# 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_Cu4bpypz4TCNQ4
_database_code_depnum_ccdc_archive 'CCDC 1957863'
loop_
_audit_author_name
_audit_author_address
'Ryuta Ishikawa'
;Fukuoka University
Japan
;
_audit_update_record             
;
2019-10-10 deposited with the CCDC.	2019-10-31 downloaded from the CCDC.
;

#==============================================================================
# start Validation Reply Form
# ALERT LEVEL B
_vrf_PLAT910_Cu4bpypz4TCNQ4      
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         14 Note 
RESPONSE: The value of theta(min) was 3.079 degree. Values of data completeness
and R1 factor were 0.991 and 0.0433, which were good enough for the structural
assignment.
;
_vrf_PLAT934_Cu4bpypz4TCNQ4      
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          4 Check 
RESPONSE: The structural refinement was calculated by using a sufficient number
of reflections, and thus there is no influence. Most Disagreeable Reflections
(* if suppressed or used for Rfree).

     h   k   l       Fo^2          Fc^2    Error/esd  Fc/Fc(max)  Resolution(A)

    -2  12   9      -46.41       3818.18      18.86       0.111       1.19
     2   1   4      854.02      16436.46      18.76       0.230       2.90
    -5   0  18      -32.06        575.96      10.64       0.043       0.86
    -2  19  10     3039.71          4.59      10.07       0.004       0.86
;
# ALERT LEVEL C
_vrf_PLAT410_Cu4bpypz4TCNQ4      
;
PROBLEM: Short Intra H...H Contact  H9       ..H10      .       1.99 Ang.  
RESPONSE: Both H9 and H10 atoms have been included at geometrically calculated
positions.
The orientations of the pyridyl moieties of of the ligand relative to this type
of dinuclear complex bring the hydrogen atoms close together.
;
_vrf_PLAT906_Cu4bpypz4TCNQ4      
;
PROBLEM: Large K Value in the Analysis of Variance ......      2.015 Check  
RESPONSE: The K value is large only for weak reflections with Fc/Fcmax lower
than 0.021.
;
_vrf_PLAT911_Cu4bpypz4TCNQ4      
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595         50 Report 
RESPONSE: Please see the response to vrf PLAT910.
;
_vrf_PLAT918_Cu4bpypz4TCNQ4      
;
PROBLEM: Reflection(s) with I(obs) much Smaller I(calc) .          1 Check
RESPONSE: Please see responses to vrf PLAT910 and vrf PLAT906.
;
# end Validation Reply Form

# CHEMICAL DATA

_chemical_formula_sum            'C100 H52 Cu4 N32'
_chemical_formula_moiety         'C76 H44 Cu4 N24, 2(C12 H4 N4)'
_chemical_formula_weight         1955.91
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.2340(13)
_cell_length_b                   19.8446(19)
_cell_length_c                   15.4520(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 106.326(3)
_cell_angle_gamma                90.0000
_cell_volume                     4188.7(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15493
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    200
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            'dark green'
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1984.00
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.898

#==============================================================================
# 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            27733
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         3.079
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7302
_reflns_number_gt                5354
_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          0.0688
_refine_ls_R_factor_gt           0.0433
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1126
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7302
_refine_ls_number_parameters     613
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0732P)²+1.1155P] 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         0.42
_refine_diff_density_min         -0.50
_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
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
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)
;
N N 0.0061 0.0033
;
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 0.11028(3) 0.18630(2) 0.57574(3) 0.02560(14) Uani 1 1 d . . . . .
Cu2 Cu -0.18208(3) 0.18565(2) 0.53253(3) 0.02529(14) Uani 1 1 d . . . . .
N1 N 0.19109(19) 0.11793(14) 0.5225(2) 0.0244(6) Uani 1 1 d . . . . .
N2 N 0.00519(19) 0.13100(14) 0.50187(19) 0.0245(6) Uani 1 1 d . . . . .
N3 N -0.09210(19) 0.13012(14) 0.4877(2) 0.0264(7) Uani 1 1 d . . . . .
N4 N -0.2804(2) 0.11714(14) 0.4513(2) 0.0254(7) Uani 1 1 d . . . . .
N5 N -0.2602(2) 0.24171(14) 0.6025(2) 0.0270(7) Uani 1 1 d . . . . .
N6 N -0.0751(2) 0.23131(15) 0.6191(2) 0.0273(7) Uani 1 1 d . . . . .
N7 N 0.0220(2) 0.23193(15) 0.6328(2) 0.0265(7) Uani 1 1 d . . . . .
N8 N 0.2097(2) 0.24406(14) 0.67075(19) 0.0255(7) Uani 1 1 d . . . . .
N9 N 0.1098(2) 0.26828(17) 0.4641(2) 0.0361(8) Uani 1 1 d . . . . .
N10 N 0.1160(3) 0.40297(18) 0.2336(3) 0.0463(9) Uani 1 1 d . . . . .
N11 N 0.1887(2) 0.73166(17) 0.5716(2) 0.0350(8) Uani 1 1 d . . . . .
N12 N 0.1629(3) 0.60552(17) 0.7982(3) 0.0467(9) Uani 1 1 d . . . . .
N13 N 0.3698(3) 0.26274(18) 0.4995(2) 0.0450(9) Uani 1 1 d . . . . .
N14 N 0.3579(3) 0.39217(18) 0.2709(3) 0.0442(9) Uani 1 1 d . . . . .
N15 N 0.4245(3) 0.72752(19) 0.6267(2) 0.0461(9) Uani 1 1 d . . . . .
N16 N 0.4180(3) 0.58767(19) 0.8451(3) 0.0448(9) Uani 1 1 d . . . . .
C1 C 0.2886(3) 0.11210(18) 0.5362(3) 0.0290(8) Uani 1 1 d . . . . .
H1 H 0.3304 0.1406 0.5798 0.035 Uiso 1 1 calc R U . . .
C2 C 0.3312(3) 0.06714(19) 0.4906(3) 0.0321(9) Uani 1 1 d . . . . .
H2 H 0.4003 0.0654 0.5024 0.039 Uiso 1 1 calc R U . . .
C3 C 0.2721(3) 0.0248(2) 0.4276(3) 0.0344(9) Uani 1 1 d . . . . .
H3 H 0.2998 -0.0064 0.3951 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1709(3) 0.02883(19) 0.4125(3) 0.0305(8) Uani 1 1 d . . . . .
H4 H 0.1286 -0.0001 0.3700 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1329(2) 0.07557(17) 0.4602(2) 0.0243(8) Uani 1 1 d . . . . .
C6 C 0.0289(2) 0.08288(17) 0.4505(2) 0.0231(7) Uani 1 1 d . . . . .
C7 C -0.0561(2) 0.04947(17) 0.4004(2) 0.0266(8) Uani 1 1 d . . . . .
H5 H -0.0617 0.0136 0.3585 0.032 Uiso 1 1 calc R U . . .
C8 C -0.1304(2) 0.08189(17) 0.4274(2) 0.0234(8) Uani 1 1 d . . . . .
C9 C -0.2370(2) 0.07481(17) 0.4054(2) 0.0244(8) Uani 1 1 d . . . . .
C10 C -0.2894(2) 0.02849(17) 0.3428(2) 0.0263(8) Uani 1 1 d . . . . .
H6 H -0.2568 -0.0004 0.3116 0.032 Uiso 1 1 calc R U . . .
C11 C -0.3898(3) 0.02528(18) 0.3269(3) 0.0309(8) Uani 1 1 d . . . . .
H7 H -0.4277 -0.0052 0.2835 0.037 Uiso 1 1 calc R U . . .
C12 C -0.4345(3) 0.06757(19) 0.3756(3) 0.0339(9) Uani 1 1 d . . . . .
H8 H -0.5034 0.0659 0.3664 0.041 Uiso 1 1 calc R U . . .
C13 C -0.3777(3) 0.11177(18) 0.4370(3) 0.0313(9) Uani 1 1 d . . . . .
H9 H -0.4086 0.1397 0.4707 0.038 Uiso 1 1 calc R U . . .
C14 C -0.3577(3) 0.24783(19) 0.5884(3) 0.0339(9) Uani 1 1 d . . . . .
H10 H -0.3999 0.2266 0.5369 0.041 Uiso 1 1 calc R U . . .
C15 C -0.3989(3) 0.2834(2) 0.6450(3) 0.0388(10) Uani 1 1 d . . . . .
H11 H -0.4680 0.2865 0.6326 0.047 Uiso 1 1 calc R U . . .
C16 C -0.3381(3) 0.3146(2) 0.7206(3) 0.0424(11) Uani 1 1 d . . . . .
H12 H -0.3645 0.3380 0.7621 0.051 Uiso 1 1 calc R U . . .
C17 C -0.2385(3) 0.3108(2) 0.7337(3) 0.0388(10) Uani 1 1 d . . . . .
H13 H -0.1954 0.3333 0.7835 0.047 Uiso 1 1 calc R U . . .
C18 C -0.2008(2) 0.27443(18) 0.6748(2) 0.0268(8) Uani 1 1 d . . . . .
C19 C -0.0968(2) 0.26841(18) 0.6836(2) 0.0278(8) Uani 1 1 d . . . . .
C20 C -0.0109(3) 0.2937(2) 0.7420(3) 0.0353(9) Uani 1 1 d . . . . .
H14 H -0.0040 0.3210 0.7939 0.042 Uiso 1 1 calc R U . . .
C21 C 0.0627(2) 0.26947(19) 0.7065(3) 0.0294(8) Uani 1 1 d . . . . .
C22 C 0.1686(3) 0.27628(19) 0.7284(2) 0.0290(8) Uani 1 1 d . . . . .
C23 C 0.2253(3) 0.3124(2) 0.8013(3) 0.0418(10) Uani 1 1 d . . . . .
H15 H 0.1959 0.3331 0.8427 0.050 Uiso 1 1 calc R U . . .
C24 C 0.3245(3) 0.3180(2) 0.8132(3) 0.0401(10) Uani 1 1 d . . . . .
H16 H 0.3642 0.3419 0.8634 0.048 Uiso 1 1 calc R U . . .
C25 C 0.3655(3) 0.2888(2) 0.7522(3) 0.0339(9) Uani 1 1 d . . . . .
H17 H 0.4333 0.2939 0.7576 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3056(3) 0.25196(19) 0.6827(3) 0.0314(9) Uani 1 1 d . . . . .
H18 H 0.3342 0.2310 0.6410 0.038 Uiso 1 1 calc R U . . .
C27 C 0.1129(3) 0.32047(19) 0.4327(2) 0.0281(8) Uani 1 1 d . . . . .
C28 C 0.1172(3) 0.39400(19) 0.3076(3) 0.0330(9) Uani 1 1 d . . . . .
C29 C 0.1190(2) 0.38683(17) 0.3997(3) 0.0291(8) Uani 1 1 d . . . . .
C30 C 0.1247(2) 0.44350(18) 0.4566(3) 0.0289(8) Uani 1 1 d . . . . .
C31 C 0.1196(3) 0.43739(19) 0.5470(3) 0.0324(9) Uani 1 1 d . . . . .
H19 H 0.1090 0.3943 0.5693 0.039 Uiso 1 1 calc R U . . .
C32 C 0.1361(3) 0.50968(18) 0.4262(3) 0.0314(9) Uani 1 1 d . . . . .
H20 H 0.1367 0.5161 0.3654 0.038 Uiso 1 1 calc R U . . .
C33 C 0.1461(3) 0.56422(19) 0.4817(3) 0.0314(8) Uani 1 1 d . . . . .
H21 H 0.1539 0.6076 0.4586 0.038 Uiso 1 1 calc R U . . .
C34 C 0.1294(3) 0.49211(18) 0.6023(3) 0.0310(8) Uani 1 1 d . . . . .
H22 H 0.1256 0.4859 0.6622 0.037 Uiso 1 1 calc R U . . .
C35 C 0.1453(2) 0.55789(18) 0.5734(3) 0.0290(8) Uani 1 1 d . . . . .
C36 C 0.1607(3) 0.61464(18) 0.6310(3) 0.0315(9) Uani 1 1 d . . . . .
C37 C 0.1759(2) 0.67965(19) 0.5995(2) 0.0280(8) Uani 1 1 d . . . . .
C38 C 0.1613(3) 0.60985(19) 0.7231(3) 0.0337(9) Uani 1 1 d . . . . .
C39 C 0.3635(3) 0.3163(2) 0.4709(3) 0.0349(9) Uani 1 1 d . . . . .
C40 C 0.3585(3) 0.38914(18) 0.3458(3) 0.0330(9) Uani 1 1 d . . . . .
C41 C 0.3593(3) 0.38354(19) 0.4379(3) 0.0312(9) Uani 1 1 d . . . . .
C42 C 0.3662(2) 0.43949(18) 0.4950(2) 0.0279(8) Uani 1 1 d . . . . .
C43 C 0.3648(3) 0.43180(19) 0.5864(3) 0.0324(9) Uani 1 1 d . . . . .
H23 H 0.3577 0.3879 0.6082 0.039 Uiso 1 1 calc R U . . .
C44 C 0.3771(3) 0.50674(19) 0.4669(3) 0.0336(9) Uani 1 1 d . . . . .
H24 H 0.3780 0.5146 0.4065 0.040 Uiso 1 1 calc R U . . .
C45 C 0.3863(3) 0.5601(2) 0.5243(3) 0.0352(9) Uani 1 1 d . . . . .
H25 H 0.3941 0.6041 0.5030 0.042 Uiso 1 1 calc R U . . .
C46 C 0.3731(3) 0.48487(19) 0.6435(3) 0.0322(9) Uani 1 1 d . . . . .
H26 H 0.3713 0.4772 0.7037 0.039 Uiso 1 1 calc R U . . .
C47 C 0.3846(2) 0.55170(19) 0.6150(3) 0.0302(8) Uani 1 1 d . . . . .
C48 C 0.3961(2) 0.60701(19) 0.6760(3) 0.0320(9) Uani 1 1 d . . . . .
C49 C 0.4121(3) 0.6737(2) 0.6487(3) 0.0355(9) Uani 1 1 d . . . . .
C50 C 0.4073(3) 0.59653(19) 0.7695(3) 0.0345(9) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_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 1.945(3) . ?
Cu1 N7 1.949(3) . ?
Cu1 N8 2.074(3) . ?
Cu1 N1 2.091(3) . ?
Cu1 N9 2.370(3) . ?
Cu2 N6 1.946(3) . ?
Cu2 N3 1.958(3) . ?
Cu2 N5 2.078(3) . ?
Cu2 N4 2.097(3) . ?
Cu2 N11 2.281(3) 3_566 ?
N1 C1 1.349(4) . ?
N1 C5 1.368(4) . ?
N2 N3 1.340(4) . ?
N2 C6 1.344(4) . ?
N3 C8 1.340(4) . ?
N4 C13 1.343(4) . ?
N4 C9 1.356(4) . ?
N5 C14 1.348(4) . ?
N5 C18 1.361(4) . ?
N6 N7 1.338(4) . ?
N6 C19 1.343(4) . ?
N7 C21 1.348(5) . ?
N8 C26 1.335(4) . ?
N8 C22 1.356(5) . ?
N9 C27 1.150(5) . ?
N10 C28 1.152(5) . ?
N11 C37 1.153(5) . ?
N11 Cu2 2.281(3) 3_566 ?
N12 C38 1.158(5) . ?
N13 C39 1.146(5) . ?
N14 C40 1.156(5) . ?
N15 C49 1.150(5) . ?
N16 C50 1.148(5) . ?
C1 C2 1.378(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.452(4) . ?
C6 C7 1.406(5) . ?
C7 C8 1.398(5) . ?
C7 H5 0.9500 . ?
C8 C9 1.464(5) . ?
C9 C10 1.389(5) . ?
C10 C11 1.382(5) . ?
C10 H6 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H7 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H8 0.9500 . ?
C13 H9 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H10 0.9500 . ?
C15 C16 1.388(6) . ?
C15 H11 0.9500 . ?
C16 C17 1.378(5) . ?
C16 H12 0.9500 . ?
C17 C18 1.382(5) . ?
C17 H13 0.9500 . ?
C18 C19 1.453(5) . ?
C19 C20 1.393(5) . ?
C20 C21 1.397(5) . ?
C20 H14 0.9500 . ?
C21 C22 1.455(5) . ?
C22 C23 1.386(5) . ?
C23 C24 1.376(5) . ?
C23 H15 0.9500 . ?
C24 C25 1.369(6) . ?
C24 H16 0.9500 . ?
C25 C26 1.379(5) . ?
C25 H17 0.9500 . ?
C26 H18 0.9500 . ?
C27 C29 1.424(5) . ?
C28 C29 1.423(5) . ?
C29 C30 1.416(5) . ?
C30 C32 1.420(5) . ?
C30 C31 1.424(5) . ?
C31 C34 1.364(5) . ?
C31 H19 0.9500 . ?
C32 C33 1.363(5) . ?
C32 H20 0.9500 . ?
C33 C35 1.426(5) . ?
C33 H21 0.9500 . ?
C34 C35 1.418(5) . ?
C34 H22 0.9500 . ?
C35 C36 1.414(5) . ?
C36 C37 1.417(5) . ?
C36 C38 1.424(6) . ?
C39 C41 1.423(5) . ?
C40 C41 1.425(6) . ?
C41 C42 1.405(5) . ?
C42 C44 1.426(5) . ?
C42 C43 1.426(5) . ?
C43 C46 1.357(5) . ?
C43 H23 0.9500 . ?
C44 C45 1.365(5) . ?
C44 H24 0.9500 . ?
C45 C47 1.419(5) . ?
C45 H25 0.9500 . ?
C46 C47 1.421(5) . ?
C46 H26 0.9500 . ?
C47 C48 1.426(5) . ?
C48 C50 1.422(6) . ?
C48 C49 1.427(6) . ?

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 92.32(12) . . ?
N2 Cu1 N8 170.36(11) . . ?
N7 Cu1 N8 79.70(11) . . ?
N2 Cu1 N1 79.66(11) . . ?
N7 Cu1 N1 167.22(12) . . ?
N8 Cu1 N1 107.19(11) . . ?
N2 Cu1 N9 96.65(11) . . ?
N7 Cu1 N9 98.06(12) . . ?
N8 Cu1 N9 89.86(11) . . ?
N1 Cu1 N9 92.78(11) . . ?
N6 Cu2 N3 92.40(12) . . ?
N6 Cu2 N5 79.81(11) . . ?
N3 Cu2 N5 169.83(12) . . ?
N6 Cu2 N4 167.33(12) . . ?
N3 Cu2 N4 79.41(11) . . ?
N5 Cu2 N4 107.08(11) . . ?
N6 Cu2 N11 91.08(12) . 3_566 ?
N3 Cu2 N11 93.26(12) . 3_566 ?
N5 Cu2 N11 93.40(12) . 3_566 ?
N4 Cu2 N11 98.97(11) . 3_566 ?
C1 N1 C5 116.7(3) . . ?
C1 N1 Cu1 130.5(2) . . ?
C5 N1 Cu1 112.6(2) . . ?
N3 N2 C6 108.3(3) . . ?
N3 N2 Cu1 133.8(2) . . ?
C6 N2 Cu1 117.9(2) . . ?
N2 N3 C8 108.9(3) . . ?
N2 N3 Cu2 133.1(2) . . ?
C8 N3 Cu2 118.0(2) . . ?
C13 N4 C9 117.7(3) . . ?
C13 N4 Cu2 129.3(2) . . ?
C9 N4 Cu2 112.9(2) . . ?
C14 N5 C18 117.6(3) . . ?
C14 N5 Cu2 129.9(2) . . ?
C18 N5 Cu2 112.5(2) . . ?
N7 N6 C19 108.7(3) . . ?
N7 N6 Cu2 133.4(2) . . ?
C19 N6 Cu2 117.8(2) . . ?
N6 N7 C21 108.6(3) . . ?
N6 N7 Cu1 133.8(2) . . ?
C21 N7 Cu1 117.4(2) . . ?
C26 N8 C22 117.9(3) . . ?
C26 N8 Cu1 129.1(2) . . ?
C22 N8 Cu1 113.0(2) . . ?
C27 N9 Cu1 158.9(3) . . ?
C37 N11 Cu2 158.2(3) . 3_566 ?
N1 C1 C2 123.8(3) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 118.6(3) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.4(3) . . ?
N1 C5 C6 114.2(3) . . ?
C4 C5 C6 123.4(3) . . ?
N2 C6 C7 109.8(3) . . ?
N2 C6 C5 115.3(3) . . ?
C7 C6 C5 134.8(3) . . ?
C8 C7 C6 103.1(3) . . ?
C8 C7 H5 128.5 . . ?
C6 C7 H5 128.5 . . ?
N3 C8 C7 110.0(3) . . ?
N3 C8 C9 115.0(3) . . ?
C7 C8 C9 135.0(3) . . ?
N4 C9 C10 122.6(3) . . ?
N4 C9 C8 114.5(3) . . ?
C10 C9 C8 122.9(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 H6 120.6 . . ?
C9 C10 H6 120.6 . . ?
C10 C11 C12 118.9(3) . . ?
C10 C11 H7 120.6 . . ?
C12 C11 H7 120.6 . . ?
C13 C12 C11 119.1(3) . . ?
C13 C12 H8 120.5 . . ?
C11 C12 H8 120.5 . . ?
N4 C13 C12 122.9(3) . . ?
N4 C13 H9 118.5 . . ?
C12 C13 H9 118.5 . . ?
N5 C14 C15 123.1(3) . . ?
N5 C14 H10 118.5 . . ?
C15 C14 H10 118.5 . . ?
C14 C15 C16 119.2(4) . . ?
C14 C15 H11 120.4 . . ?
C16 C15 H11 120.4 . . ?
C17 C16 C15 118.1(4) . . ?
C17 C16 H12 120.9 . . ?
C15 C16 H12 120.9 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H13 119.8 . . ?
C18 C17 H13 119.8 . . ?
N5 C18 C17 121.6(3) . . ?
N5 C18 C19 114.7(3) . . ?
C17 C18 C19 123.7(3) . . ?
N6 C19 C20 109.5(3) . . ?
N6 C19 C18 114.7(3) . . ?
C20 C19 C18 135.8(3) . . ?
C19 C20 C21 103.9(3) . . ?
C19 C20 H14 128.0 . . ?
C21 C20 H14 128.0 . . ?
N7 C21 C20 109.3(3) . . ?
N7 C21 C22 114.8(3) . . ?
C20 C21 C22 135.9(3) . . ?
N8 C22 C23 121.2(3) . . ?
N8 C22 C21 114.4(3) . . ?
C23 C22 C21 124.4(3) . . ?
C24 C23 C22 119.4(4) . . ?
C24 C23 H15 120.3 . . ?
C22 C23 H15 120.3 . . ?
C25 C24 C23 119.7(4) . . ?
C25 C24 H16 120.2 . . ?
C23 C24 H16 120.2 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 H17 121.0 . . ?
C26 C25 H17 121.0 . . ?
N8 C26 C25 123.7(3) . . ?
N8 C26 H18 118.2 . . ?
C25 C26 H18 118.2 . . ?
N9 C27 C29 176.2(4) . . ?
N10 C28 C29 176.8(4) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 C27 120.7(3) . . ?
C28 C29 C27 117.7(3) . . ?
C29 C30 C32 121.4(3) . . ?
C29 C30 C31 122.2(3) . . ?
C32 C30 C31 116.5(3) . . ?
C34 C31 C30 121.5(3) . . ?
C34 C31 H19 119.3 . . ?
C30 C31 H19 119.3 . . ?
C33 C32 C30 121.9(4) . . ?
C33 C32 H20 119.1 . . ?
C30 C32 H20 119.1 . . ?
C32 C33 C35 121.8(3) . . ?
C32 C33 H21 119.1 . . ?
C35 C33 H21 119.1 . . ?
C31 C34 C35 122.2(4) . . ?
C31 C34 H22 118.9 . . ?
C35 C34 H22 118.9 . . ?
C36 C35 C34 123.0(3) . . ?
C36 C35 C33 120.8(3) . . ?
C34 C35 C33 116.1(3) . . ?
C35 C36 C37 121.3(4) . . ?
C35 C36 C38 122.2(3) . . ?
C37 C36 C38 116.5(3) . . ?
N11 C37 C36 177.9(4) . . ?
N12 C38 C36 179.2(4) . . ?
N13 C39 C41 177.7(5) . . ?
N14 C40 C41 178.5(4) . . ?
C42 C41 C39 121.8(4) . . ?
C42 C41 C40 123.1(3) . . ?
C39 C41 C40 114.8(3) . . ?
C41 C42 C44 122.9(3) . . ?
C41 C42 C43 121.3(3) . . ?
C44 C42 C43 115.8(3) . . ?
C46 C43 C42 122.5(3) . . ?
C46 C43 H23 118.8 . . ?
C42 C43 H23 118.8 . . ?
C45 C44 C42 121.8(4) . . ?
C45 C44 H24 119.1 . . ?
C42 C44 H24 119.1 . . ?
C44 C45 C47 121.8(4) . . ?
C44 C45 H25 119.1 . . ?
C47 C45 H25 119.1 . . ?
C43 C46 C47 121.4(4) . . ?
C43 C46 H26 119.3 . . ?
C47 C46 H26 119.3 . . ?
C45 C47 C46 116.8(3) . . ?
C45 C47 C48 122.1(3) . . ?
C46 C47 C48 121.1(4) . . ?
C50 C48 C47 121.2(3) . . ?
C50 C48 C49 117.0(4) . . ?
C47 C48 C49 121.1(4) . . ?
N15 C49 C48 179.7(4) . . ?
N16 C50 C48 178.8(4) . . ?

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(4) . . . . ?
Cu1 N2 N3 C8 178.3(3) . . . . ?
C6 N2 N3 Cu2 -177.3(3) . . . . ?
Cu1 N2 N3 Cu2 1.3(5) . . . . ?
C19 N6 N7 C21 0.1(4) . . . . ?
Cu2 N6 N7 C21 -176.2(3) . . . . ?
C19 N6 N7 Cu1 174.8(3) . . . . ?
Cu2 N6 N7 Cu1 -1.5(5) . . . . ?
C5 N1 C1 C2 0.8(5) . . . . ?
Cu1 N1 C1 C2 -174.8(3) . . . . ?
N1 C1 C2 C3 -0.6(6) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 0.8(5) . . . . ?
C1 N1 C5 C4 -0.3(5) . . . . ?
Cu1 N1 C5 C4 176.2(3) . . . . ?
C1 N1 C5 C6 178.3(3) . . . . ?
Cu1 N1 C5 C6 -5.3(4) . . . . ?
C3 C4 C5 N1 -0.5(5) . . . . ?
C3 C4 C5 C6 -178.9(3) . . . . ?
N3 N2 C6 C7 0.3(4) . . . . ?
Cu1 N2 C6 C7 -178.5(2) . . . . ?
N3 N2 C6 C5 -178.0(3) . . . . ?
Cu1 N2 C6 C5 3.2(4) . . . . ?
N1 C5 C6 N2 1.7(4) . . . . ?
C4 C5 C6 N2 -179.8(3) . . . . ?
N1 C5 C6 C7 -176.1(4) . . . . ?
C4 C5 C6 C7 2.4(6) . . . . ?
N2 C6 C7 C8 -0.3(4) . . . . ?
C5 C6 C7 C8 177.6(4) . . . . ?
N2 N3 C8 C7 0.0(4) . . . . ?
Cu2 N3 C8 C7 177.6(2) . . . . ?
N2 N3 C8 C9 179.8(3) . . . . ?
Cu2 N3 C8 C9 -2.7(4) . . . . ?
C6 C7 C8 N3 0.2(4) . . . . ?
C6 C7 C8 C9 -179.5(4) . . . . ?
C13 N4 C9 C10 2.3(5) . . . . ?
Cu2 N4 C9 C10 -175.4(3) . . . . ?
C13 N4 C9 C8 -177.6(3) . . . . ?
Cu2 N4 C9 C8 4.7(4) . . . . ?
N3 C8 C9 N4 -1.6(4) . . . . ?
C7 C8 C9 N4 178.1(4) . . . . ?
N3 C8 C9 C10 178.5(3) . . . . ?
C7 C8 C9 C10 -1.8(6) . . . . ?
N4 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 C11 179.7(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C9 N4 C13 C12 -2.8(5) . . . . ?
Cu2 N4 C13 C12 174.4(3) . . . . ?
C11 C12 C13 N4 1.3(6) . . . . ?
C18 N5 C14 C15 -2.3(6) . . . . ?
Cu2 N5 C14 C15 175.0(3) . . . . ?
N5 C14 C15 C16 -0.1(6) . . . . ?
C14 C15 C16 C17 2.5(7) . . . . ?
C15 C16 C17 C18 -2.6(6) . . . . ?
C14 N5 C18 C17 2.1(5) . . . . ?
Cu2 N5 C18 C17 -175.6(3) . . . . ?
C14 N5 C18 C19 -177.1(3) . . . . ?
Cu2 N5 C18 C19 5.1(4) . . . . ?
C16 C17 C18 N5 0.3(6) . . . . ?
C16 C17 C18 C19 179.5(4) . . . . ?
N7 N6 C19 C20 -0.6(4) . . . . ?
Cu2 N6 C19 C20 176.4(3) . . . . ?
N7 N6 C19 C18 177.6(3) . . . . ?
Cu2 N6 C19 C18 -5.4(4) . . . . ?
N5 C18 C19 N6 -0.2(5) . . . . ?
C17 C18 C19 N6 -179.5(4) . . . . ?
N5 C18 C19 C20 177.4(4) . . . . ?
C17 C18 C19 C20 -1.9(7) . . . . ?
N6 C19 C20 C21 0.8(4) . . . . ?
C18 C19 C20 C21 -176.9(4) . . . . ?
N6 N7 C21 C20 0.4(4) . . . . ?
Cu1 N7 C21 C20 -175.3(3) . . . . ?
N6 N7 C21 C22 -178.4(3) . . . . ?
Cu1 N7 C21 C22 5.9(4) . . . . ?
C19 C20 C21 N7 -0.7(4) . . . . ?
C19 C20 C21 C22 177.7(4) . . . . ?
C26 N8 C22 C23 -4.5(5) . . . . ?
Cu1 N8 C22 C23 174.2(3) . . . . ?
C26 N8 C22 C21 175.3(3) . . . . ?
Cu1 N8 C22 C21 -6.0(4) . . . . ?
N7 C21 C22 N8 0.4(5) . . . . ?
C20 C21 C22 N8 -177.9(4) . . . . ?
N7 C21 C22 C23 -179.8(4) . . . . ?
C20 C21 C22 C23 1.9(7) . . . . ?
N8 C22 C23 C24 2.8(6) . . . . ?
C21 C22 C23 C24 -177.0(4) . . . . ?
C22 C23 C24 C25 1.1(6) . . . . ?
C23 C24 C25 C26 -2.9(6) . . . . ?
C22 N8 C26 C25 2.5(5) . . . . ?
Cu1 N8 C26 C25 -175.9(3) . . . . ?
C24 C25 C26 N8 1.2(6) . . . . ?
C28 C29 C30 C32 -4.7(5) . . . . ?
C27 C29 C30 C32 176.6(3) . . . . ?
C28 C29 C30 C31 175.4(3) . . . . ?
C27 C29 C30 C31 -3.3(5) . . . . ?
C29 C30 C31 C34 177.1(3) . . . . ?
C32 C30 C31 C34 -2.8(5) . . . . ?
C29 C30 C32 C33 -176.9(3) . . . . ?
C31 C30 C32 C33 2.9(5) . . . . ?
C30 C32 C33 C35 -0.3(6) . . . . ?
C30 C31 C34 C35 0.0(5) . . . . ?
C31 C34 C35 C36 -176.7(3) . . . . ?
C31 C34 C35 C33 2.6(5) . . . . ?
C32 C33 C35 C36 176.8(3) . . . . ?
C32 C33 C35 C34 -2.5(5) . . . . ?
C34 C35 C36 C37 -179.7(3) . . . . ?
C33 C35 C36 C37 1.0(5) . . . . ?
C34 C35 C36 C38 -0.1(5) . . . . ?
C33 C35 C36 C38 -179.3(3) . . . . ?
C39 C41 C42 C44 170.2(3) . . . . ?
C40 C41 C42 C44 -2.7(5) . . . . ?
C39 C41 C42 C43 -8.3(5) . . . . ?
C40 C41 C42 C43 178.7(3) . . . . ?
C41 C42 C43 C46 178.7(3) . . . . ?
C44 C42 C43 C46 0.1(5) . . . . ?
C41 C42 C44 C45 -178.2(3) . . . . ?
C43 C42 C44 C45 0.5(5) . . . . ?
C42 C44 C45 C47 -0.7(5) . . . . ?
C42 C43 C46 C47 -0.5(5) . . . . ?
C44 C45 C47 C46 0.3(5) . . . . ?
C44 C45 C47 C48 178.7(3) . . . . ?
C43 C46 C47 C45 0.3(5) . . . . ?
C43 C46 C47 C48 -178.2(3) . . . . ?
C45 C47 C48 C50 -171.4(3) . . . . ?
C46 C47 C48 C50 7.0(5) . . . . ?
C45 C47 C48 C49 -1.3(5) . . . . ?
C46 C47 C48 C49 177.1(3) . . . . ?

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

#==============================================================================
# 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'
_exptl_crystal_preparation       'Magnetic properties'
