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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_SDMOF-1
_database_code_depnum_ccdc_archive 'CCDC 2260960'
loop_
_audit_author_name
_audit_author_address
'Zheng Niu'
;Soochow university
China
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H16 Cu N O4, 2(H2 O)'
_chemical_formula_sum            'C15 H20 Cu N O6'
_chemical_formula_weight         373.86
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -2.9167 3.6935 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.5103(10)
_cell_length_b                   14.0161(9)
_cell_length_c                   15.4240(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3136.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      73.31
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.578
_shelx_estimated_absorpt_T_min   0.435
_exptl_absorpt_coefficient_mu    7.689
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.5220
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1653 before and 0.0994 after correction.
The Ratio of minimum to maximum transmission is 0.6926.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0861
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            34607
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.096
_diffrn_reflns_theta_min         4.559
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_diffrn_source_current           3.15
_diffrn_source_power             0.220122
_diffrn_source_voltage           69.88
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2811
_reflns_number_total             3294
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.300
_refine_diff_density_min         -1.564
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3294
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0895
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+64.4254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O1W-H1WB = O1W-H1WA
 0.87 with sigma of 0.002
 O3W-H3WA = O3W-H3WB
 0.87 with sigma of 0.002
 O2W-H2WA = O2W-H2WB
 0.87 with sigma of 0.002
 H3WB-H3WA
 1.376 with sigma of 0.002
 H1WA-H1WB
 1.376 with sigma of 0.002
 H2WA-H2WB
 1.376 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C7 \\sim C2 \\sim C1: within 3A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 3A
C4 \\sim C5: within 2A with sigma of 0.005 and sigma for terminal atoms of 0.01
within 2A
Uanis(C16) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C11, C13, C12, C1, C14, C10, C3, C5, C2, C4, C7, C8, C6, C16, C15, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Fixed Sof: H1WA(0.5) H1WB(0.5) H3WA(0.5) H3WB(0.5)
6.a Riding coordinates:
 O3W(H3WA,H3WB), O2W(H2WA,H2WB)
6.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C6(H6A,H6B), C9(H9A,H9B)
6.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C16(H16), C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu2 Cu 0.000000 0.18972(8) 0.250000 0.0043(3) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.37579(8) 0.750000 0.0049(3) Uani 1 2 d S T P . .
O1 O 0.4431(3) 0.3628(3) 0.6354(3) 0.0150(10) Uani 1 1 d . . . . .
O4 O 0.1243(3) 0.3590(3) 0.3044(3) 0.0166(10) Uani 1 1 d . . . . .
O2 O 0.4212(3) 0.2052(3) 0.6478(3) 0.0202(11) Uani 1 1 d . . . . .
O3 O 0.1085(4) 0.2014(3) 0.3267(3) 0.0215(11) Uani 1 1 d . . . . .
N1 N 0.500000 0.5280(5) 0.750000 0.0093(15) Uani 1 2 d S T P . .
N2 N 0.500000 1.0341(6) 0.750000 0.0197(18) Uani 1 2 d S T P . .
C11 C 0.5384(4) 0.5793(5) 0.8152(4) 0.0119(12) Uani 1 1 d . . . . .
H11 H 0.566566 0.545766 0.861715 0.014 Uiso 1 1 calc R U . . .
C13 C 0.500000 0.7301(7) 0.750000 0.0130(15) Uani 1 2 d S T P . .
C12 C 0.5385(4) 0.6777(5) 0.8176(4) 0.0126(12) Uani 1 1 d . . . . .
H12 H 0.565114 0.709861 0.865713 0.015 Uiso 1 1 calc R U . . .
C1 C 0.4091(4) 0.2841(4) 0.6096(4) 0.0096(10) Uani 1 1 d . U . . .
C14 C 0.500000 0.8364(7) 0.750000 0.0175(15) Uani 1 2 d S T P . .
C10 C 0.1485(4) 0.2808(5) 0.3389(4) 0.0108(11) Uani 1 1 d . . . . .
C3 C 0.3483(5) 0.3797(5) 0.4813(4) 0.0155(12) Uani 1 1 d . . . . .
H3A H 0.412763 0.395074 0.465793 0.019 Uiso 1 1 calc R U . . .
H3B H 0.323692 0.432351 0.517358 0.019 Uiso 1 1 calc R U . . .
C5 C 0.2249(4) 0.2828(5) 0.4063(4) 0.0113(10) Uani 1 1 d . U . . .
C2 C 0.3450(4) 0.2857(4) 0.5324(4) 0.0098(9) Uani 1 1 d . U . . .
C4 C 0.2894(5) 0.3688(5) 0.3979(4) 0.0162(11) Uani 1 1 d . U . . .
H4A H 0.252656 0.427440 0.388498 0.019 Uiso 1 1 calc R U . . .
H4B H 0.330432 0.360058 0.347214 0.019 Uiso 1 1 calc R U . . .
C7 C 0.3646(4) 0.2025(5) 0.4699(4) 0.0130(10) Uani 1 1 d . U . . .
H7A H 0.371860 0.142619 0.503236 0.016 Uiso 1 1 calc R U . . .
H7B H 0.422661 0.214683 0.438120 0.016 Uiso 1 1 calc R U . . .
C8 C 0.2471(4) 0.2734(5) 0.5682(4) 0.0150(12) Uani 1 1 d . . . . .
H8A H 0.236395 0.319487 0.615731 0.018 Uiso 1 1 calc R U . . .
H8B H 0.239611 0.208166 0.591788 0.018 Uiso 1 1 calc R U . . .
C6 C 0.2841(4) 0.1921(5) 0.4049(4) 0.0144(12) Uani 1 1 d . . . . .
H6A H 0.308829 0.181693 0.345779 0.017 Uiso 1 1 calc R U . . .
H6B H 0.245900 0.136238 0.420646 0.017 Uiso 1 1 calc R U . . .
C16 C 0.5581(6) 0.9860(6) 0.7981(6) 0.0330(15) Uani 1 1 d . U . . .
H16 H 0.599962 1.020150 0.833829 0.040 Uiso 1 1 calc R U . . .
C15 C 0.5609(6) 0.8875(6) 0.7987(6) 0.0311(14) Uani 1 1 d . U . . .
H15 H 0.605336 0.855260 0.833227 0.037 Uiso 1 1 calc R U . . .
C9 C 0.1764(4) 0.2903(5) 0.4950(4) 0.0161(12) Uani 1 1 d . . . . .
H9A H 0.126643 0.242101 0.498675 0.019 Uiso 1 1 calc R U . . .
H9B H 0.148399 0.354269 0.501435 0.019 Uiso 1 1 calc R U . . .
O1W O 0.250000 0.500000 0.6968(6) 0.040(2) Uani 1 2 d DS T P . .
H1WA H 0.290(4) 0.473(6) 0.731(4) 0.060 Uiso 0.5 1 d D U P . .
H1WB H 0.210(4) 0.527(6) 0.731(4) 0.060 Uiso 0.5 1 d D U P . .
O3W O 0.250000 0.000000 0.5601(9) 0.071(3) Uani 1 2 d DS T P . .
H3WA H 0.226160 -0.023460 0.512900 0.106 Uiso 0.5 1 d DR U P . .
H3WB H 0.284910 -0.045440 0.580020 0.106 Uiso 0.5 1 d DR U P . .
O2W O 0.5799(7) 0.0544(6) 0.5227(6) 0.072(3) Uani 1 1 d D . . . .
H2WA H 0.639033 0.063647 0.518547 0.108 Uiso 1 1 d DR U . . .
H2WB H 0.568443 0.058167 0.577927 0.108 Uiso 1 1 d DR 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
Cu2 Cu1 2.6080(16) 6_556 ?
Cu2 O2 1.959(5) 8_655 ?
Cu2 O2 1.959(5) 6_556 ?
Cu2 O3 1.976(5) 3 ?
Cu2 O3 1.976(5) . ?
Cu2 N2 2.181(8) 6_546 ?
Cu1 O1 1.959(4) . ?
Cu1 O1 1.959(4) 3_656 ?
Cu1 O4 2.002(5) 8_656 ?
Cu1 O4 2.002(5) 6_656 ?
Cu1 N1 2.134(7) . ?
O1 C1 1.271(8) . ?
O4 C10 1.268(8) . ?
O2 C1 1.266(8) . ?
O3 C10 1.269(8) . ?
N1 C11 1.356(7) . ?
N1 C11 1.356(7) 3_656 ?
N2 C16 1.310(10) . ?
N2 C16 1.310(10) 3_656 ?
C11 H11 0.9500 . ?
C11 C12 1.379(9) . ?
C13 C12 1.393(8) . ?
C13 C12 1.393(8) 3_656 ?
C13 C14 1.490(14) . ?
C12 H12 0.9500 . ?
C1 C2 1.512(8) . ?
C14 C15 1.363(10) . ?
C14 C15 1.363(10) 3_656 ?
C10 C5 1.520(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.536(8) . ?
C3 C4 1.552(9) . ?
C5 C4 1.532(9) . ?
C5 C6 1.535(8) . ?
C5 C9 1.542(9) . ?
C2 C7 1.539(8) . ?
C2 C8 1.533(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.546(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.543(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C15 1.381(12) . ?
C15 H15 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O1W H1WA 0.870(2) . ?
O1W H1WB 0.870(2) . ?
O3W H3WA 0.8700 . ?
O3W H3WA 0.8700 2 ?
O3W H3WB 0.8701 . ?
O3W H3WB 0.8701 2 ?
O2W H2WA 0.8698 . ?
O2W H2WB 0.8699 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu2 Cu1 83.65(14) 6_556 6_556 ?
O2 Cu2 Cu1 83.65(14) 8_655 6_556 ?
O2 Cu2 O2 167.3(3) 8_655 6_556 ?
O2 Cu2 O3 88.5(2) 8_655 3 ?
O2 Cu2 O3 88.5(2) 6_556 . ?
O2 Cu2 O3 90.4(2) 6_556 3 ?
O2 Cu2 O3 90.4(2) 8_655 . ?
O2 Cu2 N2 96.35(14) 6_556 6_546 ?
O2 Cu2 N2 96.35(14) 8_655 6_546 ?
O3 Cu2 Cu1 85.24(14) . 6_556 ?
O3 Cu2 Cu1 85.24(14) 3 6_556 ?
O3 Cu2 O3 170.5(3) 3 . ?
O3 Cu2 N2 94.76(14) . 6_546 ?
O3 Cu2 N2 94.76(14) 3 6_546 ?
N2 Cu2 Cu1 180.0 6_546 6_556 ?
O1 Cu1 Cu2 84.65(13) 3_656 6_656 ?
O1 Cu1 Cu2 84.65(13) . 6_656 ?
O1 Cu1 O1 169.3(3) . 3_656 ?
O1 Cu1 O4 89.3(2) . 8_656 ?
O1 Cu1 O4 89.3(2) 3_656 6_656 ?
O1 Cu1 O4 89.5(2) 3_656 8_656 ?
O1 Cu1 O4 89.5(2) . 6_656 ?
O1 Cu1 N1 95.35(13) 3_656 . ?
O1 Cu1 N1 95.35(13) . . ?
O4 Cu1 Cu2 83.25(14) 6_656 6_656 ?
O4 Cu1 Cu2 83.25(14) 8_656 6_656 ?
O4 Cu1 O4 166.5(3) 8_656 6_656 ?
O4 Cu1 N1 96.75(14) 6_656 . ?
O4 Cu1 N1 96.75(14) 8_656 . ?
N1 Cu1 Cu2 180.0 . 6_656 ?
C1 O1 Cu1 121.8(4) . . ?
C10 O4 Cu1 121.8(4) . 6_556 ?
C1 O2 Cu2 123.5(4) . 6_656 ?
C10 O3 Cu2 121.7(4) . . ?
C11 N1 Cu1 122.0(4) . . ?
C11 N1 Cu1 122.0(4) 3_656 . ?
C11 N1 C11 116.0(8) 3_656 . ?
C16 N2 Cu2 121.0(5) . 6_666 ?
C16 N2 Cu2 121.0(5) 3_656 6_666 ?
C16 N2 C16 118.0(10) . 3_656 ?
N1 C11 H11 118.3 . . ?
N1 C11 C12 123.4(6) . . ?
C12 C11 H11 118.3 . . ?
C12 C13 C12 116.3(9) 3_656 . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 C14 121.8(4) 3_656 . ?
C11 C12 C13 120.4(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
O1 C1 C2 118.2(5) . . ?
O2 C1 O1 123.9(5) . . ?
O2 C1 C2 117.7(5) . . ?
C15 C14 C13 121.7(5) . . ?
C15 C14 C13 121.7(5) 3_656 . ?
C15 C14 C15 116.7(11) 3_656 . ?
O4 C10 O3 124.6(6) . . ?
O4 C10 C5 118.3(5) . . ?
O3 C10 C5 116.8(5) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
C2 C3 C4 108.9(5) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C10 C5 C4 113.7(5) . . ?
C10 C5 C6 112.5(5) . . ?
C10 C5 C9 106.0(5) . . ?
C4 C5 C6 108.0(5) . . ?
C4 C5 C9 107.5(5) . . ?
C6 C5 C9 108.9(5) . . ?
C1 C2 C3 113.4(5) . . ?
C1 C2 C7 111.6(5) . . ?
C1 C2 C8 106.6(5) . . ?
C3 C2 C7 108.8(5) . . ?
C8 C2 C3 108.1(5) . . ?
C8 C2 C7 108.1(5) . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
C5 C4 C3 110.1(5) . . ?
C5 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
H4A C4 H4B 108.2 . . ?
C2 C7 H7A 109.7 . . ?
C2 C7 H7B 109.7 . . ?
C2 C7 C6 109.8(5) . . ?
H7A C7 H7B 108.2 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C2 C8 H8A 109.8 . . ?
C2 C8 H8B 109.8 . . ?
C2 C8 C9 109.6(5) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C5 C6 C7 109.6(5) . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
C7 C6 H6A 109.8 . . ?
C7 C6 H6B 109.8 . . ?
H6A C6 H6B 108.2 . . ?
N2 C16 H16 118.7 . . ?
N2 C16 C15 122.5(8) . . ?
C15 C16 H16 118.7 . . ?
C14 C15 C16 120.1(8) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C5 C9 C8 109.6(5) . . ?
C5 C9 H9A 109.8 . . ?
C5 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
H1WA O1W H1WB 104.5(3) . . ?
H3WA O3W H3WA 66.5 . 2 ?
H3WA O3W H3WB 104.5 2 2 ?
H3WA O3W H3WB 104.5 . . ?
H3WA O3W H3WB 109.9 . 2 ?
H3WB O3W H3WA 109.9 . 2 ?
H3WB O3W H3WB 138.6 . 2 ?
H2WA O2W H2WB 104.6 . . ?

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
Cu2 O2 C1 O1 -3.4(9) 6_656 . . . ?
Cu2 O2 C1 C2 -178.9(4) 6_656 . . . ?
Cu2 O3 C10 O4 0.0(9) . . . . ?
Cu2 O3 C10 C5 173.9(4) . . . . ?
Cu2 N2 C16 C15 -179.1(6) 6_666 . . . ?
Cu1 O1 C1 O2 -11.6(9) . . . . ?
Cu1 O1 C1 C2 163.9(4) . . . . ?
Cu1 O4 C10 O3 16.4(9) 6_556 . . . ?
Cu1 O4 C10 C5 -157.5(4) 6_556 . . . ?
Cu1 N1 C11 C12 -179.2(5) . . . . ?
O1 C1 C2 C3 14.4(8) . . . . ?
O1 C1 C2 C7 137.8(6) . . . . ?
O1 C1 C2 C8 -104.4(6) . . . . ?
O4 C10 C5 C4 -24.0(8) . . . . ?
O4 C10 C5 C6 -147.2(6) . . . . ?
O4 C10 C5 C9 93.9(7) . . . . ?
O2 C1 C2 C3 -169.8(6) . . . . ?
O2 C1 C2 C7 -46.4(7) . . . . ?
O2 C1 C2 C8 71.4(7) . . . . ?
O3 C10 C5 C4 161.7(6) . . . . ?
O3 C10 C5 C6 38.5(8) . . . . ?
O3 C10 C5 C9 -80.4(7) . . . . ?
N1 C11 C12 C13 -1.5(9) . . . . ?
N2 C16 C15 C14 -1.9(13) . . . . ?
C11 N1 C11 C12 0.8(5) 3_656 . . . ?
C13 C14 C15 C16 -179.1(6) . . . . ?
C12 C13 C12 C11 0.7(4) 3_656 . . . ?
C12 C13 C14 C15 -158.6(5) . . . 3_656 ?
C12 C13 C14 C15 21.4(5) . . . . ?
C12 C13 C14 C15 -158.6(5) 3_656 . . . ?
C12 C13 C14 C15 21.4(5) 3_656 . . 3_656 ?
C1 C2 C7 C6 166.3(5) . . . . ?
C1 C2 C8 C9 171.0(5) . . . . ?
C14 C13 C12 C11 -179.3(4) . . . . ?
C10 C5 C4 C3 165.4(5) . . . . ?
C10 C5 C6 C7 175.7(5) . . . . ?
C10 C5 C9 C8 169.2(5) . . . . ?
C3 C2 C7 C6 -67.7(6) . . . . ?
C3 C2 C8 C9 48.8(7) . . . . ?
C2 C3 C4 C5 17.2(7) . . . . ?
C2 C7 C6 C5 15.7(7) . . . . ?
C2 C8 C9 C5 17.5(7) . . . . ?
C4 C3 C2 C1 173.1(5) . . . . ?
C4 C3 C2 C7 48.2(7) . . . . ?
C4 C3 C2 C8 -69.0(6) . . . . ?
C4 C5 C6 C7 49.3(7) . . . . ?
C4 C5 C9 C8 -68.8(7) . . . . ?
C7 C2 C8 C9 -68.8(6) . . . . ?
C8 C2 C7 C6 49.4(7) . . . . ?
C6 C5 C4 C3 -69.0(7) . . . . ?
C6 C5 C9 C8 47.9(7) . . . . ?
C16 N2 C16 C15 0.9(6) 3_656 . . . ?
C15 C14 C15 C16 0.9(6) 3_656 . . . ?
C9 C5 C4 C3 48.4(7) . . . . ?
C9 C5 C6 C7 -67.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_SDMOF-1@C2H2
_database_code_depnum_ccdc_archive 'CCDC 2260961'
loop_
_audit_author_name
_audit_author_address
'Zheng Niu'
;Soochow university
China
;
_audit_update_record             
;
2023-05-05 deposited with the CCDC.	2023-06-22 downloaded from the CCDC.
;
_audit_creation_date             2023-03-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6383)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 Cu2 N2 O8, 0.5(C2 H2)'
_chemical_formula_sum            'C31 H33 Cu2 N2 O8'
_chemical_formula_weight         688.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           73
_space_group_name_H-M_alt        'I b c a'
_space_group_name_Hall           '-I 2b 2c'
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'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-x+1/2, y+1, -z+1'
'x+1, -y+1, -z+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'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'x+1/2, -y, z'
'-x, y, z+1/2'

_cell_length_a                   14.429(3)
_cell_length_b                   15.544(3)
_cell_length_c                   28.110(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6305(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9927
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      60.46
_cell_measurement_theta_min      2.74
_shelx_estimated_absorpt_T_max   0.518
_shelx_estimated_absorpt_T_min   0.396
_exptl_absorpt_coefficient_mu    7.572
_exptl_absorpt_correction_T_max  0.7519
_exptl_absorpt_correction_T_min  0.5585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1199 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7428.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2840
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_Laue_measured_fraction_full 0.907
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            13404
_diffrn_reflns_point_group_measured_fraction_full 0.907
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.624
_diffrn_reflns_theta_min         2.735
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.907
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_device_type  'Bruker VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           3.57
_diffrn_source_power             0.2494002
_diffrn_source_voltage           69.86
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2818
_reflns_number_total             3321
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0408
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0636P)²+7.7492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1157
_refine_ls_wR_factor_ref         0.1204
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C17-C17_$1
 1.15 with sigma of 0.02
3. Others
 Fixed Sof: C17(0.5) H17(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C7(H7A,H7B), C5(H5A,H5B), C6(H6A,H6B), C3(H3A,H3B), C9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C15(H15), C16(H16)
4.c :
 C17(H17)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu2 Cu 1.000000 0.250000 0.65431(2) 0.00983(14) Uani 1 2 d S T P . .
Cu1 Cu 0.500000 0.750000 0.56127(2) 0.00978(14) Uani 1 2 d S T P . .
O1 O 0.56926(12) 0.64133(10) 0.56686(5) 0.0234(4) Uani 1 1 d . . . . .
O2 O 0.57074(13) 0.64287(11) 0.64619(5) 0.0249(4) Uani 1 1 d . . . . .
O4 O 0.88404(11) 0.31560(11) 0.56968(5) 0.0238(4) Uani 1 1 d . . . . .
O3 O 0.88523(11) 0.31712(12) 0.64892(5) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.500000 0.750000 0.48426(10) 0.0141(5) Uani 1 2 d S T P . .
N2 N 0.500000 0.750000 0.23158(10) 0.0168(6) Uani 1 2 d S T P . .
C13 C 0.500000 0.750000 0.38426(12) 0.0146(6) Uani 1 2 d S T P . .
C12 C 0.54083(15) 0.68367(14) 0.41010(7) 0.0170(4) Uani 1 1 d . . . . .
H12 H 0.569196 0.636763 0.394065 0.020 Uiso 1 1 calc R U . . .
C14 C 0.500000 0.750000 0.33143(11) 0.0148(6) Uani 1 2 d S T P . .
C10 C 0.53985(15) 0.68650(13) 0.45944(7) 0.0170(4) Uani 1 1 d . . . . .
H10 H 0.568914 0.641104 0.476448 0.020 Uiso 1 1 calc R U . . .
C1 C 0.59311(14) 0.61138(13) 0.60663(7) 0.0136(4) Uani 1 1 d . . . . .
C15 C 0.42617(17) 0.78287(18) 0.30545(8) 0.0262(5) Uani 1 1 d . . . . .
H15 H 0.373845 0.806183 0.321409 0.031 Uiso 1 1 calc R U . . .
C11 C 0.85351(14) 0.34015(13) 0.60915(7) 0.0134(4) Uani 1 1 d . . . . .
C4 C 0.77727(14) 0.40779(14) 0.60887(7) 0.0138(4) Uani 1 1 d . . . . .
C2 C 0.64982(16) 0.47876(14) 0.56160(8) 0.0215(5) Uani 1 1 d . . . . .
H2A H 0.673142 0.511870 0.533994 0.026 Uiso 1 1 calc R U . . .
H2B H 0.584219 0.463634 0.555539 0.026 Uiso 1 1 calc R U . . .
C8 C 0.65713(15) 0.53354(13) 0.60704(7) 0.0137(4) Uani 1 1 d . . . . .
C16 C 0.42908(17) 0.78155(17) 0.25613(8) 0.0268(5) Uani 1 1 d . . . . .
H16 H 0.377819 0.804348 0.239078 0.032 Uiso 1 1 calc R U . . .
C7 C 0.64071(16) 0.47481(15) 0.65053(8) 0.0213(5) Uani 1 1 d . . . . .
H7A H 0.582241 0.442343 0.646358 0.026 Uiso 1 1 calc R U . . .
H7B H 0.635184 0.510231 0.679661 0.026 Uiso 1 1 calc R U . . .
C5 C 0.72282(17) 0.41133(16) 0.65570(8) 0.0238(5) Uani 1 1 d . . . . .
H5A H 0.764079 0.430461 0.681780 0.029 Uiso 1 1 calc R U . . .
H5B H 0.699191 0.353311 0.663688 0.029 Uiso 1 1 calc R U . . .
C6 C 0.82610(16) 0.49486(15) 0.60228(9) 0.0224(5) Uani 1 1 d . . . . .
H6A H 0.852325 0.498556 0.569803 0.027 Uiso 1 1 calc R U . . .
H6B H 0.877635 0.500073 0.625356 0.027 Uiso 1 1 calc R U . . .
C3 C 0.70805(16) 0.39562(15) 0.56800(8) 0.0236(5) Uani 1 1 d . . . . .
H3A H 0.666563 0.346550 0.575110 0.028 Uiso 1 1 calc R U . . .
H3B H 0.741876 0.382701 0.538207 0.028 Uiso 1 1 calc R U . . .
C9 C 0.75619(16) 0.56859(15) 0.61006(8) 0.0219(5) Uani 1 1 d . . . . .
H9A H 0.766500 0.595019 0.641662 0.026 Uiso 1 1 calc R U . . .
H9B H 0.765402 0.613482 0.585529 0.026 Uiso 1 1 calc R U . . .
C17 C 0.4589(8) 0.5233(5) 0.7337(3) 0.088(3) Uani 0.5 1 d D . P . .
H17 H 0.458882 0.561166 0.707194 0.106 Uiso 0.5 1 calc R U P . .


_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
Cu2 Cu1 2.6152(8) 15_565 ?
Cu2 O2 1.9665(16) 12_755 ?
Cu2 O2 1.9665(16) 15_565 ?
Cu2 O3 1.9630(16) . ?
Cu2 O3 1.9630(16) 6_654 ?
Cu2 N2 2.172(3) 5_545 ?
Cu1 O1 1.9689(15) 6_564 ?
Cu1 O1 1.9689(15) . ?
Cu1 O4 1.9736(15) 12_765 ?
Cu1 O4 1.9736(15) 15_465 ?
Cu1 N1 2.165(3) . ?
O1 C1 1.259(2) . ?
O2 C1 1.257(2) . ?
O4 C11 1.253(2) . ?
O3 C11 1.260(2) . ?
N1 C10 1.338(3) 6_564 ?
N1 C10 1.338(3) . ?
N2 C16 1.328(3) . ?
N2 C16 1.328(3) 6_564 ?
C13 C12 1.392(3) . ?
C13 C12 1.392(3) 6_564 ?
C13 C14 1.485(5) . ?
C12 H12 0.9500 . ?
C12 C10 1.387(3) . ?
C14 C15 1.389(3) . ?
C14 C15 1.389(3) 6_564 ?
C10 H10 0.9500 . ?
C1 C8 1.522(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.387(3) . ?
C11 C4 1.522(3) . ?
C4 C5 1.534(3) . ?
C4 C6 1.537(3) . ?
C4 C3 1.534(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C8 1.539(3) . ?
C2 C3 1.552(3) . ?
C8 C7 1.544(3) . ?
C8 C9 1.532(3) . ?
C16 H16 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C5 1.549(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C9 1.542(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C17 C17 1.167(13) 8_456 ?
C17 H17 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
O2 Cu2 Cu1 83.34(5) 15_565 15_565 ?
O2 Cu2 Cu1 83.34(5) 12_755 15_565 ?
O2 Cu2 O2 166.67(9) 12_755 15_565 ?
O2 Cu2 N2 96.66(5) 15_565 5_545 ?
O2 Cu2 N2 96.66(5) 12_755 5_545 ?
O3 Cu2 Cu1 85.57(4) 6_654 15_565 ?
O3 Cu2 Cu1 85.57(4) . 15_565 ?
O3 Cu2 O2 88.79(7) 6_654 12_755 ?
O3 Cu2 O2 90.19(7) . 12_755 ?
O3 Cu2 O2 90.19(7) 6_654 15_565 ?
O3 Cu2 O2 88.79(7) . 15_565 ?
O3 Cu2 O3 171.14(9) . 6_654 ?
O3 Cu2 N2 94.43(4) . 5_545 ?
O3 Cu2 N2 94.43(4) 6_654 5_545 ?
N2 Cu2 Cu1 180.0 5_545 15_565 ?
O1 Cu1 Cu2 85.42(4) . 15_465 ?
O1 Cu1 Cu2 85.42(4) 6_564 15_465 ?
O1 Cu1 O1 170.84(9) . 6_564 ?
O1 Cu1 O4 90.20(7) . 12_765 ?
O1 Cu1 O4 90.20(7) 6_564 15_465 ?
O1 Cu1 O4 88.71(7) 6_564 12_765 ?
O1 Cu1 O4 88.71(7) . 15_465 ?
O1 Cu1 N1 94.58(4) 6_564 . ?
O1 Cu1 N1 94.58(4) . . ?
O4 Cu1 Cu2 83.12(4) 12_765 15_465 ?
O4 Cu1 Cu2 83.12(4) 15_465 15_465 ?
O4 Cu1 O4 166.24(9) 12_765 15_465 ?
O4 Cu1 N1 96.88(4) 12_765 . ?
O4 Cu1 N1 96.88(4) 15_465 . ?
N1 Cu1 Cu2 180.0 . 15_465 ?
C1 O1 Cu1 121.80(14) . . ?
C1 O2 Cu2 124.44(14) . 15_465 ?
C11 O4 Cu1 124.15(14) . 15_565 ?
C11 O3 Cu2 121.73(14) . . ?
C10 N1 Cu1 121.41(14) . . ?
C10 N1 Cu1 121.41(14) 6_564 . ?
C10 N1 C10 117.2(3) 6_564 . ?
C16 N2 Cu2 121.31(15) . 5_454 ?
C16 N2 Cu2 121.31(15) 6_564 5_454 ?
C16 N2 C16 117.4(3) . 6_564 ?
C12 C13 C12 117.1(3) . 6_564 ?
C12 C13 C14 121.46(15) 6_564 . ?
C12 C13 C14 121.46(15) . . ?
C13 C12 H12 120.2 . . ?
C10 C12 C13 119.6(2) . . ?
C10 C12 H12 120.2 . . ?
C15 C14 C13 121.72(15) . . ?
C15 C14 C13 121.72(15) 6_564 . ?
C15 C14 C15 116.6(3) 6_564 . ?
N1 C10 C12 123.3(2) . . ?
N1 C10 H10 118.4 . . ?
C12 C10 H10 118.4 . . ?
O1 C1 C8 117.82(17) . . ?
O2 C1 O1 124.8(2) . . ?
O2 C1 C8 117.29(17) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 H15 120.1 . . ?
O4 C11 O3 124.8(2) . . ?
O4 C11 C4 117.39(17) . . ?
O3 C11 C4 117.61(17) . . ?
C11 C4 C5 113.00(16) . . ?
C11 C4 C6 106.12(17) . . ?
C11 C4 C3 112.91(17) . . ?
C5 C4 C6 107.85(18) . . ?
C5 C4 C3 108.28(19) . . ?
C3 C4 C6 108.47(17) . . ?
H2A C2 H2B 108.3 . . ?
C8 C2 H2A 109.9 . . ?
C8 C2 H2B 109.9 . . ?
C8 C2 C3 109.10(17) . . ?
C3 C2 H2A 109.9 . . ?
C3 C2 H2B 109.9 . . ?
C1 C8 C2 113.07(16) . . ?
C1 C8 C7 112.52(16) . . ?
C1 C8 C9 106.49(17) . . ?
C2 C8 C7 108.64(19) . . ?
C9 C8 C2 107.85(17) . . ?
C9 C8 C7 108.04(17) . . ?
N2 C16 C15 123.2(2) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
C8 C7 C5 109.49(18) . . ?
H7A C7 H7B 108.2 . . ?
C5 C7 H7A 109.8 . . ?
C5 C7 H7B 109.8 . . ?
C4 C5 C7 109.52(18) . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
C7 C5 H5A 109.8 . . ?
C7 C5 H5B 109.8 . . ?
H5A C5 H5B 108.2 . . ?
C4 C6 H6A 109.7 . . ?
C4 C6 H6B 109.7 . . ?
C4 C6 C9 109.72(19) . . ?
H6A C6 H6B 108.2 . . ?
C9 C6 H6A 109.7 . . ?
C9 C6 H6B 109.7 . . ?
C4 C3 C2 109.68(17) . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
C8 C9 C6 109.76(18) . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
C6 C9 H9A 109.7 . . ?
C6 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
C17 C17 H17 180.0 8_456 . ?

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 -4.0(3) 15_465 . . . ?
Cu2 O2 C1 C8 173.27(14) 15_465 . . . ?
Cu2 O3 C11 O4 8.5(3) . . . . ?
Cu2 O3 C11 C4 -166.77(14) . . . . ?
Cu2 N2 C16 C15 -180.0(2) 5_454 . . . ?
Cu1 O1 C1 O2 5.1(3) . . . . ?
Cu1 O1 C1 C8 -172.12(14) . . . . ?
Cu1 O4 C11 O3 -9.9(3) 15_565 . . . ?
Cu1 O4 C11 C4 165.37(14) 15_565 . . . ?
Cu1 N1 C10 C12 179.51(16) . . . . ?
O1 C1 C8 C2 -25.6(3) . . . . ?
O1 C1 C8 C7 -149.1(2) . . . . ?
O1 C1 C8 C9 92.7(2) . . . . ?
O2 C1 C8 C2 157.0(2) . . . . ?
O2 C1 C8 C7 33.4(3) . . . . ?
O2 C1 C8 C9 -84.7(2) . . . . ?
O4 C11 C4 C5 160.6(2) . . . . ?
O4 C11 C4 C6 -81.4(2) . . . . ?
O4 C11 C4 C3 37.3(3) . . . . ?
O3 C11 C4 C5 -23.8(3) . . . . ?
O3 C11 C4 C6 94.2(2) . . . . ?
O3 C11 C4 C3 -147.1(2) . . . . ?
C13 C12 C10 N1 1.0(3) . . . . ?
C13 C14 C15 C16 -179.99(19) . . . . ?
C12 C13 C12 C10 -0.45(15) 6_564 . . . ?
C12 C13 C14 C15 145.37(18) 6_564 . . 6_564 ?
C12 C13 C14 C15 -34.63(18) 6_564 . . . ?
C12 C13 C14 C15 -34.63(18) . . . 6_564 ?
C12 C13 C14 C15 145.37(18) . . . . ?
C14 C13 C12 C10 179.55(15) . . . . ?
C14 C15 C16 N2 0.0(4) . . . . ?
C10 N1 C10 C12 -0.49(16) 6_564 . . . ?
C1 C8 C7 C5 -165.62(19) . . . . ?
C1 C8 C9 C6 -170.65(17) . . . . ?
C15 C14 C15 C16 0.02(19) 6_564 . . . ?
C11 C4 C5 C7 -174.20(19) . . . . ?
C11 C4 C6 C9 -170.45(17) . . . . ?
C11 C4 C3 C2 -164.61(18) . . . . ?
C4 C6 C9 C8 -16.8(2) . . . . ?
C2 C8 C7 C5 68.4(2) . . . . ?
C2 C8 C9 C6 -49.0(2) . . . . ?
C8 C2 C3 C4 -18.3(3) . . . . ?
C8 C7 C5 C4 -17.3(3) . . . . ?
C16 N2 C16 C15 0.0(2) 6_564 . . . ?
C7 C8 C9 C6 68.3(2) . . . . ?
C5 C4 C6 C9 -49.1(2) . . . . ?
C5 C4 C3 C2 69.5(2) . . . . ?
C6 C4 C5 C7 68.8(2) . . . . ?
C6 C4 C3 C2 -47.3(2) . . . . ?
C3 C4 C5 C7 -48.4(3) . . . . ?
C3 C4 C6 C9 68.0(2) . . . . ?
C3 C2 C8 C1 -173.08(18) . . . . ?
C3 C2 C8 C7 -47.4(2) . . . . ?
C3 C2 C8 C9 69.4(2) . . . . ?
C9 C8 C7 C5 -48.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
