C5 N1 C8 C9 -60.6(5) 22 . . . ?
C5 N1 C8 C9 119.4(5) . . . . ?
N1 C8 C9 C10 -177.3(6) . . . . ?
C11 C11 C10 C9 -177.4(6) 145 . . . ?
C8 C9 C10 C11 -5.4(13) . . . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.132

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_120K
_database_code_depnum_ccdc_archive 'CCDC 2014967'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_120K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously

;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-120K
_chemical_name_common            DUT-49(Cu)_EtOH_120K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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 0.1490 1.8970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   46.000(5)
_cell_length_b                   46.000(5)
_cell_length_c                   46.000(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     97336(34)
_cell_formula_units_Z            24
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    219
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      23.1

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.334
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.513
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.960
_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      120(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            176524
_diffrn_reflns_av_unetI/netI     0.1007
_diffrn_reflns_av_R_equivalents  0.1565
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.788
_diffrn_reflns_theta_max         31.775
_diffrn_reflns_theta_full        31.775
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             27710
_reflns_number_gt                12984
_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_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         27710
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.2456
_refine_ls_R_factor_gt           0.1569
_refine_ls_wR_factor_ref         0.4429
_refine_ls_wR_factor_gt          0.4103
_refine_ls_goodness_of_fit_ref   1.363
_refine_ls_restrained_S_all      1.360
_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_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 0.35086(2) -0.01939(2) -0.02457(3) 0.0818(4) Uani 1 1 d . . . . .
Cu2 Cu 0.29547(2) -0.02723(3) -0.03304(3) 0.0950(4) Uani 1 1 d . . . . .
O1 O 0.34176(13) -0.02559(14) 0.01658(14) 0.0957(19) Uani 1 1 d . . . . .
O2 O 0.29272(14) -0.02793(17) 0.00909(17) 0.111(2) Uani 1 1 d . . . . .
O3 O 0.35356(14) -0.01406(14) -0.06548(15) 0.0967(19) Uani 1 1 d . . . . .
O4 O 0.30561(15) -0.02501(16) -0.07396(16) 0.107(2) Uani 1 1 d . . . . .
O5 O 0.33968(13) 0.02165(14) -0.02079(15) 0.0972(18) Uani 1 1 d . . . . .
O6 O 0.29323(14) 0.01515(16) -0.03112(17) 0.111(2) Uani 1 1 d . . . . .
O7 O 0.43872(14) -0.02978(14) 0.14533(13) 0.0933(18) Uani 1 1 d . . . . .
O8 O 0.43214(16) -0.03417(16) 0.19378(15) 0.110(2) Uani 1 1 d . . . . .
O9 O 0.25028(15) -0.0350(2) -0.04031(18) 0.138(3) Uani 1 1 d . . . . .
O10 O 0.39610(14) -0.01137(17) -0.01727(18) 0.121(2) Uani 1 1 d . . . . .
N1 N 0.2987(2) 0.1511(2) -0.0082(3) 0.151(4) Uani 1 1 d . . . . .
N2 N 0.3020(2) -0.0334(3) 0.1476(2) 0.157(5) Uani 1 1 d . . . . .
C1 C 0.3143(2) 0.0312(2) -0.0246(3) 0.105(3) Uani 1 1 d . U . . .
C2 C 0.30883(16) 0.06265(11) -0.0207(2) 0.118(3) Uani 1 1 d G U . . .
C3 C 0.33145(12) 0.08083(15) -0.0122(2) 0.111(3) Uani 1 1 d G U . . .
H3A H 0.350329 0.073056 -0.009116 0.134 Uiso 1 1 calc R U . . .
C4 C 0.32646(14) 0.11038(14) -0.0084(2) 0.115(3) Uani 1 1 d G U . . .
C5 C 0.29884(16) 0.12176(12) -0.0130(2) 0.132(4) Uani 1 1 d G U . . .
C6 C 0.27622(12) 0.10358(16) -0.0214(2) 0.143(4) Uani 1 1 d G U . . .
H6A H 0.257339 0.111350 -0.024521 0.172 Uiso 1 1 calc R U . . .
C7 C 0.28121(13) 0.07402(15) -0.0252(2) 0.135(4) Uani 1 1 d G U . . .
H7A H 0.265750 0.061598 -0.030985 0.162 Uiso 1 1 calc R U . . .
C8 C 0.38551(12) 0.16541(15) 0.01102(19) 0.106(3) Uani 1 1 d G U . . .
C9 C 0.37423(14) 0.13821(13) 0.00424(19) 0.111(3) Uani 1 1 d G U . . .
H9A H 0.386595 0.121672 0.003976 0.133 Uiso 1 1 calc R U . . .
C10 C 0.34485(15) 0.13521(13) -0.0022(2) 0.117(3) Uani 1 1 d G U . . .
C11 C 0.32676(12) 0.15941(17) -0.0018(2) 0.131(4) Uani 1 1 d G U . . .
C12 C 0.33804(15) 0.18661(13) 0.0050(2) 0.136(4) Uani 1 1 d G U . . .
H12A H 0.325674 0.203145 0.005259 0.163 Uiso 1 1 calc R U . . .
C13 C 0.36742(16) 0.18961(12) 0.0114(2) 0.123(3) Uani 1 1 d G U . . .
H13A H 0.375131 0.208195 0.016040 0.148 Uiso 1 1 calc R U . . .
C15 C 0.39049(11) -0.03317(18) 0.16356(14) 0.095(3) Uani 1 1 d G U . . .
C16 C 0.37872(13) -0.03223(18) 0.13575(12) 0.097(3) Uani 1 1 d G U . . .
H16A H 0.391157 -0.031113 0.119298 0.117 Uiso 1 1 calc R U . . .
C17 C 0.34874(13) -0.0329(2) 0.13200(11) 0.110(3) Uani 1 1 d G U . . .
C18 C 0.33054(10) -0.0346(2) 0.15607(15) 0.122(3) Uani 1 1 d G U . . .
C19 C 0.34232(14) -0.0355(2) 0.18388(12) 0.129(4) Uani 1 1 d G U . . .
H19A H 0.329879 -0.036631 0.200325 0.155 Uiso 1 1 calc R U . . .
C20 C 0.37229(15) -0.03481(19) 0.18762(11) 0.113(3) Uani 1 1 d G U . . .
H20A H 0.380342 -0.035456 0.206633 0.135 Uiso 1 1 calc R U . . .
C21 C 0.3149(3) -0.0281(2) 0.0251(2) 0.101(3) Uani 1 1 d . . . . .
C22 C 0.31027(15) -0.0287(2) 0.05738(11) 0.110(3) Uani 1 1 d G U . . .
C23 C 0.28212(12) -0.0291(2) 0.06837(15) 0.135(4) Uani 1 1 d G U . . .
H23A H 0.265998 -0.028240 0.055500 0.162 Uiso 1 1 calc R U . . .
C24 C 0.27757(11) -0.0309(2) 0.09819(16) 0.137(4) Uani 1 1 d G U . . .
H24A H 0.258336 -0.031207 0.105701 0.165 Uiso 1 1 calc R U . . .
C25 C 0.30117(15) -0.0322(2) 0.11702(12) 0.129(4) Uani 1 1 d G U . . .
C26 C 0.32931(12) -0.0318(2) 0.10604(13) 0.118(3) Uani 1 1 d G U . . .
C27 C 0.33386(11) -0.03003(19) 0.07622(14) 0.106(3) Uani 1 1 d G U . . .
H27A H 0.353099 -0.029732 0.068706 0.128 Uiso 1 1 calc R U . . .
C28 C 0.3305(3) -0.0179(3) -0.0830(3) 0.114(4) Uani 1 1 d . . . . .
C29 C 0.4228(2) -0.0317(2) 0.1681(3) 0.100(3) Uani 1 1 d . . . . .
C30 C 0.23205(19) -0.0261(3) 0.20582(19) 0.167(5) Uani 1 1 d G U . . .
C31 C 0.2361(2) -0.0049(2) 0.1846(2) 0.180(5) Uani 1 1 d G U . . .
H31A H 0.223318 0.011340 0.183702 0.216 Uiso 1 1 calc R U . . .
C32 C 0.2588(2) -0.0074(2) 0.1648(2) 0.184(5) Uani 1 1 d G U . . .
H32A H 0.261503 0.007045 0.150369 0.221 Uiso 1 1 calc R U . . .
C33 C 0.2774(2) -0.0312(3) 0.1662(2) 0.172(5) Uani 1 1 d G U . . .
C34 C 0.2734(2) -0.0523(2) 0.1874(2) 0.188(5) Uani 1 1 d G U . . .
H34A H 0.286144 -0.068549 0.188334 0.226 Uiso 1 1 calc R U . . .
C35 C 0.2507(2) -0.0498(2) 0.2072(2) 0.188(5) Uani 1 1 d G U . . .
H35A H 0.247959 -0.064255 0.221668 0.226 Uiso 1 1 calc R U . . .
C14 C 0.2739(2) 0.1705(2) -0.0091(3) 0.204(6) Uani 1 1 d G U . . .
C37 C 0.2613(3) 0.1739(3) -0.0364(3) 0.232(6) Uani 1 1 d G U . . .
H37A H 0.268144 0.162758 -0.052401 0.278 Uiso 1 1 calc R U . . .
C39 C 0.2388(3) 0.1937(3) -0.0403(3) 0.234(6) Uani 1 1 d G U . . .
H39A H 0.230211 0.196016 -0.058941 0.281 Uiso 1 1 calc R U . . .
C38 C 0.2288(2) 0.2100(3) -0.0169(4) 0.207(6) Uani 1 1 d DG U . . .
C36 C 0.2414(3) 0.2066(3) 0.0104(3) 0.239(7) Uani 1 1 d G U . . .
H36A H 0.234557 0.217743 0.026336 0.287 Uiso 1 1 calc R U . . .
C40 C 0.2639(3) 0.1868(3) 0.0142(3) 0.244(7) Uani 1 1 d G U . . .
H40A H 0.272489 0.184485 0.032877 0.292 Uiso 1 1 calc R U . . .


_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 O3 1.902(7) . ?
Cu1 O7 1.950(7) 18_655 ?
Cu1 O1 1.959(7) . ?
Cu1 O5 1.965(7) . ?
Cu1 O10 2.140(6) . ?
Cu1 Cu2 2.6027(15) . ?
Cu2 O8 1.934(8) 18_655 ?
Cu2 O2 1.942(8) . ?
Cu2 O4 1.942(8) . ?
Cu2 O6 1.954(8) . ?
Cu2 O9 2.135(7) . ?
O1 C21 1.300(11) . ?
O2 C21 1.260(12) . ?
O3 C28 1.344(14) . ?
O4 C28 1.261(13) . ?
O5 C1 1.261(11) . ?
O6 C1 1.254(11) . ?
O7 C29 1.283(11) . ?
O8 C29 1.261(12) . ?
N1 C5 1.368(10) . ?
N1 C11 1.376(11) . ?
N1 C14 1.451(11) . ?
N2 C18 1.369(11) . ?
N2 C25 1.407(11) . ?
N2 C33 1.424(10) . ?
C1 C2 1.479(11) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.450(8) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.493(14) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.501(12) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.493(7) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.499(12) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.52(11) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O3 Cu1 O7 90.0(3) . 18_655 ?
O3 Cu1 O1 171.3(3) . . ?
O7 Cu1 O1 89.7(3) 18_655 . ?
O3 Cu1 O5 88.9(3) . . ?
O7 Cu1 O5 169.8(3) 18_655 . ?
O1 Cu1 O5 89.9(3) . . ?
O3 Cu1 O10 94.0(3) . . ?
O7 Cu1 O10 95.9(3) 18_655 . ?
O1 Cu1 O10 94.7(3) . . ?
O5 Cu1 O10 94.3(3) . . ?
O3 Cu1 Cu2 86.2(2) . . ?
O7 Cu1 Cu2 86.14(19) 18_655 . ?
O1 Cu1 Cu2 85.14(19) . . ?
O5 Cu1 Cu2 83.69(18) . . ?
O10 Cu1 Cu2 178.0(2) . . ?
O8 Cu2 O2 91.6(3) 18_655 . ?
O8 Cu2 O4 87.9(3) 18_655 . ?
O2 Cu2 O4 169.6(3) . . ?
O8 Cu2 O6 168.2(3) 18_655 . ?
O2 Cu2 O6 88.2(3) . . ?
O4 Cu2 O6 90.2(3) . . ?
O8 Cu2 O9 94.8(3) 18_655 . ?
O2 Cu2 O9 95.2(3) . . ?
O4 Cu2 O9 95.2(3) . . ?
O6 Cu2 O9 97.0(3) . . ?
O8 Cu2 Cu1 83.5(2) 18_655 . ?
O2 Cu2 Cu1 85.22(19) . . ?
O4 Cu2 Cu1 84.4(2) . . ?
O6 Cu2 Cu1 84.6(2) . . ?
O9 Cu2 Cu1 178.3(3) . . ?
C21 O1 Cu1 120.5(6) . . ?
C21 O2 Cu2 122.1(7) . . ?
C28 O3 Cu1 121.7(7) . . ?
C28 O4 Cu2 123.5(8) . . ?
C1 O5 Cu1 124.4(7) . . ?
C1 O6 Cu2 123.9(6) . . ?
C29 O7 Cu1 120.0(7) . 24_656 ?
C29 O8 Cu2 124.6(7) . 24_656 ?
C5 N1 C11 107.8(7) . . ?
C5 N1 C14 127.2(10) . . ?
C11 N1 C14 125.0(10) . . ?
C18 N2 C25 108.2(7) . . ?
C18 N2 C33 126.4(9) . . ?
C25 N2 C33 125.2(9) . . ?
O6 C1 O5 122.9(10) . . ?
O6 C1 C2 118.3(8) . . ?
O5 C1 C2 118.7(9) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.7(6) . . ?
C7 C2 C1 120.3(6) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C10 134.3(5) . . ?
C5 C4 C10 105.5(5) . . ?
N1 C5 C6 129.5(6) . . ?
N1 C5 C4 110.5(6) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 121.5(7) . 6 ?
C13 C8 C28 118.5(7) . 6 ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 106.5(5) . . ?
C9 C10 C4 133.4(5) . . ?
N1 C11 C12 130.4(6) . . ?
N1 C11 C10 109.6(6) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 120.9(6) . . ?
C20 C15 C29 119.1(6) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C26 133.8(5) . . ?
C18 C17 C26 106.2(5) . . ?
N2 C18 C17 110.4(6) . . ?
N2 C18 C19 129.5(6) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O2 C21 O1 126.3(10) . . ?
O2 C21 C22 117.6(9) . . ?
O1 C21 C22 115.9(9) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 119.6(6) . . ?
C27 C22 C21 120.4(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 N2 109.7(6) . . ?
C24 C25 N2 130.3(6) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C17 105.4(5) . . ?
C27 C26 C17 134.5(5) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O4 C28 O3 123.5(11) . . ?
O4 C28 C8 119.3(11) . 12_554 ?
O3 C28 C8 117.0(10) . 12_554 ?
O8 C29 O7 125.1(10) . . ?
O8 C29 C15 117.7(9) . . ?
O7 C29 C15 117.0(10) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 112(3) . 9 ?
C35 C30 C38 127(3) . 9 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 N2 118.4(10) . . ?
C32 C33 N2 121.4(10) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 115.2(11) . . ?
C40 C14 N1 124.6(11) . . ?
C14 C37 C39 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C37 C39 C38 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C38 C36 120.0 . . ?
C39 C38 C30 112.0(10) . 5 ?
C36 C38 C30 127.8(10) . 5 ?
C40 C36 C38 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
Cu2 O6 C1 O5 5.5(17) . . . . ?
Cu2 O6 C1 C2 -173.0(7) . . . . ?
Cu1 O5 C1 O6 0.6(16) . . . . ?
Cu1 O5 C1 C2 179.1(7) . . . . ?
O6 C1 C2 C3 177.3(9) . . . . ?
O5 C1 C2 C3 -1.3(14) . . . . ?
O6 C1 C2 C7 -2.6(14) . . . . ?
O5 C1 C2 C7 178.8(8) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -179.8(9) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -174.3(11) . . . . ?
C11 N1 C5 C6 -176.7(8) . . . . ?
C14 N1 C5 C6 4(2) . . . . ?
C11 N1 C5 C4 3.0(12) . . . . ?
C14 N1 C5 C4 -176.5(13) . . . . ?
C3 C4 C5 N1 -179.7(10) . . . . ?
C10 C4 C5 N1 -3.9(9) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 175.8(8) . . . . ?
N1 C5 C6 C7 179.7(12) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 179.8(10) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -179.7(9) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -176.2(10) . . . . ?
C3 C4 C10 C11 178.3(7) . . . . ?
C5 C4 C10 C11 3.3(6) . . . . ?
C3 C4 C10 C9 -5.2(15) . . . . ?
C5 C4 C10 C9 179.9(7) . . . . ?
C5 N1 C11 C12 -179.3(8) . . . . ?
C14 N1 C11 C12 0(2) . . . . ?
C5 N1 C11 C10 -0.8(12) . . . . ?
C14 N1 C11 C10 178.7(12) . . . . ?
C9 C10 C11 N1 -178.7(10) . . . . ?
C4 C10 C11 N1 -1.6(9) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 177.1(8) . . . . ?
N1 C11 C12 C13 178.4(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 179.7(9) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -178.4(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 178.8(10) . . . . ?
C25 N2 C18 C17 2.5(12) . . . . ?
C33 N2 C18 C17 -172.2(12) . . . . ?
C25 N2 C18 C19 178.9(7) . . . . ?
C33 N2 C18 C19 4.1(19) . . . . ?
C16 C17 C18 N2 176.8(9) . . . . ?
C26 C17 C18 N2 -2.3(9) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -179.1(7) . . . . ?
N2 C18 C19 C20 -176.1(11) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 178.5(8) . . . . ?
Cu2 O2 C21 O1 5.7(15) . . . . ?
Cu2 O2 C21 C22 -179.9(6) . . . . ?
Cu1 O1 C21 O2 2.5(15) . . . . ?
Cu1 O1 C21 C22 -172.0(6) . . . . ?
O2 C21 C22 C23 0.2(12) . . . . ?
O1 C21 C22 C23 175.2(7) . . . . ?
O2 C21 C22 C27 177.6(8) . . . . ?
O1 C21 C22 C27 -7.4(12) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 177.4(8) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 178.4(12) . . . . ?
C18 N2 C25 C26 -1.6(12) . . . . ?
C33 N2 C25 C26 173.2(12) . . . . ?
C18 N2 C25 C24 179.8(8) . . . . ?
C33 N2 C25 C24 -5.4(19) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 -178.7(9) . . . . ?
C24 C25 C26 C17 178.9(8) . . . . ?
N2 C25 C26 C17 0.2(9) . . . . ?
C16 C17 C26 C25 -177.7(7) . . . . ?
C18 C17 C26 C25 1.2(6) . . . . ?
C16 C17 C26 C27 1.0(14) . . . . ?
C18 C17 C26 C27 179.9(7) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 -178.6(11) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 -177.3(9) . . . . ?
Cu2 O4 C28 O3 7.4(15) . . . . ?
Cu2 O4 C28 C8 -167.8(7) . . . 12_554 ?
Cu1 O3 C28 O4 0.4(14) . . . . ?
Cu1 O3 C28 C8 175.7(6) . . . 12_554 ?
Cu2 O8 C29 O7 4.3(15) 24_656 . . . ?
Cu2 O8 C29 C15 179.8(6) 24_656 . . . ?
Cu1 O7 C29 O8 -9.5(14) 24_656 . . . ?
Cu1 O7 C29 C15 175.0(6) 24_656 . . . ?
C16 C15 C29 O8 -176.4(7) . . . . ?
C20 C15 C29 O8 5.2(12) . . . . ?
C16 C15 C29 O7 -0.6(12) . . . . ?
C20 C15 C29 O7 -179.0(7) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 169(5) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -175.6(11) . . . . ?
C18 N2 C33 C34 -57.4(16) . . . . ?
C25 N2 C33 C34 128.7(12) . . . . ?
C18 N2 C33 C32 118.3(13) . . . . ?
C25 N2 C33 C32 -55.6(16) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 175.7(11) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -168(6) 9 . . . ?
C5 N1 C14 C37 -66.3(17) . . . . ?
C11 N1 C14 C37 114.4(14) . . . . ?
C5 N1 C14 C40 118.9(14) . . . . ?
C11 N1 C14 C40 -60.5(19) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -175.1(13) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 175.4(12) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 -174.6(14) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 174.6(15) . . . . ?

_refine_diff_density_max         0.776
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.162

####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_100K
_database_code_depnum_ccdc_archive 'CCDC 2014969'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_100K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously
;
_vrf_PLAT084_DUT-49Cu_EtOH_100K  
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: High wR2 value can be explained by the temperature-induced phase
transition from open pore to intermediate pore phase occuring at 100 K
;
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-100K
_chemical_name_common            DUT-49(Cu)_EtOH_100K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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 0.1490 1.8970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.890(5)
_cell_length_b                   45.890(5)
_cell_length_c                   45.890(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     96639(33)
_cell_formula_units_Z            24
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    185
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      19.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.336
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.517
_shelx_estimated_absorpt_T_min   0.960
_shelx_estimated_absorpt_T_max   0.960
_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      100(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            175985
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_av_R_equivalents  0.1630
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         0.790
_diffrn_reflns_theta_max         31.769
_diffrn_reflns_theta_full        31.769
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             27485
_reflns_number_gt                11747
_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_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         27485
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.2688
_refine_ls_R_factor_gt           0.1652
_refine_ls_wR_factor_ref         0.4643
_refine_ls_wR_factor_gt          0.4269
_refine_ls_goodness_of_fit_ref   1.378
_refine_ls_restrained_S_all      1.375
_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_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 0.35096(3) -0.02125(3) -0.02708(3) 0.0894(4) Uani 1 1 d . . . . .
Cu2 Cu 0.29579(3) -0.02976(3) -0.03652(3) 0.1037(5) Uani 1 1 d . . . . .
O1 O 0.34119(16) -0.02819(16) 0.01397(16) 0.106(2) Uani 1 1 d . . . . .
O2 O 0.29205(16) -0.03011(19) 0.00554(19) 0.125(3) Uani 1 1 d . . . . .
O3 O 0.35379(15) -0.01515(15) -0.06812(18) 0.105(2) Uani 1 1 d . . . . .
O4 O 0.30546(17) -0.02732(18) -0.07622(19) 0.120(3) Uani 1 1 d . . . . .
O5 O 0.33896(15) 0.01992(16) -0.02263(16) 0.105(2) Uani 1 1 d . . . . .
O6 O 0.29296(17) 0.01269(19) -0.03473(19) 0.122(3) Uani 1 1 d . . . . .
O7 O 0.43701(16) -0.03280(16) 0.14459(15) 0.104(2) Uani 1 1 d . . . . .
O8 O 0.43016(18) -0.03699(17) 0.19313(17) 0.118(2) Uani 1 1 d . . . . .
O9 O 0.25005(17) -0.0383(2) -0.0448(2) 0.151(3) Uani 1 1 d . . . . .
O10 O 0.39582(15) -0.01303(19) -0.01879(19) 0.130(3) Uani 1 1 d . . . . .
N1 N 0.2966(2) 0.1493(2) -0.0089(3) 0.171(5) Uani 1 1 d . . . . .
N2 N 0.3004(2) -0.0374(3) 0.1448(2) 0.171(5) Uani 1 1 d . . . . .
C1 C 0.3141(3) 0.0289(3) -0.0265(3) 0.111(3) Uani 1 1 d . U . . .
C2 C 0.30789(18) 0.06037(13) -0.0229(2) 0.129(4) Uani 1 1 d G U . . .
C3 C 0.33021(14) 0.07875(17) -0.0139(2) 0.129(4) Uani 1 1 d G U . . .
H3A H 0.349146 0.071132 -0.010464 0.155 Uiso 1 1 calc R U . . .
C4 C 0.32482(16) 0.10829(16) -0.0099(2) 0.133(4) Uani 1 1 d G U . . .
C5 C 0.29711(19) 0.11945(14) -0.0149(3) 0.146(4) Uani 1 1 d G U . . .
C6 C 0.27479(15) 0.10106(19) -0.0240(2) 0.155(4) Uani 1 1 d G U . . .
H6A H 0.255853 0.108683 -0.027402 0.186 Uiso 1 1 calc R U . . .
C7 C 0.28018(16) 0.07152(17) -0.0280(2) 0.147(4) Uani 1 1 d G U . . .
H7A H 0.264928 0.058957 -0.034118 0.177 Uiso 1 1 calc R U . . .
C8 C 0.38251(13) 0.16446(17) 0.0124(2) 0.116(3) Uani 1 1 d G U . . .
C9 C 0.37176(16) 0.13715(14) 0.0049(2) 0.121(3) Uani 1 1 d G U . . .
H9A H 0.384353 0.120715 0.004921 0.145 Uiso 1 1 calc R U . . .
C10 C 0.34259(17) 0.13387(14) -0.0025(2) 0.141(4) Uani 1 1 d G U . . .
C11 C 0.32416(14) 0.15792(18) -0.0025(3) 0.143(4) Uani 1 1 d G U . . .
C12 C 0.33491(17) 0.18523(15) 0.0050(2) 0.148(4) Uani 1 1 d G U . . .
H12A H 0.322315 0.201658 0.004990 0.178 Uiso 1 1 calc R U . . .
C13 C 0.36408(18) 0.18850(13) 0.0124(2) 0.132(4) Uani 1 1 d G U . . .
H13A H 0.371426 0.207165 0.017556 0.159 Uiso 1 1 calc R U . . .
C15 C 0.38830(12) -0.0364(2) 0.16198(16) 0.107(3) Uani 1 1 d G U . . .
C16 C 0.37691(15) -0.0353(2) 0.13394(13) 0.110(3) Uani 1 1 d G U . . .
H16A H 0.389614 -0.033900 0.117650 0.132 Uiso 1 1 calc R U . . .
C17 C 0.34693(16) -0.0362(2) 0.12972(13) 0.119(3) Uani 1 1 d G U . . .
C18 C 0.32834(12) -0.0382(2) 0.15355(17) 0.130(4) Uani 1 1 d G U . . .
C19 C 0.33973(15) -0.0393(2) 0.18160(14) 0.141(4) Uani 1 1 d G U . . .
H19A H 0.327029 -0.040681 0.197884 0.169 Uiso 1 1 calc R U . . .
C20 C 0.36971(16) -0.0384(2) 0.18581(12) 0.128(4) Uani 1 1 d G U . . .
H20A H 0.377501 -0.039152 0.204978 0.153 Uiso 1 1 calc R U . . .
C21 C 0.3140(3) -0.0301(3) 0.0223(3) 0.115(4) Uani 1 1 d . . . . .
C22 C 0.30944(16) -0.0317(2) 0.05454(12) 0.112(3) Uani 1 1 d G U . . .
C23 C 0.28110(13) -0.0322(2) 0.06524(16) 0.133(4) Uani 1 1 d G U . . .
H23A H 0.265084 -0.031362 0.052154 0.159 Uiso 1 1 calc R U . . .
C24 C 0.27621(12) -0.0338(2) 0.09509(17) 0.144(4) Uani 1 1 d G U . . .
H24A H 0.256849 -0.034088 0.102402 0.172 Uiso 1 1 calc R U . . .
C25 C 0.29965(17) -0.0350(2) 0.11424(13) 0.136(4) Uani 1 1 d G U . . .
C26 C 0.32799(14) -0.0345(2) 0.10353(15) 0.119(3) Uani 1 1 d G U . . .
C27 C 0.33288(12) -0.0329(2) 0.07369(16) 0.111(3) Uani 1 1 d G U . . .
H27A H 0.352244 -0.032584 0.066372 0.133 Uiso 1 1 calc R U . . .
C28 C 0.3311(4) -0.0196(3) -0.0859(3) 0.126(4) Uani 1 1 d . . . . .
C29 C 0.4208(3) -0.0355(3) 0.1666(3) 0.111(4) Uani 1 1 d . . . . .
C30 C 0.2300(2) -0.0269(3) 0.2028(2) 0.180(5) Uani 1 1 d G U . . .
C31 C 0.2343(2) -0.0057(2) 0.1817(2) 0.187(5) Uani 1 1 d G U . . .
H31A H 0.221752 0.010785 0.180863 0.224 Uiso 1 1 calc R U . . .
C32 C 0.2568(2) -0.0086(3) 0.1617(2) 0.182(5) Uani 1 1 d G U . . .
H32A H 0.259759 0.005973 0.147212 0.219 Uiso 1 1 calc R U . . .
C33 C 0.2751(2) -0.0327(3) 0.1628(2) 0.176(5) Uani 1 1 d G U . . .
C34 C 0.2709(2) -0.0539(3) 0.1840(3) 0.196(6) Uani 1 1 d G U . . .
H34A H 0.283366 -0.070386 0.184793 0.235 Uiso 1 1 calc R U . . .
C35 C 0.2483(2) -0.0511(3) 0.2040(2) 0.203(6) Uani 1 1 d G U . . .
H35A H 0.245359 -0.065574 0.218444 0.244 Uiso 1 1 calc R U . . .
C14 C 0.2698(3) 0.1669(3) -0.0103(4) 0.227(7) Uani 1 1 d G U . . .
C37 C 0.2568(3) 0.1700(3) -0.0375(3) 0.256(7) Uani 1 1 d G U . . .
H37A H 0.262463 0.157592 -0.053073 0.307 Uiso 1 1 calc R U . . .
C39 C 0.2356(3) 0.1911(3) -0.0418(3) 0.254(7) Uani 1 1 d G U . . .
H39A H 0.226730 0.193228 -0.060379 0.305 Uiso 1 1 calc R U . . .
C38 C 0.2274(3) 0.2092(3) -0.0189(4) 0.217(7) Uani 1 1 d DG U . . .
C36 C 0.2404(3) 0.2061(3) 0.0082(3) 0.242(7) Uani 1 1 d G U . . .
H36A H 0.234719 0.218511 0.023866 0.291 Uiso 1 1 calc R U . . .
C40 C 0.2616(3) 0.1850(3) 0.0126(3) 0.242(7) Uani 1 1 d G U . . .
H40A H 0.270452 0.182876 0.031173 0.290 Uiso 1 1 calc R U . . .


_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 O3 1.909(8) . ?
Cu1 O7 1.944(8) 18_655 ?
Cu1 O1 1.963(8) . ?
Cu1 O5 1.978(8) . ?
Cu1 O10 2.127(7) . ?
Cu1 Cu2 2.5983(17) . ?
Cu2 O4 1.879(9) . ?
Cu2 O8 1.908(9) 18_655 ?
Cu2 O2 1.938(9) . ?
Cu2 O6 1.954(9) . ?
Cu2 O9 2.168(8) . ?
O1 C21 1.310(12) . ?
O2 C21 1.265(14) . ?
O3 C28 1.338(15) . ?
O4 C28 1.307(16) . ?
O5 C1 1.226(12) . ?
O6 C1 1.279(13) . ?
O7 C29 1.260(12) . ?
O8 C29 1.295(13) . ?
N1 C11 1.359(12) . ?
N1 C5 1.397(12) . ?
N1 C14 1.471(13) . ?
N2 C18 1.344(12) . ?
N2 C25 1.408(12) . ?
N2 C33 1.440(12) . ?
C1 C2 1.482(13) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.469(9) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.501(15) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.505(14) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.485(8) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.496(14) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.52(12) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O3 Cu1 O7 90.2(3) . 18_655 ?
O3 Cu1 O1 170.6(3) . . ?
O7 Cu1 O1 89.6(3) 18_655 . ?
O3 Cu1 O5 88.9(3) . . ?
O7 Cu1 O5 169.7(3) 18_655 . ?
O1 Cu1 O5 89.6(3) . . ?
O3 Cu1 O10 94.9(3) . . ?
O7 Cu1 O10 95.6(3) 18_655 . ?
O1 Cu1 O10 94.5(3) . . ?
O5 Cu1 O10 94.7(3) . . ?
O3 Cu1 Cu2 85.6(2) . . ?
O7 Cu1 Cu2 86.1(2) 18_655 . ?
O1 Cu1 Cu2 85.0(2) . . ?
O5 Cu1 Cu2 83.7(2) . . ?
O10 Cu1 Cu2 178.3(2) . . ?
O4 Cu2 O8 89.1(3) . 18_655 ?
O4 Cu2 O2 170.9(3) . . ?
O8 Cu2 O2 91.5(4) 18_655 . ?
O4 Cu2 O6 89.8(4) . . ?
O8 Cu2 O6 168.2(3) 18_655 . ?
O2 Cu2 O6 87.7(3) . . ?
O4 Cu2 O9 94.0(4) . . ?
O8 Cu2 O9 94.7(4) 18_655 . ?
O2 Cu2 O9 95.0(3) . . ?
O6 Cu2 O9 97.1(4) . . ?
O4 Cu2 Cu1 85.6(2) . . ?
O8 Cu2 Cu1 83.5(2) 18_655 . ?
O2 Cu2 Cu1 85.5(2) . . ?
O6 Cu2 Cu1 84.7(2) . . ?
O9 Cu2 Cu1 178.2(3) . . ?
C21 O1 Cu1 120.6(8) . . ?
C21 O2 Cu2 122.3(7) . . ?
C28 O3 Cu1 121.8(8) . . ?
C28 O4 Cu2 123.9(8) . . ?
C1 O5 Cu1 124.4(8) . . ?
C1 O6 Cu2 122.8(7) . . ?
C29 O7 Cu1 120.8(8) . 24_656 ?
C29 O8 Cu2 124.8(7) . 24_656 ?
C11 N1 C5 108.2(8) . . ?
C11 N1 C14 128.8(11) . . ?
C5 N1 C14 123.0(11) . . ?
C18 N2 C25 108.8(8) . . ?
C18 N2 C33 126.9(10) . . ?
C25 N2 C33 122.8(10) . . ?
O5 C1 O6 123.6(11) . . ?
O5 C1 C2 119.4(12) . . ?
O6 C1 C2 117.0(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.9(7) . . ?
C7 C2 C1 121.1(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C10 135.3(6) . . ?
C5 C4 C10 104.6(6) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 N1 129.8(7) . . ?
C4 C5 N1 110.1(7) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 121.3(8) . 6 ?
C13 C8 C28 118.7(8) . 6 ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C4 132.7(6) . . ?
C11 C10 C4 107.3(6) . . ?
N1 C11 C10 109.6(7) . . ?
N1 C11 C12 130.3(7) . . ?
C10 C11 C12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 120.0(7) . . ?
C20 C15 C29 120.0(7) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C26 106.3(5) . . ?
C16 C17 C26 133.7(6) . . ?
N2 C18 C19 129.5(7) . . ?
N2 C18 C17 110.4(7) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O2 C21 O1 125.5(11) . . ?
O2 C21 C22 119.4(9) . . ?
O1 C21 C22 115.1(11) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 118.7(7) . . ?
C27 C22 C21 121.3(7) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 N2 109.3(7) . . ?
C24 C25 N2 130.7(7) . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C17 105.1(6) . . ?
C27 C26 C17 134.9(6) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O4 C28 O3 122.4(12) . . ?
O4 C28 C8 120.6(12) . 12_554 ?
O3 C28 C8 116.8(13) . 12_554 ?
O7 C29 O8 124.1(12) . . ?
O7 C29 C15 118.5(11) . . ?
O8 C29 C15 117.4(10) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 116(3) . 9 ?
C35 C30 C38 123(3) . 9 ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 125.7(10) . . ?
C34 C33 N2 114.2(10) . . ?
C33 C34 C35 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 116.9(12) . . ?
C40 C14 N1 121.5(12) . . ?
C14 C37 C39 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C37 C39 C38 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C36 C38 C39 120.0 . . ?
C36 C38 C30 126.7(11) . 5 ?
C39 C38 C30 113.2(11) . 5 ?
C38 C36 C40 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
O8 Cu2 O4 C28 -91.9(9) 18_655 . . . ?
O6 Cu2 O4 C28 76.4(9) . . . . ?
O9 Cu2 O4 C28 173.4(9) . . . . ?
Cu1 Cu2 O4 C28 -8.3(9) . . . . ?
Cu1 O5 C1 O6 -2.0(17) . . . . ?
Cu1 O5 C1 C2 -179.1(7) . . . . ?
Cu2 O6 C1 O5 9.7(17) . . . . ?
Cu2 O6 C1 C2 -173.1(7) . . . . ?
O5 C1 C2 C3 -3.0(15) . . . . ?
O6 C1 C2 C3 179.7(9) . . . . ?
O5 C1 C2 C7 178.1(9) . . . . ?
O6 C1 C2 C7 0.8(14) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -178.9(10) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -175.7(12) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 176.8(9) . . . . ?
C3 C4 C5 N1 178.5(11) . . . . ?
C10 C4 C5 N1 -4.6(10) . . . . ?
C11 N1 C5 C6 -176.4(9) . . . . ?
C14 N1 C5 C6 3(2) . . . . ?
C11 N1 C5 C4 5.3(14) . . . . ?
C14 N1 C5 C4 -175.8(13) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N1 C5 C6 C7 -178.2(13) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 178.9(10) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -177.8(10) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -176.6(12) . . . . ?
C3 C4 C10 C9 -4.5(17) . . . . ?
C5 C4 C10 C9 179.4(8) . . . . ?
C3 C4 C10 C11 178.5(8) . . . . ?
C5 C4 C10 C11 2.4(7) . . . . ?
C5 N1 C11 C10 -3.6(14) . . . . ?
C14 N1 C11 C10 177.6(15) . . . . ?
C5 N1 C11 C12 -179.8(9) . . . . ?
C14 N1 C11 C12 1(2) . . . . ?
C9 C10 C11 N1 -176.7(11) . . . . ?
C4 C10 C11 N1 0.7(10) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 177.4(9) . . . . ?
N1 C11 C12 C13 175.9(14) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 177.9(10) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 179.7(9) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 177.7(11) . . . . ?
C25 N2 C18 C19 177.2(8) . . . . ?
C33 N2 C18 C19 11(2) . . . . ?
C25 N2 C18 C17 0.5(13) . . . . ?
C33 N2 C18 C17 -165.8(13) . . . . ?
C16 C17 C18 N2 177.0(10) . . . . ?
C26 C17 C18 N2 -1.2(10) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -178.2(8) . . . . ?
N2 C18 C19 C20 -176.4(12) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 -179.7(9) . . . . ?
Cu2 O2 C21 O1 4.0(18) . . . . ?
Cu2 O2 C21 C22 -177.3(7) . . . . ?
Cu1 O1 C21 O2 5.9(17) . . . . ?
Cu1 O1 C21 C22 -172.8(7) . . . . ?
O2 C21 C22 C23 -2.3(14) . . . . ?
O1 C21 C22 C23 176.5(8) . . . . ?
O2 C21 C22 C27 177.5(9) . . . . ?
O1 C21 C22 C27 -3.7(13) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 179.8(9) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 -178.3(13) . . . . ?
C18 N2 C25 C26 0.5(13) . . . . ?
C33 N2 C25 C26 167.4(12) . . . . ?
C18 N2 C25 C24 178.9(8) . . . . ?
C33 N2 C25 C24 -14(2) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 178.6(10) . . . . ?
C24 C25 C26 C17 -179.7(8) . . . . ?
N2 C25 C26 C17 -1.2(9) . . . . ?
C18 C17 C26 C25 1.4(6) . . . . ?
C16 C17 C26 C25 -176.5(7) . . . . ?
C18 C17 C26 C27 -178.3(7) . . . . ?
C16 C17 C26 C27 3.9(15) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 179.7(11) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 -179.7(9) . . . . ?
Cu2 O4 C28 O3 6.2(16) . . . . ?
Cu2 O4 C28 C8 -167.8(8) . . . 12_554 ?
Cu1 O3 C28 O4 2.4(15) . . . . ?
Cu1 O3 C28 C8 176.7(7) . . . 12_554 ?
Cu1 O7 C29 O8 -5.3(15) 24_656 . . . ?
Cu1 O7 C29 C15 172.9(7) 24_656 . . . ?
Cu2 O8 C29 O7 -2.0(16) 24_656 . . . ?
Cu2 O8 C29 C15 179.6(7) 24_656 . . . ?
C16 C15 C29 O7 2.4(13) . . . . ?
C20 C15 C29 O7 -177.9(8) . . . . ?
C16 C15 C29 O8 -179.2(8) . . . . ?
C20 C15 C29 O8 0.6(13) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 167(6) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -175.6(13) . . . . ?
C18 N2 C33 C32 113.7(14) . . . . ?
C25 N2 C33 C32 -50.9(18) . . . . ?
C18 N2 C33 C34 -62.2(18) . . . . ?
C25 N2 C33 C34 133.3(12) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 176.1(11) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -167(6) 9 . . . ?
C11 N1 C14 C37 113.8(17) . . . . ?
C5 N1 C14 C37 -64.9(18) . . . . ?
C11 N1 C14 C40 -52(2) . . . . ?
C5 N1 C14 C40 129.5(13) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -165.8(14) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -176.9(13) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 176.4(15) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 165.1(15) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.169

####################################################################### 
# 
# 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_DUT49Ni_100K
_database_code_depnum_ccdc_archive 'CCDC 2014970'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_DUT49Ni_100K        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Lower crystallinity of low-temperature phase at high angles
is the reason of low sin-theta_max values. No reasonable intensities
are observed at 2Theta higher than 21\%.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Ni)-NMP-100K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 N2 Ni2 O10'
_chemical_formula_weight         806.00

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'
Ni Ni 0.2400 1.6710 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.920(5)
_cell_length_b                   45.920(5)
_cell_length_c                   45.920(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     96829(34)
_cell_formula_units_Z            24
_cell_measurement_temperature    100
_cell_measurement_reflns_used    263
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      21.5

_exptl_crystal_description       cube
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.332
_exptl_crystal_F_000             9840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.458
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.964
_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      100
_diffrn_radiation_wavelength     0.89499
_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            86713
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_av_R_equivalents  0.1950
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.790
_diffrn_reflns_theta_max         20.438
_diffrn_reflns_theta_full        20.438
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8230
_reflns_number_gt                5660
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         8230
_refine_ls_number_parameters     410
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.1524
_refine_ls_R_factor_gt           0.1188
_refine_ls_wR_factor_ref         0.3400
_refine_ls_wR_factor_gt          0.3097
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_restrained_S_all      1.207
_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_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
Ni1 Ni 0.35147(5) -0.02069(5) -0.02687(5) 0.1521(11) Uani 1 1 d . . . . .
Ni2 Ni 0.29476(5) -0.02944(6) -0.03690(7) 0.1737(12) Uani 1 1 d . . . . .
O1 O 0.3429(3) -0.0268(2) 0.0132(3) 0.153(4) Uani 1 1 d D . . . .
O2 O 0.2925(3) -0.0301(3) 0.0078(5) 0.238(9) Uani 1 1 d D . . . .
O3 O 0.3540(2) -0.0158(2) -0.0693(3) 0.158(4) Uani 1 1 d D . . . .
O4 O 0.3033(3) -0.0249(3) -0.0775(3) 0.192(5) Uani 1 1 d D . . . .
O5 O 0.3419(3) 0.0198(3) -0.0230(2) 0.165(4) Uani 1 1 d D . . . .
O6 O 0.2914(2) 0.0137(2) -0.0353(2) 0.149(4) Uani 1 1 d D . . . .
O7 O 0.4366(2) -0.0352(3) 0.1449(3) 0.176(5) Uani 1 1 d D . . . .
O8 O 0.4284(3) -0.0386(3) 0.1948(3) 0.192(5) Uani 1 1 d D . . . .
O9 O 0.2519(2) -0.0375(4) -0.0433(3) 0.255(7) Uani 1 1 d . . . . .
O10 O 0.3933(3) -0.0135(3) -0.0205(3) 0.233(6) Uani 1 1 d . . . . .
N1 N 0.2978(4) 0.1498(4) -0.0097(4) 0.222(8) Uani 1 1 d . . . . .
N2 N 0.2998(4) -0.0409(4) 0.1444(4) 0.228(8) Uani 1 1 d . . . . .
C1 C 0.3138(4) 0.0286(4) -0.0264(5) 0.203(6) Uani 1 1 d D U . . .
C2 C 0.3078(4) 0.0607(2) -0.0250(3) 0.197(6) Uani 1 1 d DG U . . .
C3 C 0.3292(2) 0.0797(4) -0.0152(3) 0.193(6) Uani 1 1 d G U . . .
H3A H 0.348277 0.072602 -0.011310 0.232 Uiso 1 1 calc R U . . .
C4 C 0.3229(3) 0.1090(3) -0.0112(3) 0.181(6) Uani 1 1 d G U . . .
C5 C 0.2950(4) 0.1194(2) -0.0169(3) 0.180(6) Uani 1 1 d G U . . .
C6 C 0.2735(2) 0.1004(4) -0.0267(3) 0.199(6) Uani 1 1 d G U . . .
H6A H 0.254500 0.107503 -0.030670 0.239 Uiso 1 1 calc R U . . .
C7 C 0.2799(3) 0.0711(3) -0.0308(3) 0.199(6) Uani 1 1 d G U . . .
H7A H 0.265231 0.058155 -0.037482 0.239 Uiso 1 1 calc R U . . .
C8 C 0.3823(2) 0.1651(3) 0.0104(3) 0.176(6) Uani 1 1 d G U . . .
C9 C 0.3704(3) 0.1380(3) 0.0038(3) 0.176(6) Uani 1 1 d G U . . .
H9A H 0.382499 0.121167 0.003758 0.211 Uiso 1 1 calc R U . . .
C10 C 0.3410(3) 0.1355(3) -0.0027(3) 0.181(6) Uani 1 1 d G U . . .
C11 C 0.3233(2) 0.1601(4) -0.0026(3) 0.178(6) Uani 1 1 d G U . . .
C12 C 0.3352(3) 0.1872(3) 0.0040(3) 0.181(6) Uani 1 1 d G U . . .
H12A H 0.323104 0.203986 0.004059 0.218 Uiso 1 1 calc R U . . .
C13 C 0.3646(3) 0.1897(2) 0.0105(3) 0.194(6) Uani 1 1 d G U . . .
H13A H 0.372696 0.208158 0.015013 0.233 Uiso 1 1 calc R U . . .
C15 C 0.3870(2) -0.0367(3) 0.1617(4) 0.194(6) Uani 1 1 d DG U . . .
C16 C 0.3746(3) -0.0354(3) 0.1341(3) 0.206(7) Uani 1 1 d G U . . .
H16A H 0.386748 -0.033238 0.117480 0.248 Uiso 1 1 calc R U . . .
C17 C 0.3446(4) -0.0373(3) 0.1309(3) 0.204(7) Uani 1 1 d G U . . .
C18 C 0.3269(2) -0.0404(3) 0.1552(4) 0.191(6) Uani 1 1 d G U . . .
C19 C 0.3392(3) -0.0417(3) 0.1828(3) 0.204(6) Uani 1 1 d G U . . .
H19A H 0.327137 -0.043889 0.199456 0.245 Uiso 1 1 calc R U . . .
C20 C 0.3693(3) -0.0399(3) 0.1861(3) 0.199(6) Uani 1 1 d G U . . .
H20A H 0.377699 -0.040736 0.204957 0.239 Uiso 1 1 calc R U . . .
C21 C 0.3165(5) -0.0288(4) 0.0220(4) 0.162(6) Uani 1 1 d D U . . .
C22 C 0.3093(3) -0.0327(3) 0.0546(2) 0.181(6) Uani 1 1 d DG U . . .
C23 C 0.2807(3) -0.0346(3) 0.0642(3) 0.193(6) Uani 1 1 d G U . . .
H23A H 0.265138 -0.034136 0.050611 0.232 Uiso 1 1 calc R U . . .
C24 C 0.2748(2) -0.0370(3) 0.0938(4) 0.189(6) Uani 1 1 d G U . . .
H24A H 0.255234 -0.038289 0.100424 0.227 Uiso 1 1 calc R U . . .
C25 C 0.2976(3) -0.0377(3) 0.1138(2) 0.178(6) Uani 1 1 d G U . . .
C26 C 0.3262(3) -0.0359(3) 0.1042(3) 0.166(6) Uani 1 1 d G U . . .
C27 C 0.3321(2) -0.0334(3) 0.0746(3) 0.168(6) Uani 1 1 d G U . . .
H27A H 0.351651 -0.032136 0.067979 0.201 Uiso 1 1 calc R U . . .
C28 C 0.3306(4) -0.0195(4) -0.0854(4) 0.203(6) Uani 1 1 d D . . . .
C29 C 0.4204(4) -0.0367(6) 0.1684(4) 0.208(8) Uani 1 1 d D U . . .
C30 C 0.2300(4) -0.0316(6) 0.2031(4) 0.359(11) Uani 1 1 d G U . . .
C31 C 0.2344(4) -0.0094(4) 0.1831(6) 0.359(11) Uani 1 1 d G U . . .
H31A H 0.222144 0.007306 0.183295 0.430 Uiso 1 1 calc R U . . .
C32 C 0.2566(5) -0.0115(5) 0.1626(5) 0.358(11) Uani 1 1 d G U . . .
H32A H 0.259612 0.003705 0.148945 0.430 Uiso 1 1 calc R U . . .
C33 C 0.2746(4) -0.0359(6) 0.1623(4) 0.351(11) Uani 1 1 d G U . . .
C34 C 0.2702(4) -0.0582(4) 0.1823(6) 0.362(11) Uani 1 1 d G U . . .
H34A H 0.282455 -0.074840 0.182097 0.435 Uiso 1 1 calc R U . . .
C35 C 0.2480(5) -0.0560(5) 0.2027(5) 0.362(11) Uani 1 1 d G U . . .
H35A H 0.244988 -0.071239 0.216447 0.434 Uiso 1 1 calc R U . . .
C14 C 0.2727(4) 0.1695(4) -0.0188(5) 0.332(10) Uani 1 1 d G U . . .
C37 C 0.2725(4) 0.1882(5) -0.0427(4) 0.346(10) Uani 1 1 d G U . . .
H37A H 0.286603 0.186005 -0.057615 0.415 Uiso 1 1 calc R U . . .
C39 C 0.2515(5) 0.2100(5) -0.0447(4) 0.336(9) Uani 1 1 d G U . . .
H39A H 0.251411 0.222708 -0.060947 0.403 Uiso 1 1 calc R U . . .
C38 C 0.2308(4) 0.2131(4) -0.0228(5) 0.335(10) Uani 1 1 d DG U . . .
C36 C 0.2311(4) 0.1945(5) 0.0010(4) 0.329(9) Uani 1 1 d G U . . .
H36A H 0.216902 0.196603 0.015981 0.395 Uiso 1 1 calc R U . . .
C40 C 0.2520(5) 0.1726(5) 0.0030(4) 0.339(10) Uani 1 1 d G U . . .
H40A H 0.252095 0.159900 0.019313 0.407 Uiso 1 1 calc R U . . .


_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
Ni1 O5 1.919(13) . ?
Ni1 O10 1.972(11) . ?
Ni1 O1 1.903(13) . ?
Ni1 O7 2.005(12) 18_655 ?
Ni1 O3 1.965(13) . ?
Ni1 Ni2 2.675(3) . ?
Ni2 O4 1.917(15) . ?
Ni2 O9 2.026(11) . ?
Ni2 O8 1.994(13) 18_655 ?
Ni2 O6 1.987(11) . ?
Ni2 O2 2.05(2) . ?
O1 C21 1.277(14) . ?
O2 C21 1.281(15) . ?
O3 C28 1.319(16) . ?
O4 C28 1.328(15) . ?
O5 C1 1.362(14) . ?
O6 C1 1.300(16) . ?
O7 C29 1.314(15) . ?
O8 C29 1.273(15) . ?
N1 C11 1.307(18) . ?
N1 C5 1.442(19) . ?
N1 C14 1.53(2) . ?
N2 C18 1.341(17) . ?
N2 C25 1.416(18) . ?
N2 C33 1.44(2) . ?
C1 C2 1.503(15) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.525(15) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.554(16) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.563(16) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.491(14) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.546(15) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.5(2) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O5 Ni1 O10 92.7(6) . . ?
O5 Ni1 O1 90.4(4) . . ?
O10 Ni1 O1 94.8(6) . . ?
O5 Ni1 O7 169.9(5) . 18_655 ?
O10 Ni1 O7 96.3(6) . 18_655 ?
O1 Ni1 O7 93.3(5) . 18_655 ?
O5 Ni1 O3 89.6(4) . . ?
O10 Ni1 O3 94.0(5) . . ?
O1 Ni1 O3 171.2(5) . . ?
O7 Ni1 O3 85.2(5) 18_655 . ?
O5 Ni1 Ni2 86.5(4) . . ?
O10 Ni1 Ni2 178.3(4) . . ?
O1 Ni1 Ni2 86.7(4) . . ?
O7 Ni1 Ni2 84.4(4) 18_655 . ?
O3 Ni1 Ni2 84.6(3) . . ?
O4 Ni2 O9 94.4(6) . . ?
O4 Ni2 O8 91.0(6) . 18_655 ?
O9 Ni2 O8 92.8(6) . 18_655 ?
O4 Ni2 O6 86.7(5) . . ?
O9 Ni2 O6 96.5(6) . . ?
O8 Ni2 O6 170.5(5) 18_655 . ?
O4 Ni2 O2 169.5(5) . . ?
O9 Ni2 O2 95.4(6) . . ?
O8 Ni2 O2 92.2(6) 18_655 . ?
O6 Ni2 O2 88.5(5) . . ?
O4 Ni2 Ni1 87.2(4) . . ?
O9 Ni2 Ni1 177.6(5) . . ?
O8 Ni2 Ni1 85.4(4) 18_655 . ?
O6 Ni2 Ni1 85.3(3) . . ?
O2 Ni2 Ni1 83.1(4) . . ?
C21 O1 Ni1 120.7(11) . . ?
C21 O2 Ni2 117.6(13) . . ?
C28 O3 Ni1 119.5(11) . . ?
C28 O4 Ni2 118.7(12) . . ?
C1 O5 Ni1 119.6(10) . . ?
C1 O6 Ni2 118.4(11) . . ?
C29 O7 Ni1 119.7(12) . 24_656 ?
C29 O8 Ni2 120.6(13) . 24_656 ?
C11 N1 C5 119.2(19) . . ?
C11 N1 C14 122.2(19) . . ?
C5 N1 C14 116.4(17) . . ?
C18 N2 C25 115.7(18) . . ?
C18 N2 C33 122.3(18) . . ?
C25 N2 C33 119.5(16) . . ?
O6 C1 O5 128.9(16) . . ?
O6 C1 C2 112.7(16) . . ?
O5 C1 C2 117.4(16) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.9(14) . . ?
C7 C2 C1 119.8(14) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C10 133.8(13) . . ?
C5 C4 C10 106.1(13) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 N1 138.1(14) . . ?
C4 C5 N1 101.9(14) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 123.1(13) . 6 ?
C13 C8 C28 116.8(13) . 6 ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 109.3(12) . . ?
C9 C10 C4 130.6(12) . . ?
N1 C11 C12 136.8(15) . . ?
N1 C11 C10 103.2(15) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 125.3(13) . . ?
C20 C15 C29 114.6(13) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C26 109.5(13) . . ?
C16 C17 C26 130.5(13) . . ?
N2 C18 C17 104.3(15) . . ?
N2 C18 C19 135.7(15) . . ?
C17 C18 C19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O2 C21 O1 131.2(16) . . ?
O2 C21 C22 107.6(18) . . ?
O1 C21 C22 121.0(17) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 121.2(13) . . ?
C27 C22 C21 118.8(13) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 N2 104.7(14) . . ?
C24 C25 N2 135.3(14) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 134.2(13) . . ?
C25 C26 C17 105.8(13) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O4 C28 O3 129.9(17) . . ?
O4 C28 C8 115.7(16) . 12_554 ?
O3 C28 C8 113.3(16) . 12_554 ?
O7 C29 O8 128.5(18) . . ?
O7 C29 C15 113.4(15) . . ?
O8 C29 C15 118.1(17) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 115(6) . 9 ?
C35 C30 C38 121(4) . 9 ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0 . . ?
C34 C33 N2 112(2) . . ?
C32 C33 N2 128(2) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 126.0(19) . . ?
C40 C14 N1 112.4(19) . . ?
C14 C37 C39 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C37 C39 C38 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C38 C36 120.0 . . ?
C39 C38 C30 115(2) . 5 ?
C36 C38 C30 121(2) . 5 ?
C40 C36 C38 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
Ni2 O6 C1 O5 15(3) . . . . ?
Ni2 O6 C1 C2 -177.4(10) . . . . ?
Ni1 O5 C1 O6 -9(3) . . . . ?
Ni1 O5 C1 C2 -176.2(12) . . . . ?
O6 C1 C2 C3 178.5(14) . . . . ?
O5 C1 C2 C3 -12(2) . . . . ?
O6 C1 C2 C7 5(2) . . . . ?
O5 C1 C2 C7 174.5(14) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -173.6(15) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -175.8(14) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 176.9(11) . . . . ?
C3 C4 C5 N1 179.3(12) . . . . ?
C10 C4 C5 N1 -3.9(12) . . . . ?
C11 N1 C5 C6 -175.8(13) . . . . ?
C14 N1 C5 C6 -12(3) . . . . ?
C11 N1 C5 C4 5(2) . . . . ?
C14 N1 C5 C4 168.8(16) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
N1 C5 C6 C7 -179.0(18) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 173.6(15) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 176.6(14) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 178.5(14) . . . . ?
C3 C4 C10 C11 178.4(9) . . . . ?
C5 C4 C10 C11 2.2(9) . . . . ?
C3 C4 C10 C9 -0.2(19) . . . . ?
C5 C4 C10 C9 -176.4(9) . . . . ?
C5 N1 C11 C12 175.7(11) . . . . ?
C14 N1 C11 C12 13(3) . . . . ?
C5 N1 C11 C10 -3.7(19) . . . . ?
C14 N1 C11 C10 -166.4(18) . . . . ?
C9 C10 C11 N1 179.6(14) . . . . ?
C4 C10 C11 N1 0.8(13) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 -178.8(11) . . . . ?
N1 C11 C12 C13 -179(2) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 -176.8(13) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 176.2(16) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 178.5(15) . . . . ?
C25 N2 C18 C17 -1.0(19) . . . . ?
C33 N2 C18 C17 -162.7(19) . . . . ?
C25 N2 C18 C19 177.4(12) . . . . ?
C33 N2 C18 C19 16(3) . . . . ?
C16 C17 C18 N2 178.7(14) . . . . ?
C26 C17 C18 N2 -0.1(13) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -178.8(12) . . . . ?
N2 C18 C19 C20 -178.2(19) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 -176.6(14) . . . . ?
Ni2 O2 C21 O1 1(3) . . . . ?
Ni2 O2 C21 C22 -174.4(9) . . . . ?
Ni1 O1 C21 O2 7(3) . . . . ?
Ni1 O1 C21 C22 -178.0(10) . . . . ?
O2 C21 C22 C23 -5.0(18) . . . . ?
O1 C21 C22 C23 179.3(13) . . . . ?
O2 C21 C22 C27 177.3(11) . . . . ?
O1 C21 C22 C27 2(2) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -177.6(13) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 -177.5(18) . . . . ?
C18 N2 C25 C26 1.8(19) . . . . ?
C33 N2 C25 C26 164.0(18) . . . . ?
C18 N2 C25 C24 179.5(12) . . . . ?
C33 N2 C25 C24 -18(3) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 178.2(13) . . . . ?
C24 C25 C26 C17 -179.8(11) . . . . ?
N2 C25 C26 C17 -1.7(12) . . . . ?
C18 C17 C26 C27 -178.6(10) . . . . ?
C16 C17 C26 C27 3(2) . . . . ?
C18 C17 C26 C25 1.2(10) . . . . ?
C16 C17 C26 C25 -177.5(9) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 179.7(15) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 177.7(13) . . . . ?
Ni2 O4 C28 O3 -2(3) . . . . ?
Ni2 O4 C28 C8 -169.0(10) . . . 12_554 ?
Ni1 O3 C28 O4 4(3) . . . . ?
Ni1 O3 C28 C8 171.3(9) . . . 12_554 ?
Ni1 O7 C29 O8 -14(4) 24_656 . . . ?
Ni1 O7 C29 C15 167.7(11) 24_656 . . . ?
Ni2 O8 C29 O7 4(4) 24_656 . . . ?
Ni2 O8 C29 C15 -177.1(12) 24_656 . . . ?
C16 C15 C29 O7 0(3) . . . . ?
C20 C15 C29 O7 176.6(15) . . . . ?
C16 C15 C29 O8 -178.5(16) . . . . ?
C20 C15 C29 O8 -2(3) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 159(9) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -175(2) . . . . ?
C18 N2 C33 C34 -67(2) . . . . ?
C25 N2 C33 C34 131.8(17) . . . . ?
C18 N2 C33 C32 108(2) . . . . ?
C25 N2 C33 C32 -53(3) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 175.7(19) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -158(10) 9 . . . ?
C11 N1 C14 C37 61(3) . . . . ?
C5 N1 C14 C37 -102.3(19) . . . . ?
C11 N1 C14 C40 -104(2) . . . . ?
C5 N1 C14 C40 92.6(19) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -164(2) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -160(2) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 158(2) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 166(2) . . . . ?

_refine_diff_density_max         0.232
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_DUT-49(Cu)_Desolv_293K
_database_code_depnum_ccdc_archive 'CCDC 2014976'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_Desolv_293K 
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: The single crystal contains nearly 85% of solvent accessible void.
The pores are filled with argon gas, which is not adsorbed 
at the surface at the measurement conditions. 
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-desolvated-298K
_chemical_name_common            DUT-49(Cu)_Desolv_293K
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cu2 N2 O8.39'
_chemical_formula_weight         789.84

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'
Cu Cu 0.1490 1.8970 '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'

_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_H-M_alt        'F m -3 m'
_space_group_name_Hall           '-F 4 2 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.
;

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

_cell_length_a                   46.520(5)
_cell_length_b                   46.520(5)
_cell_length_c                   46.520(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     100674(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    217
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      21.26

_exptl_crystal_description       cube
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.313
_exptl_crystal_F_000             9578
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.494
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.962
_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      296(2)
_diffrn_radiation_wavelength     0.89499
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'BL14.3 beamline'
_diffrn_measurement_method       'phi scan'
_diffrn_detector_area_resol_mean 'Rayonix MX-225'
_diffrn_reflns_number            76465
_diffrn_reflns_av_unetI/netI     0.0108
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         2.865
_diffrn_reflns_theta_max         33.355
_diffrn_reflns_theta_full        32.479
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             4508
_reflns_number_gt                4068
_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.
;

_computing_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1083P)²+3.8945P] 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         4508
_refine_ls_number_parameters     94
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1496
_refine_ls_wR_factor_gt          0.1327
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.003
_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_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 0.500000 0.500000 0.84947(2) 0.06570(16) Uani 1 8 d S T P . .
Cu2 Cu 0.500000 0.500000 0.79595(2) 0.07661(17) Uani 1 8 d S T P . .
N1 N 0.32542(3) 0.500000 0.82542(3) 0.1649(17) Uani 1 4 d S T P A .
O1 O 0.45839(2) 0.500000 0.84637(2) 0.0843(3) Uani 1 2 d S T P . .
O2 O 0.45859(3) 0.500000 0.79800(2) 0.0988(4) Uani 1 2 d S T P . .
C1 C 0.44597(4) 0.500000 0.82215(3) 0.0891(4) Uani 1 2 d S T P . .
C2 C 0.41416(4) 0.500000 0.82199(3) 0.1009(5) Uani 1 2 d S T P . .
C3 C 0.39895(4) 0.500000 0.84767(3) 0.0979(5) Uani 1 2 d S T P . .
H3 H 0.408701 0.500000 0.865124 0.117 Uiso 1 2 calc R U P . .
C4 C 0.36938(4) 0.500000 0.84715(4) 0.1114(7) Uani 1 2 d S T P . .
C5 C 0.35491(4) 0.500000 0.82038(4) 0.1396(11) Uani 1 2 d S T P . .
C6 C 0.36984(5) 0.500000 0.79465(4) 0.1594(13) Uani 1 2 d S T P . .
H6 H 0.360165 0.500000 0.777161 0.191 Uiso 1 2 calc R U P . .
C7 C 0.39927(5) 0.500000 0.79566(4) 0.1368(10) Uani 1 2 d S T P . .
H7 H 0.409636 0.500000 0.778568 0.164 Uiso 1 2 calc R U P . .
C8 C 0.30355(4) 0.500000 0.80355(4) 0.163(2) Uani 1 4 d DS T P . .
C9 C 0.28635(8) 0.47738(10) 0.80048(8) 0.195(3) Uani 0.5 1 d D . P A -1
H9A H 0.288369 0.461627 0.812615 0.234 Uiso 0.5 1 calc R U P A -1
C11 C 0.26130(4) 0.500000 0.76130(4) 0.1654(19) Uani 1 4 d DS T P . .
C10 C 0.26492(8) 0.47718(11) 0.77875(8) 0.187(3) Uani 0.5 1 d D . P A -1
H10A H 0.253248 0.461105 0.776547 0.225 Uiso 0.5 1 calc R U P A -1
O3 O 0.500000 0.500000 0.9000(3) 0.194(7) Uiso 0.385(13) 8 d S . . . .


_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 1.9407(11) 110 ?
Cu1 O1 1.9408(11) 109_665 ?
Cu1 O1 1.9408(11) 2_665 ?
Cu1 O1 1.9409(11) . ?
Cu1 O3 2.352(13) . ?
Cu1 Cu2 2.4899(5) . ?
Cu2 O2 1.9288(14) . ?
Cu2 O2 1.9289(13) 109_665 ?
Cu2 O2 1.9289(13) 2_665 ?
Cu2 O2 1.9289(14) 110 ?
N1 C5 1.392(2) 70_465 ?
N1 C5 1.392(2) . ?
N1 C8 1.439(3) . ?
O1 C1 1.2663(17) . ?
O2 C1 1.2678(18) . ?
C1 C2 1.480(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.407(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.415(2) . ?
C4 C4 1.462(4) 70_465 ?
C5 C6 1.384(3) . ?
C6 C7 1.370(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.329(4) . ?
C9 C10 1.420(4) . ?
C9 H9A 0.9300 . ?
C11 C10 1.347(4) . ?
C11 C11 1.487(5) 145_566 ?
C10 H10A 0.9300 . ?

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 O1 171.49(6) 110 109_665 ?
O1 Cu1 O1 89.685(5) 110 2_665 ?
O1 Cu1 O1 89.685(5) 109_665 2_665 ?
O1 Cu1 O1 89.684(5) 110 . ?
O1 Cu1 O1 89.684(5) 109_665 . ?
O1 Cu1 O1 171.49(6) 2_665 . ?
O1 Cu1 O3 94.25(3) 110 . ?
O1 Cu1 O3 94.25(3) 109_665 . ?
O1 Cu1 O3 94.25(3) 2_665 . ?
O1 Cu1 O3 94.26(3) . . ?
O1 Cu1 Cu2 85.75(3) 110 . ?
O1 Cu1 Cu2 85.75(3) 109_665 . ?
O1 Cu1 Cu2 85.75(3) 2_665 . ?
O1 Cu1 Cu2 85.74(3) . . ?
O3 Cu1 Cu2 180.0 . . ?
O2 Cu2 O2 89.860(3) . 109_665 ?
O2 Cu2 O2 174.33(6) . 2_665 ?
O2 Cu2 O2 89.860(3) 109_665 2_665 ?
O2 Cu2 O2 89.860(3) . 110 ?
O2 Cu2 O2 174.33(6) 109_665 110 ?
O2 Cu2 O2 89.860(3) 2_665 110 ?
O2 Cu2 Cu1 87.16(3) . . ?
O2 Cu2 Cu1 87.17(3) 109_665 . ?
O2 Cu2 Cu1 87.17(3) 2_665 . ?
O2 Cu2 Cu1 87.17(3) 110 . ?
C5 N1 C5 109.4(2) 70_465 . ?
C5 N1 C8 125.31(10) 70_465 . ?
C5 N1 C8 125.30(10) . . ?
C1 O1 Cu1 121.42(10) . . ?
C1 O2 Cu2 120.43(10) . . ?
O1 C1 O2 125.25(16) . . ?
O1 C1 C2 117.46(13) . . ?
O2 C1 C2 117.30(13) . . ?
C3 C2 C7 119.87(17) . . ?
C3 C2 C1 120.34(13) . . ?
C7 C2 C1 119.79(16) . . ?
C4 C3 C2 119.63(14) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.39(18) . . ?
C3 C4 C4 133.99(9) . 70_465 ?
C5 C4 C4 106.61(13) . 70_465 ?
C6 C5 N1 129.83(16) . . ?
C6 C5 C4 121.49(19) . . ?
N1 C5 C4 108.69(19) . . ?
C7 C6 C5 118.17(16) . . ?
C7 C6 H6 120.9 . . ?
C5 C6 H6 120.9 . . ?
C6 C7 C2 121.46(19) . . ?
C6 C7 H7 119.3 . . ?
C2 C7 H7 119.3 . . ?
C9 C8 N1 120.10(19) . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C10 C11 C11 120.99(19) . 145_566 ?
C11 C10 C9 120.8(4) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?

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 0.000(0) . . . . ?
Cu1 O1 C1 C2 180.000(0) . . . . ?
Cu2 O2 C1 O1 0.000(0) . . . . ?
Cu2 O2 C1 C2 180.000(0) . . . . ?
O1 C1 C2 C3 0.000(1) . . . . ?
O2 C1 C2 C3 180.000(0) . . . . ?
O1 C1 C2 C7 180.000(0) . . . . ?
O2 C1 C2 C7 0.000(1) . . . . ?
C7 C2 C3 C4 0.000(1) . . . . ?
C1 C2 C3 C4 180.000(0) . . . . ?
C2 C3 C4 C5 0.000(1) . . . . ?
C2 C3 C4 C4 180.000(1) . . . 70_465 ?
C5 N1 C5 C6 180.000(1) 70_465 . . . ?
C8 N1 C5 C6 0.000(1) . . . . ?
C5 N1 C5 C4 0.000(0) 70_465 . . . ?
C8 N1 C5 C4 180.000(0) . . . . ?
C3 C4 C5 C6 0.000(1) . . . . ?
C4 C4 C5 C6 180.000(1) 70_465 . . . ?
C3 C4 C5 N1 180.000(1) . . . . ?
C4 C4 C5 N1 0.000(0) 70_465 . . . ?
N1 C5 C6 C7 180.000(1) . . . . ?
C4 C5 C6 C7 0.000(1) . . . . ?
C5 C6 C7 C2 0.000(1) . . . . ?
C3 C2 C7 C6 0.000(1) . . . . ?
C1 C2 C7 C6 180.000(1) . . . . ?
C5 N1 C8 C9 -66.2(2) 70_465 . . . ?
C5 N1 C8 C9 113.8(2) . . . . ?
N1 C8 C9 C10 -179.4(3) . . . . ?
C11 C11 C10 C9 -179.4(3) 145_566 . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.677
_refine_diff_density_rms         0.063

####################################################################### 
# 
# 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_DUT49Zn_100K
_database_code_depnum_ccdc_archive 'CCDC 2014973'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_DUT49Zn_100K        
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.916 Why?  
RESPONSE: Unfavourable position of the crystal in capillary and restricted
goniometer geometry does not allowed to collect 100 % of reflections
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Zn)-NMP-100K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 N2 O10 Zn2'
_chemical_formula_weight         819.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0060 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'
Zn Zn 0.0130 2.1350 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.610(5)
_cell_length_b                   45.610(5)
_cell_length_c                   45.610(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     94881(33)
_cell_formula_units_Z            24
_cell_measurement_temperature    100
_cell_measurement_reflns_used    534
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      25.7

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.344
_exptl_crystal_F_000             9936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.588
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.954
_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      100
_diffrn_radiation_wavelength     0.895
_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            137534
_diffrn_reflns_av_unetI/netI     0.0679
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_theta_min         0.795
_diffrn_reflns_theta_max         31.710
_diffrn_reflns_theta_full        31.710
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measured_fraction_theta_full 0.916
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_Laue_measured_fraction_full 0.916
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_point_group_measured_fraction_full 0.916
_reflns_number_total             25065
_reflns_number_gt                13270
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         25065
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.1700
_refine_ls_R_factor_gt           0.1169
_refine_ls_wR_factor_ref         0.3561
_refine_ls_wR_factor_gt          0.3171
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_restrained_S_all      1.158
_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_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
Zn1 Zn 0.35538(2) -0.02322(2) -0.03174(2) 0.0963(3) Uani 1 1 d . . . . .
Zn2 Zn 0.29234(2) -0.03473(2) -0.04455(2) 0.1059(3) Uani 1 1 d . . . . .
O1 O 0.34093(15) -0.03333(14) 0.00888(13) 0.1197(18) Uani 1 1 d . . . . .
O2 O 0.29182(17) -0.03555(17) -0.0009(2) 0.154(3) Uani 1 1 d . . . . .
O3 O 0.35407(14) -0.01585(13) -0.07469(14) 0.1186(17) Uani 1 1 d . . . . .
O4 O 0.30696(16) -0.03034(15) -0.08546(15) 0.130(2) Uani 1 1 d . . . . .
O5 O 0.33746(15) 0.01739(14) -0.02555(14) 0.1208(18) Uani 1 1 d . . . . .
O6 O 0.29118(14) 0.00859(16) -0.04165(14) 0.130(2) Uani 1 1 d . . . . .
O7 O 0.43361(13) -0.04043(15) 0.14113(15) 0.1221(18) Uani 1 1 d . . . . .
O8 O 0.42479(14) -0.04310(16) 0.19009(16) 0.133(2) Uani 1 1 d . . . . .
O9 O 0.25016(16) -0.0436(2) -0.0531(2) 0.177(3) Uani 1 1 d . . . . .
O10 O 0.39675(14) -0.01380(19) -0.0231(2) 0.162(3) Uani 1 1 d . . . . .
N1 N 0.29082(17) 0.14449(19) -0.0119(3) 0.161(4) Uani 1 1 d . . . . .
N2 N 0.29648(17) -0.0477(3) 0.13831(17) 0.157(4) Uani 1 1 d . . . . .
C1 C 0.3119(3) 0.0267(2) -0.0317(2) 0.129(3) Uani 1 1 d . U . . .
C2 C 0.30452(14) 0.05703(11) -0.02868(16) 0.121(2) Uani 1 1 d G U . . .
C3 C 0.32581(11) 0.07570(14) -0.01742(14) 0.117(2) Uani 1 1 d G U . . .
H3A H 0.344849 0.068423 -0.013147 0.140 Uiso 1 1 calc R U . . .
C4 C 0.31923(12) 0.10504(13) -0.01240(16) 0.121(3) Uani 1 1 d G U . . .
C5 C 0.29137(14) 0.11569(12) -0.0186(2) 0.146(3) Uani 1 1 d G U . . .
C6 C 0.27008(11) 0.09701(16) -0.0299(2) 0.170(4) Uani 1 1 d G U . . .
H6A H 0.251043 0.104294 -0.034174 0.204 Uiso 1 1 calc R U . . .
C7 C 0.27666(13) 0.06768(15) -0.03492(18) 0.144(3) Uani 1 1 d G U . . .
H7A H 0.262113 0.054916 -0.042622 0.173 Uiso 1 1 calc R U . . .
C8 C 0.37524(11) 0.16246(15) 0.01391(17) 0.129(3) Uani 1 1 d G U . . .
C9 C 0.36543(12) 0.13479(13) 0.00572(16) 0.118(2) Uani 1 1 d G U . . .
H9A H 0.378548 0.118606 0.005942 0.141 Uiso 1 1 calc R U . . .
C10 C 0.33644(13) 0.13079(11) -0.00278(17) 0.125(3) Uani 1 1 d G U . . .
C11 C 0.31725(11) 0.15447(14) -0.0031(2) 0.154(4) Uani 1 1 d G U . . .
C12 C 0.32706(15) 0.18214(12) 0.0051(2) 0.155(4) Uani 1 1 d G U . . .
H12A H 0.313943 0.198316 0.004871 0.186 Uiso 1 1 calc R U . . .
C13 C 0.35605(16) 0.18613(12) 0.01359(19) 0.149(3) Uani 1 1 d G U . . .
H13A H 0.362747 0.205043 0.019190 0.178 Uiso 1 1 calc R U . . .
C15 C 0.38442(10) -0.04392(17) 0.15794(14) 0.125(3) Uani 1 1 d G U . . .
C16 C 0.37377(11) -0.04300(17) 0.12940(12) 0.126(3) Uani 1 1 d G U . . .
H16A H 0.387028 -0.041999 0.113368 0.151 Uiso 1 1 calc R U . . .
C17 C 0.34373(12) -0.04353(19) 0.12433(11) 0.144(3) Uani 1 1 d G U . . .
C18 C 0.32433(9) -0.0450(2) 0.14779(13) 0.141(3) Uani 1 1 d G U . . .
C19 C 0.33498(13) -0.0459(2) 0.17633(12) 0.164(4) Uani 1 1 d G U . . .
H19A H 0.321728 -0.046905 0.192363 0.196 Uiso 1 1 calc R U . . .
C20 C 0.36503(14) -0.0454(2) 0.18141(11) 0.148(3) Uani 1 1 d G U . . .
H20A H 0.372307 -0.046006 0.200911 0.177 Uiso 1 1 calc R U . . .
C21 C 0.3147(2) -0.0349(2) 0.0177(2) 0.128(3) Uani 1 1 d . . . . .
C22 C 0.30772(13) -0.03789(18) 0.04829(10) 0.128(3) Uani 1 1 d G U . . .
C23 C 0.27894(11) -0.0389(2) 0.05828(13) 0.156(4) Uani 1 1 d G U . . .
H23A H 0.263168 -0.037986 0.044717 0.187 Uiso 1 1 calc R U . . .
C24 C 0.27326(10) -0.0414(2) 0.08812(14) 0.156(4) Uani 1 1 d G U . . .
H24A H 0.253591 -0.042099 0.094951 0.188 Uiso 1 1 calc R U . . .
C25 C 0.29634(13) -0.0428(2) 0.10797(10) 0.162(4) Uani 1 1 d G U . . .
C26 C 0.32511(11) -0.0417(2) 0.09798(12) 0.134(3) Uani 1 1 d G U . . .
C27 C 0.33080(9) -0.03928(18) 0.06814(13) 0.124(3) Uani 1 1 d G U . . .
H27A H 0.350465 -0.038566 0.061313 0.148 Uiso 1 1 calc R U . . .
C28 C 0.3331(3) -0.0195(2) -0.0935(3) 0.126(3) Uani 1 1 d . . . . .
C29 C 0.4158(3) -0.04327(18) 0.1636(3) 0.123(3) Uani 1 1 d . . . . .
C30 C 0.22548(15) -0.0363(2) 0.19633(16) 0.170(4) Uani 1 1 d G U . . .
C31 C 0.23142(17) -0.01455(19) 0.1758(2) 0.184(4) Uani 1 1 d G U . . .
H31A H 0.219733 0.002680 0.175207 0.221 Uiso 1 1 calc R U . . .
C32 C 0.2545(2) -0.0180(2) 0.15617(18) 0.191(5) Uani 1 1 d G U . . .
H32A H 0.258529 -0.003165 0.142149 0.229 Uiso 1 1 calc R U . . .
C33 C 0.27157(16) -0.0432(2) 0.15706(18) 0.186(4) Uani 1 1 d G U . . .
C34 C 0.26563(17) -0.0650(2) 0.1776(2) 0.186(4) Uani 1 1 d G U . . .
H34A H 0.277324 -0.082191 0.178177 0.224 Uiso 1 1 calc R U . . .
C35 C 0.24259(18) -0.0615(2) 0.19721(17) 0.173(4) Uani 1 1 d G U . . .
H35A H 0.238528 -0.076347 0.211236 0.207 Uiso 1 1 calc R U . . .
C14 C 0.2677(2) 0.1656(2) -0.0202(3) 0.233(6) Uani 1 1 d G U . . .
C37 C 0.2695(2) 0.1871(3) -0.0418(3) 0.274(7) Uani 1 1 d G U . . .
H37A H 0.286472 0.188473 -0.053711 0.328 Uiso 1 1 calc R U . . .
C39 C 0.2463(3) 0.2065(3) -0.0459(3) 0.259(6) Uani 1 1 d G U . . .
H39A H 0.247494 0.221106 -0.060641 0.311 Uiso 1 1 calc R U . . .
C38 C 0.2214(2) 0.2044(3) -0.0284(3) 0.246(6) Uani 1 1 d DG U . . .
C36 C 0.2197(2) 0.1830(3) -0.0068(3) 0.272(7) Uani 1 1 d G U . . .
H36A H 0.202686 0.181552 0.005117 0.327 Uiso 1 1 calc R U . . .
C40 C 0.2428(3) 0.1636(3) -0.0027(3) 0.280(7) Uani 1 1 d G U . . .
H40A H 0.241663 0.148919 0.012048 0.335 Uiso 1 1 calc R U . . .


_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
Zn1 O10 1.975(6) . ?
Zn1 O3 1.989(7) . ?
Zn1 O7 2.015(6) 18_655 ?
Zn1 O1 2.020(6) . ?
Zn1 O5 2.044(7) . ?
Zn1 Zn2 2.9807(13) . ?
Zn2 O6 1.981(8) . ?
Zn2 O2 1.990(9) . ?
Zn2 O4 1.992(7) . ?
Zn2 O9 2.004(7) . ?
Zn2 O8 2.014(7) 18_655 ?
O1 C21 1.263(11) . ?
O2 C21 1.345(12) . ?
O3 C28 1.295(12) . ?
O4 C28 1.342(12) . ?
O5 C1 1.271(12) . ?
O6 C1 1.336(12) . ?
O7 C29 1.316(11) . ?
O8 C29 1.275(12) . ?
N1 C5 1.349(9) . ?
N1 C11 1.350(9) . ?
N1 C14 1.477(10) . ?
N2 C18 1.348(10) . ?
N2 C25 1.402(9) . ?
N2 C33 1.437(9) . ?
C1 C2 1.429(12) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.479(7) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.463(12) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.453(13) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.474(7) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.439(12) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.54(8) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O10 Zn1 O3 100.9(3) . . ?
O10 Zn1 O7 100.2(3) . 18_655 ?
O3 Zn1 O7 88.5(3) . 18_655 ?
O10 Zn1 O1 100.2(3) . . ?
O3 Zn1 O1 158.8(3) . . ?
O7 Zn1 O1 89.0(3) 18_655 . ?
O10 Zn1 O5 99.0(3) . . ?
O3 Zn1 O5 88.3(3) . . ?
O7 Zn1 O5 160.8(3) 18_655 . ?
O1 Zn1 O5 87.1(2) . . ?
O10 Zn1 Zn2 177.6(3) . . ?
O3 Zn1 Zn2 78.92(18) . . ?
O7 Zn1 Zn2 82.3(2) 18_655 . ?
O1 Zn1 Zn2 79.91(19) . . ?
O5 Zn1 Zn2 78.52(19) . . ?
O6 Zn2 O2 87.2(3) . . ?
O6 Zn2 O4 88.3(3) . . ?
O2 Zn2 O4 160.5(3) . . ?
O6 Zn2 O9 100.9(3) . . ?
O2 Zn2 O9 100.4(4) . . ?
O4 Zn2 O9 99.1(3) . . ?
O6 Zn2 O8 157.3(3) . 18_655 ?
O2 Zn2 O8 87.4(3) . 18_655 ?
O4 Zn2 O8 89.4(3) . 18_655 ?
O9 Zn2 O8 101.7(3) . 18_655 ?
O6 Zn2 Zn1 80.61(19) . . ?
O2 Zn2 Zn1 79.6(2) . . ?
O4 Zn2 Zn1 81.0(2) . . ?
O9 Zn2 Zn1 178.5(3) . . ?
O8 Zn2 Zn1 76.8(2) 18_655 . ?
C21 O1 Zn1 127.8(6) . . ?
C21 O2 Zn2 128.4(7) . . ?
C28 O3 Zn1 130.7(7) . . ?
C28 O4 Zn2 126.2(6) . . ?
C1 O5 Zn1 129.7(7) . . ?
C1 O6 Zn2 128.4(7) . . ?
C29 O7 Zn1 124.2(7) . 24_656 ?
C29 O8 Zn2 132.3(7) . 24_656 ?
C5 N1 C11 112.3(6) . . ?
C5 N1 C14 126.2(9) . . ?
C11 N1 C14 119.5(9) . . ?
C18 N2 C25 107.8(6) . . ?
C18 N2 C33 122.8(8) . . ?
C25 N2 C33 124.1(7) . . ?
O5 C1 O6 121.1(10) . . ?
O5 C1 C2 121.3(10) . . ?
O6 C1 C2 117.6(10) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 117.6(7) . . ?
C7 C2 C1 122.3(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C10 105.6(5) . . ?
C3 C4 C10 134.3(5) . . ?
N1 C5 C4 108.1(5) . . ?
N1 C5 C6 131.9(6) . . ?
C4 C5 C6 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 119.1(7) . 6 ?
C13 C8 C28 120.6(7) . 6 ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 106.2(4) . . ?
C9 C10 C4 133.8(4) . . ?
N1 C11 C10 107.7(5) . . ?
N1 C11 C12 132.3(5) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 120.7(6) . . ?
C20 C15 C29 119.3(6) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C26 105.3(4) . . ?
C16 C17 C26 134.7(4) . . ?
N2 C18 C17 110.9(5) . . ?
N2 C18 C19 128.8(5) . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O1 C21 O2 122.4(10) . . ?
O1 C21 C22 121.5(9) . . ?
O2 C21 C22 116.0(9) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 122.0(6) . . ?
C27 C22 C21 118.0(6) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 N2 130.8(5) . . ?
C26 C25 N2 108.9(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 134.1(4) . . ?
C25 C26 C17 105.9(4) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O3 C28 O4 121.5(10) . . ?
O3 C28 C8 121.4(10) . 12_554 ?
O4 C28 C8 116.9(9) . 12_554 ?
O8 C29 O7 122.5(11) . . ?
O8 C29 C15 119.1(9) . . ?
O7 C29 C15 118.1(9) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 117(3) . 9 ?
C35 C30 C38 121.5(19) . 9 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 123.0(8) . . ?
C34 C33 N2 116.9(8) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 126.8(9) . . ?
C40 C14 N1 113.1(9) . . ?
C14 C37 C39 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C38 C39 C37 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C36 C38 C39 120.0 . . ?
C36 C38 C30 124.3(9) . 5 ?
C39 C38 C30 115.6(9) . 5 ?
C38 C36 C40 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
Zn1 O5 C1 O6 6.2(14) . . . . ?
Zn1 O5 C1 C2 -172.8(6) . . . . ?
Zn2 O6 C1 O5 8.0(13) . . . . ?
Zn2 O6 C1 C2 -172.9(6) . . . . ?
O5 C1 C2 C3 -3.0(12) . . . . ?
O6 C1 C2 C3 177.9(6) . . . . ?
O5 C1 C2 C7 -179.2(7) . . . . ?
O6 C1 C2 C7 1.7(11) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -176.3(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -175.2(9) . . . . ?
C11 N1 C5 C4 3.7(12) . . . . ?
C14 N1 C5 C4 167.6(10) . . . . ?
C11 N1 C5 C6 -176.1(7) . . . . ?
C14 N1 C5 C6 -12.2(18) . . . . ?
C3 C4 C5 N1 -179.8(9) . . . . ?
C10 C4 C5 N1 -3.4(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 176.5(6) . . . . ?
N1 C5 C6 C7 179.8(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.1(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -173.0(8) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -179.6(8) . . . . ?
C5 C4 C10 C11 2.0(5) . . . . ?
C3 C4 C10 C11 177.7(6) . . . . ?
C5 C4 C10 C9 -178.3(6) . . . . ?
C3 C4 C10 C9 -2.6(12) . . . . ?
C5 N1 C11 C10 -2.4(12) . . . . ?
C14 N1 C11 C10 -167.5(9) . . . . ?
C5 N1 C11 C12 178.1(7) . . . . ?
C14 N1 C11 C12 13.0(16) . . . . ?
C9 C10 C11 N1 -179.6(9) . . . . ?
C4 C10 C11 N1 0.1(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 179.7(6) . . . . ?
N1 C11 C12 C13 179.5(11) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 172.9(8) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -179.8(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 177.1(10) . . . . ?
C25 N2 C18 C17 -10.7(10) . . . . ?
C33 N2 C18 C17 -165.7(9) . . . . ?
C25 N2 C18 C19 175.0(7) . . . . ?
C33 N2 C18 C19 19.9(16) . . . . ?
C16 C17 C18 N2 -174.9(9) . . . . ?
C26 C17 C18 N2 7.2(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -177.9(7) . . . . ?
N2 C18 C19 C20 173.9(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 179.8(7) . . . . ?
Zn1 O1 C21 O2 13.4(15) . . . . ?
Zn1 O1 C21 C22 -170.1(6) . . . . ?
Zn2 O2 C21 O1 0.9(15) . . . . ?
Zn2 O2 C21 C22 -175.8(6) . . . . ?
O1 C21 C22 C23 178.3(8) . . . . ?
O2 C21 C22 C23 -4.9(12) . . . . ?
O1 C21 C22 C27 -0.8(13) . . . . ?
O2 C21 C22 C27 175.9(7) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -179.1(9) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 -173.8(11) . . . . ?
C18 N2 C25 C24 -175.9(7) . . . . ?
C33 N2 C25 C24 -21.2(16) . . . . ?
C18 N2 C25 C26 9.8(10) . . . . ?
C33 N2 C25 C26 164.5(10) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 175.0(9) . . . . ?
C24 C25 C26 C17 179.7(7) . . . . ?
N2 C25 C26 C17 -5.2(8) . . . . ?
C18 C17 C26 C27 178.7(7) . . . . ?
C16 C17 C26 C27 1.3(13) . . . . ?
C18 C17 C26 C25 -1.0(6) . . . . ?
C16 C17 C26 C25 -178.4(6) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 -179.6(10) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 179.1(8) . . . . ?
Zn1 O3 C28 O4 -1.0(14) . . . . ?
Zn1 O3 C28 C8 -176.9(6) . . . 12_554 ?
Zn2 O4 C28 O3 13.4(13) . . . . ?
Zn2 O4 C28 C8 -170.5(6) . . . 12_554 ?
Zn2 O8 C29 O7 -9.8(13) 24_656 . . . ?
Zn2 O8 C29 C15 176.0(6) 24_656 . . . ?
Zn1 O7 C29 O8 -5.8(12) 24_656 . . . ?
Zn1 O7 C29 C15 168.4(6) 24_656 . . . ?
C16 C15 C29 O8 177.5(7) . . . . ?
C20 C15 C29 O8 -2.2(10) . . . . ?
C16 C15 C29 O7 3.1(10) . . . . ?
C20 C15 C29 O7 -176.7(6) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 167(6) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -177.2(10) . . . . ?
C18 N2 C33 C32 103.6(10) . . . . ?
C25 N2 C33 C32 -47.4(14) . . . . ?
C18 N2 C33 C34 -73.7(13) . . . . ?
C25 N2 C33 C34 135.3(10) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 177.4(9) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -167(6) 9 . . . ?
C5 N1 C14 C37 -105.2(14) . . . . ?
C11 N1 C14 C37 57.7(16) . . . . ?
C5 N1 C14 C40 78.2(15) . . . . ?
C11 N1 C14 C40 -119.0(11) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -176.5(14) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -175.9(12) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 175.5(13) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 176.9(12) . . . . ?

_refine_diff_density_max         0.482
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_DUT-49(Cu)_EtOH_150K
_database_code_depnum_ccdc_archive 'CCDC 2014968'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT602_DUT-49Cu_EtOH_150K  
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info  
RESPONSE: Lattice ethanol molecules are statistically disordered
in the pore system and cannot be modelled unambigiously

;
# end Validation Reply Form



_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cu)-EtOH-150K
_chemical_name_common            DUT-49(Cu)_EtOH_150K
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H20 Cu2 N2 O10'
_chemical_formula_sum            'C40 H20 Cu2 N2 O10'
_chemical_formula_weight         815.66

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 0.1490 1.8970 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   46.400(5)
_cell_length_b                   46.400(5)
_cell_length_c                   46.400(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     99897(35)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    199
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      21.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.325
_exptl_crystal_F_000             9888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.500
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.961
_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      150(2)
_diffrn_radiation_wavelength     0.895
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_source_type              'BESSY BL MX-14.3'
_diffrn_measurement_device_type  'MX-225 CCD'
_diffrn_measurement_method       'Δφ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            179982
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -53
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.781
_diffrn_reflns_theta_max         31.744
_diffrn_reflns_theta_full        31.744
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             28394
_reflns_number_gt                17589
_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_data_collection       MX-Cube
_computing_cell_refinement       'XDSAPP 2.0'
_computing_data_reduction        'XDSAPP 2.0'
_computing_structure_solution    'SHELXS-2018/3 (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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         28394
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.1966
_refine_ls_R_factor_gt           0.1487
_refine_ls_wR_factor_ref         0.4249
_refine_ls_wR_factor_gt          0.4063
_refine_ls_goodness_of_fit_ref   1.517
_refine_ls_restrained_S_all      1.518
_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_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 0.35022(2) -0.01206(2) -0.01463(2) 0.0629(3) Uani 1 1 d . . . . .
Cu2 Cu 0.29459(2) -0.01695(2) -0.01976(2) 0.0769(4) Uani 1 1 d . . . . .
O1 O 0.34328(11) -0.01559(13) 0.02665(11) 0.0770(15) Uani 1 1 d . . . . .
O2 O 0.29455(11) -0.01638(13) 0.02344(12) 0.0812(15) Uani 1 1 d . . . . .
O3 O 0.34991(12) -0.00969(13) -0.05628(13) 0.0825(16) Uani 1 1 d . . . . .
O4 O 0.30211(13) -0.01528(15) -0.06067(15) 0.0968(18) Uani 1 1 d . . . . .
O5 O 0.34212(11) 0.02899(11) -0.01186(13) 0.0783(15) Uani 1 1 d . . . . .
O6 O 0.29365(11) 0.02434(12) -0.01940(14) 0.0851(16) Uani 1 1 d . . . . .
O7 O 0.44599(12) -0.01765(13) 0.14880(11) 0.0828(15) Uani 1 1 d . . . . .
O8 O 0.44146(13) -0.01980(14) 0.19703(13) 0.0879(17) Uani 1 1 d . . . . .
O9 O 0.24807(13) -0.0219(2) -0.02366(19) 0.132(3) Uani 1 1 d . . . . .
O10 O 0.39619(10) -0.00809(15) -0.00985(16) 0.0996(19) Uani 1 1 d . . . . .
N1 N 0.30903(19) 0.15928(19) -0.0033(3) 0.129(4) Uani 1 1 d . . . . .
N2 N 0.31103(19) -0.0193(3) 0.1582(2) 0.143(4) Uani 1 1 d . . . . .
C1 C 0.3172(2) 0.0396(2) -0.0146(2) 0.089(3) Uani 1 1 d . U . . .
C2 C 0.31362(12) 0.07153(9) -0.01210(18) 0.093(3) Uani 1 1 d G U . . .
C3 C 0.33770(10) 0.08878(12) -0.00767(17) 0.095(3) Uani 1 1 d G U . . .
H3A H 0.356310 0.080301 -0.006605 0.114 Uiso 1 1 calc R U . . .
C4 C 0.33457(11) 0.11843(11) -0.00480(18) 0.097(3) Uani 1 1 d G U . . .
C5 C 0.30735(13) 0.13084(9) -0.00637(19) 0.115(3) Uani 1 1 d G U . . .
C6 C 0.28326(10) 0.11359(13) -0.0108(2) 0.124(4) Uani 1 1 d G U . . .
H6A H 0.264655 0.122073 -0.011865 0.148 Uiso 1 1 calc R U . . .
C7 C 0.28639(10) 0.08394(12) -0.0137(2) 0.111(3) Uani 1 1 d G U . . .
H7A H 0.269929 0.072152 -0.016696 0.134 Uiso 1 1 calc R U . . .
C8 C 0.39693(9) 0.17055(12) 0.00773(17) 0.095(3) Uani 1 1 d G U . . .
C9 C 0.38410(11) 0.14382(10) 0.00342(15) 0.081(2) Uani 1 1 d G U . . .
H9A H 0.395626 0.126899 0.002914 0.098 Uiso 1 1 calc R U . . .
C10 C 0.35443(11) 0.14184(10) -0.00013(17) 0.098(3) Uani 1 1 d G U . . .
C11 C 0.33757(9) 0.16659(13) 0.00061(19) 0.112(3) Uani 1 1 d G U . . .
C12 C 0.35039(12) 0.19332(11) 0.0049(2) 0.120(3) Uani 1 1 d G U . . .
H12A H 0.338866 0.210237 0.005428 0.144 Uiso 1 1 calc R U . . .
C13 C 0.38007(12) 0.19530(10) 0.00848(19) 0.116(3) Uani 1 1 d G U . . .
H13A H 0.388829 0.213568 0.011418 0.139 Uiso 1 1 calc R U . . .
C15 C 0.39922(9) -0.01943(17) 0.16932(12) 0.093(3) Uani 1 1 d G U . . .
C16 C 0.38613(10) -0.01918(16) 0.14237(10) 0.084(2) Uani 1 1 d G U . . .
H16A H 0.397601 -0.019038 0.125419 0.101 Uiso 1 1 calc R U . . .
C17 C 0.35625(10) -0.01912(17) 0.14024(9) 0.094(3) Uani 1 1 d G U . . .
C18 C 0.33946(8) -0.01933(19) 0.16505(12) 0.107(3) Uani 1 1 d G U . . .
C19 C 0.35255(11) -0.0196(2) 0.19199(10) 0.126(4) Uani 1 1 d G U . . .
H19A H 0.341071 -0.019717 0.208947 0.151 Uiso 1 1 calc R U . . .
C20 C 0.38243(12) -0.0196(2) 0.19413(9) 0.116(3) Uani 1 1 d G U . . .
H20A H 0.391373 -0.019806 0.212543 0.140 Uiso 1 1 calc R U . . .
C21 C 0.31751(18) -0.01661(19) 0.03696(18) 0.076(2) Uani 1 1 d . . . . .
C22 C 0.31435(11) -0.01728(17) 0.06898(9) 0.086(2) Uani 1 1 d G U . . .
C23 C 0.28716(9) -0.01782(18) 0.08153(12) 0.104(3) Uani 1 1 d G U . . .
H23A H 0.270429 -0.017656 0.069724 0.124 Uiso 1 1 calc R U . . .
C24 C 0.28444(9) -0.0186(2) 0.11135(12) 0.115(3) Uani 1 1 d G U . . .
H24A H 0.265850 -0.018952 0.119930 0.138 Uiso 1 1 calc R U . . .
C25 C 0.30891(12) -0.01882(19) 0.12862(9) 0.109(3) Uani 1 1 d G U . . .
C26 C 0.33611(10) -0.01829(18) 0.11607(11) 0.095(3) Uani 1 1 d G U . . .
C27 C 0.33883(9) -0.01752(17) 0.08625(11) 0.093(3) Uani 1 1 d G U . . .
H27A H 0.357415 -0.017152 0.077672 0.112 Uiso 1 1 calc R U . . .
C28 C 0.3273(2) -0.0114(2) -0.0709(2) 0.085(2) Uani 1 1 d . . . . .
C29 C 0.43095(19) -0.0189(2) 0.17324(18) 0.081(2) Uani 1 1 d . . . . .
C30 C 0.24260(18) -0.0160(2) 0.21816(19) 0.147(4) Uani 1 1 d G U . . .
C31 C 0.2480(2) 0.0073(2) 0.2002(2) 0.183(5) Uani 1 1 d G U . . .
H31A H 0.236604 0.024276 0.201670 0.220 Uiso 1 1 calc R U . . .
C32 C 0.2701(2) 0.0059(2) 0.1800(2) 0.178(5) Uani 1 1 d G U . . .
H32A H 0.273827 0.021859 0.167730 0.214 Uiso 1 1 calc R U . . .
C33 C 0.28682(19) -0.0189(3) 0.17784(19) 0.161(5) Uani 1 1 d G U . . .
C34 C 0.2814(2) -0.0422(2) 0.1958(2) 0.195(5) Uani 1 1 d G U . . .
H34A H 0.292818 -0.059146 0.194326 0.234 Uiso 1 1 calc R U . . .
C35 C 0.2593(2) -0.0408(2) 0.2160(2) 0.200(6) Uani 1 1 d G U . . .
H35A H 0.255596 -0.056730 0.228266 0.239 Uiso 1 1 calc R U . . .
C14 C 0.2887(2) 0.1837(3) -0.0065(3) 0.229(7) Uani 1 1 d G U . . .
C37 C 0.2731(3) 0.1867(3) -0.0320(3) 0.245(7) Uani 1 1 d G U . . .
H37A H 0.277989 0.175420 -0.048343 0.294 Uiso 1 1 calc R U . . .
C39 C 0.2506(2) 0.2064(3) -0.0335(2) 0.230(6) Uani 1 1 d G U . . .
H39A H 0.239950 0.208434 -0.050886 0.276 Uiso 1 1 calc R U . . .
C38 C 0.2435(2) 0.2229(2) -0.0096(3) 0.166(5) Uani 1 1 d DG U . . .
C36 C 0.2590(2) 0.2199(2) 0.0159(3) 0.212(6) Uani 1 1 d G U . . .
H36A H 0.254151 0.231200 0.032240 0.255 Uiso 1 1 calc R U . . .
C40 C 0.2816(2) 0.2003(3) 0.0174(3) 0.233(7) Uani 1 1 d G U . . .
H40A H 0.292189 0.198186 0.034783 0.280 Uiso 1 1 calc R U . . .


_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 O3 1.936(6) . ?
Cu1 O5 1.946(5) . ?
Cu1 O1 1.949(5) . ?
Cu1 O7 1.952(6) 18_655 ?
Cu1 O10 2.153(5) . ?
Cu1 Cu2 2.6022(12) . ?
Cu2 O6 1.916(6) . ?
Cu2 O4 1.931(7) . ?
Cu2 O8 1.969(6) 18_655 ?
Cu2 O2 2.005(6) . ?
Cu2 O9 2.178(6) . ?
O1 C21 1.289(9) . ?
O2 C21 1.237(9) . ?
O3 C28 1.252(10) . ?
O4 C28 1.276(11) . ?
O5 C1 1.262(10) . ?
O6 C1 1.323(11) . ?
O7 C29 1.333(9) . ?
O8 C29 1.208(10) . ?
N1 C5 1.329(10) . ?
N1 C11 1.379(10) . ?
N1 C14 1.483(10) . ?
N2 C18 1.357(10) . ?
N2 C25 1.375(11) . ?
N2 C33 1.447(10) . ?
C1 C2 1.495(10) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.440(7) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.504(11) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.484(10) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.460(6) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.493(9) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.52(11) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O3 Cu1 O5 90.5(2) . . ?
O3 Cu1 O1 169.9(2) . . ?
O5 Cu1 O1 89.2(2) . . ?
O3 Cu1 O7 89.2(2) . 18_655 ?
O5 Cu1 O7 170.2(2) . 18_655 ?
O1 Cu1 O7 89.5(2) . 18_655 ?
O3 Cu1 O10 96.1(2) . . ?
O5 Cu1 O10 95.8(2) . . ?
O1 Cu1 O10 94.0(2) . . ?
O7 Cu1 O10 94.0(2) 18_655 . ?
O3 Cu1 Cu2 84.62(16) . . ?
O5 Cu1 Cu2 84.25(15) . . ?
O1 Cu1 Cu2 85.34(15) . . ?
O7 Cu1 Cu2 85.97(16) 18_655 . ?
O10 Cu1 Cu2 179.3(2) . . ?
O6 Cu2 O4 88.4(3) . . ?
O6 Cu2 O8 169.9(2) . 18_655 ?
O4 Cu2 O8 90.2(3) . 18_655 ?
O6 Cu2 O2 88.7(3) . . ?
O4 Cu2 O2 169.2(2) . . ?
O8 Cu2 O2 90.8(3) 18_655 . ?
O6 Cu2 O9 94.8(3) . . ?
O4 Cu2 O9 95.8(3) . . ?
O8 Cu2 O9 95.3(3) 18_655 . ?
O2 Cu2 O9 94.8(3) . . ?
O6 Cu2 Cu1 86.25(16) . . ?
O4 Cu2 Cu1 84.68(18) . . ?
O8 Cu2 Cu1 83.66(17) 18_655 . ?
O2 Cu2 Cu1 84.73(15) . . ?
O9 Cu2 Cu1 178.8(3) . . ?
C21 O1 Cu1 121.4(5) . . ?
C21 O2 Cu2 120.4(5) . . ?
C28 O3 Cu1 123.0(6) . . ?
C28 O4 Cu2 122.6(6) . . ?
C1 O5 Cu1 123.5(6) . . ?
C1 O6 Cu2 121.2(5) . . ?
C29 O7 Cu1 120.4(5) . 24_656 ?
C29 O8 Cu2 125.2(6) . 24_656 ?
C5 N1 C11 108.3(6) . . ?
C5 N1 C14 135.3(10) . . ?
C11 N1 C14 115.9(9) . . ?
C18 N2 C25 107.7(7) . . ?
C18 N2 C33 127.3(9) . . ?
C25 N2 C33 125.0(9) . . ?
O5 C1 O6 124.4(8) . . ?
O5 C1 C2 118.8(8) . . ?
O6 C1 C2 116.8(7) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 119.4(5) . . ?
C7 C2 C1 120.5(5) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C10 106.1(4) . . ?
C3 C4 C10 133.9(4) . . ?
N1 C5 C6 129.4(6) . . ?
N1 C5 C4 110.6(6) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 119.9(5) . 6 ?
C13 C8 C28 120.1(5) . 6 ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 105.5(4) . . ?
C9 C10 C4 134.5(4) . . ?
N1 C11 C10 109.5(5) . . ?
N1 C11 C12 130.5(5) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 122.9(5) . . ?
C20 C15 C29 117.0(5) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C26 133.9(4) . . ?
C18 C17 C26 106.1(4) . . ?
N2 C18 C19 129.5(5) . . ?
N2 C18 C17 110.5(5) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O2 C21 O1 127.6(8) . . ?
O2 C21 C22 114.9(7) . . ?
O1 C21 C22 117.5(7) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 120.4(5) . . ?
C27 C22 C21 119.6(5) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
N2 C25 C26 110.7(5) . . ?
N2 C25 C24 129.3(5) . . ?
C26 C25 C24 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 C17 105.0(4) . . ?
C27 C26 C17 135.0(4) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O3 C28 O4 125.0(9) . . ?
O3 C28 C8 118.5(8) . 12_554 ?
O4 C28 C8 116.5(8) . 12_554 ?
O8 C29 O7 124.6(8) . . ?
O8 C29 C15 120.8(7) . . ?
O7 C29 C15 114.6(7) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 115(3) . 9 ?
C35 C30 C38 124(2) . 9 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 119.4(9) . . ?
C34 C33 N2 120.5(9) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 119.6(9) . . ?
C40 C14 N1 119.5(9) . . ?
C39 C37 C14 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C38 C39 C37 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C39 C38 C36 120.0 . . ?
C39 C38 C30 111.0(9) . 5 ?
C36 C38 C30 129.0(9) . 5 ?
C38 C36 C40 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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 O5 C1 O6 0.7(13) . . . . ?
Cu1 O5 C1 C2 -179.9(6) . . . . ?
Cu2 O6 C1 O5 4.8(13) . . . . ?
Cu2 O6 C1 C2 -174.5(6) . . . . ?
O5 C1 C2 C3 1.9(11) . . . . ?
O6 C1 C2 C3 -178.7(7) . . . . ?
O5 C1 C2 C7 -177.0(7) . . . . ?
O6 C1 C2 C7 2.4(11) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -178.9(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 179.9(9) . . . . ?
C11 N1 C5 C6 -180.0(7) . . . . ?
C14 N1 C5 C6 -9(2) . . . . ?
C11 N1 C5 C4 -0.4(11) . . . . ?
C14 N1 C5 C4 170.9(13) . . . . ?
C3 C4 C5 N1 -179.6(9) . . . . ?
C10 C4 C5 N1 0.4(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 -180.0(7) . . . . ?
N1 C5 C6 C7 179.5(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 178.9(8) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -179.6(7) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -179.8(9) . . . . ?
C5 C4 C10 C11 -0.3(5) . . . . ?
C3 C4 C10 C11 179.8(6) . . . . ?
C5 C4 C10 C9 179.6(6) . . . . ?
C3 C4 C10 C9 -0.4(12) . . . . ?
C5 N1 C11 C10 0.2(11) . . . . ?
C14 N1 C11 C10 -173.0(9) . . . . ?
C5 N1 C11 C12 -179.6(7) . . . . ?
C14 N1 C11 C12 7.2(15) . . . . ?
C9 C10 C11 N1 -179.8(9) . . . . ?
C4 C10 C11 N1 0.0(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 179.9(7) . . . . ?
N1 C11 C12 C13 179.8(11) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 179.6(7) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -178.7(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 178.5(9) . . . . ?
C25 N2 C18 C19 179.6(7) . . . . ?
C33 N2 C18 C19 1.6(19) . . . . ?
C25 N2 C18 C17 -0.6(12) . . . . ?
C33 N2 C18 C17 -178.6(11) . . . . ?
C16 C17 C18 N2 -179.8(9) . . . . ?
C26 C17 C18 N2 1.3(9) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -178.9(6) . . . . ?
N2 C18 C19 C20 179.8(11) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 178.8(7) . . . . ?
Cu2 O2 C21 O1 4.2(13) . . . . ?
Cu2 O2 C21 C22 -177.7(5) . . . . ?
Cu1 O1 C21 O2 2.1(13) . . . . ?
Cu1 O1 C21 C22 -175.9(5) . . . . ?
O2 C21 C22 C23 0.5(10) . . . . ?
O1 C21 C22 C23 178.7(6) . . . . ?
O2 C21 C22 C27 -179.8(6) . . . . ?
O1 C21 C22 C27 -1.6(10) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 179.7(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C18 N2 C25 C26 -0.4(12) . . . . ?
C33 N2 C25 C26 177.6(11) . . . . ?
C18 N2 C25 C24 -179.9(7) . . . . ?
C33 N2 C25 C24 -1.9(18) . . . . ?
C23 C24 C25 N2 179.4(10) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
N2 C25 C26 C27 -179.5(9) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C17 1.2(8) . . . . ?
C24 C25 C26 C17 -179.3(6) . . . . ?
C16 C17 C26 C25 179.9(6) . . . . ?
C18 C17 C26 C25 -1.5(5) . . . . ?
C16 C17 C26 C27 0.8(12) . . . . ?
C18 C17 C26 C27 179.4(6) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 179.0(9) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 -179.7(7) . . . . ?
Cu1 O3 C28 O4 -1.2(13) . . . . ?
Cu1 O3 C28 C8 176.9(5) . . . 12_554 ?
Cu2 O4 C28 O3 3.8(13) . . . . ?
Cu2 O4 C28 C8 -174.3(5) . . . 12_554 ?
Cu2 O8 C29 O7 -0.2(13) 24_656 . . . ?
Cu2 O8 C29 C15 179.2(6) 24_656 . . . ?
Cu1 O7 C29 O8 -4.0(12) 24_656 . . . ?
Cu1 O7 C29 C15 176.6(5) 24_656 . . . ?
C16 C15 C29 O8 -178.3(7) . . . . ?
C20 C15 C29 O8 2.9(11) . . . . ?
C16 C15 C29 O7 1.1(11) . . . . ?
C20 C15 C29 O7 -177.6(6) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 167(5) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -175.7(11) . . . . ?
C18 N2 C33 C32 109.2(14) . . . . ?
C25 N2 C33 C32 -68.5(15) . . . . ?
C18 N2 C33 C34 -66.5(16) . . . . ?
C25 N2 C33 C34 115.8(12) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 175.6(11) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -165(6) 9 . . . ?
C5 N1 C14 C37 -52.7(19) . . . . ?
C11 N1 C14 C37 118.1(11) . . . . ?
C5 N1 C14 C40 116.2(15) . . . . ?
C11 N1 C14 C40 -73.0(14) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 168.9(14) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -179.6(11) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 179.6(13) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 -168.9(13) . . . . ?

_refine_diff_density_max         0.905
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.177

####################################################################### 
# 
# 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_DUT49Co_100K
_database_code_depnum_ccdc_archive 'CCDC 2014974'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Co)-NMP-100K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Co2 N2 O10'
_chemical_formula_weight         806.44

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'
Co Co 0.3030 1.4690 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.680(5)
_cell_length_b                   45.680(5)
_cell_length_c                   45.680(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     95319(33)
_cell_formula_units_Z            24
_cell_measurement_temperature    100
_cell_measurement_reflns_used    421
_cell_measurement_theta_min      2.6
_cell_measurement_theta_max      22.3

_exptl_crystal_description       cube
_exptl_crystal_colour            violett
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.337
_exptl_crystal_F_000             9792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.414
_shelx_estimated_absorpt_T_min   0.968
_shelx_estimated_absorpt_T_max   0.968
_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      100
_diffrn_radiation_wavelength     0.895
_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            152395
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         0.794
_diffrn_reflns_theta_max         31.773
_diffrn_reflns_theta_full        31.773
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.945
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.945
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.945
_reflns_number_total             26115
_reflns_number_gt                13640
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         26115
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.1885
_refine_ls_R_factor_gt           0.1361
_refine_ls_wR_factor_ref         0.3992
_refine_ls_wR_factor_gt          0.3609
_refine_ls_goodness_of_fit_ref   1.326
_refine_ls_restrained_S_all      1.328
_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_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
MN1 Co 0.35395(2) -0.02279(2) -0.03075(2) 0.1055(4) Uani 1 1 d . . . . .
MN2 Co 0.29319(2) -0.03311(3) -0.04246(3) 0.1181(4) Uani 1 1 d . . . . .
O1 O 0.34046(14) -0.03164(13) 0.01016(13) 0.1299(17) Uani 1 1 d . . . . .
O2 O 0.29182(16) -0.03602(18) 0.00143(18) 0.165(3) Uani 1 1 d . . . . .
O3 O 0.35311(17) -0.01574(13) -0.07423(15) 0.1406(19) Uani 1 1 d . . . . .
O4 O 0.30556(19) -0.02840(15) -0.08427(15) 0.149(2) Uani 1 1 d . . . . .
O5 O 0.33883(15) 0.01872(14) -0.02485(13) 0.1337(18) Uani 1 1 d . . . . .
O6 O 0.29081(16) 0.00984(17) -0.03946(15) 0.144(2) Uani 1 1 d . . . . .
O7 O 0.43390(13) -0.03850(14) 0.14075(17) 0.1376(19) Uani 1 1 d . . . . .
O8 O 0.42622(14) -0.04279(15) 0.18873(19) 0.148(2) Uani 1 1 d . . . . .
O9 O 0.25099(16) -0.0432(2) -0.0496(2) 0.217(4) Uani 1 1 d . . . . .
O10 O 0.39552(16) -0.0127(2) -0.0206(2) 0.191(3) Uani 1 1 d . . . . .
N1 N 0.29240(16) 0.14635(19) -0.0115(3) 0.169(4) Uani 1 1 d . . . . .
N2 N 0.29692(18) -0.0455(2) 0.13965(19) 0.162(3) Uani 1 1 d . . . . .
C1 C 0.3117(3) 0.0273(3) -0.0300(2) 0.141(3) Uani 1 1 d . U . . .
C2 C 0.30498(15) 0.05820(10) -0.02693(16) 0.136(3) Uani 1 1 d G U . . .
C3 C 0.32679(11) 0.07697(14) -0.01704(15) 0.130(2) Uani 1 1 d G U . . .
H3A H 0.345927 0.069683 -0.013420 0.156 Uiso 1 1 calc R U . . .
C4 C 0.32060(12) 0.10641(13) -0.01245(17) 0.136(3) Uani 1 1 d G U . . .
C5 C 0.29260(14) 0.11707(11) -0.01775(19) 0.149(3) Uani 1 1 d G U . . .
C6 C 0.27079(11) 0.09830(14) -0.0276(2) 0.171(4) Uani 1 1 d G U . . .
H6A H 0.251648 0.105592 -0.031265 0.205 Uiso 1 1 calc R U . . .
C7 C 0.27698(13) 0.06887(13) -0.03223(18) 0.155(3) Uani 1 1 d G U . . .
H7A H 0.262068 0.056035 -0.038990 0.186 Uiso 1 1 calc R U . . .
C8 C 0.37675(11) 0.16431(16) 0.01210(18) 0.144(3) Uani 1 1 d G U . . .
C9 C 0.36754(13) 0.13659(14) 0.00357(17) 0.145(3) Uani 1 1 d G U . . .
H9A H 0.381195 0.120938 0.002609 0.174 Uiso 1 1 calc R U . . .
C10 C 0.33835(14) 0.13178(11) -0.00356(17) 0.142(3) Uani 1 1 d G U . . .
C11 C 0.31837(11) 0.15469(14) -0.00215(19) 0.150(3) Uani 1 1 d G U . . .
C12 C 0.32758(14) 0.18241(12) 0.0064(2) 0.168(3) Uani 1 1 d G U . . .
H12A H 0.313918 0.198060 0.007346 0.201 Uiso 1 1 calc R U . . .
C13 C 0.35676(15) 0.18722(12) 0.0135(2) 0.171(4) Uani 1 1 d G U . . .
H13A H 0.363056 0.206163 0.019344 0.205 Uiso 1 1 calc R U . . .
C15 C 0.38533(11) -0.04327(17) 0.15840(15) 0.137(3) Uani 1 1 d G U . . .
C16 C 0.37429(13) -0.04141(16) 0.13011(13) 0.134(3) Uani 1 1 d G U . . .
H16A H 0.387288 -0.039825 0.113957 0.161 Uiso 1 1 calc R U . . .
C17 C 0.34422(13) -0.04186(18) 0.12545(11) 0.143(3) Uani 1 1 d G U . . .
C18 C 0.32520(10) -0.0442(2) 0.14909(14) 0.159(3) Uani 1 1 d G U . . .
C19 C 0.33624(14) -0.0460(2) 0.17738(12) 0.168(4) Uani 1 1 d G U . . .
H19A H 0.323236 -0.047618 0.193538 0.201 Uiso 1 1 calc R U . . .
C20 C 0.36631(15) -0.04559(19) 0.18204(11) 0.163(3) Uani 1 1 d G U . . .
H20A H 0.373853 -0.046863 0.201378 0.195 Uiso 1 1 calc R U . . .
C21 C 0.3146(2) -0.0340(2) 0.0199(2) 0.133(3) Uani 1 1 d . . . . .
C22 C 0.30827(14) -0.0369(2) 0.05029(11) 0.152(3) Uani 1 1 d G U . . .
C23 C 0.27961(12) -0.0369(2) 0.06052(13) 0.174(4) Uani 1 1 d G U . . .
H23A H 0.263769 -0.035911 0.047089 0.209 Uiso 1 1 calc R U . . .
C24 C 0.27414(10) -0.0384(2) 0.09042(15) 0.182(4) Uani 1 1 d G U . . .
H24A H 0.254554 -0.038411 0.097417 0.219 Uiso 1 1 calc R U . . .
C25 C 0.29732(13) -0.0398(2) 0.11008(11) 0.165(4) Uani 1 1 d G U . . .
C26 C 0.32598(11) -0.0398(2) 0.09984(13) 0.151(3) Uani 1 1 d G U . . .
C27 C 0.33145(10) -0.03833(19) 0.06994(14) 0.142(3) Uani 1 1 d G U . . .
H27A H 0.351033 -0.038305 0.062947 0.171 Uiso 1 1 calc R U . . .
C28 C 0.3316(3) -0.0194(2) -0.0925(3) 0.138(3) Uani 1 1 d . . . . .
C29 C 0.4170(3) -0.0423(2) 0.1629(3) 0.141(3) Uani 1 1 d . . . . .
C30 C 0.22529(16) -0.0361(2) 0.19678(18) 0.186(4) Uani 1 1 d G U . . .
C31 C 0.23128(18) -0.0143(2) 0.1764(2) 0.203(4) Uani 1 1 d G U . . .
H31A H 0.219291 0.002713 0.175543 0.243 Uiso 1 1 calc R U . . .
C32 C 0.25480(19) -0.0173(2) 0.15736(19) 0.211(5) Uani 1 1 d G U . . .
H32A H 0.258897 -0.002367 0.143456 0.253 Uiso 1 1 calc R U . . .
C33 C 0.27234(16) -0.0421(2) 0.15865(18) 0.184(4) Uani 1 1 d G U . . .
C34 C 0.26635(18) -0.0639(2) 0.1790(2) 0.209(4) Uani 1 1 d G U . . .
H34A H 0.278341 -0.080897 0.179886 0.250 Uiso 1 1 calc R U . . .
C35 C 0.24283(19) -0.0609(2) 0.19807(19) 0.202(4) Uani 1 1 d G U . . .
H35A H 0.238735 -0.075818 0.211974 0.243 Uiso 1 1 calc R U . . .
C14 C 0.2679(2) 0.1655(2) -0.0218(4) 0.264(6) Uani 1 1 d G U . . .
C37 C 0.2697(3) 0.1871(3) -0.0433(3) 0.313(7) Uani 1 1 d G U . . .
H37A H 0.285749 0.187295 -0.056446 0.375 Uiso 1 1 calc R U . . .
C39 C 0.2479(3) 0.2082(3) -0.0454(3) 0.310(7) Uani 1 1 d G U . . .
H39A H 0.249148 0.222950 -0.060069 0.372 Uiso 1 1 calc R U . . .
C38 C 0.2244(2) 0.2079(3) -0.0261(3) 0.298(7) Uani 1 1 d DG U . . .
C36 C 0.2226(2) 0.1864(3) -0.0047(3) 0.312(7) Uani 1 1 d G U . . .
H36A H 0.206493 0.186127 0.008465 0.374 Uiso 1 1 calc R U . . .
C40 C 0.2443(3) 0.1652(3) -0.0026(3) 0.300(7) Uani 1 1 d G U . . .
H40A H 0.243094 0.150472 0.012088 0.360 Uiso 1 1 calc R U . . .


_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
MN1 O10 2.008(7) . ?
MN1 O3 2.012(7) . ?
MN1 O7 2.024(6) 18_655 ?
MN1 O1 2.009(6) . ?
MN1 O5 2.036(6) . ?
MN1 MN2 2.8655(14) . ?
MN2 O6 1.970(8) . ?
MN2 O2 2.010(8) . ?
MN2 O4 2.003(7) . ?
MN2 O9 2.009(7) . ?
MN2 O8 2.033(7) 18_655 ?
O1 C21 1.268(10) . ?
O2 C21 1.343(11) . ?
O3 C28 1.300(12) . ?
O4 C28 1.314(12) . ?
O5 C1 1.321(13) . ?
O6 C1 1.319(13) . ?
O7 C29 1.283(12) . ?
O8 C29 1.254(11) . ?
N1 C11 1.317(10) . ?
N1 C5 1.368(10) . ?
N1 C14 1.499(11) . ?
N2 C18 1.363(10) . ?
N2 C25 1.375(10) . ?
N2 C33 1.427(9) . ?
C1 C2 1.449(12) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.472(7) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.456(13) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.462(13) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.440(7) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.424(11) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.56(9) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O10 MN1 O3 102.0(4) . . ?
O10 MN1 O7 98.7(4) . 18_655 ?
O3 MN1 O7 89.2(3) . 18_655 ?
O10 MN1 O1 97.0(3) . . ?
O3 MN1 O1 160.8(3) . . ?
O7 MN1 O1 90.1(3) 18_655 . ?
O10 MN1 O5 94.4(3) . . ?
O3 MN1 O5 88.6(2) . . ?
O7 MN1 O5 166.9(3) 18_655 . ?
O1 MN1 O5 87.7(2) . . ?
O10 MN1 MN2 175.3(3) . . ?
O3 MN1 MN2 79.8(2) . . ?
O7 MN1 MN2 85.6(2) 18_655 . ?
O1 MN1 MN2 81.00(19) . . ?
O5 MN1 MN2 81.3(2) . . ?
O6 MN2 O2 89.7(3) . . ?
O6 MN2 O4 88.6(3) . . ?
O2 MN2 O4 165.2(3) . . ?
O6 MN2 O9 100.8(4) . . ?
O2 MN2 O9 96.8(4) . . ?
O4 MN2 O9 98.0(4) . . ?
O6 MN2 O8 158.9(3) . 18_655 ?
O2 MN2 O8 87.7(3) . 18_655 ?
O4 MN2 O8 88.6(3) . 18_655 ?
O9 MN2 O8 100.3(4) . 18_655 ?
O6 MN2 MN1 82.9(2) . . ?
O2 MN2 MN1 81.7(2) . . ?
O4 MN2 MN1 83.5(2) . . ?
O9 MN2 MN1 176.0(3) . . ?
O8 MN2 MN1 76.0(2) 18_655 . ?
C21 O1 MN1 129.0(6) . . ?
C21 O2 MN2 126.7(6) . . ?
C28 O3 MN1 128.9(7) . . ?
C28 O4 MN2 124.2(7) . . ?
C1 O5 MN1 125.0(7) . . ?
C1 O6 MN2 125.9(7) . . ?
C29 O7 MN1 121.1(7) . 24_656 ?
C29 O8 MN2 133.6(8) . 24_656 ?
C11 N1 C5 110.2(6) . . ?
C11 N1 C14 127.3(9) . . ?
C5 N1 C14 120.7(10) . . ?
C18 N2 C25 106.9(7) . . ?
C18 N2 C33 123.2(8) . . ?
C25 N2 C33 126.0(8) . . ?
O6 C1 O5 123.8(10) . . ?
O6 C1 C2 117.9(10) . . ?
O5 C1 C2 118.2(11) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 118.6(7) . . ?
C7 C2 C1 121.3(7) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C10 133.7(5) . . ?
C5 C4 C10 106.2(5) . . ?
N1 C5 C6 131.8(5) . . ?
N1 C5 C4 108.2(5) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 118.2(7) . 6 ?
C13 C8 C28 121.8(7) . 6 ?
C10 C9 C8 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 C4 135.9(4) . . ?
C11 C10 C4 104.1(5) . . ?
N1 C11 C12 128.8(5) . . ?
N1 C11 C10 111.0(5) . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 119.1(7) . . ?
C20 C15 C29 120.8(7) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C26 105.9(5) . . ?
C16 C17 C26 134.1(5) . . ?
N2 C18 C19 129.5(6) . . ?
N2 C18 C17 110.5(6) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O2 C21 O1 120.5(9) . . ?
O2 C21 C22 116.7(8) . . ?
O1 C21 C22 122.6(9) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 121.3(6) . . ?
C27 C22 C21 118.7(6) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C25 C24 C23 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
N2 C25 C24 129.3(5) . . ?
N2 C25 C26 110.1(5) . . ?
C24 C25 C26 120.0 . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 134.2(5) . . ?
C25 C26 C17 105.8(5) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O4 C28 O3 122.7(11) . . ?
O4 C28 C8 117.6(9) . 12_554 ?
O3 C28 C8 119.6(10) . 12_554 ?
O7 C29 O8 122.8(11) . . ?
O7 C29 C15 119.3(9) . . ?
O8 C29 C15 117.6(11) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 116(3) . 9 ?
C35 C30 C38 119.8(18) . 9 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 121.0(8) . . ?
C34 C33 N2 119.0(8) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 126.3(8) . . ?
C40 C14 N1 111.8(9) . . ?
C39 C37 C14 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C37 C39 C38 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C36 C38 C39 120.0 . . ?
C36 C38 C30 121.2(9) . 5 ?
C39 C38 C30 115.8(9) . 5 ?
C38 C36 C40 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
MN2 O6 C1 O5 9.8(13) . . . . ?
MN2 O6 C1 C2 -174.7(5) . . . . ?
MN1 O5 C1 O6 0.4(12) . . . . ?
MN1 O5 C1 C2 -175.1(5) . . . . ?
O6 C1 C2 C3 -179.8(7) . . . . ?
O5 C1 C2 C3 -4.0(10) . . . . ?
O6 C1 C2 C7 3.6(11) . . . . ?
O5 C1 C2 C7 179.4(6) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -176.7(7) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -177.0(9) . . . . ?
C11 N1 C5 C6 178.8(7) . . . . ?
C14 N1 C5 C6 -15.4(15) . . . . ?
C11 N1 C5 C4 -1.0(11) . . . . ?
C14 N1 C5 C4 164.8(9) . . . . ?
C3 C4 C5 N1 179.8(8) . . . . ?
C10 C4 C5 N1 -2.5(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 177.7(6) . . . . ?
N1 C5 C6 C7 -179.8(10) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.6(7) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -180.0(8) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -178.0(9) . . . . ?
C3 C4 C10 C9 0.2(12) . . . . ?
C5 C4 C10 C9 -177.0(6) . . . . ?
C3 C4 C10 C11 -178.0(6) . . . . ?
C5 C4 C10 C11 4.7(5) . . . . ?
C5 N1 C11 C12 179.7(7) . . . . ?
C14 N1 C11 C12 15.2(17) . . . . ?
C5 N1 C11 C10 4.3(11) . . . . ?
C14 N1 C11 C10 -160.3(11) . . . . ?
C9 C10 C11 N1 175.9(9) . . . . ?
C4 C10 C11 N1 -5.5(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 178.6(6) . . . . ?
N1 C11 C12 C13 -175.1(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 179.9(8) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -179.0(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 178.6(9) . . . . ?
C25 N2 C18 C19 174.6(7) . . . . ?
C33 N2 C18 C19 15.6(15) . . . . ?
C25 N2 C18 C17 -8.3(10) . . . . ?
C33 N2 C18 C17 -167.3(9) . . . . ?
C16 C17 C18 N2 -177.4(8) . . . . ?
C26 C17 C18 N2 3.6(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -178.9(7) . . . . ?
N2 C18 C19 C20 176.9(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 179.0(8) . . . . ?
MN2 O2 C21 O1 -4.6(14) . . . . ?
MN2 O2 C21 C22 -179.7(6) . . . . ?
MN1 O1 C21 O2 12.9(13) . . . . ?
MN1 O1 C21 C22 -172.2(6) . . . . ?
O2 C21 C22 C23 -10.4(12) . . . . ?
O1 C21 C22 C23 174.5(7) . . . . ?
O2 C21 C22 C27 172.6(7) . . . . ?
O1 C21 C22 C27 -2.4(12) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -177.0(9) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C18 N2 C25 C24 -179.4(7) . . . . ?
C33 N2 C25 C24 -21.1(16) . . . . ?
C18 N2 C25 C26 9.9(10) . . . . ?
C33 N2 C25 C26 168.1(10) . . . . ?
C23 C24 C25 N2 -170.0(11) . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
N2 C25 C26 C27 171.8(9) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C17 -7.6(8) . . . . ?
C24 C25 C26 C17 -179.3(7) . . . . ?
C18 C17 C26 C27 -176.8(7) . . . . ?
C16 C17 C26 C27 4.5(13) . . . . ?
C18 C17 C26 C25 2.4(6) . . . . ?
C16 C17 C26 C25 -176.3(6) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 179.1(10) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 177.0(8) . . . . ?
MN2 O4 C28 O3 8.1(13) . . . . ?
MN2 O4 C28 C8 -169.4(6) . . . 12_554 ?
MN1 O3 C28 O4 1.0(14) . . . . ?
MN1 O3 C28 C8 178.4(6) . . . 12_554 ?
MN1 O7 C29 O8 -3.4(13) 24_656 . . . ?
MN1 O7 C29 C15 170.6(6) 24_656 . . . ?
MN2 O8 C29 O7 -6.9(16) 24_656 . . . ?
MN2 O8 C29 C15 179.0(6) 24_656 . . . ?
C16 C15 C29 O7 2.9(11) . . . . ?
C20 C15 C29 O7 -176.1(7) . . . . ?
C16 C15 C29 O8 177.1(7) . . . . ?
C20 C15 C29 O8 -1.9(11) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 156(6) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -178.9(9) . . . . ?
C18 N2 C33 C32 109.7(10) . . . . ?
C25 N2 C33 C32 -45.1(14) . . . . ?
C18 N2 C33 C34 -69.2(13) . . . . ?
C25 N2 C33 C34 135.9(10) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 178.9(9) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -155(7) 9 . . . ?
C11 N1 C14 C37 52.7(19) . . . . ?
C5 N1 C14 C37 -110.4(12) . . . . ?
C11 N1 C14 C40 -111.4(13) . . . . ?
C5 N1 C14 C40 85.5(13) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -162.9(15) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -160.8(14) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 159.7(14) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 165.2(13) . . . . ?

_refine_diff_density_max         0.541
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.079



####################################################################### 
# 
# 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_DUT49Mn_100K
_database_code_depnum_ccdc_archive 'CCDC 2014971'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Mn)-NMP-100K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Mn2 N2 O10'
_chemical_formula_weight         798.46

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'
Mn Mn 0.3580 1.1120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.800(5)
_cell_length_b                   45.800(5)
_cell_length_c                   45.800(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     96072(33)
_cell_formula_units_Z            24
_cell_measurement_temperature    100
_cell_measurement_reflns_used    375
_cell_measurement_theta_min      2.8
_cell_measurement_theta_max      23.8

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.331
_exptl_crystal_F_000             9696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.320
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.975
_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      100
_diffrn_radiation_wavelength     0.895
_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            138037
_diffrn_reflns_av_unetI/netI     0.0784
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         0.792
_diffrn_reflns_theta_max         31.729
_diffrn_reflns_theta_full        31.729
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measured_fraction_theta_full 0.942
_diffrn_reflns_Laue_measured_fraction_max 0.942
_diffrn_reflns_Laue_measured_fraction_full 0.942
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_point_group_measured_fraction_full 0.942
_reflns_number_total             26163
_reflns_number_gt                11252
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         26163
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.2090
_refine_ls_R_factor_gt           0.1344
_refine_ls_wR_factor_ref         0.3990
_refine_ls_wR_factor_gt          0.3493
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_restrained_S_all      1.179
_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_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
Mn1 Mn 0.35587(2) -0.02347(3) -0.03215(3) 0.1149(4) Uani 1 1 d . . . . .
Mn2 Mn 0.29124(3) -0.03584(3) -0.04593(3) 0.1318(5) Uani 1 1 d . . . . .
O1 O 0.33918(17) -0.03361(13) 0.00796(13) 0.152(2) Uani 1 1 d . . . . .
O2 O 0.28943(16) -0.03912(16) -0.0025(2) 0.181(3) Uani 1 1 d . . . . .
O3 O 0.35430(18) -0.01679(13) -0.07813(15) 0.155(2) Uani 1 1 d . . . . .
O4 O 0.3066(2) -0.02891(16) -0.08728(15) 0.167(3) Uani 1 1 d . . . . .
O5 O 0.33723(19) 0.01895(15) -0.02681(15) 0.170(2) Uani 1 1 d . . . . .
O6 O 0.28846(17) 0.00763(19) -0.04146(17) 0.177(3) Uani 1 1 d . . . . .
O7 O 0.43160(13) -0.04046(15) 0.13942(17) 0.149(2) Uani 1 1 d . . . . .
O8 O 0.42350(14) -0.04600(15) 0.1883(2) 0.165(2) Uani 1 1 d . . . . .
O9 O 0.24823(19) -0.0478(3) -0.0554(3) 0.296(6) Uani 1 1 d . . . . .
O10 O 0.40023(18) -0.0146(2) -0.0223(2) 0.227(4) Uani 1 1 d . . . . .
N1 N 0.28934(18) 0.1440(2) -0.0119(3) 0.189(4) Uani 1 1 d . . . . .
N2 N 0.29489(16) -0.0491(2) 0.13790(16) 0.172(3) Uani 1 1 d . . . . .
C1 C 0.3076(3) 0.0246(3) -0.0336(2) 0.157(3) Uani 1 1 d . U . . .
C2 C 0.30279(15) 0.05618(11) -0.02789(16) 0.154(3) Uani 1 1 d G U . . .
C3 C 0.32399(12) 0.07491(15) -0.01691(15) 0.146(3) Uani 1 1 d G U . . .
H3A H 0.342867 0.067648 -0.012305 0.176 Uiso 1 1 calc R U . . .
C4 C 0.31758(12) 0.10427(14) -0.01268(16) 0.150(3) Uani 1 1 d G U . . .
C5 C 0.28997(14) 0.11490(11) -0.01942(18) 0.166(3) Uani 1 1 d G U . . .
C6 C 0.26876(11) 0.09617(15) -0.03039(18) 0.179(4) Uani 1 1 d G U . . .
H6A H 0.249886 0.103436 -0.035002 0.215 Uiso 1 1 calc R U . . .
C7 C 0.27517(13) 0.06681(14) -0.03463(17) 0.161(3) Uani 1 1 d G U . . .
H7A H 0.260675 0.054008 -0.042130 0.194 Uiso 1 1 calc R U . . .
C8 C 0.37323(12) 0.16222(16) 0.01297(16) 0.159(3) Uani 1 1 d G U . . .
C9 C 0.36425(13) 0.13454(13) 0.00435(15) 0.138(3) Uani 1 1 d G U . . .
H9A H 0.377940 0.118975 0.003571 0.165 Uiso 1 1 calc R U . . .
C10 C 0.33525(14) 0.12964(12) -0.00312(16) 0.143(3) Uani 1 1 d G U . . .
C11 C 0.31523(11) 0.15242(15) -0.00198(18) 0.174(3) Uani 1 1 d G U . . .
C12 C 0.32421(15) 0.18010(13) 0.00664(19) 0.185(4) Uani 1 1 d G U . . .
H12A H 0.310521 0.195665 0.007423 0.223 Uiso 1 1 calc R U . . .
C13 C 0.35321(16) 0.18500(12) 0.01412(18) 0.165(3) Uani 1 1 d G U . . .
H13A H 0.359347 0.203919 0.020005 0.198 Uiso 1 1 calc R U . . .
C15 C 0.38261(10) -0.04544(17) 0.15728(15) 0.149(3) Uani 1 1 d G U . . .
C16 C 0.37240(12) -0.04444(16) 0.12871(13) 0.146(3) Uani 1 1 d G U . . .
H16A H 0.385818 -0.043121 0.112946 0.176 Uiso 1 1 calc R U . . .
C17 C 0.34257(13) -0.04538(18) 0.12321(11) 0.160(3) Uani 1 1 d G U . . .
C18 C 0.32294(10) -0.04731(19) 0.14628(15) 0.157(3) Uani 1 1 d G U . . .
C19 C 0.33315(13) -0.04830(19) 0.17484(13) 0.186(4) Uani 1 1 d G U . . .
H19A H 0.319731 -0.049624 0.190609 0.223 Uiso 1 1 calc R U . . .
C20 C 0.36298(14) -0.04737(18) 0.18034(12) 0.179(4) Uani 1 1 d G U . . .
H20A H 0.369952 -0.048049 0.199866 0.215 Uiso 1 1 calc R U . . .
C21 C 0.3115(3) -0.0358(2) 0.0166(3) 0.159(4) Uani 1 1 d . . . . .
C22 C 0.30665(13) -0.03914(17) 0.04831(10) 0.151(3) Uani 1 1 d G U . . .
C23 C 0.27803(11) -0.04015(18) 0.05836(13) 0.162(3) Uani 1 1 d G U . . .
H23A H 0.262273 -0.039436 0.044893 0.194 Uiso 1 1 calc R U . . .
C24 C 0.27247(10) -0.04220(19) 0.08813(14) 0.176(4) Uani 1 1 d G U . . .
H24A H 0.252907 -0.042896 0.094999 0.212 Uiso 1 1 calc R U . . .
C25 C 0.29552(13) -0.0432(2) 0.10784(10) 0.168(3) Uani 1 1 d G U . . .
C26 C 0.32414(11) -0.04224(18) 0.09779(12) 0.157(3) Uani 1 1 d G U . . .
C27 C 0.32970(10) -0.04018(16) 0.06802(13) 0.136(3) Uani 1 1 d G U . . .
H27A H 0.349261 -0.039489 0.061152 0.163 Uiso 1 1 calc R U . . .
C28 C 0.3303(3) -0.0203(2) -0.0943(3) 0.152(4) Uani 1 1 d . . . . .
C29 C 0.4153(3) -0.0439(2) 0.1607(3) 0.160(4) Uani 1 1 d . . . . .
C30 C 0.22521(17) -0.0362(2) 0.19617(17) 0.219(5) Uani 1 1 d G U . . .
C31 C 0.2314(2) -0.0144(2) 0.1760(2) 0.253(5) Uani 1 1 d G U . . .
H31A H 0.220405 0.003203 0.176068 0.303 Uiso 1 1 calc R U . . .
C32 C 0.2535(2) -0.0184(2) 0.15563(18) 0.241(5) Uani 1 1 d G U . . .
H32A H 0.257729 -0.003480 0.141825 0.289 Uiso 1 1 calc R U . . .
C33 C 0.26955(16) -0.0442(2) 0.15549(16) 0.218(5) Uani 1 1 d G U . . .
C34 C 0.26341(18) -0.0660(2) 0.1757(2) 0.224(5) Uani 1 1 d G U . . .
H34A H 0.274363 -0.083571 0.175585 0.269 Uiso 1 1 calc R U . . .
C35 C 0.24124(19) -0.0620(2) 0.19602(17) 0.222(5) Uani 1 1 d G U . . .
H35A H 0.237039 -0.076888 0.209828 0.267 Uiso 1 1 calc R U . . .
C14 C 0.2677(2) 0.1670(2) -0.0199(3) 0.251(6) Uani 1 1 d G U . . .
C37 C 0.27010(19) 0.1884(2) -0.0412(3) 0.289(6) Uani 1 1 d G U . . .
H37A H 0.287321 0.189701 -0.052710 0.347 Uiso 1 1 calc R U . . .
C39 C 0.2473(2) 0.2080(2) -0.0458(3) 0.288(6) Uani 1 1 d G U . . .
H39A H 0.249018 0.222632 -0.060371 0.346 Uiso 1 1 calc R U . . .
C38 C 0.2221(2) 0.2061(2) -0.0290(3) 0.278(6) Uani 1 1 d DG U . . .
C36 C 0.2197(2) 0.1847(3) -0.0076(3) 0.299(6) Uani 1 1 d G U . . .
H36A H 0.202484 0.183460 0.003903 0.359 Uiso 1 1 calc R U . . .
C40 C 0.2425(3) 0.1652(2) -0.0030(3) 0.307(7) Uani 1 1 d G U . . .
H40A H 0.240787 0.150528 0.011564 0.368 Uiso 1 1 calc R U . . .


_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
Mn1 O1 2.044(7) . ?
Mn1 O7 2.103(6) 18_655 ?
Mn1 O10 2.121(8) . ?
Mn1 O3 2.129(7) . ?
Mn1 O5 2.137(7) . ?
Mn1 Mn2 3.0790(16) . ?
Mn2 O2 1.997(10) . ?
Mn2 O6 2.005(9) . ?
Mn2 O4 2.045(8) . ?
Mn2 O8 2.084(7) 18_655 ?
Mn2 O9 2.090(7) . ?
O1 C21 1.333(12) . ?
O2 C21 1.346(14) . ?
O3 C28 1.334(12) . ?
O4 C28 1.201(13) . ?
O5 C1 1.415(14) . ?
O6 C1 1.226(14) . ?
O7 C29 1.240(13) . ?
O8 C29 1.322(12) . ?
N1 C11 1.326(10) . ?
N1 C5 1.377(10) . ?
N1 C14 1.494(11) . ?
N2 C18 1.344(9) . ?
N2 C25 1.403(9) . ?
N2 C33 1.430(9) . ?
C1 C2 1.488(12) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.482(8) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.560(14) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.506(15) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.446(7) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.475(12) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.51(8) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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 Mn1 O7 88.8(2) . 18_655 ?
O1 Mn1 O10 102.1(4) . . ?
O7 Mn1 O10 97.3(3) 18_655 . ?
O1 Mn1 O3 155.4(3) . . ?
O7 Mn1 O3 88.0(2) 18_655 . ?
O10 Mn1 O3 102.5(4) . . ?
O1 Mn1 O5 87.4(2) . . ?
O7 Mn1 O5 162.0(3) 18_655 . ?
O10 Mn1 O5 100.6(3) . . ?
O3 Mn1 O5 88.2(2) . . ?
O1 Mn1 Mn2 77.5(2) . . ?
O7 Mn1 Mn2 83.2(2) 18_655 . ?
O10 Mn1 Mn2 179.3(3) . . ?
O3 Mn1 Mn2 77.9(2) . . ?
O5 Mn1 Mn2 78.8(2) . . ?
O2 Mn2 O6 88.3(3) . . ?
O2 Mn2 O4 161.6(3) . . ?
O6 Mn2 O4 87.9(3) . . ?
O2 Mn2 O8 87.3(3) . 18_655 ?
O6 Mn2 O8 156.3(3) . 18_655 ?
O4 Mn2 O8 89.0(3) . 18_655 ?
O2 Mn2 O9 98.4(4) . . ?
O6 Mn2 O9 102.8(5) . . ?
O4 Mn2 O9 100.0(5) . . ?
O8 Mn2 O9 100.9(5) 18_655 . ?
O2 Mn2 Mn1 81.4(2) . . ?
O6 Mn2 Mn1 81.8(2) . . ?
O4 Mn2 Mn1 80.2(3) . . ?
O8 Mn2 Mn1 74.5(2) 18_655 . ?
O9 Mn2 Mn1 175.4(4) . . ?
C21 O1 Mn1 129.9(7) . . ?
C21 O2 Mn2 127.5(6) . . ?
C28 O3 Mn1 124.1(8) . . ?
C28 O4 Mn2 127.7(8) . . ?
C1 O5 Mn1 121.6(7) . . ?
C1 O6 Mn2 127.8(8) . . ?
C29 O7 Mn1 122.1(8) . 24_656 ?
C29 O8 Mn2 133.1(8) . 24_656 ?
C11 N1 C5 110.4(7) . . ?
C11 N1 C14 118.2(9) . . ?
C5 N1 C14 129.4(9) . . ?
C18 N2 C25 104.4(6) . . ?
C18 N2 C33 127.2(7) . . ?
C25 N2 C33 122.6(8) . . ?
O6 C1 O5 129.4(10) . . ?
O6 C1 C2 124.1(11) . . ?
O5 C1 C2 106.3(11) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 124.1(7) . . ?
C7 C2 C1 115.9(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C10 133.2(5) . . ?
C5 C4 C10 106.7(5) . . ?
N1 C5 C6 132.4(6) . . ?
N1 C5 C4 107.6(6) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 122.8(7) . 6 ?
C13 C8 C28 117.1(7) . 6 ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 103.8(5) . . ?
C9 C10 C4 136.2(5) . . ?
N1 C11 C12 128.8(6) . . ?
N1 C11 C10 111.0(6) . . ?
C12 C11 C10 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 115.6(7) . . ?
C20 C15 C29 124.4(7) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C26 103.9(4) . . ?
C16 C17 C26 135.8(5) . . ?
N2 C18 C17 113.9(5) . . ?
N2 C18 C19 126.0(5) . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O1 C21 O2 121.9(10) . . ?
O1 C21 C22 116.3(12) . . ?
O2 C21 C22 121.1(9) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 118.1(7) . . ?
C27 C22 C21 121.9(7) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 N2 110.5(5) . . ?
C24 C25 N2 128.9(5) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 133.6(4) . . ?
C25 C26 C17 106.3(4) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O4 C28 O3 129.3(12) . . ?
O4 C28 C8 121.6(10) . 12_554 ?
O3 C28 C8 108.9(11) . 12_554 ?
O7 C29 O8 126.2(13) . . ?
O7 C29 C15 121.5(9) . . ?
O8 C29 C15 112.3(11) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 119(3) . 9 ?
C35 C30 C38 119.7(19) . 9 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 124.5(8) . . ?
C34 C33 N2 115.1(8) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 128.1(8) . . ?
C40 C14 N1 111.9(8) . . ?
C39 C37 C14 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C37 C39 C38 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C36 C38 C39 120.0 . . ?
C36 C38 C30 119.9(8) . 5 ?
C39 C38 C30 119.7(8) . 5 ?
C40 C36 C38 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
Mn2 O6 C1 O5 3.2(17) . . . . ?
Mn2 O6 C1 C2 -173.2(6) . . . . ?
Mn1 O5 C1 O6 4.4(15) . . . . ?
Mn1 O5 C1 C2 -178.7(5) . . . . ?
O6 C1 C2 C3 175.0(8) . . . . ?
O5 C1 C2 C3 -2.2(10) . . . . ?
O6 C1 C2 C7 -6.0(12) . . . . ?
O5 C1 C2 C7 176.9(5) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 179.0(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -176.2(8) . . . . ?
C11 N1 C5 C6 179.3(7) . . . . ?
C14 N1 C5 C6 -17.2(17) . . . . ?
C11 N1 C5 C4 2.6(11) . . . . ?
C14 N1 C5 C4 166.1(10) . . . . ?
C3 C4 C5 N1 177.2(8) . . . . ?
C10 C4 C5 N1 -5.7(7) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 177.1(6) . . . . ?
N1 C5 C6 C7 -176.4(10) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 -179.1(7) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 -177.1(7) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -179.1(8) . . . . ?
C3 C4 C10 C11 -176.9(6) . . . . ?
C5 C4 C10 C11 6.6(5) . . . . ?
C3 C4 C10 C9 2.3(12) . . . . ?
C5 C4 C10 C9 -174.3(6) . . . . ?
C5 N1 C11 C12 176.9(6) . . . . ?
C14 N1 C11 C12 11.3(15) . . . . ?
C5 N1 C11 C10 1.9(11) . . . . ?
C14 N1 C11 C10 -163.7(8) . . . . ?
C9 C10 C11 N1 175.5(8) . . . . ?
C4 C10 C11 N1 -5.2(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 179.3(6) . . . . ?
N1 C11 C12 C13 -174.6(10) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 177.3(7) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -179.2(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 173.1(9) . . . . ?
C25 N2 C18 C17 -10.0(9) . . . . ?
C33 N2 C18 C17 -163.2(9) . . . . ?
C25 N2 C18 C19 172.5(6) . . . . ?
C33 N2 C18 C19 19.3(15) . . . . ?
C16 C17 C18 N2 -177.6(8) . . . . ?
C26 C17 C18 N2 7.3(7) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -175.1(7) . . . . ?
N2 C18 C19 C20 177.3(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 179.1(7) . . . . ?
Mn1 O1 C21 O2 18.5(13) . . . . ?
Mn1 O1 C21 C22 -171.0(5) . . . . ?
Mn2 O2 C21 O1 -9.5(13) . . . . ?
Mn2 O2 C21 C22 -179.6(6) . . . . ?
O1 C21 C22 C23 177.1(6) . . . . ?
O2 C21 C22 C23 -12.3(11) . . . . ?
O1 C21 C22 C27 -0.5(11) . . . . ?
O2 C21 C22 C27 170.1(7) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -177.7(7) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 -170.7(9) . . . . ?
C18 N2 C25 C26 8.8(9) . . . . ?
C33 N2 C25 C26 163.6(8) . . . . ?
C18 N2 C25 C24 -179.8(6) . . . . ?
C33 N2 C25 C24 -25.0(14) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 172.3(8) . . . . ?
C24 C25 C26 C17 -176.9(7) . . . . ?
N2 C25 C26 C17 -4.6(7) . . . . ?
C18 C17 C26 C27 -177.6(6) . . . . ?
C16 C17 C26 C27 8.5(12) . . . . ?
C18 C17 C26 C25 -1.3(5) . . . . ?
C16 C17 C26 C25 -175.2(6) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 175.8(9) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 177.6(8) . . . . ?
Mn2 O4 C28 O3 10.4(16) . . . . ?
Mn2 O4 C28 C8 -173.4(5) . . . 12_554 ?
Mn1 O3 C28 O4 -4.3(15) . . . . ?
Mn1 O3 C28 C8 179.2(5) . . . 12_554 ?
Mn1 O7 C29 O8 -7.8(14) 24_656 . . . ?
Mn1 O7 C29 C15 171.0(6) 24_656 . . . ?
Mn2 O8 C29 O7 -1.7(15) 24_656 . . . ?
Mn2 O8 C29 C15 179.4(5) 24_656 . . . ?
C16 C15 C29 O7 3.4(11) . . . . ?
C20 C15 C29 O7 -175.8(7) . . . . ?
C16 C15 C29 O8 -177.7(6) . . . . ?
C20 C15 C29 O8 3.2(10) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 166(5) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 -172.4(9) . . . . ?
C18 N2 C33 C32 99.5(11) . . . . ?
C25 N2 C33 C32 -49.3(12) . . . . ?
C18 N2 C33 C34 -73.2(12) . . . . ?
C25 N2 C33 C34 138.0(8) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 173.1(8) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -166(6) 9 . . . ?
C11 N1 C14 C37 61.8(15) . . . . ?
C5 N1 C14 C37 -100.7(14) . . . . ?
C11 N1 C14 C40 -118.8(10) . . . . ?
C5 N1 C14 C40 78.8(14) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 179.4(13) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -173.2(11) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 173.1(11) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 -179.5(11) . . . . ?

_refine_diff_density_max         0.348
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.086



####################################################################### 
# 
# 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_DUT49_Fe_100K
_database_code_depnum_ccdc_archive 'CCDC 2014975'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Fe)-NMP-100K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Fe2 N2 O10'
_chemical_formula_weight         800.28

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'
Fe Fe 0.3380 1.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   45.770(5)
_cell_length_b                   45.770(5)
_cell_length_c                   45.770(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     95883(33)
_cell_formula_units_Z            24
_cell_measurement_temperature    100
_cell_measurement_reflns_used    276
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      21.5

_exptl_crystal_description       cube
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.333
_exptl_crystal_F_000             9744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.364
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.971
_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      100
_diffrn_radiation_wavelength     0.895
_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            139628
_diffrn_reflns_av_unetI/netI     0.1350
_diffrn_reflns_av_R_equivalents  0.1958
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         0.792
_diffrn_reflns_theta_max         31.776
_diffrn_reflns_theta_full        31.776
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.952
_reflns_number_total             26523
_reflns_number_gt                9151
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         26523
_refine_ls_number_parameters     416
_refine_ls_number_restraints     298
_refine_ls_R_factor_all          0.2478
_refine_ls_R_factor_gt           0.1321
_refine_ls_wR_factor_ref         0.4000
_refine_ls_wR_factor_gt          0.3344
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.035
_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_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
Fe1 Fe 0.35367(3) -0.02249(3) -0.03027(3) 0.1150(5) Uani 1 1 d . . . . .
Fe2 Fe 0.29304(3) -0.03289(3) -0.04211(3) 0.1272(5) Uani 1 1 d . . . . .
O1 O 0.34123(17) -0.03040(14) 0.01088(16) 0.143(2) Uani 1 1 d . . . . .
O2 O 0.2916(2) -0.0357(2) -0.0010(3) 0.215(4) Uani 1 1 d . . . . .
O3 O 0.35272(17) -0.01646(14) -0.07462(16) 0.147(2) Uani 1 1 d . . . . .
O4 O 0.3050(2) -0.02802(18) -0.08445(19) 0.181(3) Uani 1 1 d . . . . .
O5 O 0.33787(19) 0.01986(16) -0.02472(16) 0.159(2) Uani 1 1 d . . . . .
O6 O 0.29007(17) 0.0081(2) -0.03909(17) 0.163(3) Uani 1 1 d . . . . .
O7 O 0.43398(14) -0.03795(14) 0.14197(19) 0.149(2) Uani 1 1 d . . . . .
O8 O 0.42635(17) -0.04277(17) 0.1903(2) 0.158(3) Uani 1 1 d . . . . .
O9 O 0.25170(18) -0.0432(2) -0.0493(2) 0.216(4) Uani 1 1 d . . . . .
O10 O 0.39568(18) -0.0134(2) -0.0219(2) 0.217(4) Uani 1 1 d . . . . .
N1 N 0.2929(2) 0.1462(2) -0.0116(3) 0.187(4) Uani 1 1 d . . . . .
N2 N 0.2976(2) -0.0441(3) 0.1408(2) 0.183(4) Uani 1 1 d . . . . .
C1 C 0.3074(4) 0.0265(3) -0.0293(3) 0.147(3) Uani 1 1 d . U . . .
C2 C 0.30503(18) 0.05841(12) -0.02698(17) 0.146(3) Uani 1 1 d G U . . .
C3 C 0.32675(13) 0.07705(17) -0.01684(15) 0.127(3) Uani 1 1 d G U . . .
H3A H 0.345945 0.069828 -0.013609 0.152 Uiso 1 1 calc R U . . .
C4 C 0.32040(16) 0.10625(16) -0.01142(17) 0.143(3) Uani 1 1 d G U . . .
C5 C 0.29232(18) 0.11681(13) -0.0161(2) 0.171(4) Uani 1 1 d G U . . .
C6 C 0.27060(13) 0.09817(18) -0.0263(2) 0.194(4) Uani 1 1 d G U . . .
H6A H 0.251405 0.105387 -0.029511 0.232 Uiso 1 1 calc R U . . .
C7 C 0.27695(15) 0.06897(16) -0.03170(19) 0.170(4) Uani 1 1 d G U . . .
H7A H 0.262097 0.056232 -0.038631 0.204 Uiso 1 1 calc R U . . .
C8 C 0.37633(14) 0.1634(2) 0.0123(2) 0.169(4) Uani 1 1 d G U . . .
C9 C 0.36636(16) 0.13583(17) 0.00448(18) 0.153(3) Uani 1 1 d G U . . .
H9A H 0.379547 0.119816 0.003844 0.183 Uiso 1 1 calc R U . . .
C10 C 0.33707(18) 0.13166(14) -0.00242(19) 0.154(3) Uani 1 1 d G U . . .
C11 C 0.31777(14) 0.15509(18) -0.0015(2) 0.175(4) Uani 1 1 d G U . . .
C12 C 0.32775(18) 0.18269(15) 0.0063(2) 0.179(4) Uani 1 1 d G U . . .
H12A H 0.314561 0.198698 0.006960 0.215 Uiso 1 1 calc R U . . .
C13 C 0.35703(19) 0.18685(15) 0.0132(2) 0.184(4) Uani 1 1 d G U . . .
H13A H 0.363854 0.205713 0.018570 0.221 Uiso 1 1 calc R U . . .
C15 C 0.38540(13) -0.04322(18) 0.15879(19) 0.141(3) Uani 1 1 d G U . . .
C16 C 0.37452(15) -0.04151(17) 0.13049(16) 0.146(3) Uani 1 1 d G U . . .
H16A H 0.387578 -0.040482 0.114390 0.175 Uiso 1 1 calc R U . . .
C17 C 0.34452(16) -0.04131(19) 0.12574(14) 0.146(3) Uani 1 1 d G U . . .
C18 C 0.32541(12) -0.0428(2) 0.14929(18) 0.163(4) Uani 1 1 d G U . . .
C19 C 0.33629(17) -0.0445(2) 0.17759(15) 0.193(4) Uani 1 1 d G U . . .
H19A H 0.323225 -0.045561 0.193686 0.231 Uiso 1 1 calc R U . . .
C20 C 0.36628(18) -0.0447(2) 0.18234(14) 0.180(4) Uani 1 1 d G U . . .
H20A H 0.373720 -0.045901 0.201682 0.216 Uiso 1 1 calc R U . . .
C21 C 0.3142(3) -0.0322(3) 0.0192(3) 0.161(4) Uani 1 1 d . . . . .
C22 C 0.3092(2) -0.0373(2) 0.05037(14) 0.177(4) Uani 1 1 d G U . . .
C23 C 0.28048(16) -0.0369(2) 0.06031(17) 0.193(4) Uani 1 1 d G U . . .
H23A H 0.264807 -0.036020 0.046732 0.232 Uiso 1 1 calc R U . . .
C24 C 0.27472(13) -0.0378(2) 0.09011(19) 0.192(4) Uani 1 1 d G U . . .
H24A H 0.255109 -0.037607 0.096903 0.230 Uiso 1 1 calc R U . . .
C25 C 0.29765(18) -0.0391(2) 0.10998(14) 0.177(4) Uani 1 1 d G U . . .
C26 C 0.32635(15) -0.0395(2) 0.10004(18) 0.148(3) Uani 1 1 d G U . . .
C27 C 0.33211(14) -0.0386(2) 0.0702(2) 0.167(4) Uani 1 1 d G U . . .
H27A H 0.351723 -0.038796 0.063445 0.200 Uiso 1 1 calc R U . . .
C28 C 0.3314(3) -0.0191(3) -0.0949(4) 0.188(6) Uani 1 1 d . . . . .
C29 C 0.4170(4) -0.0417(2) 0.1651(3) 0.164(5) Uani 1 1 d . . . . .
C30 C 0.22493(19) -0.0354(3) 0.1961(2) 0.224(5) Uani 1 1 d G U . . .
C31 C 0.2308(2) -0.0133(2) 0.1761(2) 0.249(6) Uani 1 1 d G U . . .
H31A H 0.218327 0.003257 0.175078 0.299 Uiso 1 1 calc R U . . .
C32 C 0.2548(2) -0.0154(2) 0.1577(2) 0.232(5) Uani 1 1 d G U . . .
H32A H 0.258835 -0.000326 0.144093 0.278 Uiso 1 1 calc R U . . .
C33 C 0.27305(18) -0.0397(3) 0.1593(2) 0.205(5) Uani 1 1 d G U . . .
C34 C 0.2672(2) -0.0618(2) 0.1793(2) 0.231(5) Uani 1 1 d G U . . .
H34A H 0.279652 -0.078393 0.180334 0.277 Uiso 1 1 calc R U . . .
C35 C 0.2431(2) -0.0597(2) 0.1977(2) 0.219(5) Uani 1 1 d G U . . .
H35A H 0.239144 -0.074811 0.211319 0.263 Uiso 1 1 calc R U . . .
C14 C 0.2680(3) 0.1657(3) -0.0223(3) 0.286(7) Uani 1 1 d G U . . .
C37 C 0.2688(3) 0.1864(3) -0.0444(3) 0.326(7) Uani 1 1 d G U . . .
H37A H 0.284288 0.186263 -0.058219 0.391 Uiso 1 1 calc R U . . .
C39 C 0.2470(3) 0.2075(3) -0.0463(3) 0.320(7) Uani 1 1 d G U . . .
H39A H 0.247561 0.221683 -0.061437 0.384 Uiso 1 1 calc R U . . .
C38 C 0.2243(3) 0.2077(3) -0.0261(3) 0.316(7) Uani 1 1 d DG U . . .
C36 C 0.2235(3) 0.1869(3) -0.0040(3) 0.317(7) Uani 1 1 d G U . . .
H36A H 0.207986 0.187124 0.009843 0.380 Uiso 1 1 calc R U . . .
C40 C 0.2453(3) 0.1659(3) -0.0021(3) 0.315(7) Uani 1 1 d G U . . .
H40A H 0.244712 0.151704 0.013061 0.378 Uiso 1 1 calc R U . . .


_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
Fe1 O1 2.001(8) . ?
Fe1 O10 2.004(8) . ?
Fe1 O7 2.033(7) 18_655 ?
Fe1 O3 2.049(7) . ?
Fe1 O5 2.085(8) . ?
Fe1 Fe2 2.8668(18) . ?
Fe2 O6 1.884(9) . ?
Fe2 O2 1.888(13) . ?
Fe2 O9 1.978(8) . ?
Fe2 O8 2.016(8) 18_655 ?
Fe2 O4 2.026(9) . ?
O1 C21 1.295(13) . ?
O2 C21 1.398(15) . ?
O3 C28 1.353(13) . ?
O4 C28 1.363(16) . ?
O5 C1 1.441(14) . ?
O6 C1 1.243(15) . ?
O7 C29 1.322(11) . ?
O8 C29 1.231(14) . ?
N1 C11 1.295(10) . ?
N1 C5 1.361(11) . ?
N1 C14 1.528(13) . ?
N2 C18 1.330(11) . ?
N2 C33 1.424(10) . ?
N2 C25 1.428(10) . ?
C1 C2 1.468(14) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.451(9) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C28 1.37(2) 6 ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.478(17) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.443(9) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.466(13) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.57(11) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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 Fe1 O10 97.5(4) . . ?
O1 Fe1 O7 90.8(3) . 18_655 ?
O10 Fe1 O7 98.1(4) . 18_655 ?
O1 Fe1 O3 162.0(3) . . ?
O10 Fe1 O3 100.4(4) . . ?
O7 Fe1 O3 87.9(3) 18_655 . ?
O1 Fe1 O5 87.4(3) . . ?
O10 Fe1 O5 96.7(4) . . ?
O7 Fe1 O5 165.1(3) 18_655 . ?
O3 Fe1 O5 89.3(3) . . ?
O1 Fe1 Fe2 82.7(2) . . ?
O10 Fe1 Fe2 177.6(3) . . ?
O7 Fe1 Fe2 84.3(3) 18_655 . ?
O3 Fe1 Fe2 79.3(2) . . ?
O5 Fe1 Fe2 80.9(2) . . ?
O6 Fe2 O2 89.6(3) . . ?
O6 Fe2 O9 100.4(4) . . ?
O2 Fe2 O9 96.6(4) . . ?
O6 Fe2 O8 161.6(3) . 18_655 ?
O2 Fe2 O8 88.0(4) . 18_655 ?
O9 Fe2 O8 98.0(4) . 18_655 ?
O6 Fe2 O4 88.9(3) . . ?
O2 Fe2 O4 166.2(4) . . ?
O9 Fe2 O4 97.2(4) . . ?
O8 Fe2 O4 89.1(3) 18_655 . ?
O6 Fe2 Fe1 83.7(2) . . ?
O2 Fe2 Fe1 81.8(3) . . ?
O9 Fe2 Fe1 175.6(3) . . ?
O8 Fe2 Fe1 77.9(2) 18_655 . ?
O4 Fe2 Fe1 84.3(3) . . ?
C21 O1 Fe1 123.9(7) . . ?
C21 O2 Fe2 128.5(8) . . ?
C28 O3 Fe1 133.1(10) . . ?
C28 O4 Fe2 127.5(9) . . ?
C1 O5 Fe1 120.9(7) . . ?
C1 O6 Fe2 131.0(8) . . ?
C29 O7 Fe1 121.3(10) . 24_656 ?
C29 O8 Fe2 132.5(9) . 24_656 ?
C11 N1 C5 112.4(9) . . ?
C11 N1 C14 126.0(10) . . ?
C5 N1 C14 120.9(10) . . ?
C18 N2 C33 125.0(9) . . ?
C18 N2 C25 106.4(8) . . ?
C33 N2 C25 124.4(9) . . ?
O6 C1 O5 121.8(11) . . ?
O6 C1 C2 130.8(12) . . ?
O5 C1 C2 105.8(12) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 125.5(8) . . ?
C7 C2 C1 113.8(8) . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 C10 104.6(6) . . ?
C3 C4 C10 135.4(6) . . ?
N1 C5 C6 132.1(7) . . ?
N1 C5 C4 107.6(7) . . ?
C6 C5 C4 120.0 . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C28 C8 C9 122.0(8) 6 . ?
C28 C8 C13 118.0(8) 6 . ?
C9 C8 C13 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 107.0(6) . . ?
C9 C10 C4 133.0(6) . . ?
N1 C11 C10 107.8(7) . . ?
N1 C11 C12 131.8(7) . . ?
C10 C11 C12 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 122.0(7) . . ?
C20 C15 C29 117.9(7) . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 C26 105.8(6) . . ?
C16 C17 C26 134.2(6) . . ?
N2 C18 C17 112.1(7) . . ?
N2 C18 C19 127.8(7) . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O1 C21 O2 121.5(11) . . ?
O1 C21 C22 116.5(12) . . ?
O2 C21 C22 120.5(13) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 117.8(8) . . ?
C27 C22 C21 121.7(9) . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 N2 108.7(7) . . ?
C24 C25 N2 130.7(7) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 133.8(6) . . ?
C25 C26 C17 106.2(6) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O3 C28 O4 115.2(16) . . ?
O3 C28 C8 120.9(14) . 12_554 ?
O4 C28 C8 123.9(12) . 12_554 ?
O8 C29 O7 123.4(15) . . ?
O8 C29 C15 121.3(10) . . ?
O7 C29 C15 115.2(13) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 116(3) . 9 ?
C35 C30 C38 118(2) . 9 ?
C30 C31 C32 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C32 C33 C34 120.0 . . ?
C32 C33 N2 123.9(9) . . ?
C34 C33 N2 116.1(9) . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 127.7(10) . . ?
C40 C14 N1 110.4(10) . . ?
C14 C37 C39 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C37 C39 C38 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C39 C38 C36 120.0 . . ?
C39 C38 C30 115.9(10) . 5 ?
C36 C38 C30 121.2(10) . 5 ?
C38 C36 C40 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
O6 Fe2 O2 C21 -82.1(10) . . . . ?
O9 Fe2 O2 C21 177.5(10) . . . . ?
O8 Fe2 O2 C21 79.7(10) 18_655 . . . ?
O4 Fe2 O2 C21 2(2) . . . . ?
Fe1 Fe2 O2 C21 1.6(9) . . . . ?
O2 Fe2 O6 C1 67.7(10) . . . . ?
O9 Fe2 O6 C1 164.4(10) . . . . ?
O8 Fe2 O6 C1 -14.7(18) 18_655 . . . ?
O4 Fe2 O6 C1 -98.5(10) . . . . ?
Fe1 Fe2 O6 C1 -14.1(10) . . . . ?
Fe2 O6 C1 O5 16.8(16) . . . . ?
Fe2 O6 C1 C2 180.0(7) . . . . ?
Fe1 O5 C1 O6 -6.5(13) . . . . ?
Fe1 O5 C1 C2 -173.3(5) . . . . ?
O6 C1 C2 C3 -176.5(10) . . . . ?
O5 C1 C2 C3 -11.3(10) . . . . ?
O6 C1 C2 C7 13.0(14) . . . . ?
O5 C1 C2 C7 178.2(6) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -170.0(8) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -176.4(9) . . . . ?
C11 N1 C5 C6 179.3(8) . . . . ?
C14 N1 C5 C6 -9.6(16) . . . . ?
C11 N1 C5 C4 -6.7(12) . . . . ?
C14 N1 C5 C4 164.3(10) . . . . ?
C3 C4 C5 N1 -174.8(9) . . . . ?
C10 C4 C5 N1 2.6(8) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 177.4(7) . . . . ?
N1 C5 C6 C7 173.4(11) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 171.1(7) . . . . ?
C28 C8 C9 C10 -179.6(10) 6 . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 179.4(9) . . . . ?
C5 C4 C10 C11 1.9(5) . . . . ?
C3 C4 C10 C11 178.7(7) . . . . ?
C5 C4 C10 C9 -177.5(7) . . . . ?
C3 C4 C10 C9 -0.7(13) . . . . ?
C5 N1 C11 C10 7.9(12) . . . . ?
C14 N1 C11 C10 -162.6(11) . . . . ?
C5 N1 C11 C12 -179.5(7) . . . . ?
C14 N1 C11 C12 10.0(19) . . . . ?
C9 C10 C11 N1 173.6(10) . . . . ?
C4 C10 C11 N1 -5.9(8) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 -179.5(7) . . . . ?
N1 C11 C12 C13 -171.9(12) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C28 C8 C13 C12 179.6(10) 6 . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -176.3(8) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 179.3(10) . . . . ?
C33 N2 C18 C17 -166.1(10) . . . . ?
C25 N2 C18 C17 -8.4(10) . . . . ?
C33 N2 C18 C19 18.1(16) . . . . ?
C25 N2 C18 C19 175.7(7) . . . . ?
C16 C17 C18 N2 -176.3(9) . . . . ?
C26 C17 C18 N2 4.3(8) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 -179.5(7) . . . . ?
N2 C18 C19 C20 175.6(10) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 176.4(8) . . . . ?
Fe1 O1 C21 O2 16.0(15) . . . . ?
Fe1 O1 C21 C22 -178.3(7) . . . . ?
Fe2 O2 C21 O1 -10.6(17) . . . . ?
Fe2 O2 C21 C22 -175.8(7) . . . . ?
O1 C21 C22 C23 175.0(8) . . . . ?
O2 C21 C22 C23 -19.1(13) . . . . ?
O1 C21 C22 C27 3.4(14) . . . . ?
O2 C21 C22 C27 169.3(8) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 -171.7(9) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 -170.6(11) . . . . ?
C18 N2 C25 C26 9.4(10) . . . . ?
C33 N2 C25 C26 167.2(10) . . . . ?
C18 N2 C25 C24 -179.2(7) . . . . ?
C33 N2 C25 C24 -21.4(16) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 172.5(9) . . . . ?
C24 C25 C26 C17 -179.2(7) . . . . ?
N2 C25 C26 C17 -6.7(8) . . . . ?
C18 C17 C26 C27 -177.3(7) . . . . ?
C16 C17 C26 C27 3.4(13) . . . . ?
C18 C17 C26 C25 1.8(6) . . . . ?
C16 C17 C26 C25 -177.6(6) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 178.9(10) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 171.4(9) . . . . ?
Fe1 O3 C28 O4 -1.1(15) . . . . ?
Fe1 O3 C28 C8 177.0(7) . . . 12_554 ?
Fe2 O4 C28 O3 7.9(15) . . . . ?
Fe2 O4 C28 C8 -170.1(8) . . . 12_554 ?
Fe2 O8 C29 O7 -4.3(17) 24_656 . . . ?
Fe2 O8 C29 C15 178.7(6) 24_656 . . . ?
Fe1 O7 C29 O8 -4.8(14) 24_656 . . . ?
Fe1 O7 C29 C15 172.3(6) 24_656 . . . ?
C16 C15 C29 O8 178.7(8) . . . . ?
C20 C15 C29 O8 2.4(13) . . . . ?
C16 C15 C29 O7 1.6(12) . . . . ?
C20 C15 C29 O7 -174.8(7) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 153(6) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
C31 C32 C33 N2 178.1(11) . . . . ?
C18 N2 C33 C32 109.9(12) . . . . ?
C25 N2 C33 C32 -43.9(15) . . . . ?
C18 N2 C33 C34 -72.0(13) . . . . ?
C25 N2 C33 C34 134.3(10) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
N2 C33 C34 C35 -178.2(10) . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -153(7) 9 . . . ?
C11 N1 C14 C37 58.0(19) . . . . ?
C5 N1 C14 C37 -111.7(13) . . . . ?
C11 N1 C14 C40 -106.2(14) . . . . ?
C5 N1 C14 C40 84.1(13) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 -162.8(15) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -160.9(14) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 159.8(14) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 165.6(13) . . . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.071



####################################################################### 
# 
# 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_DUT49Cd_100K
_database_code_depnum_ccdc_archive 'CCDC 2014972'
loop_
_audit_author_name
_audit_author_address
'Volodymyr Bon'
;Technische Universitaet Dresden
Germany
;
_audit_update_record             
;
2020-07-08 deposited with the CCDC.	2020-09-13 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT242_DUT49Cd_100K        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        Cd2 Check 
RESPONSE: Low Cd2 Ueq value can be explained by the motion of the neighbours
oxygen atoms due to structural transformation occured
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        DUT-49(Cd)-NMP-100K
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H20 Cd2 N2 O10'
_chemical_formula_weight         913.38

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'
Cd Cd -0.3780 1.8210 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 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.
;

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

_cell_length_a                   46.130(5)
_cell_length_b                   46.130(5)
_cell_length_c                   46.130(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     98164(34)
_cell_formula_units_Z            24
_cell_measurement_temperature    100
_cell_measurement_reflns_used    395
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      21.2

_exptl_crystal_description       cube
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.371
_exptl_crystal_F_000             10800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.502
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.961
_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      100
_diffrn_radiation_wavelength     0.895
_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            171196
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.243
_diffrn_reflns_theta_max         31.747
_diffrn_reflns_theta_full        31.747
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.950
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.950
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             27006
_reflns_number_gt                10964
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)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         27006
_refine_ls_number_parameters     410
_refine_ls_number_restraints     328
_refine_ls_R_factor_all          0.2112
_refine_ls_R_factor_gt           0.1368
_refine_ls_wR_factor_ref         0.4126
_refine_ls_wR_factor_gt          0.3607
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.209
_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_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
Cd1 Cd 0.35608(2) -0.02352(2) -0.03058(2) 0.1593(4) Uani 1 1 d . . . . .
Cd2 Cd 0.28836(2) -0.03603(3) -0.04437(3) 0.1814(5) Uani 1 1 d . . . . .
O1 O 0.3339(4) -0.0343(4) 0.0132(3) 0.258(7) Uani 1 1 d D . . . .
O2 O 0.2865(3) -0.0382(4) -0.0039(6) 0.348(16) Uani 1 1 d D . . . .
O3 O 0.3523(4) -0.0169(3) -0.0767(3) 0.251(7) Uani 1 1 d D . . . .
O4 O 0.3069(4) -0.0279(3) -0.0884(3) 0.228(5) Uani 1 1 d D . . . .
O5 O 0.3453(4) 0.0162(4) -0.0247(4) 0.264(7) Uani 1 1 d D . . . .
O6 O 0.2926(6) 0.0125(3) -0.0379(3) 0.298(10) Uani 1 1 d D . . . .
O7 O 0.4295(2) -0.0397(3) 0.1403(5) 0.253(7) Uani 1 1 d D . . . .
O8 O 0.4242(3) -0.0412(3) 0.1876(4) 0.251(7) Uani 1 1 d D . . . .
O9 O 0.2462(5) -0.0522(9) -0.0664(11) 0.58(3) Uani 1 1 d . . . . .
O10 O 0.4056(5) -0.0179(7) -0.0252(7) 0.419(17) Uani 1 1 d . . . . .
N1 N 0.2890(3) 0.1432(5) -0.0112(4) 0.247(8) Uani 1 1 d . . . . .
N2 N 0.2945(3) -0.0456(4) 0.1425(4) 0.249(9) Uani 1 1 d . . . . .
C1 C 0.3179(6) 0.0250(3) -0.0269(6) 0.241(6) Uani 1 1 d D U . . .
C2 C 0.3058(3) 0.05772(19) -0.0263(3) 0.234(6) Uani 1 1 d DG U . . .
C3 C 0.3255(3) 0.0770(3) -0.0141(2) 0.200(5) Uani 1 1 d G U . . .
H3A H 0.344088 0.070336 -0.008221 0.241 Uiso 1 1 calc R U . . .
C4 C 0.3181(3) 0.1060(2) -0.0106(3) 0.217(6) Uani 1 1 d G U . . .
C5 C 0.2909(3) 0.1157(2) -0.0193(3) 0.223(6) Uani 1 1 d G U . . .
C6 C 0.2712(3) 0.0964(3) -0.0314(3) 0.240(6) Uani 1 1 d G U . . .
H6A H 0.252585 0.103061 -0.037356 0.288 Uiso 1 1 calc R U . . .
C7 C 0.2786(3) 0.0674(3) -0.0350(3) 0.230(6) Uani 1 1 d G U . . .
H7A H 0.265147 0.054275 -0.043291 0.276 Uiso 1 1 calc R U . . .
C8 C 0.3735(2) 0.1622(4) 0.0119(3) 0.227(6) Uani 1 1 d G U . . .
C9 C 0.3636(3) 0.1349(3) 0.0039(3) 0.226(6) Uani 1 1 d G U . . .
H9A H 0.376729 0.119059 0.002706 0.272 Uiso 1 1 calc R U . . .
C10 C 0.3344(3) 0.1307(2) -0.0025(3) 0.220(5) Uani 1 1 d G U . . .
C11 C 0.3152(2) 0.1538(3) -0.0009(3) 0.232(6) Uani 1 1 d G U . . .
C12 C 0.3251(3) 0.1811(3) 0.0072(3) 0.232(6) Uani 1 1 d G U . . .
H12A H 0.311951 0.196934 0.008352 0.278 Uiso 1 1 calc R U . . .
C13 C 0.3543(3) 0.1853(3) 0.0136(3) 0.229(6) Uani 1 1 d G U . . .
H13A H 0.361025 0.203933 0.019116 0.275 Uiso 1 1 calc R U . . .
C15 C 0.3822(2) -0.0440(3) 0.1584(3) 0.208(5) Uani 1 1 d DG U . . .
C16 C 0.3718(2) -0.0427(3) 0.1301(3) 0.191(5) Uani 1 1 d G U . . .
H16A H 0.384965 -0.041806 0.114308 0.230 Uiso 1 1 calc R U . . .
C17 C 0.3421(3) -0.0429(3) 0.1250(2) 0.205(5) Uani 1 1 d G U . . .
C18 C 0.32280(19) -0.0442(3) 0.1481(2) 0.197(5) Uani 1 1 d G U . . .
C19 C 0.3332(3) -0.0455(3) 0.1763(2) 0.216(5) Uani 1 1 d G U . . .
H19A H 0.320020 -0.046420 0.192112 0.259 Uiso 1 1 calc R U . . .
C20 C 0.3629(3) -0.0454(3) 0.1815(2) 0.215(5) Uani 1 1 d G U . . .
H20A H 0.370000 -0.046197 0.200774 0.258 Uiso 1 1 calc R U . . .
C21 C 0.3059(4) -0.0370(5) 0.0172(4) 0.254(7) Uani 1 1 d D U . . .
C22 C 0.3044(3) -0.0381(3) 0.0499(2) 0.240(6) Uani 1 1 d DG U . . .
C23 C 0.2763(2) -0.0392(4) 0.0607(3) 0.243(6) Uani 1 1 d G U . . .
H23A H 0.260214 -0.037924 0.047852 0.291 Uiso 1 1 calc R U . . .
C24 C 0.2716(2) -0.0421(3) 0.0903(3) 0.227(6) Uani 1 1 d G U . . .
H24A H 0.252444 -0.042814 0.097741 0.273 Uiso 1 1 calc R U . . .
C25 C 0.2951(3) -0.0439(3) 0.1091(2) 0.221(5) Uani 1 1 d G U . . .
C26 C 0.3232(2) -0.0428(3) 0.0983(3) 0.206(5) Uani 1 1 d G U . . .
C27 C 0.3278(2) -0.0399(3) 0.0687(3) 0.207(5) Uani 1 1 d G U . . .
H27A H 0.347038 -0.039122 0.061258 0.248 Uiso 1 1 calc R U . . .
C28 C 0.3325(5) -0.0208(4) -0.0950(4) 0.241(6) Uani 1 1 d D . . . .
C29 C 0.4147(4) -0.0422(4) 0.1630(4) 0.203(6) Uani 1 1 d D U . . .
C30 C 0.2237(3) -0.0378(3) 0.1958(3) 0.259(7) Uani 1 1 d G U . . .
C31 C 0.2289(3) -0.0155(3) 0.1763(3) 0.247(6) Uani 1 1 d G U . . .
H31A H 0.216472 0.000945 0.175873 0.296 Uiso 1 1 calc R U . . .
C32 C 0.2522(3) -0.0172(3) 0.1573(3) 0.252(7) Uani 1 1 d G U . . .
H32A H 0.255755 -0.001938 0.143910 0.302 Uiso 1 1 calc R U . . .
C33 C 0.2704(3) -0.0413(4) 0.1578(3) 0.253(7) Uani 1 1 d G U . . .
C34 C 0.2652(3) -0.0636(3) 0.1774(3) 0.252(6) Uani 1 1 d G U . . .
H34A H 0.277568 -0.080026 0.177758 0.302 Uiso 1 1 calc R U . . .
C35 C 0.2418(3) -0.0619(3) 0.1964(3) 0.246(6) Uani 1 1 d G U . . .
H35A H 0.238285 -0.077145 0.209722 0.295 Uiso 1 1 calc R U . . .
C14 C 0.2664(4) 0.1653(4) -0.0139(5) 0.298(8) Uani 1 1 d G U . . .
C37 C 0.2547(5) 0.1662(4) -0.0417(5) 0.324(9) Uani 1 1 d G U . . .
H37A H 0.261655 0.153390 -0.056210 0.389 Uiso 1 1 calc R U . . .
C39 C 0.2328(5) 0.1859(5) -0.0481(4) 0.315(8) Uani 1 1 d G U . . .
H39A H 0.224832 0.186531 -0.067111 0.378 Uiso 1 1 calc R U . . .
C38 C 0.2227(4) 0.2046(4) -0.0269(5) 0.304(9) Uani 1 1 d DG U . . .
C36 C 0.2344(5) 0.2037(4) 0.0009(4) 0.315(8) Uani 1 1 d G U . . .
H36A H 0.227396 0.216531 0.015429 0.378 Uiso 1 1 calc R U . . .
C40 C 0.2562(5) 0.1840(4) 0.0074(4) 0.325(8) Uani 1 1 d G U . . .
H40A H 0.264220 0.183390 0.026331 0.389 Uiso 1 1 calc R U . . .


_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
Cd1 O5 1.92(2) . ?
Cd1 O3 2.158(15) . ?
Cd1 O7 2.213(11) 18_655 ?
Cd1 O10 2.31(2) . ?
Cd1 O1 2.318(13) . ?
Cd1 Cd2 3.2398(15) . ?
Cd2 O2 1.87(3) . ?
Cd2 O8 2.150(12) 18_655 ?
Cd2 O4 2.237(12) . ?
Cd2 O6 2.267(17) . ?
Cd2 O9 2.32(3) . ?
O1 C21 1.312(15) . ?
O2 C21 1.323(16) . ?
O3 C28 1.255(15) . ?
O4 C28 1.262(16) . ?
O5 C1 1.332(16) . ?
O6 C1 1.400(17) . ?
O7 C29 1.254(15) . ?
O8 C29 1.217(15) . ?
N1 C5 1.33(2) . ?
N1 C11 1.387(16) . ?
N1 C14 1.46(2) . ?
N2 C18 1.332(17) . ?
N2 C33 1.336(18) . ?
N2 C25 1.539(18) . ?
C1 C2 1.609(15) . ?
C2 C3 1.3900 . ?
C2 C7 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3A 0.9500 . ?
C4 C5 1.3900 . ?
C4 C10 1.419(15) . ?
C5 C6 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6A 0.9500 . ?
C7 H7A 0.9500 . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C8 C28 1.532(16) 6 ?
C9 C10 1.3900 . ?
C9 H9A 0.9500 . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C15 C29 1.518(16) . ?
C16 C17 1.3900 . ?
C16 H16A 0.9500 . ?
C17 C18 1.3900 . ?
C17 C26 1.507(14) . ?
C18 C19 1.3900 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.510(15) . ?
C22 C23 1.3900 . ?
C22 C27 1.3900 . ?
C23 C24 1.3900 . ?
C23 H23A 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24A 0.9500 . ?
C25 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27A 0.9500 . ?
C30 C31 1.3900 . ?
C30 C35 1.3900 . ?
C30 C38 1.60(18) 9 ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.3900 . ?
C32 H32A 0.9500 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C34 H34A 0.9500 . ?
C35 H35A 0.9500 . ?
C14 C37 1.3900 . ?
C14 C40 1.3900 . ?
C37 C39 1.3900 . ?
C37 H37A 0.9500 . ?
C39 C38 1.3900 . ?
C39 H39A 0.9500 . ?
C38 C36 1.3900 . ?
C36 C40 1.3900 . ?
C36 H36A 0.9500 . ?
C40 H40A 0.9500 . ?

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
O5 Cd1 O3 89.1(6) . . ?
O5 Cd1 O7 169.0(8) . 18_655 ?
O3 Cd1 O7 87.5(5) . 18_655 ?
O5 Cd1 O10 97.7(10) . . ?
O3 Cd1 O10 99.7(9) . . ?
O7 Cd1 O10 93.2(10) 18_655 . ?
O5 Cd1 O1 88.2(7) . . ?
O3 Cd1 O1 148.8(6) . . ?
O7 Cd1 O1 89.3(6) 18_655 . ?
O10 Cd1 O1 111.5(8) . . ?
O5 Cd1 Cd2 87.1(5) . . ?
O3 Cd1 Cd2 75.8(5) . . ?
O7 Cd1 Cd2 82.0(6) 18_655 . ?
O10 Cd1 Cd2 173.5(9) . . ?
O1 Cd1 Cd2 73.0(4) . . ?
O2 Cd2 O8 85.0(6) . 18_655 ?
O2 Cd2 O4 158.8(6) . . ?
O8 Cd2 O4 90.4(6) 18_655 . ?
O2 Cd2 O6 85.7(6) . . ?
O8 Cd2 O6 142.3(8) 18_655 . ?
O4 Cd2 O6 85.4(5) . . ?
O2 Cd2 O9 112.5(13) . . ?
O8 Cd2 O9 100.8(11) 18_655 . ?
O4 Cd2 O9 88.7(13) . . ?
O6 Cd2 O9 116.6(12) . . ?
O2 Cd2 Cd1 81.8(4) . . ?
O8 Cd2 Cd1 69.0(5) 18_655 . ?
O4 Cd2 Cd1 77.2(4) . . ?
O6 Cd2 Cd1 73.5(6) . . ?
O9 Cd2 Cd1 162.3(10) . . ?
C21 O1 Cd1 125.2(10) . . ?
C21 O2 Cd2 134.5(16) . . ?
C28 O3 Cd1 134.3(14) . . ?
C28 O4 Cd2 128.3(13) . . ?
C1 O5 Cd1 121.7(13) . . ?
C1 O6 Cd2 121.7(13) . . ?
C29 O7 Cd1 119.2(14) . 24_656 ?
C29 O8 Cd2 141.7(15) . 24_656 ?
C5 N1 C11 112.4(15) . . ?
C5 N1 C14 133.4(15) . . ?
C11 N1 C14 113.8(19) . . ?
C18 N2 C33 135.0(18) . . ?
C18 N2 C25 100.0(12) . . ?
C33 N2 C25 122.6(13) . . ?
O5 C1 O6 134.0(19) . . ?
O5 C1 C2 128(2) . . ?
O6 C1 C2 95.9(15) . . ?
C3 C2 C7 120.0 . . ?
C3 C2 C1 112.3(13) . . ?
C7 C2 C1 127.6(13) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C10 132.3(11) . . ?
C5 C4 C10 107.2(11) . . ?
N1 C5 C6 133.1(12) . . ?
N1 C5 C4 106.6(12) . . ?
C6 C5 C4 120.0 . . ?
C7 C6 C5 120.0 . . ?
C7 C6 H6A 120.0 . . ?
C5 C6 H6A 120.0 . . ?
C6 C7 C2 120.0 . . ?
C6 C7 H7A 120.0 . . ?
C2 C7 H7A 120.0 . . ?
C9 C8 C13 120.0 . . ?
C9 C8 C28 122.0(14) . 6 ?
C13 C8 C28 117.9(14) . 6 ?
C8 C9 C10 120.0 . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 C4 107.0(11) . . ?
C9 C10 C4 133.0(11) . . ?
N1 C11 C12 134.3(13) . . ?
N1 C11 C10 105.3(13) . . ?
C12 C11 C10 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C8 C13 H13A 120.0 . . ?
C16 C15 C20 120.0 . . ?
C16 C15 C29 118.1(11) . . ?
C20 C15 C29 121.8(11) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C17 C16 H16A 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C26 135.1(9) . . ?
C18 C17 C26 104.8(9) . . ?
N2 C18 C19 121.2(10) . . ?
N2 C18 C17 118.7(11) . . ?
C19 C18 C17 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C15 C20 H20A 120.0 . . ?
O1 C21 O2 124.6(16) . . ?
O1 C21 C22 100.9(14) . . ?
O2 C21 C22 135(2) . . ?
C23 C22 C27 120.0 . . ?
C23 C22 C21 113.8(11) . . ?
C27 C22 C21 126.0(11) . . ?
C22 C23 C24 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C25 C24 H24A 120.0 . . ?
C24 C25 C26 120.0 . . ?
C24 C25 N2 127.7(10) . . ?
C26 C25 N2 112.2(10) . . ?
C27 C26 C25 120.0 . . ?
C27 C26 C17 135.6(9) . . ?
C25 C26 C17 104.2(9) . . ?
C26 C27 C22 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C22 C27 H27A 120.0 . . ?
O3 C28 O4 123.9(19) . . ?
O3 C28 C8 118.8(18) . 12_554 ?
O4 C28 C8 116.6(17) . 12_554 ?
O8 C29 O7 125.4(19) . . ?
O8 C29 C15 119.2(17) . . ?
O7 C29 C15 115.2(15) . . ?
C31 C30 C35 120.0 . . ?
C31 C30 C38 111(5) . 9 ?
C35 C30 C38 125(4) . 9 ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C33 120.0 . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
N2 C33 C34 112.2(12) . . ?
N2 C33 C32 127.7(12) . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34A 120.0 . . ?
C33 C34 H34A 120.0 . . ?
C34 C35 C30 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C30 C35 H35A 120.0 . . ?
C37 C14 C40 120.0 . . ?
C37 C14 N1 112.2(17) . . ?
C40 C14 N1 127.8(17) . . ?
C39 C37 C14 120.0 . . ?
C39 C37 H37A 120.0 . . ?
C14 C37 H37A 120.0 . . ?
C38 C39 C37 120.0 . . ?
C38 C39 H39A 120.0 . . ?
C37 C39 H39A 120.0 . . ?
C39 C38 C36 120.0 . . ?
C39 C38 C30 112.3(16) . 5 ?
C36 C38 C30 127.5(16) . 5 ?
C38 C36 C40 120.0 . . ?
C38 C36 H36A 120.0 . . ?
C40 C36 H36A 120.0 . . ?
C36 C40 C14 120.0 . . ?
C36 C40 H40A 120.0 . . ?
C14 C40 H40A 120.0 . . ?

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
O8 Cd2 O2 C21 65(2) 18_655 . . . ?
O4 Cd2 O2 C21 -13(3) . . . . ?
O6 Cd2 O2 C21 -79(2) . . . . ?
O9 Cd2 O2 C21 164(2) . . . . ?
Cd1 Cd2 O2 C21 -5(2) . . . . ?
Cd1 O5 C1 O6 -13(4) . . . . ?
Cd1 O5 C1 C2 -172.3(15) . . . . ?
Cd2 O6 C1 O5 20(4) . . . . ?
Cd2 O6 C1 C2 -176.9(9) . . . . ?
O5 C1 C2 C3 -19(3) . . . . ?
O6 C1 C2 C3 175.9(12) . . . . ?
O5 C1 C2 C7 164(2) . . . . ?
O6 C1 C2 C7 -1(2) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -176.9(13) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C4 C10 -170.8(14) . . . . ?
C11 N1 C5 C6 -177.8(11) . . . . ?
C14 N1 C5 C6 -6(3) . . . . ?
C11 N1 C5 C4 8.0(18) . . . . ?
C14 N1 C5 C4 -180(2) . . . . ?
C3 C4 C5 N1 175.0(14) . . . . ?
C10 C4 C5 N1 -12.1(13) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C10 C4 C5 C6 172.9(11) . . . . ?
N1 C5 C6 C7 -173.5(18) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C1 C2 C7 C6 176.4(15) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C28 C8 C9 C10 176.5(14) 6 . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C4 -178.5(16) . . . . ?
C3 C4 C10 C11 -176.5(9) . . . . ?
C5 C4 C10 C11 11.8(9) . . . . ?
C3 C4 C10 C9 2(2) . . . . ?
C5 C4 C10 C9 -169.6(10) . . . . ?
C5 N1 C11 C12 172.4(12) . . . . ?
C14 N1 C11 C12 -1(3) . . . . ?
C5 N1 C11 C10 -0.6(18) . . . . ?
C14 N1 C11 C10 -174.2(15) . . . . ?
C9 C10 C11 N1 174.3(14) . . . . ?
C4 C10 C11 N1 -6.9(13) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C4 C10 C11 C12 178.8(12) . . . . ?
N1 C11 C12 C13 -172.2(19) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
C28 C8 C13 C12 -176.6(14) 6 . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C29 C15 C16 C17 -176.9(13) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C26 -177.6(15) . . . . ?
C33 N2 C18 C19 19(3) . . . . ?
C25 N2 C18 C19 -179.1(10) . . . . ?
C33 N2 C18 C17 -163.6(17) . . . . ?
C25 N2 C18 C17 -1.9(17) . . . . ?
C16 C17 C18 N2 -177.2(15) . . . . ?
C26 C17 C18 N2 1.1(14) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C26 C17 C18 C19 178.3(11) . . . . ?
N2 C18 C19 C20 177.1(16) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C15 0.0 . . . . ?
C16 C15 C20 C19 0.0 . . . . ?
C29 C15 C20 C19 176.8(13) . . . . ?
Cd1 O1 C21 O2 10(4) . . . . ?
Cd1 O1 C21 C22 -169.5(12) . . . . ?
Cd2 O2 C21 O1 -1(4) . . . . ?
Cd2 O2 C21 C22 178.4(16) . . . . ?
O1 C21 C22 C23 176.3(13) . . . . ?
O2 C21 C22 C23 -4(3) . . . . ?
O1 C21 C22 C27 -8(2) . . . . ?
O2 C21 C22 C27 172(2) . . . . ?
C27 C22 C23 C24 0.0 . . . . ?
C21 C22 C23 C24 175.9(15) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C26 0.0 . . . . ?
C23 C24 C25 N2 176.6(16) . . . . ?
C18 N2 C25 C24 -174.7(11) . . . . ?
C33 N2 C25 C24 -10(3) . . . . ?
C18 N2 C25 C26 2.1(16) . . . . ?
C33 N2 C25 C26 166.8(16) . . . . ?
C24 C25 C26 C27 0.0 . . . . ?
N2 C25 C26 C27 -177.1(14) . . . . ?
C24 C25 C26 C17 175.5(12) . . . . ?
N2 C25 C26 C17 -1.6(12) . . . . ?
C16 C17 C26 C27 -7(2) . . . . ?
C18 C17 C26 C27 174.9(11) . . . . ?
C16 C17 C26 C25 178.3(10) . . . . ?
C18 C17 C26 C25 0.5(9) . . . . ?
C25 C26 C27 C22 0.0 . . . . ?
C17 C26 C27 C22 -173.8(16) . . . . ?
C23 C22 C27 C26 0.0 . . . . ?
C21 C22 C27 C26 -175.4(17) . . . . ?
Cd1 O3 C28 O4 7(3) . . . . ?
Cd1 O3 C28 C8 177.1(10) . . . 12_554 ?
Cd2 O4 C28 O3 -1(3) . . . . ?
Cd2 O4 C28 C8 -170.4(10) . . . 12_554 ?
Cd2 O8 C29 O7 -17(4) 24_656 . . . ?
Cd2 O8 C29 C15 168.8(13) 24_656 . . . ?
Cd1 O7 C29 O8 -3(3) 24_656 . . . ?
Cd1 O7 C29 C15 171.3(10) 24_656 . . . ?
C16 C15 C29 O8 175.0(15) . . . . ?
C20 C15 C29 O8 -2(2) . . . . ?
C16 C15 C29 O7 0(2) . . . . ?
C20 C15 C29 O7 -176.7(13) . . . . ?
C35 C30 C31 C32 0.0 . . . . ?
C38 C30 C31 C32 158(7) 9 . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C18 N2 C33 C34 -73(3) . . . . ?
C25 N2 C33 C34 128.5(15) . . . . ?
C18 N2 C33 C32 103(2) . . . . ?
C25 N2 C33 C32 -56(3) . . . . ?
C31 C32 C33 N2 -175.7(19) . . . . ?
C31 C32 C33 C34 0.0 . . . . ?
N2 C33 C34 C35 176.3(16) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C30 0.0 . . . . ?
C31 C30 C35 C34 0.0 . . . . ?
C38 C30 C35 C34 -155(9) 9 . . . ?
C5 N1 C14 C37 -46(3) . . . . ?
C11 N1 C14 C37 125.4(16) . . . . ?
C5 N1 C14 C40 133(2) . . . . ?
C11 N1 C14 C40 -55(3) . . . . ?
C40 C14 C37 C39 0.0 . . . . ?
N1 C14 C37 C39 180(2) . . . . ?
C14 C37 C39 C38 0.0 . . . . ?
C37 C39 C38 C36 0.0 . . . . ?
C37 C39 C38 C30 -175.2(18) . . . 5 ?
C39 C38 C36 C40 0.0 . . . . ?
C30 C38 C36 C40 174(2) 5 . . . ?
C38 C36 C40 C14 0.0 . . . . ?
C37 C14 C40 C36 0.0 . . . . ?
N1 C14 C40 C36 -180(2) . . . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.102



