# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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. 
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data_fp432212_sq
_database_code_depnum_ccdc_archive 'CCDC 1024691'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-01-22 downloaded from the CCDC.
;
_audit_creation_date             2014-12-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H29 Cu2 N3 O13'
_chemical_formula_sum            'C20 H29 Cu2 N3 O13'
_chemical_formula_weight         646.54
_chemical_absolute_configuration ad
_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'
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      tetragonal
_space_group_IT_number           96
_space_group_name_H-M_alt        'P 43 21 2'
_space_group_name_Hall           'P 4nw 2abw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   18.9809(12)
_cell_length_b                   18.9809(12)
_cell_length_c                   17.5707(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6330.3(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.774
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/2 (Bruker,2014) was used for absorption correction. wR2(int) was 0.0812 before and 0.0576 after correction. The Ratio of minimum to maximum transmission is 0.9058. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.264
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.193
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40233
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.682
_diffrn_reflns_theta_min         1.517
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                7629
_reflns_number_total             9790
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.070
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.130
_refine_ls_abs_structure_details 
;
 Flack x determined using 2832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.034(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         9790
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1712
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 N1-H1
 0.87 with sigma of 0.02
 H2-N2
 0.87 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim C16 \\sim C17 \\sim C18 \\sim O8 \\sim O9 \\sim N3A \\sim C16A \\sim
C17A: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
O9 \\sim C18 \\sim O8 \\sim O9A \\sim C18A \\sim O8A: within 1.7A with sigma of
0.04 and sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 N3, C16, C17, C18, O8, O9, N3A, C16A, C17A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, C18, O8, O9A, C18A, O8A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Same fragment restrains
{N3, C16, C17, C18, O8, O9}
as
{N3A, C16A, C17A, C18A, O8A, O9A}
6. Others
 Sof(N3A)=Sof(H3A)=Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=
 Sof(C18A)=Sof(O8A)=Sof(H8AA)=Sof(O9A)=1-FVAR(1)
 Sof(N3)=Sof(H3)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C18)=Sof(O8)=Sof(H8A)=Sof(O9)=FVAR(1)
7.a Rotating group:
 OW1(HW1A,HW1B), OW2(HW2A,HW2B)
7.b Ternary CH refined with riding coordinates:
 C8(H8), C12(H12), C16(H16), C16A(H16A)
7.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6), N3(H3), N3A(H3A)
7.d Tetrahedral OH refined with riding coordinates:
 O8(H8A), O8A(H8AA)
7.e Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1M1(H1MA,H1MB,H1MC), C1M2(H1MD,H1ME,H1MF), C13(H13A,
 H13B,H13C), C17(H17A,H17B,H17C), C17A(H17D,H17E,H17F)
;
_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 0.81033(4) 0.71617(4) 0.54680(4) 0.02155(17) Uani 1 1 d . . . . .
Cu2 Cu 0.64209(4) 0.70555(4) 0.57152(4) 0.02083(17) Uani 1 1 d . . . . .
OW1 O 0.8243(3) 0.6992(3) 0.6584(3) 0.0367(11) Uani 1 1 d . . . . .
HW1A H 0.8443 0.6515 0.6744 0.055 Uiso 1 1 d GR . . . .
HW1B H 0.7807 0.7017 0.6921 0.055 Uiso 1 1 d GR . . . .
OW2 O 0.5597(3) 0.7692(3) 0.5845(3) 0.0388(11) Uani 1 1 d . . . . .
HW2A H 0.5624 0.8065 0.5539 0.058 Uiso 1 1 d GR . . . .
HW2B H 0.5573 0.7847 0.6324 0.058 Uiso 1 1 d GR . . . .
O0AA O 0.9725(3) 0.7062(2) 0.5286(3) 0.0328(10) Uani 1 1 d . . . . .
O1 O 0.9245(2) 0.56218(19) 0.6668(2) 0.0200(8) Uani 1 1 d . . . . .
O1M1 O 0.7115(2) 0.6356(2) 0.5400(2) 0.0222(8) Uani 1 1 d . . . . .
O1M2 O 0.7884(2) 0.7373(2) 0.4411(2) 0.0216(8) Uani 1 1 d . . . . .
O2 O 0.8753(2) 0.6392(2) 0.5200(2) 0.0232(8) Uani 1 1 d . . . . .
O4 O 0.9286(2) 0.2507(2) 0.5356(2) 0.0248(9) Uani 1 1 d . . . . .
O5 O 0.8009(2) 0.1649(2) 0.4311(2) 0.0283(9) Uani 1 1 d . . . . .
O6 O 0.8744(4) 0.0757(3) 0.4388(3) 0.065(2) Uani 1 1 d . . . . .
O7 O 0.7854(4) 0.3076(3) 0.8409(3) 0.0603(19) Uani 1 1 d . . . . .
N1 N 0.9492(2) 0.5195(2) 0.5497(3) 0.0183(8) Uani 1 1 d D . . . .
H1 H 0.955(4) 0.485(3) 0.516(3) 0.022 Uiso 1 1 d DR . . . .
N2 N 0.8285(3) 0.2029(3) 0.5816(3) 0.0249(10) Uani 1 1 d D . . . .
H2 H 0.807(3) 0.200(4) 0.626(2) 0.030 Uiso 1 1 d DR . . . .
C0AA C 1.0270(4) 0.5732(3) 0.4542(4) 0.0289(13) Uani 1 1 d . . . . .
H0AA H 1.0592 0.5330 0.4583 0.043 Uiso 1 1 calc GR . . . .
H0AB H 1.0539 0.6158 0.4424 0.043 Uiso 1 1 calc GR . . . .
H0AC H 0.9928 0.5643 0.4136 0.043 Uiso 1 1 calc GR . . . .
C1 C 0.8848(3) 0.4449(3) 0.6399(3) 0.0185(10) Uani 1 1 d . . . . .
C1M1 C 0.7254(4) 0.5719(4) 0.5811(4) 0.0302(13) Uani 1 1 d . . . . .
H1MA H 0.7735 0.5560 0.5702 0.045 Uiso 1 1 calc GR . . . .
H1MB H 0.6919 0.5354 0.5653 0.045 Uiso 1 1 calc GR . . . .
H1MC H 0.7203 0.5806 0.6358 0.045 Uiso 1 1 calc GR . . . .
C1M2 C 0.8405(3) 0.7367(4) 0.3826(3) 0.0296(14) Uani 1 1 d . . . . .
H1MD H 0.8732 0.7760 0.3903 0.044 Uiso 1 1 calc GR . . . .
H1ME H 0.8175 0.7416 0.3329 0.044 Uiso 1 1 calc GR . . . .
H1MF H 0.8665 0.6921 0.3843 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.8896(3) 0.3848(3) 0.5948(3) 0.0183(10) Uani 1 1 d . . . . .
H2A H 0.9120 0.3872 0.5466 0.022 Uiso 1 1 calc R . . . .
C3 C 0.8618(3) 0.3211(3) 0.6203(3) 0.0191(10) Uani 1 1 d . . . . .
C4 C 0.8291(4) 0.3180(3) 0.6908(3) 0.0266(12) Uani 1 1 d . . . . .
H4 H 0.8099 0.2747 0.7083 0.032 Uiso 1 1 calc R . . . .
C5 C 0.8243(4) 0.3779(3) 0.7361(3) 0.0308(14) Uani 1 1 d . . . . .
C6 C 0.8526(4) 0.4406(3) 0.7109(3) 0.0279(13) Uani 1 1 d . . . . .
H6 H 0.8501 0.4812 0.7423 0.033 Uiso 1 1 calc R . . . .
C7 C 0.9201(3) 0.5131(3) 0.6187(3) 0.0177(10) Uani 1 1 d . . . . .
C8 C 0.9880(3) 0.5831(3) 0.5299(3) 0.0190(10) Uani 1 1 d . . . . .
H8 H 1.0242 0.5909 0.5703 0.023 Uiso 1 1 calc R . . . .
C1AA C 0.9413(3) 0.6490(3) 0.5268(3) 0.0181(10) Uani 1 1 d . . . . .
C11 C 0.8746(3) 0.2556(3) 0.5743(3) 0.0190(10) Uani 1 1 d . . . . .
C12 C 0.8447(4) 0.1320(3) 0.5536(3) 0.0301(14) Uani 1 1 d . . . . .
H12 H 0.8937 0.1194 0.5698 0.036 Uiso 1 1 calc R . . . .
C13 C 0.7935(7) 0.0796(5) 0.5893(5) 0.068(3) Uani 1 1 d . . . . .
H13A H 0.7927 0.0862 0.6446 0.102 Uiso 1 1 calc GR . . . .
H13B H 0.8086 0.0315 0.5775 0.102 Uiso 1 1 calc GR . . . .
H13C H 0.7461 0.0875 0.5687 0.102 Uiso 1 1 calc GR . . . .
C14 C 0.8396(4) 0.1248(3) 0.4677(4) 0.0348(15) Uani 1 1 d . . . . .
C15 C 0.7937(5) 0.3675(3) 0.8145(4) 0.045(2) Uani 1 1 d . . . . .
N3 N 0.7896(13) 0.424(2) 0.8597(13) 0.020(5) Uani 0.261(11) 1 d . . P A 1
H3 H 0.8045 0.4659 0.8452 0.024 Uiso 0.261(11) 1 calc R . P A 1
C16 C 0.7588(13) 0.4118(15) 0.9346(14) 0.030(5) Uani 0.261(11) 1 d . . P A 1
H16 H 0.7921 0.3891 0.9712 0.036 Uiso 0.261(11) 1 calc R . P A 1
C17 C 0.725(2) 0.4854(16) 0.9664(17) 0.046(7) Uani 0.261(11) 1 d . . P A 1
H17A H 0.7130 0.5160 0.9234 0.069 Uiso 0.261(11) 1 calc GR . P A 1
H17B H 0.7596 0.5092 0.9990 0.069 Uiso 0.261(11) 1 calc GR . P A 1
H17C H 0.6825 0.4751 0.9959 0.069 Uiso 0.261(11) 1 calc GR . P A 1
C18 C 0.6873(12) 0.3731(14) 0.9285(12) 0.037(5) Uani 0.261(11) 1 d . . P A 1
O8 O 0.6421(11) 0.4037(18) 0.8770(14) 0.068(9) Uani 0.261(11) 1 d . . P A 1
H8A H 0.6272 0.3729 0.8467 0.101 Uiso 0.261(11) 1 calc R . P A 1
O9 O 0.6681(11) 0.3309(13) 0.9769(11) 0.054(7) Uani 0.261(11) 1 d . . P A 1
N3A N 0.7662(9) 0.4253(9) 0.8496(7) 0.062(5) Uani 0.739(11) 1 d . . P A 2
H3A H 0.7716 0.4668 0.8280 0.074 Uiso 0.739(11) 1 calc R . P A 2
C16A C 0.7281(10) 0.4212(8) 0.9214(7) 0.073(5) Uani 0.739(11) 1 d . . P A 2
H16A H 0.7310 0.3719 0.9412 0.087 Uiso 0.739(11) 1 calc R . P A 2
C17A C 0.7646(8) 0.4737(6) 0.9818(6) 0.050(3) Uani 0.739(11) 1 d . . P A 2
H17D H 0.8022 0.4486 1.0088 0.074 Uiso 0.739(11) 1 calc GR . P A 2
H17E H 0.7293 0.4900 1.0184 0.074 Uiso 0.739(11) 1 calc GR . P A 2
H17F H 0.7846 0.5142 0.9548 0.074 Uiso 0.739(11) 1 calc GR . P A 2
C18A C 0.6517(13) 0.4439(17) 0.9199(15) 0.154(10) Uani 0.739(11) 1 d . . P A 2
O8A O 0.6295(11) 0.4622(15) 0.8463(13) 0.237(12) Uani 0.739(11) 1 d . . P A 2
H8AA H 0.6242 0.4255 0.8202 0.356 Uiso 0.739(11) 1 calc R . P A 2
O9A O 0.6141(13) 0.4344(13) 0.9753(12) 0.207(11) Uani 0.739(11) 1 d . . P A 2


_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 3.0155(13) 7_556 ?
Cu1 OW1 2.004(5) . ?
Cu1 O1M1 2.424(4) . ?
Cu1 O1M2 1.945(4) . ?
Cu1 O1M2 1.961(4) 7_556 ?
Cu1 O2 1.969(4) . ?
Cu2 Cu2 3.0362(13) 7_556 ?
Cu2 OW2 1.989(5) . ?
Cu2 O1M1 1.951(4) . ?
Cu2 O1M1 1.967(4) 7_556 ?
Cu2 O1M2 2.405(4) 7_556 ?
Cu2 O5 1.977(4) 4_565 ?
OW1 HW1A 1.0225 . ?
OW1 HW1B 1.0196 . ?
OW2 HW2A 0.8916 . ?
OW2 HW2B 0.8933 . ?
O0AA C1AA 1.236(7) . ?
O1 C7 1.261(6) . ?
O1M1 Cu2 1.967(4) 7_556 ?
O1M1 C1M1 1.432(7) . ?
O1M2 Cu1 1.961(4) 7_556 ?
O1M2 Cu2 2.405(4) 7_556 ?
O1M2 C1M2 1.427(7) . ?
O2 C1AA 1.272(7) . ?
O4 C11 1.234(7) . ?
O5 Cu2 1.977(4) 2_644 ?
O5 C14 1.238(9) . ?
O6 C14 1.251(9) . ?
O7 C15 1.237(8) . ?
N1 H1 0.89(3) . ?
N1 C7 1.338(7) . ?
N1 C8 1.455(7) . ?
N2 H2 0.88(3) . ?
N2 C11 1.335(7) . ?
N2 C12 1.464(8) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C8 1.533(8) . ?
C1 C2 1.391(7) . ?
C1 C6 1.393(8) . ?
C1 C7 1.504(7) . ?
C1M1 H1MA 0.9800 . ?
C1M1 H1MB 0.9800 . ?
C1M1 H1MC 0.9800 . ?
C1M2 H1MD 0.9800 . ?
C1M2 H1ME 0.9800 . ?
C1M2 H1MF 0.9800 . ?
C2 H2A 0.9500 . ?
C2 C3 1.393(7) . ?
C3 C4 1.386(8) . ?
C3 C11 1.504(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(8) . ?
C5 C6 1.378(9) . ?
C5 C15 1.507(8) . ?
C6 H6 0.9500 . ?
C8 H8 1.0000 . ?
C8 C1AA 1.533(7) . ?
C12 H12 1.0000 . ?
C12 C13 1.527(10) . ?
C12 C14 1.519(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 N3 1.34(4) . ?
C15 N3A 1.363(18) . ?
N3 H3 0.8800 . ?
N3 C16 1.46(2) . ?
C16 H16 1.0000 . ?
C16 C17 1.64(2) . ?
C16 C18 1.55(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 O8 1.38(3) . ?
C18 O9 1.22(2) . ?
O8 H8A 0.8400 . ?
N3A H3A 0.8800 . ?
N3A C16A 1.456(13) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.612(17) . ?
C16A C18A 1.51(3) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
C18A O8A 1.40(3) . ?
C18A O9A 1.22(2) . ?
O8A H8AA 0.8400 . ?

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
OW1 Cu1 Cu1 134.97(16) . 7_556 ?
OW1 Cu1 O1M1 92.81(17) . . ?
O1M1 Cu1 Cu1 83.60(9) . 7_556 ?
O1M2 Cu1 Cu1 39.27(11) 7_556 7_556 ?
O1M2 Cu1 Cu1 39.66(12) . 7_556 ?
O1M2 Cu1 OW1 95.71(19) 7_556 . ?
O1M2 Cu1 OW1 174.44(19) . . ?
O1M2 Cu1 O1M1 84.22(15) 7_556 . ?
O1M2 Cu1 O1M1 85.26(15) . . ?
O1M2 Cu1 O1M2 78.92(17) . 7_556 ?
O1M2 Cu1 O2 93.36(17) . . ?
O1M2 Cu1 O2 170.85(17) 7_556 . ?
O2 Cu1 Cu1 132.88(13) . 7_556 ?
O2 Cu1 OW1 91.86(19) . . ?
O2 Cu1 O1M1 90.30(15) . . ?
OW2 Cu2 Cu2 130.39(15) . 7_556 ?
OW2 Cu2 O1M2 101.80(19) . 7_556 ?
O1M1 Cu2 Cu2 39.00(11) 7_556 7_556 ?
O1M1 Cu2 Cu2 39.39(11) . 7_556 ?
O1M1 Cu2 OW2 167.64(19) . . ?
O1M1 Cu2 OW2 91.74(19) 7_556 . ?
O1M1 Cu2 O1M1 78.39(18) 7_556 . ?
O1M1 Cu2 O1M2 84.95(16) . 7_556 ?
O1M1 Cu2 O1M2 85.31(15) 7_556 7_556 ?
O1M1 Cu2 O5 170.94(17) 7_556 4_565 ?
O1M1 Cu2 O5 94.92(17) . 4_565 ?
O1M2 Cu2 Cu2 83.39(9) 7_556 7_556 ?
O5 Cu2 Cu2 133.96(13) 4_565 7_556 ?
O5 Cu2 OW2 95.6(2) 4_565 . ?
O5 Cu2 O1M2 88.05(16) 4_565 7_556 ?
Cu1 OW1 HW1A 117.4 . . ?
Cu1 OW1 HW1B 117.0 . . ?
HW1A OW1 HW1B 100.5 . . ?
Cu2 OW2 HW2A 111.6 . . ?
Cu2 OW2 HW2B 110.5 . . ?
HW2A OW2 HW2B 108.0 . . ?
Cu2 O1M1 Cu1 94.51(16) . . ?
Cu2 O1M1 Cu1 93.05(15) 7_556 . ?
Cu2 O1M1 Cu2 101.61(18) 7_556 . ?
C1M1 O1M1 Cu1 111.4(4) . . ?
C1M1 O1M1 Cu2 123.8(4) . . ?
C1M1 O1M1 Cu2 124.4(4) . 7_556 ?
Cu1 O1M2 Cu1 101.07(17) . 7_556 ?
Cu1 O1M2 Cu2 94.84(16) 7_556 7_556 ?
Cu1 O1M2 Cu2 94.20(16) . 7_556 ?
C1M2 O1M2 Cu1 122.5(4) . . ?
C1M2 O1M2 Cu1 124.6(4) . 7_556 ?
C1M2 O1M2 Cu2 112.4(4) . 7_556 ?
C1AA O2 Cu1 119.1(4) . . ?
C14 O5 Cu2 114.1(4) . 2_644 ?
C7 N1 H1 126(4) . . ?
C7 N1 C8 120.1(5) . . ?
C8 N1 H1 113(4) . . ?
C11 N2 H2 116(5) . . ?
C11 N2 C12 121.2(5) . . ?
C12 N2 H2 110(5) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C8 C0AA H0AA 109.5 . . ?
C8 C0AA H0AB 109.5 . . ?
C8 C0AA H0AC 109.5 . . ?
C2 C1 C7 122.4(5) . . ?
C6 C1 C2 119.3(5) . . ?
C6 C1 C7 117.9(5) . . ?
O1M1 C1M1 H1MA 109.5 . . ?
O1M1 C1M1 H1MB 109.5 . . ?
O1M1 C1M1 H1MC 109.5 . . ?
H1MA C1M1 H1MB 109.5 . . ?
H1MA C1M1 H1MC 109.5 . . ?
H1MB C1M1 H1MC 109.5 . . ?
O1M2 C1M2 H1MD 109.5 . . ?
O1M2 C1M2 H1ME 109.5 . . ?
O1M2 C1M2 H1MF 109.5 . . ?
H1MD C1M2 H1ME 109.5 . . ?
H1MD C1M2 H1MF 109.5 . . ?
H1ME C1M2 H1MF 109.5 . . ?
C1 C2 H2A 119.9 . . ?
C3 C2 C1 120.3(5) . . ?
C3 C2 H2A 119.9 . . ?
C2 C3 C4 119.6(5) . . ?
C2 C3 C11 118.9(5) . . ?
C4 C3 C11 121.2(5) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 C15 116.2(5) . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 C15 123.9(6) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.7(5) . . ?
C5 C6 H6 119.7 . . ?
O1 C7 N1 120.8(5) . . ?
O1 C7 C1 120.0(5) . . ?
N1 C7 C1 119.1(5) . . ?
N1 C8 C0AA 110.5(5) . . ?
N1 C8 H8 107.6 . . ?
N1 C8 C1AA 113.1(4) . . ?
C0AA C8 H8 107.6 . . ?
C0AA C8 C1AA 110.4(5) . . ?
C1AA C8 H8 107.6 . . ?
O0AA C1AA O2 127.0(5) . . ?
O0AA C1AA C8 116.0(5) . . ?
O2 C1AA C8 117.0(5) . . ?
O4 C11 N2 122.7(5) . . ?
O4 C11 C3 119.6(5) . . ?
N2 C11 C3 117.6(5) . . ?
N2 C12 H12 108.6 . . ?
N2 C12 C13 109.1(6) . . ?
N2 C12 C14 113.7(5) . . ?
C13 C12 H12 108.6 . . ?
C14 C12 H12 108.6 . . ?
C14 C12 C13 108.0(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O5 C14 C12 120.0(6) . . ?
O6 C14 O5 124.1(6) . . ?
O6 C14 C12 115.9(7) . . ?
O7 C15 C5 120.8(6) . . ?
O7 C15 N3 120.5(15) . . ?
O7 C15 N3A 121.4(8) . . ?
N3 C15 C5 117.3(14) . . ?
N3A C15 C5 117.1(8) . . ?
C15 N3 H3 122.3 . . ?
C15 N3 C16 115(3) . . ?
C16 N3 H3 122.3 . . ?
N3 C16 H16 113.3 . . ?
N3 C16 C17 109(2) . . ?
C17 C16 H16 113.3 . . ?
C18 C16 N3 111(2) . . ?
C18 C16 H16 113.3 . . ?
C18 C16 C17 94.9(19) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O8 C18 C16 113(2) . . ?
O9 C18 C16 122(2) . . ?
O9 C18 O8 123(2) . . ?
C18 O8 H8A 109.5 . . ?
C15 N3A H3A 118.7 . . ?
C15 N3A C16A 122.6(13) . . ?
C16A N3A H3A 118.7 . . ?
N3A C16A H16A 108.9 . . ?
N3A C16A C17A 108.9(11) . . ?
C17A C16A H16A 108.9 . . ?
C18A C16A N3A 116.4(16) . . ?
C18A C16A H16A 108.9 . . ?
C18A C16A C17A 104.4(16) . . ?
C16A C17A H17D 109.5 . . ?
C16A C17A H17E 109.5 . . ?
C16A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
O8A C18A C16A 112.0(18) . . ?
O9A C18A C16A 120(2) . . ?
O9A C18A O8A 127(2) . . ?
C18A O8A H8AA 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
Cu1 O2 C1AA O0AA -21.3(8) . . . . ?
Cu1 O2 C1AA C8 161.3(4) . . . . ?
Cu2 O5 C14 O6 2.9(10) 2_644 . . . ?
Cu2 O5 C14 C12 -174.7(5) 2_644 . . . ?
O7 C15 N3 C16 -14(3) . . . . ?
O7 C15 N3A C16A 3(2) . . . . ?
N1 C8 C1AA O0AA 163.2(5) . . . . ?
N1 C8 C1AA O2 -19.2(7) . . . . ?
N2 C12 C14 O5 -25.5(10) . . . . ?
N2 C12 C14 O6 156.7(7) . . . . ?
C0AA C8 C1AA O0AA -72.5(6) . . . . ?
C0AA C8 C1AA O2 105.2(6) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C1 C2 C3 C11 -173.5(5) . . . . ?
C2 C1 C6 C5 -1.4(10) . . . . ?
C2 C1 C7 O1 -167.9(5) . . . . ?
C2 C1 C7 N1 9.2(8) . . . . ?
C2 C3 C4 C5 -0.2(9) . . . . ?
C2 C3 C11 O4 29.0(8) . . . . ?
C2 C3 C11 N2 -155.5(5) . . . . ?
C3 C4 C5 C6 -0.4(11) . . . . ?
C3 C4 C5 C15 -174.7(7) . . . . ?
C4 C3 C11 O4 -144.4(6) . . . . ?
C4 C3 C11 N2 31.1(8) . . . . ?
C4 C5 C6 C1 1.2(11) . . . . ?
C4 C5 C15 O7 12.3(13) . . . . ?
C4 C5 C15 N3 178.9(15) . . . . ?
C4 C5 C15 N3A -158.1(11) . . . . ?
C5 C15 N3 C16 179.2(16) . . . . ?
C5 C15 N3A C16A 173.0(13) . . . . ?
C6 C1 C2 C3 0.7(8) . . . . ?
C6 C1 C7 O1 5.4(8) . . . . ?
C6 C1 C7 N1 -177.5(5) . . . . ?
C6 C5 C15 O7 -161.7(9) . . . . ?
C6 C5 C15 N3 4.9(18) . . . . ?
C6 C5 C15 N3A 27.9(15) . . . . ?
C7 N1 C8 C0AA 170.0(5) . . . . ?
C7 N1 C8 C1AA -65.7(6) . . . . ?
C7 C1 C2 C3 173.8(5) . . . . ?
C7 C1 C6 C5 -174.8(6) . . . . ?
C8 N1 C7 O1 1.5(8) . . . . ?
C8 N1 C7 C1 -175.6(5) . . . . ?
C11 N2 C12 C13 163.8(6) . . . . ?
C11 N2 C12 C14 -75.6(8) . . . . ?
C11 C3 C4 C5 173.2(6) . . . . ?
C12 N2 C11 O4 9.8(9) . . . . ?
C12 N2 C11 C3 -165.6(5) . . . . ?
C13 C12 C14 O5 95.7(9) . . . . ?
C13 C12 C14 O6 -82.1(10) . . . . ?
C15 C5 C6 C1 175.0(7) . . . . ?
C15 N3 C16 C17 -155(2) . . . . ?
C15 N3 C16 C18 -51(3) . . . . ?
C15 N3A C16A C17A 124.8(17) . . . . ?
C15 N3A C16A C18A -118(2) . . . . ?
N3 C16 C18 O8 -50(3) . . . . ?
N3 C16 C18 O9 146(3) . . . . ?
C17 C16 C18 O8 63(3) . . . . ?
C17 C16 C18 O9 -101(3) . . . . ?
N3A C16A C18A O8A 3(3) . . . . ?
N3A C16A C18A O9A 171(3) . . . . ?
C17A C16A C18A O8A 123(2) . . . . ?
C17A C16A C18A O9A -68(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
