# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

data_Cu_LY2_0m
_database_code_depnum_ccdc_archive 'CCDC 1959279'
loop_
_audit_author_name
_audit_author_address
'Brandon L. Mash'
;Purdue University
United States of America
;
_audit_update_record             
;
2019-10-14 deposited with the CCDC.	2019-12-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H25 Cl Cu N5 O4, Cl O4, C2 H3 N'
_chemical_formula_sum            'C36 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         807.08

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.1754(5)
_cell_length_b                   13.2338(14)
_cell_length_c                   14.3608(14)
_cell_angle_alpha                91.0207(17)
_cell_angle_beta                 91.024(2)
_cell_angle_gamma                91.5876(16)
_cell_volume                     1742.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9932
_cell_measurement_theta_min      2.6139
_cell_measurement_theta_max      33.1673

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_F_000             826
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.843
_shelx_estimated_absorpt_T_min   0.632
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6688
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            67130
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_max         33.232
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13331
_reflns_number_gt                11594
_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       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev955 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The perchlorate anion containing CL2 is disordered with itself. It was refined as two components. Each component was restrained to have similar geometries to the perchlorate containing CL1. Each disordered atom was restrained to have similar Uij components of the ADPs with neighboring disordered atoms within 2 Angstroms. Under these conditions the occupancy for the major and minor moiety refined to 0.56(2) and 0.44(2), respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0420P)²+0.8541P] 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-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0067(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         13331
_refine_ls_number_parameters     527
_refine_ls_number_restraints     156
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0887
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_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 0.31514(2) 0.18432(2) 0.71843(2) 0.01605(4) Uani 1 1 d . . . . .
N1 N 0.23429(11) 0.06964(7) 0.63981(7) 0.01825(16) Uani 1 1 d . . . . .
N2 N 0.40535(10) 0.22266(7) 0.59377(6) 0.01547(15) Uani 1 1 d . . . . .
N3 N 0.12408(10) 0.27609(7) 0.76222(6) 0.01648(16) Uani 1 1 d . . . . .
N4 N 0.25713(11) 0.11817(7) 0.83825(7) 0.01958(17) Uani 1 1 d . . . . .
N5 N 0.44151(11) 0.27410(8) 0.80289(7) 0.02093(18) Uani 1 1 d . . . . .
C1 C 0.13581(13) -0.00054(9) 0.66601(9) 0.0231(2) Uani 1 1 d . . . . .
H1 H 0.099427 0.002775 0.727474 0.028 Uiso 1 1 calc R U . . .
C2 C 0.08533(14) -0.07786(10) 0.60624(10) 0.0265(2) Uani 1 1 d . . . . .
H2 H 0.016082 -0.126982 0.626606 0.032 Uiso 1 1 calc R U . . .
C3 C 0.13740(15) -0.08219(10) 0.51675(10) 0.0276(2) Uani 1 1 d . . . . .
H3 H 0.103821 -0.134171 0.474534 0.033 Uiso 1 1 calc R U . . .
C4 C 0.23944(14) -0.00977(9) 0.48896(9) 0.0244(2) Uani 1 1 d . . . . .
H4 H 0.276474 -0.011488 0.427619 0.029 Uiso 1 1 calc R U . . .
C5 C 0.28626(12) 0.06505(8) 0.55233(8) 0.01784(18) Uani 1 1 d . . . . .
C6 C 0.39175(12) 0.14656(8) 0.52941(7) 0.01683(18) Uani 1 1 d . . . . .
C7 C 0.46992(13) 0.14659(9) 0.44722(8) 0.0217(2) Uani 1 1 d . . . . .
H7 H 0.457060 0.092801 0.402886 0.026 Uiso 1 1 calc R U . . .
C8 C 0.56687(13) 0.22635(10) 0.43106(8) 0.0235(2) Uani 1 1 d . . . . .
H8 H 0.624581 0.226679 0.376796 0.028 Uiso 1 1 calc R U . . .
C9 C 0.57807(13) 0.30543(9) 0.49534(8) 0.0213(2) Uani 1 1 d . . . . .
H9 H 0.643477 0.360943 0.485443 0.026 Uiso 1 1 calc R U . . .
C10 C 0.49263(11) 0.30318(8) 0.57492(7) 0.01660(17) Uani 1 1 d . . . . .
C11 C 0.48480(12) 0.39398(8) 0.63632(7) 0.01719(18) Uani 1 1 d . . . . .
C12 C 0.60851(13) 0.43229(9) 0.68443(8) 0.0215(2) Uani 1 1 d . . . . .
H12 H 0.699858 0.401497 0.676433 0.026 Uiso 1 1 calc R U . . .
C13 C 0.59776(14) 0.51546(10) 0.74397(9) 0.0249(2) Uani 1 1 d . . . . .
H13 H 0.681691 0.541373 0.777029 0.030 Uiso 1 1 calc R U . . .
C14 C 0.46397(15) 0.56090(10) 0.75523(9) 0.0266(2) Uani 1 1 d . . . . .
H14 H 0.456407 0.616734 0.797206 0.032 Uiso 1 1 calc R U . . .
C15 C 0.34133(13) 0.52496(9) 0.70533(9) 0.0228(2) Uani 1 1 d . . . . .
H15 H 0.250929 0.557285 0.712440 0.027 Uiso 1 1 calc R U . . .
C16 C 0.35032(12) 0.44157(8) 0.64480(7) 0.01761(18) Uani 1 1 d . . . . .
C17 C 0.22317(12) 0.40808(8) 0.58478(7) 0.01702(18) Uani 1 1 d . . . . .
C18 C 0.23492(13) 0.41267(9) 0.48790(8) 0.0205(2) Uani 1 1 d . . . . .
H18 H 0.323306 0.437240 0.461979 0.025 Uiso 1 1 calc R U . . .
C19 C 0.11978(14) 0.38197(9) 0.42892(8) 0.0229(2) Uani 1 1 d . . . . .
H19 H 0.130139 0.385034 0.363321 0.027 Uiso 1 1 calc R U . . .
C20 C -0.01057(13) 0.34677(9) 0.46602(8) 0.0232(2) Uani 1 1 d . . . . .
H20 H -0.089979 0.326358 0.426015 0.028 Uiso 1 1 calc R U . . .
C21 C -0.02384(12) 0.34167(9) 0.56219(8) 0.0209(2) Uani 1 1 d . . . . .
H21 H -0.112819 0.317504 0.587624 0.025 Uiso 1 1 calc R U . . .
C22 C 0.09181(12) 0.37157(8) 0.62179(7) 0.01674(17) Uani 1 1 d . . . . .
C23 C 0.07161(12) 0.35997(8) 0.72393(8) 0.01772(18) Uani 1 1 d . . . . .
C24 C -0.00363(14) 0.43132(10) 0.77548(9) 0.0252(2) Uani 1 1 d . . . . .
H24 H -0.037578 0.490729 0.747034 0.030 Uiso 1 1 calc R U . . .
C25 C -0.02799(16) 0.41411(11) 0.86874(9) 0.0301(3) Uani 1 1 d . . . . .
H25 H -0.076654 0.462557 0.905581 0.036 Uiso 1 1 calc R U . . .
C26 C 0.01924(15) 0.32560(11) 0.90792(9) 0.0272(2) Uani 1 1 d . . . . .
H26 H -0.000009 0.311023 0.971128 0.033 Uiso 1 1 calc R U . . .
C27 C 0.09586(12) 0.25818(9) 0.85241(7) 0.01894(19) Uani 1 1 d . . . . .
C28 C 0.15576(12) 0.16405(9) 0.89005(7) 0.01879(19) Uani 1 1 d . . . . .
C29 C 0.11349(14) 0.12484(10) 0.97501(8) 0.0246(2) Uani 1 1 d . . . . .
H29 H 0.039683 0.156089 1.010004 0.030 Uiso 1 1 calc R U . . .
C30 C 0.18063(16) 0.03942(10) 1.00795(8) 0.0277(2) Uani 1 1 d . . . . .
H30 H 0.153957 0.012166 1.066187 0.033 Uiso 1 1 calc R U . . .
C31 C 0.28672(16) -0.00578(10) 0.95538(9) 0.0284(3) Uani 1 1 d . . . . .
H31 H 0.334712 -0.063702 0.977267 0.034 Uiso 1 1 calc R U . . .
C32 C 0.32146(15) 0.03526(9) 0.87011(9) 0.0253(2) Uani 1 1 d . . . . .
H32 H 0.392797 0.003837 0.833166 0.030 Uiso 1 1 calc R U . . .
C33 C 0.50596(14) 0.30823(11) 0.86455(9) 0.0267(2) Uani 1 1 d . . . . .
C34 C 0.5910(2) 0.35126(17) 0.94286(12) 0.0509(5) Uani 1 1 d . . . . .
H34A H 0.633603 0.416843 0.925541 0.076 Uiso 1 1 calc R U . . .
H34B H 0.669099 0.305485 0.959424 0.076 Uiso 1 1 calc R U . . .
H34C H 0.527485 0.360424 0.996329 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.71725(3) 0.10922(2) 0.75411(2) 0.02385(6) Uani 1 1 d D . . . .
O1 O 0.82698(14) 0.03480(10) 0.74203(9) 0.0442(3) Uani 1 1 d D . . . .
O2 O 0.75351(15) 0.19777(10) 0.70294(10) 0.0469(3) Uani 1 1 d D . . . .
O3 O 0.70445(15) 0.13406(10) 0.85107(7) 0.0446(3) Uani 1 1 d D . . . .
O4 O 0.57873(12) 0.06792(9) 0.71801(8) 0.0356(2) Uani 1 1 d D . . . .
Cl2 Cl 0.8564(3) 0.2374(3) 0.18323(17) 0.0223(5) Uani 0.56(2) 1 d D U P A 1
O5 O 0.7240(9) 0.2115(7) 0.2275(6) 0.0614(18) Uani 0.56(2) 1 d D U P A 1
O6 O 0.9478(12) 0.1499(6) 0.1751(6) 0.0366(12) Uani 0.56(2) 1 d D U P A 1
O7 O 0.8315(8) 0.2771(8) 0.0943(4) 0.0461(13) Uani 0.56(2) 1 d D U P A 1
O8 O 0.9351(11) 0.3106(7) 0.2414(8) 0.067(2) Uani 0.56(2) 1 d D U P A 1
Cl2B Cl 0.8505(6) 0.2459(5) 0.1830(3) 0.0394(10) Uani 0.44(2) 1 d D U P A 2
O5B O 0.7063(11) 0.2084(8) 0.2072(10) 0.063(2) Uani 0.44(2) 1 d D U P A 2
O6B O 0.9333(15) 0.1602(9) 0.1579(10) 0.0432(18) Uani 0.44(2) 1 d D U P A 2
O7B O 0.8326(12) 0.3118(11) 0.1060(6) 0.0573(19) Uani 0.44(2) 1 d D U P A 2
O8B O 0.9122(14) 0.2996(7) 0.2585(6) 0.061(2) Uani 0.44(2) 1 d D U P A 2
N6 N 0.2831(3) 0.32884(17) 0.07711(15) 0.0734(6) Uani 1 1 d . . . . .
C35 C 0.2905(2) 0.27032(16) 0.13363(15) 0.0540(5) Uani 1 1 d . . . . .
C36 C 0.3014(3) 0.19811(18) 0.20732(19) 0.0667(7) Uani 1 1 d . . . . .
H36A H 0.392626 0.161927 0.201692 0.080 Uiso 1 1 calc R U . . .
H36B H 0.218647 0.149713 0.202580 0.080 Uiso 1 1 calc R U . . .
H36C H 0.300194 0.233628 0.267758 0.080 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 N1 1.9937(10) . ?
Cu1 N5 2.0123(10) . ?
Cu1 N4 2.0177(9) . ?
Cu1 N2 2.0517(9) . ?
Cu1 N3 2.2525(9) . ?
N1 C1 1.3411(15) . ?
N1 C5 1.3527(14) . ?
N2 C10 1.3495(14) . ?
N2 C6 1.3563(14) . ?
N3 C23 1.3448(14) . ?
N3 C27 1.3492(14) . ?
N4 C32 1.3438(15) . ?
N4 C28 1.3517(15) . ?
N5 C33 1.1358(16) . ?
C1 C2 1.3880(18) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.3897(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3869(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.4748(15) . ?
C6 C7 1.3921(15) . ?
C7 C8 1.3868(18) . ?
C7 H7 0.9500 . ?
C8 C9 1.3835(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.3977(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.4818(15) . ?
C11 C12 1.3965(15) . ?
C11 C16 1.4071(15) . ?
C12 C13 1.3884(17) . ?
C12 H12 0.9500 . ?
C13 C14 1.3926(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.3912(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.3977(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.4907(15) . ?
C17 C18 1.3996(15) . ?
C17 C22 1.4030(15) . ?
C18 C19 1.3894(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.3900(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.3914(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3955(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.4918(15) . ?
C23 C24 1.3949(16) . ?
C24 C25 1.3836(18) . ?
C24 H24 0.9500 . ?
C25 C26 1.385(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.3982(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.4824(16) . ?
C28 C29 1.3916(15) . ?
C29 C30 1.3887(19) . ?
C29 H29 0.9500 . ?
C30 C31 1.385(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.3872(17) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 C34 1.456(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Cl1 O2 1.4288(12) . ?
Cl1 O3 1.4327(11) . ?
Cl1 O1 1.4383(11) . ?
Cl1 O4 1.4527(11) . ?
Cl2 O7 1.407(5) . ?
Cl2 O5 1.418(6) . ?
Cl2 O8 1.438(6) . ?
Cl2 O6 1.452(6) . ?
Cl2B O8B 1.388(8) . ?
Cl2B O6B 1.427(8) . ?
Cl2B O7B 1.431(7) . ?
Cl2B O5B 1.450(8) . ?
N6 C35 1.134(3) . ?
C35 C36 1.442(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N1 Cu1 N5 164.36(4) . . ?
N1 Cu1 N4 93.12(4) . . ?
N5 Cu1 N4 83.86(4) . . ?
N1 Cu1 N2 81.04(4) . . ?
N5 Cu1 N2 98.45(4) . . ?
N4 Cu1 N2 166.39(4) . . ?
N1 Cu1 N3 106.66(4) . . ?
N5 Cu1 N3 87.76(4) . . ?
N4 Cu1 N3 77.81(4) . . ?
N2 Cu1 N3 115.59(3) . . ?
C1 N1 C5 119.03(10) . . ?
C1 N1 Cu1 126.12(8) . . ?
C5 N1 Cu1 114.85(7) . . ?
C10 N2 C6 118.44(9) . . ?
C10 N2 Cu1 128.36(7) . . ?
C6 N2 Cu1 112.19(7) . . ?
C23 N3 C27 118.48(10) . . ?
C23 N3 Cu1 128.95(7) . . ?
C27 N3 Cu1 109.13(7) . . ?
C32 N4 C28 119.84(10) . . ?
C32 N4 Cu1 122.55(8) . . ?
C28 N4 Cu1 117.48(8) . . ?
C33 N5 Cu1 164.53(10) . . ?
N1 C1 C2 122.14(11) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C3 C2 C1 118.90(11) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.37(11) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 118.86(12) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
N1 C5 C4 121.70(11) . . ?
N1 C5 C6 115.07(9) . . ?
C4 C5 C6 123.20(10) . . ?
N2 C6 C7 122.30(10) . . ?
N2 C6 C5 114.99(9) . . ?
C7 C6 C5 122.70(10) . . ?
C8 C7 C6 118.98(11) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 118.85(10) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.64(11) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
N2 C10 C9 121.55(10) . . ?
N2 C10 C11 117.91(9) . . ?
C9 C10 C11 120.28(10) . . ?
C12 C11 C16 120.44(10) . . ?
C12 C11 C10 120.82(10) . . ?
C16 C11 C10 118.73(10) . . ?
C13 C12 C11 119.89(11) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.01(11) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C15 C14 C13 120.34(11) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 120.39(11) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 118.86(10) . . ?
C15 C16 C17 120.80(10) . . ?
C11 C16 C17 120.19(10) . . ?
C18 C17 C22 118.56(10) . . ?
C18 C17 C16 119.03(10) . . ?
C22 C17 C16 122.41(10) . . ?
C19 C18 C17 121.26(11) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 119.92(11) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 119.49(11) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 120.88(11) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C17 119.90(10) . . ?
C21 C22 C23 117.82(10) . . ?
C17 C22 C23 122.25(10) . . ?
N3 C23 C24 122.27(10) . . ?
N3 C23 C22 116.78(9) . . ?
C24 C23 C22 120.91(10) . . ?
C25 C24 C23 118.89(11) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.40(12) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C25 C26 C27 118.56(11) . . ?
C25 C26 H26 120.7 . . ?
C27 C26 H26 120.7 . . ?
N3 C27 C26 122.28(11) . . ?
N3 C27 C28 115.74(10) . . ?
C26 C27 C28 121.94(10) . . ?
N4 C28 C29 120.88(11) . . ?
N4 C28 C27 116.51(9) . . ?
C29 C28 C27 122.59(11) . . ?
C30 C29 C28 119.12(12) . . ?
C30 C29 H29 120.4 . . ?
C28 C29 H29 120.4 . . ?
C31 C30 C29 119.58(11) . . ?
C31 C30 H30 120.2 . . ?
C29 C30 H30 120.2 . . ?
C30 C31 C32 118.63(12) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
N4 C32 C31 121.91(12) . . ?
N4 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
N5 C33 C34 178.96(17) . . ?
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 . . ?
O2 Cl1 O3 110.32(9) . . ?
O2 Cl1 O1 110.21(8) . . ?
O3 Cl1 O1 109.73(7) . . ?
O2 Cl1 O4 108.13(8) . . ?
O3 Cl1 O4 109.52(8) . . ?
O1 Cl1 O4 108.88(8) . . ?
O7 Cl2 O5 111.7(5) . . ?
O7 Cl2 O8 110.0(4) . . ?
O5 Cl2 O8 108.1(5) . . ?
O7 Cl2 O6 109.4(4) . . ?
O5 Cl2 O6 110.7(6) . . ?
O8 Cl2 O6 106.8(6) . . ?
O8B Cl2B O6B 112.2(7) . . ?
O8B Cl2B O7B 109.8(6) . . ?
O6B Cl2B O7B 111.2(6) . . ?
O8B Cl2B O5B 109.3(7) . . ?
O6B Cl2B O5B 107.1(7) . . ?
O7B Cl2B O5B 107.1(7) . . ?
N6 C35 C36 178.4(2) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
C5 N1 C1 C2 -0.01(18) . . . . ?
Cu1 N1 C1 C2 179.86(9) . . . . ?
N1 C1 C2 C3 -0.5(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 0.05(19) . . . . ?
C1 N1 C5 C4 0.55(17) . . . . ?
Cu1 N1 C5 C4 -179.34(9) . . . . ?
C1 N1 C5 C6 178.83(10) . . . . ?
Cu1 N1 C5 C6 -1.06(12) . . . . ?
C3 C4 C5 N1 -0.57(18) . . . . ?
C3 C4 C5 C6 -178.71(11) . . . . ?
C10 N2 C6 C7 3.23(16) . . . . ?
Cu1 N2 C6 C7 -166.27(9) . . . . ?
C10 N2 C6 C5 -175.73(9) . . . . ?
Cu1 N2 C6 C5 14.78(11) . . . . ?
N1 C5 C6 N2 -9.45(14) . . . . ?
C4 C5 C6 N2 168.80(11) . . . . ?
N1 C5 C6 C7 171.60(10) . . . . ?
C4 C5 C6 C7 -10.15(17) . . . . ?
N2 C6 C7 C8 1.03(17) . . . . ?
C5 C6 C7 C8 179.90(11) . . . . ?
C6 C7 C8 C9 -2.74(18) . . . . ?
C7 C8 C9 C10 0.30(18) . . . . ?
C6 N2 C10 C9 -5.77(15) . . . . ?
Cu1 N2 C10 C9 161.80(8) . . . . ?
C6 N2 C10 C11 168.34(9) . . . . ?
Cu1 N2 C10 C11 -24.09(14) . . . . ?
C8 C9 C10 N2 4.09(17) . . . . ?
C8 C9 C10 C11 -169.89(11) . . . . ?
N2 C10 C11 C12 121.66(11) . . . . ?
C9 C10 C11 C12 -64.15(15) . . . . ?
N2 C10 C11 C16 -58.83(14) . . . . ?
C9 C10 C11 C16 115.36(12) . . . . ?
C16 C11 C12 C13 2.60(17) . . . . ?
C10 C11 C12 C13 -177.89(11) . . . . ?
C11 C12 C13 C14 -0.37(19) . . . . ?
C12 C13 C14 C15 -1.6(2) . . . . ?
C13 C14 C15 C16 1.3(2) . . . . ?
C14 C15 C16 C11 0.88(17) . . . . ?
C14 C15 C16 C17 -174.55(11) . . . . ?
C12 C11 C16 C15 -2.84(16) . . . . ?
C10 C11 C16 C15 177.64(10) . . . . ?
C12 C11 C16 C17 172.62(10) . . . . ?
C10 C11 C16 C17 -6.90(15) . . . . ?
C15 C16 C17 C18 116.07(12) . . . . ?
C11 C16 C17 C18 -59.30(14) . . . . ?
C15 C16 C17 C22 -64.21(15) . . . . ?
C11 C16 C17 C22 120.42(12) . . . . ?
C22 C17 C18 C19 0.01(16) . . . . ?
C16 C17 C18 C19 179.74(10) . . . . ?
C17 C18 C19 C20 0.61(18) . . . . ?
C18 C19 C20 C21 -0.66(18) . . . . ?
C19 C20 C21 C22 0.12(18) . . . . ?
C20 C21 C22 C17 0.50(17) . . . . ?
C20 C21 C22 C23 -177.54(10) . . . . ?
C18 C17 C22 C21 -0.55(16) . . . . ?
C16 C17 C22 C21 179.72(10) . . . . ?
C18 C17 C22 C23 177.39(10) . . . . ?
C16 C17 C22 C23 -2.33(16) . . . . ?
C27 N3 C23 C24 3.59(16) . . . . ?
Cu1 N3 C23 C24 -153.03(9) . . . . ?
C27 N3 C23 C22 -173.81(10) . . . . ?
Cu1 N3 C23 C22 29.56(14) . . . . ?
C21 C22 C23 N3 96.60(12) . . . . ?
C17 C22 C23 N3 -81.39(13) . . . . ?
C21 C22 C23 C24 -80.84(14) . . . . ?
C17 C22 C23 C24 101.17(13) . . . . ?
N3 C23 C24 C25 -1.48(19) . . . . ?
C22 C23 C24 C25 175.81(12) . . . . ?
C23 C24 C25 C26 -1.7(2) . . . . ?
C24 C25 C26 C27 2.7(2) . . . . ?
C23 N3 C27 C26 -2.57(17) . . . . ?
Cu1 N3 C27 C26 158.37(10) . . . . ?
C23 N3 C27 C28 179.50(10) . . . . ?
Cu1 N3 C27 C28 -19.56(11) . . . . ?
C25 C26 C27 N3 -0.5(2) . . . . ?
C25 C26 C27 C28 177.26(12) . . . . ?
C32 N4 C28 C29 -1.98(17) . . . . ?
Cu1 N4 C28 C29 -177.92(9) . . . . ?
C32 N4 C28 C27 176.77(11) . . . . ?
Cu1 N4 C28 C27 0.83(13) . . . . ?
N3 C27 C28 N4 14.00(15) . . . . ?
C26 C27 C28 N4 -163.94(11) . . . . ?
N3 C27 C28 C29 -167.28(11) . . . . ?
C26 C27 C28 C29 14.78(18) . . . . ?
N4 C28 C29 C30 2.26(18) . . . . ?
C27 C28 C29 C30 -176.41(11) . . . . ?
C28 C29 C30 C31 -0.79(19) . . . . ?
C29 C30 C31 C32 -0.9(2) . . . . ?
C28 N4 C32 C31 0.23(19) . . . . ?
Cu1 N4 C32 C31 175.96(10) . . . . ?
C30 C31 C32 N4 1.2(2) . . . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.062

