# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_CPM-131
_database_code_depnum_ccdc_archive 'CCDC 1061788'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(TPyP-Fe)Zn(SiF6)]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 F6 Fe N8 O2 Si Zn'
_chemical_formula_sum            'C40 H24 F6 Fe N8 O2 Si Zn'
_chemical_formula_weight         912.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   P4/mmm

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'

_cell_length_a                   13.9664(3)
_cell_length_b                   13.9664(3)
_cell_length_c                   7.7060(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1503.13(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    1548
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      24.02

_exptl_crystal_description       square
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      1.0
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             660
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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         0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            6590
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         24.99
_reflns_number_total             735
_reflns_number_gt                624
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.2000P)²+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.087(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         735
_refine_ls_number_parameters     65
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0883
_refine_ls_wR_factor_ref         0.2595
_refine_ls_wR_factor_gt          0.2524
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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
Zn1 Zn 0.5000 0.5000 -1.0000 0.0225(10) Uani 1 16 d S . .
Fe1 Fe 0.0000 0.0000 -1.0000 0.0254(10) Uani 1 16 d S . .
Si1 Si 0.5000 0.5000 -0.5000 0.0193(13) Uani 1 16 d S . .
F1 F 0.5000 0.5000 -0.7277(12) 0.036(2) Uani 1 8 d S . .
F2 F 0.5000 0.3806(6) -0.5000 0.106(5) Uani 1 4 d S . .
N1 N 0.0000 0.1478(6) -1.0000 0.038(2) Uani 1 4 d S . .
N2 N 0.3919(4) 0.3919(4) -1.0000 0.029(2) Uani 1 4 d S . .
C1 C 0.0486(6) 0.3034(5) -1.0000 0.058(3) Uani 1 2 d S . .
H1A H 0.0892 0.3589 -1.0000 0.069 Uiso 1 2 d SR . .
C2 C 0.0792(6) 0.2060(6) -1.0000 0.045(2) Uani 1 2 d S . .
C3 C 0.1746(5) 0.1746(5) -1.0000 0.040(3) Uani 1 4 d S . .
C4 C 0.2503(5) 0.2503(5) -1.0000 0.041(3) Uani 1 4 d S . .
C5 C 0.2589(8) 0.3131(8) -0.8608(16) 0.043(3) Uani 0.50 1 d P . .
H5A H 0.2171 0.3087 -0.7623 0.052 Uiso 0.50 1 d PR . .
C6 C 0.3316(8) 0.3843(8) -0.8700(15) 0.038(3) Uani 0.50 1 d P . .
H6A H 0.3371 0.4302 -0.7778 0.046 Uiso 0.50 1 d PR . .
O1W O 0.0000 0.0000 -0.721(3) 0.100(6) Uani 1 8 d S . .


_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
Zn1 F1 2.099(9) . ?
Zn1 F1 2.099(9) 9_663 ?
Zn1 N2 2.135(8) 9_663 ?
Zn1 N2 2.135(8) . ?
Zn1 N2 2.135(8) 11_563 ?
Zn1 N2 2.135(8) 3_655 ?
Fe1 N1 2.064(9) 3 ?
Fe1 N1 2.064(9) . ?
Fe1 N1 2.064(9) 9_553 ?
Fe1 N1 2.064(9) 11_553 ?
Fe1 O1W 2.15(2) 9_553 ?
Fe1 O1W 2.15(2) . ?
Si1 F2 1.667(8) . ?
Si1 F2 1.667(8) 11_564 ?
Si1 F2 1.667(8) 3_655 ?
Si1 F2 1.667(8) 9_664 ?
Si1 F1 1.754(9) . ?
Si1 F1 1.754(9) 9_664 ?
N1 C2 1.372(10) . ?
N1 C2 1.372(10) 5_553 ?
N2 C6 1.313(12) 10_553 ?
N2 C6 1.313(12) 7_553 ?
N2 C6 1.313(12) . ?
N2 C6 1.313(12) 16 ?
C1 C1 1.357(17) 5_553 ?
C1 C2 1.426(11) . ?
C1 H1A 0.9600 . ?
C2 C3 1.403(9) . ?
C3 C2 1.403(9) 7_553 ?
C3 C4 1.496(14) . ?
C4 C5 1.391(12) . ?
C4 C5 1.391(12) 16 ?
C4 C5 1.391(12) 10_553 ?
C4 C5 1.391(12) 7_553 ?
C5 C5 1.07(2) 16 ?
C5 C6 1.422(15) . ?
C5 C6 1.771(15) 16 ?
C5 H5A 0.9599 . ?
C6 C6 1.04(2) 16 ?
C6 C5 1.771(15) 16 ?
C6 C6 2.00(2) 10_553 ?
C6 H6A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Zn1 F1 180.000(1) . 9_663 ?
F1 Zn1 N2 90.000(1) . 9_663 ?
F1 Zn1 N2 90.000(1) 9_663 9_663 ?
F1 Zn1 N2 90.000(1) . . ?
F1 Zn1 N2 90.000(1) 9_663 . ?
N2 Zn1 N2 180.000(1) 9_663 . ?
F1 Zn1 N2 90.000(1) . 11_563 ?
F1 Zn1 N2 90.000(1) 9_663 11_563 ?
N2 Zn1 N2 90.000(1) 9_663 11_563 ?
N2 Zn1 N2 90.0 . 11_563 ?
F1 Zn1 N2 90.000(1) . 3_655 ?
F1 Zn1 N2 90.000(1) 9_663 3_655 ?
N2 Zn1 N2 90.0 9_663 3_655 ?
N2 Zn1 N2 90.0 . 3_655 ?
N2 Zn1 N2 180.000(1) 11_563 3_655 ?
N1 Fe1 N1 90.0 3 . ?
N1 Fe1 N1 90.000(1) 3 9_553 ?
N1 Fe1 N1 180.000(1) . 9_553 ?
N1 Fe1 N1 180.000(1) 3 11_553 ?
N1 Fe1 N1 90.000(1) . 11_553 ?
N1 Fe1 N1 90.0 9_553 11_553 ?
N1 Fe1 O1W 90.000(2) 3 9_553 ?
N1 Fe1 O1W 90.000(2) . 9_553 ?
N1 Fe1 O1W 90.000(2) 9_553 9_553 ?
N1 Fe1 O1W 90.000(2) 11_553 9_553 ?
N1 Fe1 O1W 90.000(2) 3 . ?
N1 Fe1 O1W 90.000(2) . . ?
N1 Fe1 O1W 90.000(2) 9_553 . ?
N1 Fe1 O1W 90.000(2) 11_553 . ?
O1W Fe1 O1W 180.000(2) 9_553 . ?
F2 Si1 F2 90.0 . 11_564 ?
F2 Si1 F2 90.0 . 3_655 ?
F2 Si1 F2 180.0 11_564 3_655 ?
F2 Si1 F2 180.0 . 9_664 ?
F2 Si1 F2 90.0 11_564 9_664 ?
F2 Si1 F2 90.0 3_655 9_664 ?
F2 Si1 F1 90.000(1) . . ?
F2 Si1 F1 90.0 11_564 . ?
F2 Si1 F1 90.0 3_655 . ?
F2 Si1 F1 90.000(1) 9_664 . ?
F2 Si1 F1 90.000(1) . 9_664 ?
F2 Si1 F1 90.0 11_564 9_664 ?
F2 Si1 F1 90.0 3_655 9_664 ?
F2 Si1 F1 90.000(1) 9_664 9_664 ?
F1 Si1 F1 180.000(1) . 9_664 ?
Si1 F1 Zn1 180.0 . . ?
C2 N1 C2 107.4(9) . 5_553 ?
C2 N1 Fe1 126.3(4) . . ?
C2 N1 Fe1 126.3(4) 5_553 . ?
C6 N2 C6 46.6(10) 10_553 7_553 ?
C6 N2 C6 99.5(11) 10_553 . ?
C6 N2 C6 118.6(11) 7_553 . ?
C6 N2 C6 118.6(11) 10_553 16 ?
C6 N2 C6 99.5(11) 7_553 16 ?
C6 N2 C6 46.6(10) . 16 ?
C6 N2 Zn1 120.7(6) 10_553 . ?
C6 N2 Zn1 120.7(6) 7_553 . ?
C6 N2 Zn1 120.7(6) . . ?
C6 N2 Zn1 120.7(6) 16 . ?
C1 C1 C2 107.4(5) 5_553 . ?
C1 C1 H1A 126.2 5_553 . ?
C2 C1 H1A 126.4 . . ?
N1 C2 C3 125.4(7) . . ?
N1 C2 C1 108.9(7) . . ?
C3 C2 C1 125.7(8) . . ?
C2 C3 C2 126.5(10) . 7_553 ?
C2 C3 C4 116.8(5) . . ?
C2 C3 C4 116.8(5) 7_553 . ?
C5 C4 C5 45.3(10) . 16 ?
C5 C4 C5 100.9(11) . 10_553 ?
C5 C4 C5 119.0(10) 16 10_553 ?
C5 C4 C5 119.0(10) . 7_553 ?
C5 C4 C5 100.9(11) 16 7_553 ?
C5 C4 C5 45.3(10) 10_553 7_553 ?
C5 C4 C3 120.5(5) . . ?
C5 C4 C3 120.5(5) 16 . ?
C5 C4 C3 120.5(5) 10_553 . ?
C5 C4 C3 120.5(5) 7_553 . ?
C5 C5 C4 67.4(5) 16 . ?
C5 C5 C6 89.4(7) 16 . ?
C4 C5 C6 117.7(9) . . ?
C5 C5 C6 53.4(5) 16 16 ?
C4 C5 C6 98.5(8) . 16 ?
C6 C5 C6 35.9(8) . 16 ?
C5 C5 H5A 112.6 16 . ?
C4 C5 H5A 121.0 . . ?
C6 C5 H5A 121.3 . . ?
C6 C5 H5A 130.0 16 . ?
C6 C6 N2 66.7(5) 16 . ?
C6 C6 C5 90.6(7) 16 . ?
N2 C6 C5 123.5(10) . . ?
C6 C6 C5 53.4(5) 16 16 ?
N2 C6 C5 101.8(8) . 16 ?
C5 C6 C5 37.2(8) . 16 ?
C6 C6 C6 90.000(1) 16 10_553 ?
N2 C6 C6 40.3(5) . 10_553 ?
C5 C6 C6 92.9(7) . 10_553 ?
C5 C6 C6 92.3(5) 16 10_553 ?
C6 C6 H6A 114.6 16 . ?
N2 C6 H6A 117.4 . . ?
C5 C6 H6A 119.1 . . ?
C5 C6 H6A 129.9 16 . ?
C6 C6 H6A 137.7 10_553 . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.403
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.278
####################################################################### 
# 
# 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_CPM-132
_database_code_depnum_ccdc_archive 'CCDC 1061789'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[(TPyP-Zn)2F2Zn2(SiF6)]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C80 H48 F8 N16 Si Zn4, 4(C H Cl3)'
_chemical_formula_sum            ' C84 H52 Cl12 F8 N16 Si Zn4'
_chemical_formula_weight         2152.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   13.985(10)
_cell_length_b                   13.985(10)
_cell_length_c                   24.40(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4772(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    472
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      21.06

_exptl_crystal_description       square
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      1.5
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    1.409
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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         0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            4827
_diffrn_reflns_av_R_equivalents  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1754
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         26.80
_reflns_number_total             2576
_reflns_number_gt                1140
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1389P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2576
_refine_ls_number_parameters     150
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.2014
_refine_ls_R_factor_gt           0.0875
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_restrained_S_all      0.988
_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
Zn1 Zn 0.0000 0.0000 0.34038(10) 0.0257(6) Uani 1 4 d S . .
Zn2 Zn 0.0000 0.0000 0.17554(10) 0.0249(6) Uani 1 4 d S . .
Si1 Si 0.0000 0.0000 0.5000 0.0206(16) Uani 1 8 d S . .
F1 F 0.0000 0.0000 0.2582(4) 0.028(2) Uani 1 4 d S . .
F2 F 0.0000 0.0000 0.4292(5) 0.033(3) Uani 1 4 d S . .
F3 F -0.0062(6) 0.1189(5) 0.5000 0.050(2) Uani 1 2 d S . .
N1 N 0.1229(5) 0.0941(5) 0.3450(3) 0.0268(18) Uani 1 1 d . . .
N2 N 0.3529(5) 0.4908(4) 0.3389(4) 0.029(2) Uani 1 1 d . . .
C1 C 0.1845(6) 0.0992(6) 0.3035(5) 0.034(2) Uani 1 1 d . . .
H1A H 0.1792 0.0551 0.2751 0.040 Uiso 1 1 calc R . .
C2 C 0.2564(6) 0.1675(6) 0.3009(4) 0.034(2) Uani 1 1 d . . .
H2A H 0.2979 0.1692 0.2712 0.041 Uiso 1 1 calc R . .
C3 C 0.2658(6) 0.2342(6) 0.3438(4) 0.032(2) Uani 1 1 d . . .
C4 C 0.2037(6) 0.2250(6) 0.3882(4) 0.034(2) Uani 1 1 d . . .
H4A H 0.2091 0.2660 0.4180 0.041 Uiso 1 1 calc R . .
C5 C 0.1332(6) 0.1540(6) 0.3877(5) 0.034(2) Uani 1 1 d . . .
H5A H 0.0926 0.1480 0.4177 0.040 Uiso 1 1 calc R . .
C6 C 0.3375(6) 0.3144(6) 0.3401(4) 0.029(2) Uani 1 1 d . . .
C7 C 0.2990(5) 0.4081(6) 0.3401(4) 0.028(2) Uani 1 1 d . . .
C8 C 0.1995(6) 0.4314(6) 0.3429(5) 0.039(3) Uani 1 1 d . . .
H8A H 0.1488 0.3884 0.3447 0.047 Uiso 1 1 calc R . .
C9 C 0.1933(6) 0.5272(6) 0.3423(5) 0.038(3) Uani 1 1 d . . .
H9A H 0.1371 0.5627 0.3435 0.045 Uiso 1 1 calc R . .
C10 C 0.2895(6) 0.5654(6) 0.3396(5) 0.034(2) Uani 1 1 d . . .
Cl1 Cl 0.3846(8) 0.1757(8) 0.5000 0.184(4) Uani 1 2 d SU . .
Cl2 Cl 0.3604(6) 0.0051(6) 0.4409(4) 0.203(4) Uani 1 1 d U . .
C11 C 0.327(2) 0.072(2) 0.5000 0.145(11) Uani 1 2 d SU . .
H11A H 0.2583 0.0827 0.5000 0.174 Uiso 1 2 calc SR . .


_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
Zn1 F1 2.005(12) . ?
Zn1 F2 2.167(12) . ?
Zn1 N1 2.168(7) 2 ?
Zn1 N1 2.168(7) . ?
Zn1 N1 2.168(7) 4 ?
Zn1 N1 2.168(7) 3 ?
Zn2 F1 2.016(12) . ?
Zn2 N2 2.091(7) 14_445 ?
Zn2 N2 2.091(7) 13 ?
Zn2 N2 2.091(7) 16_545 ?
Zn2 N2 2.091(7) 15_455 ?
Si1 F3 1.665(7) 11_556 ?
Si1 F3 1.665(7) 9_556 ?
Si1 F3 1.665(7) . ?
Si1 F3 1.665(7) 3 ?
Si1 F2 1.728(11) 9_556 ?
Si1 F2 1.728(11) . ?
N1 C1 1.332(12) . ?
N1 C5 1.344(12) . ?
N2 C10 1.369(10) . ?
N2 C7 1.381(10) . ?
N2 Zn2 2.091(7) 13 ?
C1 C2 1.389(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.408(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.394(13) . ?
C3 C6 1.507(11) . ?
C4 C5 1.399(11) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C10 1.402(11) 3_655 ?
C6 C7 1.418(11) . ?
C7 C8 1.431(11) . ?
C8 C9 1.342(11) . ?
C8 H8A 0.9300 . ?
C9 C10 1.450(12) . ?
C9 H9A 0.9300 . ?
C10 C6 1.402(11) 4_565 ?
Cl1 C11 1.66(3) . ?
Cl2 C11 1.78(2) . ?
C11 Cl2 1.78(2) 10_556 ?
C11 H11A 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
F1 Zn1 F2 180.000(1) . . ?
F1 Zn1 N1 93.0(2) . 2 ?
F2 Zn1 N1 87.0(2) . 2 ?
F1 Zn1 N1 93.0(2) . . ?
F2 Zn1 N1 87.0(2) . . ?
N1 Zn1 N1 174.0(4) 2 . ?
F1 Zn1 N1 93.0(2) . 4 ?
F2 Zn1 N1 87.0(2) . 4 ?
N1 Zn1 N1 89.84(2) 2 4 ?
N1 Zn1 N1 89.84(2) . 4 ?
F1 Zn1 N1 93.0(2) . 3 ?
F2 Zn1 N1 87.0(2) . 3 ?
N1 Zn1 N1 89.84(2) 2 3 ?
N1 Zn1 N1 89.84(2) . 3 ?
N1 Zn1 N1 174.0(4) 4 3 ?
F1 Zn2 N2 99.7(2) . 14_445 ?
F1 Zn2 N2 99.7(2) . 13 ?
N2 Zn2 N2 160.6(5) 14_445 13 ?
F1 Zn2 N2 99.7(2) . 16_545 ?
N2 Zn2 N2 88.37(8) 14_445 16_545 ?
N2 Zn2 N2 88.37(8) 13 16_545 ?
F1 Zn2 N2 99.7(2) . 15_455 ?
N2 Zn2 N2 88.37(8) 14_445 15_455 ?
N2 Zn2 N2 88.37(8) 13 15_455 ?
N2 Zn2 N2 160.6(5) 16_545 15_455 ?
F3 Si1 F3 90.000(1) 11_556 9_556 ?
F3 Si1 F3 90.000(1) 11_556 . ?
F3 Si1 F3 180.000(1) 9_556 . ?
F3 Si1 F3 180.000(1) 11_556 3 ?
F3 Si1 F3 90.000(1) 9_556 3 ?
F3 Si1 F3 90.000(1) . 3 ?
F3 Si1 F2 90.000(1) 11_556 9_556 ?
F3 Si1 F2 90.000(1) 9_556 9_556 ?
F3 Si1 F2 90.000(1) . 9_556 ?
F3 Si1 F2 90.000(1) 3 9_556 ?
F3 Si1 F2 90.000(1) 11_556 . ?
F3 Si1 F2 90.000(1) 9_556 . ?
F3 Si1 F2 90.000(1) . . ?
F3 Si1 F2 90.000(1) 3 . ?
F2 Si1 F2 180.000(1) 9_556 . ?
Zn1 F1 Zn2 180.0 . . ?
Si1 F2 Zn1 180.0 . . ?
C1 N1 C5 119.1(7) . . ?
C1 N1 Zn1 120.4(6) . . ?
C5 N1 Zn1 120.3(6) . . ?
C10 N2 C7 106.5(7) . . ?
C10 N2 Zn2 126.3(6) . 13 ?
C7 N2 Zn2 126.3(5) . 13 ?
N1 C1 C2 122.7(9) . . ?
N1 C1 H1A 118.7 . . ?
C2 C1 H1A 118.7 . . ?
C1 C2 C3 119.3(9) . . ?
C1 C2 H2A 120.3 . . ?
C3 C2 H2A 120.3 . . ?
C4 C3 C2 117.3(8) . . ?
C4 C3 C6 122.0(8) . . ?
C2 C3 C6 120.7(9) . . ?
C3 C4 C5 119.9(9) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
N1 C5 C4 121.6(9) . . ?
N1 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C10 C6 C7 126.7(7) 3_655 . ?
C10 C6 C3 117.4(7) 3_655 . ?
C7 C6 C3 115.8(7) . . ?
N2 C7 C6 124.5(7) . . ?
N2 C7 C8 110.0(7) . . ?
C6 C7 C8 125.5(7) . . ?
C9 C8 C7 106.8(7) . . ?
C9 C8 H8A 126.6 . . ?
C7 C8 H8A 126.6 . . ?
C8 C9 C10 107.9(7) . . ?
C8 C9 H9A 126.0 . . ?
C10 C9 H9A 126.0 . . ?
N2 C10 C6 125.3(8) . 4_565 ?
N2 C10 C9 108.7(7) . . ?
C6 C10 C9 125.9(7) 4_565 . ?
Cl1 C11 Cl2 109.6(11) . . ?
Cl1 C11 Cl2 109.6(11) . 10_556 ?
Cl2 C11 Cl2 108(2) . 10_556 ?
Cl1 C11 H11A 109.8 . . ?
Cl2 C11 H11A 109.8 . . ?
Cl2 C11 H11A 109.8 10_556 . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        26.80
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.246
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.166
####################################################################### 
# 
# 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_CPM-133
_database_code_depnum_ccdc_archive 'CCDC 1061790'
_audit_update_record             
;
2015-04-27 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        '[TPyP-Cu]n'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H24 Cu N8'
_chemical_formula_sum            'C40 H24 Cu N8'
_chemical_formula_weight         680.22

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

_symmetry_cell_setting           Rhombohedral
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   33.0984(19)
_cell_length_b                   33.0984(19)
_cell_length_c                   9.3673(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8887.1(13)
_cell_formula_units_Z            9
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    1401
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.54

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      1.10
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2924
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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         0
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            13910
_diffrn_reflns_av_R_equivalents  0.0774
_diffrn_reflns_av_sigmaI/netI    0.0808
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.23
_diffrn_reflns_theta_max         25.07
_reflns_number_total             3506
_reflns_number_gt                2311
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0296P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3506
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.0899
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.3333 0.1667 0.1667 0.01906(14) Uani 1 2 d S . .
N1 N 0.27523(8) 0.16779(8) 0.2397(2) 0.0211(5) Uani 1 1 d . . .
N2 N 0.33363(8) 0.20054(8) -0.0191(2) 0.0232(6) Uani 1 1 d . . .
N3 N 0.19909(8) 0.28943(8) -0.0734(2) 0.0275(6) Uani 1 1 d . . .
N4 N 0.49422(12) 0.25909(12) -0.5004(3) 0.0643(10) Uani 1 1 d . . .
C1 C 0.36654(10) 0.21621(9) -0.1253(3) 0.0236(7) Uani 1 1 d . . .
C2 C 0.35974(10) 0.24690(11) -0.2192(3) 0.0334(8) Uani 1 1 d . . .
H2A H 0.3772 0.2617 -0.3000 0.040 Uiso 1 1 calc R . .
C3 C 0.32347(11) 0.25006(11) -0.1678(3) 0.0356(8) Uani 1 1 d . . .
H3A H 0.3112 0.2674 -0.2068 0.043 Uiso 1 1 calc R . .
C4 C 0.30714(10) 0.22138(10) -0.0407(3) 0.0251(7) Uani 1 1 d . . .
C5 C 0.27129(10) 0.21706(10) 0.0482(3) 0.0251(7) Uani 1 1 d . . .
C6 C 0.25659(10) 0.19260(10) 0.1786(3) 0.0255(7) Uani 1 1 d . . .
C7 C 0.22036(11) 0.18984(11) 0.2687(3) 0.0348(8) Uani 1 1 d . . .
H7A H 0.2017 0.2029 0.2499 0.042 Uiso 1 1 calc R . .
C8 C 0.21815(11) 0.16522(11) 0.3846(3) 0.0346(8) Uani 1 1 d . . .
H8A H 0.1980 0.1583 0.4617 0.041 Uiso 1 1 calc R . .
C9 C 0.25278(10) 0.15142(10) 0.3678(3) 0.0237(7) Uani 1 1 d . . .
C10 C 0.40333(10) 0.20653(10) -0.1353(3) 0.0239(7) Uani 1 1 d . . .
C11 C 0.19217(11) 0.25080(10) -0.1407(3) 0.0369(8) Uani 1 1 d . . .
H11A H 0.1710 0.2397 -0.2159 0.044 Uiso 1 1 calc R . .
C12 C 0.21427(11) 0.22650(11) -0.1058(3) 0.0384(8) Uani 1 1 d . . .
H12A H 0.2079 0.1997 -0.1560 0.046 Uiso 1 1 calc R . .
C13 C 0.24612(10) 0.24230(10) 0.0046(3) 0.0262(7) Uani 1 1 d . . .
C14 C 0.25424(11) 0.28261(10) 0.0741(3) 0.0329(8) Uani 1 1 d . . .
H14A H 0.2757 0.2947 0.1483 0.039 Uiso 1 1 calc R . .
C15 C 0.22996(11) 0.30481(11) 0.0317(3) 0.0321(8) Uani 1 1 d . . .
H15A H 0.2357 0.3318 0.0796 0.039 Uiso 1 1 calc R . .
C16 C 0.50911(13) 0.27376(15) -0.3682(4) 0.0665(12) Uani 1 1 d . . .
H16A H 0.5404 0.2960 -0.3562 0.080 Uiso 1 1 calc R . .
C17 C 0.48129(11) 0.25818(12) -0.2472(4) 0.0455(9) Uani 1 1 d . . .
H17A H 0.4937 0.2698 -0.1574 0.055 Uiso 1 1 calc R . .
C18 C 0.43446(10) 0.22476(10) -0.2632(3) 0.0283(7) Uani 1 1 d . . .
C19 C 0.41853(11) 0.20996(11) -0.3998(3) 0.0343(8) Uani 1 1 d . . .
H19A H 0.3872 0.1884 -0.4151 0.041 Uiso 1 1 calc R . .
C20 C 0.44880(13) 0.22702(13) -0.5138(3) 0.0467(9) Uani 1 1 d . . .
H20A H 0.4372 0.2158 -0.6046 0.056 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
Cu1 N1 2.059(2) . ?
Cu1 N1 2.059(2) 13 ?
Cu1 N2 2.068(2) . ?
Cu1 N2 2.068(2) 13 ?
Cu1 N3 2.364(2) 5 ?
Cu1 N3 2.364(2) 11 ?
N1 C9 1.373(3) . ?
N1 C6 1.374(3) . ?
N2 C1 1.371(3) . ?
N2 C4 1.375(3) . ?
N3 C15 1.324(3) . ?
N3 C11 1.338(4) . ?
N3 Cu1 2.363(2) 9_554 ?
N4 C16 1.331(5) . ?
N4 C20 1.344(4) . ?
C1 C10 1.409(4) . ?
C1 C2 1.444(4) . ?
C2 C3 1.345(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.449(4) . ?
C3 H3A 0.9300 . ?
C4 C5 1.397(4) . ?
C5 C6 1.411(4) . ?
C5 C13 1.502(4) . ?
C6 C7 1.431(4) . ?
C7 C8 1.338(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.439(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.401(4) 13 ?
C10 C9 1.401(4) 13 ?
C10 C18 1.496(4) . ?
C11 C12 1.370(4) . ?
C11 H11A 0.9300 . ?
C12 C13 1.380(4) . ?
C12 H12A 0.9300 . ?
C13 C14 1.385(4) . ?
C14 C15 1.390(4) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 C17 1.387(4) . ?
C16 H16A 0.9300 . ?
C17 C18 1.391(4) . ?
C17 H17A 0.9300 . ?
C18 C19 1.377(4) . ?
C19 C20 1.378(4) . ?
C19 H19A 0.9300 . ?
C20 H20A 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
N1 Cu1 N1 180.0 . 13 ?
N1 Cu1 N2 91.20(8) . . ?
N1 Cu1 N2 88.80(8) 13 . ?
N1 Cu1 N2 88.80(8) . 13 ?
N1 Cu1 N2 91.20(8) 13 13 ?
N2 Cu1 N2 180.0 . 13 ?
N1 Cu1 N3 86.48(8) . 5 ?
N1 Cu1 N3 93.52(8) 13 5 ?
N2 Cu1 N3 84.13(8) . 5 ?
N2 Cu1 N3 95.87(8) 13 5 ?
N1 Cu1 N3 93.52(8) . 11 ?
N1 Cu1 N3 86.48(8) 13 11 ?
N2 Cu1 N3 95.87(8) . 11 ?
N2 Cu1 N3 84.13(8) 13 11 ?
N3 Cu1 N3 180.0 5 11 ?
C9 N1 C6 106.5(2) . . ?
C9 N1 Cu1 127.55(17) . . ?
C6 N1 Cu1 125.10(18) . . ?
C1 N2 C4 106.8(2) . . ?
C1 N2 Cu1 127.10(18) . . ?
C4 N2 Cu1 124.37(18) . . ?
C15 N3 C11 116.6(2) . . ?
C15 N3 Cu1 122.6(2) . 9_554 ?
C11 N3 Cu1 120.00(19) . 9_554 ?
C16 N4 C20 116.0(3) . . ?
N2 C1 C10 125.2(2) . . ?
N2 C1 C2 109.5(2) . . ?
C10 C1 C2 125.2(3) . . ?
C3 C2 C1 107.2(3) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
C2 C3 C4 107.3(2) . . ?
C2 C3 H3A 126.3 . . ?
C4 C3 H3A 126.3 . . ?
N2 C4 C5 125.7(3) . . ?
N2 C4 C3 109.1(2) . . ?
C5 C4 C3 125.2(3) . . ?
C4 C5 C6 127.3(2) . . ?
C4 C5 C13 117.4(2) . . ?
C6 C5 C13 115.2(2) . . ?
N1 C6 C5 125.0(2) . . ?
N1 C6 C7 109.2(2) . . ?
C5 C6 C7 125.8(3) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 H7A 126.1 . . ?
C6 C7 H7A 126.1 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 H8A 126.4 . . ?
C9 C8 H8A 126.4 . . ?
N1 C9 C10 125.2(3) . 13 ?
N1 C9 C8 109.3(2) . . ?
C10 C9 C8 125.5(3) 13 . ?
C9 C10 C1 125.6(3) 13 . ?
C9 C10 C18 116.9(3) 13 . ?
C1 C10 C18 117.4(2) . . ?
N3 C11 C12 124.2(3) . . ?
N3 C11 H11A 117.9 . . ?
C12 C11 H11A 117.9 . . ?
C11 C12 C13 119.1(3) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C12 C13 C14 117.5(3) . . ?
C12 C13 C5 121.6(3) . . ?
C14 C13 C5 120.9(3) . . ?
C13 C14 C15 119.4(3) . . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 120.3 . . ?
N3 C15 C14 123.2(3) . . ?
N3 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
N4 C16 C17 124.7(4) . . ?
N4 C16 H16A 117.7 . . ?
C17 C16 H16A 117.7 . . ?
C16 C17 C18 118.4(3) . . ?
C16 C17 H17A 120.8 . . ?
C18 C17 H17A 120.8 . . ?
C19 C18 C17 117.3(3) . . ?
C19 C18 C10 122.4(3) . . ?
C17 C18 C10 120.2(3) . . ?
C18 C19 C20 120.3(3) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
N4 C20 C19 123.2(3) . . ?
N4 C20 H20A 118.4 . . ?
C19 C20 H20A 118.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.063
