# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
# 
#######################################################################

data_aa_sq
_database_code_depnum_ccdc_archive 'CCDC 1030695'
_audit_update_record             
;
2015-01-02 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H60 Br2 Cu N4 O2'
_chemical_formula_weight         1164.54

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'
Br Br -0.2901 2.4595 '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                   10.4540(19)
_cell_length_b                   15.812(3)
_cell_length_c                   18.477(3)
_cell_angle_alpha                90.856(2)
_cell_angle_beta                 91.575(2)
_cell_angle_gamma                96.166(2)
_cell_volume                     3035.1(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       no
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             1198
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.721
_shelx_estimated_absorpt_T_min   0.703
_shelx_estimated_absorpt_T_max   0.747
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22570
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.103
_diffrn_reflns_theta_max         25.600
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             11236
_reflns_number_gt                6729
_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.
 
 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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1038P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11236
_refine_ls_number_parameters     708
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1555
_refine_ls_wR_factor_gt          0.1353
_refine_ls_goodness_of_fit_ref   0.879
_refine_ls_restrained_S_all      0.879
_refine_ls_shift/su_max          0.002
_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
Br1 Br 1.10170(4) 0.76532(3) 0.35631(2) 0.07091(16) Uani 1 1 d . . . . .
Br2 Br 1.26529(4) 0.75007(3) 0.55593(3) 0.07923(17) Uani 1 1 d . . . . .
Cu1 Cu 1.07514(4) 0.74996(3) 0.48298(2) 0.04809(14) Uani 1 1 d . . . . .
O1 O 0.9540(3) 0.64720(16) 0.48394(13) 0.0617(7) Uani 1 1 d . . . . .
O2 O 0.9947(2) 0.84091(16) 0.53007(14) 0.0620(7) Uani 1 1 d . . . . .
N1 N 0.8922(5) 0.6109(3) 0.7367(2) 0.0993(14) Uani 1 1 d . . . . .
N2 N 0.5935(3) 0.8247(3) 0.3998(2) 0.0885(12) Uani 1 1 d . . . . .
N3 N 0.8450(3) 0.5315(2) 0.39359(18) 0.0616(9) Uani 1 1 d . . . . .
N4 N 1.0487(3) 0.9624(2) 0.62448(18) 0.0611(9) Uani 1 1 d . . . . .
C1H C 1.1350(7) 0.3173(4) -0.0246(3) 0.1128(19) Uani 1 1 d . . . . .
H1 H 1.2088 0.3204 0.0050 0.135 Uiso 1 1 calc R U . . .
C2 C 1.1346(6) 0.2782(4) -0.0930(3) 0.1064(17) Uani 1 1 d . . . . .
H2 H 1.2076 0.2556 -0.1091 0.128 Uiso 1 1 calc R U . . .
C3 C 1.0292(6) 0.2737(3) -0.1343(3) 0.0942(15) Uani 1 1 d . . . . .
H3 H 1.0298 0.2474 -0.1796 0.113 Uiso 1 1 calc R U . . .
C4 C 0.9148(5) 0.3069(3) -0.1131(2) 0.0740(12) Uani 1 1 d . . . . .
C5 C 0.9165(5) 0.3474(3) -0.0435(2) 0.0726(12) Uani 1 1 d . . . . .
C6 C 1.0300(6) 0.3506(4) -0.0009(3) 0.0968(16) Uani 1 1 d . . . . .
H6 H 1.0329 0.3763 0.0448 0.116 Uiso 1 1 calc R U . . .
C7 C 0.8050(5) 0.3012(3) -0.1564(3) 0.0860(14) Uani 1 1 d . . . . .
H7 H 0.8056 0.2752 -0.2018 0.103 Uiso 1 1 calc R U . . .
C8 C 0.8055(5) 0.3806(3) -0.0199(2) 0.0760(13) Uani 1 1 d . . . . .
C9 C 0.6927(5) 0.3735(3) -0.0645(2) 0.0778(13) Uani 1 1 d . . . . .
C10 C 0.6948(5) 0.3326(3) -0.1348(3) 0.0788(13) Uani 1 1 d . . . . .
C11 C 0.5847(6) 0.3289(4) -0.1813(3) 0.1067(18) Uani 1 1 d . . . . .
H11 H 0.5870 0.3038 -0.2270 0.128 Uiso 1 1 calc R U . . .
C12 C 0.4757(7) 0.3609(4) -0.1608(4) 0.120(2) Uani 1 1 d . . . . .
H12 H 0.4034 0.3567 -0.1917 0.144 Uiso 1 1 calc R U . . .
C13 C 0.4735(6) 0.4006(4) -0.0923(3) 0.1085(18) Uani 1 1 d . . . . .
H13 H 0.3990 0.4227 -0.0779 0.130 Uiso 1 1 calc R U . . .
C14 C 0.5779(6) 0.4071(4) -0.0470(3) 0.0959(16) Uani 1 1 d . . . . .
H14 H 0.5737 0.4349 -0.0025 0.115 Uiso 1 1 calc R U . . .
C15 C 0.8155(6) 0.4266(3) 0.0531(3) 0.0926(15) Uani 1 1 d . . . . .
H15 H 0.8826 0.4698 0.0596 0.111 Uiso 1 1 calc R U . . .
C16 C 0.7428(6) 0.4125(3) 0.1057(3) 0.0950(16) Uani 1 1 d . . . . .
H16 H 0.6689 0.3750 0.0976 0.114 Uiso 1 1 calc R U . . .
C17 C 0.7647(5) 0.4505(3) 0.1791(3) 0.0812(14) Uani 1 1 d . . . . .
C18 C 0.8537(5) 0.5203(3) 0.1959(2) 0.0862(14) Uani 1 1 d . . . . .
H18 H 0.8982 0.5486 0.1589 0.103 Uiso 1 1 calc R U . . .
C19 C 0.8770(5) 0.5483(3) 0.2673(2) 0.0766(13) Uani 1 1 d . . . . .
H19 H 0.9344 0.5963 0.2779 0.092 Uiso 1 1 calc R U . . .
C20 C 0.8148(4) 0.5050(2) 0.3216(2) 0.0644(11) Uani 1 1 d . . . . .
C21 C 0.7209(5) 0.4387(3) 0.3045(3) 0.0930(16) Uani 1 1 d . . . . .
H21 H 0.6735 0.4120 0.3412 0.112 Uiso 1 1 calc R U . . .
C22 C 0.6971(6) 0.4120(3) 0.2341(3) 0.0966(16) Uani 1 1 d . . . . .
H22 H 0.6340 0.3671 0.2236 0.116 Uiso 1 1 calc R U . . .
C23 C 0.8111(4) 0.4912(2) 0.4522(2) 0.0639(11) Uani 1 1 d . . . . .
H23 H 0.7649 0.4378 0.4465 0.077 Uiso 1 1 calc R U . . .
C24 C 0.8385(4) 0.5215(2) 0.5229(2) 0.0580(10) Uani 1 1 d . . . . .
C25 C 0.7949(4) 0.4712(3) 0.5819(2) 0.0738(12) Uani 1 1 d . . . . .
H25 H 0.7538 0.4168 0.5729 0.089 Uiso 1 1 calc R U . . .
C26 C 0.8114(5) 0.5002(3) 0.6504(2) 0.0801(13) Uani 1 1 d . . . . .
H26 H 0.7789 0.4663 0.6878 0.096 Uiso 1 1 calc R U . . .
C27 C 0.8776(5) 0.5818(3) 0.6670(2) 0.0725(12) Uani 1 1 d . . . . .
C28 C 0.9090(4) 0.6021(2) 0.5385(2) 0.0534(9) Uani 1 1 d . . . . .
C29 C 0.9267(4) 0.6303(2) 0.6095(2) 0.0624(10) Uani 1 1 d . . . . .
H29 H 0.9727 0.6830 0.6193 0.075 Uiso 1 1 calc R U . . .
C32 C 0.8379(7) 0.5634(4) 0.7978(3) 0.115(2) Uani 1 1 d . . . . .
H32A H 0.8907 0.5793 0.8409 0.138 Uiso 1 1 calc R U . . .
H32B H 0.8417 0.5031 0.7886 0.138 Uiso 1 1 calc R U . . .
C33 C 0.7011(9) 0.5775(5) 0.8126(4) 0.172(3) Uani 1 1 d . . . . .
H33A H 0.6971 0.6363 0.8252 0.258 Uiso 1 1 calc R U . . .
H33B H 0.6707 0.5425 0.8519 0.258 Uiso 1 1 calc R U . . .
H33C H 0.6481 0.5629 0.7700 0.258 Uiso 1 1 calc R U . . .
C34 C 1.3646(11) 1.1702(5) 1.0838(5) 0.172(4) Uani 1 1 d . . . . .
H34 H 1.2774 1.1714 1.0921 0.207 Uiso 1 1 calc R U . . .
C35 C 1.4561(17) 1.2030(8) 1.1370(7) 0.205(7) Uani 1 1 d . . . . .
H35 H 1.4304 1.2284 1.1792 0.246 Uiso 1 1 calc R U . . .
C36 C 1.4017(11) 1.1365(5) 1.0198(4) 0.148(3) Uani 1 1 d . . . . .
H36 H 1.3390 1.1168 0.9851 0.178 Uiso 1 1 calc R U . . .
C37 C 1.5777(15) 1.1972(6) 1.1263(7) 0.180(6) Uani 1 1 d . . . . .
H37 H 1.6372 1.2165 1.1628 0.216 Uiso 1 1 calc R U . . .
C38 C 1.5301(9) 1.1310(4) 1.0055(4) 0.122(3) Uani 1 1 d . . . . .
C39 C 1.6247(12) 1.1625(4) 1.0606(5) 0.141(3) Uani 1 1 d . . . . .
C40 C 1.5728(7) 1.0952(4) 0.9413(4) 0.112(2) Uani 1 1 d . . . . .
C41 C 1.7518(14) 1.1518(7) 1.0505(7) 0.187(7) Uani 1 1 d . . . . .
H41 H 1.8119 1.1703 1.0869 0.224 Uiso 1 1 calc R U . . .
C42 C 1.7029(8) 1.0875(5) 0.9332(5) 0.135(3) Uani 1 1 d . . . . .
C43 C 1.7943(10) 1.1148(6) 0.9885(7) 0.163(5) Uani 1 1 d . . . . .
C44 C 1.7493(8) 1.0509(6) 0.8686(6) 0.163(3) Uani 1 1 d . U . . .
H44 H 1.6912 1.0341 0.8308 0.196 Uiso 1 1 calc R U . . .
C45 C 1.9254(13) 1.1045(7) 0.9808(8) 0.228(8) Uani 1 1 d . . . . .
H45 H 1.9870 1.1244 1.0161 0.273 Uiso 1 1 calc R U . . .
C46 C 1.8756(10) 1.0400(8) 0.8612(8) 0.240(6) Uani 1 1 d . U . . .
H46 H 1.9032 1.0174 0.8183 0.288 Uiso 1 1 calc R U . . .
C47 C 1.9602(13) 1.0618(9) 0.9159(9) 0.235(7) Uani 1 1 d . U . . .
H47 H 2.0445 1.0490 0.9118 0.281 Uiso 1 1 calc R U . . .
C48 C 1.4833(6) 1.0554(5) 0.8821(3) 0.114(2) Uani 1 1 d . . . . .
H48 H 1.4930 0.9999 0.8677 0.136 Uiso 1 1 calc R U . . .
C49 C 1.3983(6) 1.0906(4) 0.8512(3) 0.1012(17) Uani 1 1 d . . . . .
H49 H 1.3917 1.1465 0.8658 0.121 Uiso 1 1 calc R U . . .
C50 C 1.3045(5) 1.0551(3) 0.7937(2) 0.0802(14) Uani 1 1 d . . . . .
C51 C 1.3071(5) 0.9739(3) 0.7625(3) 0.0873(14) Uani 1 1 d . . . . .
H51 H 1.3668 0.9391 0.7799 0.105 Uiso 1 1 calc R U . . .
C52 C 1.2158(5) 1.1034(3) 0.7658(3) 0.0926(15) Uani 1 1 d . . . . .
H52 H 1.2131 1.1580 0.7846 0.111 Uiso 1 1 calc R U . . .
C53 C 1.2233(4) 0.9449(3) 0.7068(2) 0.0747(12) Uani 1 1 d . . . . .
H53 H 1.2276 0.8912 0.6863 0.090 Uiso 1 1 calc R U . . .
C54 C 1.1303(5) 1.0748(3) 0.7112(2) 0.0835(14) Uani 1 1 d . . . . .
H54 H 1.0700 1.1094 0.6942 0.100 Uiso 1 1 calc R U . . .
C55 C 1.1336(4) 0.9947(3) 0.6816(2) 0.0618(10) Uani 1 1 d . . . . .
C56 C 0.9473(4) 0.9940(3) 0.5980(2) 0.0609(10) Uani 1 1 d . . . . .
H56 H 0.9284 1.0463 0.6161 0.073 Uiso 1 1 calc R U . . .
C57 C 0.8664(4) 0.9538(2) 0.5445(2) 0.0572(10) Uani 1 1 d . . . . .
C58 C 0.7537(4) 0.9900(3) 0.5214(2) 0.0730(12) Uani 1 1 d . . . . .
H58 H 0.7396 1.0433 0.5397 0.088 Uiso 1 1 calc R U . . .
C59 C 0.6669(4) 0.9499(3) 0.4742(2) 0.0749(13) Uani 1 1 d . . . . .
H59 H 0.5944 0.9757 0.4603 0.090 Uiso 1 1 calc R U . . .
C60 C 0.8893(4) 0.8736(2) 0.5116(2) 0.0574(10) Uani 1 1 d . . . . .
C61 C 0.7988(4) 0.8334(3) 0.4625(2) 0.0633(11) Uani 1 1 d . . . . .
H61 H 0.8147 0.7822 0.4408 0.076 Uiso 1 1 calc R U . . .
C62 C 0.6847(4) 0.8676(3) 0.4449(2) 0.0686(11) Uani 1 1 d . . . . .
C63 C 0.6168(6) 0.7457(5) 0.3615(4) 0.131(3) Uani 1 1 d . . . . .
H63A H 0.7074 0.7483 0.3506 0.157 Uiso 1 1 calc R U . . .
H63B H 0.5683 0.7417 0.3158 0.157 Uiso 1 1 calc R U . . .
C64 C 0.5805(8) 0.6684(5) 0.4033(6) 0.195(5) Uani 1 1 d . . . . .
H64A H 0.6278 0.6719 0.4487 0.293 Uiso 1 1 calc R U . . .
H64B H 0.6001 0.6192 0.3764 0.293 Uiso 1 1 calc R U . . .
H64C H 0.4899 0.6637 0.4120 0.293 Uiso 1 1 calc R U . . .
C65 C 0.4614(4) 0.8477(4) 0.3938(3) 0.0935(16) Uani 1 1 d . . . . .
H65A H 0.4431 0.8788 0.4373 0.112 Uiso 1 1 calc R U . . .
H65B H 0.4023 0.7960 0.3910 0.112 Uiso 1 1 calc R U . . .
C66 C 0.4380(5) 0.9007(4) 0.3291(3) 0.119(2) Uani 1 1 d . . . . .
H66A H 0.4954 0.9524 0.3318 0.179 Uiso 1 1 calc R U . . .
H66B H 0.3505 0.9142 0.3284 0.179 Uiso 1 1 calc R U . . .
H66C H 0.4529 0.8696 0.2857 0.179 Uiso 1 1 calc R U . . .
H17 H 0.891(4) 0.583(3) 0.399(2) 0.094(16) Uiso 1 1 d . . . . .
H21B H 1.062(4) 0.918(2) 0.607(2) 0.056(12) Uiso 1 1 d . . . . .
C1 C 0.9943(18) 0.6874(13) 0.7559(6) 0.106(6) Uani 0.63(3) 1 d . . P A 1
H1A H 1.0305 0.6816 0.8042 0.127 Uiso 0.63(3) 1 calc R U P A 1
H1B H 1.0635 0.6900 0.7218 0.127 Uiso 0.63(3) 1 calc R U P A 1
C1C C 0.9274(18) 0.7650(16) 0.7519(8) 0.156(8) Uani 0.63(3) 1 d . . P A 1
H1CA H 0.8763 0.7635 0.7078 0.235 Uiso 0.63(3) 1 calc R U P A 1
H1CB H 0.9898 0.8142 0.7526 0.235 Uiso 0.63(3) 1 calc R U P A 1
H1CC H 0.8728 0.7676 0.7926 0.235 Uiso 0.63(3) 1 calc R U P A 1
C1D C 0.910(3) 0.7049(16) 0.7497(8) 0.079(8) Uani 0.37(3) 1 d . . P A 2
H1DA H 0.8603 0.7207 0.7905 0.095 Uiso 0.37(3) 1 calc R U P A 2
H1DB H 0.8834 0.7347 0.7073 0.095 Uiso 0.37(3) 1 calc R U P A 2
C1E C 1.056(3) 0.7254(17) 0.7660(14) 0.131(10) Uani 0.37(3) 1 d . . P A 2
H1EA H 1.1023 0.6907 0.7354 0.196 Uiso 0.37(3) 1 calc R U P A 2
H1EB H 1.0742 0.7138 0.8158 0.196 Uiso 0.37(3) 1 calc R U P A 2
H1EC H 1.0809 0.7843 0.7569 0.196 Uiso 0.37(3) 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
Br1 Cu1 2.3775(7) . ?
Br2 Cu1 2.3707(7) . ?
Cu1 O2 1.948(2) . ?
Cu1 O1 1.950(2) . ?
O1 C28 1.313(4) . ?
O2 C60 1.306(4) . ?
N1 C27 1.361(5) . ?
N1 C32 1.460(6) . ?
N1 C1D 1.49(3) . ?
N1 C1 1.55(2) . ?
N2 C62 1.366(5) . ?
N2 C65 1.466(5) . ?
N2 C63 1.474(7) . ?
N3 C23 1.303(5) . ?
N3 C20 1.406(5) . ?
N3 H17 0.91(5) . ?
N4 C56 1.307(5) . ?
N4 C55 1.414(5) . ?
N4 H21B 0.79(4) . ?
C1H C6 1.348(7) . ?
C1H C2 1.399(7) . ?
C1H H1 0.9300 . ?
C2 C3 1.318(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.418(7) . ?
C3 H3 0.9300 . ?
C4 C7 1.375(7) . ?
C4 C5 1.428(6) . ?
C5 C6 1.401(7) . ?
C5 C8 1.401(6) . ?
C6 H6 0.9300 . ?
C7 C10 1.369(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.412(7) . ?
C8 C15 1.519(7) . ?
C9 C14 1.408(7) . ?
C9 C10 1.444(6) . ?
C10 C11 1.413(7) . ?
C11 C12 1.357(8) . ?
C11 H11 0.9300 . ?
C12 C13 1.407(8) . ?
C12 H12 0.9300 . ?
C13 C14 1.351(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.257(7) . ?
C15 H15 0.9300 . ?
C16 C17 1.478(6) . ?
C16 H16 0.9300 . ?
C17 C22 1.366(7) . ?
C17 C18 1.391(7) . ?
C18 C19 1.393(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.364(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.384(6) . ?
C21 C22 1.369(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.396(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.417(5) . ?
C24 C28 1.423(5) . ?
C25 C26 1.340(6) . ?
C25 H25 0.9300 . ?
C26 C27 1.422(6) . ?
C26 H26 0.9300 . ?
C27 C29 1.396(6) . ?
C28 C29 1.380(5) . ?
C29 H29 0.9300 . ?
C32 C33 1.503(9) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C36 1.372(11) . ?
C34 C35 1.407(14) . ?
C34 H34 0.9300 . ?
C35 C37 1.305(16) . ?
C35 H35 0.9300 . ?
C36 C38 1.387(10) . ?
C36 H36 0.9300 . ?
C37 C39 1.445(14) . ?
C37 H37 0.9300 . ?
C38 C40 1.411(10) . ?
C38 C39 1.445(9) . ?
C39 C41 1.375(15) . ?
C40 C42 1.391(10) . ?
C40 C48 1.505(8) . ?
C41 C43 1.383(15) . ?
C41 H41 0.9300 . ?
C42 C43 1.410(10) . ?
C42 C44 1.437(11) . ?
C43 C45 1.409(17) . ?
C44 C46 1.360(12) . ?
C44 H44 0.9300 . ?
C45 C47 1.442(17) . ?
C45 H45 0.9300 . ?
C46 C47 1.340(17) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C48 C49 1.229(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.488(7) . ?
C49 H49 0.9300 . ?
C50 C52 1.358(7) . ?
C50 C51 1.402(7) . ?
C51 C53 1.374(6) . ?
C51 H51 0.9300 . ?
C52 C54 1.367(6) . ?
C52 H52 0.9300 . ?
C53 C55 1.364(6) . ?
C53 H53 0.9300 . ?
C54 C55 1.376(6) . ?
C54 H54 0.9300 . ?
C56 C57 1.385(5) . ?
C56 H56 0.9300 . ?
C57 C58 1.423(5) . ?
C57 C60 1.444(5) . ?
C58 C59 1.344(6) . ?
C58 H58 0.9300 . ?
C59 C62 1.434(6) . ?
C59 H59 0.9300 . ?
C60 C61 1.389(5) . ?
C61 C62 1.394(6) . ?
C61 H61 0.9300 . ?
C63 C64 1.477(10) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 C66 1.501(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C1 C1C 1.48(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1C H1CA 0.9600 . ?
C1C H1CB 0.9600 . ?
C1C H1CC 0.9600 . ?
C1D C1E 1.54(5) . ?
C1D H1DA 0.9700 . ?
C1D H1DB 0.9700 . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 107.73(11) . . ?
O2 Cu1 Br2 100.57(7) . . ?
O1 Cu1 Br2 116.60(8) . . ?
O2 Cu1 Br1 114.97(8) . . ?
O1 Cu1 Br1 100.50(8) . . ?
Br2 Cu1 Br1 116.81(3) . . ?
C28 O1 Cu1 130.2(2) . . ?
C60 O2 Cu1 129.2(2) . . ?
C27 N1 C32 123.1(4) . . ?
C27 N1 C1D 117.9(7) . . ?
C32 N1 C1D 113.5(7) . . ?
C27 N1 C1 119.4(6) . . ?
C32 N1 C1 116.2(6) . . ?
C62 N2 C65 122.2(4) . . ?
C62 N2 C63 121.8(4) . . ?
C65 N2 C63 115.5(4) . . ?
C23 N3 C20 127.2(4) . . ?
C23 N3 H17 117(3) . . ?
C20 N3 H17 115(3) . . ?
C56 N4 C55 128.6(4) . . ?
C56 N4 H21B 115(3) . . ?
C55 N4 H21B 116(3) . . ?
C6 C1H C2 121.0(6) . . ?
C6 C1H H1 119.5 . . ?
C2 C1H H1 119.5 . . ?
C3 C2 C1H 118.9(6) . . ?
C3 C2 H2 120.5 . . ?
C1H C2 H2 120.5 . . ?
C2 C3 C4 123.4(5) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C7 C4 C3 122.9(5) . . ?
C7 C4 C5 119.8(5) . . ?
C3 C4 C5 117.3(5) . . ?
C6 C5 C8 122.8(4) . . ?
C6 C5 C4 117.8(5) . . ?
C8 C5 C4 119.4(4) . . ?
C1H C6 C5 121.7(5) . . ?
C1H C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C10 C7 C4 122.2(4) . . ?
C10 C7 H7 118.9 . . ?
C4 C7 H7 118.9 . . ?
C5 C8 C9 120.3(4) . . ?
C5 C8 C15 116.8(4) . . ?
C9 C8 C15 122.9(4) . . ?
C14 C9 C8 124.7(4) . . ?
C14 C9 C10 116.4(5) . . ?
C8 C9 C10 118.8(5) . . ?
C7 C10 C11 121.1(5) . . ?
C7 C10 C9 119.5(5) . . ?
C11 C10 C9 119.3(5) . . ?
C12 C11 C10 121.6(5) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.1(6) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 121.0(6) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 122.6(5) . . ?
C13 C14 H14 118.7 . . ?
C9 C14 H14 118.7 . . ?
C16 C15 C8 127.1(6) . . ?
C16 C15 H15 116.5 . . ?
C8 C15 H15 116.5 . . ?
C15 C16 C17 125.7(6) . . ?
C15 C16 H16 117.1 . . ?
C17 C16 H16 117.1 . . ?
C22 C17 C18 118.4(4) . . ?
C22 C17 C16 117.6(5) . . ?
C18 C17 C16 123.9(5) . . ?
C17 C18 C19 120.8(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 H18 119.6 . . ?
C20 C19 C18 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 N3 118.6(4) . . ?
C21 C20 N3 121.9(4) . . ?
C22 C21 C20 120.6(5) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C17 C22 C21 120.9(5) . . ?
C17 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
N3 C23 C24 125.4(4) . . ?
N3 C23 H23 117.3 . . ?
C24 C23 H23 117.3 . . ?
C23 C24 C25 119.6(4) . . ?
C23 C24 C28 122.5(4) . . ?
C25 C24 C28 118.0(3) . . ?
C26 C25 C24 121.5(4) . . ?
C26 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
C25 C26 C27 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C27 C26 H26 119.4 . . ?
N1 C27 C29 121.6(4) . . ?
N1 C27 C26 120.6(4) . . ?
C29 C27 C26 117.7(4) . . ?
O1 C28 C29 122.5(3) . . ?
O1 C28 C24 118.0(3) . . ?
C29 C28 C24 119.5(4) . . ?
C28 C29 C27 121.9(4) . . ?
C28 C29 H29 119.1 . . ?
C27 C29 H29 119.1 . . ?
N1 C32 C33 114.2(6) . . ?
N1 C32 H32A 108.7 . . ?
C33 C32 H32A 108.7 . . ?
N1 C32 H32B 108.7 . . ?
C33 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C35 121.1(12) . . ?
C36 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C37 C35 C34 118.8(15) . . ?
C37 C35 H35 120.6 . . ?
C34 C35 H35 120.6 . . ?
C34 C36 C38 121.8(9) . . ?
C34 C36 H36 119.1 . . ?
C38 C36 H36 119.1 . . ?
C35 C37 C39 123.4(14) . . ?
C35 C37 H37 118.3 . . ?
C39 C37 H37 118.3 . . ?
C36 C38 C40 123.9(7) . . ?
C36 C38 C39 117.5(10) . . ?
C40 C38 C39 118.6(10) . . ?
C41 C39 C38 118.9(11) . . ?
C41 C39 C37 123.7(10) . . ?
C38 C39 C37 117.2(11) . . ?
C42 C40 C38 120.1(7) . . ?
C42 C40 C48 116.1(7) . . ?
C38 C40 C48 123.5(7) . . ?
C39 C41 C43 122.9(10) . . ?
C39 C41 H41 118.5 . . ?
C43 C41 H41 118.5 . . ?
C40 C42 C43 121.1(10) . . ?
C40 C42 C44 121.4(8) . . ?
C43 C42 C44 117.5(10) . . ?
C41 C43 C45 120.9(11) . . ?
C41 C43 C42 118.3(12) . . ?
C45 C43 C42 120.7(14) . . ?
C46 C44 C42 122.0(12) . . ?
C46 C44 H44 119.0 . . ?
C42 C44 H44 119.0 . . ?
C43 C45 C47 117.2(14) . . ?
C43 C45 H45 121.4 . . ?
C47 C45 H45 121.4 . . ?
C47 C46 C44 119.9(16) . . ?
C47 C46 H46 120.1 . . ?
C44 C46 H46 120.1 . . ?
C46 C47 C45 122.4(15) . . ?
C46 C47 H47 118.8 . . ?
C45 C47 H47 118.8 . . ?
C49 C48 C40 125.1(7) . . ?
C49 C48 H48 117.5 . . ?
C40 C48 H48 117.5 . . ?
C48 C49 C50 128.3(7) . . ?
C48 C49 H49 115.9 . . ?
C50 C49 H49 115.9 . . ?
C52 C50 C51 116.7(4) . . ?
C52 C50 C49 120.3(5) . . ?
C51 C50 C49 122.9(5) . . ?
C53 C51 C50 121.4(5) . . ?
C53 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C50 C52 C54 122.6(5) . . ?
C50 C52 H52 118.7 . . ?
C54 C52 H52 118.7 . . ?
C55 C53 C51 120.0(4) . . ?
C55 C53 H53 120.0 . . ?
C51 C53 H53 120.0 . . ?
C52 C54 C55 119.9(5) . . ?
C52 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C53 C55 C54 119.4(4) . . ?
C53 C55 N4 118.3(4) . . ?
C54 C55 N4 122.3(4) . . ?
N4 C56 C57 123.4(4) . . ?
N4 C56 H56 118.3 . . ?
C57 C56 H56 118.3 . . ?
C56 C57 C58 120.1(4) . . ?
C56 C57 C60 122.5(4) . . ?
C58 C57 C60 117.4(4) . . ?
C59 C58 C57 122.2(4) . . ?
C59 C58 H58 118.9 . . ?
C57 C58 H58 118.9 . . ?
C58 C59 C62 120.7(4) . . ?
C58 C59 H59 119.7 . . ?
C62 C59 H59 119.7 . . ?
O2 C60 C61 122.3(3) . . ?
O2 C60 C57 118.3(3) . . ?
C61 C60 C57 119.5(4) . . ?
C60 C61 C62 121.7(4) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
N2 C62 C61 120.9(4) . . ?
N2 C62 C59 120.8(4) . . ?
C61 C62 C59 118.3(4) . . ?
N2 C63 C64 113.2(7) . . ?
N2 C63 H63A 108.9 . . ?
C64 C63 H63A 108.9 . . ?
N2 C63 H63B 108.9 . . ?
C64 C63 H63B 108.9 . . ?
H63A C63 H63B 107.8 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N2 C65 C66 113.3(4) . . ?
N2 C65 H65A 108.9 . . ?
C66 C65 H65A 108.9 . . ?
N2 C65 H65B 108.9 . . ?
C66 C65 H65B 108.9 . . ?
H65A C65 H65B 107.7 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C1C C1 N1 106.9(18) . . ?
C1C C1 H1A 110.3 . . ?
N1 C1 H1A 110.3 . . ?
C1C C1 H1B 110.3 . . ?
N1 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
C1 C1C H1CA 109.5 . . ?
C1 C1C H1CB 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
C1 C1C H1CC 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N1 C1D C1E 104(2) . . ?
N1 C1D H1DA 110.9 . . ?
C1E C1D H1DA 110.9 . . ?
N1 C1D H1DB 110.9 . . ?
C1E C1D H1DB 110.9 . . ?
H1DA C1D H1DB 108.9 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1H C2 C3 -0.4(10) . . . . ?
C1H C2 C3 C4 0.2(9) . . . . ?
C2 C3 C4 C7 -179.4(5) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C7 C4 C5 C6 179.1(5) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C7 C4 C5 C8 0.3(7) . . . . ?
C3 C4 C5 C8 -179.5(4) . . . . ?
C2 C1H C6 C5 0.1(10) . . . . ?
C8 C5 C6 C1H 179.3(5) . . . . ?
C4 C5 C6 C1H 0.5(8) . . . . ?
C3 C4 C7 C10 179.1(5) . . . . ?
C5 C4 C7 C10 -0.7(7) . . . . ?
C6 C5 C8 C9 -178.3(5) . . . . ?
C4 C5 C8 C9 0.5(7) . . . . ?
C6 C5 C8 C15 4.0(7) . . . . ?
C4 C5 C8 C15 -177.2(4) . . . . ?
C5 C8 C9 C14 -177.8(5) . . . . ?
C15 C8 C9 C14 -0.3(8) . . . . ?
C5 C8 C9 C10 -0.8(7) . . . . ?
C15 C8 C9 C10 176.7(5) . . . . ?
C4 C7 C10 C11 177.6(5) . . . . ?
C4 C7 C10 C9 0.4(8) . . . . ?
C14 C9 C10 C7 177.6(5) . . . . ?
C8 C9 C10 C7 0.4(7) . . . . ?
C14 C9 C10 C11 0.4(7) . . . . ?
C8 C9 C10 C11 -176.9(5) . . . . ?
C7 C10 C11 C12 -179.0(6) . . . . ?
C9 C10 C11 C12 -1.7(9) . . . . ?
C10 C11 C12 C13 1.6(10) . . . . ?
C11 C12 C13 C14 0.0(10) . . . . ?
C12 C13 C14 C9 -1.4(10) . . . . ?
C8 C9 C14 C13 178.2(5) . . . . ?
C10 C9 C14 C13 1.2(8) . . . . ?
C5 C8 C15 C16 -127.1(6) . . . . ?
C9 C8 C15 C16 55.3(8) . . . . ?
C8 C15 C16 C17 171.5(5) . . . . ?
C15 C16 C17 C22 -162.6(6) . . . . ?
C15 C16 C17 C18 14.4(9) . . . . ?
C22 C17 C18 C19 2.4(8) . . . . ?
C16 C17 C18 C19 -174.6(5) . . . . ?
C17 C18 C19 C20 2.2(7) . . . . ?
C18 C19 C20 C21 -6.0(7) . . . . ?
C18 C19 C20 N3 176.5(4) . . . . ?
C23 N3 C20 C19 -168.8(4) . . . . ?
C23 N3 C20 C21 13.8(7) . . . . ?
C19 C20 C21 C22 5.2(8) . . . . ?
N3 C20 C21 C22 -177.4(5) . . . . ?
C18 C17 C22 C21 -3.3(8) . . . . ?
C16 C17 C22 C21 173.9(5) . . . . ?
C20 C21 C22 C17 -0.4(9) . . . . ?
C20 N3 C23 C24 -177.1(4) . . . . ?
N3 C23 C24 C25 179.5(4) . . . . ?
N3 C23 C24 C28 -0.3(7) . . . . ?
C23 C24 C25 C26 -175.4(4) . . . . ?
C28 C24 C25 C26 4.4(7) . . . . ?
C24 C25 C26 C27 -2.3(8) . . . . ?
C32 N1 C27 C29 177.6(5) . . . . ?
C1D N1 C27 C29 25.6(14) . . . . ?
C1 N1 C27 C29 -16.3(10) . . . . ?
C32 N1 C27 C26 -2.6(8) . . . . ?
C1D N1 C27 C26 -154.6(12) . . . . ?
C1 N1 C27 C26 163.5(9) . . . . ?
C25 C26 C27 N1 179.2(5) . . . . ?
C25 C26 C27 C29 -1.0(7) . . . . ?
Cu1 O1 C28 C29 11.3(6) . . . . ?
Cu1 O1 C28 C24 -169.3(3) . . . . ?
C23 C24 C28 O1 -3.0(6) . . . . ?
C25 C24 C28 O1 177.3(4) . . . . ?
C23 C24 C28 C29 176.5(4) . . . . ?
C25 C24 C28 C29 -3.3(6) . . . . ?
O1 C28 C29 C27 179.6(4) . . . . ?
C24 C28 C29 C27 0.2(6) . . . . ?
N1 C27 C29 C28 -178.1(4) . . . . ?
C26 C27 C29 C28 2.0(7) . . . . ?
C27 N1 C32 C33 -85.9(8) . . . . ?
C1D N1 C32 C33 67.2(13) . . . . ?
C1 N1 C32 C33 107.5(10) . . . . ?
C36 C34 C35 C37 -3.3(18) . . . . ?
C35 C34 C36 C38 1.8(13) . . . . ?
C34 C35 C37 C39 3(2) . . . . ?
C34 C36 C38 C40 178.6(7) . . . . ?
C34 C36 C38 C39 -0.2(11) . . . . ?
C36 C38 C39 C41 174.9(7) . . . . ?
C40 C38 C39 C41 -3.9(9) . . . . ?
C36 C38 C39 C37 0.0(10) . . . . ?
C40 C38 C39 C37 -178.9(7) . . . . ?
C35 C37 C39 C41 -176.2(12) . . . . ?
C35 C37 C39 C38 -1.6(16) . . . . ?
C36 C38 C40 C42 -176.1(7) . . . . ?
C39 C38 C40 C42 2.7(9) . . . . ?
C36 C38 C40 C48 -2.7(10) . . . . ?
C39 C38 C40 C48 176.1(6) . . . . ?
C38 C39 C41 C43 2.4(13) . . . . ?
C37 C39 C41 C43 176.9(8) . . . . ?
C38 C40 C42 C43 0.2(10) . . . . ?
C48 C40 C42 C43 -173.6(6) . . . . ?
C38 C40 C42 C44 179.6(7) . . . . ?
C48 C40 C42 C44 5.7(10) . . . . ?
C39 C41 C43 C45 -179.5(7) . . . . ?
C39 C41 C43 C42 0.5(14) . . . . ?
C40 C42 C43 C41 -1.9(12) . . . . ?
C44 C42 C43 C41 178.7(8) . . . . ?
C40 C42 C43 C45 178.1(7) . . . . ?
C44 C42 C43 C45 -1.2(11) . . . . ?
C40 C42 C44 C46 -177.4(7) . . . . ?
C43 C42 C44 C46 2.0(12) . . . . ?
C41 C43 C45 C47 177.3(10) . . . . ?
C42 C43 C45 C47 -2.7(15) . . . . ?
C42 C44 C46 C47 1.7(15) . . . . ?
C44 C46 C47 C45 -6.1(19) . . . . ?
C43 C45 C47 C46 6.6(19) . . . . ?
C42 C40 C48 C49 -131.6(7) . . . . ?
C38 C40 C48 C49 54.8(9) . . . . ?
C40 C48 C49 C50 -178.6(5) . . . . ?
C48 C49 C50 C52 179.6(6) . . . . ?
C48 C49 C50 C51 -4.3(9) . . . . ?
C52 C50 C51 C53 -0.4(7) . . . . ?
C49 C50 C51 C53 -176.6(5) . . . . ?
C51 C50 C52 C54 1.5(8) . . . . ?
C49 C50 C52 C54 177.8(5) . . . . ?
C50 C51 C53 C55 -1.2(7) . . . . ?
C50 C52 C54 C55 -1.1(8) . . . . ?
C51 C53 C55 C54 1.6(7) . . . . ?
C51 C53 C55 N4 -179.7(4) . . . . ?
C52 C54 C55 C53 -0.5(7) . . . . ?
C52 C54 C55 N4 -179.1(4) . . . . ?
C56 N4 C55 C53 171.1(4) . . . . ?
C56 N4 C55 C54 -10.3(7) . . . . ?
C55 N4 C56 C57 -175.9(4) . . . . ?
N4 C56 C57 C58 176.4(4) . . . . ?
N4 C56 C57 C60 -1.7(7) . . . . ?
C56 C57 C58 C59 -174.3(4) . . . . ?
C60 C57 C58 C59 3.8(7) . . . . ?
C57 C58 C59 C62 0.2(7) . . . . ?
Cu1 O2 C60 C61 15.9(6) . . . . ?
Cu1 O2 C60 C57 -164.9(3) . . . . ?
C56 C57 C60 O2 -4.4(6) . . . . ?
C58 C57 C60 O2 177.5(4) . . . . ?
C56 C57 C60 C61 174.8(4) . . . . ?
C58 C57 C60 C61 -3.3(6) . . . . ?
O2 C60 C61 C62 178.0(4) . . . . ?
C57 C60 C61 C62 -1.2(6) . . . . ?
C65 N2 C62 C61 164.9(4) . . . . ?
C63 N2 C62 C61 -7.0(8) . . . . ?
C65 N2 C62 C59 -16.5(7) . . . . ?
C63 N2 C62 C59 171.7(5) . . . . ?
C60 C61 C62 N2 -176.1(4) . . . . ?
C60 C61 C62 C59 5.2(7) . . . . ?
C58 C59 C62 N2 176.5(4) . . . . ?
C58 C59 C62 C61 -4.7(7) . . . . ?
C62 N2 C63 C64 89.3(7) . . . . ?
C65 N2 C63 C64 -83.0(7) . . . . ?
C62 N2 C65 C66 99.3(6) . . . . ?
C63 N2 C65 C66 -88.4(7) . . . . ?
C27 N1 C1 C1C 93.2(10) . . . . ?
C32 N1 C1 C1C -99.8(10) . . . . ?
C27 N1 C1D C1E -102.4(13) . . . . ?
C32 N1 C1D C1E 103.0(14) . . . . ?

_refine_diff_density_max         0.793
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.085

_shelxl_version_number           2014/6



