# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_platon
_database_code_depnum_ccdc_archive 'CCDC 1479570'
_audit_update_record             
;
2016-05-12 deposited with the CCDC.	2020-11-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H44 Cl2 Cu N12 O8'
_chemical_formula_sum            'C42 H44 Cl2 Cu N12 O8'
_chemical_formula_weight         979.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'

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

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

_cell_length_a                   23.562(3)
_cell_length_b                   24.173(4)
_cell_length_c                   8.2570(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4702.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9057
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      24.30

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             2028
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.25
_exptl_absorpt_coefficient_mu    0.641
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.852
_exptl_absorpt_process_details   MULTI-SCAN
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            87815
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0991
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.414
_diffrn_reflns_theta_max         25.065
_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
_reflns_number_total             4174
_reflns_number_gt                3232
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+31.4388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4174
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1811
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_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_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 0.0000 0.25959(3) 0.2500 0.0237(2) Uani 1 2 d S T P . .
Cl3 Cl 0.11698(8) 0.26906(8) 0.9451(2) 0.0607(5) Uani 1 1 d . . . . .
O1 O 0.1584(3) 0.2382(5) 1.0295(13) 0.200(5) Uani 1 1 d . . . . .
O2 O 0.06463(17) 0.25281(17) 1.0070(7) 0.0616(13) Uani 1 1 d . . . . .
O3 O 0.1271(3) 0.2645(3) 0.7877(7) 0.112(3) Uani 1 1 d . . . . .
O4 O 0.1234(3) 0.3266(2) 0.9951(8) 0.094(2) Uani 1 1 d . . . . .
N1 N 0.20179(14) 0.48368(14) 0.7769(4) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.16745(15) 0.52434(14) 0.7183(4) 0.0205(8) Uani 1 1 d . . . . .
N5 N 0.04502(15) 0.31741(14) 0.3692(5) 0.0244(8) Uani 1 1 d . . . . .
N11 N 0.17022(14) -0.01765(14) 0.6362(4) 0.0190(8) Uani 1 1 d . . . . .
N12 N 0.20356(14) 0.02023(14) 0.7131(4) 0.0189(8) Uani 1 1 d . . . . .
N15 N 0.04628(15) 0.19989(14) 0.3608(5) 0.0230(8) Uani 1 1 d . . . . .
C1 C 0.10179(18) 0.31650(17) 0.3723(5) 0.0222(9) Uani 1 1 d . . . . .
H1 H 0.1207 0.2887 0.3161 0.027 Uiso 1 1 calc R U . . .
C2 C 0.13328(18) 0.35512(17) 0.4553(5) 0.0222(9) Uani 1 1 d . . . . .
H2 H 0.1727 0.3529 0.4540 0.027 Uiso 1 1 calc R U . . .
C3 C 0.10708(18) 0.39744(17) 0.5410(5) 0.0201(9) Uani 1 1 d . . . . .
C4 C 0.01915(19) 0.35774(18) 0.4514(6) 0.0296(11) Uani 1 1 d . . . . .
H4 H -0.0203 0.3591 0.4505 0.035 Uiso 1 1 calc R U . . .
C5 C 0.13948(17) 0.44008(17) 0.6284(5) 0.0186(9) Uani 1 1 d . . . . .
C6 C 0.18721(17) 0.43238(17) 0.7239(5) 0.0183(9) Uani 1 1 d . . . . .
C7 C 0.12904(16) 0.49784(18) 0.6299(5) 0.0196(9) Uani 1 1 d . . . . .
C8 C 0.2500 0.5000 0.8742(7) 0.0212(13) Uani 1 2 d S T P . .
H8A H 0.2609 0.4694 0.9434 0.025 Uiso 0.5 1 calc R U P . .
H8B H 0.2391 0.5306 0.9434 0.025 Uiso 0.5 1 calc R U P . .
C16 C 0.08339(19) 0.53000(18) 0.5470(6) 0.0272(10) Uani 1 1 d . . . . .
H16A H 0.0493 0.5286 0.6105 0.041 Uiso 1 1 calc R U . . .
H16B H 0.0763 0.5143 0.4421 0.041 Uiso 1 1 calc R U . . .
H16C H 0.0952 0.5678 0.5350 0.041 Uiso 1 1 calc R U . . .
C17 C 0.21910(19) 0.38176(18) 0.7721(6) 0.0273(10) Uani 1 1 d . . . . .
H17A H 0.2564 0.3828 0.7254 0.041 Uiso 1 1 calc R U . . .
H17B H 0.1993 0.3496 0.7339 0.041 Uiso 1 1 calc R U . . .
H17C H 0.2221 0.3803 0.8880 0.041 Uiso 1 1 calc R U . . .
C31 C 0.18820(18) 0.07328(18) 0.6811(5) 0.0224(10) Uani 1 1 d . . . . .
C32 C 0.14219(18) 0.06979(17) 0.5775(5) 0.0206(9) Uani 1 1 d . . . . .
C33 C 0.13274(17) 0.01245(17) 0.5532(5) 0.0195(9) Uani 1 1 d . . . . .
C34 C 0.08560(19) -0.01587(19) 0.4642(6) 0.0278(11) Uani 1 1 d . . . . .
H34A H 0.0974 -0.0525 0.4341 0.042 Uiso 1 1 calc R U . . .
H34B H 0.0764 0.0048 0.3685 0.042 Uiso 1 1 calc R U . . .
H34C H 0.0528 -0.0181 0.5328 0.042 Uiso 1 1 calc R U . . .
C39 C 0.10947(18) 0.11554(17) 0.5049(6) 0.0222(9) Uani 1 1 d . . . . .
C40 C 0.1013(2) 0.11760(19) 0.3382(6) 0.0273(10) Uani 1 1 d . . . . .
H40 H 0.1171 0.0905 0.2721 0.033 Uiso 1 1 calc R U . . .
C41 C 0.08546(19) 0.15770(19) 0.5963(6) 0.0278(10) Uani 1 1 d . . . . .
H41 H 0.0902 0.1583 0.7081 0.033 Uiso 1 1 calc R U . . .
C42 C 0.05455(19) 0.19855(18) 0.5208(6) 0.0266(10) Uani 1 1 d . . . . .
H42 H 0.0387 0.2264 0.5839 0.032 Uiso 1 1 calc R U . . .
C43 C 0.2500 0.0000 0.8110(7) 0.0219(13) Uani 1 2 d S T P . .
H43A H 0.2636 0.0296 0.8801 0.026 Uiso 0.5 1 calc R U P . .
H43B H 0.2364 -0.0296 0.8801 0.026 Uiso 0.5 1 calc R U P . .
C49 C 0.0700(2) 0.15966(18) 0.2713(6) 0.0274(10) Uani 1 1 d . . . . .
H49 H 0.0650 0.1603 0.1596 0.033 Uiso 1 1 calc R U . . .
C70 C 0.04821(18) 0.39744(18) 0.5374(6) 0.0256(10) Uani 1 1 d . . . . .
H70 H 0.0282 0.4245 0.5935 0.031 Uiso 1 1 calc R U . . .
C76 C 0.2186(2) 0.12229(19) 0.7496(7) 0.0350(12) Uani 1 1 d . . . . .
H76A H 0.2135 0.1232 0.8649 0.052 Uiso 1 1 calc R U . . .
H76B H 0.2036 0.1555 0.7027 0.052 Uiso 1 1 calc R U . . .
H76C H 0.2584 0.1196 0.7251 0.052 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.012(4) . ?
Cu1 N5 2.012(4) 4 ?
Cu1 N15 2.027(4) 4 ?
Cu1 N15 2.027(4) . ?
Cl3 O3 1.326(6) . ?
Cl3 O2 1.392(4) . ?
Cl3 O1 1.411(7) . ?
Cl3 O4 1.459(5) . ?
N1 N2 1.362(5) . ?
N1 C6 1.359(5) . ?
N1 C8 1.446(5) . ?
N2 C7 1.327(5) . ?
N5 C1 1.338(6) . ?
N5 C4 1.335(6) . ?
N11 C33 1.334(5) . ?
N11 N12 1.363(5) . ?
N12 C31 1.358(5) . ?
N12 C43 1.446(5) . ?
N15 C42 1.336(6) . ?
N15 C49 1.343(6) . ?
C1 C2 1.375(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.389(6) . ?
C2 H2 0.9300 . ?
C3 C70 1.388(6) . ?
C3 C5 1.471(6) . ?
C4 C70 1.376(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.386(6) . ?
C5 C7 1.418(6) . ?
C6 C17 1.490(6) . ?
C7 C16 1.494(6) . ?
C8 N1 1.446(5) 2_565 ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C31 C32 1.383(6) . ?
C31 C76 1.496(6) . ?
C32 C33 1.418(6) . ?
C32 C39 1.475(6) . ?
C33 C34 1.498(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C39 C41 1.389(6) . ?
C39 C40 1.391(7) . ?
C40 C49 1.372(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.376(6) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 N12 1.446(5) 2 ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C49 H49 0.9300 . ?
C70 H70 0.9300 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 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
N5 Cu1 N5 92.0(2) . 4 ?
N5 Cu1 N15 177.54(16) . 4 ?
N5 Cu1 N15 89.44(14) 4 4 ?
N5 Cu1 N15 89.44(14) . . ?
N5 Cu1 N15 177.54(16) 4 . ?
N15 Cu1 N15 89.2(2) 4 . ?
O3 Cl3 O2 119.7(4) . . ?
O3 Cl3 O1 108.4(6) . . ?
O2 Cl3 O1 106.4(4) . . ?
O3 Cl3 O4 109.8(4) . . ?
O2 Cl3 O4 104.9(3) . . ?
O1 Cl3 O4 107.0(6) . . ?
N2 N1 C6 113.2(3) . . ?
N2 N1 C8 117.9(3) . . ?
C6 N1 C8 128.8(3) . . ?
C7 N2 N1 104.6(3) . . ?
C1 N5 C4 117.3(4) . . ?
C1 N5 Cu1 121.7(3) . . ?
C4 N5 Cu1 121.0(3) . . ?
C33 N11 N12 104.7(3) . . ?
C31 N12 N11 112.9(3) . . ?
C31 N12 C43 129.0(3) . . ?
N11 N12 C43 118.0(3) . . ?
C42 N15 C49 117.7(4) . . ?
C42 N15 Cu1 122.8(3) . . ?
C49 N15 Cu1 119.4(3) . . ?
N5 C1 C2 122.5(4) . . ?
N5 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 121.0(4) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C70 C3 C2 115.7(4) . . ?
C70 C3 C5 122.0(4) . . ?
C2 C3 C5 122.4(4) . . ?
N5 C4 C70 123.0(4) . . ?
N5 C4 H4 118.5 . . ?
C70 C4 H4 118.5 . . ?
C6 C5 C7 105.5(4) . . ?
C6 C5 C3 127.3(4) . . ?
C7 C5 C3 127.2(4) . . ?
N1 C6 C5 105.4(4) . . ?
N1 C6 C17 122.4(4) . . ?
C5 C6 C17 132.2(4) . . ?
N2 C7 C5 111.2(4) . . ?
N2 C7 C16 119.5(4) . . ?
C5 C7 C16 129.3(4) . . ?
N1 C8 N1 112.5(5) . 2_565 ?
N1 C8 H8A 109.1 . . ?
N1 C8 H8A 109.1 2_565 . ?
N1 C8 H8B 109.1 . . ?
N1 C8 H8B 109.1 2_565 . ?
H8A C8 H8B 107.8 . . ?
C7 C16 H16A 109.5 . . ?
C7 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C7 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C6 C17 H17A 109.5 . . ?
C6 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C6 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N12 C31 C32 105.8(4) . . ?
N12 C31 C76 123.1(4) . . ?
C32 C31 C76 131.1(4) . . ?
C31 C32 C33 105.7(4) . . ?
C31 C32 C39 128.0(4) . . ?
C33 C32 C39 126.4(4) . . ?
N11 C33 C32 110.9(4) . . ?
N11 C33 C34 119.6(4) . . ?
C32 C33 C34 129.3(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C41 C39 C40 117.1(4) . . ?
C41 C39 C32 122.8(4) . . ?
C40 C39 C32 120.1(4) . . ?
C49 C40 C39 119.9(4) . . ?
C49 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C39 C41 C42 119.7(4) . . ?
C39 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
N15 C42 C41 122.9(4) . . ?
N15 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
N12 C43 N12 112.0(5) 2 . ?
N12 C43 H43A 109.2 2 . ?
N12 C43 H43A 109.2 . . ?
N12 C43 H43B 109.2 2 . ?
N12 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
N15 C49 C40 122.6(4) . . ?
N15 C49 H49 118.7 . . ?
C40 C49 H49 118.7 . . ?
C4 C70 C3 120.6(4) . . ?
C4 C70 H70 119.7 . . ?
C3 C70 H70 119.7 . . ?
C31 C76 H76A 109.5 . . ?
C31 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C31 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 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 N1 N2 C7 1.9(4) . . . . ?
C8 N1 N2 C7 177.6(4) . . . . ?
C33 N11 N12 C31 0.0(5) . . . . ?
C33 N11 N12 C43 -178.3(4) . . . . ?
C4 N5 C1 C2 -0.2(7) . . . . ?
Cu1 N5 C1 C2 -178.9(3) . . . . ?
N5 C1 C2 C3 0.0(7) . . . . ?
C1 C2 C3 C70 0.5(7) . . . . ?
C1 C2 C3 C5 -178.7(4) . . . . ?
C1 N5 C4 C70 -0.1(7) . . . . ?
Cu1 N5 C4 C70 178.6(4) . . . . ?
C70 C3 C5 C6 138.1(5) . . . . ?
C2 C3 C5 C6 -42.8(7) . . . . ?
C70 C3 C5 C7 -43.2(7) . . . . ?
C2 C3 C5 C7 136.0(5) . . . . ?
N2 N1 C6 C5 -1.6(5) . . . . ?
C8 N1 C6 C5 -176.7(4) . . . . ?
N2 N1 C6 C17 179.7(4) . . . . ?
C8 N1 C6 C17 4.7(7) . . . . ?
C7 C5 C6 N1 0.6(5) . . . . ?
C3 C5 C6 N1 179.6(4) . . . . ?
C7 C5 C6 C17 179.1(4) . . . . ?
C3 C5 C6 C17 -1.9(8) . . . . ?
N1 N2 C7 C5 -1.5(5) . . . . ?
N1 N2 C7 C16 179.5(4) . . . . ?
C6 C5 C7 N2 0.5(5) . . . . ?
C3 C5 C7 N2 -178.4(4) . . . . ?
C6 C5 C7 C16 179.5(4) . . . . ?
C3 C5 C7 C16 0.6(7) . . . . ?
N2 N1 C8 N1 -82.5(3) . . . 2_565 ?
C6 N1 C8 N1 92.3(4) . . . 2_565 ?
N11 N12 C31 C32 0.1(5) . . . . ?
C43 N12 C31 C32 178.2(4) . . . . ?
N11 N12 C31 C76 -179.3(4) . . . . ?
C43 N12 C31 C76 -1.2(7) . . . . ?
N12 C31 C32 C33 -0.1(5) . . . . ?
C76 C31 C32 C33 179.2(5) . . . . ?
N12 C31 C32 C39 -179.6(4) . . . . ?
C76 C31 C32 C39 -0.3(8) . . . . ?
N12 N11 C33 C32 -0.1(5) . . . . ?
N12 N11 C33 C34 -174.7(4) . . . . ?
C31 C32 C33 N11 0.1(5) . . . . ?
C39 C32 C33 N11 179.6(4) . . . . ?
C31 C32 C33 C34 174.1(4) . . . . ?
C39 C32 C33 C34 -6.4(8) . . . . ?
C31 C32 C39 C41 -53.4(7) . . . . ?
C33 C32 C39 C41 127.2(5) . . . . ?
C31 C32 C39 C40 126.9(5) . . . . ?
C33 C32 C39 C40 -52.5(7) . . . . ?
C41 C39 C40 C49 -0.9(7) . . . . ?
C32 C39 C40 C49 178.8(4) . . . . ?
C40 C39 C41 C42 0.9(7) . . . . ?
C32 C39 C41 C42 -178.8(4) . . . . ?
C49 N15 C42 C41 -0.8(7) . . . . ?
Cu1 N15 C42 C41 179.3(3) . . . . ?
C39 C41 C42 N15 -0.1(7) . . . . ?
C31 N12 C43 N12 -104.2(4) . . . 2 ?
N11 N12 C43 N12 73.9(3) . . . 2 ?
C42 N15 C49 C40 0.8(7) . . . . ?
Cu1 N15 C49 C40 -179.3(4) . . . . ?
C39 C40 C49 N15 0.0(7) . . . . ?
N5 C4 C70 C3 0.6(8) . . . . ?
C2 C3 C70 C4 -0.7(7) . . . . ?
C5 C3 C70 C4 178.4(4) . . . . ?

_refine_diff_density_max         1.930
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.101

_shelxl_version_number           2014/6



