# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_Cu2_bpypz2_DCNE2
_database_code_depnum_ccdc_archive 'CCDC 1886952'
loop_
_audit_author_name
_audit_author_address
'Ryuta Ishikawa'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C38 H28 Cu2 N12 O4'
_chemical_formula_moiety         'C38 H28 Cu2 N12 O4'
_chemical_formula_weight         843.81
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.1083(5)
_cell_length_b                   10.3884(6)
_cell_length_c                   11.9430(8)
_cell_angle_alpha                108.3940(19)
_cell_angle_beta                 95.407(2)
_cell_angle_gamma                108.6530(14)
_cell_volume                     882.89(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7270
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             430.00
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.718
_exptl_absorpt_correction_T_max  0.881

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            8849
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4047
_reflns_number_gt                3372
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0338
_refine_ls_wR_factor_ref         0.0826
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4047
_refine_ls_number_parameters     254
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0278P)²+0.8604P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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
Cu1 Cu 1.10939(4) 0.61213(3) 0.17751(2) 0.01795(9) Uani 1.0 2 d . . .
O1 O 1.0116(2) 1.11445(18) 0.15972(15) 0.0239(4) Uani 1.0 2 d . . .
O2 O 1.2575(3) 1.32116(18) 0.22522(16) 0.0264(4) Uani 1.0 2 d . . .
N1 N 0.9767(3) 0.5994(2) 0.31597(17) 0.0202(4) Uani 1.0 2 d . . .
N2 N 0.8659(3) 0.4927(2) 0.08376(17) 0.0178(4) Uani 1.0 2 d . . .
N3 N 0.7914(3) 0.4249(2) -0.03395(16) 0.0181(4) Uani 1.0 2 d . . .
N4 N 0.6155(3) 0.2794(2) -0.25533(17) 0.0196(4) Uani 1.0 2 d . . .
N5 N 1.1076(3) 0.8359(3) 0.2086(2) 0.0265(5) Uani 1.0 2 d . . .
N6 N 1.6007(3) 1.2127(3) 0.3542(2) 0.0350(6) Uani 1.0 2 d . . .
C1 C 1.0418(4) 0.6559(3) 0.4352(3) 0.0298(6) Uani 1.0 2 d . . .
C2 C 0.9356(4) 0.6593(3) 0.5192(3) 0.0342(7) Uani 1.0 2 d . . .
C3 C 0.7525(4) 0.6000(3) 0.4793(3) 0.0275(6) Uani 1.0 2 d . . .
C4 C 0.6815(3) 0.5376(3) 0.3562(2) 0.0225(5) Uani 1.0 2 d . . .
C5 C 0.7959(3) 0.5391(3) 0.2771(2) 0.0178(5) Uani 1.0 2 d . . .
C6 C 0.7351(3) 0.4740(3) 0.1462(2) 0.0172(5) Uani 1.0 2 d . . .
C7 C 0.5711(3) 0.3908(3) 0.0664(2) 0.0188(5) Uani 1.0 2 d . . .
C8 C 0.6137(3) 0.3630(3) -0.0468(2) 0.0171(5) Uani 1.0 2 d . . .
C9 C 0.5140(3) 0.2780(3) -0.1710(2) 0.0181(5) Uani 1.0 2 d . . .
C10 C 0.3317(3) 0.1982(3) -0.2017(3) 0.0239(5) Uani 1.0 2 d . . .
C11 C 0.2503(4) 0.1144(3) -0.3214(3) 0.0277(6) Uani 1.0 2 d . . .
C12 C 0.3528(4) 0.1138(3) -0.4079(3) 0.0277(6) Uani 1.0 2 d . . .
C13 C 0.5338(4) 0.1977(3) -0.3710(3) 0.0261(6) Uani 1.0 2 d . . .
C14 C 1.1788(3) 0.9582(3) 0.2262(2) 0.0214(5) Uani 1.0 2 d . . .
C15 C 1.4535(4) 1.1675(3) 0.3075(3) 0.0229(5) Uani 1.0 2 d . . .
C16 C 1.2697(3) 1.1076(3) 0.2506(2) 0.0201(5) Uani 1.0 2 d . . .
C17 C 1.1858(3) 1.1931(3) 0.2124(2) 0.0198(5) Uani 1.0 2 d . . .
C18 C 0.9153(4) 1.1892(3) 0.1131(3) 0.0304(6) Uani 1.0 2 d . . .
C19 C 0.7253(4) 1.0856(3) 0.0648(3) 0.0301(6) Uani 1.0 2 d . . .
H1 H 1.1675 0.6957 0.4638 0.0358 Uiso 1.0 2 calc R . .
H2 H 0.9878 0.7019 0.6033 0.0411 Uiso 1.0 2 calc R . .
H3 H 0.6767 0.6021 0.5353 0.0330 Uiso 1.0 2 calc R . .
H4 H 0.5560 0.4943 0.3264 0.0270 Uiso 1.0 2 calc R . .
H7 H 0.4568 0.3602 0.0848 0.0225 Uiso 1.0 2 calc R . .
H10 H 0.2638 0.2012 -0.1410 0.0286 Uiso 1.0 2 calc R . .
H11 H 0.1260 0.0582 -0.3440 0.0333 Uiso 1.0 2 calc R . .
H12 H 0.3001 0.0569 -0.4908 0.0332 Uiso 1.0 2 calc R . .
H13 H 0.6033 0.1972 -0.4308 0.0313 Uiso 1.0 2 calc R . .
H18A H 0.9665 1.2163 0.0481 0.0365 Uiso 1.0 2 calc R . .
H18B H 0.9227 1.2792 0.1783 0.0365 Uiso 1.0 2 calc R . .
H19A H 0.6753 1.0619 0.1306 0.0361 Uiso 1.0 2 calc R . .
H19B H 0.7202 0.9960 0.0020 0.0361 Uiso 1.0 2 calc R . .
H19C H 0.6560 1.1313 0.0302 0.0361 Uiso 1.0 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'


#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Cu1 N1 2.072(3) yes . .
Cu1 N2 1.9575(17) yes . .
Cu1 N3 1.943(2) yes . 2_765
Cu1 N4 2.1095(18) yes . 2_765
Cu1 N5 2.241(3) yes . .
O1 C17 1.352(3) yes . .
O1 C18 1.450(4) yes . .
O2 C17 1.221(3) yes . .
N1 C1 1.336(3) yes . .
N1 C5 1.363(3) yes . .
N2 N3 1.334(3) yes . .
N2 C6 1.352(4) yes . .
N3 C8 1.348(3) yes . .
N4 C9 1.360(4) yes . .
N4 C13 1.340(3) yes . .
N5 C14 1.153(4) yes . .
N6 C15 1.143(4) yes . .
C1 C2 1.382(5) yes . .
C1 H1 0.9500 yes . .
C2 C3 1.381(4) yes . .
C2 H2 0.9500 yes . .
C3 C4 1.383(4) yes . .
C3 H3 0.9500 yes . .
C4 C5 1.386(4) yes . .
C4 H4 0.9500 yes . .
C5 C6 1.455(3) yes . .
C6 C7 1.389(3) yes . .
C7 C8 1.391(4) yes . .
C7 H7 0.9500 yes . .
C8 C9 1.458(3) yes . .
C9 C10 1.389(3) yes . .
C10 C11 1.380(4) yes . .
C10 H10 0.9500 yes . .
C11 C12 1.385(4) yes . .
C11 H11 0.9500 yes . .
C12 C13 1.388(4) yes . .
C12 H12 0.9500 yes . .
C13 H13 0.9500 yes . .
C14 C16 1.407(4) yes . .
C15 C16 1.421(4) yes . .
C16 C17 1.429(5) yes . .
C18 C19 1.498(4) yes . .
C18 H18A 0.9800 yes . .
C18 H18B 0.9800 yes . .
C19 H19A 0.9800 yes . .
C19 H19B 0.9800 yes . .
C19 H19C 0.9800 yes . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N1 Cu1 N2 79.75(8) yes . . .
N1 Cu1 N3 166.72(8) yes . . 2_765
N1 Cu1 N4 107.75(8) yes . . 2_765
N1 Cu1 N5 90.46(9) yes . . .
N2 Cu1 N3 92.35(8) yes . . 2_765
N2 Cu1 N4 170.81(9) yes . . 2_765
N2 Cu1 N5 100.17(9) yes . . .
N3 Cu1 N4 79.26(8) yes 2_765 . 2_765
N3 Cu1 N5 101.52(10) yes 2_765 . .
N4 Cu1 N5 85.31(9) yes 2_765 . .
C17 O1 C18 115.9(2) yes . . .
Cu1 N1 C1 129.23(17) yes . . .
Cu1 N1 C5 113.01(16) yes . . .
C1 N1 C5 117.3(3) yes . . .
Cu1 N2 N3 134.51(16) yes . . .
Cu1 N2 C6 117.13(14) yes . . .
N3 N2 C6 108.32(17) yes . . .
Cu1 N3 N2 132.77(15) yes 2_765 . .
Cu1 N3 C8 118.45(14) yes 2_765 . .
N2 N3 C8 108.50(19) yes . . .
Cu1 N4 C9 112.62(14) yes 2_765 . .
Cu1 N4 C13 129.16(18) yes 2_765 . .
C9 N4 C13 117.47(19) yes . . .
Cu1 N5 C14 151.7(3) yes . . .
N1 C1 C2 123.4(3) yes . . .
N1 C1 H1 118.4 yes . . .
C2 C1 H1 118.3 yes . . .
C1 C2 C3 119.0(3) yes . . .
C2 C3 C4 118.8(3) yes . . .
C3 C4 C5 119.1(3) yes . . .
C3 C2 H2 120.4 yes . . .
C1 C2 H2 120.5 yes . . .
C2 C3 H3 120.7 yes . . .
C4 C3 H3 120.6 yes . . .
C5 C4 H4 120.5 yes . . .
C5 C4 H4 120.5 yes . . .
C3 C4 H4 120.4 yes . . .
C8 C7 H7 128.2 yes . . .
C6 C7 H7 128.1 yes . . .
C9 C10 H10 120.3 yes . . .
C11 C10 H10 120.4 yes . . .
C11 C10 H10 120.4 yes . . .
C10 C11 H11 120.5 yes . . .
C10 C11 H11 120.5 yes . . .
C12 C11 H11 120.6 yes . . .
C11 C12 H12 120.6 yes . . .
C13 C12 H12 120.7 yes . . .
N1 C5 C4 122.4(2) yes . . .
N1 C5 C6 114.1(2) yes . . .
C4 C5 C6 123.4(2) yes . . .
N2 C6 C5 114.95(18) yes . . .
N2 C6 C7 109.7(2) yes . . .
C5 C6 C7 135.3(3) yes . . .
C6 C7 C8 103.7(2) yes . . .
N3 C8 C7 109.72(18) yes . . .
N3 C8 C9 115.0(2) yes . . .
C7 C8 C9 135.1(2) yes . . .
N4 C9 C8 114.30(18) yes . . .
N4 C9 C10 122.27(19) yes . . .
C8 C9 C10 123.4(3) yes . . .
C9 C10 C11 119.3(3) yes . . .
C10 C11 C12 118.9(2) yes . . .
C11 C12 C13 118.7(3) yes . . .
N4 C13 C12 123.3(3) yes . . .
N5 C14 C16 178.3(3) yes . . .
N6 C15 C16 178.2(4) yes . . .
N4 C13 H13 118.4 yes . . .
C12 C13 H13 118.3 yes . . .
C14 C16 C15 116.7(3) yes . . .
C14 C16 C17 122.0(2) yes . . .
C15 C16 C17 121.2(3) yes . . .
O1 C17 O2 122.7(3) yes . . .
O1 C17 C16 111.3(2) yes . . .
O2 C17 C16 125.9(2) yes . . .
O1 C18 C19 106.9(3) yes . . .
N4 C13 H13 118.4 yes . . .
O1 C18 H18A 110.3 yes . . .
O1 C18 H18B 110.3 yes . . .
C19 C18 H18A 110.4 yes . . .
C19 C18 H18B 110.3 yes . . .
H18A C18 H18B 108.6 yes . . .
C18 C19 H19A 109.5 yes . . .
C18 C19 H19B 109.5 yes . . .
C18 C19 H19B 109.4 yes . . .
H19A C19 H19B 109.5 yes . . .
H19A C19 H19C 109.5 yes . . .
H19B C19 H19C 109.5 yes . . .

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================



_exptl_crystal_recrystallization_method 'Liquid-liquid slow diffusion technique'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Cu2_bpypz2_DCNM2
_database_code_depnum_ccdc_archive 'CCDC 1886953'
loop_
_audit_author_name
_audit_author_address
'Ryuta Ishikawa'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C36 H24 Cu2 N12 O4'
_chemical_formula_moiety         'C36 H24 Cu2 N12 O4'
_chemical_formula_weight         815.76
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   23.2726(12)
_cell_length_b                   9.8774(4)
_cell_length_c                   15.2044(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 112.3013(15)
_cell_angle_gamma                90.0000
_cell_volume                     3233.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13849
_cell_measurement_theta_min      3.36
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656.00
_exptl_absorpt_coefficient_mu    1.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_T_max  0.871

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            15452
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.360
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             3706
_reflns_number_gt                3424
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0286
_refine_ls_R_factor_gt           0.0262
_refine_ls_wR_factor_ref         0.0680
_refine_ls_wR_factor_gt          0.0666
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3706
_refine_ls_number_parameters     245
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0345P)²+3.1747P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.40915(2) 0.39695(2) 0.72328(2) 0.01887(7) Uani 1 1 d . . . . .
O1 O 0.43957(6) 0.92427(12) 0.64875(9) 0.0300(3) Uani 1 1 d . . . . .
O2 O 0.40303(6) 1.10512(12) 0.70333(10) 0.0320(3) Uani 1 1 d . . . . .
N1 N 0.33904(6) 0.40219(13) 0.59117(9) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.45722(6) 0.38641(13) 0.64241(9) 0.0188(3) Uani 1 1 d . . . . .
N3 N 0.51769(6) 0.37453(13) 0.66096(9) 0.0187(2) Uani 1 1 d . . . . .
N4 N 0.63208(6) 0.34195(13) 0.68011(9) 0.0193(2) Uani 1 1 d . . . . .
N5 N 0.39837(8) 0.62724(15) 0.73681(11) 0.0313(3) Uani 1 1 d . . . . .
N6 N 0.33398(8) 0.96064(18) 0.85925(13) 0.0395(4) Uani 1 1 d . . . . .
C1 C 0.27902(7) 0.43069(17) 0.57004(11) 0.0234(3) Uani 1 1 d . . . . .
H1 H 0.2660 0.4524 0.6205 0.028 Uiso 1 1 calc R U . . .
C2 C 0.23491(7) 0.42996(17) 0.47795(12) 0.0265(3) Uani 1 1 d . . . . .
H2 H 0.1926 0.4493 0.4658 0.032 Uiso 1 1 calc R U . . .
C3 C 0.25397(8) 0.40047(16) 0.40418(12) 0.0259(3) Uani 1 1 d . . . . .
H3 H 0.2247 0.3974 0.3405 0.031 Uiso 1 1 calc R U . . .
C4 C 0.31646(8) 0.37548(16) 0.42438(11) 0.0230(3) Uani 1 1 d . . . . .
H4 H 0.3305 0.3567 0.3746 0.028 Uiso 1 1 calc R U . . .
C5 C 0.35817(7) 0.37835(14) 0.51831(11) 0.0190(3) Uani 1 1 d . . . . .
C6 C 0.42547(7) 0.36493(15) 0.54868(10) 0.0184(3) Uani 1 1 d . . . . .
C7 C 0.46742(7) 0.33915(15) 0.50478(10) 0.0200(3) Uani 1 1 d . . . . .
H7 H 0.4586 0.3209 0.4396 0.024 Uiso 1 1 calc R U . . .
C8 C 0.52519(7) 0.34652(15) 0.57933(10) 0.0184(3) Uani 1 1 d . . . . .
C9 C 0.58977(7) 0.32696(14) 0.58983(10) 0.0192(3) Uani 1 1 d . . . . .
C10 C 0.60712(8) 0.29296(17) 0.51462(11) 0.0240(3) Uani 1 1 d . . . . .
H10 H 0.5769 0.2875 0.4516 0.029 Uiso 1 1 calc R U . . .
C11 C 0.66920(8) 0.26708(17) 0.53304(12) 0.0277(3) Uani 1 1 d . . . . .
H11 H 0.6820 0.2420 0.4830 0.033 Uiso 1 1 calc R U . . .
C12 C 0.71212(8) 0.27817(17) 0.62506(12) 0.0273(3) Uani 1 1 d . . . . .
H12 H 0.7548 0.2596 0.6394 0.033 Uiso 1 1 calc R U . . .
C13 C 0.69185(7) 0.31679(16) 0.69602(11) 0.0235(3) Uani 1 1 d . . . . .
H13 H 0.7217 0.3259 0.7590 0.028 Uiso 1 1 calc R U . . .
C14 C 0.39517(7) 0.74343(16) 0.74143(11) 0.0223(3) Uani 1 1 d . . . . .
C15 C 0.38845(7) 0.88384(15) 0.74971(12) 0.0230(3) Uani 1 1 d . . . . .
C16 C 0.35860(8) 0.92754(16) 0.81015(12) 0.0258(3) Uani 1 1 d . . . . .
C17 C 0.41025(7) 0.98308(16) 0.70052(11) 0.0226(3) Uani 1 1 d . . . . .
C18 C 0.46149(9) 1.0148(2) 0.59405(13) 0.0352(4) Uani 1 1 d . . . . .
H18A H 0.4867 1.0863 0.6355 0.042 Uiso 1 1 calc R U . . .
H18B H 0.4259 1.0555 0.5431 0.042 Uiso 1 1 calc R U . . .
H18C H 0.4867 0.9642 0.5663 0.042 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 1.9420(13) 2_656 ?
Cu1 N2 1.9539(13) . ?
Cu1 N1 2.0523(13) . ?
Cu1 N4 2.1080(12) 2_656 ?
Cu1 N5 2.3062(15) . ?
O1 C17 1.353(2) . ?
O1 C18 1.440(2) . ?
O2 C17 1.220(2) . ?
N1 C1 1.339(2) . ?
N1 C5 1.3620(19) . ?
N2 N3 1.3312(17) . ?
N2 C6 1.3502(19) . ?
N3 C8 1.3462(18) . ?
N3 Cu1 1.9420(13) 2_656 ?
N4 C13 1.3416(19) . ?
N4 C9 1.360(2) . ?
N4 Cu1 2.1079(12) 2_656 ?
N5 C14 1.154(2) . ?
N6 C16 1.148(2) . ?
C1 C2 1.387(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.390(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.461(2) . ?
C6 C7 1.399(2) . ?
C7 C8 1.393(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.463(2) . ?
C9 C10 1.391(2) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.407(2) . ?
C15 C16 1.413(2) . ?
C15 C17 1.437(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N2 92.86(5) 2_656 . ?
N3 Cu1 N1 171.06(5) 2_656 . ?
N2 Cu1 N1 79.51(5) . . ?
N3 Cu1 N4 79.25(5) 2_656 2_656 ?
N2 Cu1 N4 160.99(5) . 2_656 ?
N1 Cu1 N4 106.58(5) . 2_656 ?
N3 Cu1 N5 96.85(6) 2_656 . ?
N2 Cu1 N5 102.50(5) . . ?
N1 Cu1 N5 89.40(5) . . ?
N4 Cu1 N5 95.64(5) 2_656 . ?
C17 O1 C18 115.90(14) . . ?
C1 N1 C5 118.32(13) . . ?
C1 N1 Cu1 127.56(11) . . ?
C5 N1 Cu1 114.07(10) . . ?
N3 N2 C6 108.72(12) . . ?
N3 N2 Cu1 133.07(10) . . ?
C6 N2 Cu1 117.25(10) . . ?
N2 N3 C8 108.62(12) . . ?
N2 N3 Cu1 132.43(10) . 2_656 ?
C8 N3 Cu1 118.90(10) . 2_656 ?
C13 N4 C9 117.76(13) . . ?
C13 N4 Cu1 129.58(11) . 2_656 ?
C9 N4 Cu1 112.62(10) . 2_656 ?
C14 N5 Cu1 176.48(15) . . ?
N1 C1 C2 123.11(15) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.48(15) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.24(15) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 119.20(15) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 121.54(14) . . ?
N1 C5 C6 113.62(13) . . ?
C4 C5 C6 124.74(14) . . ?
N2 C6 C7 109.30(13) . . ?
N2 C6 C5 114.27(13) . . ?
C7 C6 C5 136.39(14) . . ?
C8 C7 C6 103.59(12) . . ?
C8 C7 H7 128.2 . . ?
C6 C7 H7 128.2 . . ?
N3 C8 C7 109.77(13) . . ?
N3 C8 C9 114.45(13) . . ?
C7 C8 C9 135.75(13) . . ?
N4 C9 C10 122.09(14) . . ?
N4 C9 C8 114.60(12) . . ?
C10 C9 C8 123.30(14) . . ?
C11 C10 C9 118.92(15) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 119.18(14) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 118.81(15) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
N4 C13 C12 123.16(15) . . ?
N4 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N5 C14 C15 176.34(18) . . ?
C14 C15 C16 117.26(15) . . ?
C14 C15 C17 123.55(14) . . ?
C16 C15 C17 119.19(14) . . ?
N6 C16 C15 178.74(19) . . ?
O2 C17 O1 123.46(15) . . ?
O2 C17 C15 125.10(15) . . ?
O1 C17 C15 111.44(13) . . ?
O1 C18 H18A 109.5 . . ?
O1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
C6 N2 N3 C8 0.50(16) . . . . ?
Cu1 N2 N3 C8 168.62(11) . . . . ?
C6 N2 N3 Cu1 177.69(11) . . . 2_656 ?
Cu1 N2 N3 Cu1 -14.2(2) . . . 2_656 ?
C5 N1 C1 C2 3.6(2) . . . . ?
Cu1 N1 C1 C2 -179.21(12) . . . . ?
N1 C1 C2 C3 -1.1(2) . . . . ?
C1 C2 C3 C4 -1.3(2) . . . . ?
C2 C3 C4 C5 1.1(2) . . . . ?
C1 N1 C5 C4 -3.7(2) . . . . ?
Cu1 N1 C5 C4 178.68(11) . . . . ?
C1 N1 C5 C6 172.86(13) . . . . ?
Cu1 N1 C5 C6 -4.75(15) . . . . ?
C3 C4 C5 N1 1.4(2) . . . . ?
C3 C4 C5 C6 -174.74(14) . . . . ?
N3 N2 C6 C7 -0.50(17) . . . . ?
Cu1 N2 C6 C7 -170.76(10) . . . . ?
N3 N2 C6 C5 -178.59(12) . . . . ?
Cu1 N2 C6 C5 11.15(17) . . . . ?
N1 C5 C6 N2 -3.76(18) . . . . ?
C4 C5 C6 N2 172.69(14) . . . . ?
N1 C5 C6 C7 178.86(16) . . . . ?
C4 C5 C6 C7 -4.7(3) . . . . ?
N2 C6 C7 C8 0.29(16) . . . . ?
C5 C6 C7 C8 177.77(17) . . . . ?
N2 N3 C8 C7 -0.31(17) . . . . ?
Cu1 N3 C8 C7 -177.94(10) 2_656 . . . ?
N2 N3 C8 C9 -178.37(12) . . . . ?
Cu1 N3 C8 C9 4.00(17) 2_656 . . . ?
C6 C7 C8 N3 0.01(17) . . . . ?
C6 C7 C8 C9 177.47(16) . . . . ?
C13 N4 C9 C10 -3.0(2) . . . . ?
Cu1 N4 C9 C10 178.99(12) 2_656 . . . ?
C13 N4 C9 C8 175.76(13) . . . . ?
Cu1 N4 C9 C8 -2.29(15) 2_656 . . . ?
N3 C8 C9 N4 -0.84(19) . . . . ?
C7 C8 C9 N4 -178.22(16) . . . . ?
N3 C8 C9 C10 177.86(14) . . . . ?
C7 C8 C9 C10 0.5(3) . . . . ?
N4 C9 C10 C11 3.2(2) . . . . ?
C8 C9 C10 C11 -175.40(15) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C9 N4 C13 C12 0.7(2) . . . . ?
Cu1 N4 C13 C12 178.41(12) 2_656 . . . ?
C11 C12 C13 N4 1.2(3) . . . . ?
C18 O1 C17 O2 -1.2(2) . . . . ?
C18 O1 C17 C15 178.03(14) . . . . ?
C14 C15 C17 O2 177.02(16) . . . . ?
C16 C15 C17 O2 -3.1(3) . . . . ?
C14 C15 C17 O1 -2.2(2) . . . . ?
C16 C15 C17 O1 177.73(14) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================





_exptl_crystal_recrystallization_method 'Liquid-liquid slow diffusion technique'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Cu4_bpypz4_TCVA4
_database_code_depnum_ccdc_archive 'CCDC 1886954'
loop_
_audit_author_name
_audit_author_address
'Ryuta Ishikawa'
;Fukuoka University
Japan
;
_audit_update_record             
;
2018-12-22 deposited with the CCDC.	2019-02-13 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C72 H36 Cu4 N28 O4'
_chemical_formula_moiety         'C62 H36 Cu4 N22 O2, 2(C5 N3 O)'
_chemical_formula_weight         1611.45
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.989(3)
_cell_length_b                   28.100(6)
_cell_length_c                   11.059(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.434(2)
_cell_angle_gamma                90.0000
_cell_volume                     3220.3(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8851
_cell_measurement_theta_min      3.14
_cell_measurement_theta_max      27.65
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1624.00
_exptl_absorpt_coefficient_mu    1.382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.759

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      200
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            35330
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_theta_max         27.557
_diffrn_reflns_theta_min         3.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7380
_reflns_number_gt                6511
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0429
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0930
_refine_ls_wR_factor_gt          0.0892
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7380
_refine_ls_number_parameters     530
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0450P)²+1.5032P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.78837(2) 0.42319(2) 0.93193(2) 0.02800(8) Uani 1 1 d . . . . .
Cu2 Cu 0.82376(2) 0.56103(2) 0.85444(2) 0.02804(8) Uani 1 1 d . . . . .
O1 O 0.5949(3) 0.41386(11) 0.7641(3) 0.0314(9) Uiso 0.7 1 d . . P . .
O2 O 0.3606(7) 0.4493(3) 0.3291(7) 0.0244(19) Uiso 0.3 1 d . . P . .
O3 O 0.34552(19) 0.32522(7) 0.40495(17) 0.0506(5) Uani 1 1 d . . . . .
N1 N 0.86918(17) 0.36615(6) 0.86656(17) 0.0304(4) Uani 1 1 d . . . . .
N2 N 0.89344(16) 0.45700(6) 0.84946(17) 0.0282(4) Uani 1 1 d . . . . .
N3 N 0.90541(16) 0.50286(6) 0.82420(17) 0.0287(4) Uani 1 1 d . . . . .
N4 N 0.93373(17) 0.58816(7) 0.74890(18) 0.0310(4) Uani 1 1 d . . . . .
N5 N 0.75909(18) 0.61881(7) 0.93538(17) 0.0327(4) Uani 1 1 d . . . . .
N6 N 0.74922(17) 0.52805(6) 0.96785(17) 0.0289(4) Uani 1 1 d . . . . .
N7 N 0.73821(17) 0.48217(6) 0.99390(17) 0.0294(4) Uani 1 1 d . . . . .
N8 N 0.71063(17) 0.39645(7) 1.06564(16) 0.0294(4) Uani 1 1 d . . . . .
N9 N 0.7169(4) 0.45569(13) 0.5289(3) 0.0428(7) Uani 0.7 1 d . . P . .
N10 N 0.2416(3) 0.39978(12) 0.6375(3) 0.0395(7) Uani 0.7 1 d . . P . .
N11 N 0.3563(4) 0.43924(14) 0.3244(4) 0.0280(10) Uiso 0.7 1 d . . P . .
N12 N 0.2375(7) 0.4160(3) 0.5740(7) 0.0374(16) Uani 0.3 1 d . . P . .
N13 N 0.7139(7) 0.4712(3) 0.4648(8) 0.0398(16) Uani 0.3 1 d . . P . .
N14 N 0.5921(8) 0.4246(3) 0.7639(7) 0.0218(19) Uiso 0.3 1 d . . P . .
N15 N 0.2097(3) 0.27551(11) 0.6122(3) 0.0671(7) Uani 1 1 d . . . . .
N16 N 0.6965(2) 0.32517(10) 0.5171(3) 0.0642(7) Uani 1 1 d . . . . .
N17 N 0.5661(3) 0.25703(13) 0.8060(3) 0.0856(10) Uani 1 1 d . . . . .
C1 C 0.8455(3) 0.31943(8) 0.8696(2) 0.0386(5) Uani 1 1 d . . . . .
H1 H 0.7861 0.3093 0.9101 0.046 Uiso 1 1 calc R U . . .
C2 C 0.9029(3) 0.28533(9) 0.8170(2) 0.0435(6) Uani 1 1 d . . . . .
H2 H 0.8830 0.2526 0.8210 0.052 Uiso 1 1 calc R U . . .
C3 C 0.9896(3) 0.29956(9) 0.7586(2) 0.0411(5) Uani 1 1 d . . . . .
H3 H 1.0322 0.2767 0.7236 0.049 Uiso 1 1 calc R U . . .
C4 C 1.0140(2) 0.34752(8) 0.7514(2) 0.0337(5) Uani 1 1 d . . . . .
H4 H 1.0726 0.3581 0.7104 0.040 Uiso 1 1 calc R U . . .
C5 C 0.95177(19) 0.37977(8) 0.80472(19) 0.0281(4) Uani 1 1 d . . . . .
C6 C 0.96320(19) 0.43108(8) 0.7944(2) 0.0277(4) Uani 1 1 d . . . . .
C7 C 1.02314(19) 0.46094(8) 0.7310(2) 0.0293(4) Uani 1 1 d . . . . .
H7 H 1.0785 0.4525 0.6842 0.035 Uiso 1 1 calc R U . . .
C8 C 0.98271(19) 0.50596(8) 0.75253(19) 0.0281(4) Uani 1 1 d . . . . .
C9 C 0.99965(19) 0.55377(8) 0.7100(2) 0.0285(4) Uani 1 1 d . . . . .
C10 C 1.0733(2) 0.56338(8) 0.6325(2) 0.0342(5) Uani 1 1 d . . . . .
H10 H 1.1178 0.5384 0.6069 0.041 Uiso 1 1 calc R U . . .
C11 C 1.0814(2) 0.60971(9) 0.5927(2) 0.0386(5) Uani 1 1 d . . . . .
H11 H 1.1327 0.6172 0.5411 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0134(2) 0.64441(9) 0.6299(2) 0.0429(6) Uani 1 1 d . . . . .
H12 H 1.0162 0.6764 0.6032 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9408(2) 0.63270(9) 0.7061(2) 0.0406(5) Uani 1 1 d . . . . .
H13 H 0.8935 0.6572 0.7297 0.049 Uiso 1 1 calc R U . . .
C14 C 0.7655(3) 0.66550(9) 0.9136(2) 0.0444(6) Uani 1 1 d . . . . .
H14 H 0.8080 0.6754 0.8559 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7135(3) 0.69989(9) 0.9707(3) 0.0482(6) Uani 1 1 d . . . . .
H15 H 0.7218 0.7326 0.9536 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6493(3) 0.68627(9) 1.0528(2) 0.0444(6) Uani 1 1 d . . . . .
H16 H 0.6121 0.7094 1.0927 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6401(2) 0.63825(8) 1.0760(2) 0.0380(5) Uani 1 1 d . . . . .
H17 H 0.5955 0.6278 1.1315 0.046 Uiso 1 1 calc R U . . .
C18 C 0.6966(2) 0.60560(8) 1.0174(2) 0.0299(4) Uani 1 1 d . . . . .
C19 C 0.69194(19) 0.55418(8) 1.0351(2) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.6412(2) 0.52434(8) 1.1065(2) 0.0301(4) Uani 1 1 d . . . . .
H20 H 0.5953 0.5330 1.1624 0.036 Uiso 1 1 calc R U . . .
C21 C 0.67314(19) 0.47913(8) 1.07732(19) 0.0276(4) Uani 1 1 d . . . . .
C22 C 0.65490(19) 0.43091(8) 1.11627(19) 0.0279(4) Uani 1 1 d . . . . .
C23 C 0.5880(2) 0.42065(8) 1.1992(2) 0.0317(5) Uani 1 1 d . . . . .
H23 H 0.5480 0.4454 1.2308 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5798(2) 0.37390(9) 1.2355(2) 0.0367(5) Uani 1 1 d . . . . .
H24 H 0.5334 0.3660 1.2915 0.044 Uiso 1 1 calc R U . . .
C25 C 0.6402(2) 0.33923(9) 1.1888(2) 0.0381(5) Uani 1 1 d . . . . .
H25 H 0.6387 0.3071 1.2147 0.046 Uiso 1 1 calc R U . . .
C26 C 0.7030(2) 0.35147(8) 1.1039(2) 0.0361(5) Uani 1 1 d . . . . .
H26 H 0.7427 0.3270 1.0710 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6486(3) 0.44272(11) 0.5809(3) 0.0311(6) Uani 0.7 1 d . . P . .
C28 C 0.5578(2) 0.42660(8) 0.6512(2) 0.0314(5) Uani 1 1 d . . . . .
C29 C 0.4287(3) 0.42457(10) 0.5607(3) 0.0272(6) Uani 0.7 1 d . . P . .
C30 C 0.3261(4) 0.41080(11) 0.6054(3) 0.0298(6) Uani 0.7 1 d . . P . .
C31 C 0.3953(2) 0.43506(8) 0.4355(2) 0.0320(5) Uani 1 1 d . . . . .
C32 C 0.3075(6) 0.4236(3) 0.5192(7) 0.0270(14) Uani 0.3 1 d . . P . .
C33 C 0.5279(6) 0.4394(2) 0.5368(6) 0.0214(12) Uani 0.3 1 d . . P . .
C34 C 0.6291(7) 0.4558(2) 0.4951(7) 0.0240(13) Uani 0.3 1 d . . P . .
C35 C 0.2844(3) 0.28917(10) 0.5708(3) 0.0484(6) Uani 1 1 d . . . . .
C36 C 0.3828(3) 0.30686(9) 0.5129(2) 0.0425(6) Uani 1 1 d . . . . .
C37 C 0.5096(3) 0.29903(9) 0.5907(2) 0.0424(6) Uani 1 1 d . . . . .
C38 C 0.6119(3) 0.31402(9) 0.5481(3) 0.0456(6) Uani 1 1 d . . . . .
C39 C 0.5397(3) 0.27573(10) 0.7104(3) 0.0504(7) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_molecular_graphics    'CrystalStructure 4.2.2'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N2 1.9412(17) . ?
Cu1 N7 1.9421(18) . ?
Cu1 N1 2.0753(18) . ?
Cu1 N8 2.0789(17) . ?
Cu1 O1 2.325(3) . ?
Cu1 N14 2.332(8) . ?
Cu2 N6 1.9459(18) . ?
Cu2 N3 1.9462(18) . ?
Cu2 N4 2.0839(18) . ?
Cu2 N5 2.0896(19) . ?
Cu2 N11 2.286(4) 3_666 ?
Cu2 O2 2.360(7) 3_666 ?
O1 C28 1.231(4) . ?
O2 C31 1.180(7) . ?
O2 Cu2 2.360(7) 3_666 ?
O3 C36 1.239(3) . ?
N1 C1 1.341(3) . ?
N1 C5 1.360(3) . ?
N2 N3 1.334(2) . ?
N2 C6 1.342(3) . ?
N3 C8 1.344(3) . ?
N4 C13 1.349(3) . ?
N4 C9 1.360(3) . ?
N5 C14 1.340(3) . ?
N5 C18 1.359(3) . ?
N6 N7 1.335(2) . ?
N6 C19 1.342(3) . ?
N7 C21 1.345(3) . ?
N8 C26 1.344(3) . ?
N8 C22 1.362(3) . ?
N9 N13 0.823(7) . ?
N9 C34 0.912(7) . ?
N9 C27 1.146(5) . ?
N10 N12 0.827(7) . ?
N10 C30 1.142(5) . ?
N10 C32 1.822(8) . ?
N11 C31 1.165(4) . ?
N11 Cu2 2.286(4) 3_666 ?
N12 C30 0.930(8) . ?
N12 C32 1.147(10) . ?
N13 C34 1.172(11) . ?
N13 C27 1.848(8) . ?
N14 C28 1.177(8) . ?
N15 C35 1.131(4) . ?
N16 C38 1.136(3) . ?
N17 C39 1.129(4) . ?
C1 C2 1.378(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.376(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.382(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.455(3) . ?
C6 C7 1.391(3) . ?
C7 C8 1.388(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.455(3) . ?
C9 C10 1.388(3) . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.378(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.376(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.461(3) . ?
C19 C20 1.389(3) . ?
C20 C21 1.385(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.456(3) . ?
C22 C23 1.383(3) . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.373(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C34 0.973(7) . ?
C27 C33 1.255(7) . ?
C27 C28 1.524(4) . ?
C28 C33 1.250(6) . ?
C28 C29 1.440(4) . ?
C29 C32 1.257(7) . ?
C29 C33 1.274(7) . ?
C29 C31 1.342(4) . ?
C29 C30 1.427(5) . ?
C30 C32 0.975(8) . ?
C31 C33 1.518(6) . ?
C31 C32 1.577(7) . ?
C33 C34 1.415(10) . ?
C35 C36 1.513(4) . ?
C36 C37 1.390(4) . ?
C37 C39 1.414(4) . ?
C37 C38 1.419(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N7 91.78(7) . . ?
N2 Cu1 N1 79.87(7) . . ?
N7 Cu1 N1 170.59(7) . . ?
N2 Cu1 N8 163.85(7) . . ?
N7 Cu1 N8 79.94(7) . . ?
N1 Cu1 N8 107.06(7) . . ?
N2 Cu1 O1 102.06(9) . . ?
N7 Cu1 O1 94.96(10) . . ?
N1 Cu1 O1 91.05(9) . . ?
N8 Cu1 O1 92.52(9) . . ?
N2 Cu1 N14 98.9(2) . . ?
N7 Cu1 N14 88.3(2) . . ?
N1 Cu1 N14 97.2(2) . . ?
N8 Cu1 N14 94.8(2) . . ?
O1 Cu1 N14 7.5(2) . . ?
N6 Cu2 N3 91.59(7) . . ?
N6 Cu2 N4 169.17(7) . . ?
N3 Cu2 N4 79.90(7) . . ?
N6 Cu2 N5 79.51(7) . . ?
N3 Cu2 N5 165.50(7) . . ?
N4 Cu2 N5 107.38(7) . . ?
N6 Cu2 N11 97.32(11) . 3_666 ?
N3 Cu2 N11 99.46(11) . 3_666 ?
N4 Cu2 N11 90.74(11) . 3_666 ?
N5 Cu2 N11 93.06(11) . 3_666 ?
N6 Cu2 O2 94.07(18) . 3_666 ?
N3 Cu2 O2 93.56(18) . 3_666 ?
N4 Cu2 O2 93.15(17) . 3_666 ?
N5 Cu2 O2 98.43(18) . 3_666 ?
N11 Cu2 O2 6.9(2) 3_666 3_666 ?
C28 O1 Cu1 133.1(2) . . ?
C31 O2 Cu2 135.8(5) . 3_666 ?
C1 N1 C5 117.07(19) . . ?
C1 N1 Cu1 129.68(16) . . ?
C5 N1 Cu1 113.09(14) . . ?
N3 N2 C6 108.56(17) . . ?
N3 N2 Cu1 133.36(14) . . ?
C6 N2 Cu1 117.81(14) . . ?
N2 N3 C8 108.17(17) . . ?
N2 N3 Cu2 133.78(13) . . ?
C8 N3 Cu2 117.70(15) . . ?
C13 N4 C9 116.71(19) . . ?
C13 N4 Cu2 130.35(16) . . ?
C9 N4 Cu2 112.70(14) . . ?
C14 N5 C18 117.1(2) . . ?
C14 N5 Cu2 129.68(17) . . ?
C18 N5 Cu2 113.14(14) . . ?
N7 N6 C19 108.42(17) . . ?
N7 N6 Cu2 133.37(14) . . ?
C19 N6 Cu2 118.18(15) . . ?
N6 N7 C21 108.44(17) . . ?
N6 N7 Cu1 133.72(14) . . ?
C21 N7 Cu1 117.77(14) . . ?
C26 N8 C22 117.09(18) . . ?
C26 N8 Cu1 130.33(15) . . ?
C22 N8 Cu1 112.51(14) . . ?
N13 N9 C34 84.9(9) . . ?
N13 N9 C27 139.0(8) . . ?
C34 N9 C27 55.0(5) . . ?
N12 N10 C30 53.5(6) . . ?
N12 N10 C32 26.9(6) . . ?
C30 N10 C32 28.1(3) . . ?
C31 N11 Cu2 145.2(3) . 3_666 ?
N10 N12 C30 80.8(8) . . ?
N10 N12 C32 134.1(11) . . ?
C30 N12 C32 54.8(6) . . ?
N9 N13 C34 50.8(6) . . ?
N9 N13 C27 24.0(5) . . ?
C34 N13 C27 27.5(4) . . ?
C28 N14 Cu1 136.9(5) . . ?
N1 C1 C2 123.4(2) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.8(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 119.3(2) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 118.8(2) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 122.6(2) . . ?
N1 C5 C6 114.05(18) . . ?
C4 C5 C6 123.3(2) . . ?
N2 C6 C7 109.82(19) . . ?
N2 C6 C5 115.16(18) . . ?
C7 C6 C5 134.8(2) . . ?
C8 C7 C6 103.37(18) . . ?
C8 C7 H7 128.3 . . ?
C6 C7 H7 128.3 . . ?
N3 C8 C7 110.07(19) . . ?
N3 C8 C9 115.10(19) . . ?
C7 C8 C9 134.73(19) . . ?
N4 C9 C10 122.6(2) . . ?
N4 C9 C8 114.52(18) . . ?
C10 C9 C8 122.9(2) . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 118.3(2) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 119.8(2) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N4 C13 C12 123.2(2) . . ?
N4 C13 H13 118.4 . . ?
C12 C13 H13 118.4 . . ?
N5 C14 C15 123.4(2) . . ?
N5 C14 H14 118.3 . . ?
C15 C14 H14 118.3 . . ?
C16 C15 C14 119.3(2) . . ?
C16 C15 H15 120.4 . . ?
C14 C15 H15 120.4 . . ?
C15 C16 C17 118.6(2) . . ?
C15 C16 H16 120.7 . . ?
C17 C16 H16 120.7 . . ?
C16 C17 C18 119.2(2) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N5 C18 C17 122.5(2) . . ?
N5 C18 C19 114.05(18) . . ?
C17 C18 C19 123.5(2) . . ?
N6 C19 C20 109.62(19) . . ?
N6 C19 C18 115.04(19) . . ?
C20 C19 C18 135.3(2) . . ?
C21 C20 C19 103.92(18) . . ?
C21 C20 H20 128.0 . . ?
C19 C20 H20 128.0 . . ?
N7 C21 C20 109.60(19) . . ?
N7 C21 C22 114.78(18) . . ?
C20 C21 C22 135.61(19) . . ?
N8 C22 C23 122.4(2) . . ?
N8 C22 C21 114.53(18) . . ?
C23 C22 C21 123.1(2) . . ?
C22 C23 C24 119.4(2) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
C25 C24 C23 118.5(2) . . ?
C25 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C24 C25 C26 119.5(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N8 C26 C25 123.1(2) . . ?
N8 C26 H26 118.5 . . ?
C25 C26 H26 118.5 . . ?
C34 C27 N9 50.2(5) . . ?
C34 C27 C33 77.7(6) . . ?
N9 C27 C33 127.8(5) . . ?
C34 C27 C28 129.9(5) . . ?
N9 C27 C28 178.7(3) . . ?
C33 C27 C28 52.4(3) . . ?
C34 C27 N13 33.8(6) . . ?
N9 C27 N13 17.0(3) . . ?
C33 C27 N13 111.5(4) . . ?
C28 C27 N13 162.7(3) . . ?
N14 C28 O1 14.3(4) . . ?
N14 C28 C33 165.8(5) . . ?
O1 C28 C33 176.1(4) . . ?
N14 C28 C29 128.9(4) . . ?
O1 C28 C29 127.7(3) . . ?
C33 C28 C29 56.0(3) . . ?
N14 C28 C27 121.4(4) . . ?
O1 C28 C27 123.5(3) . . ?
C33 C28 C27 52.7(3) . . ?
C29 C28 C27 108.5(2) . . ?
C32 C29 C33 143.8(5) . . ?
C32 C29 C31 74.6(4) . . ?
C33 C29 C31 70.9(3) . . ?
C32 C29 C30 42.0(4) . . ?
C33 C29 C30 171.8(4) . . ?
C31 C29 C30 116.2(3) . . ?
C32 C29 C28 159.1(4) . . ?
C33 C29 C28 54.4(3) . . ?
C31 C29 C28 125.2(3) . . ?
C30 C29 C28 118.6(3) . . ?
N12 C30 C32 73.9(7) . . ?
N12 C30 N10 45.6(5) . . ?
C32 C30 N10 118.5(6) . . ?
N12 C30 C29 132.6(6) . . ?
C32 C30 C29 59.6(5) . . ?
N10 C30 C29 178.0(4) . . ?
N11 C31 O2 14.1(4) . . ?
N11 C31 C29 171.5(3) . . ?
O2 C31 C29 172.1(4) . . ?
N11 C31 C33 134.1(4) . . ?
O2 C31 C33 128.4(4) . . ?
C29 C31 C33 52.5(3) . . ?
N11 C31 C32 123.9(4) . . ?
O2 C31 C32 126.6(5) . . ?
C29 C31 C32 50.2(3) . . ?
C33 C31 C32 102.0(4) . . ?
C30 C32 N12 51.2(6) . . ?
C30 C32 C29 78.4(5) . . ?
N12 C32 C29 128.8(8) . . ?
C30 C32 C31 132.7(7) . . ?
N12 C32 C31 176.0(8) . . ?
C29 C32 C31 55.1(3) . . ?
C30 C32 N10 33.4(4) . . ?
N12 C32 N10 19.0(5) . . ?
C29 C32 N10 111.8(5) . . ?
C31 C32 N10 164.6(5) . . ?
C28 C33 C27 74.9(4) . . ?
C28 C33 C29 69.5(4) . . ?
C27 C33 C29 144.1(6) . . ?
C28 C33 C34 116.9(6) . . ?
C27 C33 C34 42.2(4) . . ?
C29 C33 C34 173.4(6) . . ?
C28 C33 C31 126.0(5) . . ?
C27 C33 C31 157.4(5) . . ?
C29 C33 C31 56.6(3) . . ?
C34 C33 C31 116.8(5) . . ?
N9 C34 C27 74.8(6) . . ?
N9 C34 N13 44.4(6) . . ?
C27 C34 N13 118.7(9) . . ?
N9 C34 C33 134.8(8) . . ?
C27 C34 C33 60.1(5) . . ?
N13 C34 C33 176.9(7) . . ?
N15 C35 C36 178.8(3) . . ?
O3 C36 C37 127.2(3) . . ?
O3 C36 C35 119.4(2) . . ?
C37 C36 C35 113.4(2) . . ?
C36 C37 C39 121.8(2) . . ?
C36 C37 C38 119.3(2) . . ?
C39 C37 C38 118.9(2) . . ?
N16 C38 C37 177.8(3) . . ?
N17 C39 C37 178.7(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
C6 N2 N3 C8 0.2(2) . . . . ?
Cu1 N2 N3 C8 -173.48(15) . . . . ?
C6 N2 N3 Cu2 173.07(15) . . . . ?
Cu1 N2 N3 Cu2 -0.6(3) . . . . ?
C19 N6 N7 C21 0.3(2) . . . . ?
Cu2 N6 N7 C21 -177.71(15) . . . . ?
C19 N6 N7 Cu1 177.20(15) . . . . ?
Cu2 N6 N7 Cu1 -0.9(3) . . . . ?
C32 N10 N12 C30 -14.4(9) . . . . ?
C30 N10 N12 C32 14.4(9) . . . . ?
C27 N9 N13 C34 -11.2(9) . . . . ?
C34 N9 N13 C27 11.2(9) . . . . ?
C5 N1 C1 C2 1.9(4) . . . . ?
Cu1 N1 C1 C2 177.01(18) . . . . ?
N1 C1 C2 C3 0.3(4) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C1 N1 C5 C4 -2.7(3) . . . . ?
Cu1 N1 C5 C4 -178.65(16) . . . . ?
C1 N1 C5 C6 174.32(19) . . . . ?
Cu1 N1 C5 C6 -1.6(2) . . . . ?
C3 C4 C5 N1 1.4(3) . . . . ?
C3 C4 C5 C6 -175.4(2) . . . . ?
N3 N2 C6 C7 0.1(2) . . . . ?
Cu1 N2 C6 C7 174.90(14) . . . . ?
N3 N2 C6 C5 -175.32(17) . . . . ?
Cu1 N2 C6 C5 -0.5(2) . . . . ?
N1 C5 C6 N2 1.4(3) . . . . ?
C4 C5 C6 N2 178.45(19) . . . . ?
N1 C5 C6 C7 -172.5(2) . . . . ?
C4 C5 C6 C7 4.5(4) . . . . ?
N2 C6 C7 C8 -0.3(2) . . . . ?
C5 C6 C7 C8 173.8(2) . . . . ?
N2 N3 C8 C7 -0.4(2) . . . . ?
Cu2 N3 C8 C7 -174.61(14) . . . . ?
N2 N3 C8 C9 176.52(17) . . . . ?
Cu2 N3 C8 C9 2.3(2) . . . . ?
C6 C7 C8 N3 0.4(2) . . . . ?
C6 C7 C8 C9 -175.6(2) . . . . ?
C13 N4 C9 C10 1.3(3) . . . . ?
Cu2 N4 C9 C10 176.30(16) . . . . ?
C13 N4 C9 C8 -176.53(19) . . . . ?
Cu2 N4 C9 C8 -1.6(2) . . . . ?
N3 C8 C9 N4 -0.4(3) . . . . ?
C7 C8 C9 N4 175.6(2) . . . . ?
N3 C8 C9 C10 -178.22(19) . . . . ?
C7 C8 C9 C10 -2.3(4) . . . . ?
N4 C9 C10 C11 0.3(3) . . . . ?
C8 C9 C10 C11 177.9(2) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C9 N4 C13 C12 -1.9(3) . . . . ?
Cu2 N4 C13 C12 -175.84(18) . . . . ?
C11 C12 C13 N4 0.9(4) . . . . ?
C18 N5 C14 C15 0.6(4) . . . . ?
Cu2 N5 C14 C15 177.2(2) . . . . ?
N5 C14 C15 C16 -1.2(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C15 C16 C17 C18 0.7(4) . . . . ?
C14 N5 C18 C17 0.6(3) . . . . ?
Cu2 N5 C18 C17 -176.47(17) . . . . ?
C14 N5 C18 C19 179.2(2) . . . . ?
Cu2 N5 C18 C19 2.1(2) . . . . ?
C16 C17 C18 N5 -1.3(3) . . . . ?
C16 C17 C18 C19 -179.7(2) . . . . ?
N7 N6 C19 C20 -0.4(2) . . . . ?
Cu2 N6 C19 C20 177.98(14) . . . . ?
N7 N6 C19 C18 179.63(17) . . . . ?
Cu2 N6 C19 C18 -2.0(2) . . . . ?
N5 C18 C19 N6 -0.2(3) . . . . ?
C17 C18 C19 N6 178.3(2) . . . . ?
N5 C18 C19 C20 179.8(2) . . . . ?
C17 C18 C19 C20 -1.6(4) . . . . ?
N6 C19 C20 C21 0.3(2) . . . . ?
C18 C19 C20 C21 -179.7(2) . . . . ?
N6 N7 C21 C20 -0.1(2) . . . . ?
Cu1 N7 C21 C20 -177.57(14) . . . . ?
N6 N7 C21 C22 -179.25(17) . . . . ?
Cu1 N7 C21 C22 3.3(2) . . . . ?
C19 C20 C21 N7 -0.1(2) . . . . ?
C19 C20 C21 C22 178.7(2) . . . . ?
C26 N8 C22 C23 -2.8(3) . . . . ?
Cu1 N8 C22 C23 174.59(16) . . . . ?
C26 N8 C22 C21 176.41(19) . . . . ?
Cu1 N8 C22 C21 -6.2(2) . . . . ?
N7 C21 C22 N8 2.2(3) . . . . ?
C20 C21 C22 N8 -176.6(2) . . . . ?
N7 C21 C22 C23 -178.55(19) . . . . ?
C20 C21 C22 C23 2.7(4) . . . . ?
N8 C22 C23 C24 1.9(3) . . . . ?
C21 C22 C23 C24 -177.3(2) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C23 C24 C25 C26 -2.3(3) . . . . ?
C22 N8 C26 C25 1.2(3) . . . . ?
Cu1 N8 C26 C25 -175.66(17) . . . . ?
C24 C25 C26 N8 1.4(4) . . . . ?
N13 N9 C27 C34 13.6(11) . . . . ?
N13 N9 C27 C33 18.4(13) . . . . ?
C34 N9 C27 C33 4.7(7) . . . . ?
C34 N9 C27 N13 -13.6(11) . . . . ?
N9 N13 C27 C34 -161.0(15) . . . . ?
C34 N13 C27 N9 161.0(15) . . . . ?
N9 N13 C27 C33 -164.5(11) . . . . ?
C34 N13 C27 C33 -3.4(9) . . . . ?
N9 N13 C27 C28 175.7(11) . . . . ?
C34 N13 C27 C28 -23.3(14) . . . . ?
Cu1 N14 C28 O1 86(2) . . . . ?
Cu1 N14 C28 C33 -78(2) . . . . ?
Cu1 N14 C28 C29 176.3(4) . . . . ?
Cu1 N14 C28 C27 -17.3(10) . . . . ?
Cu1 O1 C28 N14 -69.5(19) . . . . ?
Cu1 O1 C28 C29 -170.2(2) . . . . ?
Cu1 O1 C28 C27 16.6(5) . . . . ?
C34 C27 C28 N14 -157.5(8) . . . . ?
C33 C27 C28 N14 -164.3(6) . . . . ?
N13 C27 C28 N14 -140.8(11) . . . . ?
C34 C27 C28 O1 -174.3(6) . . . . ?
C33 C27 C28 O1 178.9(5) . . . . ?
N13 C27 C28 O1 -157.6(10) . . . . ?
C34 C27 C28 C33 6.8(7) . . . . ?
N13 C27 C28 C33 23.5(11) . . . . ?
C34 C27 C28 C29 11.4(7) . . . . ?
C33 C27 C28 C29 4.6(4) . . . . ?
N13 C27 C28 C29 28.1(11) . . . . ?
N14 C28 C29 C32 7.9(14) . . . . ?
O1 C28 C29 C32 26.1(13) . . . . ?
C33 C28 C29 C32 -155.5(13) . . . . ?
C27 C28 C29 C32 -159.9(12) . . . . ?
N14 C28 C29 C33 163.4(7) . . . . ?
O1 C28 C29 C33 -178.4(5) . . . . ?
C27 C28 C29 C33 -4.4(4) . . . . ?
N14 C28 C29 C31 168.0(6) . . . . ?
O1 C28 C29 C31 -173.8(3) . . . . ?
C33 C28 C29 C31 4.6(4) . . . . ?
C27 C28 C29 C31 0.2(4) . . . . ?
N14 C28 C29 C30 -11.4(7) . . . . ?
O1 C28 C29 C30 6.8(4) . . . . ?
C33 C28 C29 C30 -174.8(5) . . . . ?
C27 C28 C29 C30 -179.2(3) . . . . ?
N10 N12 C30 C32 167.3(8) . . . . ?
C32 N12 C30 N10 -167.3(8) . . . . ?
N10 N12 C30 C29 178.7(5) . . . . ?
C32 N12 C30 C29 11.3(8) . . . . ?
C32 N10 C30 N12 13.9(9) . . . . ?
N12 N10 C30 C32 -13.9(9) . . . . ?
C32 C29 C30 N12 -12.6(8) . . . . ?
C31 C29 C30 N12 -22.2(8) . . . . ?
C28 C29 C30 N12 157.3(7) . . . . ?
C31 C29 C30 C32 -9.6(5) . . . . ?
C28 C29 C30 C32 169.9(6) . . . . ?
Cu2 N11 C31 O2 -105(2) 3_666 . . . ?
Cu2 N11 C31 C33 -176.6(4) 3_666 . . . ?
Cu2 N11 C31 C32 1.5(7) 3_666 . . . ?
Cu2 O2 C31 N11 50.1(17) 3_666 . . . ?
Cu2 O2 C31 C33 169.4(5) 3_666 . . . ?
Cu2 O2 C31 C32 -33.7(9) 3_666 . . . ?
C32 C29 C31 C33 168.8(5) . . . . ?
C30 C29 C31 C33 175.5(4) . . . . ?
C28 C29 C31 C33 -4.0(3) . . . . ?
C33 C29 C31 C32 -168.8(5) . . . . ?
C30 C29 C31 C32 6.7(4) . . . . ?
C28 C29 C31 C32 -172.8(5) . . . . ?
N10 C30 C32 N12 10.3(7) . . . . ?
C29 C30 C32 N12 -170.4(7) . . . . ?
N12 C30 C32 C29 170.4(7) . . . . ?
N10 C30 C32 C29 -179.4(4) . . . . ?
N12 C30 C32 C31 -179.6(10) . . . . ?
N10 C30 C32 C31 -169.3(6) . . . . ?
C29 C30 C32 C31 10.0(6) . . . . ?
N12 C30 C32 N10 -10.3(7) . . . . ?
C29 C30 C32 N10 179.4(4) . . . . ?
N10 N12 C32 C30 -17.5(11) . . . . ?
N10 N12 C32 C29 -29.6(18) . . . . ?
C30 N12 C32 C29 -12.1(8) . . . . ?
C30 N12 C32 N10 17.5(11) . . . . ?
C33 C29 C32 C30 -170.9(7) . . . . ?
C31 C29 C32 C30 171.0(5) . . . . ?
C28 C29 C32 C30 -25.7(14) . . . . ?
C33 C29 C32 N12 -161.2(8) . . . . ?
C31 C29 C32 N12 -179.3(10) . . . . ?
C30 C29 C32 N12 9.6(7) . . . . ?
C28 C29 C32 N12 -16.1(19) . . . . ?
C33 C29 C32 C31 18.1(8) . . . . ?
C30 C29 C32 C31 -171.0(5) . . . . ?
C28 C29 C32 C31 163.3(11) . . . . ?
C33 C29 C32 N10 -171.3(6) . . . . ?
C31 C29 C32 N10 170.7(5) . . . . ?
C30 C29 C32 N10 -0.4(2) . . . . ?
C28 C29 C32 N10 -26.1(14) . . . . ?
N11 C31 C32 C30 160.3(7) . . . . ?
O2 C31 C32 C30 177.2(8) . . . . ?
C29 C31 C32 C30 -12.0(7) . . . . ?
C33 C31 C32 C30 -21.0(9) . . . . ?
N11 C31 C32 C29 172.3(4) . . . . ?
O2 C31 C32 C29 -170.8(5) . . . . ?
C33 C31 C32 C29 -9.1(4) . . . . ?
N11 C31 C32 N10 137.8(16) . . . . ?
O2 C31 C32 N10 154.7(16) . . . . ?
C29 C31 C32 N10 -34.6(16) . . . . ?
C33 C31 C32 N10 -43.6(18) . . . . ?
N12 N10 C32 C30 154.8(15) . . . . ?
C30 N10 C32 N12 -154.8(15) . . . . ?
N12 N10 C32 C29 155.5(15) . . . . ?
C30 N10 C32 C29 0.7(4) . . . . ?
N12 N10 C32 C31 -174(2) . . . . ?
C30 N10 C32 C31 30.8(15) . . . . ?
N14 C28 C33 C27 70(2) . . . . ?
C29 C28 C33 C27 -174.7(5) . . . . ?
N14 C28 C33 C29 -115(2) . . . . ?
C27 C28 C33 C29 174.7(5) . . . . ?
N14 C28 C33 C34 66(2) . . . . ?
C29 C28 C33 C34 -178.8(7) . . . . ?
C27 C28 C33 C34 -4.0(4) . . . . ?
N14 C28 C33 C31 -119(2) . . . . ?
C29 C28 C33 C31 -4.1(4) . . . . ?
C27 C28 C33 C31 170.6(7) . . . . ?
C34 C27 C33 C28 -174.6(5) . . . . ?
N9 C27 C33 C28 -178.4(4) . . . . ?
N13 C27 C33 C28 -172.7(3) . . . . ?
C34 C27 C33 C29 176.9(10) . . . . ?
N9 C27 C33 C29 173.2(7) . . . . ?
C28 C27 C33 C29 -8.4(7) . . . . ?
N13 C27 C33 C29 178.9(8) . . . . ?
N9 C27 C33 C34 -3.7(6) . . . . ?
C28 C27 C33 C34 174.6(5) . . . . ?
N13 C27 C33 C34 2.0(5) . . . . ?
C34 C27 C33 C31 25.5(14) . . . . ?
N9 C27 C33 C31 21.8(17) . . . . ?
C28 C27 C33 C31 -159.9(16) . . . . ?
N13 C27 C33 C31 27.4(15) . . . . ?
C32 C29 C33 C28 165.5(7) . . . . ?
C31 C29 C33 C28 -176.0(4) . . . . ?
C32 C29 C33 C27 174.2(8) . . . . ?
C31 C29 C33 C27 -167.3(10) . . . . ?
C28 C29 C33 C27 8.7(8) . . . . ?
C32 C29 C33 C31 -18.5(8) . . . . ?
C28 C29 C33 C31 176.0(4) . . . . ?
N11 C31 C33 C28 -168.2(5) . . . . ?
O2 C31 C33 C28 174.7(6) . . . . ?
C29 C31 C33 C28 4.6(4) . . . . ?
C32 C31 C33 C28 13.4(7) . . . . ?
N11 C31 C33 C27 -12.4(17) . . . . ?
O2 C31 C33 C27 -29.6(17) . . . . ?
C29 C31 C33 C27 160.4(16) . . . . ?
C32 C31 C33 C27 169.2(14) . . . . ?
N11 C31 C33 C29 -172.8(4) . . . . ?
O2 C31 C33 C29 170.0(5) . . . . ?
C32 C31 C33 C29 8.8(4) . . . . ?
N11 C31 C33 C34 6.5(8) . . . . ?
O2 C31 C33 C34 -10.7(8) . . . . ?
C29 C31 C33 C34 179.3(7) . . . . ?
C32 C31 C33 C34 -171.9(5) . . . . ?
N13 N9 C34 C27 -171.1(7) . . . . ?
C27 N9 C34 N13 171.1(7) . . . . ?
N13 N9 C34 C33 -175.7(10) . . . . ?
C27 N9 C34 C33 -4.7(7) . . . . ?
C33 C27 C34 N9 -176.2(6) . . . . ?
C28 C27 C34 N9 178.3(4) . . . . ?
N13 C27 C34 N9 7.1(6) . . . . ?
N9 C27 C34 N13 -7.1(6) . . . . ?
C33 C27 C34 N13 176.7(8) . . . . ?
C28 C27 C34 N13 171.2(5) . . . . ?
N9 C27 C34 C33 176.2(6) . . . . ?
C28 C27 C34 C33 -5.5(5) . . . . ?
N13 C27 C34 C33 -176.7(8) . . . . ?
C27 N13 C34 N9 -9.8(8) . . . . ?
N9 N13 C34 C27 9.8(8) . . . . ?
C28 C33 C34 N9 11.0(12) . . . . ?
C27 C33 C34 N9 5.2(8) . . . . ?
C31 C33 C34 N9 -164.1(8) . . . . ?
C28 C33 C34 C27 5.8(6) . . . . ?
C31 C33 C34 C27 -169.3(6) . . . . ?
O3 C36 C37 C39 -177.2(3) . . . . ?
C35 C36 C37 C39 1.3(4) . . . . ?
O3 C36 C37 C38 1.7(4) . . . . ?
C35 C36 C37 C38 -179.8(2) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================




_exptl_crystal_recrystallization_method 'Liquid-liquid slow diffusion technique'
_exptl_crystal_preparation       'Magnetic properties'
