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

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

data_R-1-Cu
_database_code_depnum_ccdc_archive 'CCDC 2216907'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H17 Cu N5 O6'
_chemical_formula_sum            'C16 H17 Cu N5 O6'
_chemical_formula_weight         438.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.4167(9)
_cell_length_b                   9.0382(8)
_cell_length_c                   19.3517(16)
_cell_angle_alpha                90
_cell_angle_beta                 105.2740(10)
_cell_angle_gamma                90
_cell_volume                     1757.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.290
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16980
_diffrn_reflns_av_unetI/netI     0.0666
_diffrn_reflns_av_R_equivalents  0.0101
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.027
_diffrn_reflns_theta_max         28.418
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7876
_reflns_number_gt                6757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.994
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0392P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.033(14)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         7876
_refine_ls_number_parameters     510
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.0816
_refine_ls_wR_factor_gt          0.0798
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
C1 C 0.1213(6) 0.4089(6) 0.6427(3) 0.0218(12) Uani 1 1 d . . . . .
H1 H 0.0367 0.3874 0.6140 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1860(6) 0.3074(6) 0.6944(2) 0.0252(12) Uani 1 1 d . . . . .
H2 H 0.1443 0.2179 0.6982 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3644(5) 0.4621(6) 0.7288(2) 0.0210(11) Uani 1 1 d . . . . .
H3 H 0.4476 0.4850 0.7587 0.025 Uiso 1 1 calc R U . . .
C4 C 0.3042(5) 0.5619(6) 0.6752(2) 0.0188(10) Uani 1 1 d . . . . .
C5 C 0.3681(5) 0.6956(6) 0.6555(2) 0.0193(10) Uani 1 1 d . . . . .
C6 C 0.4999(5) 0.7351(5) 0.6870(2) 0.0191(11) Uani 1 1 d . . . . .
H6 H 0.5503 0.6821 0.7260 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5553(5) 0.8534(6) 0.6601(2) 0.0223(11) Uani 1 1 d . . . . .
C8 C 0.4782(5) 0.9275(6) 0.5985(2) 0.0208(11) Uani 1 1 d . . . . .
C9 C 0.3456(5) 0.8863(6) 0.5727(2) 0.0210(11) Uani 1 1 d . . . . .
H9 H 0.2921 0.9391 0.5346 0.025 Uiso 1 1 calc R U . . .
C10 C 0.6954(5) 0.9075(6) 0.6923(2) 0.0249(12) Uani 1 1 d . . . . .
H10A H 0.7568 0.8249 0.6977 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7021 0.9486 0.7394 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7337(5) 1.0261(6) 0.6443(3) 0.0242(11) Uani 1 1 d . . . . .
H11 H 0.8260 1.0607 0.6596 0.029 Uiso 1 1 calc R U . . .
C12 C 0.6846(5) 0.9742(7) 0.5642(3) 0.0278(12) Uani 1 1 d . . . . .
H12A H 0.7279 1.0238 0.5320 0.033 Uiso 1 1 calc R U . . .
H12B H 0.6841 0.8677 0.5579 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5469(5) 1.0410(6) 0.5650(2) 0.0253(14) Uani 1 1 d . . . . .
H13 H 0.4947 1.0857 0.5203 0.030 Uiso 1 1 calc R U . . .
C14 C 0.6255(5) 1.1503(6) 0.6246(3) 0.0268(11) Uani 1 1 d . . . . .
C15 C 0.5550(5) 1.2035(7) 0.6781(2) 0.0302(12) Uani 1 1 d . . . . .
H15A H 0.6144 1.2633 0.7136 0.045 Uiso 1 1 calc R U . . .
H15B H 0.5263 1.1201 0.7009 0.045 Uiso 1 1 calc R U . . .
H15C H 0.4790 1.2614 0.6541 0.045 Uiso 1 1 calc R U . . .
C16 C 0.6780(6) 1.2829(7) 0.5918(3) 0.0416(16) Uani 1 1 d . . . . .
H16A H 0.6058 1.3485 0.5709 0.062 Uiso 1 1 calc R U . . .
H16B H 0.7186 1.2494 0.5554 0.062 Uiso 1 1 calc R U . . .
H16C H 0.7429 1.3344 0.6284 0.062 Uiso 1 1 calc R U . . .
Cu1 Cu 0.10268(6) 0.70774(6) 0.57088(3) 0.01909(14) Uani 1 1 d . . . . .
N1 N 0.2908(4) 0.7730(4) 0.60044(19) 0.0193(9) Uani 1 1 d . . . . .
N2 N 0.1792(4) 0.5360(5) 0.6340(2) 0.0211(10) Uani 1 1 d . . . . .
N3 N 0.3064(4) 0.3341(5) 0.7390(2) 0.0210(9) Uani 1 1 d . . . . .
N7 N -0.1237(4) 0.6489(5) 0.6108(2) 0.0252(10) Uani 1 1 d . . . . .
N8 N 0.0316(4) 1.0034(5) 0.5660(2) 0.0189(9) Uani 1 1 d . . . . .
O1 O -0.0818(3) 0.6382(4) 0.55410(17) 0.0255(8) Uani 1 1 d . . . . .
O2 O 0.0386(3) 0.8988(4) 0.52171(16) 0.0216(8) Uani 1 1 d . . . . .
O3 O 0.0617(4) 0.9788(5) 0.63047(19) 0.0351(10) Uani 1 1 d . . . . .
O4 O -0.0103(4) 1.1286(4) 0.54072(17) 0.0245(8) Uani 1 1 d . . . . .
O5 O -0.0460(3) 0.6940(5) 0.66623(16) 0.0307(9) Uani 1 1 d . . . . .
O6 O -0.2393(4) 0.6120(5) 0.6067(2) 0.0350(10) Uani 1 1 d . . . . .
C17 C 0.4225(5) 0.8838(5) 0.8616(2) 0.0166(10) Uani 1 1 d . . . . .
H17 H 0.5116 0.8992 0.8851 0.020 Uiso 1 1 calc R U . . .
C18 C 0.3511(5) 0.9946(5) 0.8184(2) 0.0170(10) Uani 1 1 d . . . . .
H18 H 0.3930 1.0840 0.8147 0.020 Uiso 1 1 calc R U . . .
C19 C 0.1678(5) 0.8467(5) 0.7896(2) 0.0174(10) Uani 1 1 d . . . . .
H19 H 0.0804 0.8297 0.7635 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2349(4) 0.7351(5) 0.8350(2) 0.0135(10) Uani 1 1 d . . . . .
C21 C 0.1761(4) 0.5945(5) 0.8488(2) 0.0118(9) Uani 1 1 d . . . . .
C22 C 0.0426(4) 0.5569(6) 0.8202(2) 0.0166(10) Uani 1 1 d . . . . .
H22 H -0.0153 0.6233 0.7910 0.020 Uiso 1 1 calc R U . . .
C23 C -0.0027(4) 0.4207(5) 0.8357(2) 0.0139(9) Uani 1 1 d . . . . .
C24 C 0.0849(4) 0.3239(5) 0.8823(2) 0.0151(9) Uani 1 1 d . . . . .
C25 C 0.2171(4) 0.3703(5) 0.9105(2) 0.0145(9) Uani 1 1 d . . . . .
H25 H 0.2761 0.3078 0.9417 0.017 Uiso 1 1 calc R U . . .
C26 C -0.1454(5) 0.3692(6) 0.8058(2) 0.0186(10) Uani 1 1 d . . . . .
H26A H -0.1672 0.3684 0.7539 0.022 Uiso 1 1 calc R U . . .
H26B H -0.2053 0.4375 0.8203 0.022 Uiso 1 1 calc R U . . .
C27 C -0.1637(4) 0.2138(6) 0.8332(2) 0.0220(9) Uani 1 1 d . . . . .
H27 H -0.2531 0.1722 0.8147 0.026 Uiso 1 1 calc R U . . .
C28 C -0.0493(4) 0.1125(5) 0.8246(3) 0.0214(11) Uani 1 1 d . . . . .
H28A H -0.0144 0.1376 0.7843 0.026 Uiso 1 1 calc R U . . .
H28B H -0.0682 0.0075 0.8255 0.026 Uiso 1 1 calc R U . . .
C29 C 0.0331(4) 0.1766(5) 0.8979(2) 0.0197(10) Uani 1 1 d . . . . .
H29 H 0.0964 0.1098 0.9294 0.024 Uiso 1 1 calc R U . . .
C30 C -0.1063(4) 0.2010(7) 0.9156(2) 0.0202(10) Uani 1 1 d . . . . .
C31 C -0.1510(5) 0.0584(6) 0.9450(3) 0.0281(12) Uani 1 1 d . . . . .
H31A H -0.1045 0.0479 0.9946 0.042 Uiso 1 1 calc R U . . .
H31B H -0.1315 -0.0247 0.9186 0.042 Uiso 1 1 calc R U . . .
H31C H -0.2450 0.0627 0.9402 0.042 Uiso 1 1 calc R U . . .
C32 C -0.1207(5) 0.3288(6) 0.9633(3) 0.0244(12) Uani 1 1 d . . . . .
H32A H -0.2109 0.3336 0.9668 0.037 Uiso 1 1 calc R U . . .
H32B H -0.0985 0.4195 0.9434 0.037 Uiso 1 1 calc R U . . .
H32C H -0.0619 0.3145 1.0102 0.037 Uiso 1 1 calc R U . . .
Cu2 Cu 0.44827(4) 0.57851(6) 0.92707(2) 0.01105(12) Uani 1 1 d . . . . .
N4 N 0.3643(4) 0.7544(4) 0.86967(18) 0.0119(8) Uani 1 1 d . . . . .
N5 N 0.2611(3) 0.5015(4) 0.89398(18) 0.0118(8) Uani 1 1 d . . . . .
N6 N 0.2236(4) 0.9765(5) 0.7820(2) 0.0204(9) Uani 1 1 d . . . . .
N9 N 0.5254(4) 0.2858(4) 0.93394(19) 0.0139(8) Uani 1 1 d . . . . .
N10 N 0.6859(4) 0.6522(4) 0.8977(2) 0.0162(8) Uani 1 1 d . . . . .
O7 O 0.5147(3) 0.3902(4) 0.97708(16) 0.0149(7) Uani 1 1 d . . . . .
O8 O 0.5144(3) 0.3125(4) 0.87080(16) 0.0215(8) Uani 1 1 d . . . . .
O9 O 0.5489(3) 0.1585(4) 0.95920(16) 0.0158(7) Uani 1 1 d . . . . .
O10 O 0.6319(3) 0.6563(4) 0.95084(15) 0.0163(7) Uani 1 1 d . . . . .
O11 O 0.6171(3) 0.6101(4) 0.83861(16) 0.0256(9) Uani 1 1 d . . . . .
O12 O 0.8013(3) 0.6911(4) 0.90833(18) 0.0286(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.329(7) . ?
C1 C2 1.394(7) . ?
C1 H1 0.9300 . ?
C2 N3 1.343(6) . ?
C2 H2 0.9300 . ?
C3 N3 1.343(7) . ?
C3 C4 1.393(6) . ?
C3 H3 0.9300 . ?
C4 N2 1.356(6) . ?
C4 C5 1.477(7) . ?
C5 N1 1.350(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.381(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.418(6) . ?
C7 C10 1.510(7) . ?
C8 C9 1.391(7) . ?
C8 C13 1.492(7) . ?
C9 N1 1.350(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.537(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C14 1.565(7) . ?
C11 C12 1.570(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.560(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.575(7) . ?
C13 H13 0.9800 . ?
C14 C15 1.497(7) . ?
C14 C16 1.525(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cu1 O1 1.966(4) . ?
Cu1 N1 1.982(4) . ?
Cu1 O2 2.000(3) . ?
Cu1 N2 2.005(4) . ?
Cu1 O4 2.238(3) 2_546 ?
N7 O5 1.230(5) . ?
N7 O6 1.232(5) . ?
N7 O1 1.288(5) . ?
N8 O3 1.225(5) . ?
N8 O4 1.264(5) . ?
N8 O2 1.290(5) . ?
O4 Cu1 2.238(3) 2_556 ?
C17 N4 1.346(6) . ?
C17 C18 1.387(6) . ?
C17 H17 0.9300 . ?
C18 N6 1.340(6) . ?
C18 H18 0.9300 . ?
C19 N6 1.335(6) . ?
C19 C20 1.397(6) . ?
C19 H19 0.9300 . ?
C20 N4 1.350(5) . ?
C20 C21 1.465(7) . ?
C21 N5 1.359(5) . ?
C21 C22 1.397(5) . ?
C22 C23 1.379(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.407(6) . ?
C23 C26 1.519(6) . ?
C24 C25 1.406(6) . ?
C24 C29 1.497(6) . ?
C25 N5 1.340(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.531(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.547(7) . ?
C27 C30 1.552(6) . ?
C27 H27 0.9800 . ?
C28 C29 1.564(6) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.591(6) . ?
C29 H29 0.9800 . ?
C30 C32 1.512(8) . ?
C30 C31 1.530(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cu2 O10 1.975(3) . ?
Cu2 O7 1.990(3) . ?
Cu2 N4 2.004(4) . ?
Cu2 N5 2.010(3) . ?
Cu2 O9 2.309(3) 2_657 ?
N9 O8 1.221(5) . ?
N9 O9 1.249(5) . ?
N9 O7 1.284(5) . ?
N10 O12 1.216(5) . ?
N10 O11 1.238(5) . ?
N10 O10 1.297(5) . ?
O9 Cu2 2.309(3) 2_647 ?

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
N2 C1 C2 120.7(5) . . ?
N2 C1 H1 119.6 . . ?
C2 C1 H1 119.6 . . ?
N3 C2 C1 122.4(5) . . ?
N3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
N3 C3 C4 122.3(5) . . ?
N3 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
N2 C4 C3 120.1(5) . . ?
N2 C4 C5 114.7(4) . . ?
C3 C4 C5 125.2(4) . . ?
N1 C5 C6 121.7(5) . . ?
N1 C5 C4 114.3(4) . . ?
C6 C5 C4 123.8(4) . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 118.9(4) . . ?
C6 C7 C10 123.3(4) . . ?
C8 C7 C10 117.8(4) . . ?
C9 C8 C7 117.6(5) . . ?
C9 C8 C13 125.0(4) . . ?
C7 C8 C13 117.4(4) . . ?
N1 C9 C8 123.0(4) . . ?
N1 C9 H9 118.5 . . ?
C8 C9 H9 118.5 . . ?
C7 C10 C11 110.7(4) . . ?
C7 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C10 C11 C14 111.3(4) . . ?
C10 C11 C12 108.6(4) . . ?
C14 C11 C12 87.0(3) . . ?
C10 C11 H11 115.5 . . ?
C14 C11 H11 115.5 . . ?
C12 C11 H11 115.5 . . ?
C13 C12 C11 86.3(4) . . ?
C13 C12 H12A 114.3 . . ?
C11 C12 H12A 114.3 . . ?
C13 C12 H12B 114.3 . . ?
C11 C12 H12B 114.3 . . ?
H12A C12 H12B 111.4 . . ?
C8 C13 C12 106.5(4) . . ?
C8 C13 C14 109.2(4) . . ?
C12 C13 C14 87.0(4) . . ?
C8 C13 H13 116.7 . . ?
C12 C13 H13 116.7 . . ?
C14 C13 H13 116.7 . . ?
C15 C14 C16 109.3(5) . . ?
C15 C14 C11 121.0(4) . . ?
C16 C14 C11 110.5(5) . . ?
C15 C14 C13 116.9(5) . . ?
C16 C14 C13 111.2(4) . . ?
C11 C14 C13 86.0(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 Cu1 N1 172.95(15) . . ?
O1 Cu1 O2 90.47(14) . . ?
N1 Cu1 O2 93.50(15) . . ?
O1 Cu1 N2 93.86(16) . . ?
N1 Cu1 N2 81.41(17) . . ?
O2 Cu1 N2 170.88(15) . . ?
O1 Cu1 O4 65.50(14) . 2_546 ?
N1 Cu1 O4 120.99(15) . 2_546 ?
O2 Cu1 O4 79.16(13) . 2_546 ?
N2 Cu1 O4 109.94(14) . 2_546 ?
C9 N1 C5 118.7(4) . . ?
C9 N1 Cu1 126.9(3) . . ?
C5 N1 Cu1 114.3(3) . . ?
C1 N2 C4 118.1(4) . . ?
C1 N2 Cu1 128.7(4) . . ?
C4 N2 Cu1 113.0(3) . . ?
C2 N3 C3 116.2(4) . . ?
O5 N7 O6 123.6(5) . . ?
O5 N7 O1 118.4(4) . . ?
O6 N7 O1 118.0(4) . . ?
O3 N8 O4 121.7(4) . . ?
O3 N8 O2 120.0(4) . . ?
O4 N8 O2 118.3(4) . . ?
N7 O1 Cu1 111.8(3) . . ?
N8 O2 Cu1 112.8(3) . . ?
N8 O4 Cu1 132.5(3) . 2_556 ?
N4 C17 C18 120.7(4) . . ?
N4 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
N6 C18 C17 121.9(4) . . ?
N6 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
N6 C19 C20 122.9(4) . . ?
N6 C19 H19 118.5 . . ?
C20 C19 H19 118.5 . . ?
N4 C20 C19 119.2(4) . . ?
N4 C20 C21 115.6(4) . . ?
C19 C20 C21 125.2(4) . . ?
N5 C21 C22 121.1(4) . . ?
N5 C21 C20 114.9(3) . . ?
C22 C21 C20 124.0(4) . . ?
C23 C22 C21 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.6(4) . . ?
C22 C23 C26 123.2(4) . . ?
C24 C23 C26 117.2(4) . . ?
C25 C24 C23 117.9(4) . . ?
C25 C24 C29 123.7(4) . . ?
C23 C24 C29 118.4(4) . . ?
N5 C25 C24 122.2(4) . . ?
N5 C25 H25 118.9 . . ?
C24 C25 H25 118.9 . . ?
C23 C26 C27 110.4(4) . . ?
C23 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C23 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 109.6(4) . . ?
C26 C27 C30 112.0(4) . . ?
C28 C27 C30 88.1(3) . . ?
C26 C27 H27 114.7 . . ?
C28 C27 H27 114.7 . . ?
C30 C27 H27 114.7 . . ?
C27 C28 C29 86.4(3) . . ?
C27 C28 H28A 114.3 . . ?
C29 C28 H28A 114.3 . . ?
C27 C28 H28B 114.3 . . ?
C29 C28 H28B 114.3 . . ?
H28A C28 H28B 111.4 . . ?
C24 C29 C28 106.7(4) . . ?
C24 C29 C30 108.5(4) . . ?
C28 C29 C30 86.1(3) . . ?
C24 C29 H29 117.0 . . ?
C28 C29 H29 117.0 . . ?
C30 C29 H29 117.0 . . ?
C32 C30 C31 109.1(4) . . ?
C32 C30 C27 119.8(5) . . ?
C31 C30 C27 111.9(4) . . ?
C32 C30 C29 118.7(4) . . ?
C31 C30 C29 110.3(4) . . ?
C27 C30 C29 85.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 Cu2 O7 90.00(13) . . ?
O10 Cu2 N4 95.82(14) . . ?
O7 Cu2 N4 173.41(14) . . ?
O10 Cu2 N5 175.08(14) . . ?
O7 Cu2 N5 92.44(14) . . ?
N4 Cu2 N5 81.54(15) . . ?
O10 Cu2 O9 84.17(12) . 2_657 ?
O7 Cu2 O9 83.61(12) . 2_657 ?
N4 Cu2 O9 100.03(13) . 2_657 ?
N5 Cu2 O9 100.35(13) . 2_657 ?
C17 N4 C20 118.4(4) . . ?
C17 N4 Cu2 127.6(3) . . ?
C20 N4 Cu2 114.0(3) . . ?
C25 N5 C21 119.7(4) . . ?
C25 N5 Cu2 126.4(3) . . ?
C21 N5 Cu2 113.8(3) . . ?
C19 N6 C18 116.7(4) . . ?
O8 N9 O9 122.0(4) . . ?
O8 N9 O7 120.3(4) . . ?
O9 N9 O7 117.7(4) . . ?
O12 N10 O11 123.5(4) . . ?
O12 N10 O10 118.2(4) . . ?
O11 N10 O10 118.3(4) . . ?
N9 O7 Cu2 113.0(2) . . ?
N9 O9 Cu2 127.8(3) . 2_647 ?
N10 O10 Cu2 113.7(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
N2 C1 C2 N3 2.2(8) . . . . ?
N3 C3 C4 N2 4.3(8) . . . . ?
N3 C3 C4 C5 -172.5(5) . . . . ?
N2 C4 C5 N1 1.4(6) . . . . ?
C3 C4 C5 N1 178.3(5) . . . . ?
N2 C4 C5 C6 -174.4(5) . . . . ?
C3 C4 C5 C6 2.6(8) . . . . ?
N1 C5 C6 C7 -2.2(8) . . . . ?
C4 C5 C6 C7 173.2(5) . . . . ?
C5 C6 C7 C8 -3.2(7) . . . . ?
C5 C6 C7 C10 177.8(5) . . . . ?
C6 C7 C8 C9 6.5(7) . . . . ?
C10 C7 C8 C9 -174.4(5) . . . . ?
C6 C7 C8 C13 -171.9(5) . . . . ?
C10 C7 C8 C13 7.2(7) . . . . ?
C7 C8 C9 N1 -4.9(7) . . . . ?
C13 C8 C9 N1 173.3(5) . . . . ?
C6 C7 C10 C11 172.2(5) . . . . ?
C8 C7 C10 C11 -6.9(7) . . . . ?
C7 C10 C11 C14 50.7(6) . . . . ?
C7 C10 C11 C12 -43.4(6) . . . . ?
C10 C11 C12 C13 83.9(5) . . . . ?
C14 C11 C12 C13 -27.5(4) . . . . ?
C9 C8 C13 C12 -135.4(5) . . . . ?
C7 C8 C13 C12 42.9(6) . . . . ?
C9 C8 C13 C14 132.0(5) . . . . ?
C7 C8 C13 C14 -49.8(6) . . . . ?
C11 C12 C13 C8 -81.8(4) . . . . ?
C11 C12 C13 C14 27.4(4) . . . . ?
C10 C11 C14 C15 37.7(6) . . . . ?
C12 C11 C14 C15 146.5(5) . . . . ?
C10 C11 C14 C16 167.3(4) . . . . ?
C12 C11 C14 C16 -83.9(5) . . . . ?
C10 C11 C14 C13 -81.5(4) . . . . ?
C12 C11 C14 C13 27.3(4) . . . . ?
C8 C13 C14 C15 -43.9(6) . . . . ?
C12 C13 C14 C15 -150.4(5) . . . . ?
C8 C13 C14 C16 -170.5(5) . . . . ?
C12 C13 C14 C16 83.0(5) . . . . ?
C8 C13 C14 C11 79.0(4) . . . . ?
C12 C13 C14 C11 -27.5(4) . . . . ?
C8 C9 N1 C5 -0.3(7) . . . . ?
C8 C9 N1 Cu1 177.8(4) . . . . ?
C6 C5 N1 C9 3.9(7) . . . . ?
C4 C5 N1 C9 -171.9(4) . . . . ?
C6 C5 N1 Cu1 -174.4(4) . . . . ?
C4 C5 N1 Cu1 9.8(5) . . . . ?
C2 C1 N2 C4 2.0(7) . . . . ?
C2 C1 N2 Cu1 -173.7(4) . . . . ?
C3 C4 N2 C1 -5.0(7) . . . . ?
C5 C4 N2 C1 172.1(4) . . . . ?
C3 C4 N2 Cu1 171.3(4) . . . . ?
C5 C4 N2 Cu1 -11.6(5) . . . . ?
C1 C2 N3 C3 -3.0(7) . . . . ?
C4 C3 N3 C2 -0.2(7) . . . . ?
O5 N7 O1 Cu1 -2.4(5) . . . . ?
O6 N7 O1 Cu1 178.3(3) . . . . ?
O3 N8 O2 Cu1 -0.7(5) . . . . ?
O4 N8 O2 Cu1 -178.6(3) . . . . ?
O3 N8 O4 Cu1 -169.3(4) . . . 2_556 ?
O2 N8 O4 Cu1 8.6(6) . . . 2_556 ?
N4 C17 C18 N6 -1.7(7) . . . . ?
N6 C19 C20 N4 -4.2(7) . . . . ?
N6 C19 C20 C21 175.9(4) . . . . ?
N4 C20 C21 N5 -1.1(5) . . . . ?
C19 C20 C21 N5 178.8(4) . . . . ?
N4 C20 C21 C22 177.4(4) . . . . ?
C19 C20 C21 C22 -2.8(7) . . . . ?
N5 C21 C22 C23 -2.6(6) . . . . ?
C20 C21 C22 C23 179.0(4) . . . . ?
C21 C22 C23 C24 2.5(7) . . . . ?
C21 C22 C23 C26 -178.8(4) . . . . ?
C22 C23 C24 C25 -1.0(6) . . . . ?
C26 C23 C24 C25 -179.8(4) . . . . ?
C22 C23 C24 C29 -179.8(4) . . . . ?
C26 C23 C24 C29 1.4(6) . . . . ?
C23 C24 C25 N5 -0.5(7) . . . . ?
C29 C24 C25 N5 178.2(4) . . . . ?
C22 C23 C26 C27 -179.8(4) . . . . ?
C24 C23 C26 C27 -1.1(6) . . . . ?
C23 C26 C27 C28 -47.3(5) . . . . ?
C23 C26 C27 C30 48.8(5) . . . . ?
C26 C27 C28 C29 84.3(4) . . . . ?
C30 C27 C28 C29 -28.4(4) . . . . ?
C25 C24 C29 C28 -133.8(4) . . . . ?
C23 C24 C29 C28 44.9(5) . . . . ?
C25 C24 C29 C30 134.7(4) . . . . ?
C23 C24 C29 C30 -46.6(5) . . . . ?
C27 C28 C29 C24 -80.5(4) . . . . ?
C27 C28 C29 C30 27.7(4) . . . . ?
C26 C27 C30 C32 38.0(6) . . . . ?
C28 C27 C30 C32 148.4(4) . . . . ?
C26 C27 C30 C31 167.5(4) . . . . ?
C28 C27 C30 C31 -82.1(4) . . . . ?
C26 C27 C30 C29 -82.5(4) . . . . ?
C28 C27 C30 C29 27.9(4) . . . . ?
C24 C29 C30 C32 -42.9(5) . . . . ?
C28 C29 C30 C32 -149.2(4) . . . . ?
C24 C29 C30 C31 -169.7(4) . . . . ?
C28 C29 C30 C31 83.9(4) . . . . ?
C24 C29 C30 C27 78.7(4) . . . . ?
C28 C29 C30 C27 -27.6(4) . . . . ?
C18 C17 N4 C20 -0.1(7) . . . . ?
C18 C17 N4 Cu2 178.6(3) . . . . ?
C19 C20 N4 C17 2.9(6) . . . . ?
C21 C20 N4 C17 -177.3(4) . . . . ?
C19 C20 N4 Cu2 -176.0(3) . . . . ?
C21 C20 N4 Cu2 3.9(5) . . . . ?
C24 C25 N5 C21 0.4(6) . . . . ?
C24 C25 N5 Cu2 -177.4(3) . . . . ?
C22 C21 N5 C25 1.1(6) . . . . ?
C20 C21 N5 C25 179.6(4) . . . . ?
C22 C21 N5 Cu2 179.2(3) . . . . ?
C20 C21 N5 Cu2 -2.3(5) . . . . ?
C20 C19 N6 C18 2.4(7) . . . . ?
C17 C18 N6 C19 0.5(7) . . . . ?
O8 N9 O7 Cu2 10.4(5) . . . . ?
O9 N9 O7 Cu2 -170.6(3) . . . . ?
O8 N9 O9 Cu2 -173.0(3) . . . 2_647 ?
O7 N9 O9 Cu2 8.0(6) . . . 2_647 ?
O12 N10 O10 Cu2 -176.5(3) . . . . ?
O11 N10 O10 Cu2 4.2(5) . . . . ?

_refine_diff_density_max         1.745
_refine_diff_density_min         -1.446
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_S-2-Cu
_database_code_depnum_ccdc_archive 'CCDC 2216910'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H17 Cu N5 O6'
_chemical_formula_sum            'C16 H17 Cu N5 O6'
_chemical_formula_weight         438.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'

_cell_length_a                   10.5166(3)
_cell_length_b                   12.0542(5)
_cell_length_c                   14.3380(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1817.62(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4918
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      65.45

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.115
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7422
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.793
_diffrn_reflns_theta_max         67.065
_diffrn_reflns_theta_full        67.065
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             2782
_reflns_number_gt                2535
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.736
_reflns_Friedel_fraction_max     0.961
_reflns_Friedel_fraction_full    0.961

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.067P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(5)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         2782
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0451
_refine_ls_wR_factor_ref         0.1015
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_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
C1 C 0.6514(5) 0.7795(5) 0.5740(4) 0.0791(13) Uani 1 1 d . . . . .
H1 H 0.6208 0.8189 0.6251 0.095 Uiso 1 1 calc R U . . .
C2 C 0.7527(5) 0.8223(4) 0.5236(4) 0.0769(12) Uani 1 1 d . . . . .
H2 H 0.7888 0.8896 0.5411 0.092 Uiso 1 1 calc R U . . .
C3 C 0.7430(4) 0.6733(4) 0.4278(3) 0.0702(11) Uani 1 1 d . . . . .
H3 H 0.7736 0.6342 0.3766 0.084 Uiso 1 1 calc R U . . .
C4 C 0.6428(4) 0.6311(4) 0.4768(3) 0.0657(10) Uani 1 1 d . . . . .
C5 C 0.5769(4) 0.5225(4) 0.4586(3) 0.0675(11) Uani 1 1 d . . . . .
C6 C 0.6031(4) 0.4538(4) 0.3851(3) 0.0713(11) Uani 1 1 d . . . . .
H6 H 0.6669 0.4721 0.3428 0.086 Uiso 1 1 calc R U . . .
C7 C 0.5338(4) 0.3564(4) 0.3740(3) 0.0711(10) Uani 1 1 d . . . . .
C8 C 0.4388(4) 0.3321(4) 0.4385(3) 0.0655(10) Uani 1 1 d . . . . .
C9 C 0.4196(4) 0.4032(4) 0.5126(3) 0.0680(10) Uani 1 1 d . . . . .
H9 H 0.3592 0.3853 0.5575 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5525(5) 0.2753(5) 0.2947(4) 0.0807(13) Uani 1 1 d . . . . .
H10A H 0.6395 0.2486 0.2957 0.097 Uiso 1 1 calc R U . . .
H10B H 0.5391 0.3135 0.2360 0.097 Uiso 1 1 calc R U . . .
C11 C 0.4625(5) 0.1769(5) 0.3005(3) 0.0761(11) Uani 1 1 d . . . . .
H11 H 0.4700 0.1212 0.2510 0.091 Uiso 1 1 calc R U . . .
C12 C 0.3277(5) 0.2230(5) 0.3189(4) 0.0799(13) Uani 1 1 d . . . . .
H12A H 0.3118 0.2950 0.2910 0.096 Uiso 1 1 calc R U . . .
H12B H 0.2597 0.1713 0.3050 0.096 Uiso 1 1 calc R U . . .
C13 C 0.3654(5) 0.2276(5) 0.4227(4) 0.0752(12) Uani 1 1 d . . . . .
H13 H 0.2979 0.2112 0.4677 0.090 Uiso 1 1 calc R U . . .
C14 C 0.4596(5) 0.1325(4) 0.4018(4) 0.0744(11) Uani 1 1 d . . . . .
C15 C 0.5819(5) 0.1234(5) 0.4578(4) 0.0782(12) Uani 1 1 d . . . . .
H15A H 0.6350 0.1864 0.4449 0.117 Uiso 1 1 calc R U . . .
H15B H 0.6259 0.0567 0.4407 0.117 Uiso 1 1 calc R U . . .
H15C H 0.5621 0.1215 0.5231 0.117 Uiso 1 1 calc R U . . .
C16 C 0.3958(5) 0.0144(5) 0.4080(4) 0.0838(14) Uani 1 1 d . . . . .
H16A H 0.3752 -0.0018 0.4717 0.126 Uiso 1 1 calc R U . . .
H16B H 0.4538 -0.0405 0.3847 0.126 Uiso 1 1 calc R U . . .
H16C H 0.3195 0.0136 0.3712 0.126 Uiso 1 1 calc R U . . .
Cu1 Cu 0.46137(6) 0.60608(6) 0.62428(5) 0.0696(2) Uani 1 1 d . . . . .
N1 N 0.5973(3) 0.6847(4) 0.5516(3) 0.0721(10) Uani 1 1 d . . . . .
N2 N 0.4852(3) 0.4964(4) 0.5212(3) 0.0698(9) Uani 1 1 d . . . . .
N3 N 0.7980(4) 0.7679(4) 0.4510(3) 0.0756(10) Uani 1 1 d . . . . .
N4 N 0.3056(4) 0.4909(4) 0.7479(3) 0.0736(10) Uani 1 1 d . . . . .
N5 N 0.5847(4) 0.6614(4) 0.7787(3) 0.0784(11) Uani 1 1 d . . . . .
O1 O 0.3029(3) 0.5417(3) 0.6727(2) 0.0759(8) Uani 1 1 d . . . . .
O2 O 0.2106(4) 0.4655(4) 0.7866(3) 0.0910(11) Uani 1 1 d . . . . .
O3 O 0.4102(4) 0.4627(5) 0.7752(4) 0.1137(16) Uani 1 1 d . . . . .
O4 O 0.4856(3) 0.6986(3) 0.7375(2) 0.0775(9) Uani 1 1 d . . . . .
O5 O 0.6453(3) 0.5913(4) 0.7422(3) 0.0883(11) Uani 1 1 d . . . . .
O6 O 0.6116(4) 0.6995(5) 0.8524(3) 0.1041(14) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.316(7) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9300 . ?
C2 N3 1.319(7) . ?
C2 H2 0.9300 . ?
C3 N3 1.321(7) . ?
C3 C4 1.364(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.341(6) . ?
C4 C5 1.504(7) . ?
C5 N2 1.354(6) . ?
C5 C6 1.368(7) . ?
C6 C7 1.391(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.392(6) . ?
C7 C10 1.513(7) . ?
C8 C9 1.380(7) . ?
C8 C13 1.495(7) . ?
C9 N2 1.325(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.520(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.545(7) . ?
C11 C14 1.548(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.541(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.544(7) . ?
C13 H13 0.9800 . ?
C14 C15 1.520(7) . ?
C14 C16 1.576(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cu1 O1 1.965(3) . ?
Cu1 O4 1.986(3) . ?
Cu1 N2 1.999(4) . ?
Cu1 N1 2.007(3) . ?
N4 O2 1.183(5) . ?
N4 O3 1.216(6) . ?
N4 O1 1.241(6) . ?
N5 O5 1.180(6) . ?
N5 O6 1.186(6) . ?
N5 O4 1.279(6) . ?

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
N1 C1 C2 121.8(5) . . ?
N1 C1 H1 119.1 . . ?
C2 C1 H1 119.1 . . ?
N3 C2 C1 120.3(5) . . ?
N3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
N3 C3 C4 122.0(5) . . ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N1 C4 C3 120.5(5) . . ?
N1 C4 C5 113.2(4) . . ?
C3 C4 C5 126.3(4) . . ?
N2 C5 C6 121.0(5) . . ?
N2 C5 C4 114.5(4) . . ?
C6 C5 C4 124.5(4) . . ?
C5 C6 C7 119.5(4) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C8 118.6(5) . . ?
C6 C7 C10 124.2(4) . . ?
C8 C7 C10 117.2(4) . . ?
C9 C8 C7 119.0(4) . . ?
C9 C8 C13 124.4(4) . . ?
C7 C8 C13 116.6(4) . . ?
N2 C9 C8 121.5(4) . . ?
N2 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C7 C10 C11 112.5(4) . . ?
C7 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
C7 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
C10 C11 C12 107.4(5) . . ?
C10 C11 C14 109.5(4) . . ?
C12 C11 C14 86.9(4) . . ?
C10 C11 H11 116.4 . . ?
C12 C11 H11 116.4 . . ?
C14 C11 H11 116.4 . . ?
C13 C12 C11 86.7(4) . . ?
C13 C12 H12A 114.2 . . ?
C11 C12 H12A 114.2 . . ?
C13 C12 H12B 114.2 . . ?
C11 C12 H12B 114.2 . . ?
H12A C12 H12B 111.4 . . ?
C8 C13 C12 108.1(5) . . ?
C8 C13 C14 108.9(4) . . ?
C12 C13 C14 87.2(4) . . ?
C8 C13 H13 116.3 . . ?
C12 C13 H13 116.3 . . ?
C14 C13 H13 116.3 . . ?
C15 C14 C13 119.6(4) . . ?
C15 C14 C11 120.2(4) . . ?
C13 C14 C11 86.4(4) . . ?
C15 C14 C16 105.4(4) . . ?
C13 C14 C16 112.7(4) . . ?
C11 C14 C16 111.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 Cu1 O4 92.43(14) . . ?
O1 Cu1 N2 96.11(15) . . ?
O4 Cu1 N2 163.69(15) . . ?
O1 Cu1 N1 166.90(16) . . ?
O4 Cu1 N1 93.87(17) . . ?
N2 Cu1 N1 80.72(18) . . ?
C1 N1 C4 117.4(4) . . ?
C1 N1 Cu1 126.2(3) . . ?
C4 N1 Cu1 116.2(3) . . ?
C9 N2 C5 120.4(4) . . ?
C9 N2 Cu1 124.3(3) . . ?
C5 N2 Cu1 115.3(3) . . ?
C3 N3 C2 118.0(4) . . ?
O2 N4 O3 122.7(5) . . ?
O2 N4 O1 121.1(4) . . ?
O3 N4 O1 116.0(4) . . ?
O5 N5 O6 122.9(5) . . ?
O5 N5 O4 119.1(4) . . ?
O6 N5 O4 118.0(5) . . ?
N4 O1 Cu1 118.9(3) . . ?
N5 O4 Cu1 106.6(3) . . ?

_refine_diff_density_max         0.837
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_R-2-Cu
_database_code_depnum_ccdc_archive 'CCDC 2216909'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H17 Cu N5 O6'
_chemical_formula_sum            'C16 H17 Cu N5 O6'
_chemical_formula_weight         438.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'

_cell_length_a                   11.307(3)
_cell_length_b                   12.101(3)
_cell_length_c                   13.657(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1868.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3512
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      27.41

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    1.213
_shelx_estimated_absorpt_T_min   0.712
_shelx_estimated_absorpt_T_max   0.776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9089
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.249
_diffrn_reflns_theta_max         28.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4285
_reflns_number_gt                3681
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.768
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.077P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(2)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         4285
_refine_ls_number_parameters     256
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1191
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
C1 C 0.6565(5) 0.7897(4) 0.4124(4) 0.0326(11) Uani 1 1 d . . . . .
H1 H 0.6195 0.8343 0.3662 0.039 Uiso 1 1 calc R U . . .
C2 C 0.7643(5) 0.8210(4) 0.4515(4) 0.0331(11) Uani 1 1 d . . . . .
H2 H 0.7999 0.8850 0.4280 0.040 Uiso 1 1 calc R U . . .
C3 C 0.7669(5) 0.6709(4) 0.5510(4) 0.0318(11) Uani 1 1 d . . . . .
H3 H 0.8032 0.6293 0.5997 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6598(4) 0.6341(4) 0.5115(4) 0.0313(10) Uani 1 1 d . . . . .
C5 C 0.5954(4) 0.5324(4) 0.5400(4) 0.0296(10) Uani 1 1 d . . . . .
C6 C 0.6337(4) 0.4608(4) 0.6128(4) 0.0311(10) Uani 1 1 d . . . . .
H6 H 0.7024 0.4759 0.6479 0.037 Uiso 1 1 calc R U . . .
C7 C 0.5672(4) 0.3649(4) 0.6329(3) 0.0296(10) Uani 1 1 d . . . . .
C8 C 0.4641(5) 0.3466(3) 0.5778(4) 0.0309(10) Uani 1 1 d . . . . .
C9 C 0.4317(4) 0.4248(4) 0.5086(4) 0.0307(10) Uani 1 1 d . . . . .
H9 H 0.3623 0.4134 0.4735 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6032(5) 0.2813(4) 0.7090(4) 0.0342(11) Uani 1 1 d . . . . .
H10A H 0.6101 0.3170 0.7723 0.041 Uiso 1 1 calc R U . . .
H10B H 0.6796 0.2502 0.6922 0.041 Uiso 1 1 calc R U . . .
C11 C 0.5092(4) 0.1882(4) 0.7140(4) 0.0315(11) Uani 1 1 d . . . . .
H11 H 0.5243 0.1313 0.7635 0.038 Uiso 1 1 calc R U . . .
C12 C 0.3833(5) 0.2368(4) 0.7150(4) 0.0346(11) Uani 1 1 d . . . . .
H12A H 0.3769 0.3080 0.7473 0.041 Uiso 1 1 calc R U . . .
H12B H 0.3228 0.1860 0.7376 0.041 Uiso 1 1 calc R U . . .
C13 C 0.3960(4) 0.2436(4) 0.6002(4) 0.0337(11) Uani 1 1 d . . . . .
H13 H 0.3234 0.2320 0.5623 0.040 Uiso 1 1 calc R U . . .
C14 C 0.4820(5) 0.1425(4) 0.6075(4) 0.0355(10) Uani 1 1 d . . . . .
C15 C 0.5826(5) 0.1334(5) 0.5347(4) 0.0372(11) Uani 1 1 d . . . . .
H15A H 0.6241 0.0652 0.5451 0.056 Uiso 1 1 calc R U . . .
H15B H 0.6360 0.1943 0.5435 0.056 Uiso 1 1 calc R U . . .
H15C H 0.5514 0.1349 0.4693 0.056 Uiso 1 1 calc R U . . .
C16 C 0.4168(5) 0.0321(4) 0.6092(4) 0.0398(12) Uani 1 1 d . . . . .
H16A H 0.3912 0.0138 0.5442 0.060 Uiso 1 1 calc R U . . .
H16B H 0.3493 0.0375 0.6516 0.060 Uiso 1 1 calc R U . . .
H16C H 0.4690 -0.0245 0.6330 0.060 Uiso 1 1 calc R U . . .
Cu1 Cu 0.45521(5) 0.63023(5) 0.38917(4) 0.03040(18) Uani 1 1 d . . . . .
N1 N 0.6049(4) 0.6942(3) 0.4414(3) 0.0294(9) Uani 1 1 d . . . . .
N2 N 0.4946(4) 0.5158(3) 0.4896(3) 0.0288(8) Uani 1 1 d . . . . .
N3 N 0.8188(4) 0.7645(3) 0.5206(3) 0.0312(9) Uani 1 1 d . . . . .
N4 N 0.3070(4) 0.5128(3) 0.2632(3) 0.0319(9) Uani 1 1 d . . . . .
N5 N 0.4865(5) 0.7538(4) 0.2127(4) 0.0495(13) Uani 1 1 d . . . . .
O1 O 0.3062(3) 0.5581(3) 0.3493(3) 0.0327(8) Uani 1 1 d . . . . .
O2 O 0.2131(3) 0.4836(3) 0.2285(3) 0.0376(8) Uani 1 1 d . . . . .
O3 O 0.4029(3) 0.5023(3) 0.2222(3) 0.0404(9) Uani 1 1 d . . . . .
O4 O 0.4232(3) 0.7481(3) 0.2924(3) 0.0433(9) Uani 1 1 d . . . . .
O5 O 0.4338(5) 0.8132(4) 0.1482(3) 0.0562(12) Uani 1 1 d . . . . .
O6 O 0.5745(3) 0.6909(4) 0.2102(3) 0.0458(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.354(6) . ?
C1 C2 1.383(7) . ?
C1 H1 0.9300 . ?
C2 N3 1.318(7) . ?
C2 H2 0.9300 . ?
C3 N3 1.341(6) . ?
C3 C4 1.398(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.353(6) . ?
C4 C5 1.482(7) . ?
C5 N2 1.347(6) . ?
C5 C6 1.388(7) . ?
C6 C7 1.410(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.405(7) . ?
C7 C10 1.506(7) . ?
C8 C9 1.387(7) . ?
C8 C13 1.497(6) . ?
C9 N2 1.336(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.550(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.541(7) . ?
C11 C14 1.587(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.576(8) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.566(6) . ?
C13 H13 0.9800 . ?
C14 C15 1.515(7) . ?
C14 C16 1.526(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cu1 O1 1.974(4) . ?
Cu1 O4 1.978(4) . ?
Cu1 N1 1.994(4) . ?
Cu1 N2 2.000(4) . ?
Cu1 N3 2.350(4) 4_466 ?
N3 Cu1 2.350(4) 4_566 ?
N4 O2 1.215(5) . ?
N4 O3 1.227(6) . ?
N4 O1 1.297(5) . ?
N5 O6 1.254(6) . ?
N5 O5 1.284(7) . ?
N5 O4 1.304(6) . ?

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
N1 C1 C2 120.0(5) . . ?
N1 C1 H1 120.0 . . ?
C2 C1 H1 120.0 . . ?
N3 C2 C1 123.1(5) . . ?
N3 C2 H2 118.5 . . ?
C1 C2 H2 118.5 . . ?
N3 C3 C4 121.9(5) . . ?
N3 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
N1 C4 C3 119.9(4) . . ?
N1 C4 C5 114.0(4) . . ?
C3 C4 C5 126.1(4) . . ?
N2 C5 C6 122.5(4) . . ?
N2 C5 C4 113.9(4) . . ?
C6 C5 C4 123.6(4) . . ?
C5 C6 C7 119.1(4) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C8 C7 C6 117.9(5) . . ?
C8 C7 C10 119.2(4) . . ?
C6 C7 C10 122.9(4) . . ?
C9 C8 C7 118.5(4) . . ?
C9 C8 C13 124.8(5) . . ?
C7 C8 C13 116.7(4) . . ?
N2 C9 C8 123.6(4) . . ?
N2 C9 H9 118.2 . . ?
C8 C9 H9 118.2 . . ?
C7 C10 C11 109.5(4) . . ?
C7 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C7 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 110.9(4) . . ?
C12 C11 C14 87.8(4) . . ?
C10 C11 C14 110.2(4) . . ?
C12 C11 H11 115.0 . . ?
C10 C11 H11 115.0 . . ?
C14 C11 H11 115.0 . . ?
C11 C12 C13 85.8(4) . . ?
C11 C12 H12A 114.4 . . ?
C13 C12 H12A 114.4 . . ?
C11 C12 H12B 114.4 . . ?
C13 C12 H12B 114.4 . . ?
H12A C12 H12B 111.5 . . ?
C8 C13 C14 110.1(4) . . ?
C8 C13 C12 107.0(4) . . ?
C14 C13 C12 87.3(4) . . ?
C8 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C12 C13 H13 116.2 . . ?
C15 C14 C16 108.0(4) . . ?
C15 C14 C13 118.8(4) . . ?
C16 C14 C13 112.6(4) . . ?
C15 C14 C11 118.8(4) . . ?
C16 C14 C11 112.6(4) . . ?
C13 C14 C11 84.6(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 Cu1 O4 88.76(15) . . ?
O1 Cu1 N1 174.37(16) . . ?
O4 Cu1 N1 96.57(16) . . ?
O1 Cu1 N2 94.19(15) . . ?
O4 Cu1 N2 177.02(17) . . ?
N1 Cu1 N2 80.47(16) . . ?
O1 Cu1 N3 79.86(14) . 4_466 ?
O4 Cu1 N3 80.77(16) . 4_466 ?
N1 Cu1 N3 99.16(16) . 4_466 ?
N2 Cu1 N3 99.31(16) . 4_466 ?
C4 N1 C1 117.9(4) . . ?
C4 N1 Cu1 115.7(3) . . ?
C1 N1 Cu1 126.4(4) . . ?
C9 N2 C5 118.3(4) . . ?
C9 N2 Cu1 125.8(3) . . ?
C5 N2 Cu1 115.8(3) . . ?
C2 N3 C3 117.1(5) . . ?
C2 N3 Cu1 113.6(3) . 4_566 ?
C3 N3 Cu1 125.6(4) . 4_566 ?
O2 N4 O3 124.3(4) . . ?
O2 N4 O1 118.1(4) . . ?
O3 N4 O1 117.6(4) . . ?
O6 N5 O5 133.6(5) . . ?
O6 N5 O4 115.2(5) . . ?
O5 N5 O4 110.4(5) . . ?
N4 O1 Cu1 115.5(3) . . ?
N5 O4 Cu1 119.7(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
N1 C1 C2 N3 -3.3(7) . . . . ?
N3 C3 C4 N1 -0.8(7) . . . . ?
N3 C3 C4 C5 -179.9(5) . . . . ?
N1 C4 C5 N2 1.4(6) . . . . ?
C3 C4 C5 N2 -179.4(5) . . . . ?
N1 C4 C5 C6 -177.7(4) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
N2 C5 C6 C7 2.2(7) . . . . ?
C4 C5 C6 C7 -178.7(5) . . . . ?
C5 C6 C7 C8 -0.2(7) . . . . ?
C5 C6 C7 C10 178.7(4) . . . . ?
C6 C7 C8 C9 -1.6(7) . . . . ?
C10 C7 C8 C9 179.4(5) . . . . ?
C6 C7 C8 C13 179.5(4) . . . . ?
C10 C7 C8 C13 0.6(6) . . . . ?
C7 C8 C9 N2 1.7(8) . . . . ?
C13 C8 C9 N2 -179.6(4) . . . . ?
C8 C7 C10 C11 -2.6(6) . . . . ?
C6 C7 C10 C11 178.6(4) . . . . ?
C7 C10 C11 C12 -45.4(6) . . . . ?
C7 C10 C11 C14 50.2(5) . . . . ?
C10 C11 C12 C13 82.7(4) . . . . ?
C14 C11 C12 C13 -28.1(3) . . . . ?
C9 C8 C13 C14 134.9(5) . . . . ?
C7 C8 C13 C14 -46.3(6) . . . . ?
C9 C8 C13 C12 -131.6(5) . . . . ?
C7 C8 C13 C12 47.2(6) . . . . ?
C11 C12 C13 C8 -81.7(4) . . . . ?
C11 C12 C13 C14 28.5(3) . . . . ?
C8 C13 C14 C15 -40.5(6) . . . . ?
C12 C13 C14 C15 -147.7(4) . . . . ?
C8 C13 C14 C16 -168.2(5) . . . . ?
C12 C13 C14 C16 84.6(5) . . . . ?
C8 C13 C14 C11 79.5(4) . . . . ?
C12 C13 C14 C11 -27.7(3) . . . . ?
C12 C11 C14 C15 148.4(4) . . . . ?
C10 C11 C14 C15 37.0(6) . . . . ?
C12 C11 C14 C16 -84.0(4) . . . . ?
C10 C11 C14 C16 164.6(4) . . . . ?
C12 C11 C14 C13 28.4(4) . . . . ?
C10 C11 C14 C13 -83.1(4) . . . . ?
C3 C4 N1 C1 -0.6(7) . . . . ?
C5 C4 N1 C1 178.7(4) . . . . ?
C3 C4 N1 Cu1 178.4(4) . . . . ?
C5 C4 N1 Cu1 -2.3(5) . . . . ?
C2 C1 N1 C4 2.5(7) . . . . ?
C2 C1 N1 Cu1 -176.4(3) . . . . ?
C8 C9 N2 C5 0.3(7) . . . . ?
C8 C9 N2 Cu1 178.6(4) . . . . ?
C6 C5 N2 C9 -2.3(7) . . . . ?
C4 C5 N2 C9 178.5(4) . . . . ?
C6 C5 N2 Cu1 179.3(4) . . . . ?
C4 C5 N2 Cu1 0.1(5) . . . . ?
C1 C2 N3 C3 1.9(7) . . . . ?
C1 C2 N3 Cu1 -157.8(4) . . . 4_566 ?
C4 C3 N3 C2 0.1(7) . . . . ?
C4 C3 N3 Cu1 157.1(4) . . . 4_566 ?
O2 N4 O1 Cu1 -168.1(3) . . . . ?
O3 N4 O1 Cu1 12.0(5) . . . . ?
O6 N5 O4 Cu1 -9.0(6) . . . . ?
O5 N5 O4 Cu1 162.1(4) . . . . ?

_refine_diff_density_max         0.821
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_S-1-Cu
_database_code_depnum_ccdc_archive 'CCDC 2216908'
loop_
_audit_author_name
_audit_author_address
'Xi-Li Li'
;zhengzhou University of Light Industry
China
;
_audit_update_record             
;
2023-01-13 deposited with the CCDC.	2023-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H17 Cu N5 O6'
_chemical_formula_sum            'C16 H17 Cu N5 O6'
_chemical_formula_weight         438.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.4166(9)
_cell_length_b                   9.0426(8)
_cell_length_c                   19.3600(18)
_cell_angle_alpha                90
_cell_angle_beta                 105.247(2)
_cell_angle_gamma                90
_cell_volume                     1759.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6224
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      28.42

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_F_000             900
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.289
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.80
_exptl_absorpt_process_details   'SADABS, Bruker-2018'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17024
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_av_R_equivalents  0.0121
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.090
_diffrn_reflns_theta_max         28.401
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8143
_reflns_number_gt                6951
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    1.000

_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       'APEX2 (Bruker, 2013)'
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion 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)+(0.0454P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.020(15)
_chemical_absolute_configuration rmad
_refine_ls_number_reflns         8143
_refine_ls_number_parameters     510
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.0931
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
C1 C 0.1265(6) -0.0586(6) 0.1384(3) 0.0216(13) Uani 1 1 d . . . . .
H1 H 0.0378 -0.0750 0.1144 0.026 Uiso 1 1 calc R U . . .
C2 C 0.1989(6) -0.1687(6) 0.1822(3) 0.0193(12) Uani 1 1 d . . . . .
H2 H 0.1569 -0.2579 0.1861 0.023 Uiso 1 1 calc R U . . .
C3 C 0.3823(6) -0.0211(6) 0.2102(3) 0.0224(12) Uani 1 1 d . . . . .
H3 H 0.4704 -0.0048 0.2352 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3140(5) 0.0897(6) 0.1654(2) 0.0185(11) Uani 1 1 d . . . . .
C5 C 0.3732(5) 0.2306(6) 0.1513(2) 0.0165(10) Uani 1 1 d . . . . .
C6 C 0.5058(5) 0.2692(6) 0.1802(3) 0.0190(12) Uani 1 1 d . . . . .
H6 H 0.5635 0.2036 0.2101 0.023 Uiso 1 1 calc R U . . .
C7 C 0.5512(5) 0.4039(6) 0.1646(3) 0.0167(11) Uani 1 1 d . . . . .
C8 C 0.4629(5) 0.4996(6) 0.1180(3) 0.0186(11) Uani 1 1 d . . . . .
C9 C 0.3335(6) 0.4550(6) 0.0899(3) 0.0186(12) Uani 1 1 d . . . . .
H9 H 0.2758 0.5176 0.0582 0.022 Uiso 1 1 calc R U . . .
C10 C 0.6930(6) 0.4556(7) 0.1950(3) 0.0246(13) Uani 1 1 d . . . . .
H10A H 0.7534 0.3869 0.1814 0.030 Uiso 1 1 calc R U . . .
H10B H 0.7133 0.4570 0.2469 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7135(5) 0.6107(7) 0.1678(3) 0.0232(11) Uani 1 1 d . . . . .
H11 H 0.8030 0.6517 0.1864 0.028 Uiso 1 1 calc R U . . .
C12 C 0.5994(5) 0.7110(6) 0.1758(3) 0.0271(14) Uani 1 1 d . . . . .
H12A H 0.6186 0.8159 0.1750 0.033 Uiso 1 1 calc R U . . .
H12B H 0.5642 0.6860 0.2160 0.033 Uiso 1 1 calc R U . . .
C13 C 0.5159(5) 0.6477(6) 0.1019(3) 0.0189(11) Uani 1 1 d . . . . .
H13 H 0.4528 0.7150 0.0707 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6544(5) 0.6240(7) 0.0845(3) 0.0229(11) Uani 1 1 d . . . . .
C15 C 0.6668(6) 0.4956(7) 0.0366(3) 0.0245(13) Uani 1 1 d . . . . .
H15A H 0.6065 0.5095 -0.0098 0.037 Uiso 1 1 calc R U . . .
H15B H 0.6455 0.4052 0.0572 0.037 Uiso 1 1 calc R U . . .
H15C H 0.7563 0.4906 0.0321 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6992(5) 0.7648(7) 0.0542(3) 0.0273(13) Uani 1 1 d . . . . .
H16A H 0.7947 0.7685 0.0667 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6658 0.8495 0.0738 0.041 Uiso 1 1 calc R U . . .
H16C H 0.6655 0.7651 0.0030 0.041 Uiso 1 1 calc R U . . .
Cu1 Cu 0.09955(7) 0.24621(6) 0.07298(3) 0.01640(15) Uani 1 1 d . . . . .
N1 N 0.2866(4) 0.3236(5) 0.1065(2) 0.0155(9) Uani 1 1 d . . . . .
N2 N 0.1837(5) 0.0703(5) 0.1307(2) 0.0185(10) Uani 1 1 d . . . . .
N3 N 0.3248(5) -0.1517(5) 0.2185(2) 0.0227(10) Uani 1 1 d . . . . .
N7 N -0.1372(5) 0.1724(5) 0.1023(2) 0.0208(10) Uani 1 1 d . . . . .
N8 N 0.0730(5) 0.0391(5) -0.0664(2) 0.0201(10) Uani 1 1 d . . . . .
O1 O -0.0843(4) 0.1685(4) 0.04893(18) 0.0236(9) Uani 1 1 d . . . . .
O2 O 0.0969(4) 0.1672(4) -0.04123(19) 0.0205(9) Uani 1 1 d . . . . .
O3 O 0.0618(4) 0.0122(4) -0.12998(19) 0.0251(9) Uani 1 1 d . . . . .
O4 O 0.0630(4) -0.0653(4) -0.02285(19) 0.0201(9) Uani 1 1 d . . . . .
O5 O -0.2552(4) 0.1348(5) 0.0913(2) 0.0296(9) Uani 1 1 d . . . . .
O6 O -0.0689(4) 0.2142(5) 0.16145(18) 0.0270(10) Uani 1 1 d . . . . .
C17 C 0.4260(5) 1.4162(6) 0.3572(3) 0.0152(11) Uani 1 1 d . . . . .
H17 H 0.5109 1.4378 0.3855 0.018 Uiso 1 1 calc R U . . .
C18 C 0.3612(6) 1.5163(6) 0.3057(3) 0.0201(12) Uani 1 1 d . . . . .
H18 H 0.4029 1.6056 0.3018 0.024 Uiso 1 1 calc R U . . .
C19 C 0.1834(5) 1.3629(6) 0.2718(3) 0.0172(11) Uani 1 1 d . . . . .
H19 H 0.0999 1.3406 0.2422 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2430(5) 1.2636(6) 0.3246(2) 0.0161(10) Uani 1 1 d . . . . .
C21 C 0.1800(5) 1.1281(6) 0.3443(2) 0.0138(10) Uani 1 1 d . . . . .
C22 C 0.0478(5) 1.0902(6) 0.3126(2) 0.0158(11) Uani 1 1 d . . . . .
H22 H -0.0034 1.1442 0.2743 0.019 Uiso 1 1 calc R U . . .
C23 C -0.0055(5) 0.9690(6) 0.3401(3) 0.0180(11) Uani 1 1 d . . . . .
C24 C 0.0714(6) 0.8986(6) 0.4012(3) 0.0204(12) Uani 1 1 d . . . . .
C25 C 0.2045(5) 0.9378(6) 0.4270(3) 0.0171(11) Uani 1 1 d . . . . .
H25 H 0.2580 0.8848 0.4650 0.020 Uiso 1 1 calc R U . . .
C26 C -0.1465(5) 0.9169(6) 0.3075(3) 0.0157(11) Uani 1 1 d . . . . .
H26A H -0.1537 0.8757 0.2604 0.019 Uiso 1 1 calc R U . . .
H26B H -0.2073 0.9998 0.3023 0.019 Uiso 1 1 calc R U . . .
C27 C -0.1837(6) 0.7981(6) 0.3563(3) 0.0218(12) Uani 1 1 d . . . . .
H27 H -0.2758 0.7628 0.3413 0.026 Uiso 1 1 calc R U . . .
C28 C -0.1348(5) 0.8498(7) 0.4359(3) 0.0255(13) Uani 1 1 d . . . . .
H28A H -0.1346 0.9562 0.4422 0.031 Uiso 1 1 calc R U . . .
H28B H -0.1776 0.8000 0.4682 0.031 Uiso 1 1 calc R U . . .
C29 C 0.0021(6) 0.7842(6) 0.4349(3) 0.0227(13) Uani 1 1 d . . . . .
H29 H 0.0544 0.7392 0.4795 0.027 Uiso 1 1 calc R U . . .
C30 C -0.0760(6) 0.6758(7) 0.3755(3) 0.0235(12) Uani 1 1 d . . . . .
C31 C -0.1293(7) 0.5419(7) 0.4083(3) 0.0341(15) Uani 1 1 d . . . . .
H31A H -0.2017 0.4981 0.3730 0.051 Uiso 1 1 calc R U . . .
H31B H -0.1599 0.5737 0.4485 0.051 Uiso 1 1 calc R U . . .
H31C H -0.0595 0.4705 0.4238 0.051 Uiso 1 1 calc R U . . .
C32 C -0.0078(6) 0.6237(7) 0.3221(3) 0.0288(12) Uani 1 1 d . . . . .
H32A H 0.0746 0.5771 0.3461 0.043 Uiso 1 1 calc R U . . .
H32B H 0.0097 0.7064 0.2948 0.043 Uiso 1 1 calc R U . . .
H32C H -0.0635 0.5539 0.2905 0.043 Uiso 1 1 calc R U . . .
Cu2 Cu 0.44583(5) 1.11660(7) 0.42884(3) 0.01203(14) Uani 1 1 d . . . . .
N4 N 0.3679(4) 1.2885(4) 0.36665(19) 0.0111(9) Uani 1 1 d . . . . .
N5 N 0.2575(4) 1.0492(5) 0.3988(2) 0.0140(9) Uani 1 1 d . . . . .
N6 N 0.2414(4) 1.4904(5) 0.2615(2) 0.0196(10) Uani 1 1 d . . . . .
N9 N 0.5192(4) 0.8212(5) 0.4342(2) 0.0120(9) Uani 1 1 d . . . . .
N10 N 0.6735(4) 1.1762(5) 0.3902(2) 0.0179(10) Uani 1 1 d . . . . .
O7 O 0.5104(3) 0.9255(4) 0.47799(17) 0.0139(8) Uani 1 1 d . . . . .
O8 O 0.4883(4) 0.8459(5) 0.36960(18) 0.0270(10) Uani 1 1 d . . . . .
O9 O 0.5571(4) 0.6961(4) 0.45978(18) 0.0174(8) Uani 1 1 d . . . . .
O10 O 0.6307(3) 1.1865(4) 0.44676(17) 0.0167(8) Uani 1 1 d . . . . .
O11 O 0.5960(4) 1.1300(5) 0.33394(18) 0.0263(9) Uani 1 1 d . . . . .
O12 O 0.7878(4) 1.2134(4) 0.3937(2) 0.0293(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N2 1.335(7) . ?
C1 C2 1.394(8) . ?
C1 H1 0.9300 . ?
C2 N3 1.325(7) . ?
C2 H2 0.9300 . ?
C3 N3 1.353(7) . ?
C3 C4 1.393(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.358(7) . ?
C4 C5 1.472(8) . ?
C5 N1 1.365(6) . ?
C5 C6 1.392(7) . ?
C6 C7 1.369(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.404(7) . ?
C7 C10 1.513(8) . ?
C8 C9 1.375(7) . ?
C8 C13 1.512(7) . ?
C9 N1 1.356(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.533(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.535(7) . ?
C11 C14 1.572(7) . ?
C11 H11 0.9800 . ?
C12 C13 1.574(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.579(7) . ?
C13 H13 0.9800 . ?
C14 C15 1.513(8) . ?
C14 C16 1.526(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Cu1 O1 1.977(4) . ?
Cu1 N2 2.008(4) . ?
Cu1 N1 2.010(5) . ?
Cu1 O2 2.317(3) . ?
Cu1 O4 2.418(4) 2 ?
N7 O6 1.238(5) . ?
N7 O5 1.239(6) . ?
N7 O1 1.292(5) . ?
N8 O3 1.230(5) . ?
N8 O2 1.256(6) . ?
N8 O4 1.288(6) . ?
O4 Cu1 2.418(4) 2_545 ?
C17 N4 1.338(7) . ?
C17 C18 1.383(7) . ?
C17 H17 0.9300 . ?
C18 N6 1.336(7) . ?
C18 H18 0.9300 . ?
C19 N6 1.340(7) . ?
C19 C20 1.380(7) . ?
C19 H19 0.9300 . ?
C20 N4 1.360(6) . ?
C20 C21 1.487(8) . ?
C21 N5 1.352(6) . ?
C21 C22 1.395(7) . ?
C22 C23 1.395(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(7) . ?
C23 C26 1.513(7) . ?
C24 C25 1.390(8) . ?
C24 C29 1.505(8) . ?
C25 N5 1.332(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.546(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C30 1.549(8) . ?
C27 C28 1.562(7) . ?
C27 H27 0.9800 . ?
C28 C29 1.549(8) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.566(8) . ?
C29 H29 0.9800 . ?
C30 C32 1.477(8) . ?
C30 C31 1.537(8) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
Cu2 O10 1.969(3) . ?
Cu2 N5 1.989(4) . ?
Cu2 O7 2.002(4) . ?
Cu2 N4 2.003(4) . ?
Cu2 O9 2.281(3) 2_656 ?
N9 O8 1.227(5) . ?
N9 O9 1.255(5) . ?
N9 O7 1.288(5) . ?
N10 O12 1.221(6) . ?
N10 O11 1.245(5) . ?
N10 O10 1.290(5) . ?
O9 Cu2 2.281(3) 2_646 ?

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
N2 C1 C2 120.4(5) . . ?
N2 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
N3 C2 C1 122.8(5) . . ?
N3 C2 H2 118.6 . . ?
C1 C2 H2 118.6 . . ?
N3 C3 C4 122.2(5) . . ?
N3 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
N2 C4 C3 119.7(5) . . ?
N2 C4 C5 115.7(5) . . ?
C3 C4 C5 124.6(5) . . ?
N1 C5 C6 121.5(5) . . ?
N1 C5 C4 114.3(5) . . ?
C6 C5 C4 124.2(5) . . ?
C7 C6 C5 119.9(5) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C6 C7 C8 119.0(5) . . ?
C6 C7 C10 123.2(5) . . ?
C8 C7 C10 117.8(5) . . ?
C9 C8 C7 118.8(5) . . ?
C9 C8 C13 123.4(5) . . ?
C7 C8 C13 117.8(5) . . ?
N1 C9 C8 122.7(5) . . ?
N1 C9 H9 118.6 . . ?
C8 C9 H9 118.6 . . ?
C7 C10 C11 111.0(5) . . ?
C7 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
C7 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C10 C11 C12 108.9(4) . . ?
C10 C11 C14 111.8(5) . . ?
C12 C11 C14 87.3(4) . . ?
C10 C11 H11 115.2 . . ?
C12 C11 H11 115.2 . . ?
C14 C11 H11 115.2 . . ?
C11 C12 C13 87.2(4) . . ?
C11 C12 H12A 114.1 . . ?
C13 C12 H12A 114.1 . . ?
C11 C12 H12B 114.1 . . ?
C13 C12 H12B 114.1 . . ?
H12A C12 H12B 111.3 . . ?
C8 C13 C12 106.2(4) . . ?
C8 C13 C14 109.1(4) . . ?
C12 C13 C14 85.7(4) . . ?
C8 C13 H13 117.1 . . ?
C12 C13 H13 117.1 . . ?
C14 C13 H13 117.1 . . ?
C15 C14 C16 108.7(4) . . ?
C15 C14 C11 119.7(5) . . ?
C16 C14 C11 112.4(5) . . ?
C15 C14 C13 117.7(5) . . ?
C16 C14 C13 111.0(5) . . ?
C11 C14 C13 85.8(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 Cu1 N2 95.95(17) . . ?
O1 Cu1 N1 175.01(15) . . ?
N2 Cu1 N1 81.49(18) . . ?
O1 Cu1 O2 84.14(14) . . ?
N2 Cu1 O2 100.41(15) . . ?
N1 Cu1 O2 100.51(15) . . ?
O1 Cu1 O4 67.87(15) . 2 ?
N2 Cu1 O4 159.83(15) . 2 ?
N1 Cu1 O4 113.64(16) . 2 ?
O2 Cu1 O4 90.15(13) . 2 ?
C9 N1 C5 118.1(5) . . ?
C9 N1 Cu1 127.5(4) . . ?
C5 N1 Cu1 114.4(4) . . ?
C1 N2 C4 118.4(5) . . ?
C1 N2 Cu1 127.7(4) . . ?
C4 N2 Cu1 113.9(4) . . ?
C2 N3 C3 116.5(5) . . ?
O6 N7 O5 123.0(4) . . ?
O6 N7 O1 119.1(4) . . ?
O5 N7 O1 117.9(4) . . ?
O3 N8 O2 121.8(4) . . ?
O3 N8 O4 120.5(4) . . ?
O2 N8 O4 117.7(4) . . ?
N7 O1 Cu1 113.1(3) . . ?
N8 O2 Cu1 127.3(3) . . ?
N8 O4 Cu1 115.0(3) . 2_545 ?
N4 C17 C18 120.7(5) . . ?
N4 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
N6 C18 C17 123.0(5) . . ?
N6 C18 H18 118.5 . . ?
C17 C18 H18 118.5 . . ?
N6 C19 C20 122.6(5) . . ?
N6 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
N4 C20 C19 120.6(5) . . ?
N4 C20 C21 113.6(4) . . ?
C19 C20 C21 125.8(5) . . ?
N5 C21 C22 122.2(5) . . ?
N5 C21 C20 115.0(4) . . ?
C22 C21 C20 122.7(4) . . ?
C21 C22 C23 118.1(5) . . ?
C21 C22 H22 121.0 . . ?
C23 C22 H22 121.0 . . ?
C22 C23 C24 118.9(5) . . ?
C22 C23 C26 121.7(5) . . ?
C24 C23 C26 119.3(5) . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 C29 124.5(5) . . ?
C23 C24 C29 116.5(5) . . ?
N5 C25 C24 121.8(5) . . ?
N5 C25 H25 119.1 . . ?
C24 C25 H25 119.1 . . ?
C23 C26 C27 109.5(4) . . ?
C23 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C23 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C26 C27 C30 111.1(4) . . ?
C26 C27 C28 109.0(4) . . ?
C30 C27 C28 87.1(4) . . ?
C26 C27 H27 115.4 . . ?
C30 C27 H27 115.4 . . ?
C28 C27 H27 115.4 . . ?
C29 C28 C27 86.3(4) . . ?
C29 C28 H28A 114.3 . . ?
C27 C28 H28A 114.3 . . ?
C29 C28 H28B 114.3 . . ?
C27 C28 H28B 114.3 . . ?
H28A C28 H28B 111.4 . . ?
C24 C29 C28 106.9(5) . . ?
C24 C29 C30 109.1(4) . . ?
C28 C29 C30 87.0(4) . . ?
C24 C29 H29 116.6 . . ?
C28 C29 H29 116.6 . . ?
C30 C29 H29 116.6 . . ?
C32 C30 C31 109.3(5) . . ?
C32 C30 C27 120.7(5) . . ?
C31 C30 C27 110.1(5) . . ?
C32 C30 C29 117.4(5) . . ?
C31 C30 C29 111.3(4) . . ?
C27 C30 C29 86.2(4) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O10 Cu2 N5 173.41(15) . . ?
O10 Cu2 O7 90.16(15) . . ?
N5 Cu2 O7 93.24(16) . . ?
O10 Cu2 N4 94.57(16) . . ?
N5 Cu2 N4 81.35(17) . . ?
O7 Cu2 N4 171.18(15) . . ?
O10 Cu2 O9 89.29(14) . 2_656 ?
N5 Cu2 O9 96.63(15) . 2_656 ?
O7 Cu2 O9 84.79(13) . 2_656 ?
N4 Cu2 O9 102.69(14) . 2_656 ?
C17 N4 C20 117.2(4) . . ?
C17 N4 Cu2 128.7(4) . . ?
C20 N4 Cu2 113.8(3) . . ?
C25 N5 C21 119.4(4) . . ?
C25 N5 Cu2 126.5(4) . . ?
C21 N5 Cu2 114.0(3) . . ?
C18 N6 C19 115.9(5) . . ?
O8 N9 O9 122.5(4) . . ?
O8 N9 O7 119.5(4) . . ?
O9 N9 O7 118.0(4) . . ?
O12 N10 O11 122.6(4) . . ?
O12 N10 O10 118.8(4) . . ?
O11 N10 O10 118.6(4) . . ?
N9 O7 Cu2 113.1(3) . . ?
N9 O9 Cu2 125.2(3) . 2_646 ?
N10 O10 Cu2 111.6(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
N2 C1 C2 N3 0.9(8) . . . . ?
N3 C3 C4 N2 2.7(8) . . . . ?
N3 C3 C4 C5 -176.6(5) . . . . ?
N2 C4 C5 N1 1.7(6) . . . . ?
C3 C4 C5 N1 -178.9(5) . . . . ?
N2 C4 C5 C6 -178.2(5) . . . . ?
C3 C4 C5 C6 1.1(8) . . . . ?
N1 C5 C6 C7 0.9(7) . . . . ?
C4 C5 C6 C7 -179.2(5) . . . . ?
C5 C6 C7 C8 -1.4(7) . . . . ?
C5 C6 C7 C10 178.6(5) . . . . ?
C6 C7 C8 C9 0.2(7) . . . . ?
C10 C7 C8 C9 -179.8(5) . . . . ?
C6 C7 C8 C13 179.9(4) . . . . ?
C10 C7 C8 C13 -0.1(7) . . . . ?
C7 C8 C9 N1 1.6(8) . . . . ?
C13 C8 C9 N1 -178.1(4) . . . . ?
C6 C7 C10 C11 -180.0(5) . . . . ?
C8 C7 C10 C11 0.0(7) . . . . ?
C7 C10 C11 C12 47.5(6) . . . . ?
C7 C10 C11 C14 -47.2(6) . . . . ?
C10 C11 C12 C13 -84.1(5) . . . . ?
C14 C11 C12 C13 28.0(4) . . . . ?
C9 C8 C13 C12 134.7(5) . . . . ?
C7 C8 C13 C12 -45.0(6) . . . . ?
C9 C8 C13 C14 -134.3(5) . . . . ?
C7 C8 C13 C14 46.0(6) . . . . ?
C11 C12 C13 C8 80.7(4) . . . . ?
C11 C12 C13 C14 -27.9(4) . . . . ?
C10 C11 C14 C15 -38.3(7) . . . . ?
C12 C11 C14 C15 -147.6(5) . . . . ?
C10 C11 C14 C16 -167.7(5) . . . . ?
C12 C11 C14 C16 83.0(5) . . . . ?
C10 C11 C14 C13 81.3(5) . . . . ?
C12 C11 C14 C13 -28.0(4) . . . . ?
C8 C13 C14 C15 43.2(6) . . . . ?
C12 C13 C14 C15 148.8(5) . . . . ?
C8 C13 C14 C16 169.2(5) . . . . ?
C12 C13 C14 C16 -85.1(5) . . . . ?
C8 C13 C14 C11 -78.4(5) . . . . ?
C12 C13 C14 C11 27.3(4) . . . . ?
C8 C9 N1 C5 -2.1(7) . . . . ?
C8 C9 N1 Cu1 177.5(4) . . . . ?
C6 C5 N1 C9 0.8(7) . . . . ?
C4 C5 N1 C9 -179.1(4) . . . . ?
C6 C5 N1 Cu1 -178.8(4) . . . . ?
C4 C5 N1 Cu1 1.3(5) . . . . ?
C2 C1 N2 C4 1.2(8) . . . . ?
C2 C1 N2 Cu1 -178.4(4) . . . . ?
C3 C4 N2 C1 -2.9(7) . . . . ?
C5 C4 N2 C1 176.5(4) . . . . ?
C3 C4 N2 Cu1 176.8(4) . . . . ?
C5 C4 N2 Cu1 -3.9(5) . . . . ?
C1 C2 N3 C3 -1.2(8) . . . . ?
C4 C3 N3 C2 -0.6(8) . . . . ?
O6 N7 O1 Cu1 -3.9(6) . . . . ?
O5 N7 O1 Cu1 175.5(4) . . . . ?
O3 N8 O2 Cu1 173.0(3) . . . . ?
O4 N8 O2 Cu1 -8.3(7) . . . . ?
O3 N8 O4 Cu1 -36.5(6) . . . 2_545 ?
O2 N8 O4 Cu1 144.8(4) . . . 2_545 ?
N4 C17 C18 N6 -2.5(8) . . . . ?
N6 C19 C20 N4 -3.3(7) . . . . ?
N6 C19 C20 C21 173.3(4) . . . . ?
N4 C20 C21 N5 -2.0(6) . . . . ?
C19 C20 C21 N5 -178.9(5) . . . . ?
N4 C20 C21 C22 173.6(4) . . . . ?
C19 C20 C21 C22 -3.2(8) . . . . ?
N5 C21 C22 C23 1.8(7) . . . . ?
C20 C21 C22 C23 -173.5(4) . . . . ?
C21 C22 C23 C24 5.1(7) . . . . ?
C21 C22 C23 C26 -178.0(5) . . . . ?
C22 C23 C24 C25 -8.8(8) . . . . ?
C26 C23 C24 C25 174.2(5) . . . . ?
C22 C23 C24 C29 170.9(5) . . . . ?
C26 C23 C24 C29 -6.1(7) . . . . ?
C23 C24 C25 N5 5.9(8) . . . . ?
C29 C24 C25 N5 -173.8(5) . . . . ?
C22 C23 C26 C27 -171.0(5) . . . . ?
C24 C23 C26 C27 6.0(7) . . . . ?
C23 C26 C27 C30 -50.4(6) . . . . ?
C23 C26 C27 C28 43.9(6) . . . . ?
C26 C27 C28 C29 -83.9(5) . . . . ?
C30 C27 C28 C29 27.4(4) . . . . ?
C25 C24 C29 C28 136.0(6) . . . . ?
C23 C24 C29 C28 -43.7(6) . . . . ?
C25 C24 C29 C30 -131.3(6) . . . . ?
C23 C24 C29 C30 49.0(6) . . . . ?
C27 C28 C29 C24 82.0(5) . . . . ?
C27 C28 C29 C30 -27.1(4) . . . . ?
C26 C27 C30 C32 -37.7(7) . . . . ?
C28 C27 C30 C32 -146.9(5) . . . . ?
C26 C27 C30 C31 -166.6(4) . . . . ?
C28 C27 C30 C31 84.2(5) . . . . ?
C26 C27 C30 C29 82.1(5) . . . . ?
C28 C27 C30 C29 -27.1(4) . . . . ?
C24 C29 C30 C32 43.4(7) . . . . ?
C28 C29 C30 C32 150.2(5) . . . . ?
C24 C29 C30 C31 170.5(5) . . . . ?
C28 C29 C30 C31 -82.7(5) . . . . ?
C24 C29 C30 C27 -79.4(5) . . . . ?
C28 C29 C30 C27 27.4(4) . . . . ?
C18 C17 N4 C20 -1.0(7) . . . . ?
C18 C17 N4 Cu2 172.6(4) . . . . ?
C19 C20 N4 C17 3.8(7) . . . . ?
C21 C20 N4 C17 -173.2(4) . . . . ?
C19 C20 N4 Cu2 -170.8(4) . . . . ?
C21 C20 N4 Cu2 12.2(5) . . . . ?
C24 C25 N5 C21 0.9(8) . . . . ?
C24 C25 N5 Cu2 -179.1(4) . . . . ?
C22 C21 N5 C25 -4.9(7) . . . . ?
C20 C21 N5 C25 170.8(4) . . . . ?
C22 C21 N5 Cu2 175.2(4) . . . . ?
C20 C21 N5 Cu2 -9.2(5) . . . . ?
C17 C18 N6 C19 3.0(7) . . . . ?
C20 C19 N6 C18 -0.1(7) . . . . ?
O8 N9 O7 Cu2 -0.5(6) . . . . ?
O9 N9 O7 Cu2 -179.0(3) . . . . ?
O8 N9 O9 Cu2 -159.6(4) . . . 2_646 ?
O7 N9 O9 Cu2 18.9(6) . . . 2_646 ?
O12 N10 O10 Cu2 -178.8(3) . . . . ?
O11 N10 O10 Cu2 1.9(6) . . . . ?

_refine_diff_density_max         1.526
_refine_diff_density_min         -1.392
_refine_diff_density_rms         0.103

