# Electronic Supplementary Material (ESI) for Metallomics.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1484742'
_audit_update_record             
;
2016-06-12 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 N O2'
_chemical_formula_weight         291.34

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21'

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

_cell_length_a                   9.0703(7)
_cell_length_b                   6.3214(5)
_cell_length_c                   13.3331(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.544(5)
_cell_angle_gamma                90.00
_cell_volume                     764.20(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2617
_cell_measurement_theta_min      1.53
_cell_measurement_theta_max      25.49

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             306
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9929
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         25.49
_reflns_number_total             2617
_reflns_number_gt                1617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1130P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0(3)
_refine_ls_number_reflns         2617
_refine_ls_number_parameters     202
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   0.936
_refine_ls_restrained_S_all      0.936
_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
O1 O 1.0480(3) 0.6433(4) 0.0759(2) 0.0714(8) Uani 1 1 d . . .
H1 H 1.0894 0.5544 0.1115 0.107 Uiso 1 1 calc R . .
O2 O 1.0359(3) -0.0022(4) 0.1902(2) 0.0753(8) Uani 1 1 d . . .
H2 H 1.0294 -0.1290 0.1778 0.113 Uiso 1 1 calc R . .
N1 N 0.8307(4) 0.5358(6) 0.1677(2) 0.0761(10) Uani 1 1 d . . .
C8 C 0.9174(3) 0.3615(4) 0.2110(2) 0.0365(7) Uani 1 1 d . . .
H8 H 0.9190 0.2346 0.1757 0.044 Uiso 1 1 calc R . .
C10 C 1.0857(3) 0.2109(6) 0.3329(3) 0.0536(9) Uani 1 1 d . . .
C18 C 1.2034(4) -0.1339(7) 0.3122(3) 0.0690(11) Uani 1 1 d . . .
H18 H 1.2156 -0.2571 0.2752 0.083 Uiso 1 1 calc R . .
C11 C 1.1646(4) 0.2348(6) 0.4288(3) 0.0571(10) Uani 1 1 d . . .
C16 C 1.2643(4) 0.0719(7) 0.4613(3) 0.0623(10) Uani 1 1 d . . .
C9 C 0.9920(4) 0.3717(6) 0.2952(3) 0.0542(9) Uani 1 1 d . . .
H9 H 0.9831 0.4938 0.3335 0.065 Uiso 1 1 calc R . .
C19 C 1.1044(4) 0.0240(6) 0.2741(3) 0.0578(10) Uani 1 1 d . . .
C15 C 1.3441(4) 0.0966(9) 0.5536(3) 0.0800(14) Uani 1 1 d . . .
H15 H 1.4092 -0.0089 0.5749 0.096 Uiso 1 1 calc R . .
C17 C 1.2801(4) -0.1118(7) 0.4001(3) 0.0714(11) Uani 1 1 d . . .
H17 H 1.3445 -0.2184 0.4210 0.086 Uiso 1 1 calc R . .
C12 C 1.1494(4) 0.4101(8) 0.4926(3) 0.0696(11) Uani 1 1 d . . .
H12 H 1.0835 0.5172 0.4747 0.084 Uiso 1 1 calc R . .
C13 C 1.2303(5) 0.4260(9) 0.5812(3) 0.0785(13) Uani 1 1 d . . .
H13 H 1.2192 0.5446 0.6215 0.094 Uiso 1 1 calc R . .
C7 C 0.8947(4) 0.5941(6) 0.0662(3) 0.0592(9) Uani 1 1 d . . .
H7A H 0.8811 0.4766 0.0200 0.071 Uiso 1 1 calc R . .
H7B H 0.8420 0.7151 0.0385 0.071 Uiso 1 1 calc R . .
C6 C 0.5703(4) 0.6275(7) 0.1161(3) 0.0689(11) Uani 1 1 d . . .
H6 H 0.6055 0.7587 0.0963 0.083 Uiso 1 1 calc R . .
C1 C 0.6686(4) 0.4769(6) 0.1565(2) 0.0547(9) Uani 1 1 d . . .
C2 C 0.6123(4) 0.2854(8) 0.1838(3) 0.0731(12) Uani 1 1 d . . .
H2A H 0.6755 0.1809 0.2089 0.088 Uiso 1 1 calc R . .
C14 C 1.3273(4) 0.2694(9) 0.6110(3) 0.0803(13) Uani 1 1 d . . .
H14 H 1.3813 0.2831 0.6710 0.096 Uiso 1 1 calc R . .
C5 C 0.4216(5) 0.5827(9) 0.1055(3) 0.0800(13) Uani 1 1 d . . .
H5 H 0.3577 0.6823 0.0770 0.096 Uiso 1 1 calc R . .
C4 C 0.3679(5) 0.3915(10) 0.1369(3) 0.0847(14) Uani 1 1 d . . .
H4 H 0.2673 0.3638 0.1321 0.102 Uiso 1 1 calc R . .
C3 C 0.4608(5) 0.2446(8) 0.1746(4) 0.0912(15) Uani 1 1 d . . .
H3 H 0.4242 0.1144 0.1948 0.109 Uiso 1 1 calc 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
O1 C7 1.427(4) . ?
O1 H1 0.8200 . ?
O2 C19 1.277(4) . ?
O2 H2 0.8200 . ?
N1 C8 1.463(4) . ?
N1 C1 1.520(5) . ?
N1 C7 1.532(5) . ?
C8 C9 1.297(4) . ?
C8 H8 0.9300 . ?
C10 C9 1.408(5) . ?
C10 C19 1.430(5) . ?
C10 C11 1.457(5) . ?
C18 C17 1.354(6) . ?
C18 C19 1.427(5) . ?
C18 H18 0.9300 . ?
C11 C12 1.406(6) . ?
C11 C16 1.431(5) . ?
C16 C15 1.419(6) . ?
C16 C17 1.429(6) . ?
C9 H9 0.9300 . ?
C15 C14 1.345(7) . ?
C15 H15 0.9300 . ?
C17 H17 0.9300 . ?
C12 C13 1.377(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C6 C5 1.381(6) . ?
C6 C1 1.401(6) . ?
C6 H6 0.9300 . ?
C1 C2 1.367(6) . ?
C2 C3 1.400(5) . ?
C2 H2A 0.9300 . ?
C14 H14 0.9300 . ?
C5 C4 1.373(7) . ?
C5 H5 0.9300 . ?
C4 C3 1.343(7) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?

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
C7 O1 H1 109.5 . . ?
C19 O2 H2 109.5 . . ?
C8 N1 C1 111.3(3) . . ?
C8 N1 C7 108.5(3) . . ?
C1 N1 C7 111.2(3) . . ?
C9 C8 N1 124.5(3) . . ?
C9 C8 H8 117.7 . . ?
N1 C8 H8 117.7 . . ?
C9 C10 C19 118.7(3) . . ?
C9 C10 C11 121.0(4) . . ?
C19 C10 C11 120.3(3) . . ?
C17 C18 C19 122.6(4) . . ?
C17 C18 H18 118.7 . . ?
C19 C18 H18 118.7 . . ?
C12 C11 C16 117.1(3) . . ?
C12 C11 C10 124.0(3) . . ?
C16 C11 C10 118.9(4) . . ?
C15 C16 C11 119.2(4) . . ?
C15 C16 C17 121.9(4) . . ?
C11 C16 C17 118.9(3) . . ?
C8 C9 C10 124.6(4) . . ?
C8 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
O2 C19 C18 120.5(4) . . ?
O2 C19 C10 121.7(3) . . ?
C18 C19 C10 117.8(3) . . ?
C14 C15 C16 121.3(4) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C18 C17 C16 121.5(4) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C12 C13 C14 121.2(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
O1 C7 N1 111.4(3) . . ?
O1 C7 H7A 109.4 . . ?
N1 C7 H7A 109.4 . . ?
O1 C7 H7B 109.4 . . ?
N1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C5 C6 C1 120.6(4) . . ?
C5 C6 H6 119.7 . . ?
C1 C6 H6 119.7 . . ?
C2 C1 C6 117.8(3) . . ?
C2 C1 N1 123.9(3) . . ?
C6 C1 N1 118.4(4) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C4 C5 C6 120.2(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C3 C4 C5 119.9(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 N1 C8 C9 -119.0(3) . . . . ?
C7 N1 C8 C9 118.4(3) . . . . ?
C9 C10 C11 C12 3.2(5) . . . . ?
C19 C10 C11 C12 -178.1(3) . . . . ?
C9 C10 C11 C16 -176.8(3) . . . . ?
C19 C10 C11 C16 2.0(5) . . . . ?
C12 C11 C16 C15 -1.4(5) . . . . ?
C10 C11 C16 C15 178.6(3) . . . . ?
C12 C11 C16 C17 178.3(3) . . . . ?
C10 C11 C16 C17 -1.8(5) . . . . ?
N1 C8 C9 C10 -174.2(3) . . . . ?
C19 C10 C9 C8 1.7(5) . . . . ?
C11 C10 C9 C8 -179.5(3) . . . . ?
C17 C18 C19 O2 179.0(4) . . . . ?
C17 C18 C19 C10 -0.8(6) . . . . ?
C9 C10 C19 O2 -1.8(5) . . . . ?
C11 C10 C19 O2 179.4(3) . . . . ?
C9 C10 C19 C18 178.1(3) . . . . ?
C11 C10 C19 C18 -0.7(5) . . . . ?
C11 C16 C15 C14 0.2(6) . . . . ?
C17 C16 C15 C14 -179.4(4) . . . . ?
C19 C18 C17 C16 1.1(6) . . . . ?
C15 C16 C17 C18 179.9(4) . . . . ?
C11 C16 C17 C18 0.3(6) . . . . ?
C16 C11 C12 C13 1.8(5) . . . . ?
C10 C11 C12 C13 -178.2(4) . . . . ?
C11 C12 C13 C14 -1.0(6) . . . . ?
C8 N1 C7 O1 -55.6(4) . . . . ?
C1 N1 C7 O1 -178.2(3) . . . . ?
C5 C6 C1 C2 0.6(6) . . . . ?
C5 C6 C1 N1 -179.2(3) . . . . ?
C8 N1 C1 C2 0.1(5) . . . . ?
C7 N1 C1 C2 121.1(4) . . . . ?
C8 N1 C1 C6 179.9(3) . . . . ?
C7 N1 C1 C6 -59.1(4) . . . . ?
C6 C1 C2 C3 -2.0(6) . . . . ?
N1 C1 C2 C3 177.7(4) . . . . ?
C16 C15 C14 C13 0.6(6) . . . . ?
C12 C13 C14 C15 -0.2(7) . . . . ?
C1 C6 C5 C4 1.7(6) . . . . ?
C6 C5 C4 C3 -2.5(7) . . . . ?
C5 C4 C3 C2 1.0(7) . . . . ?
C1 C2 C3 C4 1.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.49
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1568823'
_audit_update_record             
;
2017-08-12 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2
_space_group_name_Hall           '-P 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a                   5.4887(10)
_cell_length_b                   9.1052(17)
_cell_length_c                   29.861(5)
_cell_angle_alpha                81.688(5)
_cell_angle_beta                 87.621(5)
_cell_angle_gamma                83.649(5)
_cell_volume                     1467.09
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.579(3) 0.7753(18) 0.4530(6)
C2 C 0.732(3) 0.8770(18) 0.4673(6)
H2 H 0.711104 0.903065 0.496266
C3 C 0.908(3) 0.9355(18) 0.4389(6)
H3 H 1.009200 0.997705 0.449465
C4 C 0.943(3) 0.905(2) 0.3935(6)
C5 C 1.122(3) 0.967(2) 0.3651(6)
H5 H 1.226031 1.025617 0.376420
C6 C 1.149(3) 0.943(2) 0.3208(6)
H6 H 1.271882 0.984104 0.302138
C7 C 0.988(3) 0.856(2) 0.3045(6)
H7 H 1.001401 0.841560 0.274241
C8 C 0.812(3) 0.7918(19) 0.3313(6)
H8 H 0.707461 0.735128 0.319229
C9 C 0.787(3) 0.8105(19) 0.3779(6)
C10 C 0.609(3) 0.7358(19) 0.4090(6)
C11 C 0.488(3) 0.626(2) 0.3947(6)
H11 H 0.529083 0.601912 0.365890
C12 C 0.270(3) 0.396(2) 0.4084(6)
H12 H 0.390821 0.328145 0.426652
C13 C 0.333(4) 0.367(3) 0.3608(6)
C14 C 0.524(3) 0.270(3) 0.3566(7)
H14 H 0.605676 0.228562 0.382827
C15 C 0.613(3) 0.227(2) 0.3171(7)
H15 H 0.754871 0.161376 0.315921
C16 C 0.485(3) 0.282(2) 0.2795(7)
H16 H 0.534213 0.248570 0.252132
C17 C 0.283(3) 0.386(2) 0.2811(8)
H17 H 0.203851 0.428805 0.254602
C18 C 0.199(3) 0.428(2) 0.3222(8)
H18 H 0.058833 0.493877 0.324260
C19 C 0.037(2) 0.3638(19) 0.4304(5)
H19C H -0.093706 0.396487 0.409085
H19D H 0.038519 0.256741 0.438900
Cu2A Cu 0.2031(4) 0.5809(2) 0.47663(8)
N1 N 0.326(3) 0.5547(16) 0.4173(5)
O1 O 0.4233(19) 0.7190(12) 0.4850(4)
O2 O -0.0113(19) 0.4340(13) 0.4687(4)
C1 C -0.579(3) 0.2247(18) 0.5470(6)
C2 C -0.732(3) 0.1230(18) 0.5327(6)
H2 H -0.711104 0.096935 0.503734
C3 C -0.908(3) 0.0645(18) 0.5611(6)
H3 H -1.009200 0.002295 0.550535
C4 C -0.943(3) 0.095(2) 0.6065(6)
C5 C -1.122(3) 0.033(2) 0.6349(6)
H5 H -1.226031 -0.025617 0.623580
C6 C -1.149(3) 0.057(2) 0.6792(6)
H6 H -1.271882 0.015896 0.697862
C7 C -0.988(3) 0.144(2) 0.6955(6)
H7 H -1.001401 0.158440 0.725759
C8 C -0.812(3) 0.2082(19) 0.6687(6)
H8 H -0.707461 0.264872 0.680771
C9 C -0.787(3) 0.1895(19) 0.6221(6)
C10 C -0.609(3) 0.2642(19) 0.5910(6)
C11 C -0.488(3) 0.374(2) 0.6053(6)
H11 H -0.529083 0.398088 0.634110
C12 C -0.270(3) 0.604(2) 0.5916(6)
H12 H -0.390821 0.671855 0.573348
C13 C -0.333(4) 0.633(3) 0.6392(6)
C14 C -0.524(3) 0.730(3) 0.6434(7)
H14 H -0.605676 0.771438 0.617173
C15 C -0.613(3) 0.773(2) 0.6829(7)
H15 H -0.754871 0.838624 0.684079
C16 C -0.485(3) 0.718(2) 0.7205(7)
H16 H -0.534213 0.751430 0.747868
C17 C -0.283(3) 0.614(2) 0.7189(8)
H17 H -0.203851 0.571195 0.745398
C18 C -0.199(3) 0.572(2) 0.6778(8)
H18 H -0.058833 0.506123 0.675740
C19 C -0.037(2) 0.6362(19) 0.5696(5)
H19C H 0.093706 0.603513 0.590915
H19D H -0.038519 0.743259 0.561100
Cu2A Cu -0.2031(4) 0.4191(2) 0.52337(8)
N1 N -0.326(3) 0.4453(16) 0.5827(5)
O1 O -0.4233(19) 0.2810(12) 0.5150(4)
O2 O 0.0113(19) 0.5660(13) 0.5313(4)
C1A C 0.576(3) 0.772(2) 0.9547(6)
C2A C 0.731(3) 0.8766(19) 0.9681(6)
H2A H 0.710034 0.903538 0.996990
C3A C 0.906(3) 0.936(2) 0.9400(6)
H3A H 1.004569 0.998997 0.950760
C4A C 0.943(3) 0.905(2) 0.8947(6)
C5A C 1.122(3) 0.970(2) 0.8653(7)
H5A H 1.222723 1.032833 0.875927
C6A C 1.149(3) 0.943(2) 0.8213(7)
H6A H 1.273318 0.981188 0.802603
C7A C 0.989(3) 0.857(2) 0.8049(7)
H7A H 1.001829 0.842162 0.774712
C8A C 0.813(3) 0.794(2) 0.8329(6)
H8A H 0.707738 0.736915 0.820854
C9A C 0.784(3) 0.811(2) 0.8785(6)
C10A C 0.610(3) 0.740(2) 0.9084(6)
C11A C 0.484(3) 0.624(2) 0.8941(6)
H11A H 0.517576 0.602602 0.864869
C12A C 0.152(3) 0.4728(17) 0.8924(5)
H12A H 0.016838 0.542805 0.879013
C13A C 0.293(4) 0.388(2) 0.8584(8)
C14A C 0.205(4) 0.428(2) 0.8184(8)
H14A H 0.068230 0.498439 0.816270
C15A C 0.288(3) 0.379(2) 0.7797(8)
H15A H 0.206375 0.412744 0.752917
C16A C 0.495(3) 0.279(2) 0.7798(6)
H16A H 0.561056 0.247458 0.753288
C17A C 0.598(4) 0.229(2) 0.8207(7)
H17A H 0.733378 0.157513 0.822456
C18A C 0.502(4) 0.284(2) 0.8600(7)
H18A H 0.577385 0.250782 0.887487
C19A C 0.070(3) 0.3630(17) 0.9292(5)
H19A H -0.060749 0.313804 0.918724
H19B H 0.204854 0.287632 0.937984
Cu1A Cu 0.2027(4) 0.5813(3) 0.97659(8)
N1A N 0.328(3) 0.5477(18) 0.9192(5)
O1A O 0.4247(19) 0.7189(12) 0.9846(3)
O2A O -0.017(2) 0.4343(13) 0.9677(4)
C1A C -0.576(3) 0.228(2) 1.0453(6)
C2A C -0.731(3) 0.1234(19) 1.0319(6)
H2A H -0.710034 0.096462 1.003010
C3A C -0.906(3) 0.064(2) 1.0600(6)
H3A H -1.004569 0.001003 1.049240
C4A C -0.943(3) 0.095(2) 1.1053(6)
C5A C -1.122(3) 0.030(2) 1.1347(7)
H5A H -1.222723 -0.032833 1.124073
C6A C -1.149(3) 0.057(2) 1.1787(7)
H6A H -1.273318 0.018812 1.197397
C7A C -0.989(3) 0.143(2) 1.1951(7)
H7A H -1.001829 0.157838 1.225288
C8A C -0.813(3) 0.206(2) 1.1671(6)
H8A H -0.707738 0.263085 1.179146
C9A C -0.784(3) 0.189(2) 1.1215(6)
C10A C -0.610(3) 0.260(2) 1.0916(6)
C11A C -0.484(3) 0.376(2) 1.1059(6)
H11A H -0.517576 0.397398 1.135131
C12A C -0.152(3) 0.5272(17) 1.1076(5)
H12A H -0.016838 0.457195 1.120987
C13A C -0.293(4) 0.612(2) 1.1416(8)
C14A C -0.205(4) 0.572(2) 1.1816(8)
H14A H -0.068230 0.501561 1.183730
C15A C -0.288(3) 0.621(2) 1.2203(8)
H15A H -0.206375 0.587256 1.247083
C16A C -0.495(3) 0.721(2) 1.2202(6)
H16A H -0.561056 0.752542 1.246712
C17A C -0.598(4) 0.771(2) 1.1793(7)
H17A H -0.733378 0.842487 1.177544
C18A C -0.502(4) 0.716(2) 1.1400(7)
H18A H -0.577385 0.749218 1.112513
C19A C -0.070(3) 0.6370(17) 1.0708(5)
H19A H 0.060749 0.686196 1.081276
H19B H -0.204854 0.712368 1.062016
Cu1A Cu -0.2027(4) 0.4187(3) 1.02341(8)
N1A N -0.328(3) 0.4523(18) 1.0808(5)
O1A O -0.4247(19) 0.2811(12) 1.0154(3)
O2A O 0.017(2) 0.5657(13) 1.0323(4)

#END
_refine_special_details          Twin
####################################################################### 
# 
# 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_3R
_database_code_depnum_ccdc_archive 'CCDC 1910273'
loop_
_audit_author_name
_audit_author_address
'Farukh Arjmand'
;Aligarh Muslim University
India
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2020-04-28 downloaded from the CCDC.
;
_audit_creation_date             2018-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C38 H29 Cu2 N2 O4'
_chemical_formula_sum            'C38 H29 Cu2 N2 O4'
_chemical_formula_weight         704.76
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cu 0.34125 1.28947 13.33800 7.16760 5.61580 1.67350 3.58280 0.24700 11.39660
64.81260 1.19099998474
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   5.4842(6)
_cell_length_b                   9.1016(11)
_cell_length_c                   14.9285(16)
_cell_angle_alpha                81.714(4)
_cell_angle_beta                 87.655(3)
_cell_angle_gamma                83.662(4)
_cell_volume                     732.63(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.49
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1957 before and 0.0622 after correction.
The Ratio of minimum to maximum transmission is 0.8487.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.5972
_exptl_crystal_description       needle
_exptl_crystal_F_000             361.8103
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11841
_diffrn_reflns_theta_full        25.0496
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.32
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9892
_diffrn_measured_fraction_theta_max 0.9892
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.981
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                4811
_reflns_number_total             5152
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR97 (Burla et al.,  2007)'
_refine_diff_density_max         0.5173
_refine_diff_density_min         -0.4929
_refine_diff_density_rms         0.0728
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.041(13)
_refine_ls_d_res_high            0.8393
_refine_ls_d_res_low             6.1364
_refine_ls_goodness_of_fit_ref   1.0587
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    57
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5152
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.0587
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0151P)²+0.3084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0735
_refine_ls_wR_factor_ref         0.0764
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19a,H19b)
2.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C21(H21), C3(H3), C2(H2), C33(H33), C34(H34), C35(H35), C36(H36),
 C37(H37), C18(H18), C17(H17), C16(H16), C15(H15), C14(H14), C24(H24), C25(H25),
  C26(H26), C27(H27), C8(H8), C5(H5), C6(H6), C7(H7), C11(H11), C30(H30),
 C38(H38)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
Cu1 Cu 0.69791(4) 0.59515(4) 0.45325(3) 0.01363(15) Uani 1.000000 .
Cu2 Cu 0.29245(4) 0.43287(4) 0.54686(3) 0.01392(15) Uani 1.000000 .
O1 O 0.9190(4) 0.7335(3) 0.4683(2) 0.0165(10) Uani 1.000000 .
O2 O 0.4762(4) 0.4510(3) 0.4358(3) 0.0165(10) Uani 1.000000 .
O3 O 0.0704(4) 0.2963(3) 0.5296(2) 0.0157(9) Uani 1.000000 .
O4 O 0.5016(4) 0.5826(3) 0.5630(2) 0.0156(10) Uani 1.000000 .
N1 N 0.8462(5) 0.5438(4) 0.3433(3) 0.0128(9) Uani 1.000000 .
N2 N 0.1935(5) 0.4450(4) 0.6700(3) 0.0119(9) Uani 1.000000 .
C1 C 1.0747(6) 0.7837(5) 0.4068(4) 0.0127(12) Uani 1.000000 .
C2 C 1.2314(7) 0.8902(5) 0.4313(3) 0.0161(12) Uani 1.000000 .
H2 H 1.2061(7) 0.9234(5) 0.4888(3) 0.0193(14) Uiso 1.000000 R
C3 C 1.4109(7) 0.9434(5) 0.3755(4) 0.0173(12) Uani 1.000000 .
H3 H 1.5162(7) 1.0067(5) 0.3963(4) 0.0208(14) Uiso 1.000000 R
C4 C 1.4449(7) 0.9066(5) 0.2869(4) 0.0172(12) Uani 1.000000 .
C5 C 1.6277(7) 0.9670(5) 0.2261(4) 0.0203(12) Uani 1.000000 .
H5 H 1.7349(7) 1.0291(5) 0.2470(4) 0.0244(14) Uiso 1.000000 R
C6 C 1.6530(7) 0.9384(5) 0.1395(4) 0.0217(13) Uani 1.000000 .
H6 H 1.7811(7) 0.9762(5) 0.1012(4) 0.0261(15) Uiso 1.000000 R
C7 C 1.4887(7) 0.8528(5) 0.1070(4) 0.0193(12) Uani 1.000000 .
H7 H 1.5009(7) 0.8360(5) 0.0455(4) 0.0231(14) Uiso 1.000000 R
C8 C 1.3081(7) 0.7923(5) 0.1638(4) 0.0161(11) Uani 1.000000 .
H8 H 1.1956(7) 0.7363(5) 0.1402(4) 0.0193(14) Uiso 1.000000 R
C9 C 1.2879(7) 0.8118(5) 0.2547(4) 0.0131(11) Uani 1.000000 .
C10 C 1.1112(7) 0.7430(5) 0.3182(4) 0.0141(12) Uani 1.000000 .
C11 C 1.0070(6) 0.6177(5) 0.2942(3) 0.0140(10) Uani 1.000000 .
H11 H 1.0588(6) 0.5854(5) 0.2380(3) 0.0168(12) Uiso 1.000000 R
C12 C 0.7892(5) 0.3945(4) 0.3255(2) 0.0136(8) Uani 1.000000 .
H12 H 0.8906(5) 0.3182(4) 0.3673(2) 0.0163(9) Uiso 1.000000 R
C13 C 0.8490(6) 0.3604(4) 0.2304(3) 0.0122(9) Uani 1.000000 .
C14 C 1.0485(6) 0.2552(4) 0.2166(3) 0.0147(9) Uani 1.000000 .
H14 H 1.1424(6) 0.2076(4) 0.2668(3) 0.0176(11) Uiso 1.000000 R
C15 C 1.1104(7) 0.2196(5) 0.1314(3) 0.0211(11) Uani 1.000000 .
H15 H 1.2437(7) 0.1463(5) 0.1231(3) 0.0253(14) Uiso 1.000000 R
C16 C 0.9779(7) 0.2909(5) 0.0582(3) 0.0210(12) Uani 1.000000 .
H16 H 1.0219(7) 0.2682(5) -0.0009(3) 0.0251(15) Uiso 1.000000 R
C17 C 0.7830(7) 0.3944(5) 0.0704(4) 0.0299(14) Uani 1.000000 .
H17 H 0.6898(7) 0.4417(5) 0.0200(4) 0.0358(17) Uiso 1.000000 R
C18 C 0.7208(7) 0.4307(5) 0.1569(3) 0.0212(11) Uani 1.000000 .
H18 H 0.5884(7) 0.5048(5) 0.1647(3) 0.0255(13) Uiso 1.000000 R
C19 C 0.5194(7) 0.3842(5) 0.3556(3) 0.0158(11) Uani 1.000000 .
H19a H 0.4859(7) 0.2783(5) 0.3674(3) 0.0189(13) Uiso 1.000000 R
H19b H 0.4098(7) 0.4368(5) 0.3075(3) 0.0189(13) Uiso 1.000000 R
C20 C -0.0818(7) 0.2357(5) 0.5911(4) 0.0167(13) Uani 1.000000 .
C21 C -0.2324(7) 0.1378(5) 0.5611(4) 0.0171(12) Uani 1.000000 .
H21 H -0.2130(7) 0.1166(5) 0.5005(4) 0.0205(14) Uiso 1.000000 R
C22 C -0.4044(7) 0.0730(5) 0.6165(4) 0.0182(12) Uani 1.000000 .
H22 H -0.5059(7) 0.0101(5) 0.5932(4) 0.0219(15) Uiso 1.000000 R
C23 C -0.4370(7) 0.0972(5) 0.7091(4) 0.0136(11) Uani 1.000000 .
C24 C -0.6202(7) 0.0321(5) 0.7654(4) 0.0165(11) Uani 1.000000 .
H24 H -0.7264(7) -0.0271(5) 0.7413(4) 0.0198(13) Uiso 1.000000 R
C25 C -0.6471(7) 0.0532(5) 0.8545(4) 0.0197(12) Uani 1.000000 .
H25 H -0.7716(7) 0.0090(5) 0.8918(4) 0.0237(15) Uiso 1.000000 R
C26 C -0.4909(7) 0.1399(5) 0.8903(4) 0.0199(12) Uani 1.000000 .
H26 H -0.5077(7) 0.1533(5) 0.9523(4) 0.0239(14) Uiso 1.000000 R
C27 C -0.3131(7) 0.2058(5) 0.8364(4) 0.0174(11) Uani 1.000000 .
H27 H -0.2081(7) 0.2641(5) 0.8620(4) 0.0209(14) Uiso 1.000000 R
C28 C -0.2816(6) 0.1893(5) 0.7428(4) 0.0118(11) Uani 1.000000 .
C29 C -0.1027(7) 0.2655(5) 0.6812(4) 0.0125(12) Uani 1.000000 .
C30 C 0.0377(6) 0.3677(5) 0.7161(3) 0.0151(10) Uani 1.000000 .
H30 H 0.0132(6) 0.3789(5) 0.7782(3) 0.0181(12) Uiso 1.000000 R
C31 C 0.3438(5) 0.5409(4) 0.7132(2) 0.0142(8) Uani 1.000000 .
H31 H 0.4945(5) 0.4769(4) 0.7362(2) 0.0170(10) Uiso 1.000000 R
C32 C 0.2199(6) 0.6076(4) 0.7924(3) 0.0121(9) Uani 1.000000 .
C33 C 0.3182(7) 0.5711(5) 0.8777(3) 0.0210(11) Uani 1.000000 .
H33 H 0.4636(7) 0.5039(5) 0.8853(3) 0.0252(13) Uiso 1.000000 R
C34 C 0.2127(8) 0.6285(5) 0.9512(4) 0.0291(14) Uani 1.000000 .
H34 H 0.2837(8) 0.6007(5) 1.0089(4) 0.0349(17) Uiso 1.000000 R
C35 C 0.0001(7) 0.7282(5) 0.9413(4) 0.0265(14) Uani 1.000000 .
H35 H -0.0738(7) 0.7696(5) 0.9920(4) 0.0318(17) Uiso 1.000000 R
C36 C -0.1015(7) 0.7660(5) 0.8572(4) 0.0211(12) Uani 1.000000 .
H36 H -0.2479(7) 0.8323(5) 0.8500(4) 0.0253(14) Uiso 1.000000 R
C37 C 0.0106(6) 0.7067(4) 0.7821(3) 0.0153(9) Uani 1.000000 .
H37 H -0.0581(6) 0.7350(4) 0.7240(3) 0.0184(11) Uiso 1.000000 R
C38 C 0.4258(7) 0.6570(5) 0.6360(3) 0.0154(11) Uani 1.000000 .
H38 H 0.4248(7) 0.7610(5) 0.6378(3) 0.0184(13) Uiso 1.000000 R


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 Cu2 2.9925(4) . ?
Cu1 O1 1.883(3) . ?
Cu1 O2 1.935(3) . ?
Cu1 O4 1.920(3) . ?
Cu1 N1 1.898(4) . ?
Cu2 O2 1.901(3) . ?
Cu2 O3 1.884(3) . ?
Cu2 O4 1.922(3) . ?
Cu2 N2 1.911(4) . ?
O1 C1 1.296(6) . ?
O2 C19 1.419(6) . ?
O3 C20 1.319(6) . ?
O4 C38 1.390(6) . ?
N1 C11 1.305(5) . ?
N1 C12 1.490(5) . ?
N2 C30 1.282(5) . ?
N2 C31 1.490(5) . ?
C1 C2 1.457(6) . ?
C1 C10 1.425(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.349(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(8) . ?
C4 C5 1.426(7) . ?
C4 C9 1.426(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.354(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(8) . ?
C9 C10 1.455(7) . ?
C10 C11 1.427(7) . ?
C11 H11 0.9500 . ?
C12 H12 1.0000 . ?
C12 C13 1.511(5) . ?
C12 C19 1.538(5) . ?
C13 C14 1.402(5) . ?
C13 C18 1.368(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(7) . ?
C18 H18 0.9500 . ?
C19 H19a 0.9900 . ?
C19 H19b 0.9900 . ?
C20 C21 1.409(7) . ?
C20 C29 1.408(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.433(8) . ?
C23 C24 1.409(6) . ?
C23 C28 1.413(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.396(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.428(8) . ?
C28 C29 1.477(6) . ?
C29 C30 1.435(6) . ?
C30 H30 0.9500 . ?
C31 H31 1.0000 . ?
C31 C32 1.510(5) . ?
C31 C38 1.535(6) . ?
C32 C33 1.385(5) . ?
C32 C37 1.379(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.363(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.376(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.404(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu2 142.89(11) . . ?
O2 Cu1 Cu2 38.32(11) . . ?
O2 Cu1 O1 178.65(14) . . ?
O4 Cu1 Cu2 38.87(9) . . ?
O4 Cu1 O1 104.10(15) . . ?
O4 Cu1 O2 77.14(11) . . ?
N1 Cu1 Cu2 121.63(10) . . ?
N1 Cu1 O1 94.93(14) . . ?
N1 Cu1 O2 83.78(15) . . ?
N1 Cu1 O4 159.96(13) . . ?
O2 Cu2 Cu1 39.14(9) . . ?
O3 Cu2 Cu1 142.06(11) . . ?
O3 Cu2 O2 102.94(15) . . ?
O4 Cu2 Cu1 38.82(10) . . ?
O4 Cu2 O2 77.91(11) . . ?
O4 Cu2 O3 176.23(12) . . ?
N2 Cu2 Cu1 122.91(10) . . ?
N2 Cu2 O2 161.53(13) . . ?
N2 Cu2 O3 94.96(14) . . ?
N2 Cu2 O4 84.52(14) . . ?
C1 O1 Cu1 124.9(3) . . ?
Cu2 O2 Cu1 102.54(17) . . ?
C19 O2 Cu1 115.3(3) . . ?
C19 O2 Cu2 141.5(3) . . ?
C20 O3 Cu2 126.4(3) . . ?
Cu2 O4 Cu1 102.31(16) . . ?
C38 O4 Cu1 143.5(3) . . ?
C38 O4 Cu2 112.4(2) . . ?
C11 N1 Cu1 125.2(3) . . ?
C12 N1 Cu1 112.1(2) . . ?
C12 N1 C11 122.1(4) . . ?
C30 N2 Cu2 125.6(3) . . ?
C31 N2 Cu2 112.3(2) . . ?
C31 N2 C30 121.6(4) . . ?
C2 C1 O1 116.8(5) . . ?
C10 C1 O1 126.5(4) . . ?
C10 C1 C2 116.7(4) . . ?
H2 C2 C1 118.7(3) . . ?
C3 C2 C1 122.5(5) . . ?
C3 C2 H2 118.7(3) . . ?
H3 C3 C2 119.4(3) . . ?
C4 C3 C2 121.2(4) . . ?
C4 C3 H3 119.4(3) . . ?
C5 C4 C3 121.6(5) . . ?
C9 C4 C3 120.1(4) . . ?
C9 C4 C5 118.2(5) . . ?
H5 C5 C4 119.0(3) . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5 119.0(3) . . ?
H6 C6 C5 120.3(3) . . ?
C7 C6 C5 119.3(4) . . ?
C7 C6 H6 120.3(3) . . ?
H7 C7 C6 119.8(3) . . ?
C8 C7 C6 120.4(5) . . ?
C8 C7 H7 119.8(3) . . ?
H8 C8 C7 119.3(3) . . ?
C9 C8 C7 121.4(4) . . ?
C9 C8 H8 119.3(3) . . ?
C8 C9 C4 118.4(4) . . ?
C10 C9 C4 118.2(5) . . ?
C10 C9 C8 123.4(4) . . ?
C9 C10 C1 120.8(4) . . ?
C11 C10 C1 120.9(4) . . ?
C11 C10 C9 117.5(4) . . ?
C10 C11 N1 125.1(4) . . ?
H11 C11 N1 117.4(3) . . ?
H11 C11 C10 117.4(3) . . ?
H12 C12 N1 106.98(18) . . ?
C13 C12 N1 115.3(3) . . ?
C13 C12 H12 106.98(18) . . ?
C19 C12 N1 105.8(3) . . ?
C19 C12 H12 107.0(2) . . ?
C19 C12 C13 114.3(3) . . ?
C14 C13 C12 118.7(4) . . ?
C18 C13 C12 122.8(3) . . ?
C18 C13 C14 118.5(4) . . ?
H14 C14 C13 119.5(3) . . ?
C15 C14 C13 121.0(4) . . ?
C15 C14 H14 119.5(2) . . ?
H15 C15 C14 120.2(2) . . ?
C16 C15 C14 119.6(4) . . ?
C16 C15 H15 120.2(3) . . ?
H16 C16 C15 119.9(3) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16 119.9(3) . . ?
H17 C17 C16 119.9(3) . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9(2) . . ?
C17 C18 C13 120.5(4) . . ?
H18 C18 C13 119.7(2) . . ?
H18 C18 C17 119.7(2) . . ?
C12 C19 O2 108.2(3) . . ?
H19a C19 O2 110.1(2) . . ?
H19a C19 C12 110.1(2) . . ?
H19b C19 O2 110.1(2) . . ?
H19b C19 C12 110.1(2) . . ?
H19b C19 H19a 108.4 . . ?
C21 C20 O3 115.6(5) . . ?
C29 C20 O3 124.2(4) . . ?
C29 C20 C21 120.2(5) . . ?
H21 C21 C20 119.2(3) . . ?
C22 C21 C20 121.6(5) . . ?
C22 C21 H21 119.2(3) . . ?
H22 C22 C21 119.1(3) . . ?
C23 C22 C21 121.7(5) . . ?
C23 C22 H22 119.1(2) . . ?
C24 C23 C22 121.2(4) . . ?
C28 C23 C22 118.3(4) . . ?
C28 C23 C24 120.5(5) . . ?
H24 C24 C23 119.6(3) . . ?
C25 C24 C23 120.9(5) . . ?
C25 C24 H24 119.6(3) . . ?
H25 C25 C24 120.1(3) . . ?
C26 C25 C24 119.7(4) . . ?
C26 C25 H25 120.1(3) . . ?
H26 C26 C25 119.8(3) . . ?
C27 C26 C25 120.3(5) . . ?
C27 C26 H26 119.8(3) . . ?
H27 C27 C26 119.1(3) . . ?
C28 C27 C26 121.8(4) . . ?
C28 C27 H27 119.1(2) . . ?
C27 C28 C23 116.6(4) . . ?
C29 C28 C23 119.9(5) . . ?
C29 C28 C27 123.5(4) . . ?
C28 C29 C20 118.2(4) . . ?
C30 C29 C20 123.5(4) . . ?
C30 C29 C28 118.2(5) . . ?
C29 C30 N2 125.2(5) . . ?
H30 C30 N2 117.4(3) . . ?
H30 C30 C29 117.4(3) . . ?
H31 C31 N2 107.28(18) . . ?
C32 C31 N2 114.9(3) . . ?
C32 C31 H31 107.28(19) . . ?
C38 C31 N2 105.6(3) . . ?
C38 C31 H31 107.28(19) . . ?
C38 C31 C32 114.0(3) . . ?
C33 C32 C31 120.0(3) . . ?
C37 C32 C31 121.6(4) . . ?
C37 C32 C33 118.4(4) . . ?
H33 C33 C32 119.0(2) . . ?
C34 C33 C32 122.0(4) . . ?
C34 C33 H33 119.0(3) . . ?
H34 C34 C33 120.1(3) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1(3) . . ?
H35 C35 C34 120.4(3) . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 H35 120.4(2) . . ?
H36 C36 C35 119.9(2) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9(2) . . ?
C36 C37 C32 120.2(4) . . ?
H37 C37 C32 119.9(3) . . ?
H37 C37 C36 119.9(2) . . ?
C31 C38 O4 107.7(3) . . ?
H38 C38 O4 126.2(2) . . ?
H38 C38 C31 126.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
