# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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 
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data_shelxl_CuitpClbdcNO3
_database_code_depnum_ccdc_archive 'CCDC 1832270'
_audit_update_record             
;
2018-03-24 deposited with the CCDC.
2018-06-11 downloaded from the CCDC.
;
_audit_creation_date             2016-12-14
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C72 H84 Cl2 Cu9 N30 O18, 2(N1 O3)'
_chemical_formula_sum            'C72 H84 Cl2 Cu9 N32 O24'
_chemical_formula_weight         2424.47
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_H-M_alt        'P 63/m'
_space_group_name_Hall           '-P 6c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -z-1/2'

_cell_length_a                   18.438(4)
_cell_length_b                   18.438(4)
_cell_length_c                   18.792(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5532(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12525
_cell_measurement_temperature    293.1500
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0958
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2454
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12809
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.096
_diffrn_ambient_temperature      293.1500
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 210
	           Slice: -90.0000 - 15.0000
	     Image width: 0.5000
	        Exp time: 10.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 35.0703
	          2theta: -20.0821
;
_diffrn_measurement_device       
;
Saturn724+ (2x2 bin mode)
;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       dtprofit.ref
_diffrn_number_total             8320
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      0.0258
_diffrn_orient_matrix_UB_12      -0.0491
_diffrn_orient_matrix_UB_13      -0.0291
_diffrn_orient_matrix_UB_21      -0.0059
_diffrn_orient_matrix_UB_22      -0.0062
_diffrn_orient_matrix_UB_23      -0.0620
_diffrn_orient_matrix_UB_31      0.0449
_diffrn_orient_matrix_UB_32      0.0277
_diffrn_orient_matrix_UB_33      -0.0070
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'Sealed Tube'
_diffrn_source_current           40.0000
_diffrn_source_power             2.0000
_diffrn_source_voltage           50.0000
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2966
_reflns_number_total             3346
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    
;
????
;
_refine_diff_density_max         1.529
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3346
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+5.2273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1205
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 H1-O1
 0.85 with sigma of 0.02
 H2A-O2
 0.85 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: O4(0.25) O6(0.5) C16(0.5) O4A(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1A), C2(H2), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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 0.54316(3) 0.35806(3) 0.32706(2) 0.02829(17) Uani 1 1 d . . . . .
Cu2 Cu 0.60308(4) 0.54123(4) 0.2500 0.02839(19) Uani 1 2 d S T P . .
Cl1 Cl 0.6667 0.3333 0.37706(9) 0.0303(4) Uani 1 3 d S T P C .
O1 O 0.6059(2) 0.4361(2) 0.2500 0.0229(7) Uani 1 2 d DS T P C .
H1 H 0.6564(15) 0.452(3) 0.2500 0.033(16) Uiso 1 2 d DS T P . .
O3 O 0.4671(3) 0.4966(3) 0.2500 0.0694(16) Uani 1 2 d S T P B .
O5 O 0.0437(3) 0.3954(3) 0.2500 0.0521(12) Uani 1 2 d S T P . .
N1 N 0.57904(19) 0.46099(19) 0.38915(17) 0.0298(7) Uani 1 1 d . . . . .
N2 N 0.6131(2) 0.53812(18) 0.35735(17) 0.0317(7) Uani 1 1 d . . . . .
N3 N 0.6217(2) 0.5564(2) 0.47178(18) 0.0376(8) Uani 1 1 d . . . . .
N4 N 0.8198(2) 0.5400(2) 0.39600(17) 0.0325(7) Uani 1 1 d . . . . .
N17 N 0.8079(2) 0.6017(2) 0.49091(19) 0.0437(9) Uani 1 1 d . . . . .
C1 C 0.5848(3) 0.4739(3) 0.4579(2) 0.0386(10) Uani 1 1 d . . . . .
H1A H 0.5660 0.4321 0.4922 0.046 Uiso 1 1 calc R . . . .
C2 C 0.6383(3) 0.5937(3) 0.4076(2) 0.0403(10) Uani 1 1 d . . . . .
H2 H 0.6643 0.6512 0.4003 0.048 Uiso 1 1 calc R . . . .
C3 C 0.6366(3) 0.5958(3) 0.5429(2) 0.0515(12) Uani 1 1 d . . . . .
H3A H 0.6141 0.5522 0.5788 0.062 Uiso 1 1 calc R . . . .
H3B H 0.6066 0.6264 0.5462 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7283(3) 0.6550(3) 0.5585(2) 0.0506(12) Uani 1 1 d . . . . .
H4A H 0.7325 0.6828 0.6035 0.061 Uiso 1 1 calc R . . . .
H4B H 0.7507 0.6978 0.5219 0.061 Uiso 1 1 calc R . . . .
C5 C 0.7827(4) 0.6146(4) 0.5625(2) 0.0618(14) Uani 1 1 d . . . . .
H5A H 0.8324 0.6499 0.5904 0.074 Uiso 1 1 calc R . . . .
H5B H 0.7519 0.5610 0.5866 0.074 Uiso 1 1 calc R . . . .
C6 C 0.7872(3) 0.5288(3) 0.4601(2) 0.0395(10) Uani 1 1 d . . . . .
H6 H 0.7541 0.4768 0.4812 0.047 Uiso 1 1 calc R . . . .
C7 C 0.8551(3) 0.6628(3) 0.4440(3) 0.0534(12) Uani 1 1 d . . . . .
H7 H 0.8780 0.7201 0.4509 0.064 Uiso 1 1 calc R . . . .
C8 C 0.8627(3) 0.6250(3) 0.3851(3) 0.0464(11) Uani 1 1 d . . . . .
H8 H 0.8920 0.6520 0.3441 0.056 Uiso 1 1 calc R . . . .
C9 C 0.4114(3) 0.4222(3) 0.2500 0.0323(12) Uani 1 2 d S T P . .
C10 C 0.3203(3) 0.4048(4) 0.2500 0.0333(12) Uani 1 2 d S T P B .
C11 C 0.3009(4) 0.4677(4) 0.2500 0.0384(14) Uani 1 2 d S T P . .
H11 H 0.3436 0.5233 0.2500 0.046 Uiso 1 2 calc RS T P B .
C12 C 0.2557(4) 0.3217(4) 0.2500 0.0408(14) Uani 1 2 d S T P . .
H12 H 0.2684 0.2788 0.2500 0.049 Uiso 1 2 calc RS T P B .
C13 C 0.2175(4) 0.4484(4) 0.2500 0.0424(15) Uani 1 2 d S T P B .
H13 H 0.2051 0.4914 0.2500 0.051 Uiso 1 2 calc RS T P . .
C14 C 0.1724(4) 0.3021(4) 0.2500 0.0437(15) Uani 1 2 d S T P B .
H14 H 0.1296 0.2465 0.2500 0.052 Uiso 1 2 calc RS T P . .
C15 C 0.1535(4) 0.3664(4) 0.2500 0.0419(15) Uani 1 2 d S T P . .
H2A H 0.4568(13) 0.250(3) 0.2500 0.039(17) Uiso 1 2 d DS T P A 2
O4 O 0.4184(10) 0.3609(10) 0.2500 0.037(4) Uani 0.5 2 d S TU P B 1
O6 O 0.0163(4) 0.2796(5) 0.1980(5) 0.079(2) Uani 0.5 1 d . . . B 1
C16 C 0.0643(5) 0.3459(5) 0.2326(4) 0.043(3) Uani 0.5 1 d . . . B 1
O2 O 0.5100(2) 0.2755(2) 0.2500 0.0257(8) Uani 1 2 d DS T P C 2
O4A O 0.4242(10) 0.3714(11) 0.2168(8) 0.039(4) Uani 0.25 1 d . . . B 2
O7 O 0.3218(4) 0.5976(3) 0.0912(4) 0.139(2) Uani 1 1 d . . . . .
N5 N 0.3333 0.6667 0.0941(4) 0.0515(17) Uani 1 3 d S T P . .


_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 Cu1 2.8960(11) 10_556 ?
Cu1 Cl1 2.7046(9) . ?
Cu1 O1 1.960(2) . ?
Cu1 N1 2.036(3) . ?
Cu1 N4 1.974(3) 3_655 ?
Cu1 O2 1.964(2) . ?
Cu2 O1 1.964(3) . ?
Cu2 O3 2.214(4) . ?
Cu2 O5 1.960(4) 3_665 ?
Cu2 N2 2.029(3) 10_556 ?
Cu2 N2 2.029(3) . ?
Cl1 Cu1 2.7046(9) 3_655 ?
Cl1 Cu1 2.7046(9) 5_665 ?
O1 Cu1 1.960(2) 10_556 ?
O1 H1 0.83(2) . ?
O3 C9 1.236(7) . ?
O5 Cu2 1.960(4) 8_566 ?
O5 C16 1.198(9) 10_556 ?
O5 C16 1.198(9) . ?
N1 N2 1.371(4) . ?
N1 C1 1.308(5) . ?
N2 C2 1.297(5) . ?
N3 C1 1.344(5) . ?
N3 C2 1.346(5) . ?
N3 C3 1.480(5) . ?
N4 Cu1 1.974(3) 5_665 ?
N4 C6 1.316(5) . ?
N4 C8 1.373(5) . ?
N17 C5 1.482(6) . ?
N17 C6 1.331(5) . ?
N17 C7 1.350(6) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.513(7) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.522(6) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.352(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.544(7) . ?
C9 O4 1.200(17) . ?
C9 O4A 1.244(18) 10_556 ?
C9 O4A 1.244(18) . ?
C10 C11 1.374(8) . ?
C10 C12 1.393(8) . ?
C11 H11 0.9300 . ?
C11 C13 1.394(8) . ?
C12 H12 0.9300 . ?
C12 C14 1.392(8) . ?
C13 H13 0.9300 . ?
C13 C15 1.377(9) . ?
C14 H14 0.9300 . ?
C14 C15 1.392(8) . ?
C15 C16 1.527(9) . ?
C15 C16 1.526(9) 10_556 ?
O6 C16 1.701(11) 10_556 ?
O6 C16 1.271(10) . ?
C16 O6 1.701(11) 10_556 ?
C16 C16 0.654(16) 10_556 ?
O2 Cu1 1.964(2) 10_556 ?
O2 H2A 0.85(2) . ?
O4A O4A 1.25(3) 10_556 ?
O7 N5 1.183(5) . ?
N5 O7 1.183(5) 5_565 ?
N5 O7 1.183(5) 3_665 ?

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
Cl1 Cu1 Cu1 110.33(3) . 10_556 ?
O1 Cu1 Cu1 42.37(7) . 10_556 ?
O1 Cu1 Cl1 98.22(10) . . ?
O1 Cu1 N1 86.65(12) . . ?
O1 Cu1 N4 168.22(13) . 3_655 ?
O1 Cu1 O2 82.25(11) . . ?
N1 Cu1 Cu1 124.97(9) . 10_556 ?
N1 Cu1 Cl1 92.83(9) . . ?
N4 Cu1 Cu1 131.02(9) 3_655 10_556 ?
N4 Cu1 Cl1 93.45(10) 3_655 . ?
N4 Cu1 N1 94.40(13) 3_655 . ?
O2 Cu1 Cu1 42.49(7) . 10_556 ?
O2 Cu1 Cl1 95.03(10) . . ?
O2 Cu1 N1 167.20(12) . . ?
O2 Cu1 N4 95.19(12) . 3_655 ?
O1 Cu2 O3 102.56(16) . . ?
O1 Cu2 N2 85.67(9) . 10_556 ?
O1 Cu2 N2 85.68(9) . . ?
O5 Cu2 O1 177.98(17) 3_665 . ?
O5 Cu2 O3 79.46(19) 3_665 . ?
O5 Cu2 N2 94.17(9) 3_665 10_556 ?
O5 Cu2 N2 94.17(9) 3_665 . ?
N2 Cu2 O3 95.24(9) 10_556 . ?
N2 Cu2 O3 95.24(9) . . ?
N2 Cu2 N2 167.64(18) . 10_556 ?
Cu1 Cl1 Cu1 108.60(4) 5_665 . ?
Cu1 Cl1 Cu1 108.60(4) 3_655 . ?
Cu1 Cl1 Cu1 108.60(4) 3_655 5_665 ?
Cu1 O1 Cu1 95.25(14) 10_556 . ?
Cu1 O1 Cu2 115.31(11) . . ?
Cu1 O1 Cu2 115.31(11) 10_556 . ?
Cu1 O1 H1 114(2) 10_556 . ?
Cu1 O1 H1 114(2) . . ?
Cu2 O1 H1 104(4) . . ?
C9 O3 Cu2 124.7(4) . . ?
C16 O5 Cu2 135.0(5) . 8_566 ?
C16 O5 Cu2 135.0(5) 10_556 8_566 ?
C16 O5 C16 31.7(8) . 10_556 ?
N2 N1 Cu1 118.9(2) . . ?
C1 N1 Cu1 134.0(3) . . ?
C1 N1 N2 106.7(3) . . ?
N1 N2 Cu2 117.5(2) . . ?
C2 N2 Cu2 134.7(3) . . ?
C2 N2 N1 107.4(3) . . ?
C1 N3 C2 105.1(3) . . ?
C1 N3 C3 126.6(4) . . ?
C2 N3 C3 128.2(4) . . ?
C6 N4 Cu1 129.8(3) . 5_665 ?
C6 N4 C8 105.8(3) . . ?
C8 N4 Cu1 124.4(3) . 5_665 ?
C6 N17 C5 127.0(4) . . ?
C6 N17 C7 107.4(4) . . ?
C7 N17 C5 125.6(4) . . ?
N1 C1 N3 110.3(4) . . ?
N1 C1 H1A 124.8 . . ?
N3 C1 H1A 124.8 . . ?
N2 C2 N3 110.4(4) . . ?
N2 C2 H2 124.8 . . ?
N3 C2 H2 124.8 . . ?
N3 C3 H3A 108.9 . . ?
N3 C3 H3B 108.9 . . ?
N3 C3 C4 113.3(4) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 108.4 . . ?
C3 C4 H4B 108.4 . . ?
C3 C4 C5 115.3(4) . . ?
H4A C4 H4B 107.5 . . ?
C5 C4 H4A 108.4 . . ?
C5 C4 H4B 108.4 . . ?
N17 C5 C4 111.7(4) . . ?
N17 C5 H5A 109.3 . . ?
N17 C5 H5B 109.3 . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
N4 C6 N17 111.2(4) . . ?
N4 C6 H6 124.4 . . ?
N17 C6 H6 124.4 . . ?
N17 C7 H7 126.5 . . ?
N17 C7 C8 107.1(4) . . ?
C8 C7 H7 126.5 . . ?
N4 C8 H8 125.7 . . ?
C7 C8 N4 108.5(4) . . ?
C7 C8 H8 125.7 . . ?
O3 C9 C10 116.4(5) . . ?
O3 C9 O4A 118.2(8) . 10_556 ?
O3 C9 O4A 118.2(8) . . ?
O4 C9 O3 128.7(9) . . ?
O4 C9 C10 114.9(9) . . ?
O4A C9 C10 116.1(9) . . ?
O4A C9 C10 116.1(9) 10_556 . ?
O4A C9 O4A 60.3(14) 10_556 . ?
C11 C10 C9 122.6(5) . . ?
C11 C10 C12 119.2(5) . . ?
C12 C10 C9 118.2(5) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C13 120.3(6) . . ?
C13 C11 H11 119.9 . . ?
C10 C12 H12 119.6 . . ?
C14 C12 C10 120.7(6) . . ?
C14 C12 H12 119.6 . . ?
C11 C13 H13 119.6 . . ?
C15 C13 C11 120.8(6) . . ?
C15 C13 H13 119.6 . . ?
C12 C14 H14 120.2 . . ?
C15 C14 C12 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C15 C14 119.5(5) . . ?
C13 C15 C16 119.9(6) . . ?
C13 C15 C16 119.9(6) . 10_556 ?
C14 C15 C16 119.1(6) . . ?
C14 C15 C16 119.1(6) . 10_556 ?
C16 C15 C16 24.7(6) 10_556 . ?
C16 O6 C16 19.3(5) . 10_556 ?
O5 C16 C15 117.8(7) . . ?
O5 C16 O6 95.1(6) . 10_556 ?
O5 C16 O6 122.6(7) . . ?
C15 C16 O6 97.1(5) . 10_556 ?
O6 C16 C15 119.6(7) . . ?
O6 C16 O6 80.8(8) . 10_556 ?
C16 C16 O5 74.2(4) 10_556 . ?
C16 C16 C15 77.6(3) 10_556 . ?
C16 C16 O6 40.0(4) 10_556 10_556 ?
C16 C16 O6 120.8(6) 10_556 . ?
Cu1 O2 Cu1 95.02(15) . 10_556 ?
Cu1 O2 H2A 105(3) 10_556 . ?
Cu1 O2 H2A 105(3) . . ?
C9 O4A O4A 59.9(7) . 10_556 ?
O7 N5 O7 119.79(9) 5_565 . ?
O7 N5 O7 119.79(9) 3_665 . ?
O7 N5 O7 119.80(9) 5_565 3_665 ?

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
Cu1 N1 N2 Cu2 12.3(3) . . . . ?
Cu1 N1 N2 C2 -173.7(3) . . . . ?
Cu1 N1 C1 N3 172.6(3) . . . . ?
Cu1 N4 C6 N17 177.3(3) 5_665 . . . ?
Cu1 N4 C8 C7 -177.7(3) 5_665 . . . ?
Cu2 O3 C9 C10 180.0 . . . . ?
Cu2 O3 C9 O4 0.0 . . . . ?
Cu2 O3 C9 O4A -34.7(9) . . . . ?
Cu2 O3 C9 O4A 34.7(9) . . . 10_556 ?
Cu2 O5 C16 C15 -172.8(2) 8_566 . . . ?
Cu2 O5 C16 O6 -72.1(6) 8_566 . . 10_556 ?
Cu2 O5 C16 O6 10.2(12) 8_566 . . . ?
Cu2 O5 C16 C16 -106.5(5) 8_566 . . 10_556 ?
Cu2 N2 C2 N3 172.0(3) . . . . ?
O3 C9 C10 C11 0.0 . . . . ?
O3 C9 C10 C12 180.0 . . . . ?
O3 C9 O4A O4A 108.1(8) . . . 10_556 ?
N1 N2 C2 N3 -0.5(5) . . . . ?
N2 N1 C1 N3 -0.5(5) . . . . ?
N3 C3 C4 C5 -64.3(6) . . . . ?
N17 C7 C8 N4 0.0(5) . . . . ?
C1 N1 N2 Cu2 -173.4(3) . . . . ?
C1 N1 N2 C2 0.6(4) . . . . ?
C1 N3 C2 N2 0.2(5) . . . . ?
C1 N3 C3 C4 120.1(5) . . . . ?
C2 N3 C1 N1 0.2(5) . . . . ?
C2 N3 C3 C4 -63.1(6) . . . . ?
C3 N3 C1 N1 177.6(4) . . . . ?
C3 N3 C2 N2 -177.1(4) . . . . ?
C3 C4 C5 N17 81.5(6) . . . . ?
C5 N17 C6 N4 179.5(4) . . . . ?
C5 N17 C7 C8 -179.1(4) . . . . ?
C6 N4 C8 C7 0.5(5) . . . . ?
C6 N17 C5 C4 -115.9(5) . . . . ?
C6 N17 C7 C8 -0.5(5) . . . . ?
C7 N17 C5 C4 62.4(6) . . . . ?
C7 N17 C6 N4 0.9(5) . . . . ?
C8 N4 C6 N17 -0.9(5) . . . . ?
C9 C10 C11 C13 180.0 . . . . ?
C9 C10 C12 C14 180.0 . . . . ?
C10 C9 O4A O4A -106.5(6) . . . 10_556 ?
C10 C11 C13 C15 0.0 . . . . ?
C10 C12 C14 C15 0.0 . . . . ?
C11 C10 C12 C14 0.0 . . . . ?
C11 C13 C15 C14 0.0 . . . . ?
C11 C13 C15 C16 165.7(4) . . . 10_556 ?
C11 C13 C15 C16 -165.7(4) . . . . ?
C12 C10 C11 C13 0.0 . . . . ?
C12 C14 C15 C13 0.0 . . . . ?
C12 C14 C15 C16 165.8(4) . . . . ?
C12 C14 C15 C16 -165.8(4) . . . 10_556 ?
C13 C15 C16 O5 -32.8(8) . . . . ?
C13 C15 C16 O6 -132.4(4) . . . 10_556 ?
C13 C15 C16 O6 144.2(7) . . . . ?
C13 C15 C16 C16 -97.2(2) . . . 10_556 ?
C14 C15 C16 O5 161.4(5) . . . . ?
C14 C15 C16 O6 61.9(5) . . . 10_556 ?
C14 C15 C16 O6 -21.5(9) . . . . ?
C14 C15 C16 C16 97.0(2) . . . 10_556 ?
O4 C9 C10 C11 180.0 . . . . ?
O4 C9 C10 C12 0.0 . . . . ?
C16 O5 C16 C15 -66.3(7) 10_556 . . . ?
C16 O5 C16 O6 116.7(8) 10_556 . . . ?
C16 O5 C16 O6 34.4(5) 10_556 . . 10_556 ?
C16 C15 C16 O5 64.4(7) 10_556 . . . ?
C16 C15 C16 O6 -35.1(5) 10_556 . . 10_556 ?
C16 C15 C16 O6 -118.5(7) 10_556 . . . ?
C16 O6 C16 O5 -90.2(8) 10_556 . . . ?
C16 O6 C16 C15 92.9(7) 10_556 . . . ?
C16 O6 C16 O6 0.001(5) 10_556 . . 10_556 ?
O4A C9 C10 C11 -146.0(8) . . . . ?
O4A C9 C10 C11 146.0(8) 10_556 . . . ?
O4A C9 C10 C12 34.0(8) . . . . ?
O4A C9 C10 C12 -34.0(8) 10_556 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
