# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_p
_audit_block_doi                 10.5517/ccdc.csd.cc20j5d4
_database_code_depnum_ccdc_archive 'CCDC 1862585'
loop_
_audit_author_name
_audit_author_address
'yuchen yang'
;Northwest A&F University
China
;
_audit_update_record             
;
2018-08-17 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2018-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H24 Cu2 N4 O8, H2 O'
_chemical_formula_sum            'C14 H26 Cu2 N4 O9'
_chemical_formula_weight         521.47
_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'
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.1137(12)
_cell_length_b                   6.2974(3)
_cell_length_c                   13.9172(8)
_cell_angle_alpha                90
_cell_angle_beta                 100.928(5)
_cell_angle_gamma                90
_cell_volume                     1902.95(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2130
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.98
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.546
_exptl_absorpt_coefficient_mu    2.293
_exptl_absorpt_correction_T_max  0.9556
_exptl_absorpt_correction_T_min  0.5462
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Flake
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0467
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6796
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.981
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                1850
_reflns_number_total             2130
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.060
_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)+(0.0250P)²+1.0268P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
2. Restrained distances
 O1W-H1W
 0.85 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C5(H5A,H5B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34653(2) 0.09153(4) 0.29904(2) 0.01521(11) Uani 1 1 d . . . . .
C2 C 0.27713(12) 0.0844(4) 0.10604(19) 0.0193(6) Uani 1 1 d . . . . .
H2A H 0.2834 0.0303 0.0419 0.023 Uiso 1 1 calc R . . . .
H2B H 0.2446 0.1943 0.0940 0.023 Uiso 1 1 calc R . . . .
C3 C 0.41313(12) 0.0650(4) 0.48623(19) 0.0196(6) Uani 1 1 d . . . . .
O3 O 0.37749(8) -0.0510(3) 0.42582(13) 0.0207(4) Uani 1 1 d . . . . .
N1 N 0.33507(11) 0.1806(3) 0.15871(16) 0.0173(5) Uani 1 1 d . . . . .
N2 N 0.41840(10) 0.2851(3) 0.34152(16) 0.0175(5) Uani 1 1 d . . . . .
O4 O 0.43162(9) 0.0214(3) 0.57401(14) 0.0279(5) Uani 1 1 d . . . . .
C1 C 0.25637(12) -0.0967(4) 0.16434(19) 0.0173(5) Uani 1 1 d . . . . .
C5 C 0.33878(13) 0.4123(4) 0.1405(2) 0.0226(6) Uani 1 1 d . . . . .
H5A H 0.3051 0.4858 0.1649 0.027 Uiso 1 1 calc R . . . .
H5B H 0.3332 0.4379 0.0691 0.027 Uiso 1 1 calc R . . . .
C4 C 0.43328(13) 0.2764(4) 0.44873(19) 0.0215(6) Uani 1 1 d . . . . .
H4A H 0.4123 0.3942 0.4762 0.026 Uiso 1 1 calc R . . . .
H4B H 0.4782 0.2944 0.4711 0.026 Uiso 1 1 calc R . . . .
C6 C 0.40054(13) 0.5036(4) 0.1910(2) 0.0238(6) Uani 1 1 d . . . . .
H6A H 0.4338 0.4214 0.1698 0.029 Uiso 1 1 calc R . . . .
H6B H 0.4035 0.6517 0.1684 0.029 Uiso 1 1 calc R . . . .
O1 O 0.28703(8) -0.1297(3) 0.25031(13) 0.0200(4) Uani 1 1 d . . . . .
C7 C 0.41174(13) 0.5035(4) 0.3014(2) 0.0231(6) Uani 1 1 d . . . . .
H7A H 0.4496 0.5852 0.3270 0.028 Uiso 1 1 calc R . . . .
H7B H 0.3769 0.5746 0.3236 0.028 Uiso 1 1 calc R . . . .
O1W O 0.5000 -0.0246(4) 0.7500 0.0296(7) Uani 1 2 d DS T P . .
O2 O 0.21042(8) -0.1991(3) 0.12544(13) 0.0237(4) Uani 1 1 d . . . . .
H1W H 0.4827(13) 0.049(4) 0.7010(14) 0.028 Uiso 1 1 d DR . . . .
H2 H 0.4479(12) 0.222(4) 0.3219(19) 0.015(7) Uiso 1 1 d . . . . .
H1 H 0.3651(13) 0.125(4) 0.141(2) 0.019(8) Uiso 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
Cu1 O3 1.9824(17) . ?
Cu1 N1 2.001(2) . ?
Cu1 N2 2.001(2) . ?
Cu1 O1 1.9477(17) . ?
Cu1 O2 2.2206(18) 4 ?
C2 N1 1.480(3) . ?
C2 C1 1.520(3) . ?
C3 O3 1.269(3) . ?
C3 O4 1.243(3) . ?
C3 C4 1.527(3) . ?
N1 C5 1.486(3) . ?
N2 C4 1.467(3) . ?
N2 C7 1.481(3) . ?
C1 O1 1.275(3) . ?
C1 O2 1.238(3) . ?
C5 C6 1.525(4) . ?
C6 C7 1.509(4) . ?
O2 Cu1 2.2206(18) 4_545 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Cu1 N1 162.53(9) . . ?
O3 Cu1 N2 83.80(8) . . ?
O3 Cu1 O2 88.79(7) . 4 ?
N1 Cu1 O2 108.50(8) . 4 ?
N2 Cu1 N1 93.68(9) . . ?
N2 Cu1 O2 89.33(8) . 4 ?
O1 Cu1 O3 94.73(7) . . ?
O1 Cu1 N1 84.74(8) . . ?
O1 Cu1 N2 169.98(9) . . ?
O1 Cu1 O2 100.56(7) . 4 ?
N1 C2 C1 111.3(2) . . ?
O3 C3 C4 117.4(2) . . ?
O4 C3 O3 124.8(2) . . ?
O4 C3 C4 117.7(2) . . ?
C3 O3 Cu1 113.28(15) . . ?
C2 N1 Cu1 107.83(15) . . ?
C2 N1 C5 112.8(2) . . ?
C5 N1 Cu1 116.17(17) . . ?
C4 N2 Cu1 106.86(15) . . ?
C4 N2 C7 113.9(2) . . ?
C7 N2 Cu1 115.95(17) . . ?
O1 C1 C2 117.5(2) . . ?
O2 C1 C2 117.6(2) . . ?
O2 C1 O1 124.9(2) . . ?
N1 C5 C6 111.4(2) . . ?
N2 C4 C3 110.9(2) . . ?
C7 C6 C5 115.4(2) . . ?
C1 O1 Cu1 114.45(15) . . ?
N2 C7 C6 111.7(2) . . ?
C1 O2 Cu1 126.47(17) . 4_545 ?

_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_exp_5640
_database_code_depnum_ccdc_archive 'CCDC 1572624'
loop_
_audit_author_name
_audit_author_address
'yuchen yang'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H57.94 Cu2 N4 Na4 O36.97'
_chemical_formula_weight         1165.20

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.8006(17)
_cell_length_b                   12.011(3)
_cell_length_c                   13.142(2)
_cell_angle_alpha                66.430(19)
_cell_angle_beta                 80.613(16)
_cell_angle_gamma                81.048(19)
_cell_volume                     1107.9(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1279
_cell_measurement_theta_min      3.4440
_cell_measurement_theta_max      22.4800

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.117
_shelx_estimated_absorpt_T_min   0.731
_shelx_estimated_absorpt_T_max   0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.98242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6879
_diffrn_reflns_av_unetI/netI     0.0998
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.964
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3861
_reflns_number_gt                2849
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.24'
_computing_cell_refinement       ?
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.36.24'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0374P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3861
_refine_ls_number_parameters     359
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1071
_refine_ls_goodness_of_fit_ref   1.033
_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
Cu1 Cu 0.500000 1.000000 0.000000 0.0164(2) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 0.500000 0.0145(2) Uani 1 2 d S . P . .
Na1 Na 0.5190(3) 0.79890(16) 0.29086(16) 0.0254(5) Uani 1 1 d . . . . .
Na2 Na 0.1294(3) 0.95463(19) 0.40708(18) 0.0411(6) Uani 1 1 d . . . . .
C1 C 0.5318(6) 0.8865(4) -0.1577(4) 0.0183(11) Uani 1 1 d . . . . .
C2 C 0.5702(6) 0.7654(4) -0.0622(4) 0.0152(10) Uani 1 1 d . . . . .
H2A H 0.559867 0.699759 -0.085319 0.018 Uiso 1 1 calc R U . . .
H2B H 0.690040 0.758756 -0.047477 0.018 Uiso 1 1 calc R U . . .
C3 C 0.1937(6) 0.6951(4) -0.0263(4) 0.0191(11) Uani 1 1 d . . . . .
C4 C 0.2610(6) 0.7700(4) 0.0258(4) 0.0165(10) Uani 1 1 d . . . . .
H4A H 0.193000 0.756127 0.097754 0.020 Uiso 1 1 calc R U . . .
H4B H 0.236287 0.855543 -0.020830 0.020 Uiso 1 1 calc R U . . .
C5 C 0.9269(7) 0.6601(4) 0.2842(4) 0.0203(11) Uani 1 1 d . . . . .
C6 C 0.8685(6) 0.5339(4) 0.3102(4) 0.0158(10) Uani 1 1 d . . . . .
H6A H 0.952701 0.493687 0.269727 0.019 Uiso 1 1 calc R U . . .
H6B H 0.873259 0.485752 0.389231 0.019 Uiso 1 1 calc R U . . .
C7 C 0.6734(6) 0.3101(4) 0.4263(4) 0.0180(11) Uani 1 1 d . . . . .
C8 C 0.6598(6) 0.4024(4) 0.3061(4) 0.0161(10) Uani 1 1 d . . . . .
H8A H 0.744239 0.373804 0.256747 0.019 Uiso 1 1 calc R U . . .
H8B H 0.544667 0.402762 0.286974 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4926(6) 0.6201(4) 0.1294(4) 0.0139(10) Uani 1 1 d . . . . .
H9A H 0.479092 0.560605 0.099299 0.017 Uiso 1 1 calc R U . . .
H9B H 0.411327 0.606658 0.196492 0.017 Uiso 1 1 calc R U . . .
C10 C 0.6794(6) 0.6042(4) 0.1579(3) 0.0147(10) Uani 1 1 d . . . . .
H10A H 0.755634 0.561836 0.115863 0.018 Uiso 1 1 calc R U . . .
H10B H 0.719586 0.683759 0.136687 0.018 Uiso 1 1 calc R U . . .
N1 N 0.4530(5) 0.7486(3) 0.0438(3) 0.0145(9) Uani 1 1 d . . . . .
N2 N 0.6886(5) 0.5317(3) 0.2826(3) 0.0118(8) Uani 1 1 d . . . . .
O1 O 0.4882(4) 0.9838(3) -0.1407(2) 0.0175(7) Uani 1 1 d . . . . .
O1W O 0.2098(5) 0.8601(4) 0.2850(4) 0.0283(10) Uani 1 1 d . . . . .
H1WA H 0.158(8) 0.796(6) 0.282(5) 0.06(2) Uiso 1 1 d . . . . .
H1WB H 0.191(7) 0.900(5) 0.236(4) 0.02(2) Uiso 1 1 d . . . . .
O2W O -0.0504(6) 1.1170(4) 0.2886(3) 0.0542(12) Uani 1 1 d . . . . .
H2WA H 0.001339 1.144122 0.221409 0.081 Uiso 1 1 d R U . . .
H2WB H -0.062452 1.178542 0.307999 0.081 Uiso 1 1 d R U . . .
O2 O 0.5519(6) 0.8840(3) -0.2535(3) 0.0456(12) Uani 1 1 d . . . . .
O3 O 0.0409(4) 0.7325(3) -0.0530(3) 0.0272(9) Uani 1 1 d . . . . .
O3W O 0.1407(6) 1.0973(4) 0.4889(3) 0.0403(10) Uani 1 1 d D . . . .
H3WA H 0.157(11) 1.165(4) 0.442(5) 0.10(3) Uiso 1 1 d D . . . .
H3WB H 0.017(10) 1.143(6) 0.505(6) 0.07(2) Uiso 1 1 d . . . . .
O4 O 0.2841(4) 0.6035(3) -0.0370(3) 0.0259(8) Uani 1 1 d . . . . .
O4W O 0.5752(6) 0.9032(3) 0.4066(3) 0.0525(13) Uani 1 1 d . . . . .
H4WA H 0.541068 0.985194 0.377151 0.079 Uiso 1 1 d R U . . .
H4WB H 0.691287 0.895833 0.415243 0.079 Uiso 1 1 d R U . . .
O5 O 0.8265(4) 0.7559(3) 0.2479(3) 0.0277(9) Uani 1 1 d . . . . .
O6 O 1.0823(4) 0.6533(3) 0.3023(3) 0.0269(9) Uani 1 1 d . . . . .
O9W O 0.0772(14) 1.0221(9) -0.1567(8) 0.064(3) Uani 0.5 1 d G . P . .
H9WA H 0.087503 1.097829 -0.179754 0.097 Uiso 0.5 1 d G U P . .
H9WB H 0.128968 1.001426 -0.209570 0.097 Uiso 0.5 1 d G U P . .
O7 O 0.6263(4) 0.3425(3) 0.5075(2) 0.0193(8) Uani 1 1 d . . . . .
O7W O 0.0875(5) 0.4202(3) 0.1265(3) 0.0263(8) Uani 1 1 d G . . . .
H7WA H 0.129180 0.479419 0.070977 0.039 Uiso 1 1 d G U . . .
H7WB H 0.051979 0.377390 0.097512 0.039 Uiso 1 1 d G U . . .
O8 O 0.7243(5) 0.2037(3) 0.4368(3) 0.0257(8) Uani 1 1 d . . . . .
O8W O 0.2385(5) 0.4420(3) 0.4553(3) 0.0272(9) Uani 1 1 d G . . . .
H8WA H 0.181339 0.503121 0.410339 0.041 Uiso 1 1 d G U . . .
H8WB H 0.249931 0.382821 0.433839 0.041 Uiso 1 1 d G U . . .
O9 O 0.4798(4) 0.8301(3) 0.0912(2) 0.0164(7) Uani 1 1 d . . . . .
O6W O 0.7275(5) 0.6934(3) -0.3080(3) 0.0322(9) Uani 1 1 d D . . . .
H6WA H 0.663(6) 0.757(4) -0.296(4) 0.021 Uiso 1 1 d . U . . .
H6WB H 0.789(8) 0.666(6) -0.248(4) 0.072 Uiso 1 1 d D U . . .
O10 O 0.5604(4) 0.5844(3) 0.3412(2) 0.0138(7) Uani 1 1 d . . . . .
O5W O 0.167(3) 1.0705(16) -0.0253(13) 0.038(4) Uani 0.3333 1 d G U P A 2
H5W1 H 0.059976 1.070333 0.001478 0.057 Uiso 0.3333 1 d G U P A 2
H5W2 H 0.168758 1.131150 -0.087502 0.057 Uiso 0.3333 1 d G U P A 2
O5W' O 0.1580(13) 1.0481(7) 0.0410(9) 0.052(3) Uani 0.653(13) 1 d G . P B 1
H12A H 0.158388 1.052713 -0.025277 0.078 Uiso 0.653(13) 1 d G U P B 1
H12B H 0.104436 1.115358 0.040937 0.078 Uiso 0.653(13) 1 d G U P B 1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O9 1.926(3) 2_675 ?
Cu1 O9 1.926(3) . ?
Cu1 O1 1.954(3) . ?
Cu1 O1 1.954(3) 2_675 ?
Cu1 Na1 3.627(2) 2_675 ?
Cu2 O10 1.934(3) . ?
Cu2 O10 1.934(3) 2_666 ?
Cu2 O7 1.965(3) . ?
Cu2 O7 1.965(3) 2_666 ?
Cu2 Na1 3.551(2) 2_666 ?
Na1 O10 2.373(3) . ?
Na1 O5 2.396(4) . ?
Na1 O1W 2.414(4) . ?
Na1 O4W 2.447(4) . ?
Na1 O9 2.562(3) . ?
Na1 O1 2.565(3) 2_675 ?
Na1 O7 2.686(4) 2_666 ?
Na1 Na2 3.751(3) . ?
Na2 O1W 2.272(5) . ?
Na2 O3W 2.342(6) 2_576 ?
Na2 O2W 2.372(4) . ?
Na2 O3W 2.377(5) . ?
Na2 O8 2.470(3) 2_666 ?
Na2 Na2 3.326(5) 2_576 ?
Na2 H1WB 2.54(6) . ?
Na2 H3WB 1.71(7) 2_576 ?
C1 O2 1.255(6) . ?
C1 O1 1.261(5) . ?
C1 C2 1.520(6) . ?
C2 N1 1.495(6) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 O4 1.256(6) . ?
C3 O3 1.261(5) . ?
C3 C4 1.520(6) . ?
C4 N1 1.521(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 O5 1.253(5) . ?
C5 O6 1.257(5) . ?
C5 C6 1.539(6) . ?
C6 N2 1.512(5) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 O8 1.237(5) . ?
C7 O7 1.259(6) . ?
C7 C8 1.534(6) . ?
C8 N2 1.503(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 N1 1.524(5) . ?
C9 C10 1.528(6) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 N2 1.525(5) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
N1 O9 1.407(4) . ?
N2 O10 1.391(5) . ?
O1W H1WA 0.94(7) . ?
O1W H1WB 0.66(5) . ?
O2W H2WA 0.8619 . ?
O2W H2WB 0.8615 . ?
O3W H3WA 0.81(2) . ?
O3W H3WB 1.07(7) . ?
O4W H4WA 0.9150 . ?
O4W H4WB 0.9169 . ?
O9W H9WA 0.8489 . ?
O9W H9WB 0.8497 . ?
O7W H7WA 0.8506 . ?
O7W H7WB 0.8490 . ?
O8W H8WA 0.8511 . ?
O8W H8WB 0.8511 . ?
O6W H6WA 0.90(5) . ?
O6W H6WB 0.91(2) . ?
O5W H5W1 0.8498 . ?
O5W H5W2 0.8500 . ?
O5W' H12A 0.8499 . ?
O5W' H12B 0.8496 . ?

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
O9 Cu1 O9 180.0 2_675 . ?
O9 Cu1 O1 85.06(12) 2_675 . ?
O9 Cu1 O1 94.94(12) . . ?
O9 Cu1 O1 94.93(12) 2_675 2_675 ?
O9 Cu1 O1 85.06(12) . 2_675 ?
O1 Cu1 O1 180.0 . 2_675 ?
O9 Cu1 Na1 42.48(9) 2_675 2_675 ?
O9 Cu1 Na1 137.52(9) . 2_675 ?
O1 Cu1 Na1 42.84(9) . 2_675 ?
O1 Cu1 Na1 137.16(9) 2_675 2_675 ?
O10 Cu2 O10 180.00(18) . 2_666 ?
O10 Cu2 O7 95.30(13) . . ?
O10 Cu2 O7 84.70(13) 2_666 . ?
O10 Cu2 O7 84.70(13) . 2_666 ?
O10 Cu2 O7 95.30(13) 2_666 2_666 ?
O7 Cu2 O7 180.00(19) . 2_666 ?
O10 Cu2 Na1 141.30(9) . 2_666 ?
O10 Cu2 Na1 38.70(9) 2_666 2_666 ?
O7 Cu2 Na1 48.45(10) . 2_666 ?
O7 Cu2 Na1 131.55(10) 2_666 2_666 ?
O10 Na1 O5 75.57(12) . . ?
O10 Na1 O1W 107.38(15) . . ?
O5 Na1 O1W 165.90(16) . . ?
O10 Na1 O4W 124.67(13) . . ?
O5 Na1 O4W 90.62(15) . . ?
O1W Na1 O4W 98.45(16) . . ?
O10 Na1 O9 90.24(11) . . ?
O5 Na1 O9 88.34(13) . . ?
O1W Na1 O9 77.94(13) . . ?
O4W Na1 O9 143.54(13) . . ?
O10 Na1 O1 150.21(13) . 2_675 ?
O5 Na1 O1 93.16(13) . 2_675 ?
O1W Na1 O1 77.53(15) . 2_675 ?
O4W Na1 O1 82.15(12) . 2_675 ?
O9 Na1 O1 61.53(10) . 2_675 ?
O10 Na1 O7 62.21(11) . 2_666 ?
O5 Na1 O7 116.82(12) . 2_666 ?
O1W Na1 O7 75.78(14) . 2_666 ?
O4W Na1 O7 78.85(13) . 2_666 ?
O9 Na1 O7 133.06(12) . 2_666 ?
O1 Na1 O7 144.33(13) 2_675 2_666 ?
O10 Na1 Na2 122.67(11) . . ?
O5 Na1 Na2 153.36(11) . . ?
O1W Na1 Na2 35.54(10) . . ?
O4W Na1 Na2 63.28(12) . . ?
O9 Na1 Na2 109.16(10) . . ?
O1 Na1 Na2 78.78(10) 2_675 . ?
O7 Na1 Na2 65.75(9) 2_666 . ?
O1W Na2 O3W 112.37(18) . 2_576 ?
O1W Na2 O2W 95.26(17) . . ?
O3W Na2 O2W 81.89(16) 2_576 . ?
O1W Na2 O3W 156.8(2) . . ?
O3W Na2 O3W 90.37(17) 2_576 . ?
O2W Na2 O3W 82.88(16) . . ?
O1W Na2 O8 96.19(16) . 2_666 ?
O3W Na2 O8 89.04(15) 2_576 2_666 ?
O2W Na2 O8 167.47(17) . 2_666 ?
O3W Na2 O8 88.58(14) . 2_666 ?
O1W Na2 Na2 157.62(18) . 2_576 ?
O3W Na2 Na2 45.61(12) 2_576 2_576 ?
O2W Na2 Na2 79.17(13) . 2_576 ?
O3W Na2 Na2 44.76(13) . 2_576 ?
O8 Na2 Na2 88.31(12) 2_666 2_576 ?
O1W Na2 Na1 38.14(11) . . ?
O3W Na2 Na1 137.21(14) 2_576 . ?
O2W Na2 Na1 121.50(14) . . ?
O3W Na2 Na1 125.15(15) . . ?
O8 Na2 Na1 70.98(10) 2_666 . ?
Na2 Na2 Na1 158.15(10) 2_576 . ?
O1W Na2 H1WB 14.3(11) . . ?
O3W Na2 H1WB 114.0(13) 2_576 . ?
O2W Na2 H1WB 81.5(12) . . ?
O3W Na2 H1WB 148.7(13) . . ?
O8 Na2 H1WB 110.2(12) 2_666 . ?
Na2 Na2 H1WB 153.7(12) 2_576 . ?
Na1 Na2 H1WB 46.9(12) . . ?
O1W Na2 H3WB 97(2) . 2_576 ?
O3W Na2 H3WB 25(2) 2_576 2_576 ?
O2W Na2 H3WB 103(2) . 2_576 ?
O3W Na2 H3WB 106(2) . 2_576 ?
O8 Na2 H3WB 70(2) 2_666 2_576 ?
Na2 Na2 H3WB 63(2) 2_576 2_576 ?
Na1 Na2 H3WB 113(2) . 2_576 ?
H1WB Na2 H3WB 104(3) . 2_576 ?
O2 C1 O1 122.7(4) . . ?
O2 C1 C2 116.1(4) . . ?
O1 C1 C2 121.2(4) . . ?
N1 C2 C1 114.3(4) . . ?
N1 C2 H2A 108.7 . . ?
C1 C2 H2A 108.7 . . ?
N1 C2 H2B 108.7 . . ?
C1 C2 H2B 108.7 . . ?
H2A C2 H2B 107.6 . . ?
O4 C3 O3 125.3(4) . . ?
O4 C3 C4 121.3(4) . . ?
O3 C3 C4 113.3(4) . . ?
C3 C4 N1 118.6(4) . . ?
C3 C4 H4A 107.7 . . ?
N1 C4 H4A 107.7 . . ?
C3 C4 H4B 107.7 . . ?
N1 C4 H4B 107.7 . . ?
H4A C4 H4B 107.1 . . ?
O5 C5 O6 126.1(4) . . ?
O5 C5 C6 121.6(4) . . ?
O6 C5 C6 112.3(4) . . ?
N2 C6 C5 116.9(3) . . ?
N2 C6 H6A 108.1 . . ?
C5 C6 H6A 108.1 . . ?
N2 C6 H6B 108.1 . . ?
C5 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
O8 C7 O7 123.7(4) . . ?
O8 C7 C8 115.7(4) . . ?
O7 C7 C8 120.6(4) . . ?
N2 C8 C7 116.5(4) . . ?
N2 C8 H8A 108.2 . . ?
C7 C8 H8A 108.2 . . ?
N2 C8 H8B 108.2 . . ?
C7 C8 H8B 108.2 . . ?
H8A C8 H8B 107.3 . . ?
N1 C9 C10 109.5(3) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N2 C10 C9 110.7(4) . . ?
N2 C10 H10A 109.5 . . ?
C9 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
O9 N1 C2 111.8(3) . . ?
O9 N1 C4 106.8(3) . . ?
C2 N1 C4 112.1(3) . . ?
O9 N1 C9 106.9(3) . . ?
C2 N1 C9 109.4(3) . . ?
C4 N1 C9 109.6(3) . . ?
O10 N2 C8 111.9(3) . . ?
O10 N2 C6 111.1(3) . . ?
C8 N2 C6 109.3(3) . . ?
O10 N2 C10 108.4(3) . . ?
C8 N2 C10 107.1(3) . . ?
C6 N2 C10 109.0(3) . . ?
C1 O1 Cu1 124.6(3) . . ?
C1 O1 Na1 125.9(3) . 2_675 ?
Cu1 O1 Na1 105.97(13) . 2_675 ?
Na2 O1W Na1 106.32(17) . . ?
Na2 O1W H1WA 127(4) . . ?
Na1 O1W H1WA 108(4) . . ?
Na2 O1W H1WB 107(5) . . ?
Na1 O1W H1WB 113(5) . . ?
H1WA O1W H1WB 95(6) . . ?
Na2 O2W H2WA 110.1 . . ?
Na2 O2W H2WB 109.8 . . ?
H2WA O2W H2WB 103.9 . . ?
Na2 O3W Na2 89.63(17) 2_576 . ?
Na2 O3W H3WA 124(6) 2_576 . ?
Na2 O3W H3WA 112(6) . . ?
Na2 O3W H3WB 42(4) 2_576 . ?
Na2 O3W H3WB 114(3) . . ?
H3WA O3W H3WB 82(6) . . ?
Na1 O4W H4WA 112.4 . . ?
Na1 O4W H4WB 112.7 . . ?
H4WA O4W H4WB 106.2 . . ?
C5 O5 Na1 131.4(3) . . ?
H9WA O9W H9WB 104.5 . . ?
C7 O7 Cu2 125.9(3) . . ?
C7 O7 Na1 125.1(3) . 2_666 ?
Cu2 O7 Na1 98.36(14) . 2_666 ?
H7WA O7W H7WB 104.5 . . ?
C7 O8 Na2 126.7(3) . 2_666 ?
H8WA O8W H8WB 109.2 . . ?
N1 O9 Cu1 120.8(2) . . ?
N1 O9 Na1 132.1(2) . . ?
Cu1 O9 Na1 107.01(13) . . ?
H6WA O6W H6WB 98(5) . . ?
N2 O10 Cu2 120.5(2) . . ?
N2 O10 Na1 121.1(2) . . ?
Cu2 O10 Na1 110.65(14) . . ?
H5W1 O5W H5W2 104.5 . . ?
H12A O5W' H12B 104.5 . . ?

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
O2 C1 C2 N1 -144.1(4) . . . . ?
O1 C1 C2 N1 38.2(6) . . . . ?
O4 C3 C4 N1 12.1(7) . . . . ?
O3 C3 C4 N1 -169.8(4) . . . . ?
O5 C5 C6 N2 4.0(7) . . . . ?
O6 C5 C6 N2 -175.2(4) . . . . ?
O8 C7 C8 N2 -150.1(4) . . . . ?
O7 C7 C8 N2 33.4(6) . . . . ?
N1 C9 C10 N2 140.0(4) . . . . ?
C1 C2 N1 O9 -67.1(4) . . . . ?
C1 C2 N1 C4 52.8(5) . . . . ?
C1 C2 N1 C9 174.7(3) . . . . ?
C3 C4 N1 O9 179.2(4) . . . . ?
C3 C4 N1 C2 56.5(5) . . . . ?
C3 C4 N1 C9 -65.3(5) . . . . ?
C10 C9 N1 O9 -57.7(4) . . . . ?
C10 C9 N1 C2 63.5(4) . . . . ?
C10 C9 N1 C4 -173.2(4) . . . . ?
C7 C8 N2 O10 -64.6(5) . . . . ?
C7 C8 N2 C6 58.8(5) . . . . ?
C7 C8 N2 C10 176.7(4) . . . . ?
C5 C6 N2 O10 -60.0(5) . . . . ?
C5 C6 N2 C8 176.1(4) . . . . ?
C5 C6 N2 C10 59.4(5) . . . . ?
C9 C10 N2 O10 -50.7(4) . . . . ?
C9 C10 N2 C8 70.2(4) . . . . ?
C9 C10 N2 C6 -171.7(3) . . . . ?
O2 C1 O1 Cu1 -167.1(4) . . . . ?
C2 C1 O1 Cu1 10.4(6) . . . . ?
O2 C1 O1 Na1 -11.3(7) . . . 2_675 ?
C2 C1 O1 Na1 166.2(3) . . . 2_675 ?
O6 C5 O5 Na1 -143.2(4) . . . . ?
C6 C5 O5 Na1 37.7(6) . . . . ?
O8 C7 O7 Cu2 -166.6(3) . . . . ?
C8 C7 O7 Cu2 9.6(6) . . . . ?
O8 C7 O7 Na1 -29.8(7) . . . 2_666 ?
C8 C7 O7 Na1 146.4(3) . . . 2_666 ?
O7 C7 O8 Na2 -28.6(7) . . . 2_666 ?
C8 C7 O8 Na2 155.0(3) . . . 2_666 ?
C2 N1 O9 Cu1 45.1(4) . . . . ?
C4 N1 O9 Cu1 -77.8(4) . . . . ?
C9 N1 O9 Cu1 164.8(3) . . . . ?
C2 N1 O9 Na1 -133.0(3) . . . . ?
C4 N1 O9 Na1 104.0(3) . . . . ?
C9 N1 O9 Na1 -13.3(5) . . . . ?
C8 N2 O10 Cu2 49.8(4) . . . . ?
C6 N2 O10 Cu2 -72.6(3) . . . . ?
C10 N2 O10 Cu2 167.6(2) . . . . ?
C8 N2 O10 Na1 -163.8(2) . . . . ?
C6 N2 O10 Na1 73.8(3) . . . . ?
C10 N2 O10 Na1 -46.0(4) . . . . ?

_refine_diff_density_max         0.945
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.099

####################################################################### 
# 
# 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_p_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1572625'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H9 Cl Cu K N O6'
_chemical_formula_weight         305.21

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   12.5779(8)
_cell_length_b                   6.4156(4)
_cell_length_c                   12.5008(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.730(7)
_cell_angle_gamma                90.00
_cell_volume                     966.05(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    802
_cell_measurement_theta_min      3.59
_cell_measurement_theta_max      25.56

_exptl_crystal_description       flaky
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             612
_exptl_absorpt_coefficient_mu    2.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_T_max  0.9430
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3711
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0712
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2108
_reflns_number_gt                1577
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0230P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2108
_refine_ls_number_parameters     143
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0477
_refine_ls_wR_factor_ref         0.0922
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.038
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.7018(3) 0.2074(6) 0.7325(3) 0.0209(9) Uani 1 1 d . . .
Cu1 Cu 0.78558(4) 0.22848(8) 0.61917(5) 0.01977(17) Uani 1 1 d . . .
Cl1 Cl 0.88811(9) 0.25121(16) 0.49590(9) 0.0223(3) Uani 1 1 d . . .
K1 K 1.12656(9) 0.25740(15) 0.47082(8) 0.0249(3) Uani 1 1 d . . .
C1 C 0.6215(4) -0.0695(7) 0.5968(4) 0.0199(10) Uani 1 1 d . . .
C2 C 0.6036(3) 0.0757(7) 0.6861(4) 0.0212(10) Uani 1 1 d . . .
H2A H 0.5382 0.1652 0.6534 0.025 Uiso 1 1 calc R . .
H2B H 0.5885 -0.0077 0.7468 0.025 Uiso 1 1 calc R . .
C3 C 0.7788(3) 0.5596(7) 0.7583(3) 0.0154(9) Uani 1 1 d . . .
C4 C 0.6834(3) 0.4204(7) 0.7663(4) 0.0176(10) Uani 1 1 d . . .
H4A H 0.6785 0.4200 0.8439 0.021 Uiso 1 1 calc R . .
H4B H 0.6125 0.4749 0.7170 0.021 Uiso 1 1 calc R . .
O1 O 0.7013(2) -0.0237(4) 0.5565(2) 0.0207(7) Uani 1 1 d . . .
O1W O 0.6395(3) 0.4396(6) 0.4756(3) 0.0371(9) Uani 1 1 d D . .
H1W1 H 0.584(2) 0.361(5) 0.447(4) 0.045 Uiso 1 1 d D . .
H1W2 H 0.616(3) 0.549(4) 0.500(4) 0.045 Uiso 1 1 d D . .
O2 O 0.5606(3) -0.2223(4) 0.5688(3) 0.0265(8) Uani 1 1 d . . .
O2W O 0.9261(3) -0.0030(5) 0.7292(3) 0.0309(8) Uani 1 1 d D . .
H2W1 H 0.9964(9) 0.000(7) 0.749(4) 0.037 Uiso 1 1 d D . .
H2W2 H 0.904(3) -0.095(6) 0.766(3) 0.037 Uiso 1 1 d D . .
O3 O 0.8372(2) 0.4934(4) 0.6962(2) 0.0183(7) Uani 1 1 d . . .
O4 O 0.7938(3) 0.7286(4) 0.8080(2) 0.0227(7) Uani 1 1 d . . .
H1 H 0.747(5) 0.161(9) 0.787(5) 0.06(2) Uiso 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
N1 C4 1.468(5) . ?
N1 C2 1.470(5) . ?
N1 Cu1 1.999(4) . ?
Cu1 O3 1.969(3) . ?
Cu1 O1 1.969(3) . ?
Cu1 Cl1 2.2810(11) . ?
Cu1 O2W 2.413(3) . ?
Cu1 K1 3.5943(11) 3_756 ?
Cu1 K1 3.7526(11) 3_766 ?
Cl1 K1 3.1043(14) . ?
Cl1 K1 3.1922(14) 3_766 ?
Cl1 K1 3.3013(15) 3_756 ?
K1 O4 2.662(3) 2_746 ?
K1 O1 2.735(3) 3_756 ?
K1 O3 2.770(3) 3_766 ?
K1 O2W 2.898(4) 3_756 ?
K1 Cl1 3.1922(14) 3_766 ?
K1 Cl1 3.3013(15) 3_756 ?
K1 O1W 3.428(3) 3_766 ?
K1 C3 3.489(4) 2_746 ?
K1 Cu1 3.5943(11) 3_756 ?
K1 Cu1 3.7526(11) 3_766 ?
K1 K1 4.6580(19) 3_766 ?
C1 O2 1.232(5) . ?
C1 O1 1.280(5) . ?
C1 C2 1.520(6) . ?
C3 O4 1.237(5) . ?
C3 O3 1.284(5) . ?
C3 C4 1.522(6) . ?
C3 K1 3.489(4) 2_756 ?
O1 K1 2.735(3) 3_756 ?
O1W K1 3.428(3) 3_766 ?
O2W K1 2.898(4) 3_756 ?
O3 K1 2.770(3) 3_766 ?
O4 K1 2.662(3) 2_756 ?

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
C4 N1 C2 117.7(4) . . ?
C4 N1 Cu1 107.4(3) . . ?
C2 N1 Cu1 108.3(3) . . ?
O3 Cu1 O1 165.40(12) . . ?
O3 Cu1 N1 83.04(14) . . ?
O1 Cu1 N1 83.85(14) . . ?
O3 Cu1 Cl1 95.98(9) . . ?
O1 Cu1 Cl1 97.36(9) . . ?
N1 Cu1 Cl1 177.55(13) . . ?
O3 Cu1 O2W 99.69(12) . . ?
O1 Cu1 O2W 86.75(12) . . ?
N1 Cu1 O2W 90.22(15) . . ?
Cl1 Cu1 O2W 87.73(9) . . ?
O3 Cu1 K1 144.48(9) . 3_756 ?
O1 Cu1 K1 48.83(9) . 3_756 ?
N1 Cu1 K1 115.81(11) . 3_756 ?
Cl1 Cu1 K1 63.86(3) . 3_756 ?
O2W Cu1 K1 53.40(9) . 3_756 ?
O3 Cu1 K1 45.88(8) . 3_766 ?
O1 Cu1 K1 140.73(9) . 3_766 ?
N1 Cu1 K1 122.20(11) . 3_766 ?
Cl1 Cu1 K1 57.91(3) . 3_766 ?
O2W Cu1 K1 118.76(8) . 3_766 ?
K1 Cu1 K1 121.66(3) 3_756 3_766 ?
Cu1 Cl1 K1 145.04(5) . . ?
Cu1 Cl1 K1 84.83(4) . 3_766 ?
K1 Cl1 K1 95.41(4) . 3_766 ?
Cu1 Cl1 K1 77.80(4) . 3_756 ?
K1 Cl1 K1 96.66(4) . 3_756 ?
K1 Cl1 K1 162.23(5) 3_766 3_756 ?
O4 K1 O1 90.97(9) 2_746 3_756 ?
O4 K1 O3 136.76(9) 2_746 3_766 ?
O1 K1 O3 85.08(9) 3_756 3_766 ?
O4 K1 O2W 141.37(9) 2_746 3_756 ?
O1 K1 O2W 64.93(9) 3_756 3_756 ?
O3 K1 O2W 73.81(9) 3_766 3_756 ?
O4 K1 Cl1 88.85(7) 2_746 . ?
O1 K1 Cl1 145.92(7) 3_756 . ?
O3 K1 Cl1 117.19(7) 3_766 . ?
O2W K1 Cl1 95.29(7) 3_756 . ?
O4 K1 Cl1 87.23(7) 2_746 3_766 ?
O1 K1 Cl1 129.44(7) 3_756 3_766 ?
O3 K1 Cl1 63.67(6) 3_766 3_766 ?
O2W K1 Cl1 131.38(7) 3_756 3_766 ?
Cl1 K1 Cl1 84.59(4) . 3_766 ?
O4 K1 Cl1 79.55(7) 2_746 3_756 ?
O1 K1 Cl1 63.18(7) 3_756 3_756 ?
O3 K1 Cl1 133.86(7) 3_766 3_756 ?
O2W K1 Cl1 62.93(7) 3_756 3_756 ?
Cl1 K1 Cl1 83.34(4) . 3_756 ?
Cl1 K1 Cl1 162.23(5) 3_766 3_756 ?
O4 K1 O1W 77.93(10) 2_746 3_766 ?
O1 K1 O1W 70.70(8) 3_756 3_766 ?
O3 K1 O1W 60.12(9) 3_766 3_766 ?
O2W K1 O1W 117.28(9) 3_756 3_766 ?
Cl1 K1 O1W 141.94(7) . 3_766 ?
Cl1 K1 O1W 59.54(6) 3_766 3_766 ?
Cl1 K1 O1W 127.73(7) 3_756 3_766 ?
O4 K1 C3 17.37(9) 2_746 2_746 ?
O1 K1 C3 81.99(9) 3_756 2_746 ?
O3 K1 C3 149.02(10) 3_766 2_746 ?
O2W K1 C3 124.18(10) 3_756 2_746 ?
Cl1 K1 C3 88.10(7) . 2_746 ?
Cl1 K1 C3 104.42(8) 3_766 2_746 ?
Cl1 K1 C3 62.23(7) 3_756 2_746 ?
O1W K1 C3 89.01(10) 3_766 2_746 ?
O4 K1 Cu1 101.96(7) 2_746 3_756 ?
O1 K1 Cu1 32.82(6) 3_756 3_756 ?
O3 K1 Cu1 97.62(6) 3_766 3_756 ?
O2W K1 Cu1 41.95(6) 3_756 3_756 ?
Cl1 K1 Cu1 114.43(4) . 3_756 ?
Cl1 K1 Cu1 158.72(4) 3_766 3_756 ?
Cl1 K1 Cu1 38.34(2) 3_756 3_756 ?
O1W K1 Cu1 103.25(6) 3_766 3_756 ?
C3 K1 Cu1 86.48(7) 2_746 3_756 ?
O4 K1 Cu1 108.48(7) 2_746 3_766 ?
O1 K1 Cu1 97.61(7) 3_756 3_766 ?
O3 K1 Cu1 30.69(6) 3_766 3_766 ?
O2W K1 Cu1 104.50(7) 3_756 3_766 ?
Cl1 K1 Cu1 114.71(3) . 3_766 ?
Cl1 K1 Cu1 37.26(2) 3_766 3_766 ?
Cl1 K1 Cu1 159.81(4) 3_756 3_766 ?
O1W K1 Cu1 41.40(7) 3_766 3_766 ?
C3 K1 Cu1 124.27(8) 2_746 3_766 ?
Cu1 K1 Cu1 121.66(3) 3_756 3_766 ?
O4 K1 K1 87.34(7) 2_746 3_766 ?
O1 K1 K1 170.91(7) 3_756 3_766 ?
O3 K1 K1 90.03(7) 3_766 3_766 ?
O2W K1 K1 120.96(7) 3_756 3_766 ?
Cl1 K1 K1 43.02(3) . 3_766 ?
Cl1 K1 K1 41.57(2) 3_766 3_766 ?
Cl1 K1 K1 125.12(4) 3_756 3_766 ?
O1W K1 K1 100.21(6) 3_766 3_766 ?
C3 K1 K1 98.55(8) 2_746 3_766 ?
Cu1 K1 K1 156.09(4) 3_756 3_766 ?
Cu1 K1 K1 74.52(3) 3_766 3_766 ?
O2 C1 O1 124.5(4) . . ?
O2 C1 C2 119.0(4) . . ?
O1 C1 C2 116.6(4) . . ?
N1 C2 C1 110.9(4) . . ?
O4 C3 O3 124.2(4) . . ?
O4 C3 C4 119.3(4) . . ?
O3 C3 C4 116.4(4) . . ?
O4 C3 K1 40.0(2) . 2_756 ?
O3 C3 K1 127.7(3) . 2_756 ?
C4 C3 K1 101.8(2) . 2_756 ?
N1 C4 C3 109.5(3) . . ?
C1 O1 Cu1 115.2(3) . . ?
C1 O1 K1 131.4(3) . 3_756 ?
Cu1 O1 K1 98.35(11) . 3_756 ?
Cu1 O2W K1 84.66(10) . 3_756 ?
C3 O3 Cu1 114.6(3) . . ?
C3 O3 K1 120.8(3) . 3_766 ?
Cu1 O3 K1 103.43(11) . 3_766 ?
C3 O4 K1 122.7(3) . 2_756 ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.118
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1572623'
_audit_update_record             
;
2017-09-05 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2017-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C10 H15 Cu K N2 O9'
_chemical_formula_sum            'C10 H15 Cu K N2 O9'
_chemical_formula_weight         409.88
_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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z-1/2'
8 '-x-1/2, y-1/2, z'

_cell_length_a                   7.1143(4)
_cell_length_b                   16.6561(10)
_cell_length_c                   23.7391(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2813.0(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1493
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      21.8660
_cell_measurement_theta_min      3.2290
_exptl_absorpt_coefficient_mu    1.901
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.7023
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.936
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1672
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1328
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            23149
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2441
_reflns_number_total             3201
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3201
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1022
_refine_ls_R_factor_gt           0.0683
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H,H,H) groups
2. Restrained distances
 O1W-H1W1 = O1W-H1W2
 0.85 with sigma of 0.01
 H1W1-H1W2
 1.39 with sigma of 0.01
3.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C6(H6A,H6B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.11375(9) 0.07558(4) 0.65421(3) 0.0086(2) Uani 1 d . . .
K1 K -0.03686(17) -0.11523(7) 0.71215(5) 0.0139(3) Uani 1 d . . .
C1 C 0.2328(7) 0.2199(3) 0.7078(2) 0.0087(11) Uani 1 d . . .
C2 C 0.1410(8) 0.2595(3) 0.6575(2) 0.0117(11) Uani 1 d . . .
H2A H 0.0389 0.2949 0.6711 0.014 Uiso 1 calc . . R
H2B H 0.2352 0.2938 0.6385 0.014 Uiso 1 calc . . R
C3 C -0.1955(8) 0.2985(3) 0.5850(2) 0.0122(12) Uani 1 d . . .
C4 C -0.1396(8) 0.2160(3) 0.6076(2) 0.0138(12) Uani 1 d . . .
H4A H -0.2039 0.2077 0.6442 0.017 Uiso 1 calc . . R
H4B H -0.1868 0.1746 0.5813 0.017 Uiso 1 calc . . R
C5 C 0.0961(8) -0.0262(3) 0.5647(2) 0.0113(11) Uani 1 d . . .
C6 C 0.2824(7) 0.0150(3) 0.5535(2) 0.0112(11) Uani 1 d . . .
H6A H 0.3823 -0.0261 0.5506 0.013 Uiso 1 calc . . R
H6B H 0.2754 0.0435 0.5169 0.013 Uiso 1 calc . . R
C7 C 0.4741(8) -0.0209(3) 0.6702(2) 0.0107(11) Uani 1 d . . .
C8 C 0.5054(7) 0.0473(3) 0.6283(2) 0.0131(12) Uani 1 d . . .
H8A H 0.5586 0.0939 0.6487 0.016 Uiso 1 calc . . R
H8B H 0.5996 0.0298 0.6001 0.016 Uiso 1 calc . . R
C9 C 0.1728(7) 0.1970(3) 0.5638(2) 0.0096(11) Uani 1 d . . .
H9A H 0.1949 0.2513 0.5481 0.012 Uiso 1 calc . . R
H9B H 0.1021 0.1654 0.5355 0.012 Uiso 1 calc . . R
C10 C 0.3596(7) 0.1566(3) 0.5756(2) 0.0128(12) Uani 1 d . . .
H10A H 0.4339 0.1541 0.5404 0.015 Uiso 1 calc . . R
H10B H 0.4310 0.1891 0.6032 0.015 Uiso 1 calc . . R
N1 N 0.0622(6) 0.2032(3) 0.61590(18) 0.0076(9) Uani 1 d . . .
N2 N 0.3340(6) 0.0735(3) 0.59830(19) 0.0083(9) Uani 1 d . . .
O1W O -0.1038(5) 0.0615(2) 0.70444(17) 0.0144(9) Uani 1 d . . D
O1 O 0.2436(5) 0.1434(2) 0.70977(15) 0.0134(8) Uani 1 d . . .
O2 O 0.2973(6) 0.2648(2) 0.74565(16) 0.0158(9) Uani 1 d . . .
O3 O -0.3769(5) 0.3116(2) 0.59368(18) 0.0175(9) Uani 1 d . . .
O4 O -0.0893(6) 0.3451(3) 0.56223(17) 0.0206(10) Uani 1 d . . .
O5 O -0.0082(5) 0.0002(2) 0.60381(16) 0.0141(9) Uani 1 d . . .
O6 O 0.0553(6) -0.0860(2) 0.53511(16) 0.0158(9) Uani 1 d . . .
O7 O 0.3089(5) -0.0425(2) 0.68062(16) 0.0150(9) Uani 1 d . . .
O8 O 0.6218(5) -0.0488(2) 0.69212(16) 0.0139(8) Uani 1 d . . .
H1W2 H -0.132(6) 0.096(3) 0.7298(19) 0.017 Uiso 1 d . . DR
H1W1 H -0.198(5) 0.032(3) 0.698(2) 0.017 Uiso 1 d . . DR
H1 H -0.430(9) 0.349(4) 0.568(3) 0.017 Uiso 1 d . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 K1 3.6250(14) . ?
Cu1 N1 2.340(4) . ?
Cu1 N2 2.054(5) . ?
Cu1 O1W 1.968(4) . ?
Cu1 O1 1.967(4) . ?
Cu1 O5 1.939(4) . ?
K1 C1 3.497(5) 8_655 ?
K1 C7 3.204(5) 6_557 ?
K1 O1W 2.988(4) . ?
K1 O2 2.744(4) 8_655 ?
K1 O2 2.903(4) 3_546 ?
K1 O3 3.126(4) 8 ?
K1 O5 3.218(4) . ?
K1 O7 3.025(4) 6_557 ?
K1 O7 2.842(4) . ?
K1 O8 2.710(4) 1_455 ?
K1 O8 2.768(4) 6_557 ?
C1 K1 3.497(5) 8_665 ?
C1 C2 1.513(7) . ?
C1 O1 1.277(7) . ?
C1 O2 1.255(6) . ?
C2 N1 1.473(7) . ?
C3 C4 1.527(8) . ?
C3 O3 1.326(7) . ?
C3 O4 1.211(7) . ?
C4 N1 1.465(7) . ?
C5 C6 1.515(7) . ?
C5 O5 1.267(6) . ?
C5 O6 1.253(7) . ?
C6 N2 1.487(7) . ?
C7 K1 3.204(5) 6_657 ?
C7 C8 1.527(8) . ?
C7 O7 1.254(6) . ?
C7 O8 1.261(6) . ?
C8 N2 1.478(7) . ?
C9 C10 1.515(7) . ?
C9 N1 1.471(6) . ?
C10 N2 1.497(7) . ?
O2 K1 2.744(4) 8_665 ?
O2 K1 2.903(4) 3_556 ?
O3 K1 3.126(4) 8_565 ?
O7 K1 3.025(4) 6_657 ?
O8 K1 2.768(4) 6_657 ?
O8 K1 2.710(4) 1_655 ?

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 Cu1 K1 153.79(11) . . ?
N2 Cu1 K1 117.11(12) . . ?
N2 Cu1 N1 83.34(16) . . ?
O1W Cu1 K1 55.49(13) . . ?
O1W Cu1 N1 102.71(17) . . ?
O1W Cu1 N2 171.76(17) . . ?
O1 Cu1 K1 112.84(11) . . ?
O1 Cu1 N1 79.19(15) . . ?
O1 Cu1 N2 94.88(17) . . ?
O1 Cu1 O1W 91.79(16) . . ?
O5 Cu1 K1 62.24(12) . . ?
O5 Cu1 N1 106.14(16) . . ?
O5 Cu1 N2 86.06(17) . . ?
O5 Cu1 O1W 86.86(16) . . ?
O5 Cu1 O1 174.66(16) . . ?
C1 K1 Cu1 119.64(9) 8_655 . ?
C7 K1 Cu1 83.90(10) 6_557 . ?
C7 K1 C1 113.29(13) 6_557 8_655 ?
C7 K1 O5 113.71(12) 6_557 . ?
O1W K1 Cu1 32.86(7) . . ?
O1W K1 C1 150.51(12) . 8_655 ?
O1W K1 C7 64.81(12) . 6_557 ?
O1W K1 O3 107.32(12) . 8 ?
O1W K1 O5 51.12(10) . . ?
O1W K1 O7 66.38(11) . 6_557 ?
O2 K1 Cu1 124.38(9) 8_655 . ?
O2 K1 Cu1 157.36(9) 3_546 . ?
O2 K1 C1 82.21(12) 3_546 8_655 ?
O2 K1 C1 18.66(11) 8_655 8_655 ?
O2 K1 C7 95.11(13) 8_655 6_557 ?
O2 K1 C7 92.98(13) 3_546 6_557 ?
O2 K1 O1W 146.52(12) 8_655 . ?
O2 K1 O1W 126.69(11) 3_546 . ?
O2 K1 O2 78.20(9) 8_655 3_546 ?
O2 K1 O3 85.24(11) 3_546 8 ?
O2 K1 O3 95.67(11) 8_655 8 ?
O2 K1 O5 136.68(11) 3_546 . ?
O2 K1 O5 128.85(11) 8_655 . ?
O2 K1 O7 81.30(12) 8_655 . ?
O2 K1 O7 75.72(11) 3_546 6_557 ?
O2 K1 O7 105.83(11) 8_655 6_557 ?
O2 K1 O8 78.43(12) 8_655 6_557 ?
O3 K1 Cu1 93.35(8) 8 . ?
O3 K1 C1 77.81(11) 8 8_655 ?
O3 K1 C7 168.46(13) 8 6_557 ?
O3 K1 O5 61.72(10) 8 . ?
O5 K1 Cu1 32.23(7) . . ?
O5 K1 C1 113.99(11) . 8_655 ?
O7 K1 Cu1 94.34(8) 6_557 . ?
O7 K1 Cu1 43.18(8) . . ?
O7 K1 C1 77.96(12) . 8_655 ?
O7 K1 C1 124.29(12) 6_557 8_655 ?
O7 K1 C7 22.98(12) 6_557 6_557 ?
O7 K1 C7 89.99(13) . 6_557 ?
O7 K1 O1W 72.66(11) . . ?
O7 K1 O2 159.47(12) . 3_546 ?
O7 K1 O3 95.68(11) . 8 ?
O7 K1 O3 147.35(11) 6_557 8 ?
O7 K1 O5 117.16(11) 6_557 . ?
O7 K1 O5 58.67(10) . . ?
O7 K1 O7 111.42(13) . 6_557 ?
O8 K1 Cu1 80.83(9) 1_455 . ?
O8 K1 Cu1 80.84(9) 6_557 . ?
O8 K1 C1 150.39(13) 1_455 8_655 ?
O8 K1 C1 94.90(12) 6_557 8_655 ?
O8 K1 C7 22.92(12) 6_557 6_557 ?
O8 K1 C7 88.55(13) 1_455 6_557 ?
O8 K1 O1W 56.26(11) 1_455 . ?
O8 K1 O1W 73.84(12) 6_557 . ?
O8 K1 O2 76.67(12) 1_455 3_546 ?
O8 K1 O2 104.59(12) 6_557 3_546 ?
O8 K1 O2 154.75(13) 1_455 8_655 ?
O8 K1 O3 167.02(12) 6_557 8 ?
O8 K1 O3 79.95(12) 1_455 8 ?
O8 K1 O5 113.06(11) 6_557 . ?
O8 K1 O5 70.91(11) 1_455 . ?
O8 K1 O7 70.08(11) 1_455 6_557 ?
O8 K1 O7 45.35(10) 6_557 6_557 ?
O8 K1 O7 72.13(11) 6_557 . ?
O8 K1 O7 123.75(12) 1_455 . ?
O8 K1 O8 110.27(13) 1_455 6_557 ?
C2 C1 K1 87.0(3) . 8_665 ?
O1 C1 K1 138.2(4) . 8_665 ?
O1 C1 C2 119.3(4) . . ?
O2 C1 K1 44.4(3) . 8_665 ?
O2 C1 C2 117.6(5) . . ?
O2 C1 O1 123.2(5) . . ?
N1 C2 C1 114.6(4) . . ?
O3 C3 C4 110.3(5) . . ?
O4 C3 C4 124.9(5) . . ?
O4 C3 O3 124.8(5) . . ?
N1 C4 C3 115.7(5) . . ?
O5 C5 C6 118.9(5) . . ?
O6 C5 C6 117.7(5) . . ?
O6 C5 O5 123.4(5) . . ?
N2 C6 C5 112.8(4) . . ?
C8 C7 K1 159.4(4) . 6_657 ?
O7 C7 K1 70.4(3) . 6_657 ?
O7 C7 C8 118.6(5) . . ?
O7 C7 O8 126.5(5) . . ?
O8 C7 K1 58.7(3) . 6_657 ?
O8 C7 C8 114.9(5) . . ?
N2 C8 C7 114.4(4) . . ?
N1 C9 C10 110.1(4) . . ?
N2 C10 C9 111.7(4) . . ?
C2 N1 Cu1 105.0(3) . . ?
C4 N1 Cu1 109.8(3) . . ?
C4 N1 C2 111.7(4) . . ?
C4 N1 C9 115.0(4) . . ?
C9 N1 Cu1 100.3(3) . . ?
C9 N1 C2 113.9(4) . . ?
C6 N2 Cu1 106.6(3) . . ?
C6 N2 C10 112.2(4) . . ?
C8 N2 Cu1 108.9(3) . . ?
C8 N2 C6 110.8(4) . . ?
C8 N2 C10 110.2(4) . . ?
C10 N2 Cu1 108.0(3) . . ?
Cu1 O1W K1 91.66(15) . . ?
C1 O1 Cu1 121.4(3) . . ?
K1 O2 K1 89.75(11) 8_665 3_556 ?
C1 O2 K1 115.1(3) . 3_556 ?
C1 O2 K1 117.0(3) . 8_665 ?
C3 O3 K1 113.3(3) . 8_565 ?
Cu1 O5 K1 85.53(13) . . ?
C5 O5 Cu1 114.5(3) . . ?
C5 O5 K1 114.6(3) . . ?
K1 O7 K1 85.52(10) . 6_657 ?
C7 O7 K1 170.2(4) . . ?
C7 O7 K1 86.6(3) . 6_657 ?
K1 O8 K1 93.35(12) 1_655 6_657 ?
C7 O8 K1 165.8(4) . 1_655 ?
C7 O8 K1 98.4(3) . 6_657 ?

_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_a
_database_code_depnum_ccdc_archive 'CCDC 1572626'
loop_
_audit_author_name
_audit_author_address
'yuchen yang'
;Northwest Agriculture and Forest University
China
;
_audit_update_record             
;
2019-05-14 deposited with the CCDC.	2019-08-05 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H98.67 Cl2 Cu4 N8 Na10 O61.33, 3.67(H2 O)'
_chemical_formula_sum            'C44 H106 Cl2 Cu4 N8 Na10 O65'
_chemical_formula_weight         2342.32
_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                   12.9325(11)
_cell_length_b                   13.1643(12)
_cell_length_c                   15.1474(14)
_cell_angle_alpha                75.231(8)
_cell_angle_beta                 65.229(9)
_cell_angle_gamma                77.057(8)
_cell_volume                     2243.9(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.3840
_cell_measurement_theta_min      3.5400
_shelx_estimated_absorpt_T_max   0.893
_shelx_estimated_absorpt_T_min   0.801
_exptl_absorpt_coefficient_mu    1.162
_exptl_absorpt_correction_T_max  0.8927
_exptl_absorpt_correction_T_min  0.8009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.1700
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18622
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_min         2.858
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_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                5416
_reflns_number_total             9576
_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       
'CrysAlisPro, Agilent Technologies,Version 1.171.36.24'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.36.24'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.053
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.175
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     617
_refine_ls_number_reflns         9576
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.1413
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.071
_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)+(0.1102P)²+3.4578P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2102
_refine_ls_wR_factor_ref         0.2655
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 Na2-O5W = Na2-O6W
 2.5 with sigma of 0.01
 Na2-O6W = Na2-O5W
 2.2 with sigma of 0.01
 Na1-O3W = Na1-O4W
 2.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1W \\sim O2W: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O6W \\sim O5W: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
O10W \\sim O15W \\sim O13W \\sim O14W \\sim O18W: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02
O4W \\sim O3W: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
O9 \\sim O10 \\sim O4 \\sim O3 \\sim O2 \\sim O1 \\sim O7 \\sim O8 \\sim O6
\\sim O5 \\sim O17 \\sim O18 \\sim O14 \\sim O13 \\sim O19 \\sim O12 \\sim O11
\\sim O20 \\sim O16 \\sim O15 \\sim O21 \\sim O8W \\sim O10W \\sim O12W \\sim
O4W \\sim O9W \\sim O1W \\sim O15W \\sim O0AA \\sim O37 \\sim O13W \\sim O17W
\\sim O14W \\sim O2W \\sim O18W \\sim O6W \\sim O5W \\sim O7W \\sim O3W \\sim
O24 \\sim O16W: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(O1W) \\sim Ueq, Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5W) \\sim Ueq, Uanis(O6W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O5W) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O6W) \\sim Ueq, Uanis(O5W) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10W) \\sim Ueq, Uanis(O15W) \\sim Ueq, Uanis(O13W) \\sim Ueq,
Uanis(O14W) \\sim Ueq, Uanis(O18W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O3W) \\sim Ueq, Uanis(O4W) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O7W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C22) = Uanis(C21)
Uanis(O5W) = Uanis(O6W)
Uanis(O24) = Uanis(O5W)
Uanis(O20) = Uanis(N4)
Uanis(C14) = Uanis(C15)
4. Rigid body (RIGU) restrains
 O1W, O2W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O6W, O5W
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4W, O3W
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, O10, O4, O3, O2, O1, O7, O8, O6, O5, O17, O18, O14, O13, O19, O12, O11,
 O20, O16, O15, O21, O8W, O10W, O12W, O4W, O9W, O1W, O15W, O0AA, O37, O13W,
 O17W, O14W, O2W, O18W, O6W, O5W, O7W, O3W, O24, O16W
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Others
 Sof(O5W)=Sof(H5WA)=Sof(H5WB)=1-FVAR(1)
 Sof(O6W)=Sof(H6WA)=Sof(H6WB)=FVAR(1)
 Fixed Sof: O10W(0.75) H10A(0.75) H10B(0.75) O4W(0.5) H4WA(0.5) H4WB(0.5)
 O1W(0.5) H1WA(0.5) H1WB(0.5) O15W(0.5) H15A(0.5) H15B(0.5) O0AA(0.5) H0AA(0.5)
 H0AB(0.5) O37(0.5) H37A(0.5) H37B(0.5) O13W(0.5) H13A(0.5) H13B(0.5) O17W(0.5)
 H17C(0.5) H17D(0.5) O14W(0.33333) H14A(0.33333) H14B(0.33333) O2W(0.5)
 H2WA(0.5) H2WB(0.5) O18W(0.33333) H18A(0.33333) H18B(0.33333) O3W(0.25)
 H3WA(0.25) H3WB(0.25) O24(0.5) H24A(0.5) H24B(0.5) O16W(0.33333) H16A(0.33333)
 H16B(0.33333)
 Fixed U11: O19(0.021833) O21(0.03235) O12W(0.03235) O9W(0.03235)
 Fixed U12: O19(0.010258) O21(-0.007882) O12W(-0.007882) O9W(-0.007882)
 Fixed U13: O19(-0.001334) O21(0.016235) O12W(0.016235) O9W(0.016235)
 Fixed U22: O19(0.021192) O21(0.056154) O12W(0.056154) O9W(0.056154)
 Fixed U23: O19(-0.000708) O21(-0.016355) O12W(-0.016355) O9W(-0.016355)
 Fixed U33: O19(0.0165) O21(0.06284) O12W(0.06284) O9W(0.06284)
 Fixed X: O9W(0.31914) O0AA(1.185381)
 Fixed Y: O9W(0.53992) O0AA(0.72385)
 Fixed Z: O9W(0.261001) O0AA(0.284579)
6.a Riding coordinates:
 O8(H8), O14(H14), O8W(H8WA,H8WB), O10W(H10A,H10B), O12W(H12A,H12B), O4W(H4WA,
 H4WB), O9W(H9WA,H9WB), O1W(H1WA,H1WB), O15W(H15A,H15B), O0AA(H0AA,H0AB),
 O37(H37A,H37B), O13W(H13A,H13B), O17W(H17C,H17D), O14W(H14A,H14B), O2W(H2WA,
 H2WB), O18W(H18A,H18B), O6W(H6WA,H6WB), O5W(H5WA,H5WB), O7W(H7WA,H7WB),
 O3W(H3WA,H3WB), O24(H24A,H24B), O16W(H16A,H16B)
6.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C10(H10C,H10D), C11(H11A,H11B), C4(H4A,H4B), C2(H2A,H2B), C8(H8A,
 H8B), C6(H6A,H6B), C20(H20A,H20B), C19(H19A,H19B), C15(H15C,H15D), C13(H13C,
 H13D), C17(H17A,H17B), C21(H21A,H21B), C22(H22A,H22B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.68427(7) 0.90242(7) 0.36124(6) 0.0165(2) Uani 1 1 d . . . . .
Cu2 Cu 0.86880(7) 0.58361(7) 0.16694(6) 0.0184(2) Uani 1 1 d . . . . .
Cl1 Cl 0.73193(15) 0.76127(14) 0.23813(13) 0.0231(4) Uani 1 1 d . . . . .
Na5 Na 0.4825(3) 0.4640(3) 0.1322(2) 0.0284(7) Uani 1 1 d . . . . .
Na1 Na 0.7717(3) 0.9240(3) 0.5287(3) 0.0354(8) Uani 1 1 d D . . . .
Na2 Na 1.0897(3) 0.4196(3) 0.2006(2) 0.0336(8) Uani 1 1 d D . . . .
Na4 Na 0.4744(4) 0.9928(4) 0.2592(3) 0.0584(13) Uani 1 1 d . . . . .
Na3 Na 0.7096(3) 0.6613(2) 0.0171(2) 0.0301(7) Uani 1 1 d . . . . .
O9 O 0.6916(4) 0.8074(4) 0.4801(3) 0.0179(10) Uani 1 1 d . U . . .
O10 O 0.8679(4) 0.5043(4) 0.2924(3) 0.0192(11) Uani 1 1 d . U . . .
O4 O 0.5952(5) 0.7007(4) 0.7932(4) 0.0279(13) Uani 1 1 d . U . . .
O3 O 0.6292(5) 0.8502(4) 0.6827(4) 0.0262(12) Uani 1 1 d . U . . .
O2 O 0.3461(4) 0.9303(4) 0.5254(4) 0.0249(12) Uani 1 1 d . U . . .
O1 O 0.5178(4) 0.9092(4) 0.4054(3) 0.0185(11) Uani 1 1 d . U . . .
O7 O 0.6447(6) 0.3115(5) 0.5371(5) 0.0457(17) Uani 1 1 d . U . . .
O8 O 0.8043(6) 0.2319(5) 0.5607(5) 0.0451(17) Uani 1 1 d . U . . .
H8 H 0.848019 0.277490 0.547421 0.068 Uiso 1 1 d R . . . .
O6 O 0.6138(5) 0.4151(5) 0.2253(5) 0.0408(16) Uani 1 1 d . U . . .
O5 O 0.7316(4) 0.5353(4) 0.1754(4) 0.0217(11) Uani 1 1 d . U . . .
O17 O 1.3862(4) 0.5791(5) 0.0243(4) 0.0301(13) Uani 1 1 d . U . . .
O18 O 1.2473(5) 0.4810(4) 0.0639(4) 0.0312(13) Uani 1 1 d . U . . .
O14 O 1.1797(6) 1.0560(5) 0.2114(5) 0.0479(18) Uani 1 1 d . U . . .
H14 H 1.226219 1.085252 0.157581 0.072 Uiso 1 1 d R . . . .
O13 O 1.0952(5) 1.0886(5) 0.1032(4) 0.0331(14) Uani 1 1 d . U . . .
O19 O 0.8408(4) 0.9106(4) 0.3355(4) 0.023 Uani 1 1 d . U . . .
O12 O 0.7290(5) 1.1594(5) 0.1410(4) 0.0392(15) Uani 1 1 d . U . . .
O11 O 0.6710(4) 1.0195(4) 0.2553(3) 0.0191(11) Uani 1 1 d . U . . .
O20 O 1.0181(4) 0.6049(4) 0.1529(3) 0.0168(8) Uani 1 1 d . U . . .
O16 O 1.0082(5) 0.6441(5) -0.1299(4) 0.0321(14) Uani 1 1 d . U . . .
O15 O 0.8930(4) 0.6385(4) 0.0286(4) 0.0237(12) Uani 1 1 d . U . . .
O21 O 0.5104(6) 0.6687(6) 0.0944(5) 0.060 Uani 1 1 d . U . . .
O8W O 0.7009(5) 0.8474(5) 0.0378(4) 0.0390(15) Uani 1 1 d . U . . .
H8WA H 0.760577 0.877709 -0.010531 0.059 Uiso 1 1 d R . . . .
H8WB H 0.710907 0.847469 0.093059 0.059 Uiso 1 1 d R . . . .
O10W O 0.5355(7) 0.8992(7) 0.0015(6) 0.042(2) Uani 0.75 1 d . U P A 3
H10A H 0.569039 0.834056 0.005444 0.063 Uiso 0.75 1 d R . P A 3
H10B H 0.569479 0.908756 0.034934 0.063 Uiso 0.75 1 d R . P A 3
O12W O 0.4764(6) 0.7625(6) 0.2656(6) 0.060 Uani 1 1 d . U . . .
H12A H 0.457892 0.750355 0.212813 0.090 Uiso 1 1 d R . . . .
H12B H 0.415552 0.730335 0.324403 0.090 Uiso 1 1 d R . . . .
O4W O 0.9414(10) 0.7822(10) 0.4971(10) 0.045(3) Uani 0.5 1 d D U P B 1
H4WA H 0.935639 0.747987 0.560981 0.068 Uiso 0.5 1 d R . P B 1
H4WB H 0.954339 0.720837 0.448861 0.068 Uiso 0.5 1 d R . P B 1
O9W O 0.319140 0.539920 0.261001 0.060 Uani 1 1 d . U . C 3
H9WA H 0.246110 0.518990 0.272880 0.090 Uiso 1 1 d R . . C 3
H9WB H 0.305800 0.602070 0.247250 0.090 Uiso 1 1 d R . . C 3
O1W O 0.7321(11) 1.0360(10) 0.6514(9) 0.040(3) Uani 0.5 1 d . U P B -1
H1WA H 0.794100 0.998398 0.661843 0.060 Uiso 0.5 1 d R . P B -1
H1WB H 0.708500 1.093518 0.677893 0.060 Uiso 0.5 1 d R . P B -1
O15W O 0.5551(9) 1.1445(10) 0.0976(8) 0.034(3) Uani 0.5 1 d . U P D 2
H15A H 0.614702 1.169241 0.097926 0.051 Uiso 0.5 1 d R . P D 2
H15B H 0.586432 1.117031 0.041636 0.051 Uiso 0.5 1 d R . P D 2
O0AA O 1.185381 0.723850 0.284579 0.052(3) Uani 0.5 1 d . U P E 1
H0AA H 1.121350 0.761130 0.288740 0.078 Uiso 0.5 1 d R . P E 1
H0AB H 1.141270 0.673550 0.327250 0.078 Uiso 0.5 1 d R . P E 1
O37 O 0.9815(12) 0.6281(13) 0.3716(9) 0.059(4) Uani 0.5 1 d . U P F 2
H37A H 0.947341 0.572975 0.395297 0.089 Uiso 0.5 1 d R . P F 2
H37B H 1.019661 0.609075 0.314227 0.089 Uiso 0.5 1 d R . P F 2
O13W O 0.4170(13) 0.9347(12) 0.1622(11) 0.062(3) Uani 0.5 1 d . U P D 1
H13A H 0.344647 0.906745 0.212587 0.093 Uiso 0.5 1 d R . P D 1
H13B H 0.388777 0.946805 0.125257 0.093 Uiso 0.5 1 d R . P D 1
O17W O 1.2518(12) 0.7740(12) 0.2283(10) 0.053(3) Uani 0.5 1 d . U P G 2
H17C H 1.228049 0.822433 0.264841 0.079 Uiso 0.5 1 d R . P G 2
H17D H 1.309519 0.797403 0.176691 0.079 Uiso 0.5 1 d R . P G 2
O14W O 0.5762(15) 1.0460(16) 0.0963(13) 0.039(4) Uani 0.3333 1 d . U P D 1
H14A H 0.576572 1.131633 0.068080 0.058 Uiso 0.3333 1 d R . P D 1
H14B H 0.671882 1.028043 0.064800 0.058 Uiso 0.3333 1 d R . P D 1
O2W O 0.8379(13) 1.0169(11) 0.5898(11) 0.055(3) Uani 0.5 1 d . U P B 1
H2WA H 0.879161 0.973443 0.626582 0.082 Uiso 0.5 1 d R . P B 1
H2WB H 0.891871 1.061273 0.544762 0.082 Uiso 0.5 1 d R . P B 1
O18W O 0.4245(18) 0.9123(16) 0.0705(15) 0.050(3) Uani 0.3333 1 d . U P H 2
H18A H 0.382415 0.950775 0.123656 0.074 Uiso 0.3333 1 d R . P H 2
H18B H 0.375555 0.881445 0.064536 0.074 Uiso 0.3333 1 d R . P H 2
N1 N 0.6002(5) 0.7518(5) 0.5430(4) 0.0163(12) Uani 1 1 d . . . . .
N2 N 0.7757(5) 0.4481(5) 0.3566(4) 0.0185(13) Uani 1 1 d . . . . .
N3 N 0.9042(5) 0.9788(4) 0.2501(4) 0.0150(12) Uani 1 1 d . . . . .
N4 N 1.0840(5) 0.6730(5) 0.0678(4) 0.0168(8) Uani 1 1 d . . . . .
C9 C 0.5891(6) 0.6717(5) 0.4932(5) 0.0151(14) Uani 1 1 d . . . . .
H9A H 0.573658 0.709511 0.433626 0.018 Uiso 1 1 calc R . . . .
H9B H 0.522147 0.634630 0.538722 0.018 Uiso 1 1 calc R . . . .
C10 C 0.6946(7) 0.5899(6) 0.4631(6) 0.0229(17) Uani 1 1 d . . . . .
H10C H 0.706959 0.545406 0.522144 0.027 Uiso 1 1 calc R . . . .
H10D H 0.763732 0.625029 0.420341 0.027 Uiso 1 1 calc R . . . .
C11 C 0.6713(6) 0.5221(5) 0.4065(5) 0.0186(15) Uani 1 1 d . . . . .
H11A H 0.609069 0.479839 0.453091 0.022 Uiso 1 1 calc R . . . .
H11B H 0.644421 0.569378 0.355888 0.022 Uiso 1 1 calc R . . . .
C4 C 0.6253(7) 0.6930(6) 0.6323(5) 0.0203(16) Uani 1 1 d . . . . .
H4A H 0.704952 0.656022 0.608742 0.024 Uiso 1 1 calc R . . . .
H4B H 0.573683 0.637694 0.666687 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6137(7) 0.7559(6) 0.7081(5) 0.0227(16) Uani 1 1 d . U . . .
C2 C 0.4902(6) 0.8250(5) 0.5757(5) 0.0171(15) Uani 1 1 d . . . . .
H2A H 0.499198 0.873758 0.611408 0.020 Uiso 1 1 calc R . . . .
H2B H 0.429279 0.782062 0.623852 0.020 Uiso 1 1 calc R . . . .
C1 C 0.4479(6) 0.8921(6) 0.4959(5) 0.0185(15) Uani 1 1 d . . . . .
C8 C 0.8258(7) 0.3738(6) 0.4272(6) 0.0312(19) Uani 1 1 d . . . . .
H8A H 0.854024 0.417348 0.454845 0.037 Uiso 1 1 calc R . . . .
H8B H 0.893661 0.328875 0.388201 0.037 Uiso 1 1 calc R . . . .
C7 C 0.7475(8) 0.2994(6) 0.5151(6) 0.0306(19) Uani 1 1 d . . . . .
C6 C 0.7451(7) 0.3865(6) 0.3022(6) 0.0283(19) Uani 1 1 d . . . . .
H6A H 0.691582 0.337131 0.351537 0.034 Uiso 1 1 calc R . . . .
H6B H 0.815824 0.343065 0.264924 0.034 Uiso 1 1 calc R . . . .
C5 C 0.6906(6) 0.4516(6) 0.2308(5) 0.0217(16) Uani 1 1 d . . . . .
C20 C 0.9349(6) 0.9344(5) 0.1585(5) 0.0149(14) Uani 1 1 d . . . . .
H20A H 0.975148 0.985499 0.099609 0.018 Uiso 1 1 calc R . . . .
H20B H 0.863330 0.926170 0.153537 0.018 Uiso 1 1 calc R . . . .
C19 C 1.2006(6) 0.6692(6) 0.0688(5) 0.0177(15) Uani 1 1 d . . . . .
H19A H 1.189783 0.682998 0.133652 0.021 Uiso 1 1 calc R . . . .
H19B H 1.238367 0.727757 0.017582 0.021 Uiso 1 1 calc R . . . .
C18 C 1.2828(6) 0.5652(6) 0.0511(5) 0.0195(16) Uani 1 1 d . . . . .
C15 C 1.0083(6) 0.9876(6) 0.2690(5) 0.0247(12) Uani 1 1 d . . . . .
H15C H 1.045102 0.914918 0.285730 0.030 Uiso 1 1 calc R . . . .
H15D H 0.980505 1.020926 0.327980 0.030 Uiso 1 1 calc R . . . .
C14 C 1.1011(6) 1.0498(6) 0.1854(6) 0.0247(12) Uani 1 1 d . . . . .
C13 C 0.8379(6) 1.0891(5) 0.2394(5) 0.0197(16) Uani 1 1 d . . . . .
H13C H 0.889865 1.138259 0.187700 0.024 Uiso 1 1 calc R . . . .
H13D H 0.808008 1.115100 0.302513 0.024 Uiso 1 1 calc R . . . .
C12 C 0.7375(6) 1.0870(6) 0.2112(5) 0.0187(15) Uani 1 1 d . . . . .
C17 C 1.0983(6) 0.6417(6) -0.0263(5) 0.0175(15) Uani 1 1 d . . . . .
H17A H 1.141771 0.569543 -0.028415 0.021 Uiso 1 1 calc R . . . .
H17B H 1.146269 0.690245 -0.082768 0.021 Uiso 1 1 calc R . . . .
C16 C 0.9903(6) 0.6418(5) -0.0421(5) 0.0169(15) Uani 1 1 d . . . . .
O6W O 1.0759(17) 0.2512(8) 0.3027(12) 0.059(2) Uani 0.383(10) 1 d D U P I 1
H6WA H 1.024972 0.195972 0.333650 0.089 Uiso 0.383(10) 1 d R . P I 1
H6WB H 1.092052 0.250272 0.358230 0.089 Uiso 0.383(10) 1 d R . P I 1
O5W O 1.1134(12) 0.4064(11) 0.3490(7) 0.059(2) Uani 0.617(10) 1 d D U P I 2
H5WA H 1.075957 0.348154 0.410760 0.089 Uiso 0.617(10) 1 d R . P I 2
H5WB H 1.071687 0.470894 0.385120 0.089 Uiso 0.617(10) 1 d R . P I 2
O7W O 1.2339(8) 0.2591(6) 0.1581(6) 0.076(3) Uani 1 1 d . U . J 2
H7WA H 1.262076 0.308479 0.105568 0.114 Uiso 1 1 d R . . J 2
H7WB H 1.274886 0.252159 0.188808 0.114 Uiso 1 1 d R . . J 2
C21 C 1.0110(6) 0.8278(5) 0.1579(5) 0.0146(10) Uani 1 1 d . . . . .
H21A H 1.086946 0.836268 0.154207 0.018 Uiso 1 1 calc R . . . .
H21B H 0.975110 0.777435 0.219272 0.018 Uiso 1 1 calc R . . . .
C22 C 1.0248(6) 0.7864(5) 0.0685(5) 0.0146(10) Uani 1 1 d . . . . .
H22A H 1.069987 0.832521 0.007858 0.018 Uiso 1 1 calc R . . . .
H22B H 0.947981 0.790180 0.067459 0.018 Uiso 1 1 calc R . . . .
O3W O 0.9600(15) 0.824(3) 0.525(2) 0.059(6) Uani 0.25 1 d D U P B 2
H3WA H 0.981903 0.877565 0.544813 0.088 Uiso 0.25 1 d R . P B 2
H3WB H 0.961603 0.759715 0.562813 0.088 Uiso 0.25 1 d R . P B 2
O24 O 1.1032(14) 0.4317(14) 0.3864(13) 0.059(2) Uani 0.5 1 d . U P I 1
H24A H 1.085352 0.369385 0.433737 0.089 Uiso 0.5 1 d R . P I 1
H24B H 1.046412 0.483235 0.418747 0.089 Uiso 0.5 1 d R . P I 1
O16W O 0.9604(18) 0.5591(19) 0.4896(14) 0.056(4) Uani 0.3333 1 d . U P K 1
H16A H 0.995524 0.559608 0.527442 0.084 Uiso 0.3333 1 d R . P K 1
H16B H 0.925544 0.502967 0.516512 0.084 Uiso 0.3333 1 d R . P K 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.7568(19) . ?
Cu1 O9 1.938(5) . ?
Cu1 O1 1.957(5) . ?
Cu1 O19 1.917(5) . ?
Cu1 O11 1.958(5) . ?
Cu2 Cl1 2.7564(19) . ?
Cu2 O10 1.918(5) . ?
Cu2 O5 1.960(5) . ?
Cu2 O20 1.929(5) . ?
Cu2 O15 1.947(5) . ?
Na5 Na5 3.727(6) 2_665 ?
Na5 Na3 3.903(5) . ?
Na5 O4 2.400(6) 2_666 ?
Na5 O6 2.518(7) . ?
Na5 O17 2.389(6) 2_765 ?
Na5 O17 2.472(6) 1_455 ?
Na5 O21 2.682(8) . ?
Na5 O9W 2.421(3) . ?
Na1 Na4 3.649(5) 2_676 ?
Na1 O9 2.430(6) . ?
Na1 O3 2.414(6) . ?
Na1 O2 2.368(6) 2_676 ?
Na1 O19 2.719(6) . ?
Na1 O4W 2.504(8) . ?
Na1 O1W 2.480(12) . ?
Na1 O2W 2.190(14) . ?
Na1 O3W 2.481(10) . ?
Na2 Na3 3.482(5) 2_765 ?
Na2 O10 2.724(6) . ?
Na2 O18 2.333(7) . ?
Na2 O20 2.445(6) . ?
Na2 O16 2.350(6) 2_765 ?
Na2 O6W 2.353(7) . ?
Na2 O5W 2.352(6) . ?
Na2 O7W 2.505(10) . ?
Na2 O24 2.937(17) . ?
Na4 O3 2.354(6) 2_676 ?
Na4 O1 2.439(6) . ?
Na4 O11 2.618(7) . ?
Na4 O12W 3.003(9) . ?
Na4 O15W 2.715(14) . ?
Na4 O13W 2.245(14) . ?
Na4 O14W 2.264(19) . ?
Na3 O5 2.630(6) . ?
Na3 O18 2.336(6) 2_765 ?
Na3 O15 2.396(6) . ?
Na3 O21 2.332(7) . ?
Na3 O8W 2.520(7) . ?
Na3 O7W 2.445(9) 2_765 ?
O9 N1 1.389(7) . ?
O10 N2 1.404(7) . ?
O4 C3 1.261(9) . ?
O3 C3 1.238(9) . ?
O2 C1 1.229(8) . ?
O1 C1 1.281(8) . ?
O7 C7 1.210(10) . ?
O8 C7 1.275(10) . ?
O6 C5 1.235(9) . ?
O5 C5 1.272(9) . ?
O17 C18 1.266(9) . ?
O18 C18 1.233(9) . ?
O14 C14 1.259(9) . ?
O13 C14 1.248(9) . ?
O19 N3 1.414(7) . ?
O12 C12 1.259(9) . ?
O11 C12 1.238(9) . ?
O20 N4 1.423(7) . ?
O16 C16 1.243(8) . ?
O15 C16 1.266(8) . ?
O1W O2W 1.305(18) . ?
N1 C9 1.506(8) . ?
N1 C4 1.501(9) . ?
N1 C2 1.496(8) . ?
N2 C11 1.508(8) . ?
N2 C8 1.511(10) . ?
N2 C6 1.500(9) . ?
N3 C20 1.508(8) . ?
N3 C15 1.523(9) . ?
N3 C13 1.519(9) . ?
N4 C19 1.505(9) . ?
N4 C17 1.509(8) . ?
N4 C22 1.518(9) . ?
C9 C10 1.517(9) . ?
C10 C11 1.532(9) . ?
C4 C3 1.521(10) . ?
C2 C1 1.529(10) . ?
C8 C7 1.552(11) . ?
C6 C5 1.516(12) . ?
C20 C21 1.523(9) . ?
C19 C18 1.541(9) . ?
C15 C14 1.533(10) . ?
C13 C12 1.534(11) . ?
C17 C16 1.513(10) . ?
C21 C22 1.514(9) . ?
O24 O16W 1.73(2) 2_766 ?
O16W O16W 1.70(5) 2_766 ?

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
O9 Cu1 Cl1 101.36(15) . . ?
O9 Cu1 O1 94.2(2) . . ?
O9 Cu1 O11 169.2(2) . . ?
O1 Cu1 Cl1 93.57(15) . . ?
O1 Cu1 O11 85.3(2) . . ?
O19 Cu1 Cl1 96.56(15) . . ?
O19 Cu1 O9 82.6(2) . . ?
O19 Cu1 O1 169.8(2) . . ?
O19 Cu1 O11 96.0(2) . . ?
O11 Cu1 Cl1 89.41(15) . . ?
O10 Cu2 Cl1 95.78(14) . . ?
O10 Cu2 O5 96.3(2) . . ?
O10 Cu2 O20 81.3(2) . . ?
O10 Cu2 O15 167.7(2) . . ?
O5 Cu2 Cl1 88.73(15) . . ?
O20 Cu2 Cl1 102.07(14) . . ?
O20 Cu2 O5 169.1(2) . . ?
O20 Cu2 O15 95.0(2) . . ?
O15 Cu2 Cl1 96.42(16) . . ?
O15 Cu2 O5 85.2(2) . . ?
Cu2 Cl1 Cu1 146.67(8) . . ?
Na5 Na5 Na3 76.76(11) 2_665 . ?
O4 Na5 Na5 110.15(19) 2_666 2_665 ?
O4 Na5 Na3 158.68(18) 2_666 . ?
O4 Na5 O6 91.4(2) 2_666 . ?
O4 Na5 O17 111.5(2) 2_666 1_455 ?
O4 Na5 O21 162.2(2) 2_666 . ?
O4 Na5 O9W 86.57(16) 2_666 . ?
O6 Na5 Na5 136.3(2) . 2_665 ?
O6 Na5 Na3 71.39(17) . . ?
O6 Na5 O21 90.8(2) . . ?
O17 Na5 Na5 39.15(13) 1_455 2_665 ?
O17 Na5 Na5 40.78(14) 2_765 2_665 ?
O17 Na5 Na3 86.77(17) 1_455 . ?
O17 Na5 Na3 72.61(16) 2_765 . ?
O17 Na5 O4 99.1(2) 2_765 2_666 ?
O17 Na5 O6 100.1(2) 2_765 . ?
O17 Na5 O6 156.8(2) 1_455 . ?
O17 Na5 O17 79.9(2) 2_765 1_455 ?
O17 Na5 O21 66.4(2) 1_455 . ?
O17 Na5 O21 98.0(2) 2_765 . ?
O17 Na5 O9W 162.94(19) 2_765 . ?
O21 Na5 Na5 79.9(2) . 2_665 ?
O21 Na5 Na3 35.77(15) . . ?
O9W Na5 Na3 107.17(11) . . ?
O9W Na5 O6 95.81(17) . . ?
O9W Na5 O21 75.59(16) . . ?
O9 Na1 Na4 101.62(17) . 2_676 ?
O9 Na1 O19 58.94(17) . . ?
O9 Na1 O4W 83.5(4) . . ?
O9 Na1 O1W 144.8(3) . . ?
O9 Na1 O3W 103.7(9) . . ?
O3 Na1 Na4 39.46(15) . 2_676 ?
O3 Na1 O9 76.52(18) . . ?
O3 Na1 O19 135.4(2) . . ?
O3 Na1 O4W 104.7(4) . . ?
O3 Na1 O1W 72.2(3) . . ?
O3 Na1 O3W 106.2(8) . . ?
O2 Na1 Na4 69.96(16) 2_676 2_676 ?
O2 Na1 O9 89.0(2) 2_676 . ?
O2 Na1 O3 99.5(2) 2_676 . ?
O2 Na1 O19 78.25(18) 2_676 . ?
O2 Na1 O4W 152.2(4) 2_676 . ?
O2 Na1 O1W 80.7(3) 2_676 . ?
O2 Na1 O3W 153.3(8) 2_676 . ?
O19 Na1 Na4 143.23(17) . 2_676 ?
O4W Na1 Na4 137.8(3) . 2_676 ?
O4W Na1 O19 74.9(3) . . ?
O1W Na1 Na4 43.2(3) . 2_676 ?
O1W Na1 O19 147.7(3) . . ?
O1W Na1 O4W 119.7(5) . . ?
O2W Na1 Na4 74.7(4) . 2_676 ?
O2W Na1 O9 173.2(4) . . ?
O2W Na1 O3 97.4(4) . . ?
O2W Na1 O2 95.0(4) . 2_676 ?
O2W Na1 O19 127.3(4) . . ?
O2W Na1 O4W 95.4(5) . . ?
O2W Na1 O1W 31.7(4) . . ?
O3W Na1 O19 88.2(8) . . ?
O10 Na2 Na3 144.50(16) . 2_765 ?
O10 Na2 O24 82.0(3) . . ?
O18 Na2 Na3 41.80(15) . 2_765 ?
O18 Na2 O10 134.6(2) . . ?
O18 Na2 O20 77.07(19) . . ?
O18 Na2 O16 103.1(2) . 2_765 ?
O18 Na2 O6W 128.8(5) . . ?
O18 Na2 O5W 111.3(4) . . ?
O18 Na2 O7W 74.0(2) . . ?
O18 Na2 O24 111.4(4) . . ?
O20 Na2 Na3 105.95(16) . 2_765 ?
O20 Na2 O10 57.67(17) . . ?
O20 Na2 O7W 149.6(3) . . ?
O20 Na2 O24 99.4(4) . . ?
O16 Na2 Na3 71.94(16) 2_765 2_765 ?
O16 Na2 O10 77.56(19) 2_765 . ?
O16 Na2 O20 93.3(2) 2_765 . ?
O16 Na2 O6W 83.5(5) 2_765 . ?
O16 Na2 O5W 143.1(4) 2_765 . ?
O16 Na2 O7W 84.5(2) 2_765 . ?
O16 Na2 O24 145.1(4) 2_765 . ?
O6W Na2 Na3 97.5(5) . 2_765 ?
O6W Na2 O10 96.6(5) . . ?
O6W Na2 O20 154.0(5) . . ?
O6W Na2 O24 71.0(6) . . ?
O5W Na2 O10 87.3(4) . . ?
O5W Na2 O20 106.8(4) . . ?
O5W Na2 O7W 92.3(4) . . ?
O7W Na2 O10 149.0(3) . . ?
O24 Na2 Na3 133.4(3) . 2_765 ?
O3 Na4 Na1 40.68(16) 2_676 2_676 ?
O3 Na4 O1 96.1(2) 2_676 . ?
O3 Na4 O11 96.0(2) 2_676 . ?
O3 Na4 O12W 147.6(3) 2_676 . ?
O3 Na4 O15W 77.5(3) 2_676 . ?
O1 Na4 Na1 73.27(15) . 2_676 ?
O1 Na4 O11 63.15(18) . . ?
O1 Na4 O12W 78.3(2) . . ?
O1 Na4 O15W 136.9(3) . . ?
O11 Na4 Na1 113.14(16) . 2_676 ?
O11 Na4 O12W 109.1(2) . . ?
O11 Na4 O15W 75.0(3) . . ?
O12W Na4 Na1 108.5(2) . 2_676 ?
O15W Na4 O12W 127.9(3) . . ?
O13W Na4 Na1 110.8(4) . 2_676 ?
O13W Na4 O3 116.9(4) . 2_676 ?
O13W Na4 O1 133.9(5) . . ?
O13W Na4 O11 136.0(4) . . ?
O13W Na4 O12W 56.4(5) . . ?
O13W Na4 O14W 67.5(6) . . ?
O14W Na4 Na1 142.8(5) . 2_676 ?
O14W Na4 O3 104.8(5) . 2_676 ?
O14W Na4 O1 136.5(5) . . ?
O14W Na4 O11 76.8(5) . . ?
O14W Na4 O12W 100.8(5) . . ?
Na2 Na3 Na5 106.02(10) 2_765 . ?
O5 Na3 Na5 69.99(13) . . ?
O5 Na3 Na2 112.34(15) . 2_765 ?
O18 Na3 Na5 64.70(17) 2_765 . ?
O18 Na3 Na2 41.74(17) 2_765 2_765 ?
O18 Na3 O5 92.0(2) 2_765 . ?
O18 Na3 O15 95.4(2) 2_765 . ?
O18 Na3 O8W 158.3(3) 2_765 . ?
O18 Na3 O7W 75.1(3) 2_765 2_765 ?
O15 Na3 Na5 128.29(18) . . ?
O15 Na3 Na2 74.18(15) . 2_765 ?
O15 Na3 O5 63.27(18) . . ?
O15 Na3 O8W 82.9(2) . . ?
O15 Na3 O7W 98.5(3) . 2_765 ?
O21 Na3 Na5 42.2(2) . . ?
O21 Na3 Na2 133.1(2) . 2_765 ?
O21 Na3 O5 90.1(2) . . ?
O21 Na3 O18 100.1(3) . 2_765 ?
O21 Na3 O15 149.6(3) . . ?
O21 Na3 O8W 91.7(3) . . ?
O21 Na3 O7W 110.6(3) . 2_765 ?
O8W Na3 Na5 132.28(18) . . ?
O8W Na3 Na2 118.11(18) . 2_765 ?
O8W Na3 O5 106.3(2) . . ?
O7W Na3 Na5 118.7(2) 2_765 . ?
O7W Na3 O5 157.0(3) 2_765 . ?
O7W Na3 O8W 83.7(3) 2_765 . ?
Cu1 O9 Na1 96.4(2) . . ?
N1 O9 Cu1 119.9(4) . . ?
N1 O9 Na1 125.0(4) . . ?
Cu2 O10 Na2 89.36(18) . . ?
N2 O10 Cu2 119.9(4) . . ?
N2 O10 Na2 126.5(4) . . ?
C3 O4 Na5 130.7(5) . 2_666 ?
Na4 O3 Na1 99.9(2) 2_676 . ?
C3 O3 Na1 124.7(5) . . ?
C3 O3 Na4 134.6(5) . 2_676 ?
C1 O2 Na1 137.5(5) . 2_676 ?
Cu1 O1 Na4 105.3(2) . . ?
C1 O1 Cu1 125.0(5) . . ?
C1 O1 Na4 128.4(5) . . ?
C5 O6 Na5 138.7(6) . . ?
Cu2 O5 Na3 98.2(2) . . ?
C5 O5 Cu2 125.3(5) . . ?
C5 O5 Na3 134.7(5) . . ?
Na5 O17 Na5 100.1(2) 2_765 1_655 ?
C18 O17 Na5 116.7(5) . 2_765 ?
C18 O17 Na5 113.7(5) . 1_655 ?
Na2 O18 Na3 96.5(2) . 2_765 ?
C18 O18 Na2 124.6(5) . . ?
C18 O18 Na3 139.0(5) . 2_765 ?
Cu1 O19 Na1 88.03(18) . . ?
N3 O19 Cu1 119.4(4) . . ?
N3 O19 Na1 128.7(4) . . ?
Cu1 O11 Na4 99.1(2) . . ?
C12 O11 Cu1 125.3(5) . . ?
C12 O11 Na4 135.3(5) . . ?
Cu2 O20 Na2 97.8(2) . . ?
N4 O20 Cu2 119.5(4) . . ?
N4 O20 Na2 122.8(3) . . ?
C16 O16 Na2 131.4(5) . 2_765 ?
Cu2 O15 Na3 106.7(2) . . ?
C16 O15 Cu2 124.9(5) . . ?
C16 O15 Na3 127.2(5) . . ?
Na3 O21 Na5 102.0(3) . . ?
O2W O1W Na1 61.8(8) . . ?
O1W O2W Na1 86.5(9) . . ?
O9 N1 C9 110.3(5) . . ?
O9 N1 C4 108.0(5) . . ?
O9 N1 C2 111.3(5) . . ?
C4 N1 C9 108.0(5) . . ?
C2 N1 C9 110.2(5) . . ?
C2 N1 C4 108.9(5) . . ?
O10 N2 C11 111.0(5) . . ?
O10 N2 C8 101.7(5) . . ?
O10 N2 C6 111.1(5) . . ?
C11 N2 C8 113.4(6) . . ?
C6 N2 C11 109.1(6) . . ?
C6 N2 C8 110.4(6) . . ?
O19 N3 C20 110.7(5) . . ?
O19 N3 C15 104.1(5) . . ?
O19 N3 C13 111.8(5) . . ?
C20 N3 C15 113.5(5) . . ?
C20 N3 C13 108.8(5) . . ?
C13 N3 C15 107.9(6) . . ?
O20 N4 C19 109.8(5) . . ?
O20 N4 C17 111.4(5) . . ?
O20 N4 C22 109.8(5) . . ?
C19 N4 C17 109.2(5) . . ?
C19 N4 C22 108.1(5) . . ?
C17 N4 C22 108.5(5) . . ?
N1 C9 C10 113.8(6) . . ?
C9 C10 C11 106.2(6) . . ?
N2 C11 C10 113.0(6) . . ?
N1 C4 C3 118.2(6) . . ?
O4 C3 C4 113.3(6) . . ?
O3 C3 O4 126.1(7) . . ?
O3 C3 C4 120.5(6) . . ?
N1 C2 C1 117.4(6) . . ?
O2 C1 O1 124.0(7) . . ?
O2 C1 C2 115.6(6) . . ?
O1 C1 C2 120.4(6) . . ?
N2 C8 C7 118.4(7) . . ?
O7 C7 O8 126.9(8) . . ?
O7 C7 C8 121.4(8) . . ?
O8 C7 C8 111.6(8) . . ?
N2 C6 C5 115.9(6) . . ?
O6 C5 O5 124.0(8) . . ?
O6 C5 C6 117.1(7) . . ?
O5 C5 C6 118.7(7) . . ?
N3 C20 C21 112.9(5) . . ?
N4 C19 C18 116.3(6) . . ?
O17 C18 C19 111.4(7) . . ?
O18 C18 O17 126.9(7) . . ?
O18 C18 C19 121.8(7) . . ?
N3 C15 C14 117.5(6) . . ?
O14 C14 C15 111.6(7) . . ?
O13 C14 O14 126.3(7) . . ?
O13 C14 C15 122.1(7) . . ?
N3 C13 C12 110.4(6) . . ?
O12 C12 C13 114.4(7) . . ?
O11 C12 O12 123.8(7) . . ?
O11 C12 C13 121.8(6) . . ?
N4 C17 C16 117.5(5) . . ?
O16 C16 O15 124.8(7) . . ?
O16 C16 C17 113.1(6) . . ?
O15 C16 C17 122.0(6) . . ?
Na3 O7W Na2 89.4(3) 2_765 . ?
C22 C21 C20 107.7(5) . . ?
C21 C22 N4 112.9(5) . . ?
O16W O24 Na2 151.5(11) 2_766 . ?
O16W O16W O24 93.2(17) 2_766 2_766 ?

_olex2_submission_special_instructions 'No special instructions were received'
