# Electronic Supplementary Material (ESI) for Metallomics.
# 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_aaaa
_database_code_depnum_ccdc_archive 'CCDC 1877668'
_audit_update_record             
;
2019-01-27 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;
_audit_creation_date             2019-01-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C14 H10 Cu O4'
_chemical_formula_sum            'C14 H10 Cu O4'
_chemical_formula_weight         305.76
_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'
Cu Cu 0.3201 1.2651 '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      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_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   3.772(3)
_cell_length_b                   13.655(12)
_cell_length_c                   11.517(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.726(14)
_cell_angle_gamma                90.00
_cell_volume                     592.5(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1685
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.365
_cell_measurement_theta_min      2.315
_exptl_absorpt_coefficient_mu    1.849
_exptl_absorpt_correction_T_max  0.717
_exptl_absorpt_correction_T_min  0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             310
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0605
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5037
_diffrn_reflns_theta_full        26.66
_diffrn_reflns_theta_max         26.66
_diffrn_reflns_theta_min         2.31
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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                904
_reflns_number_total             1239
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1239
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0506
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1230
_refine_ls_wR_factor_ref         0.1380
_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) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6)
;
_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_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cu1 Cu 0.5000 0.5000 0.5000 0.0408(3) Uani 1 d . . 2 S T P
O1 O 0.2108(9) 0.5261(2) 0.3631(3) 0.0503(8) Uani 1 d . . 1 . . .
O2 O 0.5063(7) 0.37016(18) 0.4401(2) 0.0431(7) Uani 1 d . . 1 . . .
C1 C 0.1780(10) 0.4513(3) 0.2951(3) 0.0380(9) Uani 1 d . . 1 . . .
C2 C -0.0022(12) 0.4623(3) 0.1878(4) 0.0466(10) Uani 1 d . . 1 . . .
H2 H -0.0882 0.5250 0.1726 0.056 Uiso 1 calc . . 1 R . .
C3 C -0.0743(12) 0.3952(4) 0.1002(3) 0.0525(11) Uani 1 d . . 1 . . .
H3 H -0.1973 0.4200 0.0348 0.063 Uiso 1 calc . . 1 R . .
C4 C 0.0082(13) 0.2973(4) 0.0950(4) 0.0551(12) Uani 1 d . . 1 . . .
H4 H -0.0639 0.2646 0.0271 0.066 Uiso 1 calc . . 1 R . .
C5 C 0.1856(12) 0.2427(3) 0.1793(4) 0.0523(11) Uani 1 d . . 1 . . .
H5 H 0.2139 0.1769 0.1608 0.063 Uiso 1 calc . . 1 R . .
C6 C 0.3287(11) 0.2699(3) 0.2870(3) 0.0442(10) Uani 1 d . . 1 . . .
H6 H 0.4333 0.2193 0.3306 0.053 Uiso 1 calc . . 1 R . .
C7 C 0.3403(10) 0.3618(3) 0.3405(3) 0.0371(8) Uani 1 d . . 1 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.908(3) 3_666 ?
Cu1 O1 1.908(3) . ?
Cu1 O2 1.903(3) . ?
Cu1 O2 1.903(3) 3_666 ?
O1 C1 1.290(5) . ?
O2 C7 1.285(4) . ?
C1 C2 1.390(6) . ?
C1 C7 1.453(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.380(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.374(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.398(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O1 180.000(1) 3_666 . ?
O2 Cu1 O1 96.27(12) 3_666 . ?
O2 Cu1 O1 96.27(12) . 3_666 ?
O2 Cu1 O1 83.73(12) 3_666 3_666 ?
O2 Cu1 O1 83.73(12) . . ?
O2 Cu1 O2 180.000(1) . 3_666 ?
C1 O1 Cu1 112.9(3) . . ?
C7 O2 Cu1 113.1(2) . . ?
O1 C1 C2 118.9(4) . . ?
O1 C1 C7 114.9(3) . . ?
C2 C1 C7 126.2(4) . . ?
C1 C2 H2 114.7 . . ?
C3 C2 C1 130.5(4) . . ?
C3 C2 H2 114.7 . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.8(4) . . ?
C4 C3 H3 115.1 . . ?
C3 C4 H4 116.5 . . ?
C5 C4 C3 127.0(4) . . ?
C5 C4 H4 116.5 . . ?
C4 C5 H5 114.9 . . ?
C4 C5 C6 130.2(4) . . ?
C6 C5 H5 114.9 . . ?
C5 C6 H6 115.1 . . ?
C5 C6 C7 129.9(4) . . ?
C7 C6 H6 115.1 . . ?
O2 C7 C1 115.2(3) . . ?
O2 C7 C6 118.5(3) . . ?
C6 C7 C1 126.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 -174.9(3) . . . . ?
Cu1 O1 C1 C7 4.9(4) . . . . ?
Cu1 O2 C7 C1 -1.0(4) . . . . ?
Cu1 O2 C7 C6 179.5(3) . . . . ?
O1 Cu1 O1 C1 170(100) 3_666 . . . ?
O1 Cu1 O2 C7 -177.2(3) 3_666 . . . ?
O1 Cu1 O2 C7 2.8(3) . . . . ?
O1 C1 C2 C3 -179.9(4) . . . . ?
O1 C1 C7 O2 -2.6(5) . . . . ?
O1 C1 C7 C6 176.8(4) . . . . ?
O2 Cu1 O1 C1 -4.3(3) . . . . ?
O2 Cu1 O1 C1 175.7(3) 3_666 . . . ?
O2 Cu1 O2 C7 -43(100) 3_666 . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C2 C1 C7 O2 177.1(4) . . . . ?
C2 C1 C7 C6 -3.4(7) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
C3 C4 C5 C6 -1.1(8) . . . . ?
C4 C5 C6 C7 -1.5(8) . . . . ?
C5 C6 C7 O2 -176.4(4) . . . . ?
C5 C6 C7 C1 4.2(7) . . . . ?
C7 C1 C2 C3 0.4(7) . . . . ?

_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_mxy-xy129lanaaaa
_database_code_depnum_ccdc_archive 'CCDC 1893745'
loop_
_audit_author_name
_audit_author_address
'Mo xi yu    '
;the cambirige crystallorgphic data centre
China
;
_audit_update_record             
;
2019-01-27 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_mxy-xy129lanaaaa    
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note  
RESPONSE: Theta(min) = 3.54 deg. The theta value of the missing reflections 
are less than 3.54 deg and therefore reflections were excluded.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C19 H13 Cl Cu N2 O2), H2 O'
_chemical_formula_sum            'C38 H28 Cl2 Cu2 N4 O5'
_chemical_formula_weight         818.62

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'

_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                   9.1448(4)
_cell_length_b                   13.4418(7)
_cell_length_c                   14.6873(7)
_cell_angle_alpha                110.896(5)
_cell_angle_beta                 92.600(4)
_cell_angle_gamma                99.526(4)
_cell_volume                     1652.69(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    148
_cell_measurement_theta_min      4.8560
_cell_measurement_theta_max      23.9150

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.502
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.774
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.644
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18072
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.540
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_full        25.010
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5788
_reflns_number_gt                4340
_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 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0543P)²+0.1690P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5788
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1091
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.45788(5) 0.21250(4) 0.58064(3) 0.04277(16) Uani 1 1 d . . . . .
Cu2 Cu 0.93014(5) 0.13537(4) 0.08197(3) 0.04462(17) Uani 1 1 d . . . . .
Cl1 Cl 0.26933(13) 0.31349(9) 0.67613(8) 0.0655(3) Uani 1 1 d . . . . .
Cl2 Cl 0.78685(10) 0.25403(8) 0.20903(7) 0.0529(3) Uani 1 1 d . . . . .
O1 O 0.6437(3) 0.3000(2) 0.65372(18) 0.0501(7) Uani 1 1 d . . . . .
O2 O 0.5001(3) 0.2951(2) 0.49694(18) 0.0477(7) Uani 1 1 d . . . . .
C1 C 0.7015(4) 0.3722(3) 0.6200(3) 0.0407(9) Uani 1 1 d . . . . .
C2 C 0.8366(4) 0.4414(3) 0.6652(3) 0.0519(10) Uani 1 1 d . . . . .
H2 H 0.8801 0.4265 0.7161 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9182(4) 0.5281(3) 0.6483(3) 0.0581(11) Uani 1 1 d . . . . .
H3 H 1.0061 0.5626 0.6900 0.070 Uiso 1 1 calc R U . . .
C4 C 0.8883(5) 0.5701(4) 0.5795(3) 0.0618(12) Uani 1 1 d . . . . .
H4 H 0.9547 0.6319 0.5825 0.074 Uiso 1 1 calc R U . . .
C5 C 0.7717(5) 0.5321(4) 0.5062(3) 0.0598(11) Uani 1 1 d . . . . .
H5 H 0.7706 0.5709 0.4649 0.072 Uiso 1 1 calc R U . . .
C6 C 0.6554(4) 0.4440(3) 0.4848(3) 0.0528(10) Uani 1 1 d . . . . .
H6 H 0.5912 0.4307 0.4290 0.063 Uiso 1 1 calc R U . . .
C7 C 0.6177(4) 0.3717(3) 0.5324(3) 0.0425(9) Uani 1 1 d . . . . .
N1 N 0.4619(3) 0.0964(2) 0.6376(2) 0.0400(7) Uani 1 1 d . . . . .
N2 N 0.2949(3) 0.0965(2) 0.4868(2) 0.0401(7) Uani 1 1 d . . . . .
C8 C 0.5512(4) 0.0973(3) 0.7121(3) 0.0466(10) Uani 1 1 d . . . . .
H8 H 0.6285 0.1567 0.7420 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5335(4) 0.0128(3) 0.7471(3) 0.0513(10) Uani 1 1 d . . . . .
H9 H 0.5987 0.0161 0.7990 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4193(4) -0.0752(3) 0.7045(3) 0.0496(10) Uani 1 1 d . . . . .
H10 H 0.4045 -0.1310 0.7285 0.060 Uiso 1 1 calc R U . . .
C11 C 0.3255(4) -0.0798(3) 0.6244(3) 0.0422(9) Uani 1 1 d . . . . .
C12 C 0.2037(4) -0.1684(3) 0.5726(3) 0.0515(10) Uani 1 1 d . . . . .
H12 H 0.1826 -0.2263 0.5936 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1198(4) -0.1695(3) 0.4945(3) 0.0521(10) Uani 1 1 d . . . . .
H13 H 0.0427 -0.2283 0.4623 0.063 Uiso 1 1 calc R U . . .
C14 C 0.1472(4) -0.0814(3) 0.4600(3) 0.0442(9) Uani 1 1 d . . . . .
C15 C 0.0646(4) -0.0759(3) 0.3791(3) 0.0534(11) Uani 1 1 d . . . . .
H15 H -0.0121 -0.1329 0.3423 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0984(4) 0.0144(4) 0.3549(3) 0.0568(11) Uani 1 1 d . . . . .
H16 H 0.0450 0.0188 0.3015 0.068 Uiso 1 1 calc R U . . .
C17 C 0.2138(4) 0.0997(3) 0.4114(3) 0.0498(10) Uani 1 1 d . . . . .
H17 H 0.2343 0.1612 0.3953 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2617(4) 0.0074(3) 0.5106(3) 0.0400(9) Uani 1 1 d . . . . .
C19 C 0.3520(4) 0.0079(3) 0.5933(3) 0.0382(8) Uani 1 1 d . . . . .
O3 O 0.7607(3) 0.0349(2) -0.00374(18) 0.0480(7) Uani 1 1 d . . . . .
O4 O 0.9264(3) 0.0236(2) 0.13721(19) 0.0518(7) Uani 1 1 d . . . . .
C20 C 0.7112(4) -0.0432(3) 0.0249(3) 0.0361(8) Uani 1 1 d . . . . .
C21 C 0.5770(4) -0.1130(3) -0.0217(3) 0.0438(9) Uani 1 1 d . . . . .
H21 H 0.5323 -0.0972 -0.0718 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4986(4) -0.2019(3) -0.0060(3) 0.0464(10) Uani 1 1 d . . . . .
H22 H 0.4087 -0.2351 -0.0458 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5342(4) -0.2486(3) 0.0600(3) 0.0518(10) Uani 1 1 d . . . . .
H23 H 0.4663 -0.3088 0.0589 0.062 Uiso 1 1 calc R U . . .
C24 C 0.6589(4) -0.2157(3) 0.1269(3) 0.0488(10) Uani 1 1 d . . . . .
H24 H 0.6651 -0.2574 0.1651 0.059 Uiso 1 1 calc R U . . .
C25 C 0.7766(4) -0.1294(3) 0.1458(3) 0.0446(9) Uani 1 1 d . . . . .
H25 H 0.8498 -0.1232 0.1946 0.053 Uiso 1 1 calc R U . . .
C26 C 0.8057(4) -0.0502(3) 0.1053(3) 0.0397(9) Uani 1 1 d . . . . .
N3 N 0.9593(3) 0.2302(2) 0.0027(2) 0.0424(7) Uani 1 1 d . . . . .
N4 N 1.1319(3) 0.2223(2) 0.1469(2) 0.0419(7) Uani 1 1 d . . . . .
C27 C 0.8734(4) 0.2284(3) -0.0732(3) 0.0523(10) Uani 1 1 d . . . . .
H27 H 0.7869 0.1754 -0.0967 0.063 Uiso 1 1 calc R U . . .
C28 C 0.9067(4) 0.3022(3) -0.1192(3) 0.0566(11) Uani 1 1 d . . . . .
H28 H 0.8441 0.2978 -0.1727 0.068 Uiso 1 1 calc R U . . .
C29 C 1.0332(4) 0.3815(3) -0.0849(3) 0.0514(10) Uani 1 1 d . . . . .
H29 H 1.0567 0.4314 -0.1151 0.062 Uiso 1 1 calc R U . . .
C30 C 1.1274(4) 0.3873(3) -0.0036(3) 0.0419(9) Uani 1 1 d . . . . .
C31 C 1.2623(4) 0.4652(3) 0.0374(3) 0.0490(10) Uani 1 1 d . . . . .
H31 H 1.2911 0.5184 0.0115 0.059 Uiso 1 1 calc R U . . .
C32 C 1.3497(4) 0.4626(3) 0.1140(3) 0.0505(10) Uani 1 1 d . . . . .
H32 H 1.4362 0.5149 0.1404 0.061 Uiso 1 1 calc R U . . .
C33 C 1.3106(4) 0.3807(3) 0.1542(3) 0.0416(9) Uani 1 1 d . . . . .
C34 C 1.3990(4) 0.3704(3) 0.2305(3) 0.0529(10) Uani 1 1 d . . . . .
H34 H 1.4878 0.4194 0.2592 0.064 Uiso 1 1 calc R U . . .
C35 C 1.3516(4) 0.2866(4) 0.2615(3) 0.0547(11) Uani 1 1 d . . . . .
H35 H 1.4083 0.2783 0.3116 0.066 Uiso 1 1 calc R U . . .
C36 C 1.2178(4) 0.2138(3) 0.2176(3) 0.0524(10) Uani 1 1 d . . . . .
H36 H 1.1879 0.1570 0.2389 0.063 Uiso 1 1 calc R U . . .
C37 C 1.1785(4) 0.3044(3) 0.1153(3) 0.0374(8) Uani 1 1 d . . . . .
C38 C 1.0846(4) 0.3081(3) 0.0366(3) 0.0381(8) Uani 1 1 d . . . . .
O5 O 0.7479(4) 0.4553(3) 0.1555(2) 0.0902(11) Uani 1 1 d . . . . .
H51 H 0.8340 0.4404 0.1606 0.135 Uiso 1 1 d R U . . .
H52 H 0.7449 0.5065 0.2095 0.135 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.923(2) . ?
Cu1 O2 1.941(2) . ?
Cu1 N2 2.016(3) . ?
Cu1 N1 2.021(3) . ?
Cu1 Cl1 2.5335(11) . ?
Cu2 O3 1.930(2) . ?
Cu2 O4 1.942(3) . ?
Cu2 N4 2.003(3) . ?
Cu2 N3 2.007(3) . ?
Cu2 Cl2 2.5561(11) . ?
O1 C1 1.289(4) . ?
O2 C7 1.300(4) . ?
C1 C2 1.391(5) . ?
C1 C7 1.465(5) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.360(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.395(5) . ?
C6 H6 0.9300 . ?
N1 C8 1.331(4) . ?
N1 C19 1.357(4) . ?
N2 C17 1.322(4) . ?
N2 C18 1.355(4) . ?
C8 C9 1.394(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.373(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.401(5) . ?
C10 H10 0.9300 . ?
C11 C19 1.399(5) . ?
C11 C12 1.440(5) . ?
C12 C13 1.345(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.436(5) . ?
C13 H13 0.9300 . ?
C14 C18 1.399(5) . ?
C14 C15 1.411(5) . ?
C15 C16 1.373(6) . ?
C15 H15 0.9300 . ?
C16 C17 1.400(5) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.435(5) . ?
O3 C20 1.288(4) . ?
O4 C26 1.297(4) . ?
C20 C21 1.393(5) . ?
C20 C26 1.471(5) . ?
C21 C22 1.387(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.384(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.372(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(5) . ?
C25 H25 0.9300 . ?
N3 C27 1.325(5) . ?
N3 C38 1.355(4) . ?
N4 C36 1.322(4) . ?
N4 C37 1.357(4) . ?
C27 C28 1.389(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.373(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.411(5) . ?
C29 H29 0.9300 . ?
C30 C38 1.402(5) . ?
C30 C31 1.427(5) . ?
C31 C32 1.364(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.428(5) . ?
C32 H32 0.9300 . ?
C33 C37 1.395(5) . ?
C33 C34 1.413(5) . ?
C34 C35 1.374(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(5) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.428(5) . ?
O5 H51 0.8500 . ?
O5 H52 0.8502 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O2 83.50(10) . . ?
O1 Cu1 N2 166.20(12) . . ?
O2 Cu1 N2 96.39(11) . . ?
O1 Cu1 N1 93.91(11) . . ?
O2 Cu1 N1 159.82(11) . . ?
N2 Cu1 N1 81.41(12) . . ?
O1 Cu1 Cl1 101.92(9) . . ?
O2 Cu1 Cl1 98.57(8) . . ?
N2 Cu1 Cl1 91.75(9) . . ?
N1 Cu1 Cl1 101.54(8) . . ?
O3 Cu2 O4 83.28(10) . . ?
O3 Cu2 N4 167.10(11) . . ?
O4 Cu2 N4 97.00(11) . . ?
O3 Cu2 N3 95.01(11) . . ?
O4 Cu2 N3 167.20(12) . . ?
N4 Cu2 N3 81.85(12) . . ?
O3 Cu2 Cl2 97.99(8) . . ?
O4 Cu2 Cl2 96.54(9) . . ?
N4 Cu2 Cl2 94.80(9) . . ?
N3 Cu2 Cl2 96.27(9) . . ?
C1 O1 Cu1 113.3(2) . . ?
C7 O2 Cu1 112.2(2) . . ?
O1 C1 C2 119.9(3) . . ?
O1 C1 C7 115.3(3) . . ?
C2 C1 C7 124.8(4) . . ?
C3 C2 C1 132.0(4) . . ?
C3 C2 H2 114.0 . . ?
C1 C2 H2 114.0 . . ?
C4 C3 C2 129.2(4) . . ?
C4 C3 H3 115.4 . . ?
C2 C3 H3 115.4 . . ?
C3 C4 C5 127.7(4) . . ?
C3 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C4 C5 C6 129.1(4) . . ?
C4 C5 H5 115.4 . . ?
C6 C5 H5 115.4 . . ?
C5 C6 C7 131.2(4) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
O2 C7 C6 119.0(3) . . ?
O2 C7 C1 115.3(3) . . ?
C6 C7 C1 125.7(4) . . ?
C8 N1 C19 117.8(3) . . ?
C8 N1 Cu1 129.5(3) . . ?
C19 N1 Cu1 112.7(2) . . ?
C17 N2 C18 118.0(3) . . ?
C17 N2 Cu1 128.7(3) . . ?
C18 N2 Cu1 113.2(2) . . ?
N1 C8 C9 122.6(4) . . ?
N1 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.1(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C19 C11 C10 117.5(4) . . ?
C19 C11 C12 118.1(4) . . ?
C10 C11 C12 124.4(4) . . ?
C13 C12 C11 121.6(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 121.1(4) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C18 C14 C15 116.5(4) . . ?
C18 C14 C13 118.6(4) . . ?
C15 C14 C13 124.9(4) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 119.4(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
N2 C17 C16 122.6(4) . . ?
N2 C17 H17 118.7 . . ?
C16 C17 H17 118.7 . . ?
N2 C18 C14 123.9(3) . . ?
N2 C18 C19 116.0(3) . . ?
C14 C18 C19 120.1(3) . . ?
N1 C19 C11 123.2(3) . . ?
N1 C19 C18 116.4(3) . . ?
C11 C19 C18 120.4(3) . . ?
C20 O3 Cu2 112.6(2) . . ?
C26 O4 Cu2 112.0(2) . . ?
O3 C20 C21 118.8(3) . . ?
O3 C20 C26 115.4(3) . . ?
C21 C20 C26 125.9(3) . . ?
C22 C21 C20 130.9(4) . . ?
C22 C21 H21 114.5 . . ?
C20 C21 H21 114.5 . . ?
C23 C22 C21 129.6(3) . . ?
C23 C22 H22 115.2 . . ?
C21 C22 H22 115.2 . . ?
C24 C23 C22 127.1(4) . . ?
C24 C23 H23 116.5 . . ?
C22 C23 H23 116.5 . . ?
C23 C24 C25 129.3(4) . . ?
C23 C24 H24 115.3 . . ?
C25 C24 H24 115.3 . . ?
C24 C25 C26 131.9(4) . . ?
C24 C25 H25 114.0 . . ?
C26 C25 H25 114.0 . . ?
O4 C26 C25 119.6(3) . . ?
O4 C26 C20 115.1(3) . . ?
C25 C26 C20 125.3(3) . . ?
C27 N3 C38 118.0(3) . . ?
C27 N3 Cu2 129.5(3) . . ?
C38 N3 Cu2 112.4(2) . . ?
C36 N4 C37 117.9(3) . . ?
C36 N4 Cu2 129.2(3) . . ?
C37 N4 Cu2 112.8(2) . . ?
N3 C27 C28 122.9(4) . . ?
N3 C27 H27 118.6 . . ?
C28 C27 H27 118.6 . . ?
C29 C28 C27 119.3(4) . . ?
C29 C28 H28 120.3 . . ?
C27 C28 H28 120.3 . . ?
C28 C29 C30 119.8(4) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C38 C30 C29 116.3(3) . . ?
C38 C30 C31 119.0(3) . . ?
C29 C30 C31 124.6(4) . . ?
C32 C31 C30 120.8(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 121.1(4) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C37 C33 C34 117.2(4) . . ?
C37 C33 C32 118.7(3) . . ?
C34 C33 C32 124.1(4) . . ?
C35 C34 C33 118.8(4) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
C34 C35 C36 119.7(4) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
N4 C36 C35 122.7(4) . . ?
N4 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N4 C37 C33 123.6(3) . . ?
N4 C37 C38 115.9(3) . . ?
C33 C37 C38 120.5(3) . . ?
N3 C38 C30 123.6(3) . . ?
N3 C38 C37 116.6(3) . . ?
C30 C38 C37 119.8(3) . . ?
H51 O5 H52 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
Cu1 O1 C1 C2 -179.7(3) . . . . ?
Cu1 O1 C1 C7 -1.5(4) . . . . ?
O1 C1 C2 C3 -176.0(4) . . . . ?
C7 C1 C2 C3 6.0(7) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C2 C3 C4 C5 -3.7(8) . . . . ?
C3 C4 C5 C6 1.3(8) . . . . ?
C4 C5 C6 C7 3.3(8) . . . . ?
Cu1 O2 C7 C6 -174.7(3) . . . . ?
Cu1 O2 C7 C1 6.5(4) . . . . ?
C5 C6 C7 O2 179.5(4) . . . . ?
C5 C6 C7 C1 -1.8(7) . . . . ?
O1 C1 C7 O2 -3.4(5) . . . . ?
C2 C1 C7 O2 174.7(3) . . . . ?
O1 C1 C7 C6 177.8(3) . . . . ?
C2 C1 C7 C6 -4.0(6) . . . . ?
C19 N1 C8 C9 -1.6(5) . . . . ?
Cu1 N1 C8 C9 175.6(3) . . . . ?
N1 C8 C9 C10 -0.5(6) . . . . ?
C8 C9 C10 C11 2.0(6) . . . . ?
C9 C10 C11 C19 -1.3(5) . . . . ?
C9 C10 C11 C12 178.9(3) . . . . ?
C19 C11 C12 C13 2.0(6) . . . . ?
C10 C11 C12 C13 -178.3(4) . . . . ?
C11 C12 C13 C14 -0.7(6) . . . . ?
C12 C13 C14 C18 -1.3(6) . . . . ?
C12 C13 C14 C15 -179.8(4) . . . . ?
C18 C14 C15 C16 -0.7(5) . . . . ?
C13 C14 C15 C16 177.9(4) . . . . ?
C14 C15 C16 C17 -0.3(6) . . . . ?
C18 N2 C17 C16 -1.4(6) . . . . ?
Cu1 N2 C17 C16 -176.8(3) . . . . ?
C15 C16 C17 N2 1.4(6) . . . . ?
C17 N2 C18 C14 0.3(5) . . . . ?
Cu1 N2 C18 C14 176.4(3) . . . . ?
C17 N2 C18 C19 -179.6(3) . . . . ?
Cu1 N2 C18 C19 -3.5(4) . . . . ?
C15 C14 C18 N2 0.7(5) . . . . ?
C13 C14 C18 N2 -177.9(3) . . . . ?
C15 C14 C18 C19 -179.4(3) . . . . ?
C13 C14 C18 C19 1.9(5) . . . . ?
C8 N1 C19 C11 2.3(5) . . . . ?
Cu1 N1 C19 C11 -175.4(3) . . . . ?
C8 N1 C19 C18 -177.5(3) . . . . ?
Cu1 N1 C19 C18 4.9(4) . . . . ?
C10 C11 C19 N1 -0.9(5) . . . . ?
C12 C11 C19 N1 178.9(3) . . . . ?
C10 C11 C19 C18 178.9(3) . . . . ?
C12 C11 C19 C18 -1.3(5) . . . . ?
N2 C18 C19 N1 -0.9(5) . . . . ?
C14 C18 C19 N1 179.2(3) . . . . ?
N2 C18 C19 C11 179.3(3) . . . . ?
C14 C18 C19 C11 -0.6(5) . . . . ?
Cu2 O3 C20 C21 171.0(3) . . . . ?
Cu2 O3 C20 C26 -9.5(4) . . . . ?
O3 C20 C21 C22 -179.7(4) . . . . ?
C26 C20 C21 C22 0.8(6) . . . . ?
C20 C21 C22 C23 -1.7(7) . . . . ?
C21 C22 C23 C24 0.3(7) . . . . ?
C22 C23 C24 C25 0.8(7) . . . . ?
C23 C24 C25 C26 0.6(7) . . . . ?
Cu2 O4 C26 C25 -172.6(3) . . . . ?
Cu2 O4 C26 C20 8.9(4) . . . . ?
C24 C25 C26 O4 179.5(4) . . . . ?
C24 C25 C26 C20 -2.1(7) . . . . ?
O3 C20 C26 O4 0.3(5) . . . . ?
C21 C20 C26 O4 179.8(3) . . . . ?
O3 C20 C26 C25 -178.1(3) . . . . ?
C21 C20 C26 C25 1.4(6) . . . . ?
C38 N3 C27 C28 0.3(6) . . . . ?
Cu2 N3 C27 C28 178.1(3) . . . . ?
N3 C27 C28 C29 -0.6(6) . . . . ?
C27 C28 C29 C30 0.0(6) . . . . ?
C28 C29 C30 C38 0.9(6) . . . . ?
C28 C29 C30 C31 179.1(4) . . . . ?
C38 C30 C31 C32 0.6(6) . . . . ?
C29 C30 C31 C32 -177.6(4) . . . . ?
C30 C31 C32 C33 1.3(6) . . . . ?
C31 C32 C33 C37 -1.7(6) . . . . ?
C31 C32 C33 C34 177.1(4) . . . . ?
C37 C33 C34 C35 0.4(6) . . . . ?
C32 C33 C34 C35 -178.4(4) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
C37 N4 C36 C35 1.2(6) . . . . ?
Cu2 N4 C36 C35 -174.5(3) . . . . ?
C34 C35 C36 N4 -0.8(6) . . . . ?
C36 N4 C37 C33 -0.8(5) . . . . ?
Cu2 N4 C37 C33 175.6(3) . . . . ?
C36 N4 C37 C38 178.0(3) . . . . ?
Cu2 N4 C37 C38 -5.6(4) . . . . ?
C34 C33 C37 N4 0.0(5) . . . . ?
C32 C33 C37 N4 178.9(3) . . . . ?
C34 C33 C37 C38 -178.7(3) . . . . ?
C32 C33 C37 C38 0.2(5) . . . . ?
C27 N3 C38 C30 0.7(5) . . . . ?
Cu2 N3 C38 C30 -177.5(3) . . . . ?
C27 N3 C38 C37 -176.9(3) . . . . ?
Cu2 N3 C38 C37 4.9(4) . . . . ?
C29 C30 C38 N3 -1.2(5) . . . . ?
C31 C30 C38 N3 -179.5(3) . . . . ?
C29 C30 C38 C37 176.3(3) . . . . ?
C31 C30 C38 C37 -2.0(5) . . . . ?
N4 C37 C38 N3 0.5(5) . . . . ?
C33 C37 C38 N3 179.3(3) . . . . ?
N4 C37 C38 C30 -177.2(3) . . . . ?
C33 C37 C38 C30 1.6(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C16 H16 O4 0.93 2.63 3.549(5) 171.9 1_455
O5 H52 Cl1 0.85 2.43 3.242(4) 159.5 2_666

_refine_diff_density_max         0.493
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.071

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

data_AAAA
_database_code_depnum_ccdc_archive 'CCDC 1893747'
loop_
_audit_author_name
_audit_author_address
'Mo xi yu    '
;the cambirige crystallorgphic data centre
China
;
_audit_update_record             
;
2019-01-27 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H13 Cl Cu N2 O2, H2 O'
_chemical_formula_sum            'C17 H15 Cl Cu N2 O3'
_chemical_formula_weight         394.30

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.547(3)
_cell_length_b                   12.575(4)
_cell_length_c                   14.020(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.564(4)
_cell_angle_gamma                90
_cell_volume                     1677.8(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      26.56

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_F_000             804
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.478
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.688
_exptl_absorpt_correction_T_max  0.766
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19702
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         26.648
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3507
_reflns_number_gt                3136
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0381P)²+0.5765P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0058(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3507
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0241
_refine_ls_wR_factor_ref         0.0700
_refine_ls_wR_factor_gt          0.0668
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.13615(2) 0.65296(2) 0.41190(2) 0.03535(9) Uani 1 1 d . . . . .
Cl1 Cl 0.14474(5) 0.85479(4) 0.43671(4) 0.05183(13) Uani 1 1 d . . . . .
O1 O -0.04680(13) 0.63353(10) 0.46178(8) 0.0430(3) Uani 1 1 d . . . . .
O2 O 0.20465(12) 0.61750(10) 0.54160(8) 0.0424(3) Uani 1 1 d . . . . .
C1 C -0.03729(18) 0.62656(13) 0.55366(11) 0.0359(3) Uani 1 1 d . . . . .
C2 C -0.16100(19) 0.62590(15) 0.60173(13) 0.0436(4) Uani 1 1 d . . . . .
H2 H -0.2435 0.6282 0.5618 0.052 Uiso 1 1 calc R U . . .
C3 C -0.1809(2) 0.62242(14) 0.69849(14) 0.0470(4) Uani 1 1 d . . . . .
H3 H -0.2743 0.6238 0.7131 0.056 Uiso 1 1 calc R U . . .
C4 C -0.0837(2) 0.61720(15) 0.77645(13) 0.0510(5) Uani 1 1 d . . . . .
H4 H -0.1194 0.6166 0.8363 0.061 Uiso 1 1 calc R U . . .
C5 C 0.0612(2) 0.61274(16) 0.77562(13) 0.0514(5) Uani 1 1 d . . . . .
H5 H 0.1105 0.6092 0.8355 0.062 Uiso 1 1 calc R U . . .
C6 C 0.1435(2) 0.61279(15) 0.69810(12) 0.0452(4) Uani 1 1 d . . . . .
H6 H 0.2396 0.6083 0.7146 0.054 Uiso 1 1 calc R U . . .
C7 C 0.10676(18) 0.61838(13) 0.59932(11) 0.0364(3) Uani 1 1 d . . . . .
N1 N 0.06560(15) 0.65744(11) 0.27484(10) 0.0369(3) Uani 1 1 d . . . . .
N2 N 0.31721(14) 0.62490(11) 0.35381(9) 0.0351(3) Uani 1 1 d . . . . .
C8 C -0.06807(19) 0.67604(16) 0.24247(13) 0.0485(4) Uani 1 1 d . . . . .
H8 H -0.1342 0.6893 0.2862 0.058 Uiso 1 1 calc R U . . .
C9 C -0.1101(2) 0.67608(18) 0.14617(15) 0.0555(5) Uani 1 1 d . . . . .
H9 H -0.2033 0.6894 0.1251 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0121(2) 0.65616(16) 0.08194(13) 0.0535(5) Uani 1 1 d . . . . .
H10 H -0.0388 0.6548 0.0167 0.064 Uiso 1 1 calc R U . . .
C11 C 0.1271(2) 0.63796(15) 0.11463(13) 0.0463(4) Uani 1 1 d . . . . .
H11 H 0.1950 0.6255 0.0719 0.056 Uiso 1 1 calc R U . . .
C12 C 0.16242(18) 0.63882(12) 0.21258(11) 0.0350(3) Uani 1 1 d . . . . .
C13 C 0.30659(17) 0.61996(12) 0.25738(11) 0.0339(3) Uani 1 1 d . . . . .
C14 C 0.42149(19) 0.59739(15) 0.20689(13) 0.0445(4) Uani 1 1 d . . . . .
H14 H 0.4126 0.5946 0.1404 0.053 Uiso 1 1 calc R U . . .
C15 C 0.5498(2) 0.57911(17) 0.25684(14) 0.0539(5) Uani 1 1 d . . . . .
H15 H 0.6283 0.5634 0.2242 0.065 Uiso 1 1 calc R U . . .
C16 C 0.5609(2) 0.58431(18) 0.35565(15) 0.0559(5) Uani 1 1 d . . . . .
H16 H 0.6465 0.5721 0.3903 0.067 Uiso 1 1 calc R U . . .
C17 C 0.44289(19) 0.60791(15) 0.40166(13) 0.0454(4) Uani 1 1 d . . . . .
H17 H 0.4502 0.6123 0.4681 0.054 Uiso 1 1 calc R U . . .
O19 O 0.32531(15) 0.56768(15) 0.93571(12) 0.0753(5) Uani 1 1 d . . . . .
H191 H 0.3338 0.5065 0.9603 0.113 Uiso 1 1 d R U . . .
H192 H 0.4047 0.5971 0.9354 0.113 Uiso 1 1 d R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9349(12) . ?
Cu1 O1 1.9478(13) . ?
Cu1 N1 1.9858(15) . ?
Cu1 N2 1.9999(14) . ?
Cu1 Cl1 2.5622(9) . ?
O1 C1 1.287(2) . ?
O2 C7 1.284(2) . ?
C1 C2 1.406(2) . ?
C1 C7 1.474(2) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(2) . ?
C6 H6 0.9300 . ?
N1 C8 1.341(2) . ?
N1 C12 1.342(2) . ?
N2 C17 1.344(2) . ?
N2 C13 1.349(2) . ?
C8 C9 1.377(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.486(2) . ?
C13 C14 1.381(2) . ?
C14 C15 1.381(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.374(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
O19 H191 0.8441 . ?
O19 H192 0.8433 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 83.07(5) . . ?
O2 Cu1 N1 168.29(6) . . ?
O1 Cu1 N1 96.09(6) . . ?
O2 Cu1 N2 95.95(5) . . ?
O1 Cu1 N2 162.34(6) . . ?
N1 Cu1 N2 81.29(6) . . ?
O2 Cu1 Cl1 95.50(4) . . ?
O1 Cu1 Cl1 95.48(4) . . ?
N1 Cu1 Cl1 96.20(4) . . ?
N2 Cu1 Cl1 102.16(4) . . ?
C1 O1 Cu1 111.97(11) . . ?
C7 O2 Cu1 112.44(10) . . ?
O1 C1 C2 119.03(16) . . ?
O1 C1 C7 115.37(14) . . ?
C2 C1 C7 125.59(15) . . ?
C3 C2 C1 130.99(18) . . ?
C3 C2 H2 114.5 . . ?
C1 C2 H2 114.5 . . ?
C4 C3 C2 129.93(19) . . ?
C4 C3 H3 115.0 . . ?
C2 C3 H3 115.0 . . ?
C3 C4 C5 127.24(18) . . ?
C3 C4 H4 116.4 . . ?
C5 C4 H4 116.4 . . ?
C4 C5 C6 129.27(18) . . ?
C4 C5 H5 115.4 . . ?
C6 C5 H5 115.4 . . ?
C5 C6 C7 131.25(18) . . ?
C5 C6 H6 114.4 . . ?
C7 C6 H6 114.4 . . ?
O2 C7 C6 118.99(16) . . ?
O2 C7 C1 115.32(14) . . ?
C6 C7 C1 125.69(15) . . ?
C8 N1 C12 119.79(15) . . ?
C8 N1 Cu1 124.96(12) . . ?
C12 N1 Cu1 115.24(11) . . ?
C17 N2 C13 119.06(14) . . ?
C17 N2 Cu1 126.22(12) . . ?
C13 N2 Cu1 114.69(11) . . ?
N1 C8 C9 121.81(18) . . ?
N1 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 118.85(18) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.84(17) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 118.39(18) . . ?
C12 C11 H11 120.8 . . ?
C10 C11 H11 120.8 . . ?
N1 C12 C11 121.31(16) . . ?
N1 C12 C13 114.57(14) . . ?
C11 C12 C13 124.12(16) . . ?
N2 C13 C14 121.57(15) . . ?
N2 C13 C12 114.17(14) . . ?
C14 C13 C12 124.25(15) . . ?
C15 C14 C13 118.88(17) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.60(17) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C17 C16 C15 118.72(17) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
N2 C17 C16 122.17(16) . . ?
N2 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
H191 O19 H192 110.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 O1 C1 C2 172.02(12) . . . . ?
Cu1 O1 C1 C7 -8.79(18) . . . . ?
O1 C1 C2 C3 -177.83(19) . . . . ?
C7 C1 C2 C3 3.1(3) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.9(3) . . . . ?
C3 C4 C5 C6 0.3(4) . . . . ?
C4 C5 C6 C7 0.8(4) . . . . ?
Cu1 O2 C7 C6 -168.91(13) . . . . ?
Cu1 O2 C7 C1 10.46(18) . . . . ?
C5 C6 C7 O2 179.67(19) . . . . ?
C5 C6 C7 C1 0.4(3) . . . . ?
O1 C1 C7 O2 -1.1(2) . . . . ?
C2 C1 C7 O2 178.06(16) . . . . ?
O1 C1 C7 C6 178.24(16) . . . . ?
C2 C1 C7 C6 -2.6(3) . . . . ?
C12 N1 C8 C9 0.4(3) . . . . ?
Cu1 N1 C8 C9 -178.81(15) . . . . ?
N1 C8 C9 C10 0.2(3) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 1.1(3) . . . . ?
C8 N1 C12 C11 -0.3(2) . . . . ?
Cu1 N1 C12 C11 179.02(13) . . . . ?
C8 N1 C12 C13 179.68(15) . . . . ?
Cu1 N1 C12 C13 -1.04(17) . . . . ?
C10 C11 C12 N1 -0.5(3) . . . . ?
C10 C11 C12 C13 179.60(16) . . . . ?
C17 N2 C13 C14 0.3(2) . . . . ?
Cu1 N2 C13 C14 -177.67(13) . . . . ?
C17 N2 C13 C12 179.31(15) . . . . ?
Cu1 N2 C13 C12 1.32(17) . . . . ?
N1 C12 C13 N2 -0.2(2) . . . . ?
C11 C12 C13 N2 179.74(16) . . . . ?
N1 C12 C13 C14 178.77(16) . . . . ?
C11 C12 C13 C14 -1.3(3) . . . . ?
N2 C13 C14 C15 0.3(3) . . . . ?
C12 C13 C14 C15 -178.62(17) . . . . ?
C13 C14 C15 C16 -0.4(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C13 N2 C17 C16 -0.8(3) . . . . ?
Cu1 N2 C17 C16 176.90(16) . . . . ?
C15 C16 C17 N2 0.7(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C8 H8 O1 0.93 2.63 3.112(2) 112.8 .
C9 H9 Cl1 0.93 2.96 3.628(2) 129.7 4_575
C11 H11 O19 0.93 2.47 3.378(3) 165.3 1_554
C17 H17 O2 0.93 2.64 3.122(2) 113.2 .
O19 H191 Cl1 0.84 2.39 3.2196(19) 167.0 2_546
O19 H192 Cl1 0.84 2.37 3.2006(18) 168.8 4_676

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_AAAA_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1893746'
loop_
_audit_author_name
_audit_author_address
'Mo xi yu    '
;the cambirige crystallorgphic data centre
China
;
_audit_update_record             
;
2019-01-27 deposited with the CCDC.	2019-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cu2 N2 O6'
_chemical_formula_sum            'C34 H26 Cu2 N2 O6'
_chemical_formula_weight         685.65

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

_space_group_crystal_system      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                   8.0152(11)
_cell_length_b                   12.4307(17)
_cell_length_c                   14.712(2)
_cell_angle_alpha                90.432(2)
_cell_angle_beta                 95.729(2)
_cell_angle_gamma                102.287(2)
_cell_volume                     1424.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8712
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.51

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.545
_shelx_estimated_absorpt_T_min   0.672
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_T_max  0.723
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15435
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.392
_diffrn_reflns_theta_max         25.015
_diffrn_reflns_theta_full        25.015
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5028
_reflns_number_gt                4398
_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       'Bruker APEX2'
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0490P)²+0.5140P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5028
_refine_ls_number_parameters     399
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0343
_refine_ls_R_factor_gt           0.0285
_refine_ls_wR_factor_ref         0.0852
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.40498(3) 0.07871(2) 0.05494(2) 0.03792(10) Uani 1 1 d . . . . .
Cu2 Cu 0.32201(3) 0.52053(2) 0.44854(2) 0.03782(10) Uani 1 1 d . . . . .
O1 O 0.5311(3) 0.21437(13) 0.00491(11) 0.0515(4) Uani 1 1 d . . . . .
O2 O 0.4676(2) 0.16535(13) 0.16725(11) 0.0471(4) Uani 1 1 d . . . . .
C1 C 0.5879(4) 0.29172(19) 0.06544(16) 0.0490(6) Uani 1 1 d . . . . .
C2 C 0.6878(6) 0.3915(3) 0.0410(2) 0.1024(16) Uani 1 1 d . . . . .
H2 H 0.7123 0.3932 -0.0195 0.123 Uiso 1 1 calc R U . . .
C3 C 0.7564(7) 0.4878(3) 0.0905(3) 0.1149(19) Uani 1 1 d . . . . .
H3 H 0.8208 0.5433 0.0586 0.138 Uiso 1 1 calc R U . . .
C4 C 0.7439(6) 0.5141(2) 0.1799(2) 0.0945(14) Uani 1 1 d . . . . .
H4 H 0.7962 0.5856 0.2002 0.113 Uiso 1 1 calc R U . . .
C5 C 0.6636(5) 0.4474(3) 0.2421(2) 0.0722(9) Uani 1 1 d . . . . .
H5 H 0.6672 0.4801 0.2996 0.087 Uiso 1 1 calc R U . . .
C6 C 0.5774(4) 0.3386(2) 0.23344(18) 0.0537(6) Uani 1 1 d . . . . .
H6 H 0.5341 0.3091 0.2864 0.064 Uiso 1 1 calc R U . . .
C7 C 0.5447(3) 0.26527(19) 0.15760(15) 0.0403(5) Uani 1 1 d . . . . .
C8 C 0.1283(3) -0.09698(18) 0.01422(16) 0.0379(5) Uani 1 1 d . . . . .
C9 C 0.2062(3) -0.07097(18) -0.06761(16) 0.0391(5) Uani 1 1 d . . . . .
O3 O 0.3498(2) 0.00596(12) -0.06396(10) 0.0406(4) Uani 1 1 d . . . . .
C10 C 0.1289(3) -0.1280(2) -0.14729(18) 0.0495(6) Uani 1 1 d . . . . .
H10 H 0.1772 -0.1121 -0.2018 0.059 Uiso 1 1 calc R U . . .
C11 C -0.0223(3) -0.2101(2) -0.14645(19) 0.0549(7) Uani 1 1 d . . . . .
H11 H -0.0717 -0.2477 -0.2007 0.066 Uiso 1 1 calc R U . . .
C12 C -0.0980(3) -0.2357(2) -0.0684(2) 0.0543(7) Uani 1 1 d . . . . .
H12 H -0.1975 -0.2903 -0.0696 0.065 Uiso 1 1 calc R U . . .
C13 C -0.0250(3) -0.17903(19) 0.01412(18) 0.0454(6) Uani 1 1 d . . . . .
C14 C -0.0937(3) -0.1968(2) 0.0987(2) 0.0543(7) Uani 1 1 d . . . . .
H14 H -0.1961 -0.2478 0.1022 0.065 Uiso 1 1 calc R U . . .
C15 C -0.0113(4) -0.1399(2) 0.17474(19) 0.0556(7) Uani 1 1 d . . . . .
H15 H -0.0561 -0.1536 0.2305 0.067 Uiso 1 1 calc R U . . .
C16 C 0.1416(3) -0.06006(19) 0.17071(17) 0.0458(6) Uani 1 1 d . . . . .
N1 N 0.2087(2) -0.03883(14) 0.09182(13) 0.0376(4) Uani 1 1 d . . . . .
C17 C 0.2281(4) 0.0016(2) 0.25620(17) 0.0598(7) Uani 1 1 d . . . . .
H17A H 0.3424 -0.0109 0.2678 0.090 Uiso 1 1 calc R U . . .
H17B H 0.1642 -0.0236 0.3066 0.090 Uiso 1 1 calc R U . . .
H17C H 0.2334 0.0789 0.2491 0.090 Uiso 1 1 calc R U . . .
O4 O 0.1993(2) 0.45684(13) 0.54985(10) 0.0433(4) Uani 1 1 d . . . . .
O5 O 0.1354(2) 0.41990(14) 0.37831(11) 0.0465(4) Uani 1 1 d . . . . .
C18 C 0.0715(3) 0.37786(17) 0.52571(16) 0.0384(5) Uani 1 1 d . . . . .
C19 C -0.0190(3) 0.3192(2) 0.59293(18) 0.0486(6) Uani 1 1 d . . . . .
H19 H 0.0198 0.3446 0.6525 0.058 Uiso 1 1 calc R U . . .
C20 C -0.1565(4) 0.2297(2) 0.5853(2) 0.0551(7) Uani 1 1 d . . . . .
H20 H -0.1921 0.2027 0.6406 0.066 Uiso 1 1 calc R U . . .
C21 C -0.2485(3) 0.1745(2) 0.5088(2) 0.0580(7) Uani 1 1 d . . . . .
H21 H -0.3361 0.1148 0.5187 0.070 Uiso 1 1 calc R U . . .
C22 C -0.2251(3) 0.1979(2) 0.4192(2) 0.0579(7) Uani 1 1 d . . . . .
H22 H -0.3026 0.1533 0.3760 0.070 Uiso 1 1 calc R U . . .
C23 C -0.1027(3) 0.2783(2) 0.38358(19) 0.0503(6) Uani 1 1 d . . . . .
H23 H -0.1125 0.2797 0.3201 0.060 Uiso 1 1 calc R U . . .
C24 C 0.0322(3) 0.35723(18) 0.42696(16) 0.0392(5) Uani 1 1 d . . . . .
O6 O 0.4949(2) 0.61344(12) 0.53140(10) 0.0400(4) Uani 1 1 d . . . . .
C25 C 0.5347(3) 0.71195(17) 0.39610(16) 0.0394(5) Uani 1 1 d . . . . .
C26 C 0.5727(3) 0.70344(17) 0.49191(16) 0.0373(5) Uani 1 1 d . . . . .
C27 C 0.6870(3) 0.78914(18) 0.53906(18) 0.0451(5) Uani 1 1 d . . . . .
H27 H 0.7130 0.7852 0.6018 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7646(3) 0.8826(2) 0.4931(2) 0.0538(7) Uani 1 1 d . . . . .
H28 H 0.8419 0.9392 0.5261 0.065 Uiso 1 1 calc R U . . .
C29 C 0.7293(4) 0.89206(19) 0.4016(2) 0.0552(7) Uani 1 1 d . . . . .
H29 H 0.7824 0.9545 0.3727 0.066 Uiso 1 1 calc R U . . .
C30 C 0.6118(3) 0.80694(19) 0.35033(18) 0.0470(6) Uani 1 1 d . . . . .
C31 C 0.5603(4) 0.8095(2) 0.25561(19) 0.0596(7) Uani 1 1 d . . . . .
H31 H 0.6040 0.8706 0.2224 0.072 Uiso 1 1 calc R U . . .
C32 C 0.4476(4) 0.7230(2) 0.21367(19) 0.0651(8) Uani 1 1 d . . . . .
H32 H 0.4162 0.7248 0.1512 0.078 Uiso 1 1 calc R U . . .
C33 C 0.3760(4) 0.6295(2) 0.26249(17) 0.0558(7) Uani 1 1 d . . . . .
N2 N 0.4193(3) 0.62507(16) 0.35240(13) 0.0418(4) Uani 1 1 d . . . . .
C34 C 0.2536(5) 0.5343(3) 0.2136(2) 0.0863(12) Uani 1 1 d . . . . .
H34A H 0.2831 0.4668 0.2336 0.129 Uiso 1 1 calc R U . . .
H34B H 0.2600 0.5402 0.1490 0.129 Uiso 1 1 calc R U . . .
H34C H 0.1389 0.5349 0.2269 0.129 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.9286(16) . ?
Cu1 O3 1.9299(15) . ?
Cu1 O1 1.9620(16) . ?
Cu1 N1 2.0268(18) . ?
Cu1 O3 2.4123(17) 2_655 ?
Cu2 O6 1.9237(15) . ?
Cu2 O5 1.9354(16) . ?
Cu2 O4 1.9479(15) . ?
Cu2 N2 2.0283(19) . ?
O1 C1 1.282(3) . ?
O2 C7 1.280(3) . ?
C1 C2 1.397(4) . ?
C1 C7 1.455(3) . ?
C2 C3 1.376(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.357(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.403(3) . ?
C6 H6 0.9300 . ?
C8 N1 1.372(3) . ?
C8 C9 1.419(3) . ?
C8 C13 1.420(3) . ?
C9 O3 1.327(3) . ?
C9 C10 1.384(3) . ?
O3 Cu1 2.4123(17) 2_655 ?
C10 C11 1.410(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.360(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.408(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(4) . ?
C14 C15 1.353(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.409(4) . ?
C15 H15 0.9300 . ?
C16 N1 1.332(3) . ?
C16 C17 1.495(4) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O4 C18 1.278(3) . ?
O5 C24 1.286(3) . ?
C18 C19 1.402(3) . ?
C18 C24 1.464(3) . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.375(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.374(4) . ?
C21 H21 0.9300 . ?
C22 C23 1.389(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.393(3) . ?
C23 H23 0.9300 . ?
O6 C26 1.328(3) . ?
C25 N2 1.371(3) . ?
C25 C30 1.419(3) . ?
C25 C26 1.422(3) . ?
C26 C27 1.379(3) . ?
C27 C28 1.408(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.359(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.413(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.416(4) . ?
C31 C32 1.348(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.417(4) . ?
C32 H32 0.9300 . ?
C33 N2 1.338(3) . ?
C33 C34 1.494(4) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O2 Cu1 O3 174.07(6) . . ?
O2 Cu1 O1 81.63(7) . . ?
O3 Cu1 O1 92.58(6) . . ?
O2 Cu1 N1 100.38(7) . . ?
O3 Cu1 N1 84.70(7) . . ?
O1 Cu1 N1 161.01(8) . . ?
O2 Cu1 O3 97.21(7) . 2_655 ?
O3 Cu1 O3 84.26(6) . 2_655 ?
O1 Cu1 O3 92.92(7) . 2_655 ?
N1 Cu1 O3 105.46(6) . 2_655 ?
O6 Cu2 O5 173.00(7) . . ?
O6 Cu2 O4 91.19(6) . . ?
O5 Cu2 O4 81.81(7) . . ?
O6 Cu2 N2 84.36(7) . . ?
O5 Cu2 N2 102.41(7) . . ?
O4 Cu2 N2 163.00(7) . . ?
C1 O1 Cu1 113.26(15) . . ?
C7 O2 Cu1 114.66(14) . . ?
O1 C1 C2 119.9(2) . . ?
O1 C1 C7 115.3(2) . . ?
C2 C1 C7 124.8(2) . . ?
C3 C2 C1 131.4(3) . . ?
C3 C2 H2 114.3 . . ?
C1 C2 H2 114.3 . . ?
C4 C3 C2 129.6(4) . . ?
C4 C3 H3 115.2 . . ?
C2 C3 H3 115.2 . . ?
C5 C4 C3 127.1(3) . . ?
C5 C4 H4 116.4 . . ?
C3 C4 H4 116.4 . . ?
C4 C5 C6 130.1(3) . . ?
C4 C5 H5 115.0 . . ?
C6 C5 H5 115.0 . . ?
C5 C6 C7 130.4(3) . . ?
C5 C6 H6 114.8 . . ?
C7 C6 H6 114.8 . . ?
O2 C7 C6 119.0(2) . . ?
O2 C7 C1 114.8(2) . . ?
C6 C7 C1 126.1(2) . . ?
N1 C8 C9 116.5(2) . . ?
N1 C8 C13 122.7(2) . . ?
C9 C8 C13 120.8(2) . . ?
O3 C9 C10 123.3(2) . . ?
O3 C9 C8 118.6(2) . . ?
C10 C9 C8 118.2(2) . . ?
C9 O3 Cu1 111.54(14) . . ?
C9 O3 Cu1 110.00(13) . 2_655 ?
Cu1 O3 Cu1 95.74(6) . 2_655 ?
C9 C10 C11 120.6(3) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 121.7(2) . . ?
C12 C11 H11 119.1 . . ?
C10 C11 H11 119.1 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 124.8(2) . . ?
C12 C13 C8 119.0(2) . . ?
C14 C13 C8 116.2(2) . . ?
C15 C14 C13 120.2(2) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C14 C15 C16 120.9(2) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
N1 C16 C15 120.8(2) . . ?
N1 C16 C17 119.9(2) . . ?
C15 C16 C17 119.3(2) . . ?
C16 N1 C8 119.1(2) . . ?
C16 N1 Cu1 132.70(16) . . ?
C8 N1 Cu1 107.88(14) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 O4 Cu2 113.78(14) . . ?
C24 O5 Cu2 114.33(14) . . ?
O4 C18 C19 119.3(2) . . ?
O4 C18 C24 115.2(2) . . ?
C19 C18 C24 125.4(2) . . ?
C20 C19 C18 130.7(3) . . ?
C20 C19 H19 114.7 . . ?
C18 C19 H19 114.7 . . ?
C21 C20 C19 130.1(3) . . ?
C21 C20 H20 115.0 . . ?
C19 C20 H20 115.0 . . ?
C22 C21 C20 127.1(2) . . ?
C22 C21 H21 116.5 . . ?
C20 C21 H21 116.5 . . ?
C21 C22 C23 129.5(3) . . ?
C21 C22 H22 115.2 . . ?
C23 C22 H22 115.2 . . ?
C22 C23 C24 130.9(3) . . ?
C22 C23 H23 114.6 . . ?
C24 C23 H23 114.6 . . ?
O5 C24 C23 119.2(2) . . ?
O5 C24 C18 114.5(2) . . ?
C23 C24 C18 126.2(2) . . ?
C26 O6 Cu2 112.17(14) . . ?
N2 C25 C30 123.1(2) . . ?
N2 C25 C26 116.30(19) . . ?
C30 C25 C26 120.6(2) . . ?
O6 C26 C27 123.4(2) . . ?
O6 C26 C25 118.07(19) . . ?
C27 C26 C25 118.5(2) . . ?
C26 C27 C28 120.6(2) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 121.6(2) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C30 119.9(2) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 C31 124.9(2) . . ?
C29 C30 C25 118.7(2) . . ?
C31 C30 C25 116.3(2) . . ?
C32 C31 C30 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 121.6(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
N2 C33 C32 120.3(2) . . ?
N2 C33 C34 119.5(2) . . ?
C32 C33 C34 120.2(2) . . ?
C33 N2 C25 118.9(2) . . ?
C33 N2 Cu2 132.29(18) . . ?
C25 N2 Cu2 108.14(14) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Cu1 O1 C1 C2 176.8(3) . . . . ?
Cu1 O1 C1 C7 -1.5(3) . . . . ?
O1 C1 C2 C3 176.4(5) . . . . ?
C7 C1 C2 C3 -5.5(8) . . . . ?
C1 C2 C3 C4 -0.9(10) . . . . ?
C2 C3 C4 C5 2.6(10) . . . . ?
C3 C4 C5 C6 0.8(8) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
Cu1 O2 C7 C6 172.48(18) . . . . ?
Cu1 O2 C7 C1 -6.5(3) . . . . ?
C5 C6 C7 O2 176.8(3) . . . . ?
C5 C6 C7 C1 -4.3(5) . . . . ?
O1 C1 C7 O2 5.3(3) . . . . ?
C2 C1 C7 O2 -172.8(3) . . . . ?
O1 C1 C7 C6 -173.6(2) . . . . ?
C2 C1 C7 C6 8.3(5) . . . . ?
N1 C8 C9 O3 0.5(3) . . . . ?
C13 C8 C9 O3 -179.7(2) . . . . ?
N1 C8 C9 C10 179.9(2) . . . . ?
C13 C8 C9 C10 -0.2(3) . . . . ?
C10 C9 O3 Cu1 173.54(19) . . . . ?
C8 C9 O3 Cu1 -7.0(2) . . . . ?
C10 C9 O3 Cu1 -81.5(2) . . . 2_655 ?
C8 C9 O3 Cu1 97.93(19) . . . 2_655 ?
O3 C9 C10 C11 179.0(2) . . . . ?
C8 C9 C10 C11 -0.4(4) . . . . ?
C9 C10 C11 C12 0.4(4) . . . . ?
C10 C11 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 178.6(3) . . . . ?
C11 C12 C13 C8 -0.8(4) . . . . ?
N1 C8 C13 C12 -179.3(2) . . . . ?
C9 C8 C13 C12 0.9(3) . . . . ?
N1 C8 C13 C14 1.2(3) . . . . ?
C9 C8 C13 C14 -178.7(2) . . . . ?
C12 C13 C14 C15 178.3(2) . . . . ?
C8 C13 C14 C15 -2.2(4) . . . . ?
C13 C14 C15 C16 1.7(4) . . . . ?
C14 C15 C16 N1 -0.1(4) . . . . ?
C14 C15 C16 C17 179.6(3) . . . . ?
C15 C16 N1 C8 -0.9(3) . . . . ?
C17 C16 N1 C8 179.4(2) . . . . ?
C15 C16 N1 Cu1 171.66(18) . . . . ?
C17 C16 N1 Cu1 -8.0(4) . . . . ?
C9 C8 N1 C16 -179.8(2) . . . . ?
C13 C8 N1 C16 0.4(3) . . . . ?
C9 C8 N1 Cu1 5.9(2) . . . . ?
C13 C8 N1 Cu1 -173.94(17) . . . . ?
Cu2 O4 C18 C19 174.87(17) . . . . ?
Cu2 O4 C18 C24 -5.4(2) . . . . ?
O4 C18 C19 C20 -177.9(3) . . . . ?
C24 C18 C19 C20 2.4(4) . . . . ?
C18 C19 C20 C21 -2.6(5) . . . . ?
C19 C20 C21 C22 -1.1(5) . . . . ?
C20 C21 C22 C23 2.4(5) . . . . ?
C21 C22 C23 C24 0.9(5) . . . . ?
Cu2 O5 C24 C23 -177.30(17) . . . . ?
Cu2 O5 C24 C18 2.8(2) . . . . ?
C22 C23 C24 O5 176.3(3) . . . . ?
C22 C23 C24 C18 -3.7(4) . . . . ?
O4 C18 C24 O5 1.8(3) . . . . ?
C19 C18 C24 O5 -178.5(2) . . . . ?
O4 C18 C24 C23 -178.1(2) . . . . ?
C19 C18 C24 C23 1.6(4) . . . . ?
Cu2 O6 C26 C27 172.22(18) . . . . ?
Cu2 O6 C26 C25 -7.2(2) . . . . ?
N2 C25 C26 O6 0.0(3) . . . . ?
C30 C25 C26 O6 179.0(2) . . . . ?
N2 C25 C26 C27 -179.5(2) . . . . ?
C30 C25 C26 C27 -0.5(3) . . . . ?
O6 C26 C27 C28 -179.7(2) . . . . ?
C25 C26 C27 C28 -0.3(3) . . . . ?
C26 C27 C28 C29 0.4(4) . . . . ?
C27 C28 C29 C30 0.2(4) . . . . ?
C28 C29 C30 C31 177.5(3) . . . . ?
C28 C29 C30 C25 -0.9(4) . . . . ?
N2 C25 C30 C29 -180.0(2) . . . . ?
C26 C25 C30 C29 1.0(3) . . . . ?
N2 C25 C30 C31 1.5(3) . . . . ?
C26 C25 C30 C31 -177.5(2) . . . . ?
C29 C30 C31 C32 179.7(3) . . . . ?
C25 C30 C31 C32 -1.9(4) . . . . ?
C30 C31 C32 C33 1.2(5) . . . . ?
C31 C32 C33 N2 0.0(5) . . . . ?
C31 C32 C33 C34 -179.0(3) . . . . ?
C32 C33 N2 C25 -0.4(4) . . . . ?
C34 C33 N2 C25 178.6(3) . . . . ?
C32 C33 N2 Cu2 169.2(2) . . . . ?
C34 C33 N2 Cu2 -11.8(4) . . . . ?
C30 C25 N2 C33 -0.3(3) . . . . ?
C26 C25 N2 C33 178.7(2) . . . . ?
C30 C25 N2 Cu2 -172.31(18) . . . . ?
C26 C25 N2 Cu2 6.7(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C17 H17C O2 0.96 2.40 2.902(3) 112.4 .
C32 H32 O1 0.93 2.47 3.326(3) 152.9 2_665

_refine_diff_density_max         0.381
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.059

