# 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_4octc
_database_code_depnum_ccdc_archive 'CCDC 1835245'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C64 H92 Cu2 N2 O6'
_chemical_formula_sum            'C64 H96 Cu2 N2 O6'
_chemical_formula_weight         1116.50
_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'
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'

_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      orthorhombic
_space_group_IT_number           54
_space_group_name_H-M_alt        'P c c a'
_space_group_name_Hall           '-P 2a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z+1/2'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, y, z-1/2'
'x, -y, z-1/2'

_cell_length_a                   28.982(6)
_cell_length_b                   10.862(2)
_cell_length_c                   19.143(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6026(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4004
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.13
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.8635
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1234
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            32905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.241
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4004
_reflns_number_total             6165
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'Bruker SAINT PLUS'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.602
_refine_diff_density_rms         0.128
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6165
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0663
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1017P)²+3.7134P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1959
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: O3A(0.6) O3B(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C18(H18A,H18B)
3.b Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
3.c Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C26(H26), C32(H32)
;
_atom_sites_solution_hydrogens   geom
_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
Cu Cu 0.26323(2) 0.37933(4) 0.88795(3) 0.02623(19) Uani 1 1 d . . . . .
O1 O 0.32019(9) 0.3252(3) 0.85618(15) 0.0323(7) Uani 1 1 d . . . . .
O2 O 0.21048(8) 0.4630(2) 0.92875(13) 0.0228(6) Uani 1 1 d . . . . .
N1 N 0.22403(11) 0.2884(3) 0.81551(16) 0.0240(7) Uani 1 1 d . . . . .
C1 C 0.32939(13) 0.2467(4) 0.8048(2) 0.0263(9) Uani 1 1 d . . . . .
C2 C 0.37358(13) 0.1883(4) 0.8009(2) 0.0280(9) Uani 1 1 d . . . . .
C3 C 0.41150(14) 0.2171(4) 0.8538(2) 0.0365(10) Uani 1 1 d . . . . .
C4 C 0.42230(16) 0.3534(5) 0.8543(3) 0.0501(13) Uani 1 1 d . . . . .
H4A H 0.4467 0.3699 0.8886 0.075 Uiso 1 1 calc R . . . .
H4B H 0.4327 0.3788 0.8078 0.075 Uiso 1 1 calc R . . . .
H4C H 0.3945 0.3996 0.8670 0.075 Uiso 1 1 calc R . . . .
C5 C 0.39517(17) 0.1742(6) 0.9275(2) 0.0560(15) Uani 1 1 d . . . . .
H5A H 0.3883 0.0859 0.9263 0.084 Uiso 1 1 calc R . . . .
H5B H 0.4196 0.1900 0.9617 0.084 Uiso 1 1 calc R . . . .
H5C H 0.3673 0.2197 0.9407 0.084 Uiso 1 1 calc R . . . .
C6 C 0.45705(15) 0.1492(5) 0.8376(3) 0.0462(13) Uani 1 1 d . . . . .
H6A H 0.4515 0.0602 0.8368 0.069 Uiso 1 1 calc R . . . .
H6B H 0.4687 0.1758 0.7920 0.069 Uiso 1 1 calc R . . . .
H6C H 0.4799 0.1685 0.8738 0.069 Uiso 1 1 calc R . . . .
C7 C 0.38123(13) 0.1086(4) 0.7457(2) 0.0273(9) Uani 1 1 d . . . . .
H7 H 0.4109 0.0718 0.7422 0.033 Uiso 1 1 calc R . . . .
C8 C 0.34852(14) 0.0781(4) 0.6946(2) 0.0296(9) Uani 1 1 d . . . . .
C9 C 0.36149(14) -0.0063(4) 0.6341(2) 0.0336(10) Uani 1 1 d . . . . .
C10 C 0.38134(16) -0.1277(4) 0.6618(3) 0.0426(11) Uani 1 1 d . . . . .
H10A H 0.3895 -0.1811 0.6225 0.064 Uiso 1 1 calc R . . . .
H10B H 0.4089 -0.1107 0.6898 0.064 Uiso 1 1 calc R . . . .
H10C H 0.3582 -0.1688 0.6910 0.064 Uiso 1 1 calc R . . . .
C11 C 0.39845(16) 0.0569(5) 0.5889(3) 0.0465(13) Uani 1 1 d . . . . .
H11A H 0.4069 0.0029 0.5500 0.070 Uiso 1 1 calc R . . . .
H11B H 0.3862 0.1346 0.5706 0.070 Uiso 1 1 calc R . . . .
H11C H 0.4258 0.0736 0.6174 0.070 Uiso 1 1 calc R . . . .
C12 C 0.32040(15) -0.0380(5) 0.5876(3) 0.0434(12) Uani 1 1 d . . . . .
H12A H 0.3305 -0.0923 0.5497 0.065 Uiso 1 1 calc R . . . .
H12B H 0.2968 -0.0799 0.6155 0.065 Uiso 1 1 calc R . . . .
H12C H 0.3075 0.0377 0.5679 0.065 Uiso 1 1 calc R . . . .
C13 C 0.30606(14) 0.1361(4) 0.7003(2) 0.0299(9) Uani 1 1 d . . . . .
H13 H 0.2826 0.1176 0.6673 0.036 Uiso 1 1 calc R . . . .
C14 C 0.29694(13) 0.2201(4) 0.7530(2) 0.0279(9) Uani 1 1 d . . . . .
C15 C 0.25205(14) 0.2906(4) 0.7500(2) 0.0293(9) Uani 1 1 d . . . . .
H15A H 0.2590 0.3774 0.7383 0.035 Uiso 1 1 calc R . . . .
H15B H 0.2331 0.2565 0.7116 0.035 Uiso 1 1 calc R . . . .
C16 C 0.21243(15) 0.1582(4) 0.8332(2) 0.0347(10) Uani 1 1 d . . . . .
H16A H 0.2378 0.1046 0.8168 0.042 Uiso 1 1 calc R . . . .
H16B H 0.1842 0.1346 0.8073 0.042 Uiso 1 1 calc R . . . .
C17 C 0.20459(18) 0.1338(5) 0.9103(3) 0.0496(13) Uani 1 1 d . . . . .
C18 C 0.18191(13) 0.3654(4) 0.8027(2) 0.0275(9) Uani 1 1 d . . . . .
H18A H 0.1916 0.4502 0.7906 0.033 Uiso 1 1 calc R . . . .
H18B H 0.1649 0.3315 0.7622 0.033 Uiso 1 1 calc R . . . .
C19 C 0.15054(13) 0.3700(4) 0.8641(2) 0.0246(8) Uani 1 1 d . . . . .
C20 C 0.16674(13) 0.4191(4) 0.9266(2) 0.0250(9) Uani 1 1 d . . . . .
C21 C 0.13838(13) 0.4164(4) 0.9866(2) 0.0257(9) Uani 1 1 d . . . . .
C22 C 0.15607(13) 0.4616(4) 1.0578(2) 0.0286(9) Uani 1 1 d . . . . .
C23 C 0.19952(14) 0.3893(4) 1.0781(2) 0.0328(10) Uani 1 1 d . . . . .
H23A H 0.1923 0.3012 1.0799 0.049 Uiso 1 1 calc R . . . .
H23B H 0.2237 0.4037 1.0433 0.049 Uiso 1 1 calc R . . . .
H23C H 0.2103 0.4167 1.1241 0.049 Uiso 1 1 calc R . . . .
C24 C 0.16671(15) 0.5995(4) 1.0547(2) 0.0337(10) Uani 1 1 d . . . . .
H24A H 0.1387 0.6447 1.0417 0.050 Uiso 1 1 calc R . . . .
H24B H 0.1774 0.6275 1.1006 0.050 Uiso 1 1 calc R . . . .
H24C H 0.1908 0.6146 1.0198 0.050 Uiso 1 1 calc R . . . .
C25 C 0.12119(15) 0.4404(5) 1.1175(2) 0.0380(11) Uani 1 1 d . . . . .
H25A H 0.1138 0.3525 1.1206 0.057 Uiso 1 1 calc R . . . .
H25B H 0.1347 0.4680 1.1618 0.057 Uiso 1 1 calc R . . . .
H25C H 0.0930 0.4872 1.1081 0.057 Uiso 1 1 calc R . . . .
C26 C 0.09428(13) 0.3690(4) 0.9791(2) 0.0295(9) Uani 1 1 d . . . . .
H26 H 0.0749 0.3679 1.0191 0.035 Uiso 1 1 calc R . . . .
C27 C 0.07634(14) 0.3226(4) 0.9163(2) 0.0295(9) Uani 1 1 d . . . . .
C28 C 0.02709(14) 0.2707(4) 0.9116(2) 0.0361(10) Uani 1 1 d . . . . .
C29 C 0.01412(19) 0.2303(7) 0.8391(3) 0.0721(19) Uani 1 1 d . . . . .
H29A H 0.0367 0.1702 0.8221 0.108 Uiso 1 1 calc R . . . .
H29B H -0.0166 0.1925 0.8400 0.108 Uiso 1 1 calc R . . . .
H29C H 0.0138 0.3019 0.8079 0.108 Uiso 1 1 calc R . . . .
C30 C 0.02215(18) 0.1559(5) 0.9601(3) 0.0576(15) Uani 1 1 d . . . . .
H30A H 0.0303 0.1787 1.0080 0.086 Uiso 1 1 calc R . . . .
H30B H -0.0098 0.1265 0.9589 0.086 Uiso 1 1 calc R . . . .
H30C H 0.0428 0.0906 0.9438 0.086 Uiso 1 1 calc R . . . .
C31 C -0.00723(18) 0.3649(6) 0.9407(4) 0.082(2) Uani 1 1 d . . . . .
H31A H 0.0022 0.3892 0.9878 0.123 Uiso 1 1 calc R . . . .
H31B H -0.0078 0.4375 0.9103 0.123 Uiso 1 1 calc R . . . .
H31C H -0.0381 0.3281 0.9424 0.123 Uiso 1 1 calc R . . . .
C32 C 0.10564(13) 0.3232(4) 0.8592(2) 0.0268(9) Uani 1 1 d . . . . .
H32 H 0.0951 0.2913 0.8158 0.032 Uiso 1 1 calc R . . . .
O3A O 0.2469(2) 0.1883(5) 0.9501(3) 0.0420(13) Uani 0.6 1 d . . P A 1
O3B O 0.1952(2) -0.0028(6) 0.9055(4) 0.0332(17) Uani 0.4 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
Cu Cu 2.7313(11) 2_565 ?
Cu O1 1.855(3) . ?
Cu O2 1.942(2) . ?
Cu O2 2.031(3) 2_565 ?
Cu N1 2.047(3) . ?
Cu O3A 2.438(5) . ?
O1 C1 1.329(5) . ?
O2 Cu 2.031(3) 2_565 ?
O2 C20 1.355(4) . ?
N1 C15 1.494(5) . ?
N1 C16 1.492(5) . ?
N1 C18 1.500(5) . ?
C1 C2 1.431(5) . ?
C1 C14 1.397(6) . ?
C2 C3 1.527(6) . ?
C2 C7 1.383(5) . ?
C3 C4 1.513(7) . ?
C3 C5 1.559(7) . ?
C3 C6 1.544(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.403(6) . ?
C8 C9 1.524(6) . ?
C8 C13 1.387(6) . ?
C9 C10 1.533(6) . ?
C9 C11 1.538(6) . ?
C9 C12 1.526(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.385(6) . ?
C14 C15 1.510(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.517(7) . ?
C17 O3A 1.560(8) . ?
C17 O3B 1.511(8) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.488(5) . ?
C19 C20 1.390(5) . ?
C19 C32 1.400(5) . ?
C20 C21 1.414(5) . ?
C21 C22 1.536(5) . ?
C21 C26 1.385(6) . ?
C22 C23 1.534(5) . ?
C22 C24 1.530(6) . ?
C22 C25 1.544(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.404(6) . ?
C27 C28 1.537(6) . ?
C27 C32 1.385(6) . ?
C28 C29 1.504(7) . ?
C28 C30 1.560(7) . ?
C28 C31 1.531(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?

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 Cu Cu 123.65(10) . 2_565 ?
O1 Cu O2 168.68(12) . . ?
O1 Cu O2 93.41(11) . 2_565 ?
O1 Cu N1 96.83(12) . . ?
O1 Cu O3A 93.61(17) . . ?
O2 Cu Cu 47.93(8) . 2_565 ?
O2 Cu Cu 45.24(7) 2_565 2_565 ?
O2 Cu O2 75.29(12) . 2_565 ?
O2 Cu N1 151.15(12) 2_565 . ?
O2 Cu N1 93.52(12) . . ?
O2 Cu O3A 92.82(16) . . ?
O2 Cu O3A 127.08(14) 2_565 . ?
N1 Cu Cu 107.90(9) . 2_565 ?
N1 Cu O3A 79.17(15) . . ?
O3A Cu Cu 139.67(13) . 2_565 ?
C1 O1 Cu 128.6(3) . . ?
Cu O2 Cu 86.83(10) . 2_565 ?
C20 O2 Cu 129.5(2) . 2_565 ?
C20 O2 Cu 124.0(2) . . ?
C15 N1 Cu 105.0(2) . . ?
C15 N1 C18 107.2(3) . . ?
C16 N1 Cu 115.4(2) . . ?
C16 N1 C15 109.2(3) . . ?
C16 N1 C18 112.5(3) . . ?
C18 N1 Cu 107.1(2) . . ?
O1 C1 C2 120.1(4) . . ?
O1 C1 C14 121.5(3) . . ?
C14 C1 C2 118.3(4) . . ?
C1 C2 C3 121.3(4) . . ?
C7 C2 C1 117.4(4) . . ?
C7 C2 C3 121.3(4) . . ?
C2 C3 C5 108.7(4) . . ?
C2 C3 C6 112.6(4) . . ?
C4 C3 C2 110.8(4) . . ?
C4 C3 C5 110.4(4) . . ?
C4 C3 C6 107.0(4) . . ?
C6 C3 C5 107.4(4) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 117.5 . . ?
C2 C7 C8 124.9(4) . . ?
C8 C7 H7 117.5 . . ?
C7 C8 C9 120.4(4) . . ?
C13 C8 C7 115.9(4) . . ?
C13 C8 C9 123.6(4) . . ?
C8 C9 C10 110.3(4) . . ?
C8 C9 C11 109.3(4) . . ?
C8 C9 C12 112.7(3) . . ?
C10 C9 C11 108.5(4) . . ?
C12 C9 C10 107.5(4) . . ?
C12 C9 C11 108.5(4) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13 119.1 . . ?
C14 C13 C8 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C1 C14 C15 120.1(4) . . ?
C13 C14 C1 121.6(4) . . ?
C13 C14 C15 118.1(4) . . ?
N1 C15 C14 115.4(3) . . ?
N1 C15 H15A 108.4 . . ?
N1 C15 H15B 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
N1 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
N1 C16 C17 114.9(4) . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 O3A 106.9(4) . . ?
O3B C17 C16 98.0(5) . . ?
N1 C18 H18A 109.1 . . ?
N1 C18 H18B 109.1 . . ?
H18A C18 H18B 107.8 . . ?
C19 C18 N1 112.7(3) . . ?
C19 C18 H18A 109.1 . . ?
C19 C18 H18B 109.1 . . ?
C20 C19 C18 119.1(4) . . ?
C20 C19 C32 120.8(4) . . ?
C32 C19 C18 120.1(4) . . ?
O2 C20 C19 118.5(3) . . ?
O2 C20 C21 121.8(3) . . ?
C19 C20 C21 119.6(4) . . ?
C20 C21 C22 121.3(3) . . ?
C26 C21 C20 117.4(4) . . ?
C26 C21 C22 121.3(3) . . ?
C21 C22 C25 113.0(3) . . ?
C23 C22 C21 109.6(3) . . ?
C23 C22 C25 105.8(3) . . ?
C24 C22 C21 110.3(3) . . ?
C24 C22 C23 110.2(3) . . ?
C24 C22 C25 107.9(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C21 C26 H26 117.8 . . ?
C21 C26 C27 124.4(4) . . ?
C27 C26 H26 117.8 . . ?
C26 C27 C28 121.7(4) . . ?
C32 C27 C26 116.6(4) . . ?
C32 C27 C28 121.7(4) . . ?
C27 C28 C30 110.1(4) . . ?
C29 C28 C27 113.1(4) . . ?
C29 C28 C30 107.0(5) . . ?
C29 C28 C31 111.6(5) . . ?
C31 C28 C27 109.7(4) . . ?
C31 C28 C30 105.0(4) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C32 H32 119.4 . . ?
C27 C32 C19 121.2(4) . . ?
C27 C32 H32 119.4 . . ?
C17 O3A Cu 103.7(3) . . ?

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
Cu Cu O1 C1 -120.1(3) 2_565 . . . ?
Cu O1 C1 C2 -161.4(3) . . . . ?
Cu O1 C1 C14 19.4(6) . . . . ?
Cu O2 C20 C19 -43.7(5) . . . . ?
Cu O2 C20 C19 74.3(4) 2_565 . . . ?
Cu O2 C20 C21 133.0(3) . . . . ?
Cu O2 C20 C21 -109.1(4) 2_565 . . . ?
Cu N1 C15 C14 64.9(4) . . . . ?
Cu N1 C16 C17 35.0(4) . . . . ?
Cu N1 C18 C19 -68.3(4) . . . . ?
O1 C1 C2 C3 -1.9(6) . . . . ?
O1 C1 C2 C7 -179.2(4) . . . . ?
O1 C1 C14 C13 -178.4(4) . . . . ?
O1 C1 C14 C15 6.4(6) . . . . ?
O2 Cu O1 C1 -156.2(3) 2_565 . . . ?
O2 Cu O1 C1 -159.3(5) . . . . ?
O2 C20 C21 C22 -0.8(6) . . . . ?
O2 C20 C21 C26 -179.6(3) . . . . ?
N1 Cu O1 C1 -3.3(3) . . . . ?
N1 C16 C17 O3A -50.9(5) . . . . ?
N1 C16 C17 O3B -178.9(4) . . . . ?
N1 C18 C19 C20 61.1(5) . . . . ?
N1 C18 C19 C32 -117.7(4) . . . . ?
C1 C2 C3 C4 -57.2(5) . . . . ?
C1 C2 C3 C5 64.3(5) . . . . ?
C1 C2 C3 C6 -177.0(4) . . . . ?
C1 C2 C7 C8 -2.0(6) . . . . ?
C1 C14 C15 N1 -55.6(5) . . . . ?
C2 C1 C14 C13 2.4(6) . . . . ?
C2 C1 C14 C15 -172.8(4) . . . . ?
C2 C7 C8 C9 177.2(4) . . . . ?
C2 C7 C8 C13 1.6(6) . . . . ?
C3 C2 C7 C8 -179.4(4) . . . . ?
C7 C2 C3 C4 120.0(4) . . . . ?
C7 C2 C3 C5 -118.5(4) . . . . ?
C7 C2 C3 C6 0.3(6) . . . . ?
C7 C8 C9 C10 54.7(5) . . . . ?
C7 C8 C9 C11 -64.5(5) . . . . ?
C7 C8 C9 C12 174.8(4) . . . . ?
C7 C8 C13 C14 0.8(6) . . . . ?
C8 C13 C14 C1 -2.9(6) . . . . ?
C8 C13 C14 C15 172.4(4) . . . . ?
C9 C8 C13 C14 -174.5(4) . . . . ?
C13 C8 C9 C10 -130.1(4) . . . . ?
C13 C8 C9 C11 110.7(5) . . . . ?
C13 C8 C9 C12 -10.0(6) . . . . ?
C13 C14 C15 N1 129.0(4) . . . . ?
C14 C1 C2 C3 177.3(4) . . . . ?
C14 C1 C2 C7 -0.1(6) . . . . ?
C15 N1 C16 C17 152.9(4) . . . . ?
C15 N1 C18 C19 179.5(3) . . . . ?
C16 N1 C15 C14 -59.3(4) . . . . ?
C16 N1 C18 C19 59.4(4) . . . . ?
C16 C17 O3A Cu 39.1(4) . . . . ?
C18 N1 C15 C14 178.5(3) . . . . ?
C18 N1 C16 C17 -88.2(4) . . . . ?
C18 C19 C20 O2 1.0(5) . . . . ?
C18 C19 C20 C21 -175.7(3) . . . . ?
C18 C19 C32 C27 177.8(4) . . . . ?
C19 C20 C21 C22 175.8(4) . . . . ?
C19 C20 C21 C26 -3.0(6) . . . . ?
C20 C19 C32 C27 -1.0(6) . . . . ?
C20 C21 C22 C23 -57.4(5) . . . . ?
C20 C21 C22 C24 64.1(5) . . . . ?
C20 C21 C22 C25 -175.1(4) . . . . ?
C20 C21 C26 C27 0.8(6) . . . . ?
C21 C26 C27 C28 179.7(4) . . . . ?
C21 C26 C27 C32 1.2(6) . . . . ?
C22 C21 C26 C27 -178.0(4) . . . . ?
C26 C21 C22 C23 121.4(4) . . . . ?
C26 C21 C22 C24 -117.1(4) . . . . ?
C26 C21 C22 C25 3.7(6) . . . . ?
C26 C27 C28 C29 177.8(5) . . . . ?
C26 C27 C28 C30 -62.5(5) . . . . ?
C26 C27 C28 C31 52.5(6) . . . . ?
C26 C27 C32 C19 -1.1(6) . . . . ?
C28 C27 C32 C19 -179.6(4) . . . . ?
C32 C19 C20 O2 179.8(3) . . . . ?
C32 C19 C20 C21 3.1(6) . . . . ?
C32 C27 C28 C29 -3.8(6) . . . . ?
C32 C27 C28 C30 115.9(5) . . . . ?
C32 C27 C28 C31 -129.1(5) . . . . ?
O3A Cu O1 C1 76.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4octem
_database_code_depnum_ccdc_archive 'CCDC 1835246'
_audit_update_record             
;
2018-04-06 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_audit_creation_date             2018-04-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H102 Cu2 N2 O8'
_chemical_formula_sum            'C68 H102 Cu2 N2 O8'
_chemical_formula_weight         1202.59
_chemical_absolute_configuration unk
_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'
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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.2578(17)
_cell_length_b                   15.878(2)
_cell_length_c                   37.239(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6656.6(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10548
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.31
_cell_measurement_theta_min      1.9
_shelx_estimated_absorpt_T_max   0.934
_shelx_estimated_absorpt_T_min   0.871
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9341
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   0.934
_exptl_transmission_factor_min   0.871
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.1025
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38265
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focused sealed tube'
_reflns_Friedel_coverage         0.798
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                10548
_reflns_number_total             13475
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v6.45A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART APEX'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.591
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 
;
 Flack x determined using 3688 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         13475
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0549
_refine_ls_restrained_S_all      0.993
_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)+(0.0529P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C31(H31), C65(H65)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C49(H49A,H49B), C50(H50A,H50B)
2.c Me refined with riding coordinates:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C46(H46A,H46B,H46C), C55(H55A,H55B,H55C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C),
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C)
2.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C13(H13), C18(H18), C24(H24), C41(H41), C47(H47), C52(H52), C58(H58)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.35673(6) -0.14215(4) -0.87664(2) 0.02336(16) Uani 1 1 d . . . . .
Cu2 Cu -0.13105(6) -0.08537(4) -0.88846(2) 0.02274(17) Uani 1 1 d . . . . .
O1 O -0.3938(3) -0.2316(2) -0.84601(10) 0.0275(9) Uani 1 1 d . . . . .
O2 O -0.2895(3) -0.0605(2) -0.91011(9) 0.0234(9) Uani 1 1 d . . . . .
O3 O -0.0821(3) 0.0265(2) -0.88694(9) 0.0285(9) Uani 1 1 d . . . . .
O4 O -0.2065(3) -0.1953(2) -0.89468(9) 0.0224(8) Uani 1 1 d . . . . .
O5 O -0.5299(3) -0.1252(2) -0.90930(10) 0.0288(9) Uani 1 1 d . . . . .
O6 O -0.6806(4) -0.0329(3) -0.90820(10) 0.0351(10) Uani 1 1 d . . . . .
O7 O 0.0330(3) -0.1523(2) -0.91625(9) 0.0281(9) Uani 1 1 d . . . . .
O8 O 0.1769(4) -0.2362(2) -0.89464(10) 0.0341(10) Uani 1 1 d . . . . .
N1 N -0.4416(4) -0.0517(3) -0.84608(11) 0.0224(10) Uani 1 1 d . . . . .
N2 N -0.0332(4) -0.1200(3) -0.84468(11) 0.0215(10) Uani 1 1 d . . . . .
C1 C -0.4650(5) -0.2314(4) -0.81755(14) 0.0258(13) Uani 1 1 d . . . . .
C2 C -0.5230(5) -0.3063(3) -0.80621(14) 0.0253(13) Uani 1 1 d . . . . .
C3 C -0.5121(5) -0.3872(4) -0.82849(15) 0.0292(14) Uani 1 1 d . . . . .
C4 C -0.3823(5) -0.4142(4) -0.83416(15) 0.0344(14) Uani 1 1 d . . . . .
H4A H -0.3801 -0.4660 -0.8485 0.052 Uiso 1 1 calc R . . . .
H4B H -0.3393 -0.3696 -0.8468 0.052 Uiso 1 1 calc R . . . .
H4C H -0.3448 -0.4244 -0.8108 0.052 Uiso 1 1 calc R . . . .
C5 C -0.5736(6) -0.3716(4) -0.86515(14) 0.0348(15) Uani 1 1 d . . . . .
H5A H -0.5679 -0.4225 -0.8799 0.052 Uiso 1 1 calc R . . . .
H5B H -0.6574 -0.3577 -0.8612 0.052 Uiso 1 1 calc R . . . .
H5C H -0.5345 -0.3247 -0.8775 0.052 Uiso 1 1 calc R . . . .
C6 C -0.5770(6) -0.4630(4) -0.81086(17) 0.0396(16) Uani 1 1 d . . . . .
H6A H -0.5675 -0.5130 -0.8260 0.059 Uiso 1 1 calc R . . . .
H6B H -0.5428 -0.4739 -0.7871 0.059 Uiso 1 1 calc R . . . .
H6C H -0.6616 -0.4498 -0.8083 0.059 Uiso 1 1 calc R . . . .
C7 C -0.5957(5) -0.3030(4) -0.77570(15) 0.0288(13) Uani 1 1 d . . . . .
H7 H -0.6334 -0.3535 -0.7682 0.035 Uiso 1 1 calc R . . . .
C8 C -0.6161(5) -0.2306(4) -0.75583(14) 0.0291(13) Uani 1 1 d . . . . .
C9 C -0.6990(6) -0.2291(4) -0.72302(15) 0.0342(15) Uani 1 1 d . . . . .
C10 C -0.6291(8) -0.2111(6) -0.68899(16) 0.067(2) Uani 1 1 d . . . . .
H10A H -0.5853 -0.1581 -0.6918 0.101 Uiso 1 1 calc R . . . .
H10B H -0.6839 -0.2064 -0.6686 0.101 Uiso 1 1 calc R . . . .
H10C H -0.5729 -0.2571 -0.6846 0.101 Uiso 1 1 calc R . . . .
C11 C -0.7936(6) -0.1603(5) -0.72728(18) 0.053(2) Uani 1 1 d . . . . .
H11A H -0.8399 -0.1708 -0.7491 0.080 Uiso 1 1 calc R . . . .
H11B H -0.8466 -0.1610 -0.7064 0.080 Uiso 1 1 calc R . . . .
H11C H -0.7548 -0.1052 -0.7290 0.080 Uiso 1 1 calc R . . . .
C12 C -0.7676(7) -0.3121(5) -0.7187(2) 0.059(2) Uani 1 1 d . . . . .
H12A H -0.8127 -0.3236 -0.7406 0.089 Uiso 1 1 calc R . . . .
H12B H -0.7115 -0.3581 -0.7143 0.089 Uiso 1 1 calc R . . . .
H12C H -0.8224 -0.3074 -0.6983 0.089 Uiso 1 1 calc R . . . .
C13 C -0.5579(5) -0.1578(4) -0.76740(14) 0.0278(13) Uani 1 1 d . . . . .
H13 H -0.5697 -0.1068 -0.7545 0.033 Uiso 1 1 calc R . . . .
C14 C -0.4836(5) -0.1576(3) -0.79701(14) 0.0243(12) Uani 1 1 d . . . . .
C15 C -0.4224(5) -0.0770(3) -0.80765(13) 0.0259(12) Uani 1 1 d . . . . .
H15A H -0.4512 -0.0311 -0.7919 0.031 Uiso 1 1 calc R . . . .
H15B H -0.3361 -0.0834 -0.8034 0.031 Uiso 1 1 calc R . . . .
C16 C -0.3813(5) 0.0303(3) -0.85244(13) 0.0248(12) Uani 1 1 d . . . . .
H16A H -0.2965 0.0245 -0.8459 0.030 Uiso 1 1 calc R . . . .
H16B H -0.4166 0.0730 -0.8363 0.030 Uiso 1 1 calc R . . . .
C17 C -0.3894(5) 0.0620(3) -0.89040(14) 0.0237(12) Uani 1 1 d . . . . .
C18 C -0.4391(5) 0.1419(4) -0.89742(14) 0.0270(13) Uani 1 1 d . . . . .
H18 H -0.4706 0.1743 -0.8782 0.032 Uiso 1 1 calc R . . . .
C19 C -0.4426(5) 0.1736(4) -0.93197(15) 0.0298(14) Uani 1 1 d . . . . .
C20 C -0.4910(6) 0.2606(4) -0.94070(16) 0.0363(15) Uani 1 1 d . . . . .
C21 C -0.5889(6) 0.2533(4) -0.96954(16) 0.0446(17) Uani 1 1 d . . . . .
H21A H -0.6199 0.3094 -0.9751 0.067 Uiso 1 1 calc R . . . .
H21B H -0.5555 0.2281 -0.9913 0.067 Uiso 1 1 calc R . . . .
H21C H -0.6534 0.2177 -0.9605 0.067 Uiso 1 1 calc R . . . .
C22 C -0.5446(7) 0.3048(4) -0.90774(17) 0.0470(18) Uani 1 1 d . . . . .
H22A H -0.5745 0.3604 -0.9147 0.070 Uiso 1 1 calc R . . . .
H22B H -0.6102 0.2708 -0.8982 0.070 Uiso 1 1 calc R . . . .
H22C H -0.4834 0.3113 -0.8892 0.070 Uiso 1 1 calc R . . . .
C23 C -0.3904(7) 0.3162(4) -0.95557(19) 0.0505(19) Uani 1 1 d . . . . .
H23A H -0.4216 0.3723 -0.9612 0.076 Uiso 1 1 calc R . . . .
H23B H -0.3273 0.3212 -0.9376 0.076 Uiso 1 1 calc R . . . .
H23C H -0.3581 0.2905 -0.9774 0.076 Uiso 1 1 calc R . . . .
C24 C -0.3963(5) 0.1233(3) -0.95927(14) 0.0275(13) Uani 1 1 d . . . . .
H24 H -0.3986 0.1447 -0.9831 0.033 Uiso 1 1 calc R . . . .
C25 C -0.3467(5) 0.0433(3) -0.95399(13) 0.0239(12) Uani 1 1 d . . . . .
C26 C -0.3003(5) -0.0095(4) -0.98565(14) 0.0295(14) Uani 1 1 d . . . . .
C27 C -0.3253(6) 0.0329(4) -1.02223(14) 0.0356(15) Uani 1 1 d . . . . .
H27A H -0.2867 0.0882 -1.0230 0.053 Uiso 1 1 calc R . . . .
H27B H -0.2939 -0.0025 -1.0416 0.053 Uiso 1 1 calc R . . . .
H27C H -0.4112 0.0398 -1.0254 0.053 Uiso 1 1 calc R . . . .
C28 C -0.1650(5) -0.0210(4) -0.98289(15) 0.0333(14) Uani 1 1 d . . . . .
H28A H -0.1265 0.0344 -0.9825 0.050 Uiso 1 1 calc R . . . .
H28B H -0.1458 -0.0515 -0.9608 0.050 Uiso 1 1 calc R . . . .
H28C H -0.1365 -0.0531 -1.0036 0.050 Uiso 1 1 calc R . . . .
C29 C -0.3622(6) -0.0945(3) -0.98630(14) 0.0327(13) Uani 1 1 d . . . . .
H29A H -0.4483 -0.0860 -0.9881 0.049 Uiso 1 1 calc R . . . .
H29B H -0.3346 -0.1269 -1.0071 0.049 Uiso 1 1 calc R . . . .
H29C H -0.3439 -0.1253 -0.9642 0.049 Uiso 1 1 calc R . . . .
C30 C -0.3398(5) 0.0141(3) -0.91789(13) 0.0240(13) Uani 1 1 d . . . . .
C31 C -0.5718(5) -0.0510(4) -0.85455(15) 0.0265(13) Uani 1 1 d . . . . .
H31 H -0.6063 -0.0994 -0.8409 0.032 Uiso 1 1 calc R . . . .
C32 C -0.6381(6) 0.0269(3) -0.84127(14) 0.0306(13) Uani 1 1 d . . . . .
H32A H -0.7221 0.0225 -0.8478 0.046 Uiso 1 1 calc R . . . .
H32B H -0.6308 0.0309 -0.8151 0.046 Uiso 1 1 calc R . . . .
H32C H -0.6038 0.0773 -0.8524 0.046 Uiso 1 1 calc R . . . .
C33 C -0.5886(5) -0.0727(3) -0.89353(15) 0.0233(12) Uani 1 1 d . . . . .
C34 C -0.7015(6) -0.0504(4) -0.94614(15) 0.0395(16) Uani 1 1 d . . . . .
H34A H -0.7707 -0.0184 -0.9544 0.059 Uiso 1 1 calc R . . . .
H34B H -0.6315 -0.0339 -0.9601 0.059 Uiso 1 1 calc R . . . .
H34C H -0.7164 -0.1108 -0.9494 0.059 Uiso 1 1 calc R . . . .
C35 C -0.0123(5) 0.0658(3) -0.86355(14) 0.0246(13) Uani 1 1 d . . . . .
C36 C 0.0401(5) 0.1444(3) -0.87301(14) 0.0241(12) Uani 1 1 d . . . . .
C37 C 0.0229(5) 0.1811(4) -0.91103(15) 0.0280(13) Uani 1 1 d . . . . .
C38 C 0.0725(6) 0.1196(4) -0.93853(14) 0.0347(15) Uani 1 1 d . . . . .
H38A H 0.0321 0.0652 -0.9361 0.052 Uiso 1 1 calc R . . . .
H38B H 0.0594 0.1419 -0.9628 0.052 Uiso 1 1 calc R . . . .
H38C H 0.1578 0.1122 -0.9345 0.052 Uiso 1 1 calc R . . . .
C39 C 0.0887(6) 0.2652(4) -0.91588(15) 0.0359(15) Uani 1 1 d . . . . .
H39A H 0.0585 0.3063 -0.8985 0.054 Uiso 1 1 calc R . . . .
H39B H 0.1739 0.2567 -0.9120 0.054 Uiso 1 1 calc R . . . .
H39C H 0.0754 0.2864 -0.9403 0.054 Uiso 1 1 calc R . . . .
C40 C -0.1102(5) 0.1984(4) -0.91764(16) 0.0345(15) Uani 1 1 d . . . . .
H40A H -0.1397 0.2381 -0.8996 0.052 Uiso 1 1 calc R . . . .
H40B H -0.1208 0.2225 -0.9416 0.052 Uiso 1 1 calc R . . . .
H40C H -0.1546 0.1455 -0.9159 0.052 Uiso 1 1 calc R . . . .
C41 C 0.1080(5) 0.1858(3) -0.84698(14) 0.0266(13) Uani 1 1 d . . . . .
H41 H 0.1415 0.2389 -0.8530 0.032 Uiso 1 1 calc R . . . .
C42 C 0.1294(5) 0.1537(3) -0.81258(13) 0.0243(11) Uani 1 1 d . . . . .
C43 C 0.2001(5) 0.2061(4) -0.78522(15) 0.0280(13) Uani 1 1 d . . . . .
C44 C 0.1204(7) 0.2779(4) -0.77202(16) 0.0428(17) Uani 1 1 d . . . . .
H44A H 0.0487 0.2543 -0.7610 0.064 Uiso 1 1 calc R . . . .
H44B H 0.1636 0.3116 -0.7542 0.064 Uiso 1 1 calc R . . . .
H44C H 0.0981 0.3136 -0.7924 0.064 Uiso 1 1 calc R . . . .
C45 C 0.3105(6) 0.2453(5) -0.80217(19) 0.054(2) Uani 1 1 d . . . . .
H45A H 0.3631 0.2006 -0.8109 0.081 Uiso 1 1 calc R . . . .
H45B H 0.2868 0.2812 -0.8223 0.081 Uiso 1 1 calc R . . . .
H45C H 0.3523 0.2792 -0.7842 0.081 Uiso 1 1 calc R . . . .
C46 C 0.2365(7) 0.1542(4) -0.75205(18) 0.0487(19) Uani 1 1 d . . . . .
H46A H 0.1656 0.1290 -0.7412 0.073 Uiso 1 1 calc R . . . .
H46B H 0.2915 0.1095 -0.7593 0.073 Uiso 1 1 calc R . . . .
H46C H 0.2755 0.1911 -0.7345 0.073 Uiso 1 1 calc R . . . .
C47 C 0.0810(5) 0.0756(3) -0.80467(14) 0.0248(12) Uani 1 1 d . . . . .
H47 H 0.0953 0.0512 -0.7818 0.030 Uiso 1 1 calc R . . . .
C48 C 0.0119(5) 0.0321(3) -0.82946(14) 0.0230(12) Uani 1 1 d . . . . .
C49 C -0.0434(5) -0.0499(3) -0.81803(13) 0.0243(12) Uani 1 1 d . . . . .
H49A H -0.0058 -0.0681 -0.7953 0.029 Uiso 1 1 calc R . . . .
H49B H -0.1287 -0.0400 -0.8130 0.029 Uiso 1 1 calc R . . . .
C50 C -0.0916(5) -0.1955(3) -0.82831(13) 0.0254(13) Uani 1 1 d . . . . .
H50A H -0.0495 -0.2098 -0.8058 0.030 Uiso 1 1 calc R . . . .
H50B H -0.1743 -0.1805 -0.8219 0.030 Uiso 1 1 calc R . . . .
C51 C -0.0942(5) -0.2719(3) -0.85182(14) 0.0249(12) Uani 1 1 d . . . . .
C52 C -0.0410(5) -0.3458(4) -0.84026(14) 0.0282(13) Uani 1 1 d . . . . .
H52 H -0.0019 -0.3468 -0.8177 0.034 Uiso 1 1 calc R . . . .
C53 C -0.0436(5) -0.4180(4) -0.86095(15) 0.0278(13) Uani 1 1 d . . . . .
C54 C 0.0143(6) -0.5008(4) -0.84892(16) 0.0358(15) Uani 1 1 d . . . . .
C55 C 0.1256(6) -0.5166(4) -0.87158(16) 0.0385(15) Uani 1 1 d . . . . .
H55A H 0.1036 -0.5193 -0.8970 0.058 Uiso 1 1 calc R . . . .
H55B H 0.1823 -0.4706 -0.8679 0.058 Uiso 1 1 calc R . . . .
H55C H 0.1620 -0.5700 -0.8644 0.058 Uiso 1 1 calc R . . . .
C56 C 0.0498(8) -0.4968(4) -0.80930(18) 0.060(2) Uani 1 1 d . . . . .
H56A H -0.0210 -0.4868 -0.7946 0.089 Uiso 1 1 calc R . . . .
H56B H 0.0864 -0.5503 -0.8022 0.089 Uiso 1 1 calc R . . . .
H56C H 0.1066 -0.4509 -0.8057 0.089 Uiso 1 1 calc R . . . .
C57 C -0.0731(6) -0.5736(4) -0.85489(19) 0.0451(17) Uani 1 1 d . . . . .
H57A H -0.0956 -0.5759 -0.8803 0.068 Uiso 1 1 calc R . . . .
H57B H -0.0354 -0.6268 -0.8480 0.068 Uiso 1 1 calc R . . . .
H57C H -0.1442 -0.5646 -0.8402 0.068 Uiso 1 1 calc R . . . .
C58 C -0.1028(5) -0.4128(4) -0.89410(14) 0.0306(13) Uani 1 1 d . . . . .
H58 H -0.1042 -0.4617 -0.9088 0.037 Uiso 1 1 calc R . . . .
C59 C -0.1592(5) -0.3411(3) -0.90680(14) 0.0259(13) Uani 1 1 d . . . . .
C60 C -0.1554(5) -0.2688(3) -0.88461(13) 0.0239(12) Uani 1 1 d . . . . .
C61 C -0.2222(5) -0.3413(3) -0.94334(15) 0.0286(13) Uani 1 1 d . . . . .
C62 C -0.1592(6) -0.2788(4) -0.96855(15) 0.0351(15) Uani 1 1 d . . . . .
H62A H -0.1991 -0.2786 -0.9919 0.053 Uiso 1 1 calc R . . . .
H62B H -0.1623 -0.2222 -0.9581 0.053 Uiso 1 1 calc R . . . .
H62C H -0.0762 -0.2958 -0.9716 0.053 Uiso 1 1 calc R . . . .
C63 C -0.2202(6) -0.4287(4) -0.96100(16) 0.0409(16) Uani 1 1 d . . . . .
H63A H -0.2612 -0.4261 -0.9842 0.061 Uiso 1 1 calc R . . . .
H63B H -0.1378 -0.4464 -0.9647 0.061 Uiso 1 1 calc R . . . .
H63C H -0.2605 -0.4693 -0.9454 0.061 Uiso 1 1 calc R . . . .
C64 C -0.3535(6) -0.3173(4) -0.93913(15) 0.0358(14) Uani 1 1 d . . . . .
H64A H -0.3920 -0.3178 -0.9627 0.054 Uiso 1 1 calc R . . . .
H64B H -0.3928 -0.3581 -0.9233 0.054 Uiso 1 1 calc R . . . .
H64C H -0.3594 -0.2609 -0.9286 0.054 Uiso 1 1 calc R . . . .
C65 C 0.0933(5) -0.1347(4) -0.85482(14) 0.0255(12) Uani 1 1 d . . . . .
H65 H 0.1286 -0.0775 -0.8582 0.031 Uiso 1 1 calc R . . . .
C66 C 0.1700(5) -0.1777(4) -0.82675(15) 0.0315(14) Uani 1 1 d . . . . .
H66A H 0.2509 -0.1843 -0.8360 0.047 Uiso 1 1 calc R . . . .
H66B H 0.1718 -0.1434 -0.8049 0.047 Uiso 1 1 calc R . . . .
H66C H 0.1367 -0.2333 -0.8212 0.047 Uiso 1 1 calc R . . . .
C67 C 0.0957(5) -0.1761(4) -0.89190(15) 0.0259(12) Uani 1 1 d . . . . .
C68 C 0.1807(7) -0.2808(4) -0.92844(17) 0.0459(18) Uani 1 1 d . . . . .
H68A H 0.2434 -0.3236 -0.9276 0.069 Uiso 1 1 calc R . . . .
H68B H 0.1039 -0.3082 -0.9327 0.069 Uiso 1 1 calc R . . . .
H68C H 0.1972 -0.2410 -0.9479 0.069 Uiso 1 1 calc R . . . .


_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 Cu2 2.7316(10) . ?
Cu1 O1 1.869(4) . ?
Cu1 O2 1.951(4) . ?
Cu1 O4 2.006(4) . ?
Cu1 O5 2.313(4) . ?
Cu1 N1 2.066(4) . ?
Cu2 O2 1.997(4) . ?
Cu2 O3 1.861(4) . ?
Cu2 O4 1.955(4) . ?
Cu2 O7 2.369(4) . ?
Cu2 N2 2.043(4) . ?
O1 C1 1.328(6) . ?
O2 C30 1.345(6) . ?
O3 C35 1.328(6) . ?
O4 C60 1.354(6) . ?
O5 C33 1.215(6) . ?
O6 C33 1.331(6) . ?
O6 C34 1.459(6) . ?
O7 C67 1.209(6) . ?
O8 C67 1.326(6) . ?
O8 C68 1.445(7) . ?
N1 C15 1.502(6) . ?
N1 C16 1.488(7) . ?
N1 C31 1.499(7) . ?
N2 C49 1.496(6) . ?
N2 C50 1.496(7) . ?
N2 C65 1.492(7) . ?
C1 C2 1.420(8) . ?
C1 C14 1.415(7) . ?
C2 C3 1.535(8) . ?
C2 C7 1.402(8) . ?
C3 C4 1.537(9) . ?
C3 C5 1.551(8) . ?
C3 C6 1.553(8) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C8 1.386(8) . ?
C8 C9 1.538(8) . ?
C8 C13 1.397(8) . ?
C9 C10 1.519(9) . ?
C9 C11 1.534(9) . ?
C9 C12 1.535(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.384(7) . ?
C14 C15 1.506(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.503(7) . ?
C17 C18 1.411(7) . ?
C17 C30 1.392(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(8) . ?
C19 C20 1.520(8) . ?
C19 C24 1.394(8) . ?
C20 C21 1.543(9) . ?
C20 C22 1.537(9) . ?
C20 C23 1.540(9) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.401(7) . ?
C25 C26 1.539(7) . ?
C25 C30 1.424(7) . ?
C26 C27 1.545(7) . ?
C26 C28 1.537(8) . ?
C26 C29 1.519(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31 1.0000 . ?
C31 C32 1.527(8) . ?
C31 C33 1.504(7) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.424(7) . ?
C35 C48 1.405(7) . ?
C36 C37 1.543(7) . ?
C36 C41 1.399(7) . ?
C37 C38 1.521(8) . ?
C37 C39 1.537(8) . ?
C37 C40 1.543(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.400(7) . ?
C42 C43 1.537(7) . ?
C42 C47 1.387(8) . ?
C43 C44 1.532(8) . ?
C43 C45 1.527(8) . ?
C43 C46 1.540(8) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.391(7) . ?
C48 C49 1.505(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.496(7) . ?
C51 C52 1.387(8) . ?
C51 C60 1.403(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(8) . ?
C53 C54 1.535(8) . ?
C53 C58 1.406(7) . ?
C54 C55 1.531(9) . ?
C54 C56 1.530(9) . ?
C54 C57 1.533(9) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C58 C59 1.387(7) . ?
C59 C60 1.415(7) . ?
C59 C61 1.535(8) . ?
C61 C62 1.538(8) . ?
C61 C63 1.536(8) . ?
C61 C64 1.534(9) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65 1.0000 . ?
C65 C66 1.518(7) . ?
C65 C67 1.529(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 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
O1 Cu1 Cu2 123.85(12) . . ?
O1 Cu1 O2 168.95(16) . . ?
O1 Cu1 O4 94.18(15) . . ?
O1 Cu1 O5 102.76(16) . . ?
O1 Cu1 N1 95.08(16) . . ?
O2 Cu1 Cu2 46.92(11) . . ?
O2 Cu1 O4 74.84(15) . . ?
O2 Cu1 O5 85.05(15) . . ?
O2 Cu1 N1 94.00(16) . . ?
O4 Cu1 Cu2 45.64(10) . . ?
O4 Cu1 O5 125.67(14) . . ?
O4 Cu1 N1 150.09(16) . . ?
O5 Cu1 Cu2 131.35(10) . . ?
N1 Cu1 Cu2 106.83(13) . . ?
N1 Cu1 O5 79.59(15) . . ?
O2 Cu2 Cu1 45.53(10) . . ?
O2 Cu2 O7 127.50(14) . . ?
O2 Cu2 N2 148.98(16) . . ?
O3 Cu2 Cu1 125.85(12) . . ?
O3 Cu2 O2 95.07(15) . . ?
O3 Cu2 O4 169.95(16) . . ?
O3 Cu2 O7 102.15(15) . . ?
O3 Cu2 N2 94.20(17) . . ?
O4 Cu2 Cu1 47.17(11) . . ?
O4 Cu2 O2 74.95(15) . . ?
O4 Cu2 O7 83.49(14) . . ?
O4 Cu2 N2 95.06(16) . . ?
O7 Cu2 Cu1 130.36(10) . . ?
N2 Cu2 Cu1 106.49(13) . . ?
N2 Cu2 O7 78.90(15) . . ?
C1 O1 Cu1 128.3(3) . . ?
Cu1 O2 Cu2 87.55(14) . . ?
C30 O2 Cu1 124.0(3) . . ?
C30 O2 Cu2 129.5(3) . . ?
C35 O3 Cu2 130.1(3) . . ?
Cu2 O4 Cu1 87.19(14) . . ?
C60 O4 Cu1 128.9(3) . . ?
C60 O4 Cu2 123.5(3) . . ?
C33 O5 Cu1 106.5(3) . . ?
C33 O6 C34 115.6(4) . . ?
C67 O7 Cu2 105.5(3) . . ?
C67 O8 C68 116.1(5) . . ?
C15 N1 Cu1 105.8(3) . . ?
C16 N1 Cu1 108.1(3) . . ?
C16 N1 C15 108.7(4) . . ?
C16 N1 C31 113.9(4) . . ?
C31 N1 Cu1 110.0(3) . . ?
C31 N1 C15 110.1(4) . . ?
C49 N2 Cu2 106.7(3) . . ?
C49 N2 C50 107.0(4) . . ?
C50 N2 Cu2 107.7(3) . . ?
C65 N2 Cu2 110.8(3) . . ?
C65 N2 C49 111.0(4) . . ?
C65 N2 C50 113.4(4) . . ?
O1 C1 C2 120.9(5) . . ?
O1 C1 C14 121.5(5) . . ?
C14 C1 C2 117.6(5) . . ?
C1 C2 C3 120.2(5) . . ?
C7 C2 C1 118.6(5) . . ?
C7 C2 C3 121.1(5) . . ?
C2 C3 C4 112.6(5) . . ?
C2 C3 C5 107.8(5) . . ?
C2 C3 C6 112.5(5) . . ?
C4 C3 C5 110.4(5) . . ?
C4 C3 C6 106.8(5) . . ?
C5 C3 C6 106.6(5) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7 118.0 . . ?
C8 C7 C2 124.1(5) . . ?
C8 C7 H7 118.0 . . ?
C7 C8 C9 122.5(5) . . ?
C7 C8 C13 116.4(5) . . ?
C13 C8 C9 121.1(5) . . ?
C10 C9 C8 110.5(5) . . ?
C10 C9 C11 108.2(6) . . ?
C10 C9 C12 109.5(6) . . ?
C11 C9 C8 110.5(5) . . ?
C12 C9 C8 112.1(5) . . ?
C12 C9 C11 105.8(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13 119.0 . . ?
C14 C13 C8 122.0(5) . . ?
C14 C13 H13 119.0 . . ?
C1 C14 C15 119.6(5) . . ?
C13 C14 C1 121.3(5) . . ?
C13 C14 C15 119.2(5) . . ?
N1 C15 C14 114.3(4) . . ?
N1 C15 H15A 108.7 . . ?
N1 C15 H15B 108.7 . . ?
C14 C15 H15A 108.7 . . ?
C14 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
N1 C16 H16A 108.6 . . ?
N1 C16 H16B 108.6 . . ?
N1 C16 C17 114.5(4) . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 H16A 108.6 . . ?
C17 C16 H16B 108.6 . . ?
C18 C17 C16 119.9(5) . . ?
C30 C17 C16 119.0(5) . . ?
C30 C17 C18 120.9(5) . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 C20 122.7(5) . . ?
C18 C19 C24 117.4(5) . . ?
C24 C19 C20 119.9(5) . . ?
C19 C20 C21 109.7(5) . . ?
C19 C20 C22 112.6(5) . . ?
C19 C20 C23 109.5(5) . . ?
C22 C20 C21 108.0(5) . . ?
C22 C20 C23 108.3(5) . . ?
C23 C20 C21 108.6(5) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C19 C24 H24 117.8 . . ?
C19 C24 C25 124.5(5) . . ?
C25 C24 H24 117.8 . . ?
C24 C25 C26 121.5(5) . . ?
C24 C25 C30 116.7(5) . . ?
C30 C25 C26 121.8(5) . . ?
C25 C26 C27 112.1(5) . . ?
C28 C26 C25 110.5(5) . . ?
C28 C26 C27 106.9(5) . . ?
C29 C26 C25 109.9(5) . . ?
C29 C26 C27 106.8(5) . . ?
C29 C26 C28 110.5(5) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O2 C30 C17 119.5(4) . . ?
O2 C30 C25 120.9(5) . . ?
C17 C30 C25 119.6(5) . . ?
N1 C31 H31 105.5 . . ?
N1 C31 C32 114.6(5) . . ?
N1 C31 C33 108.9(4) . . ?
C32 C31 H31 105.5 . . ?
C33 C31 H31 105.5 . . ?
C33 C31 C32 115.9(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O5 C33 O6 123.5(5) . . ?
O5 C33 C31 123.7(5) . . ?
O6 C33 C31 112.7(5) . . ?
O6 C34 H34A 109.5 . . ?
O6 C34 H34B 109.5 . . ?
O6 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 119.6(5) . . ?
O3 C35 C48 121.9(5) . . ?
C48 C35 C36 118.5(5) . . ?
C35 C36 C37 120.4(5) . . ?
C41 C36 C35 117.8(5) . . ?
C41 C36 C37 121.7(5) . . ?
C38 C37 C36 109.2(4) . . ?
C38 C37 C39 107.6(5) . . ?
C38 C37 C40 111.3(5) . . ?
C39 C37 C36 112.1(5) . . ?
C39 C37 C40 107.1(5) . . ?
C40 C37 C36 109.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41 118.1 . . ?
C36 C41 C42 123.9(5) . . ?
C42 C41 H41 118.1 . . ?
C41 C42 C43 119.9(5) . . ?
C47 C42 C41 116.9(5) . . ?
C47 C42 C43 123.1(5) . . ?
C42 C43 C46 112.4(5) . . ?
C44 C43 C42 108.2(5) . . ?
C44 C43 C46 107.2(5) . . ?
C45 C43 C42 111.6(5) . . ?
C45 C43 C44 107.8(5) . . ?
C45 C43 C46 109.5(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C42 C47 H47 119.2 . . ?
C42 C47 C48 121.5(5) . . ?
C48 C47 H47 119.2 . . ?
C35 C48 C49 120.3(5) . . ?
C47 C48 C35 121.3(5) . . ?
C47 C48 C49 118.3(5) . . ?
N2 C49 C48 115.1(4) . . ?
N2 C49 H49A 108.5 . . ?
N2 C49 H49B 108.5 . . ?
C48 C49 H49A 108.5 . . ?
C48 C49 H49B 108.5 . . ?
H49A C49 H49B 107.5 . . ?
N2 C50 H50A 108.6 . . ?
N2 C50 H50B 108.6 . . ?
H50A C50 H50B 107.6 . . ?
C51 C50 N2 114.8(4) . . ?
C51 C50 H50A 108.6 . . ?
C51 C50 H50B 108.6 . . ?
C52 C51 C50 119.7(5) . . ?
C52 C51 C60 120.8(5) . . ?
C60 C51 C50 119.4(5) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 C51 121.4(5) . . ?
C53 C52 H52 119.3 . . ?
C52 C53 C54 122.7(5) . . ?
C52 C53 C58 116.8(5) . . ?
C58 C53 C54 120.5(5) . . ?
C55 C54 C53 109.0(5) . . ?
C55 C54 C57 108.8(5) . . ?
C56 C54 C53 110.9(5) . . ?
C56 C54 C55 108.9(6) . . ?
C56 C54 C57 109.8(6) . . ?
C57 C54 C53 109.3(5) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C58 H58 117.8 . . ?
C59 C58 C53 124.4(5) . . ?
C59 C58 H58 117.8 . . ?
C58 C59 C60 117.0(5) . . ?
C58 C59 C61 120.8(5) . . ?
C60 C59 C61 122.2(5) . . ?
O4 C60 C51 118.6(5) . . ?
O4 C60 C59 121.7(5) . . ?
C51 C60 C59 119.7(5) . . ?
C59 C61 C62 109.1(5) . . ?
C59 C61 C63 112.0(5) . . ?
C59 C61 C64 110.8(5) . . ?
C63 C61 C62 108.3(5) . . ?
C64 C61 C62 110.3(5) . . ?
C64 C61 C63 106.3(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
N2 C65 H65 105.6 . . ?
N2 C65 C66 116.0(4) . . ?
N2 C65 C67 108.2(4) . . ?
C66 C65 H65 105.6 . . ?
C66 C65 C67 114.7(5) . . ?
C67 C65 H65 105.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O7 C67 O8 124.7(5) . . ?
O7 C67 C65 122.2(5) . . ?
O8 C67 C65 113.0(5) . . ?
O8 C68 H68A 109.5 . . ?
O8 C68 H68B 109.5 . . ?
O8 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 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 Cu2 O3 C35 111.0(4) . . . . ?
Cu1 O1 C1 C2 153.4(4) . . . . ?
Cu1 O1 C1 C14 -28.1(7) . . . . ?
Cu1 O2 C30 C17 41.7(6) . . . . ?
Cu1 O2 C30 C25 -135.9(4) . . . . ?
Cu1 O4 C60 C51 -76.1(6) . . . . ?
Cu1 O4 C60 C59 105.9(5) . . . . ?
Cu1 O5 C33 O6 164.3(4) . . . . ?
Cu1 O5 C33 C31 -21.0(6) . . . . ?
Cu1 N1 C15 C14 -66.8(5) . . . . ?
Cu1 N1 C16 C17 63.5(5) . . . . ?
Cu1 N1 C31 C32 -164.9(4) . . . . ?
Cu1 N1 C31 C33 -33.3(5) . . . . ?
Cu2 Cu1 O1 C1 121.8(4) . . . . ?
Cu2 O2 C30 C17 -77.7(6) . . . . ?
Cu2 O2 C30 C25 104.7(5) . . . . ?
Cu2 O3 C35 C36 162.1(4) . . . . ?
Cu2 O3 C35 C48 -17.7(8) . . . . ?
Cu2 O4 C60 C51 41.3(6) . . . . ?
Cu2 O4 C60 C59 -136.7(4) . . . . ?
Cu2 O7 C67 O8 159.5(4) . . . . ?
Cu2 O7 C67 C65 -24.3(6) . . . . ?
Cu2 N2 C49 C48 -65.7(5) . . . . ?
Cu2 N2 C50 C51 63.4(5) . . . . ?
Cu2 N2 C65 C66 -168.0(4) . . . . ?
Cu2 N2 C65 C67 -37.4(5) . . . . ?
O1 C1 C2 C3 -4.8(8) . . . . ?
O1 C1 C2 C7 179.1(5) . . . . ?
O1 C1 C14 C13 180.0(5) . . . . ?
O1 C1 C14 C15 0.5(8) . . . . ?
O2 Cu1 O1 C1 152.8(7) . . . . ?
O2 Cu2 O3 C35 147.5(4) . . . . ?
O3 C35 C36 C37 -4.0(8) . . . . ?
O3 C35 C36 C41 176.8(5) . . . . ?
O3 C35 C48 C47 -177.2(5) . . . . ?
O3 C35 C48 C49 -1.3(8) . . . . ?
O4 Cu1 O1 C1 159.1(4) . . . . ?
O4 Cu2 O3 C35 154.2(8) . . . . ?
O5 Cu1 O1 C1 -72.8(4) . . . . ?
O7 Cu2 O3 C35 -82.4(5) . . . . ?
N1 Cu1 O1 C1 7.6(5) . . . . ?
N1 C16 C17 C18 122.9(5) . . . . ?
N1 C16 C17 C30 -61.6(7) . . . . ?
N1 C31 C33 O5 38.6(7) . . . . ?
N1 C31 C33 O6 -146.2(5) . . . . ?
N2 Cu2 O3 C35 -2.8(5) . . . . ?
N2 C50 C51 C52 121.0(6) . . . . ?
N2 C50 C51 C60 -61.9(7) . . . . ?
N2 C65 C67 O7 43.6(7) . . . . ?
N2 C65 C67 O8 -139.8(5) . . . . ?
C1 C2 C3 C4 56.7(7) . . . . ?
C1 C2 C3 C5 -65.3(7) . . . . ?
C1 C2 C3 C6 177.5(5) . . . . ?
C1 C2 C7 C8 0.7(8) . . . . ?
C1 C14 C15 N1 53.1(7) . . . . ?
C2 C1 C14 C13 -1.5(8) . . . . ?
C2 C1 C14 C15 179.0(5) . . . . ?
C2 C7 C8 C9 178.4(5) . . . . ?
C2 C7 C8 C13 -0.8(8) . . . . ?
C3 C2 C7 C8 -175.4(5) . . . . ?
C7 C2 C3 C4 -127.2(6) . . . . ?
C7 C2 C3 C5 110.7(6) . . . . ?
C7 C2 C3 C6 -6.5(8) . . . . ?
C7 C8 C9 C10 114.5(7) . . . . ?
C7 C8 C9 C11 -125.8(6) . . . . ?
C7 C8 C9 C12 -8.0(8) . . . . ?
C7 C8 C13 C14 -0.2(8) . . . . ?
C8 C13 C14 C1 1.4(8) . . . . ?
C8 C13 C14 C15 -179.1(5) . . . . ?
C9 C8 C13 C14 -179.5(5) . . . . ?
C13 C8 C9 C10 -66.3(7) . . . . ?
C13 C8 C9 C11 53.5(7) . . . . ?
C13 C8 C9 C12 171.3(6) . . . . ?
C13 C14 C15 N1 -126.4(5) . . . . ?
C14 C1 C2 C3 176.6(5) . . . . ?
C14 C1 C2 C7 0.5(8) . . . . ?
C15 N1 C16 C17 177.9(4) . . . . ?
C15 N1 C31 C32 78.9(6) . . . . ?
C15 N1 C31 C33 -149.5(4) . . . . ?
C16 N1 C15 C14 177.4(4) . . . . ?
C16 N1 C31 C32 -43.4(6) . . . . ?
C16 N1 C31 C33 88.2(5) . . . . ?
C16 C17 C18 C19 177.1(5) . . . . ?
C16 C17 C30 O2 2.3(8) . . . . ?
C16 C17 C30 C25 -180.0(5) . . . . ?
C17 C18 C19 C20 -177.7(5) . . . . ?
C17 C18 C19 C24 0.6(8) . . . . ?
C18 C17 C30 O2 177.8(5) . . . . ?
C18 C17 C30 C25 -4.5(8) . . . . ?
C18 C19 C20 C21 -125.3(6) . . . . ?
C18 C19 C20 C22 -5.0(9) . . . . ?
C18 C19 C20 C23 115.6(7) . . . . ?
C18 C19 C24 C25 -0.2(9) . . . . ?
C19 C24 C25 C26 178.4(5) . . . . ?
C19 C24 C25 C30 -2.5(8) . . . . ?
C20 C19 C24 C25 178.2(5) . . . . ?
C24 C19 C20 C21 56.4(7) . . . . ?
C24 C19 C20 C22 176.7(6) . . . . ?
C24 C19 C20 C23 -62.7(7) . . . . ?
C24 C25 C26 C27 -4.8(8) . . . . ?
C24 C25 C26 C28 114.3(6) . . . . ?
C24 C25 C26 C29 -123.4(6) . . . . ?
C24 C25 C30 O2 -177.5(5) . . . . ?
C24 C25 C30 C17 4.8(8) . . . . ?
C26 C25 C30 O2 1.5(8) . . . . ?
C26 C25 C30 C17 -176.2(5) . . . . ?
C30 C17 C18 C19 1.7(8) . . . . ?
C30 C25 C26 C27 176.2(5) . . . . ?
C30 C25 C26 C28 -64.7(7) . . . . ?
C30 C25 C26 C29 57.6(7) . . . . ?
C31 N1 C15 C14 52.0(6) . . . . ?
C31 N1 C16 C17 -59.0(6) . . . . ?
C32 C31 C33 O5 169.5(5) . . . . ?
C32 C31 C33 O6 -15.3(7) . . . . ?
C34 O6 C33 O5 -5.3(8) . . . . ?
C34 O6 C33 C31 179.5(5) . . . . ?
C35 C36 C37 C38 -59.7(7) . . . . ?
C35 C36 C37 C39 -178.9(5) . . . . ?
C35 C36 C37 C40 62.4(7) . . . . ?
C35 C36 C41 C42 1.5(8) . . . . ?
C35 C48 C49 N2 48.8(7) . . . . ?
C36 C35 C48 C47 2.9(8) . . . . ?
C36 C35 C48 C49 178.8(5) . . . . ?
C36 C41 C42 C43 -177.0(5) . . . . ?
C36 C41 C42 C47 0.9(8) . . . . ?
C37 C36 C41 C42 -177.7(5) . . . . ?
C41 C36 C37 C38 119.5(6) . . . . ?
C41 C36 C37 C39 0.4(8) . . . . ?
C41 C36 C37 C40 -118.4(6) . . . . ?
C41 C42 C43 C44 73.5(6) . . . . ?
C41 C42 C43 C45 -45.0(7) . . . . ?
C41 C42 C43 C46 -168.4(6) . . . . ?
C41 C42 C47 C48 -1.5(8) . . . . ?
C42 C47 C48 C35 -0.4(8) . . . . ?
C42 C47 C48 C49 -176.4(5) . . . . ?
C43 C42 C47 C48 176.4(5) . . . . ?
C47 C42 C43 C44 -104.3(6) . . . . ?
C47 C42 C43 C45 137.3(6) . . . . ?
C47 C42 C43 C46 13.9(8) . . . . ?
C47 C48 C49 N2 -135.2(5) . . . . ?
C48 C35 C36 C37 175.9(5) . . . . ?
C48 C35 C36 C41 -3.3(8) . . . . ?
C49 N2 C50 C51 177.8(5) . . . . ?
C49 N2 C65 C66 73.7(6) . . . . ?
C49 N2 C65 C67 -155.7(4) . . . . ?
C50 N2 C49 C48 179.3(5) . . . . ?
C50 N2 C65 C66 -46.7(6) . . . . ?
C50 N2 C65 C67 83.9(5) . . . . ?
C50 C51 C52 C53 178.7(5) . . . . ?
C50 C51 C60 O4 2.6(7) . . . . ?
C50 C51 C60 C59 -179.4(5) . . . . ?
C51 C52 C53 C54 -179.9(5) . . . . ?
C51 C52 C53 C58 -0.1(8) . . . . ?
C52 C51 C60 O4 179.6(5) . . . . ?
C52 C51 C60 C59 -2.3(8) . . . . ?
C52 C53 C54 C55 -108.3(6) . . . . ?
C52 C53 C54 C56 11.7(9) . . . . ?
C52 C53 C54 C57 132.9(6) . . . . ?
C52 C53 C58 C59 -1.0(8) . . . . ?
C53 C58 C59 C60 0.4(8) . . . . ?
C53 C58 C59 C61 -179.8(5) . . . . ?
C54 C53 C58 C59 178.8(6) . . . . ?
C58 C53 C54 C55 72.0(7) . . . . ?
C58 C53 C54 C56 -168.1(6) . . . . ?
C58 C53 C54 C57 -46.9(7) . . . . ?
C58 C59 C60 O4 179.3(5) . . . . ?
C58 C59 C60 C51 1.3(8) . . . . ?
C58 C59 C61 C62 -116.2(6) . . . . ?
C58 C59 C61 C63 3.7(8) . . . . ?
C58 C59 C61 C64 122.2(6) . . . . ?
C60 C51 C52 C53 1.7(9) . . . . ?
C60 C59 C61 C62 63.6(7) . . . . ?
C60 C59 C61 C63 -176.4(5) . . . . ?
C60 C59 C61 C64 -57.9(7) . . . . ?
C61 C59 C60 O4 -0.6(8) . . . . ?
C61 C59 C60 C51 -178.6(5) . . . . ?
C65 N2 C49 C48 55.1(6) . . . . ?
C65 N2 C50 C51 -59.5(6) . . . . ?
C66 C65 C67 O7 174.9(5) . . . . ?
C66 C65 C67 O8 -8.5(7) . . . . ?
C68 O8 C67 O7 -6.3(8) . . . . ?
C68 O8 C67 C65 177.3(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
