# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_mo_12012025_cu_clo4_pmdt_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2496916'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KUMAR'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2025-10-21 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C11 H26 Cu N4, Cl O4'
_chemical_formula_sum            'C11 H26 Cl Cu N4 O4'
_chemical_formula_weight         377.35
_chemical_absolute_configuration ?
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'

_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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        P1
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   7.3803(7)
_cell_length_b                   7.4795(7)
_cell_length_c                   8.8543(8)
_cell_angle_alpha                87.186(3)
_cell_angle_beta                 77.327(4)
_cell_angle_gamma                63.600(3)
_cell_volume                     426.47(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6331
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1297 before and 0.0731 after correction.
The Ratio of minimum to maximum transmission is 0.8490.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             198
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14467
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.370
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.957
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                4065
_reflns_number_total             4150
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.813
_refine_diff_density_rms         0.089
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.050(17)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.037
_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)+(0.0799P)²+0.0891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1081
_refine_ls_wR_factor_ref         0.1087
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.94993
 0.05007
2. Uiso/Uaniso restraints and constraints
Uanis(O1) = Uanis(O2)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C7(H7A,H7B), C6(H6A,H6B)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C9(H9A,H9B,H9C), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C),
 C5(H5A,H5B,H5C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Cu01 Cu 0.54874(2) 0.37688(2) 0.32669(2) 0.02408(16) Uani 1 1 d . . . . .
Cl1 Cl 0.32297(16) 1.04103(16) 0.81841(12) 0.0281(2) Uani 1 1 d . . . . .
N1 N 0.5828(6) 0.4040(6) 0.0877(4) 0.0230(7) Uani 1 1 d . . . . .
N2 N 0.6797(6) 0.0564(5) 0.2732(4) 0.0233(7) Uani 1 1 d . . . . .
N4 N 0.3073(6) 0.5254(6) 0.4817(5) 0.0279(8) Uani 1 1 d . . . . .
N3 N 0.8135(6) 0.3028(6) 0.4270(5) 0.0265(7) Uani 1 1 d . . . . .
C10 C 0.1825(7) 0.5994(7) 0.5905(6) 0.0288(9) Uani 1 1 d . . . . .
O4 O 0.2663(8) 1.0278(10) 0.9827(6) 0.0597(14) Uani 1 1 d . . . . .
C4 C 0.6849(8) 0.0409(7) 0.1065(6) 0.0296(9) Uani 1 1 d . . . . .
H4A H 0.549823 0.053284 0.094110 0.036 Uiso 1 1 calc R U . . .
H4B H 0.793387 -0.092313 0.061977 0.036 Uiso 1 1 calc R U . . .
C1 C 0.3798(8) 0.4667(9) 0.0457(6) 0.0350(10) Uani 1 1 d . . . . .
H1A H 0.317443 0.380142 0.093245 0.052 Uiso 1 1 calc R U . . .
H1B H 0.400573 0.455549 -0.067279 0.052 Uiso 1 1 calc R U . . .
H1C H 0.287306 0.605591 0.083375 0.052 Uiso 1 1 calc R U . . .
C3 C 0.7294(8) 0.2020(7) 0.0180(5) 0.0282(9) Uani 1 1 d . . . . .
H3A H 0.872650 0.178005 0.017643 0.034 Uiso 1 1 calc R U . . .
H3B H 0.719350 0.193860 -0.090886 0.034 Uiso 1 1 calc R U . . .
C7 C 0.8856(8) 0.0853(8) 0.4461(6) 0.0328(10) Uani 1 1 d . . . . .
H7A H 0.792028 0.064430 0.536210 0.039 Uiso 1 1 calc R U . . .
H7B H 1.026535 0.026485 0.467217 0.039 Uiso 1 1 calc R U . . .
C9 C 0.9827(8) 0.3406(8) 0.3305(7) 0.0349(10) Uani 1 1 d . . . . .
H9A H 1.032393 0.264622 0.230719 0.052 Uiso 1 1 calc R U . . .
H9B H 1.096991 0.298647 0.384051 0.052 Uiso 1 1 calc R U . . .
H9C H 0.930582 0.483635 0.312991 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6652(9) 0.5468(8) 0.0241(6) 0.0345(10) Uani 1 1 d . . . . .
H2A H 0.567189 0.681856 0.068030 0.052 Uiso 1 1 calc R U . . .
H2B H 0.683892 0.544080 -0.088918 0.052 Uiso 1 1 calc R U . . .
H2C H 0.798903 0.508782 0.051243 0.052 Uiso 1 1 calc R U . . .
C11 C 0.0254(9) 0.6913(9) 0.7314(7) 0.0415(12) Uani 1 1 d . . . . .
H11A H -0.112241 0.752552 0.707090 0.062 Uiso 1 1 calc R U . . .
H11B H 0.049820 0.794271 0.775366 0.062 Uiso 1 1 calc R U . . .
H11C H 0.032692 0.589192 0.806712 0.062 Uiso 1 1 calc R U . . .
C6 C 0.8900(7) -0.0200(7) 0.3023(6) 0.0293(9) Uani 1 1 d . . . . .
H6A H 0.982341 0.001789 0.211740 0.035 Uiso 1 1 calc R U . . .
H6B H 0.946071 -0.165570 0.316141 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5656(8) -0.0480(8) 0.3609(6) 0.0339(10) Uani 1 1 d . . . . .
H5A H 0.560506 -0.035891 0.471647 0.051 Uiso 1 1 calc R U . . .
H5B H 0.635978 -0.189525 0.325717 0.051 Uiso 1 1 calc R U . . .
H5C H 0.424043 0.011992 0.343911 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7496(9) 0.4079(9) 0.5793(6) 0.0409(12) Uani 1 1 d . . . . .
H8A H 0.698049 0.551906 0.566446 0.061 Uiso 1 1 calc R U . . .
H8B H 0.868659 0.360177 0.628260 0.061 Uiso 1 1 calc R U . . .
H8C H 0.639358 0.381795 0.644979 0.061 Uiso 1 1 calc R U . . .
O1 O 0.3109(19) 0.8896(18) 0.7419(14) 0.122(2) Uani 1 1 d . . . . .
O3 O 0.5302(9) 1.0138(14) 0.7777(7) 0.081(2) Uani 1 1 d . . . . .
O2 O 0.1912(19) 1.2269(18) 0.7793(14) 0.122(2) 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
Cu01 N1 2.086(4) . ?
Cu01 N2 2.181(4) . ?
Cu01 N4 1.900(4) . ?
Cu01 N3 2.160(4) . ?
Cl1 O4 1.434(5) . ?
Cl1 O1 1.393(12) . ?
Cl1 O3 1.414(5) . ?
Cl1 O2 1.377(13) . ?
N1 C1 1.486(6) . ?
N1 C3 1.476(6) . ?
N1 C2 1.481(6) . ?
N2 C4 1.476(6) . ?
N2 C6 1.474(6) . ?
N2 C5 1.470(5) . ?
N4 C10 1.137(6) . ?
N3 C7 1.483(6) . ?
N3 C9 1.480(6) . ?
N3 C8 1.468(6) . ?
C10 C11 1.454(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.523(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.517(7) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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 Cu01 N2 85.61(14) . . ?
N1 Cu01 N3 118.90(15) . . ?
N4 Cu01 N1 126.59(16) . . ?
N4 Cu01 N2 124.89(16) . . ?
N4 Cu01 N3 107.34(16) . . ?
N3 Cu01 N2 85.50(14) . . ?
O1 Cl1 O4 109.4(5) . . ?
O1 Cl1 O3 108.3(6) . . ?
O3 Cl1 O4 109.2(3) . . ?
O2 Cl1 O4 108.5(5) . . ?
O2 Cl1 O1 111.2(8) . . ?
O2 Cl1 O3 110.2(6) . . ?
C1 N1 Cu01 109.7(3) . . ?
C3 N1 Cu01 105.3(3) . . ?
C3 N1 C1 109.7(4) . . ?
C3 N1 C2 108.9(4) . . ?
C2 N1 Cu01 115.0(3) . . ?
C2 N1 C1 108.1(4) . . ?
C4 N2 Cu01 104.1(3) . . ?
C6 N2 Cu01 103.0(3) . . ?
C6 N2 C4 111.7(4) . . ?
C5 N2 Cu01 116.5(3) . . ?
C5 N2 C4 109.6(4) . . ?
C5 N2 C6 111.7(4) . . ?
C10 N4 Cu01 169.1(4) . . ?
C7 N3 Cu01 101.7(3) . . ?
C9 N3 Cu01 115.5(3) . . ?
C9 N3 C7 110.2(4) . . ?
C8 N3 Cu01 110.8(3) . . ?
C8 N3 C7 109.7(4) . . ?
C8 N3 C9 108.7(4) . . ?
N4 C10 C11 178.9(6) . . ?
N2 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
N2 C4 C3 111.9(4) . . ?
H4A C4 H4B 107.9 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C3 C4 111.7(4) . . ?
N1 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N3 C7 H7A 109.4 . . ?
N3 C7 H7B 109.4 . . ?
N3 C7 C6 111.4(4) . . ?
H7A C7 H7B 108.0 . . ?
C6 C7 H7A 109.4 . . ?
C6 C7 H7B 109.4 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C6 C7 110.6(4) . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N1 C3 C4 41.5(4) . . . . ?
Cu01 N2 C4 C3 34.3(4) . . . . ?
Cu01 N2 C6 C7 40.1(4) . . . . ?
Cu01 N3 C7 C6 45.2(4) . . . . ?
N2 C4 C3 N1 -54.0(5) . . . . ?
N3 C7 C6 N2 -62.4(5) . . . . ?
C4 N2 C6 C7 151.3(4) . . . . ?
C1 N1 C3 C4 -76.5(5) . . . . ?
C9 N3 C7 C6 -77.8(5) . . . . ?
C2 N1 C3 C4 165.4(4) . . . . ?
C6 N2 C4 C3 -76.1(5) . . . . ?
C5 N2 C4 C3 159.6(4) . . . . ?
C5 N2 C6 C7 -85.6(5) . . . . ?
C8 N3 C7 C6 162.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.94993
2 0.05007

####################################################################### 
# 
# 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_mo_cucnh_prabhakar_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2496918'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KUMAR'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2025-10-21 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-10-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H29 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C13 H29 Cl2 Cu N5 O8'
_chemical_formula_weight         517.85
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
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'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.5452(12)
_cell_length_b                   17.312(2)
_cell_length_c                   15.8338(19)
_cell_angle_alpha                90
_cell_angle_beta                 96.835(6)
_cell_angle_gamma                90
_cell_volume                     2325.8(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      25.77
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.215
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5776
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1585 before and 0.0861 after correction.
The Ratio of minimum to maximum transmission is 0.7749.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1076
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            73023
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.750
_diffrn_ambient_temperature      298.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3669
_reflns_number_total             4268
_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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0467
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0725P)²+2.0121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1333
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00C(H00C,H00D), C00D(H00E,H00F), C00E(H00G,H00H)
1.b Idealised Me refined as rotating group:
 C00F(H00I,H00J,H00K), C00H(H00L,H00M,H00N), C00I(H00O,H00P,H00Q), C00J(H00R,
 H00S,H00T), C00L(H00U,H00V,H00W), C00M(H00X,H00Y,H), C00P(H00Z,HA,HB)
;
_atom_sites_solution_hydrogens   geom
_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
Cu01 Cu 0.20835(4) 0.37772(2) 0.76098(2) 0.03921(15) Uani 1 1 d . . . . .
Cl1 Cl 0.23717(12) 0.65469(5) 0.52054(6) 0.0590(3) Uani 1 1 d . . . . .
Cl2 Cl 0.73381(13) 0.58219(5) 0.86976(6) 0.0619(3) Uani 1 1 d . . . . .
N2 N 0.3794(3) 0.31019(15) 0.82209(16) 0.0426(6) Uani 1 1 d . . . . .
N1 N 0.3539(3) 0.38923(16) 0.66800(17) 0.0468(6) Uani 1 1 d . . . . .
N3 N 0.0557(3) 0.31721(17) 0.82592(19) 0.0503(7) Uani 1 1 d . . . . .
N4 N 0.0303(4) 0.43406(18) 0.6910(2) 0.0552(7) Uani 1 1 d . . . . .
N5 N 0.2472(4) 0.48352(19) 0.8353(2) 0.0647(8) Uani 1 1 d . . . . .
C009 C 0.2985(4) 0.2422(2) 0.8540(3) 0.0579(9) Uani 1 1 d . . . . .
H00A H 0.368430 0.215652 0.897384 0.070 Uiso 1 1 calc R U . . .
H00B H 0.268355 0.206293 0.807900 0.070 Uiso 1 1 calc R U . . .
O4 O 0.1070(5) 0.6063(2) 0.5257(3) 0.1091(13) Uani 1 1 d . . . . .
C00B C -0.0588(4) 0.4769(2) 0.6607(2) 0.0502(8) Uani 1 1 d . . . . .
C00C C 0.4832(4) 0.2875(2) 0.7571(2) 0.0529(8) Uani 1 1 d . . . . .
H00C H 0.434253 0.246407 0.721591 0.064 Uiso 1 1 calc R U . . .
H00D H 0.583560 0.268985 0.784701 0.064 Uiso 1 1 calc R U . . .
C00D C 0.5081(4) 0.3575(2) 0.7034(2) 0.0554(9) Uani 1 1 d . . . . .
H00E H 0.567372 0.396306 0.737905 0.067 Uiso 1 1 calc R U . . .
H00F H 0.568059 0.343094 0.657514 0.067 Uiso 1 1 calc R U . . .
C00E C 0.1538(5) 0.2706(2) 0.8910(3) 0.0617(10) Uani 1 1 d . . . . .
H00G H 0.093435 0.226954 0.907891 0.074 Uiso 1 1 calc R U . . .
H00H H 0.184984 0.301893 0.940965 0.074 Uiso 1 1 calc R U . . .
C00F C 0.4731(5) 0.3510(2) 0.8934(2) 0.0610(9) Uani 1 1 d . . . . .
H00I H 0.520665 0.396086 0.872089 0.091 Uiso 1 1 calc R U . . .
H00J H 0.553876 0.317202 0.919464 0.091 Uiso 1 1 calc R U . . .
H00K H 0.405285 0.366028 0.934678 0.091 Uiso 1 1 calc R U . . .
O1 O 0.3599(7) 0.6115(3) 0.4958(4) 0.149(2) Uani 1 1 d . . . . .
C00H C 0.2848(5) 0.3422(3) 0.5942(2) 0.0667(11) Uani 1 1 d . . . . .
H00L H 0.264290 0.290822 0.612955 0.100 Uiso 1 1 calc R U . . .
H00M H 0.357636 0.339929 0.552484 0.100 Uiso 1 1 calc R U . . .
H00N H 0.188058 0.365346 0.569400 0.100 Uiso 1 1 calc R U . . .
C00I C -0.0351(5) 0.2655(3) 0.7634(3) 0.0685(11) Uani 1 1 d . . . . .
H00O H -0.101895 0.295982 0.723273 0.103 Uiso 1 1 calc R U . . .
H00P H -0.098608 0.231182 0.792619 0.103 Uiso 1 1 calc R U . . .
H00Q H 0.036455 0.235983 0.733935 0.103 Uiso 1 1 calc R U . . .
C00J C -0.1712(5) 0.5325(2) 0.6227(3) 0.0671(11) Uani 1 1 d . . . . .
H00R H -0.243545 0.507586 0.580204 0.101 Uiso 1 1 calc R U . . .
H00S H -0.116733 0.572996 0.596745 0.101 Uiso 1 1 calc R U . . .
H00T H -0.228303 0.554090 0.665744 0.101 Uiso 1 1 calc R U . . .
C00K C 0.2434(5) 0.5390(2) 0.8706(3) 0.0622(10) Uani 1 1 d . . . . .
C00L C 0.3750(5) 0.4694(2) 0.6398(3) 0.0709(11) Uani 1 1 d . . . . .
H00U H 0.275089 0.490052 0.616120 0.106 Uiso 1 1 calc R U . . .
H00V H 0.446602 0.470058 0.597501 0.106 Uiso 1 1 calc R U . . .
H00W H 0.417090 0.500258 0.687596 0.106 Uiso 1 1 calc R U . . .
C00M C -0.0555(5) 0.3658(3) 0.8676(3) 0.0726(12) Uani 1 1 d . . . . .
H00X H 0.002666 0.398845 0.908815 0.109 Uiso 1 1 calc R U . . .
H00Y H -0.124466 0.333300 0.895557 0.109 Uiso 1 1 calc R U . . .
H H -0.116696 0.396810 0.825605 0.109 Uiso 1 1 calc R U . . .
O2 O 0.2823(7) 0.6795(4) 0.6020(4) 0.177(3) Uani 1 1 d . . . . .
O3 O 0.1994(10) 0.7145(4) 0.4672(6) 0.231(4) Uani 1 1 d . . . . .
C00P C 0.2391(8) 0.6105(3) 0.9176(5) 0.119(2) Uani 1 1 d . . . . .
H00Z H 0.133103 0.629898 0.912036 0.179 Uiso 1 1 calc R U . . .
HA H 0.306683 0.647747 0.895425 0.179 Uiso 1 1 calc R U . . .
HB H 0.274587 0.601275 0.976580 0.179 Uiso 1 1 calc R U . . .
O5 O 0.6686(9) 0.5269(4) 0.8163(5) 0.211(3) Uani 1 1 d . . . . .
O8 O 0.8430(8) 0.6172(5) 0.8264(4) 0.198(3) Uani 1 1 d . . . . .
O7 O 0.6361(11) 0.6366(4) 0.8929(5) 0.220(4) Uani 1 1 d . . . . .
O6 O 0.8006(12) 0.5483(5) 0.9421(4) 0.243(4) 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
Cu01 N2 2.025(3) . ?
Cu01 N1 2.047(3) . ?
Cu01 N3 2.044(3) . ?
Cu01 N4 2.023(3) . ?
Cu01 N5 2.181(3) . ?
Cl1 O4 1.403(4) . ?
Cl1 O1 1.382(4) . ?
Cl1 O2 1.371(5) . ?
Cl1 O3 1.351(5) . ?
Cl2 O5 1.353(5) . ?
Cl2 O8 1.365(5) . ?
Cl2 O7 1.338(6) . ?
Cl2 O6 1.351(6) . ?
N2 C009 1.485(4) . ?
N2 C00C 1.489(4) . ?
N2 C00F 1.482(4) . ?
N1 C00D 1.476(5) . ?
N1 C00H 1.488(5) . ?
N1 C00L 1.475(5) . ?
N3 C00E 1.487(5) . ?
N3 C00I 1.483(5) . ?
N3 C00M 1.482(5) . ?
N4 C00B 1.128(4) . ?
N5 C00K 1.115(5) . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00E 1.512(5) . ?
C00B C00J 1.441(5) . ?
C00C H00C 0.9700 . ?
C00C H00D 0.9700 . ?
C00C C00D 1.509(5) . ?
C00D H00E 0.9700 . ?
C00D H00F 0.9700 . ?
C00E H00G 0.9700 . ?
C00E H00H 0.9700 . ?
C00F H00I 0.9600 . ?
C00F H00J 0.9600 . ?
C00F H00K 0.9600 . ?
C00H H00L 0.9600 . ?
C00H H00M 0.9600 . ?
C00H H00N 0.9600 . ?
C00I H00O 0.9600 . ?
C00I H00P 0.9600 . ?
C00I H00Q 0.9600 . ?
C00J H00R 0.9600 . ?
C00J H00S 0.9600 . ?
C00J H00T 0.9600 . ?
C00K C00P 1.447(6) . ?
C00L H00U 0.9600 . ?
C00L H00V 0.9600 . ?
C00L H00W 0.9600 . ?
C00M H00X 0.9600 . ?
C00M H00Y 0.9600 . ?
C00M H 0.9600 . ?
C00P H00Z 0.9600 . ?
C00P HA 0.9600 . ?
C00P HB 0.9600 . ?

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 Cu01 N1 86.23(11) . . ?
N2 Cu01 N3 86.07(11) . . ?
N2 Cu01 N5 99.93(12) . . ?
N1 Cu01 N5 103.87(13) . . ?
N3 Cu01 N1 152.97(12) . . ?
N3 Cu01 N5 102.97(13) . . ?
N4 Cu01 N2 173.14(12) . . ?
N4 Cu01 N1 92.35(12) . . ?
N4 Cu01 N3 92.23(12) . . ?
N4 Cu01 N5 86.93(13) . . ?
O1 Cl1 O4 109.1(3) . . ?
O2 Cl1 O4 105.6(3) . . ?
O2 Cl1 O1 107.4(4) . . ?
O3 Cl1 O4 111.2(4) . . ?
O3 Cl1 O1 111.7(4) . . ?
O3 Cl1 O2 111.6(5) . . ?
O5 Cl2 O8 104.7(5) . . ?
O7 Cl2 O5 116.4(6) . . ?
O7 Cl2 O8 108.1(5) . . ?
O7 Cl2 O6 106.8(5) . . ?
O6 Cl2 O5 108.9(6) . . ?
O6 Cl2 O8 112.0(5) . . ?
C009 N2 Cu01 106.4(2) . . ?
C009 N2 C00C 111.5(3) . . ?
C00C N2 Cu01 106.09(19) . . ?
C00F N2 Cu01 112.5(2) . . ?
C00F N2 C009 110.5(3) . . ?
C00F N2 C00C 109.9(3) . . ?
C00D N1 Cu01 106.4(2) . . ?
C00D N1 C00H 110.3(3) . . ?
C00H N1 Cu01 107.1(2) . . ?
C00L N1 Cu01 114.6(2) . . ?
C00L N1 C00D 109.2(3) . . ?
C00L N1 C00H 109.2(3) . . ?
C00E N3 Cu01 106.6(2) . . ?
C00I N3 Cu01 106.7(2) . . ?
C00I N3 C00E 110.0(3) . . ?
C00M N3 Cu01 114.5(2) . . ?
C00M N3 C00E 109.7(3) . . ?
C00M N3 C00I 109.1(3) . . ?
C00B N4 Cu01 167.3(3) . . ?
C00K N5 Cu01 169.6(4) . . ?
N2 C009 H00A 110.1 . . ?
N2 C009 H00B 110.1 . . ?
N2 C009 C00E 108.0(3) . . ?
H00A C009 H00B 108.4 . . ?
C00E C009 H00A 110.1 . . ?
C00E C009 H00B 110.1 . . ?
N4 C00B C00J 179.1(4) . . ?
N2 C00C H00C 110.0 . . ?
N2 C00C H00D 110.0 . . ?
N2 C00C C00D 108.3(3) . . ?
H00C C00C H00D 108.4 . . ?
C00D C00C H00C 110.0 . . ?
C00D C00C H00D 110.0 . . ?
N1 C00D C00C 109.5(3) . . ?
N1 C00D H00E 109.8 . . ?
N1 C00D H00F 109.8 . . ?
C00C C00D H00E 109.8 . . ?
C00C C00D H00F 109.8 . . ?
H00E C00D H00F 108.2 . . ?
N3 C00E C009 109.2(3) . . ?
N3 C00E H00G 109.8 . . ?
N3 C00E H00H 109.8 . . ?
C009 C00E H00G 109.8 . . ?
C009 C00E H00H 109.8 . . ?
H00G C00E H00H 108.3 . . ?
N2 C00F H00I 109.5 . . ?
N2 C00F H00J 109.5 . . ?
N2 C00F H00K 109.5 . . ?
H00I C00F H00J 109.5 . . ?
H00I C00F H00K 109.5 . . ?
H00J C00F H00K 109.5 . . ?
N1 C00H H00L 109.5 . . ?
N1 C00H H00M 109.5 . . ?
N1 C00H H00N 109.5 . . ?
H00L C00H H00M 109.5 . . ?
H00L C00H H00N 109.5 . . ?
H00M C00H H00N 109.5 . . ?
N3 C00I H00O 109.5 . . ?
N3 C00I H00P 109.5 . . ?
N3 C00I H00Q 109.5 . . ?
H00O C00I H00P 109.5 . . ?
H00O C00I H00Q 109.5 . . ?
H00P C00I H00Q 109.5 . . ?
C00B C00J H00R 109.5 . . ?
C00B C00J H00S 109.5 . . ?
C00B C00J H00T 109.5 . . ?
H00R C00J H00S 109.5 . . ?
H00R C00J H00T 109.5 . . ?
H00S C00J H00T 109.5 . . ?
N5 C00K C00P 179.2(6) . . ?
N1 C00L H00U 109.5 . . ?
N1 C00L H00V 109.5 . . ?
N1 C00L H00W 109.5 . . ?
H00U C00L H00V 109.5 . . ?
H00U C00L H00W 109.5 . . ?
H00V C00L H00W 109.5 . . ?
N3 C00M H00X 109.5 . . ?
N3 C00M H00Y 109.5 . . ?
N3 C00M H 109.5 . . ?
H00X C00M H00Y 109.5 . . ?
H00X C00M H 109.5 . . ?
H00Y C00M H 109.5 . . ?
C00K C00P H00Z 109.5 . . ?
C00K C00P HA 109.5 . . ?
C00K C00P HB 109.5 . . ?
H00Z C00P HA 109.5 . . ?
H00Z C00P HB 109.5 . . ?
HA C00P HB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N2 C009 C00E -43.0(3) . . . . ?
Cu01 N2 C00C C00D 42.1(3) . . . . ?
Cu01 N1 C00D C00C 37.7(3) . . . . ?
Cu01 N3 C00E C009 -37.1(4) . . . . ?
N2 C009 C00E N3 54.5(4) . . . . ?
N2 C00C C00D N1 -54.6(4) . . . . ?
C009 N2 C00C C00D 157.5(3) . . . . ?
C00C N2 C009 C00E -158.2(3) . . . . ?
C00F N2 C009 C00E 79.3(4) . . . . ?
C00F N2 C00C C00D -79.7(3) . . . . ?
C00H N1 C00D C00C -78.1(4) . . . . ?
C00I N3 C00E C009 78.3(4) . . . . ?
C00L N1 C00D C00C 161.8(3) . . . . ?
C00M N3 C00E C009 -161.6(3) . . . . ?

_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_mo_25122024_cu1_pmdt_no2_0m_a(1)
_database_code_depnum_ccdc_archive 'CCDC 2496917'
loop_
_audit_author_name
_audit_author_address
'PANKAJ KUMAR'
;Indian Institute of Science Education and Research, Tirupati
India
;
_audit_update_record             
;
2025-10-21 deposited with the CCDC.	2026-04-27 downloaded from the CCDC.
;
_audit_creation_date             2025-09-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C19 H38 Cu N4 Na O7, C19 H41 Cu N4 Na O7, 2(Cl O4)'
_chemical_formula_sum            'C38 H79 Cl2 Cu2 N8 Na2 O22'
_chemical_formula_weight         1244.05
_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 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'

_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2220(10)
_cell_length_b                   14.9599(10)
_cell_length_c                   16.7372(12)
_cell_angle_alpha                66.145(2)
_cell_angle_beta                 88.810(3)
_cell_angle_gamma                75.469(3)
_cell_volume                     2918.7(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    105077
_cell_measurement_temperature    150.00
_cell_measurement_theta_max      28.386
_cell_measurement_theta_min      1.570
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1306
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0531
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            105077
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         1.570
_diffrn_ambient_temperature      150.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  bruker_ventured8_duo
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10840
_reflns_number_total             14485
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.574
_refine_diff_density_min         -1.042
_refine_diff_density_rms         0.200
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         14485
_refine_ls_number_restraints     707
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0954P)²+2.8911P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C5-C6
 1.534 with sigma of 0.01
 C3-C4
 1.534 with sigma of 0.01
 C1-C2
 1.534 with sigma of 0.01
 C7-C8
 1.534 with sigma of 0.01
 C9-C10
 1.534 with sigma of 0.01
 O6-C1 \\sim O1A-C1A
 with sigma of 0.02
 C1-C2 \\sim C1A-C2A
 with sigma of 0.02
 C2-O7 \\sim C2A-O7A
 with sigma of 0.02
 O7-C3 \\sim O7A-C3A
 with sigma of 0.02
 O4-C7 \\sim O4A-C7A
 with sigma of 0.02
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 C8-O5 \\sim C8A-O5A
 with sigma of 0.02
 O5-C9 \\sim O5A-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-O6 \\sim C10A-O1A
 with sigma of 0.02
2. Rigid bond restraints
 Na06, O3, O4, O6, C6, C4, C2, C3, C5, O7, O7A, O3A, C3A, C1, C10A, O5A, C1A,
 O1A, C9A, C10, O5, C9, O4A, C8A, C8, C7A, C7, C2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C4A, C5A, C6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Na06 \\sim O3 \\sim C4 \\sim C2 \\sim C3 \\sim C5 \\sim O7 \\sim O7A \\sim O3A
\\sim C2A \\sim C3A \\sim C1 \\sim C10A \\sim C1A \\sim O1A \\sim O4 \\sim C10
\\sim C6 \\sim O5 \\sim C9 \\sim O4A \\sim O5A \\sim C9A \\sim C8A \\sim C8
\\sim C7A \\sim C7 \\sim O6: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C6A \\sim C5A \\sim C4A: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(Na06) \\sim Ueq, Uanis(O3) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq,
Uanis(O7) \\sim Ueq, Uanis(O7A) \\sim Ueq, Uanis(O3A) \\sim Ueq, Uanis(C2A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C10A) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(O5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(O4A) \\sim Ueq, Uanis(O5A) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C7) \\sim Ueq: with
sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O21) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C6A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C4A) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(C4) = Uanis(C4A)
Uanis(C5) = Uanis(C5A)
Uanis(C6) = Uanis(C6A)
4. Others
 Sof(O7A)=Sof(O4A)=Sof(O3A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3A)=
 Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(O5A)=Sof(C1A)=Sof(H1A)=Sof(O1A)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C7A)=Sof(H7A)=Sof(C6A)=
 Sof(H6A)=1-FVAR(1)
 Sof(O3)=Sof(O4)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(O6)=Sof(C6)=Sof(H6)=Sof(O5)=
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C3)=Sof(H3)=Sof(O7)=
 Sof(C1)=Sof(H1)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C7)=Sof(H7)=FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=1-FVAR(2)
 Sof(C4)=Sof(H4A)=Sof(H4B)=FVAR(2)
 Sof(C5A)=Sof(H5A)=1-FVAR(3)
 Sof(C5)=Sof(H5)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16)
5.b Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C35(H35A,H35B), C24(H24A,H24B), C32(H32A,H32B), C11(H11A,
 H11B), C19(H19A,H19B), C26(H26A,H26B), C12(H12A,H12B), C14(H14A,H14B),
 C23(H23A,H23B), C20(H20A,H20B), C10(H10A,H10B), C36(H36A,H36B), C27(H27A,H27B),
  C17(H17A,H17B), C4(H4A,H4B), C15(H15A,H15B), C2(H2A,H2B), C18(H18A,H18B),
 C9(H9A,H9B), C2A(H2AA,H2AB), C10A(H10C,H10D), C9A(H9AA,H9AB), C8A(H8AA,H8AB),
 C8(H8A,H8B), C4A(H4AA,H4AB)
5.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C5(H5), C3A(H3A), C1(H1), C1A(H1A), C7A(H7A), C7(H7),
 C5A(H5A), C6A(H6A)
5.d Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,
 H37C), C28(H28A,H28B,H28C), C34(H34A,H34B,H34C), C21(H21A,H21B,H21C), C31(H31A,
 H31B,H31C), C25(H25A,H25B,H25C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_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
Cu01 Cu 0.79803(3) 0.81861(2) 0.68525(2) 0.02635(10) Uani 1 1 d . . . . .
Cu02 Cu 0.78737(3) 0.82476(3) 0.19732(2) 0.02945(11) Uani 1 1 d . . . . .
Cl1 Cl 0.28773(6) 0.80983(6) 0.66752(5) 0.03547(17) Uani 1 1 d . . . . .
Cl2 Cl 0.71204(7) 0.17320(7) 0.83573(6) 0.0487(2) Uani 1 1 d . . . . .
Na05 Na 0.74111(10) 0.57301(9) 0.46688(8) 0.0326(3) Uani 1 1 d . . . . .
Na06 Na 0.73462(10) 0.57229(9) 0.95389(7) 0.0317(3) Uani 1 1 d . U . . .
O14 O 0.66861(18) 0.45097(17) 0.44385(15) 0.0377(5) Uani 1 1 d . . . . .
N1 N 0.79149(19) 0.71274(18) 0.79856(15) 0.0281(5) Uani 1 1 d . . . . .
O17 O 0.8083(2) 0.62175(17) 0.31996(15) 0.0411(5) Uani 1 1 d . . . . .
O2 O 0.8240(2) 0.61991(16) 0.81954(15) 0.0413(5) Uani 1 1 d . . . . .
N5 N 0.80077(19) 0.71069(19) 0.30976(16) 0.0296(5) Uani 1 1 d . . . . .
O1 O 0.7510(2) 0.73725(19) 0.85713(16) 0.0532(7) Uani 1 1 d . . . . .
O18 O 0.7909(2) 0.72605(19) 0.37813(15) 0.0472(6) Uani 1 1 d . . . . .
O11 O 0.2129(2) 0.8570(3) 0.5930(2) 0.0679(9) Uani 1 1 d . . . . .
N3 N 0.91080(19) 0.8064(2) 0.59675(15) 0.0299(5) Uani 1 1 d . . . . .
O12 O 0.6191(2) 0.63068(19) 0.55779(18) 0.0514(7) Uani 1 1 d . . . . .
O16 O 0.8341(2) 0.5523(2) 0.60029(17) 0.0513(6) Uani 1 1 d . . . . .
N6 N 0.8812(2) 0.8299(2) 0.09396(17) 0.0357(6) Uani 1 1 d . . . . .
O13 O 0.56148(19) 0.64422(18) 0.39839(18) 0.0467(6) Uani 1 1 d . . . . .
N8 N 0.8360(2) 0.9581(2) 0.18763(17) 0.0353(6) Uani 1 1 d . . . . .
N4 N 0.8642(2) 0.93632(19) 0.68957(16) 0.0316(5) Uani 1 1 d . . . . .
O15 O 0.8560(2) 0.40318(19) 0.54014(17) 0.0459(6) Uani 1 1 d . . . . .
N2 N 0.6578(2) 0.9338(2) 0.63134(18) 0.0345(6) Uani 1 1 d . . . . .
N7 N 0.6325(2) 0.9194(2) 0.17303(18) 0.0369(6) Uani 1 1 d . . . . .
O9 O 0.3768(3) 0.7468(3) 0.6500(3) 0.0887(12) Uani 1 1 d . . . . .
C38 C 0.6393(3) 0.9758(3) 0.5350(2) 0.0431(8) Uani 1 1 d . . . . .
H38A H 0.700195 0.998440 0.508443 0.065 Uiso 1 1 calc R U . . .
H38B H 0.576748 1.033467 0.515047 0.065 Uiso 1 1 calc R U . . .
H38C H 0.628769 0.923447 0.517553 0.065 Uiso 1 1 calc R U . . .
C33 C 0.9595(3) 0.9293(3) 0.6439(2) 0.0405(8) Uani 1 1 d . . . . .
H33A H 1.018675 0.877882 0.685842 0.049 Uiso 1 1 calc R U . . .
H33B H 0.976860 0.995384 0.621120 0.049 Uiso 1 1 calc R U . . .
C29 C 0.5842(3) 0.9570(3) 0.0840(3) 0.0520(9) Uani 1 1 d . . . . .
H29A H 0.631217 0.988095 0.041978 0.078 Uiso 1 1 calc R U . . .
H29B H 0.517460 1.007593 0.076489 0.078 Uiso 1 1 calc R U . . .
H29C H 0.571510 0.900503 0.073832 0.078 Uiso 1 1 calc R U . . .
O8 O 0.2394(4) 0.7579(4) 0.7399(3) 0.1181(18) Uani 1 1 d . . . . .
C30 C 0.8787(3) 0.7955(3) 0.5178(2) 0.0395(7) Uani 1 1 d . . . . .
H30A H 0.860738 0.730778 0.535466 0.059 Uiso 1 1 calc R U . . .
H30B H 0.936544 0.797013 0.480171 0.059 Uiso 1 1 calc R U . . .
H30C H 0.817367 0.851313 0.485485 0.059 Uiso 1 1 calc R U . . .
C35 C 0.7808(3) 1.0303(2) 0.6404(2) 0.0437(8) Uani 1 1 d . . . . .
H35A H 0.787999 1.053004 0.576705 0.052 Uiso 1 1 calc R U . . .
H35B H 0.788134 1.084584 0.657549 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5653(3) 0.9014(3) 0.6698(3) 0.0503(9) Uani 1 1 d . . . . .
H37A H 0.553853 0.850058 0.651323 0.075 Uiso 1 1 calc R U . . .
H37B H 0.503583 0.959924 0.649735 0.075 Uiso 1 1 calc R U . . .
H37C H 0.576794 0.872606 0.733885 0.075 Uiso 1 1 calc R U . . .
C24 C 0.9168(3) 0.9684(3) 0.1252(3) 0.0549(11) Uani 1 1 d . . . . .
H24A H 0.986253 0.926930 0.157078 0.066 Uiso 1 1 calc R U . . .
H24B H 0.919197 1.040084 0.097220 0.066 Uiso 1 1 calc R U . . .
C13 C 0.6099(3) 0.5052(3) 0.3602(2) 0.0521(9) Uani 1 1 d . . . . .
H13 H 0.628281 0.496146 0.305194 0.062 Uiso 1 1 calc R U . . .
C32 C 0.9456(3) 0.9003(3) 0.5680(2) 0.0390(7) Uani 1 1 d . . . . .
H32A H 0.893284 0.956376 0.522286 0.047 Uiso 1 1 calc R U . . .
H32B H 1.013087 0.890655 0.541744 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8142(3) 0.3273(3) 0.5342(3) 0.0485(9) Uani 1 1 d . . . . .
H11A H 0.767356 0.306322 0.581208 0.058 Uiso 1 1 calc R U . . .
H11B H 0.871670 0.267120 0.540765 0.058 Uiso 1 1 calc R U . . .
C19 C 0.9258(4) 0.4672(4) 0.6263(3) 0.0701(13) Uani 1 1 d . . . . .
H19A H 0.953825 0.451457 0.686319 0.084 Uiso 1 1 calc R U . . .
H19B H 0.980555 0.485907 0.586321 0.084 Uiso 1 1 calc R U . . .
C28 C 0.5628(3) 0.8662(3) 0.2348(3) 0.0523(9) Uani 1 1 d . . . . .
H28A H 0.554130 0.810162 0.221813 0.078 Uiso 1 1 calc R U . . .
H28B H 0.494184 0.913931 0.228130 0.078 Uiso 1 1 calc R U . . .
H28C H 0.594259 0.839509 0.295157 0.078 Uiso 1 1 calc R U . . .
O3 O 0.7391(4) 0.6053(4) 1.0821(3) 0.0425(10) Uani 0.578(3) 1 d . U P A 1
C26 C 0.7386(3) 1.0408(3) 0.1514(2) 0.0445(8) Uani 1 1 d . . . . .
H26A H 0.729524 1.063773 0.086972 0.053 Uiso 1 1 calc R U . . .
H26B H 0.743409 1.099025 0.163777 0.053 Uiso 1 1 calc R U . . .
O10 O 0.3240(3) 0.8838(3) 0.6812(3) 0.0819(11) Uani 1 1 d . . . . .
O4 O 0.8976(4) 0.4613(3) 1.0592(3) 0.0438(10) Uani 0.578(3) 1 d D U P A 1
C34 C 0.8869(3) 0.9269(3) 0.7785(2) 0.0423(8) Uani 1 1 d . . . . .
H34A H 0.822058 0.929919 0.807930 0.063 Uiso 1 1 calc R U . . .
H34B H 0.915551 0.982595 0.775149 0.063 Uiso 1 1 calc R U . . .
H34C H 0.938144 0.862036 0.811710 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8400(4) 0.8113(3) 0.0228(2) 0.0525(10) Uani 1 1 d . . . . .
H21A H 0.827512 0.743853 0.046850 0.079 Uiso 1 1 calc R U . . .
H21B H 0.891209 0.814967 -0.020897 0.079 Uiso 1 1 calc R U . . .
H21C H 0.774031 0.862695 -0.005079 0.079 Uiso 1 1 calc R U . . .
C31 C 0.9976(3) 0.7182(3) 0.6470(2) 0.0506(9) Uani 1 1 d . . . . .
H31A H 1.020068 0.724130 0.699657 0.076 Uiso 1 1 calc R U . . .
H31B H 1.056439 0.715232 0.610761 0.076 Uiso 1 1 calc R U . . .
H31C H 0.974248 0.656274 0.664181 0.076 Uiso 1 1 calc R U . . .
C12 C 0.7546(3) 0.3707(3) 0.4469(3) 0.0508(9) Uani 1 1 d . . . . .
H12A H 0.800165 0.396326 0.399937 0.061 Uiso 1 1 calc R U . . .
H12B H 0.729234 0.318041 0.438262 0.061 Uiso 1 1 calc R U . . .
C25 C 0.8755(3) 0.9530(3) 0.2710(3) 0.0514(9) Uani 1 1 d . . . . .
H25A H 0.821783 0.942130 0.312608 0.077 Uiso 1 1 calc R U . . .
H25B H 0.892048 1.016761 0.261137 0.077 Uiso 1 1 calc R U . . .
H25C H 0.938958 0.896759 0.295108 0.077 Uiso 1 1 calc R U . . .
C14 C 0.5197(3) 0.5829(3) 0.3691(3) 0.0560(10) Uani 1 1 d . . . . .
H14A H 0.477700 0.624965 0.311926 0.067 Uiso 1 1 calc R U . . .
H14B H 0.473641 0.549380 0.411998 0.067 Uiso 1 1 calc R U . . .
C23 C 0.8937(4) 0.9344(3) 0.0548(2) 0.0511(10) Uani 1 1 d . . . . .
H23A H 0.828672 0.981398 0.018190 0.061 Uiso 1 1 calc R U . . .
H23B H 0.951862 0.937106 0.016437 0.061 Uiso 1 1 calc R U . . .
C20 C 0.9033(3) 0.3760(3) 0.6250(3) 0.0566(10) Uani 1 1 d . . . . .
H20A H 0.969114 0.321348 0.637587 0.068 Uiso 1 1 calc R U . . .
H20B H 0.855363 0.351228 0.670009 0.068 Uiso 1 1 calc R U . . .
O21 O 0.6246(4) 0.2260(5) 0.8600(4) 0.137(2) Uani 1 1 d . U . . .
C10 C 0.6209(10) 0.4505(10) 0.8770(11) 0.054(3) Uani 0.578(3) 1 d D U P A 1
H10A H 0.601836 0.451911 0.819506 0.065 Uiso 0.578(3) 1 calc R U P A 1
H10B H 0.574535 0.417377 0.919629 0.065 Uiso 0.578(3) 1 calc R U P A 1
O6 O 0.6072(4) 0.5510(4) 0.8692(3) 0.0523(12) Uani 0.578(3) 1 d D U P A 1
C6 C 0.9110(5) 0.5010(5) 1.1173(4) 0.0436(11) Uani 0.578(3) 1 d D U P A 1
H6 H 0.976932 0.506041 1.133715 0.052 Uiso 0.578(3) 1 calc R U P A 1
C36 C 0.6740(3) 1.0111(3) 0.6598(3) 0.0469(9) Uani 1 1 d . . . . .
H36A H 0.667432 0.988046 0.723643 0.056 Uiso 1 1 calc R U . . .
H36B H 0.618875 1.075218 0.629234 0.056 Uiso 1 1 calc R U . . .
C22 C 0.9815(3) 0.7551(3) 0.1325(3) 0.0576(10) Uani 1 1 d . . . . .
H22A H 1.009481 0.766733 0.180221 0.086 Uiso 1 1 calc R U . . .
H22B H 1.031106 0.761684 0.087506 0.086 Uiso 1 1 calc R U . . .
H22C H 0.971127 0.686848 0.155774 0.086 Uiso 1 1 calc R U . . .
O5 O 0.7583(4) 0.3930(4) 0.9877(3) 0.0503(12) Uani 0.578(3) 1 d D U P A 1
C27 C 0.6450(3) 1.0042(3) 0.1921(2) 0.0434(8) Uani 1 1 d . . . . .
H27A H 0.654102 0.982057 0.256387 0.052 Uiso 1 1 calc R U . . .
H27B H 0.580623 1.060930 0.168971 0.052 Uiso 1 1 calc R U . . .
C17 C 0.6715(4) 0.6406(3) 0.6255(3) 0.0643(13) Uani 1 1 d . . . . .
H17A H 0.623086 0.645534 0.670372 0.077 Uiso 1 1 calc R U . . .
H17B H 0.696318 0.702788 0.601180 0.077 Uiso 1 1 calc R U . . .
C4 C 0.6384(13) 0.6493(11) 1.1053(7) 0.056(2) Uani 0.623(9) 1 d D U P A 1
H4A H 0.645743 0.694078 1.133907 0.067 Uiso 0.623(9) 1 calc R U P A 1
H4B H 0.607473 0.595746 1.145623 0.067 Uiso 0.623(9) 1 calc R U P A 1
C16 C 0.5498(4) 0.7223(3) 0.4980(3) 0.0594(11) Uani 1 1 d . . . . .
H16 H 0.546417 0.792226 0.492176 0.071 Uiso 1 1 calc R U . . .
C15 C 0.4899(3) 0.6955(3) 0.4402(3) 0.0611(12) Uani 1 1 d . . . . .
H15A H 0.446318 0.651366 0.475612 0.073 Uiso 1 1 calc R U . . .
H15B H 0.442876 0.757807 0.395512 0.073 Uiso 1 1 calc R U . . .
C2 C 0.5010(9) 0.6889(10) 0.8971(9) 0.057(3) Uani 0.578(3) 1 d D U P A 1
H2A H 0.533295 0.738835 0.853425 0.069 Uiso 0.578(3) 1 calc R U P A 1
H2B H 0.427798 0.723397 0.900823 0.069 Uiso 0.578(3) 1 calc R U P A 1
C18 C 0.7631(4) 0.5488(3) 0.6661(3) 0.0629(12) Uani 1 1 d . . . . .
H18A H 0.797637 0.549849 0.717485 0.075 Uiso 1 1 calc R U . . .
H18B H 0.739368 0.486126 0.685583 0.075 Uiso 1 1 calc R U . . .
O19 O 0.6959(4) 0.0775(5) 0.8538(6) 0.174(3) Uani 1 1 d . . . . .
C9 C 0.7355(6) 0.3905(6) 0.9078(5) 0.0569(17) Uani 0.578(3) 1 d D U P A 1
H9A H 0.745748 0.319603 0.915270 0.068 Uiso 0.578(3) 1 calc R U P A 1
H9B H 0.782286 0.421449 0.864259 0.068 Uiso 0.578(3) 1 calc R U P A 1
C3 C 0.5693(6) 0.7112(6) 1.0164(5) 0.0554(17) Uani 0.578(3) 1 d D U P A 1
H3 H 0.538450 0.782293 0.990030 0.066 Uiso 0.578(3) 1 calc R U P A 1
O20 O 0.7105(8) 0.2133(9) 0.7539(4) 0.335(8) Uani 1 1 d . U . . .
C5 C 0.8074(6) 0.5371(5) 1.1536(4) 0.0663(16) Uani 0.697(8) 1 d D U P A 1
H5 H 0.793782 0.516122 1.213518 0.080 Uiso 0.697(8) 1 calc R U P A 1
O22 O 0.8046(4) 0.1562(4) 0.8788(5) 0.163(3) Uani 1 1 d . . . . .
O7 O 0.5618(4) 0.6415(3) 0.9835(3) 0.0463(11) Uani 0.578(3) 1 d D U P A 1
O7A O 0.5903(6) 0.6455(5) 1.0281(5) 0.0466(15) Uani 0.422(3) 1 d D U P A 2
O4A O 0.8630(4) 0.4167(4) 1.0277(4) 0.0379(13) Uani 0.422(3) 1 d D U P A 2
O3A O 0.8015(8) 0.5615(5) 1.0890(4) 0.064(2) Uani 0.422(3) 1 d . U P A 2
C2A C 0.5230(8) 0.7318(6) 0.9536(7) 0.057(2) Uani 0.422(3) 1 d D U P A 2
H2AA H 0.565261 0.776083 0.916220 0.069 Uiso 0.422(3) 1 calc R U P A 2
H2AB H 0.467666 0.772442 0.975258 0.069 Uiso 0.422(3) 1 calc R U P A 2
C3A C 0.6360(17) 0.6708(17) 1.0849(11) 0.061(4) Uani 0.422(3) 1 d D U P A 2
H3A H 0.618530 0.735476 1.086734 0.074 Uiso 0.422(3) 1 calc R U P A 2
C1 C 0.5046(7) 0.6005(7) 0.8725(5) 0.0560(19) Uani 0.578(3) 1 d D U P A 1
H1 H 0.444589 0.581983 0.860981 0.067 Uiso 0.578(3) 1 calc R U P A 1
C10A C 0.5200(7) 0.5536(8) 0.8624(7) 0.044(2) Uani 0.422(3) 1 d D U P A 2
H10C H 0.477050 0.583248 0.805539 0.052 Uiso 0.422(3) 1 calc R U P A 2
H10D H 0.476714 0.523774 0.909927 0.052 Uiso 0.422(3) 1 calc R U P A 2
O5A O 0.6745(4) 0.4349(3) 0.9471(3) 0.0251(10) Uani 0.422(3) 1 d D U P A 2
C1A C 0.4741(11) 0.6882(13) 0.9017(14) 0.052(3) Uani 0.422(3) 1 d D U P A 2
H1A H 0.401222 0.698559 0.889297 0.062 Uiso 0.422(3) 1 calc R U P A 2
O1A O 0.5568(4) 0.6296(4) 0.8755(4) 0.0343(12) Uani 0.422(3) 1 d D U P A 2
C9A C 0.6176(13) 0.4733(13) 0.8636(12) 0.046(4) Uani 0.422(3) 1 d D U P A 2
H9AA H 0.597819 0.418212 0.854657 0.055 Uiso 0.422(3) 1 calc R U P A 2
H9AB H 0.660895 0.503489 0.816233 0.055 Uiso 0.422(3) 1 calc R U P A 2
C8A C 0.7644(7) 0.3532(7) 0.9589(6) 0.0419(18) Uani 0.422(3) 1 d D U P A 2
H8AA H 0.806362 0.371857 0.907843 0.050 Uiso 0.422(3) 1 calc R U P A 2
H8AB H 0.742716 0.292303 0.964631 0.050 Uiso 0.422(3) 1 calc R U P A 2
C8 C 0.8628(8) 0.3329(8) 1.0244(6) 0.057(2) Uani 0.578(3) 1 d D U P A 1
H8A H 0.912643 0.346889 0.978811 0.068 Uiso 0.578(3) 1 calc R U P A 1
H8B H 0.865948 0.259894 1.048652 0.068 Uiso 0.578(3) 1 calc R U P A 1
C7A C 0.8282(8) 0.3319(8) 1.0410(7) 0.036(2) Uani 0.422(3) 1 d D U P A 2
H7A H 0.842335 0.270926 1.092950 0.044 Uiso 0.422(3) 1 calc R U P A 2
C7 C 0.8909(7) 0.3620(5) 1.0973(5) 0.0579(18) Uani 0.578(3) 1 d D U P A 1
H7 H 0.901825 0.319179 1.158245 0.069 Uiso 0.578(3) 1 calc R U P A 1
C5A C 0.8530(15) 0.4632(12) 1.1454(9) 0.0663(16) Uani 0.303(8) 1 d . U P A 2
H5A H 0.847967 0.438854 1.206882 0.080 Uiso 0.303(8) 1 calc R U P A 2
C6A C 0.9100(7) 0.4042(8) 1.1095(6) 0.0436(11) Uani 0.422(3) 1 d . U P A 2
H6A H 0.976022 0.357881 1.135870 0.052 Uiso 0.422(3) 1 calc R U P A 2
C4A C 0.7181(11) 0.5803(9) 1.1439(8) 0.056(2) Uani 0.377(9) 1 d . U P A 2
H4AA H 0.745715 0.593299 1.191490 0.067 Uiso 0.377(9) 1 calc R U P A 2
H4AB H 0.688836 0.520989 1.170444 0.067 Uiso 0.377(9) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 N1 1.935(2) . ?
Cu01 N3 2.107(2) . ?
Cu01 N4 2.179(2) . ?
Cu01 N2 2.105(3) . ?
Cu02 N5 1.936(2) . ?
Cu02 N6 2.094(2) . ?
Cu02 N8 2.190(3) . ?
Cu02 N7 2.116(3) . ?
Cl1 O11 1.422(3) . ?
Cl1 O9 1.419(3) . ?
Cl1 O8 1.391(3) . ?
Cl1 O10 1.408(3) . ?
Cl2 O21 1.380(4) . ?
Cl2 O19 1.410(5) . ?
Cl2 O20 1.251(6) . ?
Cl2 O22 1.347(4) . ?
Na05 O14 2.421(3) . ?
Na05 O17 2.480(3) . ?
Na05 N5 2.851(3) . ?
Na05 O18 2.418(3) . ?
Na05 O12 2.434(3) . ?
Na05 O16 2.441(3) . ?
Na05 O13 2.438(3) . ?
Na05 O15 2.426(3) . ?
Na05 C13 3.115(4) . ?
Na05 C16 3.116(4) . ?
Na06 O2 2.445(2) . ?
Na06 O1 2.404(3) . ?
Na06 O3 2.393(4) . ?
Na06 O4 2.550(5) . ?
Na06 O6 2.384(5) . ?
Na06 O5 2.443(5) . ?
Na06 O7 2.391(5) . ?
Na06 O7A 2.517(6) . ?
Na06 O4A 2.367(5) . ?
Na06 O3A 2.374(7) . ?
Na06 O5A 2.425(5) . ?
Na06 O1A 2.489(6) . ?
O14 C13 1.425(4) . ?
O14 C12 1.417(4) . ?
N1 O2 1.245(3) . ?
N1 O1 1.246(3) . ?
O17 N5 1.249(3) . ?
N5 O18 1.253(3) . ?
N3 C30 1.479(4) . ?
N3 C32 1.479(4) . ?
N3 C31 1.465(4) . ?
O12 C17 1.417(5) . ?
O12 C16 1.421(5) . ?
O16 C19 1.442(6) . ?
O16 C18 1.425(5) . ?
N6 C21 1.471(4) . ?
N6 C23 1.482(4) . ?
N6 C22 1.461(5) . ?
O13 C14 1.420(5) . ?
O13 C15 1.420(5) . ?
N8 C24 1.470(4) . ?
N8 C26 1.478(5) . ?
N8 C25 1.467(4) . ?
N4 C33 1.464(4) . ?
N4 C35 1.481(4) . ?
N4 C34 1.467(4) . ?
O15 C11 1.418(5) . ?
O15 C20 1.420(5) . ?
N2 C38 1.474(4) . ?
N2 C37 1.468(4) . ?
N2 C36 1.479(4) . ?
N7 C29 1.457(4) . ?
N7 C28 1.488(4) . ?
N7 C27 1.474(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.527(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.514(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C23 1.522(5) . ?
C13 H13 1.0000 . ?
C13 C14 1.495(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.483(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.477(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O3 C4 1.450(18) . ?
O3 C5 1.372(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.516(5) . ?
O4 C6 1.362(7) . ?
O4 C7 1.386(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 O6 1.419(13) . ?
C10 C9 1.531(9) . ?
O6 C1 1.385(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.548(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O5 C9 1.394(8) . ?
O5 C8 1.435(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.503(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.558(9) . ?
C16 H16 1.0000 . ?
C16 C15 1.492(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 O7 1.476(13) . ?
C2 C1 1.525(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C3 H3 0.9500 . ?
C3 O7 1.384(9) . ?
C5 H5 0.9500 . ?
O7A C2A 1.477(12) . ?
O7A C3A 1.357(17) . ?
O4A C7A 1.390(12) . ?
O4A C6A 1.438(10) . ?
O3A C5A 1.385(18) . ?
O3A C4A 1.466(13) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.513(17) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.49(3) . ?
C1 H1 0.9500 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C10A O1A 1.435(10) . ?
C10A C9A 1.521(17) . ?
O5A C9A 1.424(14) . ?
O5A C8A 1.425(9) . ?
C1A H1A 0.9500 . ?
C1A O1A 1.403(13) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C8A C7A 1.503(13) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.530(8) . ?
C7A H7A 0.9500 . ?
C7 H7 0.9500 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.335(19) . ?
C6A H6A 0.9500 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?

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 Cu01 N3 125.48(10) . . ?
N1 Cu01 N4 114.88(10) . . ?
N1 Cu01 N2 115.47(11) . . ?
N3 Cu01 N4 84.89(10) . . ?
N2 Cu01 N3 116.09(10) . . ?
N2 Cu01 N4 86.31(10) . . ?
N5 Cu02 N6 126.29(11) . . ?
N5 Cu02 N8 120.10(10) . . ?
N5 Cu02 N7 108.91(11) . . ?
N6 Cu02 N8 84.52(10) . . ?
N6 Cu02 N7 120.74(11) . . ?
N7 Cu02 N8 85.58(11) . . ?
O9 Cl1 O11 109.0(2) . . ?
O8 Cl1 O11 108.2(2) . . ?
O8 Cl1 O9 113.6(3) . . ?
O8 Cl1 O10 110.3(3) . . ?
O10 Cl1 O11 109.8(2) . . ?
O10 Cl1 O9 105.9(2) . . ?
O21 Cl2 O19 106.0(3) . . ?
O20 Cl2 O21 108.3(5) . . ?
O20 Cl2 O19 103.8(7) . . ?
O20 Cl2 O22 114.5(6) . . ?
O22 Cl2 O21 116.4(4) . . ?
O22 Cl2 O19 106.8(3) . . ?
O14 Na05 O17 90.71(9) . . ?
O14 Na05 N5 112.96(9) . . ?
O14 Na05 O12 103.33(10) . . ?
O14 Na05 O16 127.74(10) . . ?
O14 Na05 O13 66.78(9) . . ?
O14 Na05 O15 69.27(9) . . ?
O14 Na05 C13 26.20(9) . . ?
O14 Na05 C16 105.01(11) . . ?
O17 Na05 N5 25.92(7) . . ?
O17 Na05 C13 74.20(10) . . ?
O17 Na05 C16 119.39(11) . . ?
N5 Na05 C13 91.31(10) . . ?
N5 Na05 C16 99.23(10) . . ?
O18 Na05 O14 137.65(9) . . ?
O18 Na05 O17 51.15(8) . . ?
O18 Na05 N5 25.89(7) . . ?
O18 Na05 O12 101.47(10) . . ?
O18 Na05 O16 93.05(10) . . ?
O18 Na05 O13 92.47(10) . . ?
O18 Na05 O15 127.29(11) . . ?
O18 Na05 C13 113.41(10) . . ?
O18 Na05 C16 83.78(10) . . ?
O12 Na05 O17 145.04(10) . . ?
O12 Na05 N5 122.20(9) . . ?
O12 Na05 O16 69.41(11) . . ?
O12 Na05 O13 67.40(10) . . ?
O12 Na05 C13 105.29(12) . . ?
O12 Na05 C16 26.15(11) . . ?
O16 Na05 O17 125.58(11) . . ?
O16 Na05 N5 113.78(9) . . ?
O16 Na05 C13 153.47(11) . . ?
O16 Na05 C16 89.30(12) . . ?
O13 Na05 O17 90.09(10) . . ?
O13 Na05 N5 87.18(8) . . ?
O13 Na05 O16 136.70(11) . . ?
O13 Na05 C13 48.26(10) . . ?
O13 Na05 C16 48.78(12) . . ?
O15 Na05 O17 99.32(9) . . ?
O15 Na05 N5 118.66(9) . . ?
O15 Na05 O12 115.56(10) . . ?
O15 Na05 O16 68.77(10) . . ?
O15 Na05 O13 135.09(10) . . ?
O15 Na05 C13 92.24(11) . . ?
O15 Na05 C16 141.17(11) . . ?
C13 Na05 C16 95.24(13) . . ?
O2 Na06 O4 96.88(12) . . ?
O2 Na06 O7A 141.30(18) . . ?
O2 Na06 O1A 94.36(14) . . ?
O1 Na06 O2 51.42(8) . . ?
O1 Na06 O4 113.65(13) . . ?
O1 Na06 O5 150.37(13) . . ?
O1 Na06 O7A 92.39(17) . . ?
O1 Na06 O5A 139.07(14) . . ?
O1 Na06 O1A 84.97(15) . . ?
O3 Na06 O2 133.50(13) . . ?
O3 Na06 O1 93.54(13) . . ?
O3 Na06 O4 67.44(17) . . ?
O3 Na06 O5 113.06(17) . . ?
O6 Na06 O2 85.09(13) . . ?
O6 Na06 O1 100.79(14) . . ?
O6 Na06 O3 136.64(17) . . ?
O6 Na06 O4 137.33(17) . . ?
O6 Na06 O5 69.20(18) . . ?
O6 Na06 O7 69.96(19) . . ?
O5 Na06 O2 99.17(12) . . ?
O5 Na06 O4 68.42(16) . . ?
O7 Na06 O2 131.30(14) . . ?
O7 Na06 O1 92.05(13) . . ?
O7 Na06 O3 68.81(19) . . ?
O7 Na06 O4 129.91(17) . . ?
O7 Na06 O5 109.16(17) . . ?
O4A Na06 O2 93.91(16) . . ?
O4A Na06 O1 131.18(17) . . ?
O4A Na06 O7A 123.6(2) . . ?
O4A Na06 O3A 69.4(2) . . ?
O4A Na06 O5A 70.25(18) . . ?
O4A Na06 O1A 137.05(19) . . ?
O3A Na06 O2 123.8(3) . . ?
O3A Na06 O1 100.0(2) . . ?
O3A Na06 O7A 69.2(3) . . ?
O3A Na06 O5A 121.0(2) . . ?
O3A Na06 O1A 134.8(3) . . ?
O5A Na06 O2 99.99(12) . . ?
O5A Na06 O7A 101.43(19) . . ?
O5A Na06 O1A 66.82(17) . . ?
O1A Na06 O7A 65.7(2) . . ?
C13 O14 Na05 105.2(2) . . ?
C12 O14 Na05 106.8(2) . . ?
C12 O14 C13 113.3(3) . . ?
Cu01 N1 Na06 167.60(13) . . ?
O2 N1 Cu01 125.95(19) . . ?
O2 N1 Na06 59.27(14) . . ?
O2 N1 O1 115.3(2) . . ?
O1 N1 Cu01 118.76(19) . . ?
O1 N1 Na06 57.41(14) . . ?
N5 O17 Na05 93.86(16) . . ?
N1 O2 Na06 94.78(16) . . ?
Cu02 N5 Na05 159.37(13) . . ?
O17 N5 Cu02 124.8(2) . . ?
O17 N5 Na05 60.22(14) . . ?
O17 N5 O18 115.4(2) . . ?
O18 N5 Cu02 119.3(2) . . ?
O18 N5 Na05 57.39(14) . . ?
N1 O1 Na06 96.70(17) . . ?
N5 O18 Na05 96.73(17) . . ?
C30 N3 Cu01 118.34(19) . . ?
C30 N3 C32 108.3(2) . . ?
C32 N3 Cu01 105.09(18) . . ?
C31 N3 Cu01 106.53(19) . . ?
C31 N3 C30 108.3(3) . . ?
C31 N3 C32 110.2(3) . . ?
C17 O12 Na05 112.1(3) . . ?
C17 O12 C16 114.3(3) . . ?
C16 O12 Na05 104.8(2) . . ?
C19 O16 Na05 110.6(2) . . ?
C18 O16 Na05 109.7(2) . . ?
C18 O16 C19 114.9(3) . . ?
C21 N6 Cu02 117.3(2) . . ?
C21 N6 C23 107.2(3) . . ?
C23 N6 Cu02 105.18(19) . . ?
C22 N6 Cu02 106.9(2) . . ?
C22 N6 C21 108.8(3) . . ?
C22 N6 C23 111.4(3) . . ?
C14 O13 Na05 116.5(2) . . ?
C15 O13 Na05 115.4(3) . . ?
C15 O13 C14 114.1(3) . . ?
C24 N8 Cu02 105.37(19) . . ?
C24 N8 C26 112.0(3) . . ?
C26 N8 Cu02 102.82(19) . . ?
C25 N8 Cu02 114.9(2) . . ?
C25 N8 C24 111.0(3) . . ?
C25 N8 C26 110.3(3) . . ?
C33 N4 Cu01 105.22(19) . . ?
C33 N4 C35 112.7(3) . . ?
C33 N4 C34 111.3(2) . . ?
C35 N4 Cu01 102.77(18) . . ?
C34 N4 Cu01 114.1(2) . . ?
C34 N4 C35 110.3(3) . . ?
C11 O15 Na05 113.4(2) . . ?
C11 O15 C20 113.4(3) . . ?
C20 O15 Na05 117.2(2) . . ?
C38 N2 Cu01 114.9(2) . . ?
C38 N2 C36 110.8(3) . . ?
C37 N2 Cu01 112.3(2) . . ?
C37 N2 C38 108.6(3) . . ?
C37 N2 C36 108.8(3) . . ?
C36 N2 Cu01 101.26(19) . . ?
C29 N7 Cu02 115.3(2) . . ?
C29 N7 C28 108.0(3) . . ?
C29 N7 C27 110.4(3) . . ?
C28 N7 Cu02 110.6(2) . . ?
C27 N7 Cu02 102.9(2) . . ?
C27 N7 C28 109.5(3) . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C33 H33A 109.4 . . ?
N4 C33 H33B 109.4 . . ?
N4 C33 C32 111.2(2) . . ?
H33A C33 H33B 108.0 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 H30A 109.5 . . ?
N3 C30 H30B 109.5 . . ?
N3 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C35 H35A 109.7 . . ?
N4 C35 H35B 109.7 . . ?
N4 C35 C36 109.9(3) . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N8 C24 H24A 109.5 . . ?
N8 C24 H24B 109.5 . . ?
N8 C24 C23 110.9(3) . . ?
H24A C24 H24B 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
Na05 C13 H13 126.6 . . ?
O14 C13 Na05 48.59(16) . . ?
O14 C13 H13 126.6 . . ?
O14 C13 C14 106.7(3) . . ?
C14 C13 Na05 84.6(2) . . ?
C14 C13 H13 126.6 . . ?
N3 C32 C33 112.0(2) . . ?
N3 C32 H32A 109.2 . . ?
N3 C32 H32B 109.2 . . ?
C33 C32 H32A 109.2 . . ?
C33 C32 H32B 109.2 . . ?
H32A C32 H32B 107.9 . . ?
O15 C11 H11A 110.1 . . ?
O15 C11 H11B 110.1 . . ?
O15 C11 C12 107.8(3) . . ?
H11A C11 H11B 108.5 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O16 C19 H19A 109.1 . . ?
O16 C19 H19B 109.1 . . ?
O16 C19 C20 112.5(4) . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 H19A 109.1 . . ?
C20 C19 H19B 109.1 . . ?
N7 C28 H28A 109.5 . . ?
N7 C28 H28B 109.5 . . ?
N7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C4 O3 Na06 115.9(5) . . ?
C5 O3 Na06 119.3(4) . . ?
C5 O3 C4 113.3(5) . . ?
N8 C26 H26A 109.6 . . ?
N8 C26 H26B 109.6 . . ?
N8 C26 C27 110.1(3) . . ?
H26A C26 H26B 108.2 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C6 O4 Na06 109.8(3) . . ?
C6 O4 C7 114.7(5) . . ?
C7 O4 Na06 109.4(4) . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C31 H31A 109.5 . . ?
N3 C31 H31B 109.5 . . ?
N3 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O14 C12 C11 107.7(3) . . ?
O14 C12 H12A 110.2 . . ?
O14 C12 H12B 110.2 . . ?
C11 C12 H12A 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
N8 C25 H25A 109.5 . . ?
N8 C25 H25B 109.5 . . ?
N8 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O13 C14 C13 107.6(3) . . ?
O13 C14 H14A 110.2 . . ?
O13 C14 H14B 110.2 . . ?
C13 C14 H14A 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
N6 C23 C24 111.5(3) . . ?
N6 C23 H23A 109.3 . . ?
N6 C23 H23B 109.3 . . ?
C24 C23 H23A 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 108.0 . . ?
O15 C20 C19 107.7(3) . . ?
O15 C20 H20A 110.2 . . ?
O15 C20 H20B 110.2 . . ?
C19 C20 H20A 110.2 . . ?
C19 C20 H20B 110.2 . . ?
H20A C20 H20B 108.5 . . ?
H10A C10 H10B 108.2 . . ?
O6 C10 H10A 109.8 . . ?
O6 C10 H10B 109.8 . . ?
O6 C10 C9 109.5(10) . . ?
C9 C10 H10A 109.8 . . ?
C9 C10 H10B 109.8 . . ?
C10 O6 Na06 115.3(6) . . ?
C1 O6 Na06 114.6(5) . . ?
C1 O6 C10 114.2(8) . . ?
O4 C6 H6 123.5 . . ?
O4 C6 C5 113.0(5) . . ?
C5 C6 H6 123.5 . . ?
N2 C36 C35 111.5(3) . . ?
N2 C36 H36A 109.3 . . ?
N2 C36 H36B 109.3 . . ?
C35 C36 H36A 109.3 . . ?
C35 C36 H36B 109.3 . . ?
H36A C36 H36B 108.0 . . ?
N6 C22 H22A 109.5 . . ?
N6 C22 H22B 109.5 . . ?
N6 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 O5 Na06 104.9(4) . . ?
C9 O5 C8 110.9(6) . . ?
C8 O5 Na06 112.4(5) . . ?
N7 C27 C26 111.7(3) . . ?
N7 C27 H27A 109.3 . . ?
N7 C27 H27B 109.3 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
O12 C17 H17A 110.1 . . ?
O12 C17 H17B 110.1 . . ?
O12 C17 C18 108.1(3) . . ?
H17A C17 H17B 108.4 . . ?
C18 C17 H17A 110.1 . . ?
C18 C17 H17B 110.1 . . ?
O3 C4 H4A 110.8 . . ?
O3 C4 H4B 110.8 . . ?
O3 C4 C3 104.6(8) . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 H4A 110.8 . . ?
C3 C4 H4B 110.8 . . ?
Na05 C16 H16 126.3 . . ?
O12 C16 Na05 49.04(16) . . ?
O12 C16 H16 126.3 . . ?
O12 C16 C15 107.1(3) . . ?
C15 C16 Na05 83.8(2) . . ?
C15 C16 H16 126.3 . . ?
O13 C15 C16 109.3(3) . . ?
O13 C15 H15A 109.8 . . ?
O13 C15 H15B 109.8 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
Na06 C2 H2A 81.0 . . ?
Na06 C2 H2B 159.5 . . ?
H2A C2 H2B 108.9 . . ?
O7 C2 Na06 48.7(4) . . ?
O7 C2 H2A 110.9 . . ?
O7 C2 H2B 110.9 . . ?
O7 C2 C1 104.3(9) . . ?
C1 C2 Na06 80.6(6) . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
O16 C18 C17 106.9(3) . . ?
O16 C18 H18A 110.3 . . ?
O16 C18 H18B 110.3 . . ?
C17 C18 H18A 110.3 . . ?
C17 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
Na06 C9 H9A 159.6 . . ?
Na06 C9 H9B 81.4 . . ?
C10 C9 Na06 81.4(6) . . ?
C10 C9 H9A 110.3 . . ?
C10 C9 H9B 110.3 . . ?
O5 C9 Na06 49.4(3) . . ?
O5 C9 C10 107.1(8) . . ?
O5 C9 H9A 110.3 . . ?
O5 C9 H9B 110.3 . . ?
H9A C9 H9B 108.6 . . ?
Na06 C3 H3 131.1 . . ?
C4 C3 Na06 83.2(7) . . ?
C4 C3 H3 127.0 . . ?
O7 C3 Na06 47.6(3) . . ?
O7 C3 C4 106.0(8) . . ?
O7 C3 H3 127.0 . . ?
O3 C5 C6 106.4(5) . . ?
O3 C5 H5 126.8 . . ?
C6 C5 H5 126.8 . . ?
C2 O7 Na06 103.7(6) . . ?
C3 O7 Na06 107.0(4) . . ?
C3 O7 C2 112.9(7) . . ?
C2A O7A Na06 102.8(5) . . ?
C3A O7A Na06 107.3(10) . . ?
C3A O7A C2A 115.2(12) . . ?
C7A O4A Na06 113.8(5) . . ?
C7A O4A C6A 109.0(7) . . ?
C6A O4A Na06 114.7(5) . . ?
C5A O3A Na06 112.6(7) . . ?
C5A O3A C4A 98.2(10) . . ?
C4A O3A Na06 112.4(7) . . ?
O7A C2A H2AA 110.3 . . ?
O7A C2A H2AB 110.3 . . ?
O7A C2A C1A 107.2(9) . . ?
H2AA C2A H2AB 108.5 . . ?
C1A C2A H2AA 110.3 . . ?
C1A C2A H2AB 110.3 . . ?
O7A C3A H3A 125.7 . . ?
O7A C3A C4A 108.6(15) . . ?
C4A C3A H3A 125.7 . . ?
O6 C1 C2 110.7(9) . . ?
O6 C1 H1 124.6 . . ?
C2 C1 H1 124.6 . . ?
H10C C10A H10D 108.7 . . ?
O1A C10A H10C 110.5 . . ?
O1A C10A H10D 110.5 . . ?
O1A C10A C9A 106.0(9) . . ?
C9A C10A H10C 110.5 . . ?
C9A C10A H10D 110.5 . . ?
C9A O5A Na06 107.0(8) . . ?
C9A O5A C8A 112.3(8) . . ?
C8A O5A Na06 107.9(5) . . ?
C2A C1A H1A 126.5 . . ?
O1A C1A C2A 107.0(10) . . ?
O1A C1A H1A 126.5 . . ?
C10A O1A Na06 116.1(5) . . ?
C1A O1A Na06 118.9(8) . . ?
C1A O1A C10A 108.4(9) . . ?
C10A C9A H9AA 110.3 . . ?
C10A C9A H9AB 110.3 . . ?
O5A C9A C10A 106.9(12) . . ?
O5A C9A H9AA 110.3 . . ?
O5A C9A H9AB 110.3 . . ?
H9AA C9A H9AB 108.6 . . ?
O5A C8A H8AA 110.2 . . ?
O5A C8A H8AB 110.2 . . ?
O5A C8A C7A 107.4(7) . . ?
H8AA C8A H8AB 108.5 . . ?
C7A C8A H8AA 110.2 . . ?
C7A C8A H8AB 110.2 . . ?
O5 C8 H8A 110.3 . . ?
O5 C8 H8B 110.3 . . ?
O5 C8 C7 107.0(7) . . ?
H8A C8 H8B 108.6 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
O4A C7A C8A 108.2(8) . . ?
O4A C7A H7A 125.9 . . ?
C8A C7A H7A 125.9 . . ?
O4 C7 C8 108.3(7) . . ?
O4 C7 H7 125.8 . . ?
C8 C7 H7 125.8 . . ?
O3A C5A H5A 121.5 . . ?
C6A C5A O3A 117.1(11) . . ?
C6A C5A H5A 121.5 . . ?
O4A C6A H6A 122.8 . . ?
C5A C6A O4A 114.3(10) . . ?
C5A C6A H6A 122.8 . . ?
O3A C4A C3A 106.3(11) . . ?
O3A C4A H4AA 110.5 . . ?
O3A C4A H4AB 110.5 . . ?
C3A C4A H4AA 110.5 . . ?
C3A C4A H4AB 110.5 . . ?
H4AA C4A H4AB 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu01 N1 O2 Na06 -166.51(17) . . . . ?
Cu01 N1 O1 Na06 166.27(14) . . . . ?
Cu01 N3 C32 C33 41.2(3) . . . . ?
Cu01 N4 C33 C32 35.1(3) . . . . ?
Cu01 N4 C35 C36 36.7(3) . . . . ?
Cu01 N2 C36 C35 48.5(3) . . . . ?
Cu02 N5 O18 Na05 156.19(14) . . . . ?
Cu02 N6 C23 C24 44.0(4) . . . . ?
Cu02 N8 C24 C23 33.5(4) . . . . ?
Cu02 N8 C26 C27 39.1(3) . . . . ?
Cu02 N7 C27 C26 45.2(3) . . . . ?
Na05 O14 C13 C14 -66.6(3) . . . . ?
Na05 O14 C12 C11 59.4(3) . . . . ?
Na05 O17 N5 Cu02 -156.27(17) . . . . ?
Na05 O17 N5 O18 16.3(3) . . . . ?
Na05 O12 C17 C18 -44.3(4) . . . . ?
Na05 O12 C16 C15 65.3(3) . . . . ?
Na05 O16 C19 C20 -47.2(4) . . . . ?
Na05 O16 C18 C17 -52.3(3) . . . . ?
Na05 O13 C14 C13 -19.6(4) . . . . ?
Na05 O13 C15 C16 18.7(4) . . . . ?
Na05 O15 C11 C12 35.4(3) . . . . ?
Na05 O15 C20 C19 -34.9(4) . . . . ?
Na05 C13 C14 O13 13.6(3) . . . . ?
Na05 C16 C15 O13 -13.2(3) . . . . ?
Na06 O3 C4 C3 -29.0(11) . . . . ?
Na06 O3 C5 C6 40.1(6) . . . . ?
Na06 O4 C6 C5 43.5(6) . . . . ?
Na06 O4 C7 C8 49.4(7) . . . . ?
Na06 O6 C1 C2 23.3(9) . . . . ?
Na06 O5 C9 C10 -61.9(8) . . . . ?
Na06 O5 C8 C7 48.2(8) . . . . ?
Na06 C2 O7 C3 115.5(6) . . . . ?
Na06 C2 C1 O6 -16.3(6) . . . . ?
Na06 C3 O7 C2 -113.4(7) . . . . ?
Na06 O7A C2A C1A 67.3(9) . . . . ?
Na06 O7A C3A C4A -54.0(14) . . . . ?
Na06 O4A C7A C8A 41.7(8) . . . . ?
Na06 O4A C6A C5A 21.0(12) . . . . ?
Na06 O3A C5A C6A 37.3(17) . . . . ?
Na06 O3A C4A C3A -45.2(11) . . . . ?
Na06 O5A C9A C10A -66.2(14) . . . . ?
Na06 O5A C8A C7A 52.2(8) . . . . ?
O14 C13 C14 O13 57.4(4) . . . . ?
O17 N5 O18 Na05 -16.9(3) . . . . ?
O2 N1 O1 Na06 -13.4(3) . . . . ?
O1 N1 O2 Na06 13.1(3) . . . . ?
O12 C17 C18 O16 65.5(4) . . . . ?
O12 C16 C15 O13 -56.8(4) . . . . ?
O16 C19 C20 O15 54.4(5) . . . . ?
N8 C24 C23 N6 -54.7(5) . . . . ?
N8 C26 C27 N7 -61.1(4) . . . . ?
N4 C33 C32 N3 -54.2(4) . . . . ?
N4 C35 C36 N2 -62.0(4) . . . . ?
O15 C11 C12 O14 -64.6(4) . . . . ?
C38 N2 C36 C35 -73.8(4) . . . . ?
C33 N4 C35 C36 149.5(3) . . . . ?
C29 N7 C27 C26 -78.4(4) . . . . ?
C30 N3 C32 C33 168.6(3) . . . . ?
C35 N4 C33 C32 -76.2(3) . . . . ?
C37 N2 C36 C35 166.9(3) . . . . ?
C24 N8 C26 C27 151.7(3) . . . . ?
C13 O14 C12 C11 174.8(3) . . . . ?
C11 O15 C20 C19 -170.0(3) . . . . ?
C19 O16 C18 C17 -177.6(3) . . . . ?
C28 N7 C27 C26 162.8(3) . . . . ?
O3 C4 C3 Na06 19.8(7) . . . . ?
O3 C4 C3 O7 62.1(10) . . . . ?
C26 N8 C24 C23 -77.6(4) . . . . ?
O4 C6 C5 O3 -56.2(7) . . . . ?
C34 N4 C33 C32 159.2(3) . . . . ?
C34 N4 C35 C36 -85.4(3) . . . . ?
C21 N6 C23 C24 169.6(3) . . . . ?
C31 N3 C32 C33 -73.2(3) . . . . ?
C12 O14 C13 Na05 -116.3(3) . . . . ?
C12 O14 C13 C14 177.1(3) . . . . ?
C25 N8 C24 C23 158.6(4) . . . . ?
C25 N8 C26 C27 -84.0(3) . . . . ?
C14 O13 C15 C16 157.6(3) . . . . ?
C20 O15 C11 C12 172.2(3) . . . . ?
C10 O6 C1 C2 159.4(10) . . . . ?
O6 C10 C9 Na06 15.6(9) . . . . ?
O6 C10 C9 O5 58.2(13) . . . . ?
C6 O4 C7 C8 173.2(6) . . . . ?
C22 N6 C23 C24 -71.5(4) . . . . ?
O5 C8 C7 O4 -66.9(9) . . . . ?
C17 O12 C16 Na05 123.1(3) . . . . ?
C17 O12 C16 C15 -171.6(3) . . . . ?
C4 O3 C5 C6 -178.0(7) . . . . ?
C4 C3 O7 Na06 -64.7(8) . . . . ?
C4 C3 O7 C2 -178.1(9) . . . . ?
C16 O12 C17 C18 -163.4(3) . . . . ?
C15 O13 C14 C13 -158.0(3) . . . . ?
C18 O16 C19 C20 77.7(5) . . . . ?
C9 C10 O6 Na06 -22.5(13) . . . . ?
C9 C10 O6 C1 -158.3(9) . . . . ?
C9 O5 C8 C7 165.4(6) . . . . ?
C5 O3 C4 C3 -172.3(7) . . . . ?
O7 C2 C1 O6 -59.2(10) . . . . ?
O7A C2A C1A O1A -58.3(15) . . . . ?
O7A C3A C4A O3A 68.3(14) . . . . ?
O3A C5A C6A O4A -39.4(18) . . . . ?
C2A O7A C3A C4A -167.8(10) . . . . ?
C2A C1A O1A Na06 18.8(17) . . . . ?
C2A C1A O1A C10A 154.4(11) . . . . ?
C3A O7A C2A C1A -176.3(12) . . . . ?
C1 C2 O7 Na06 63.3(9) . . . . ?
C1 C2 O7 C3 178.8(7) . . . . ?
O5A C8A C7A O4A -63.9(9) . . . . ?
O1A C10A C9A O5A 60.2(15) . . . . ?
C9A C10A O1A Na06 -25.2(11) . . . . ?
C9A C10A O1A C1A -162.1(13) . . . . ?
C9A O5A C8A C7A 169.8(11) . . . . ?
C8A O5A C9A C10A 175.6(10) . . . . ?
C8 O5 C9 Na06 -121.7(6) . . . . ?
C8 O5 C9 C10 176.4(9) . . . . ?
C7A O4A C6A C5A -107.9(12) . . . . ?
C7 O4 C6 C5 -80.0(7) . . . . ?
C5A O3A C4A C3A -163.8(11) . . . . ?
C6A O4A C7A C8A 171.1(7) . . . . ?
C4A O3A C5A C6A 155.8(13) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
