# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1525171'
_audit_update_record             
;
2017-01-02 deposited with the CCDC.
2018-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C120 H112 Cu3 N12 O6'
_chemical_formula_weight         2008.83

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   28.4220(6)
_cell_length_b                   9.0408(2)
_cell_length_c                   20.3084(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.281(2)
_cell_angle_gamma                90
_cell_volume                     5150.08(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9216
_cell_measurement_theta_min      3.5200
_cell_measurement_theta_max      24.7880

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             2102
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    0.676
_shelx_estimated_absorpt_T_min   0.833
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_T_min  0.64372
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_reflns_number            28336
_diffrn_reflns_av_unetI/netI     0.0701
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.905
_diffrn_reflns_theta_max         29.079
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.807
_diffrn_reflns_point_group_measured_fraction_full 0.943
_reflns_number_total             11148
_reflns_number_gt                8857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.693
_reflns_Friedel_fraction_max     0.703
_reflns_Friedel_fraction_full    0.879

_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       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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)+(0.0851P)²+11.9181P] 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_abs_structure_details 
;
 Flack x determined using 2916 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(8)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11148
_refine_ls_number_parameters     655
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1801
_refine_ls_wR_factor_gt          0.1637
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.032
_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_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 0.67852(3) 0.34833(9) 0.18795(4) 0.0345(2) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.97337(12) 0.5000 0.0297(3) Uani 1 2 d S T P . .
O1 O 0.66626(16) 0.4829(7) 0.2547(2) 0.0439(12) Uani 1 1 d . . . . .
N3 N 0.7449(2) 0.4158(6) 0.1978(3) 0.0329(12) Uani 1 1 d . . . . .
O3 O 0.52635(15) 0.9412(6) 0.4209(2) 0.0380(11) Uani 1 1 d . . . . .
N1 N 0.6187(2) 0.2427(7) 0.1910(3) 0.0380(13) Uani 1 1 d . . . . .
N2 N 0.6298(5) -0.263(3) 0.1535(11) 0.252(15) Uani 1 1 d . . . . .
H2A H 0.6275 -0.3525 0.1360 0.303 Uiso 1 1 calc R U . . .
H2B H 0.6471 -0.2485 0.1929 0.303 Uiso 1 1 calc R U . . .
O2 O 0.68605(18) 0.2476(7) 0.1077(2) 0.0437(12) Uani 1 1 d . . . . .
N4 N 0.7911(4) 0.9254(13) 0.2261(7) 0.106(4) Uani 1 1 d . . . . .
H4A H 0.8027 1.0000 0.2514 0.127 Uiso 1 1 calc R U . . .
H4B H 0.7816 0.9388 0.1831 0.127 Uiso 1 1 calc R U . . .
N5 N 0.43633(16) 0.9988(6) 0.4478(2) 0.0288(11) Uani 1 1 d . . . . .
C1 C 0.6292(2) 0.4939(9) 0.2849(3) 0.0380(15) Uani 1 1 d . . . . .
C2 C 0.6315(3) 0.6031(9) 0.3360(4) 0.0438(17) Uani 1 1 d . . . . .
H H 0.6596 0.6610 0.3471 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5942(3) 0.6254(10) 0.3690(4) 0.0482(18) Uani 1 1 d . . . . .
HA H 0.5971 0.6968 0.4037 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5510(3) 0.5457(9) 0.3533(4) 0.0440(17) Uani 1 1 d . . . . .
C5 C 0.5119(4) 0.5763(10) 0.3865(5) 0.061(2) Uani 1 1 d . . . . .
HB H 0.5152 0.6485 0.4209 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4693(4) 0.5029(10) 0.3695(6) 0.071(3) Uani 1 1 d . . . . .
HC H 0.4431 0.5243 0.3917 0.085 Uiso 1 1 calc R U . . .
C7 C 0.4653(4) 0.3964(11) 0.3193(7) 0.088(4) Uani 1 1 d . . . . .
HD H 0.4359 0.3456 0.3071 0.106 Uiso 1 1 calc R U . . .
C8 C 0.5026(3) 0.3634(11) 0.2872(5) 0.066(3) Uani 1 1 d . . . . .
HE H 0.4988 0.2895 0.2535 0.079 Uiso 1 1 calc R U . . .
C9 C 0.5469(3) 0.4377(8) 0.3033(4) 0.0438(17) Uani 1 1 d . . . . .
C10 C 0.5878(3) 0.4085(8) 0.2694(4) 0.0383(15) Uani 1 1 d . . . . .
C11 C 0.5864(3) 0.2845(8) 0.2258(4) 0.0427(17) Uani 1 1 d . . . . .
HF H 0.5585 0.2252 0.2216 0.051 Uiso 1 1 calc R U . . .
C12 C 0.6087(3) 0.1098(11) 0.1532(6) 0.067(3) Uani 1 1 d . . . . .
C13 C 0.5775(4) 0.124(2) 0.0894(7) 0.115(7) Uani 1 1 d . . . . .
C14 C 0.5626(5) -0.015(3) 0.0444(9) 0.186(13) Uani 1 1 d . . . . .
HG H 0.5419 -0.0164 0.0028 0.223 Uiso 1 1 calc R U . . .
C15 C 0.5823(4) -0.1161(16) 0.0724(6) 0.082(3) Uani 1 1 d D U . . .
C16 C 0.6095(3) -0.1634(16) 0.1242(5) 0.072(3) Uani 1 1 d . . . . .
C17 C 0.6277(4) -0.0133(13) 0.1740(8) 0.090(4) Uani 1 1 d . . . . .
C18 C 0.5583(6) 0.274(2) 0.0635(6) 0.107(5) Uani 1 1 d . . . . .
HH H 0.5460 0.2665 0.0157 0.160 Uiso 1 1 calc R U . . .
HI H 0.5840 0.3471 0.0709 0.160 Uiso 1 1 calc R U . . .
HJ H 0.5325 0.3040 0.0874 0.160 Uiso 1 1 calc R U . . .
C19 C 0.5684(7) -0.250(3) 0.0221(10) 0.184(10) Uani 1 1 d D U . . .
HK H 0.5353 -0.2390 0.0000 0.276 Uiso 1 1 calc R U . . .
HL H 0.5718 -0.3438 0.0468 0.276 Uiso 1 1 calc R U . . .
HM H 0.5896 -0.2508 -0.0116 0.276 Uiso 1 1 calc R U . . .
C20 C 0.6610(6) -0.0220(15) 0.2419(10) 0.145(9) Uani 1 1 d . . . . .
HN H 0.6571 0.0671 0.2680 0.218 Uiso 1 1 calc R U . . .
HO H 0.6942 -0.0291 0.2345 0.218 Uiso 1 1 calc R U . . .
HP H 0.6530 -0.1094 0.2663 0.218 Uiso 1 1 calc R U . . .
C21 C 0.7248(3) 0.1886(8) 0.0943(3) 0.0386(16) Uani 1 1 d . . . . .
C22 C 0.7199(3) 0.0765(10) 0.0436(4) 0.0506(19) Uani 1 1 d . . . . .
HQ H 0.6892 0.0506 0.0207 0.061 Uiso 1 1 calc R U . . .
C23 C 0.7596(3) 0.0069(10) 0.0281(4) 0.052(2) Uani 1 1 d . . . . .
HR H 0.7555 -0.0634 -0.0071 0.062 Uiso 1 1 calc R U . . .
C24 C 0.8064(3) 0.0343(9) 0.0620(4) 0.051(2) Uani 1 1 d . . . . .
C25 C 0.8456(4) -0.0481(11) 0.0477(5) 0.062(2) Uani 1 1 d . . . . .
HS H 0.8411 -0.1206 0.0134 0.074 Uiso 1 1 calc R U . . .
C26 C 0.8899(4) -0.0240(13) 0.0830(5) 0.069(3) Uani 1 1 d . . . . .
HT H 0.9161 -0.0809 0.0735 0.083 Uiso 1 1 calc R U . . .
C27 C 0.8970(4) 0.0832(12) 0.1327(6) 0.068(3) Uani 1 1 d . . . . .
HU H 0.9279 0.0982 0.1577 0.082 Uiso 1 1 calc R U . . .
C28 C 0.8594(3) 0.1673(12) 0.1456(5) 0.064(3) Uani 1 1 d . . . . .
HV H 0.8650 0.2426 0.1786 0.077 Uiso 1 1 calc R U . . .
C29 C 0.8128(3) 0.1452(9) 0.1115(4) 0.0482(19) Uani 1 1 d . . . . .
C30 C 0.7711(3) 0.2267(8) 0.1258(4) 0.0417(16) Uani 1 1 d . . . . .
C31 C 0.7777(2) 0.3469(10) 0.1714(3) 0.0382(14) Uani 1 1 d . . . . .
HW H 0.8095 0.3810 0.1841 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7618(2) 0.5427(9) 0.2378(4) 0.0387(16) Uani 1 1 d . . . . .
C33 C 0.7746(3) 0.5235(12) 0.3073(4) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.7949(3) 0.6415(15) 0.3458(6) 0.074(3) Uani 1 1 d . . . . .
HX H 0.8036 0.6292 0.3927 0.088 Uiso 1 1 calc R U . . .
C35 C 0.8018(4) 0.7630(14) 0.3200(5) 0.065(3) Uani 1 1 d . . . . .
C36 C 0.7878(3) 0.7951(10) 0.2523(8) 0.080(4) Uani 1 1 d . . . . .
C37 C 0.7653(3) 0.6768(9) 0.2075(5) 0.0491(19) Uani 1 1 d . . . . .
C38 C 0.7683(3) 0.3755(17) 0.3394(5) 0.091(4) Uani 1 1 d . . . . .
HY H 0.7886 0.3018 0.3225 0.136 Uiso 1 1 calc R U . . .
HZ H 0.7349 0.3447 0.3287 0.136 Uiso 1 1 calc R U . . .
H0AA H 0.7774 0.3841 0.3879 0.136 Uiso 1 1 calc R U . . .
C39 C 0.8257(4) 0.9004(18) 0.3569(10) 0.159(10) Uani 1 1 d . . . . .
H1AA H 0.8164 0.9075 0.4011 0.238 Uiso 1 1 calc R U . . .
H2AA H 0.8154 0.9897 0.3311 0.238 Uiso 1 1 calc R U . . .
H3AA H 0.8604 0.8909 0.3616 0.238 Uiso 1 1 calc R U . . .
C40 C 0.7490(4) 0.6989(12) 0.1347(6) 0.072(3) Uani 1 1 d . . . . .
H4AA H 0.7304 0.6127 0.1163 0.109 Uiso 1 1 calc R U . . .
H5AA H 0.7767 0.7106 0.1121 0.109 Uiso 1 1 calc R U . . .
H6AA H 0.7291 0.7878 0.1277 0.109 Uiso 1 1 calc R U . . .
C41 C 0.5072(2) 0.9594(8) 0.3592(3) 0.0306(13) Uani 1 1 d . . . . .
C42 C 0.5377(2) 0.9322(8) 0.3098(4) 0.0367(15) Uani 1 1 d . . . . .
H42 H 0.5702 0.9068 0.3242 0.044 Uiso 1 1 calc R U . . .
C43 C 0.5211(2) 0.9423(8) 0.2443(4) 0.0395(16) Uani 1 1 d . . . . .
H43 H 0.5417 0.9200 0.2132 0.047 Uiso 1 1 calc R U . . .
C44 C 0.4737(2) 0.9852(9) 0.2204(3) 0.0378(15) Uani 1 1 d . . . . .
C45 C 0.4581(3) 1.0076(10) 0.1505(4) 0.0468(19) Uani 1 1 d . . . . .
H45 H 0.4790 0.9833 0.1200 0.056 Uiso 1 1 calc R U . . .
C46 C 0.4142(3) 1.0628(11) 0.1268(4) 0.050(2) Uani 1 1 d . . . . .
H46 H 0.4044 1.0781 0.0803 0.060 Uiso 1 1 calc R U . . .
C47 C 0.3834(3) 1.0968(10) 0.1727(4) 0.0455(19) Uani 1 1 d . . . . .
H47 H 0.3528 1.1368 0.1566 0.055 Uiso 1 1 calc R U . . .
C48 C 0.3966(2) 1.0736(8) 0.2397(3) 0.0353(15) Uani 1 1 d . . . . .
H48 H 0.3748 1.0954 0.2692 0.042 Uiso 1 1 calc R U . . .
C49 C 0.4424(2) 1.0175(7) 0.2658(3) 0.0310(14) Uani 1 1 d . . . . .
C50 C 0.4594(2) 0.9959(7) 0.3367(3) 0.0289(13) Uani 1 1 d . . . . .
C51 C 0.4264(2) 1.0089(7) 0.3829(3) 0.0304(13) Uani 1 1 d . . . . .
C52 C 0.3957(2) 1.0051(7) 0.4828(3) 0.0291(13) Uani 1 1 d . . . . .
C53 C 0.3869(2) 1.1352(8) 0.5145(3) 0.0363(15) Uani 1 1 d . . . . .
C54 C 0.3464(3) 1.1391(11) 0.5466(4) 0.052(2) Uani 1 1 d . . . . .
H54 H 0.3388 1.2276 0.5679 0.062 Uiso 0.344(19) 1 calc R U P A 2
C55 C 0.3171(3) 1.0151(10) 0.5476(4) 0.048(2) Uani 1 1 d . . . . .
C56 C 0.3283(2) 0.8860(9) 0.5167(3) 0.0402(17) Uani 1 1 d . . . . .
H56 H 0.3088 0.8010 0.5179 0.048 Uiso 0.656(19) 1 calc R U P A 1
C57 C 0.3681(2) 0.8790(8) 0.4837(3) 0.0331(15) Uani 1 1 d . . . . .
C58 C 0.4191(3) 1.2673(9) 0.5155(4) 0.051(2) Uani 1 1 d . . . . .
H58A H 0.4439 1.2627 0.5549 0.076 Uiso 1 1 calc R U . . .
H58B H 0.4004 1.3580 0.5170 0.076 Uiso 1 1 calc R U . . .
H58C H 0.4339 1.2675 0.4751 0.076 Uiso 1 1 calc R U . . .
C59 C 0.2732(4) 1.0215(16) 0.5802(6) 0.087(4) Uani 1 1 d . . . . .
H59A H 0.2555 0.9286 0.5720 0.131 Uiso 1 1 calc R U . . .
H59B H 0.2530 1.1040 0.5615 0.131 Uiso 1 1 calc R U . . .
H59C H 0.2826 1.0359 0.6284 0.131 Uiso 1 1 calc R U . . .
C60 C 0.3795(3) 0.7360(9) 0.4518(4) 0.0428(17) Uani 1 1 d . . . . .
H60A H 0.3736 0.7470 0.4032 0.064 Uiso 1 1 calc R U . . .
H60B H 0.3592 0.6570 0.4649 0.064 Uiso 1 1 calc R U . . .
H60C H 0.4131 0.7109 0.4666 0.064 Uiso 1 1 calc R U . . .
N6 N 0.3351(5) 1.2764(16) 0.5728(7) 0.083(5) Uani 0.656(19) 1 d . . P A 1
H6A H 0.3090 1.2860 0.5906 0.099 Uiso 0.656(19) 1 calc R U P A 1
H6B H 0.3542 1.3526 0.5715 0.099 Uiso 0.656(19) 1 calc R U P A 1
N6A N 0.2985(6) 0.758(3) 0.5179(10) 0.047(6) Uani 0.344(19) 1 d . . P A 2
H6A1 H 0.2734 0.7622 0.5381 0.056 Uiso 0.344(19) 1 calc R U P A 2
H6A2 H 0.3053 0.6757 0.4984 0.056 Uiso 0.344(19) 1 calc R U 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 O1 1.895(5) . ?
Cu1 O2 1.909(5) . ?
Cu1 N1 1.958(6) . ?
Cu1 N3 1.962(6) . ?
Cu2 O3 1.901(4) 2_656 ?
Cu2 O3 1.901(4) . ?
Cu2 N5 1.958(5) . ?
Cu2 N5 1.958(5) 2_656 ?
O1 C1 1.305(8) . ?
N3 C31 1.306(9) . ?
N3 C32 1.443(9) . ?
O3 C41 1.293(8) . ?
N1 C11 1.302(9) . ?
N1 C12 1.431(10) . ?
N2 C16 1.179(18) . ?
N2 H2A 0.8800 . ?
N2 H2B 0.8800 . ?
O2 C21 1.292(9) . ?
N4 C36 1.303(14) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 C51 1.306(8) . ?
N5 C52 1.451(7) . ?
C1 C10 1.400(10) . ?
C1 C2 1.425(10) . ?
C2 C3 1.359(11) . ?
C2 H 0.9500 . ?
C3 C4 1.413(12) . ?
C3 HA 0.9500 . ?
C4 C9 1.399(11) . ?
C4 C5 1.417(11) . ?
C5 C6 1.375(14) . ?
C5 HB 0.9500 . ?
C6 C7 1.394(14) . ?
C6 HC 0.9500 . ?
C7 C8 1.364(11) . ?
C7 HD 0.9500 . ?
C8 C9 1.419(11) . ?
C8 HE 0.9500 . ?
C9 C10 1.468(10) . ?
C10 C11 1.426(10) . ?
C11 HF 0.9500 . ?
C12 C17 1.279(16) . ?
C12 C13 1.45(2) . ?
C13 C18 1.52(2) . ?
C13 C14 1.57(3) . ?
C14 C15 1.17(2) . ?
C14 HG 0.9500 . ?
C15 C16 1.273(15) . ?
C15 C19 1.596(18) . ?
C16 C17 1.722(19) . ?
C17 C20 1.54(2) . ?
C18 HH 0.9800 . ?
C18 HI 0.9800 . ?
C18 HJ 0.9800 . ?
C19 HK 0.9800 . ?
C19 HL 0.9800 . ?
C19 HM 0.9800 . ?
C20 HN 0.9800 . ?
C20 HO 0.9800 . ?
C20 HP 0.9800 . ?
C21 C30 1.409(11) . ?
C21 C22 1.436(11) . ?
C22 C23 1.371(12) . ?
C22 HQ 0.9500 . ?
C23 C24 1.417(13) . ?
C23 HR 0.9500 . ?
C24 C25 1.409(12) . ?
C24 C29 1.411(12) . ?
C25 C26 1.362(14) . ?
C25 HS 0.9500 . ?
C26 C27 1.391(14) . ?
C26 HT 0.9500 . ?
C27 C28 1.371(13) . ?
C27 HU 0.9500 . ?
C28 C29 1.405(13) . ?
C28 HV 0.9500 . ?
C29 C30 1.466(11) . ?
C30 C31 1.421(11) . ?
C31 HW 0.9500 . ?
C32 C37 1.370(11) . ?
C32 C33 1.410(11) . ?
C33 C34 1.392(13) . ?
C33 C38 1.512(16) . ?
C34 C35 1.247(17) . ?
C34 HX 0.9500 . ?
C35 C36 1.398(17) . ?
C35 C39 1.550(15) . ?
C36 C37 1.481(15) . ?
C37 C40 1.491(14) . ?
C38 HY 0.9800 . ?
C38 HZ 0.9800 . ?
C38 H0AA 0.9800 . ?
C39 H1AA 0.9800 . ?
C39 H2AA 0.9800 . ?
C39 H3AA 0.9800 . ?
C40 H4AA 0.9800 . ?
C40 H5AA 0.9800 . ?
C40 H6AA 0.9800 . ?
C41 C50 1.401(8) . ?
C41 C42 1.450(8) . ?
C42 C43 1.341(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.409(10) . ?
C43 H43 0.9500 . ?
C44 C49 1.412(9) . ?
C44 C45 1.433(10) . ?
C45 C46 1.359(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.411(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.369(10) . ?
C47 H47 0.9500 . ?
C48 C49 1.417(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.457(9) . ?
C50 C51 1.433(8) . ?
C52 C53 1.383(9) . ?
C52 C57 1.386(9) . ?
C53 C54 1.413(10) . ?
C53 C58 1.503(11) . ?
C54 C55 1.398(13) . ?
C54 N6 1.407(15) . ?
C54 H54 0.9500 . ?
C55 C56 1.386(11) . ?
C55 C59 1.505(11) . ?
C56 C57 1.405(9) . ?
C56 N6A 1.44(2) . ?
C56 H56 0.9500 . ?
C57 C60 1.505(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
N6A H6A1 0.8800 . ?
N6A H6A2 0.8800 . ?

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
O1 Cu1 O2 167.4(3) . . ?
O1 Cu1 N1 91.7(2) . . ?
O2 Cu1 N1 90.7(2) . . ?
O1 Cu1 N3 90.7(2) . . ?
O2 Cu1 N3 89.8(2) . . ?
N1 Cu1 N3 166.7(3) . . ?
O3 Cu2 O3 162.4(3) 2_656 . ?
O3 Cu2 N5 91.1(2) 2_656 . ?
O3 Cu2 N5 90.91(19) . . ?
O3 Cu2 N5 90.91(19) 2_656 2_656 ?
O3 Cu2 N5 91.1(2) . 2_656 ?
N5 Cu2 N5 166.5(3) . 2_656 ?
C1 O1 Cu1 129.8(5) . . ?
C31 N3 C32 114.5(6) . . ?
C31 N3 Cu1 123.2(5) . . ?
C32 N3 Cu1 122.2(4) . . ?
C41 O3 Cu2 129.6(4) . . ?
C11 N1 C12 116.0(6) . . ?
C11 N1 Cu1 124.6(5) . . ?
C12 N1 Cu1 119.4(4) . . ?
C16 N2 H2A 120.0 . . ?
C16 N2 H2B 120.0 . . ?
H2A N2 H2B 120.0 . . ?
C21 O2 Cu1 126.4(4) . . ?
C36 N4 H4A 120.0 . . ?
C36 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C51 N5 C52 115.6(5) . . ?
C51 N5 Cu2 125.8(4) . . ?
C52 N5 Cu2 118.6(4) . . ?
O1 C1 C10 124.4(7) . . ?
O1 C1 C2 116.7(6) . . ?
C10 C1 C2 118.9(6) . . ?
C3 C2 C1 120.9(7) . . ?
C3 C2 H 119.5 . . ?
C1 C2 H 119.5 . . ?
C2 C3 C4 122.1(7) . . ?
C2 C3 HA 118.9 . . ?
C4 C3 HA 118.9 . . ?
C9 C4 C3 119.1(7) . . ?
C9 C4 C5 120.1(8) . . ?
C3 C4 C5 120.8(8) . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 HB 119.5 . . ?
C4 C5 HB 119.5 . . ?
C5 C6 C7 118.8(8) . . ?
C5 C6 HC 120.6 . . ?
C7 C6 HC 120.6 . . ?
C8 C7 C6 121.4(9) . . ?
C8 C7 HD 119.3 . . ?
C6 C7 HD 119.3 . . ?
C7 C8 C9 121.1(9) . . ?
C7 C8 HE 119.4 . . ?
C9 C8 HE 119.4 . . ?
C4 C9 C8 117.7(7) . . ?
C4 C9 C10 119.1(7) . . ?
C8 C9 C10 123.2(7) . . ?
C1 C10 C11 120.8(6) . . ?
C1 C10 C9 119.7(6) . . ?
C11 C10 C9 119.2(6) . . ?
N1 C11 C10 127.8(7) . . ?
N1 C11 HF 116.1 . . ?
C10 C11 HF 116.1 . . ?
C17 C12 N1 121.1(12) . . ?
C17 C12 C13 122.4(12) . . ?
N1 C12 C13 116.5(11) . . ?
C12 C13 C18 121.2(9) . . ?
C12 C13 C14 121.3(17) . . ?
C18 C13 C14 117.5(14) . . ?
C15 C14 C13 106.1(18) . . ?
C15 C14 HG 126.9 . . ?
C13 C14 HG 126.9 . . ?
C14 C15 C16 147(2) . . ?
C14 C15 C19 103.5(18) . . ?
C16 C15 C19 109.2(15) . . ?
N2 C16 C15 149(2) . . ?
N2 C16 C17 103.3(17) . . ?
C15 C16 C17 107.8(12) . . ?
C12 C17 C20 120.4(12) . . ?
C12 C17 C16 114.8(13) . . ?
C20 C17 C16 124.6(11) . . ?
C13 C18 HH 109.5 . . ?
C13 C18 HI 109.5 . . ?
HH C18 HI 109.5 . . ?
C13 C18 HJ 109.5 . . ?
HH C18 HJ 109.5 . . ?
HI C18 HJ 109.5 . . ?
C15 C19 HK 109.5 . . ?
C15 C19 HL 109.5 . . ?
HK C19 HL 109.5 . . ?
C15 C19 HM 109.5 . . ?
HK C19 HM 109.5 . . ?
HL C19 HM 109.5 . . ?
C17 C20 HN 109.5 . . ?
C17 C20 HO 109.5 . . ?
HN C20 HO 109.5 . . ?
C17 C20 HP 109.5 . . ?
HN C20 HP 109.5 . . ?
HO C20 HP 109.5 . . ?
O2 C21 C30 124.7(7) . . ?
O2 C21 C22 117.1(7) . . ?
C30 C21 C22 118.2(7) . . ?
C23 C22 C21 120.0(8) . . ?
C23 C22 HQ 120.0 . . ?
C21 C22 HQ 120.0 . . ?
C22 C23 C24 123.4(8) . . ?
C22 C23 HR 118.3 . . ?
C24 C23 HR 118.3 . . ?
C25 C24 C29 120.4(9) . . ?
C25 C24 C23 121.3(8) . . ?
C29 C24 C23 118.3(8) . . ?
C26 C25 C24 120.1(9) . . ?
C26 C25 HS 119.9 . . ?
C24 C25 HS 119.9 . . ?
C25 C26 C27 120.5(9) . . ?
C25 C26 HT 119.8 . . ?
C27 C26 HT 119.8 . . ?
C28 C27 C26 119.9(10) . . ?
C28 C27 HU 120.1 . . ?
C26 C27 HU 120.1 . . ?
C27 C28 C29 121.9(9) . . ?
C27 C28 HV 119.1 . . ?
C29 C28 HV 119.1 . . ?
C28 C29 C24 117.2(8) . . ?
C28 C29 C30 124.0(8) . . ?
C24 C29 C30 118.8(8) . . ?
C21 C30 C31 119.9(7) . . ?
C21 C30 C29 120.9(7) . . ?
C31 C30 C29 119.2(7) . . ?
N3 C31 C30 127.2(7) . . ?
N3 C31 HW 116.4 . . ?
C30 C31 HW 116.4 . . ?
C37 C32 C33 122.2(8) . . ?
C37 C32 N3 119.4(7) . . ?
C33 C32 N3 118.4(7) . . ?
C34 C33 C32 119.0(10) . . ?
C34 C33 C38 120.2(9) . . ?
C32 C33 C38 120.8(8) . . ?
C35 C34 C33 121.2(11) . . ?
C35 C34 HX 119.4 . . ?
C33 C34 HX 119.4 . . ?
C34 C35 C36 123.9(10) . . ?
C34 C35 C39 126.1(12) . . ?
C36 C35 C39 110.0(14) . . ?
N4 C36 C35 124.2(13) . . ?
N4 C36 C37 117.0(13) . . ?
C35 C36 C37 118.7(9) . . ?
C32 C37 C36 114.7(9) . . ?
C32 C37 C40 122.1(8) . . ?
C36 C37 C40 123.2(9) . . ?
C33 C38 HY 109.5 . . ?
C33 C38 HZ 109.5 . . ?
HY C38 HZ 109.5 . . ?
C33 C38 H0AA 109.5 . . ?
HY C38 H0AA 109.5 . . ?
HZ C38 H0AA 109.5 . . ?
C35 C39 H1AA 109.5 . . ?
C35 C39 H2AA 109.5 . . ?
H1AA C39 H2AA 109.5 . . ?
C35 C39 H3AA 109.5 . . ?
H1AA C39 H3AA 109.5 . . ?
H2AA C39 H3AA 109.5 . . ?
C37 C40 H4AA 109.5 . . ?
C37 C40 H5AA 109.5 . . ?
H4AA C40 H5AA 109.5 . . ?
C37 C40 H6AA 109.5 . . ?
H4AA C40 H6AA 109.5 . . ?
H5AA C40 H6AA 109.5 . . ?
O3 C41 C50 125.5(5) . . ?
O3 C41 C42 116.2(5) . . ?
C50 C41 C42 118.2(6) . . ?
C43 C42 C41 121.3(6) . . ?
C43 C42 H42 119.4 . . ?
C41 C42 H42 119.4 . . ?
C42 C43 C44 121.7(6) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C49 120.1(6) . . ?
C43 C44 C45 120.4(6) . . ?
C49 C44 C45 119.3(6) . . ?
C46 C45 C44 121.6(7) . . ?
C46 C45 H45 119.2 . . ?
C44 C45 H45 119.2 . . ?
C45 C46 C47 118.5(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 H46 120.7 . . ?
C48 C47 C46 121.6(7) . . ?
C48 C47 H47 119.2 . . ?
C46 C47 H47 119.2 . . ?
C47 C48 C49 120.9(6) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
C44 C49 C48 118.0(6) . . ?
C44 C49 C50 118.3(6) . . ?
C48 C49 C50 123.7(5) . . ?
C41 C50 C51 120.5(6) . . ?
C41 C50 C49 120.2(5) . . ?
C51 C50 C49 119.2(5) . . ?
N5 C51 C50 126.6(6) . . ?
C53 C52 C57 123.2(6) . . ?
C53 C52 N5 118.7(6) . . ?
C57 C52 N5 118.1(6) . . ?
C52 C53 C54 117.3(7) . . ?
C52 C53 C58 121.8(6) . . ?
C54 C53 C58 120.9(7) . . ?
C55 C54 N6 122.0(9) . . ?
C55 C54 C53 121.1(7) . . ?
N6 C54 C53 116.6(9) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C56 C55 C54 119.3(6) . . ?
C56 C55 C59 119.9(9) . . ?
C54 C55 C59 120.8(8) . . ?
C55 C56 C57 121.0(7) . . ?
C55 C56 N6A 119.4(11) . . ?
C57 C56 N6A 119.6(11) . . ?
C55 C56 H56 119.5 . . ?
C57 C56 H56 119.5 . . ?
C52 C57 C56 118.1(6) . . ?
C52 C57 C60 122.6(6) . . ?
C56 C57 C60 119.3(6) . . ?
C53 C58 H58A 109.5 . . ?
C53 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C53 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C54 N6 H6A 120.0 . . ?
C54 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
C56 N6A H6A1 120.0 . . ?
C56 N6A H6A2 120.0 . . ?
H6A1 N6A H6A2 120.0 . . ?

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
O2 Cu1 O1 C1 97.8(11) . . . . ?
N1 Cu1 O1 C1 -3.0(7) . . . . ?
N3 Cu1 O1 C1 -169.9(6) . . . . ?
Cu1 O1 C1 C10 -4.6(11) . . . . ?
Cu1 O1 C1 C2 176.8(5) . . . . ?
O1 C1 C2 C3 178.2(7) . . . . ?
C10 C1 C2 C3 -0.5(12) . . . . ?
C1 C2 C3 C4 -2.0(13) . . . . ?
C2 C3 C4 C9 1.6(12) . . . . ?
C2 C3 C4 C5 -177.0(8) . . . . ?
C9 C4 C5 C6 -1.1(14) . . . . ?
C3 C4 C5 C6 177.5(9) . . . . ?
C4 C5 C6 C7 0.5(16) . . . . ?
C5 C6 C7 C8 0.4(19) . . . . ?
C6 C7 C8 C9 -0.7(19) . . . . ?
C3 C4 C9 C8 -177.9(8) . . . . ?
C5 C4 C9 C8 0.8(12) . . . . ?
C3 C4 C9 C10 1.0(11) . . . . ?
C5 C4 C9 C10 179.7(8) . . . . ?
C7 C8 C9 C4 0.1(15) . . . . ?
C7 C8 C9 C10 -178.7(10) . . . . ?
O1 C1 C10 C11 10.5(12) . . . . ?
C2 C1 C10 C11 -170.9(7) . . . . ?
O1 C1 C10 C9 -175.5(7) . . . . ?
C2 C1 C10 C9 3.1(11) . . . . ?
C4 C9 C10 C1 -3.3(11) . . . . ?
C8 C9 C10 C1 175.5(8) . . . . ?
C4 C9 C10 C11 170.8(7) . . . . ?
C8 C9 C10 C11 -10.4(12) . . . . ?
C12 N1 C11 C10 177.6(9) . . . . ?
Cu1 N1 C11 C10 -2.3(12) . . . . ?
C1 C10 C11 N1 -7.0(13) . . . . ?
C9 C10 C11 N1 179.0(8) . . . . ?
C11 N1 C12 C17 -100.8(10) . . . . ?
Cu1 N1 C12 C17 79.1(9) . . . . ?
C11 N1 C12 C13 81.4(9) . . . . ?
Cu1 N1 C12 C13 -98.7(7) . . . . ?
C17 C12 C13 C18 -175.5(11) . . . . ?
N1 C12 C13 C18 2.3(12) . . . . ?
C17 C12 C13 C14 4.1(10) . . . . ?
N1 C12 C13 C14 -178.1(7) . . . . ?
C12 C13 C14 C15 -1.8(11) . . . . ?
C18 C13 C14 C15 177.8(11) . . . . ?
C13 C14 C15 C16 3(2) . . . . ?
C13 C14 C15 C19 -176.5(10) . . . . ?
C14 C15 C16 N2 -180(2) . . . . ?
C19 C15 C16 N2 -1(3) . . . . ?
C14 C15 C16 C17 -4(2) . . . . ?
C19 C15 C16 C17 175.1(10) . . . . ?
N1 C12 C17 C20 1.7(13) . . . . ?
C13 C12 C17 C20 179.4(8) . . . . ?
N1 C12 C17 C16 177.1(6) . . . . ?
C13 C12 C17 C16 -5.2(12) . . . . ?
N2 C16 C17 C12 -177.6(10) . . . . ?
C15 C16 C17 C12 4.6(12) . . . . ?
N2 C16 C17 C20 -2.5(13) . . . . ?
C15 C16 C17 C20 179.8(9) . . . . ?
Cu1 O2 C21 C30 -21.4(10) . . . . ?
Cu1 O2 C21 C22 158.8(5) . . . . ?
O2 C21 C22 C23 -178.4(7) . . . . ?
C30 C21 C22 C23 1.8(11) . . . . ?
C21 C22 C23 C24 3.0(12) . . . . ?
C22 C23 C24 C25 175.1(8) . . . . ?
C22 C23 C24 C29 -3.9(12) . . . . ?
C29 C24 C25 C26 1.9(13) . . . . ?
C23 C24 C25 C26 -177.1(9) . . . . ?
C24 C25 C26 C27 -0.9(15) . . . . ?
C25 C26 C27 C28 -1.2(17) . . . . ?
C26 C27 C28 C29 2.3(17) . . . . ?
C27 C28 C29 C24 -1.3(15) . . . . ?
C27 C28 C29 C30 176.7(9) . . . . ?
C25 C24 C29 C28 -0.8(12) . . . . ?
C23 C24 C29 C28 178.3(8) . . . . ?
C25 C24 C29 C30 -178.9(7) . . . . ?
C23 C24 C29 C30 0.2(11) . . . . ?
O2 C21 C30 C31 -6.1(11) . . . . ?
C22 C21 C30 C31 173.7(7) . . . . ?
O2 C21 C30 C29 174.8(7) . . . . ?
C22 C21 C30 C29 -5.4(11) . . . . ?
C28 C29 C30 C21 -173.5(8) . . . . ?
C24 C29 C30 C21 4.5(11) . . . . ?
C28 C29 C30 C31 7.4(12) . . . . ?
C24 C29 C30 C31 -174.7(7) . . . . ?
C32 N3 C31 C30 -174.7(7) . . . . ?
Cu1 N3 C31 C30 8.3(11) . . . . ?
C21 C30 C31 N3 12.5(12) . . . . ?
C29 C30 C31 N3 -168.3(7) . . . . ?
C31 N3 C32 C37 84.7(8) . . . . ?
Cu1 N3 C32 C37 -98.2(7) . . . . ?
C31 N3 C32 C33 -95.0(8) . . . . ?
Cu1 N3 C32 C33 82.1(7) . . . . ?
C37 C32 C33 C34 -5.3(11) . . . . ?
N3 C32 C33 C34 174.4(7) . . . . ?
C37 C32 C33 C38 177.3(8) . . . . ?
N3 C32 C33 C38 -2.9(11) . . . . ?
C32 C33 C34 C35 0.2(14) . . . . ?
C38 C33 C34 C35 177.6(10) . . . . ?
C33 C34 C35 C36 3.7(16) . . . . ?
C33 C34 C35 C39 -177.6(9) . . . . ?
C34 C35 C36 N4 173.7(11) . . . . ?
C39 C35 C36 N4 -5.1(14) . . . . ?
C34 C35 C36 C37 -2.8(14) . . . . ?
C39 C35 C36 C37 178.3(8) . . . . ?
C33 C32 C37 C36 5.8(11) . . . . ?
N3 C32 C37 C36 -173.9(6) . . . . ?
C33 C32 C37 C40 -176.1(8) . . . . ?
N3 C32 C37 C40 4.2(11) . . . . ?
N4 C36 C37 C32 -178.8(8) . . . . ?
C35 C36 C37 C32 -2.0(11) . . . . ?
N4 C36 C37 C40 3.2(13) . . . . ?
C35 C36 C37 C40 180.0(8) . . . . ?
Cu2 O3 C41 C50 -6.3(10) . . . . ?
Cu2 O3 C41 C42 176.9(5) . . . . ?
O3 C41 C42 C43 177.4(7) . . . . ?
C50 C41 C42 C43 0.4(11) . . . . ?
C41 C42 C43 C44 2.5(12) . . . . ?
C42 C43 C44 C49 -0.6(12) . . . . ?
C42 C43 C44 C45 174.5(8) . . . . ?
C43 C44 C45 C46 -173.5(8) . . . . ?
C49 C44 C45 C46 1.7(12) . . . . ?
C44 C45 C46 C47 -0.7(13) . . . . ?
C45 C46 C47 C48 -0.9(14) . . . . ?
C46 C47 C48 C49 1.5(13) . . . . ?
C43 C44 C49 C48 174.1(7) . . . . ?
C45 C44 C49 C48 -1.1(10) . . . . ?
C43 C44 C49 C50 -3.9(10) . . . . ?
C45 C44 C49 C50 -179.1(7) . . . . ?
C47 C48 C49 C44 -0.5(11) . . . . ?
C47 C48 C49 C50 177.4(7) . . . . ?
O3 C41 C50 C51 -3.2(10) . . . . ?
C42 C41 C50 C51 173.5(6) . . . . ?
O3 C41 C50 C49 178.3(6) . . . . ?
C42 C41 C50 C49 -4.9(10) . . . . ?
C44 C49 C50 C41 6.7(9) . . . . ?
C48 C49 C50 C41 -171.2(6) . . . . ?
C44 C49 C50 C51 -171.8(6) . . . . ?
C48 C49 C50 C51 10.3(10) . . . . ?
C52 N5 C51 C50 -175.5(6) . . . . ?
Cu2 N5 C51 C50 3.5(10) . . . . ?
C41 C50 C51 N5 4.4(10) . . . . ?
C49 C50 C51 N5 -177.1(6) . . . . ?
C51 N5 C52 C53 -103.0(7) . . . . ?
Cu2 N5 C52 C53 77.9(7) . . . . ?
C51 N5 C52 C57 78.2(8) . . . . ?
Cu2 N5 C52 C57 -100.9(6) . . . . ?
C57 C52 C53 C54 -2.9(10) . . . . ?
N5 C52 C53 C54 178.4(6) . . . . ?
C57 C52 C53 C58 176.7(7) . . . . ?
N5 C52 C53 C58 -2.0(10) . . . . ?
C52 C53 C54 C55 1.6(12) . . . . ?
C58 C53 C54 C55 -178.0(8) . . . . ?
C52 C53 C54 N6 -173.8(10) . . . . ?
C58 C53 C54 N6 6.6(14) . . . . ?
N6 C54 C55 C56 175.4(10) . . . . ?
C53 C54 C55 C56 0.2(12) . . . . ?
N6 C54 C55 C59 -3.1(16) . . . . ?
C53 C54 C55 C59 -178.2(9) . . . . ?
C54 C55 C56 C57 -0.9(11) . . . . ?
C59 C55 C56 C57 177.5(8) . . . . ?
C54 C55 C56 N6A 179.8(11) . . . . ?
C59 C55 C56 N6A -1.8(14) . . . . ?
C53 C52 C57 C56 2.2(10) . . . . ?
N5 C52 C57 C56 -179.0(6) . . . . ?
C53 C52 C57 C60 -177.0(6) . . . . ?
N5 C52 C57 C60 1.8(9) . . . . ?
C55 C56 C57 C52 -0.2(10) . . . . ?
N6A C56 C57 C52 179.1(10) . . . . ?
C55 C56 C57 C60 179.0(7) . . . . ?
N6A C56 C57 C60 -1.7(12) . . . . ?

_refine_diff_density_max         1.127
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.084

