# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 2008133'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-21 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(NNN-pincer)-DMF]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H28 Cu N4 O3'
_chemical_formula_sum            'C26 H28 Cu N4 O3'
_chemical_formula_weight         508.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   15.3269(3)
_cell_length_b                   13.8051(2)
_cell_length_c                   11.6358(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2461.99(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4978
_cell_measurement_theta_min      4.2930
_cell_measurement_theta_max      76.3100

_exptl_crystal_description       block
_exptl_crystal_colour            green-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   0.749
_shelx_estimated_absorpt_T_max   0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm.'
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            7894
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         4.310
_diffrn_reflns_theta_max         75.988
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_point_group_measured_fraction_full 0.859
_reflns_number_total             4289
_reflns_number_gt                4115
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.599
_reflns_Friedel_fraction_max     0.659
_reflns_Friedel_fraction_full    0.703

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0615P)²+1.6778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1472 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.019(15)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4289
_refine_ls_number_parameters     307
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1025
_refine_ls_wR_factor_gt          0.0998
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61848(3) 0.72257(3) 0.27960(6) 0.01165(14) Uani 1 1 d . . . . .
O1 O 0.4685(2) 0.8108(2) 0.0123(3) 0.0220(6) Uani 1 1 d . . . . .
O2 O 0.66799(18) 0.90856(19) 0.5424(2) 0.0177(6) Uani 1 1 d . . . . .
O3 O 0.66661(16) 0.59334(17) 0.2910(3) 0.0161(5) Uani 1 1 d . . . . .
N1 N 0.5572(2) 0.7173(2) 0.1305(3) 0.0149(6) Uani 1 1 d . . . . .
N2 N 0.57169(18) 0.85141(19) 0.2773(3) 0.0135(5) Uani 1 1 d . . . . .
N3 N 0.6664(2) 0.7700(2) 0.4275(3) 0.0129(6) Uani 1 1 d . . . . .
N4 N 0.67638(18) 0.43097(19) 0.2763(3) 0.0150(6) Uani 1 1 d . . . . .
C1 C 0.5116(3) 0.7970(3) 0.1003(3) 0.0160(7) Uani 1 1 d . . . . .
C2 C 0.5192(2) 0.8757(3) 0.1908(3) 0.0136(7) Uani 1 1 d . . . . .
C3 C 0.4764(2) 0.9649(3) 0.1921(4) 0.0159(7) Uani 1 1 d . . . . .
H3A H 0.436986 0.982742 0.132694 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4937(2) 1.0265(2) 0.2839(4) 0.0166(6) Uani 1 1 d . . . . .
H4A H 0.466631 1.088389 0.285946 0.020 Uiso 1 1 calc R U . . .
C5 C 0.5497(3) 1.0000(3) 0.3729(3) 0.0150(7) Uani 1 1 d . . . . .
H5A H 0.561738 1.042680 0.434980 0.018 Uiso 1 1 calc R U . . .
C6 C 0.5872(2) 0.9082(3) 0.3671(3) 0.0140(7) Uani 1 1 d . . . . .
C7 C 0.6457(2) 0.8622(3) 0.4560(3) 0.0131(7) Uani 1 1 d . . . . .
C8 C 0.7151(2) 0.7134(3) 0.5071(3) 0.0136(7) Uani 1 1 d . . . . .
C9 C 0.6775(3) 0.6843(3) 0.6121(3) 0.0170(8) Uani 1 1 d . . . . .
C10 C 0.7236(3) 0.6207(3) 0.6814(4) 0.0223(8) Uani 1 1 d . . . . .
H10A H 0.698808 0.599865 0.751955 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8053(3) 0.5868(3) 0.6496(4) 0.0254(9) Uani 1 1 d . . . . .
H11A H 0.835239 0.541746 0.697124 0.030 Uiso 1 1 calc R U . . .
C12 C 0.8433(3) 0.6190(3) 0.5481(4) 0.0222(8) Uani 1 1 d . . . . .
H12A H 0.900259 0.597860 0.528030 0.027 Uiso 1 1 calc R U . . .
C13 C 0.7990(2) 0.6815(3) 0.4763(3) 0.0154(7) Uani 1 1 d . . . . .
C14 C 0.8400(3) 0.7153(3) 0.3660(4) 0.0218(9) Uani 1 1 d . . . . .
H14A H 0.799738 0.758945 0.326033 0.033 Uiso 1 1 calc R U . . .
H14B H 0.894380 0.749701 0.383084 0.033 Uiso 1 1 calc R U . . .
H14C H 0.852539 0.659220 0.317093 0.033 Uiso 1 1 calc R U . . .
C15 C 0.5879(3) 0.7186(3) 0.6482(4) 0.0233(9) Uani 1 1 d . . . . .
H15A H 0.564674 0.762880 0.589965 0.035 Uiso 1 1 calc R U . . .
H15B H 0.548953 0.662701 0.655999 0.035 Uiso 1 1 calc R U . . .
H15C H 0.592124 0.752363 0.722075 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5520(3) 0.6336(3) 0.0601(3) 0.0145(7) Uani 1 1 d . . . . .
C17 C 0.6283(3) 0.5967(3) 0.0103(3) 0.0168(8) Uani 1 1 d . . . . .
C18 C 0.6248(3) 0.5071(3) -0.0455(4) 0.0204(8) Uani 1 1 d . . . . .
H18A H 0.676358 0.481058 -0.078614 0.025 Uiso 1 1 calc R U . . .
C19 C 0.5476(3) 0.4556(3) -0.0535(4) 0.0226(8) Uani 1 1 d . . . . .
H19A H 0.546447 0.394725 -0.091612 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4717(3) 0.4933(3) -0.0055(4) 0.0184(8) Uani 1 1 d . . . . .
H20A H 0.418759 0.457926 -0.011618 0.022 Uiso 1 1 calc R U . . .
C21 C 0.4722(3) 0.5823(3) 0.0516(3) 0.0156(7) Uani 1 1 d . . . . .
C22 C 0.3899(3) 0.6194(3) 0.1073(4) 0.0223(8) Uani 1 1 d . . . . .
H22A H 0.401451 0.682251 0.143313 0.033 Uiso 1 1 calc R U . . .
H22B H 0.344287 0.626698 0.048961 0.033 Uiso 1 1 calc R U . . .
H22C H 0.370463 0.573216 0.166012 0.033 Uiso 1 1 calc R U . . .
C23 C 0.7137(3) 0.6509(3) 0.0174(4) 0.0231(9) Uani 1 1 d . . . . .
H23A H 0.704887 0.711905 0.058993 0.035 Uiso 1 1 calc R U . . .
H23B H 0.756727 0.611280 0.058280 0.035 Uiso 1 1 calc R U . . .
H23C H 0.734901 0.664791 -0.060290 0.035 Uiso 1 1 calc R U . . .
C24 C 0.6348(2) 0.5130(2) 0.2623(3) 0.0135(7) Uani 1 1 d . . . . .
H24A H 0.578208 0.511713 0.229162 0.016 Uiso 1 1 calc R U . . .
C25 C 0.7647(3) 0.4268(3) 0.3226(4) 0.0234(9) Uani 1 1 d . . . . .
H25A H 0.783971 0.359162 0.326204 0.035 Uiso 1 1 calc R U . . .
H25B H 0.804139 0.463620 0.272810 0.035 Uiso 1 1 calc R U . . .
H25C H 0.765311 0.454742 0.400047 0.035 Uiso 1 1 calc R U . . .
C26 C 0.6376(3) 0.3386(3) 0.2404(4) 0.0262(9) Uani 1 1 d . . . . .
H26A H 0.678132 0.285676 0.257640 0.039 Uiso 1 1 calc R U . . .
H26B H 0.582799 0.328291 0.281949 0.039 Uiso 1 1 calc R U . . .
H26C H 0.626047 0.340275 0.157576 0.039 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.918(3) . ?
Cu1 O3 1.935(2) . ?
Cu1 N1 1.974(3) . ?
Cu1 N3 1.983(3) . ?
O1 C1 1.232(5) . ?
O2 C7 1.240(5) . ?
O3 C24 1.256(4) . ?
N1 C1 1.351(5) . ?
N1 C16 1.419(5) . ?
N2 C6 1.328(5) . ?
N2 C2 1.331(5) . ?
N3 C7 1.353(5) . ?
N3 C8 1.422(5) . ?
N4 C24 1.309(4) . ?
N4 C25 1.458(5) . ?
N4 C26 1.467(4) . ?
C1 C2 1.518(5) . ?
C2 C3 1.395(5) . ?
C3 C4 1.391(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.393(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.510(5) . ?
C8 C13 1.406(5) . ?
C8 C9 1.409(6) . ?
C9 C10 1.386(6) . ?
C9 C15 1.511(6) . ?
C10 C11 1.386(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.390(7) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(6) . ?
C12 H12A 0.9500 . ?
C13 C14 1.503(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.400(6) . ?
C16 C21 1.418(5) . ?
C17 C18 1.399(6) . ?
C17 C23 1.510(5) . ?
C18 C19 1.382(6) . ?
C18 H18A 0.9500 . ?
C19 C20 1.392(6) . ?
C19 H19A 0.9500 . ?
C20 C21 1.397(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.508(6) . ?
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 H24A 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N2 Cu1 O3 176.85(16) . . ?
N2 Cu1 N1 81.02(14) . . ?
O3 Cu1 N1 101.97(13) . . ?
N2 Cu1 N3 81.07(14) . . ?
O3 Cu1 N3 95.96(13) . . ?
N1 Cu1 N3 162.07(12) . . ?
C24 O3 Cu1 130.4(2) . . ?
C1 N1 C16 119.0(3) . . ?
C1 N1 Cu1 116.4(3) . . ?
C16 N1 Cu1 124.3(2) . . ?
C6 N2 C2 123.6(3) . . ?
C6 N2 Cu1 118.0(3) . . ?
C2 N2 Cu1 118.1(3) . . ?
C7 N3 C8 118.7(3) . . ?
C7 N3 Cu1 115.9(3) . . ?
C8 N3 Cu1 125.3(2) . . ?
C24 N4 C25 122.1(3) . . ?
C24 N4 C26 121.3(3) . . ?
C25 N4 C26 116.5(3) . . ?
O1 C1 N1 128.2(4) . . ?
O1 C1 C2 120.5(3) . . ?
N1 C1 C2 111.2(3) . . ?
N2 C2 C3 119.9(3) . . ?
N2 C2 C1 113.0(3) . . ?
C3 C2 C1 127.0(3) . . ?
C4 C3 C2 117.2(3) . . ?
C4 C3 H3A 121.4 . . ?
C2 C3 H3A 121.4 . . ?
C3 C4 C5 121.8(3) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C6 C5 C4 117.1(3) . . ?
C6 C5 H5A 121.4 . . ?
C4 C5 H5A 121.4 . . ?
N2 C6 C5 120.1(3) . . ?
N2 C6 C7 113.4(3) . . ?
C5 C6 C7 126.5(3) . . ?
O2 C7 N3 128.3(4) . . ?
O2 C7 C6 120.1(3) . . ?
N3 C7 C6 111.6(3) . . ?
C13 C8 C9 120.4(4) . . ?
C13 C8 N3 119.1(4) . . ?
C9 C8 N3 120.4(3) . . ?
C10 C9 C8 118.4(4) . . ?
C10 C9 C15 120.0(4) . . ?
C8 C9 C15 121.5(4) . . ?
C11 C10 C9 121.3(4) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C10 C11 C12 119.8(4) . . ?
C10 C11 H11A 120.1 . . ?
C12 C11 H11A 120.1 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C12 C13 C8 119.5(4) . . ?
C12 C13 C14 120.4(4) . . ?
C8 C13 C14 120.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.7(3) . . ?
C17 C16 N1 119.3(3) . . ?
C21 C16 N1 119.7(3) . . ?
C18 C17 C16 118.8(4) . . ?
C18 C17 C23 119.8(4) . . ?
C16 C17 C23 121.4(4) . . ?
C19 C18 C17 121.3(4) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 119.7(4) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C20 C21 C16 118.5(4) . . ?
C20 C21 C22 119.9(4) . . ?
C16 C21 C22 121.5(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 N4 122.8(3) . . ?
O3 C24 H24A 118.6 . . ?
N4 C24 H24A 118.6 . . ?
N4 C25 H25A 109.5 . . ?
N4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
C16 N1 C1 O1 -5.5(6) . . . . ?
Cu1 N1 C1 O1 179.9(3) . . . . ?
C16 N1 C1 C2 175.2(3) . . . . ?
Cu1 N1 C1 C2 0.6(4) . . . . ?
C6 N2 C2 C3 -0.5(5) . . . . ?
Cu1 N2 C2 C3 173.2(3) . . . . ?
C6 N2 C2 C1 -178.9(3) . . . . ?
Cu1 N2 C2 C1 -5.2(4) . . . . ?
O1 C1 C2 N2 -176.5(3) . . . . ?
N1 C1 C2 N2 2.8(5) . . . . ?
O1 C1 C2 C3 5.2(6) . . . . ?
N1 C1 C2 C3 -175.4(4) . . . . ?
N2 C2 C3 C4 2.3(5) . . . . ?
C1 C2 C3 C4 -179.6(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C2 N2 C6 C5 -1.9(6) . . . . ?
Cu1 N2 C6 C5 -175.6(3) . . . . ?
C2 N2 C6 C7 177.3(3) . . . . ?
Cu1 N2 C6 C7 3.6(4) . . . . ?
C4 C5 C6 N2 2.5(5) . . . . ?
C4 C5 C6 C7 -176.6(4) . . . . ?
C8 N3 C7 O2 4.7(6) . . . . ?
Cu1 N3 C7 O2 -179.2(3) . . . . ?
C8 N3 C7 C6 -174.7(3) . . . . ?
Cu1 N3 C7 C6 1.4(4) . . . . ?
N2 C6 C7 O2 177.4(3) . . . . ?
C5 C6 C7 O2 -3.4(6) . . . . ?
N2 C6 C7 N3 -3.2(5) . . . . ?
C5 C6 C7 N3 176.0(4) . . . . ?
C7 N3 C8 C13 -116.2(4) . . . . ?
Cu1 N3 C8 C13 68.1(4) . . . . ?
C7 N3 C8 C9 68.0(5) . . . . ?
Cu1 N3 C8 C9 -107.7(4) . . . . ?
C13 C8 C9 C10 -2.7(5) . . . . ?
N3 C8 C9 C10 173.1(3) . . . . ?
C13 C8 C9 C15 179.1(4) . . . . ?
N3 C8 C9 C15 -5.1(5) . . . . ?
C8 C9 C10 C11 0.7(6) . . . . ?
C15 C9 C10 C11 179.0(4) . . . . ?
C9 C10 C11 C12 1.9(6) . . . . ?
C10 C11 C12 C13 -2.6(6) . . . . ?
C11 C12 C13 C8 0.7(6) . . . . ?
C11 C12 C13 C14 -179.3(4) . . . . ?
C9 C8 C13 C12 2.0(5) . . . . ?
N3 C8 C13 C12 -173.8(3) . . . . ?
C9 C8 C13 C14 -178.0(3) . . . . ?
N3 C8 C13 C14 6.2(5) . . . . ?
C1 N1 C16 C17 120.1(4) . . . . ?
Cu1 N1 C16 C17 -65.7(4) . . . . ?
C1 N1 C16 C21 -66.9(5) . . . . ?
Cu1 N1 C16 C21 107.2(4) . . . . ?
C21 C16 C17 C18 -1.7(6) . . . . ?
N1 C16 C17 C18 171.2(4) . . . . ?
C21 C16 C17 C23 179.3(4) . . . . ?
N1 C16 C17 C23 -7.8(6) . . . . ?
C16 C17 C18 C19 0.9(6) . . . . ?
C23 C17 C18 C19 180.0(4) . . . . ?
C17 C18 C19 C20 0.1(7) . . . . ?
C18 C19 C20 C21 -0.5(6) . . . . ?
C19 C20 C21 C16 -0.3(6) . . . . ?
C19 C20 C21 C22 -177.3(4) . . . . ?
C17 C16 C21 C20 1.4(6) . . . . ?
N1 C16 C21 C20 -171.5(3) . . . . ?
C17 C16 C21 C22 178.3(4) . . . . ?
N1 C16 C21 C22 5.5(6) . . . . ?
Cu1 O3 C24 N4 -179.8(3) . . . . ?
C25 N4 C24 O3 -2.3(6) . . . . ?
C26 N4 C24 O3 -179.2(4) . . . . ?

_refine_diff_density_max         0.446
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.070

####################################################################### 
# 
# 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_Complex3a
_database_code_depnum_ccdc_archive 'CCDC 2008135'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(Py(O=C-N)2(PhMe2)2(EDA)]'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H29 Cu N5 O2'
_chemical_formula_sum            'C25 H29 Cu N5 O2'
_chemical_formula_weight         495.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           114
_space_group_name_H-M_alt        'P -4 21 c'
_space_group_name_Hall           'P -4 2n'

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

_cell_length_a                   23.87663(17)
_cell_length_b                   23.87663(17)
_cell_length_c                   7.93792(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4525.36(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    11190
_cell_measurement_theta_min      4.1240
_cell_measurement_theta_max      76.3020

_exptl_crystal_description       column
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.628
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84949
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
'Wed Jul 09 14:57:10 2014' 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            18764
_diffrn_reflns_av_unetI/netI     0.0269
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         3.702
_diffrn_reflns_theta_max         74.968
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4607
_reflns_number_gt                4446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.769
_reflns_Friedel_fraction_max     0.983
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0543P)²+1.3621P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1891 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.028(10)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4607
_refine_ls_number_parameters     298
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0812
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000


# start Validation Reply Form
_vrf_PLAT420_Complex3a           
;
PROBLEM:  D-H Without Acceptor       N4       --H4B      .     Please Check 
RESPONSE: There is no hydrongen acceptor located next to the H4B in the 
direction of N4-H4B. All the hydrongen atoms were added geometrically and 
the H4B has been set pointed to the phenyl ring.
;

# end Validation Reply Form 

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 0.43771(2) 0.74225(2) 0.60171(5) 0.01007(11) Uani 1 1 d . . . . .
O1 O 0.40221(9) 0.83978(8) 1.0167(3) 0.0152(4) Uani 1 1 d . . . . .
O2 O 0.31976(9) 0.62207(8) 0.4834(3) 0.0157(4) Uani 1 1 d . . . . .
C1 C 0.40664(11) 0.80810(10) 0.8934(4) 0.0117(5) Uani 1 1 d . . . . .
C2 C 0.35569(12) 0.77540(11) 0.8367(3) 0.0111(5) Uani 1 1 d . . . . .
C3 C 0.30209(11) 0.78006(11) 0.9020(4) 0.0139(5) Uani 1 1 d . . . . .
H3A H 0.293419 0.808046 0.982961 0.017 Uiso 1 1 calc R U . . .
C4 C 0.26100(11) 0.74260(12) 0.8461(3) 0.0142(5) Uani 1 1 d . . . . .
H4A H 0.223642 0.745801 0.886177 0.017 Uiso 1 1 calc R U . . .
C5 C 0.27497(12) 0.70061(12) 0.7316(4) 0.0130(5) Uani 1 1 d . . . . .
H5A H 0.248179 0.673321 0.698495 0.016 Uiso 1 1 calc R U . . .
C6 C 0.32911(11) 0.69966(11) 0.6669(3) 0.0110(5) Uani 1 1 d . . . . .
C7 C 0.35083(12) 0.66060(11) 0.5331(3) 0.0115(5) Uani 1 1 d . . . . .
C8 C 0.42834(11) 0.64560(11) 0.3484(3) 0.0123(5) Uani 1 1 d . . . . .
C9 C 0.40551(12) 0.64962(11) 0.1849(4) 0.0143(5) Uani 1 1 d . . . . .
C10 C 0.43423(13) 0.62595(12) 0.0507(4) 0.0175(6) Uani 1 1 d . . . . .
H10A H 0.418763 0.628133 -0.059398 0.021 Uiso 1 1 calc R U . . .
C11 C 0.48521(13) 0.59911(12) 0.0746(4) 0.0195(6) Uani 1 1 d . . . . .
H11A H 0.504853 0.583622 -0.018474 0.023 Uiso 1 1 calc R U . . .
C12 C 0.50709(13) 0.59520(12) 0.2358(4) 0.0180(6) Uani 1 1 d . . . . .
H12A H 0.542020 0.576919 0.252050 0.022 Uiso 1 1 calc R U . . .
C13 C 0.47914(12) 0.61741(11) 0.3749(4) 0.0142(5) Uani 1 1 d . . . . .
C14 C 0.50219(12) 0.60758(13) 0.5493(4) 0.0181(6) Uani 1 1 d . . . . .
H14A H 0.477916 0.625768 0.632419 0.027 Uiso 1 1 calc R U . . .
H14B H 0.503640 0.567251 0.571784 0.027 Uiso 1 1 calc R U . . .
H14C H 0.540011 0.623331 0.556880 0.027 Uiso 1 1 calc R U . . .
C15 C 0.35116(13) 0.67957(13) 0.1534(4) 0.0172(6) Uani 1 1 d . . . . .
H15A H 0.336293 0.693765 0.260288 0.026 Uiso 1 1 calc R U . . .
H15B H 0.357548 0.710944 0.076204 0.026 Uiso 1 1 calc R U . . .
H15C H 0.324180 0.653516 0.103251 0.026 Uiso 1 1 calc R U . . .
C16 C 0.50369(12) 0.82095(12) 0.8434(3) 0.0137(5) Uani 1 1 d . . . . .
C17 C 0.51172(12) 0.87914(13) 0.8246(4) 0.0168(6) Uani 1 1 d . . . . .
C18 C 0.56425(14) 0.90181(14) 0.8615(4) 0.0246(7) Uani 1 1 d . . . . .
H18A H 0.570163 0.940911 0.848262 0.030 Uiso 1 1 calc R U . . .
C19 C 0.60780(13) 0.86837(14) 0.9170(5) 0.0286(7) Uani 1 1 d . . . . .
H19A H 0.642954 0.884671 0.944171 0.034 Uiso 1 1 calc R U . . .
C20 C 0.60015(13) 0.81098(14) 0.9329(4) 0.0224(6) Uani 1 1 d . . . . .
H20A H 0.630481 0.788118 0.968493 0.027 Uiso 1 1 calc R U . . .
C21 C 0.54827(12) 0.78640(12) 0.8971(4) 0.0162(5) Uani 1 1 d . . . . .
C22 C 0.54072(12) 0.72422(12) 0.9185(4) 0.0185(6) Uani 1 1 d . . . . .
H22A H 0.502282 0.713875 0.888411 0.028 Uiso 1 1 calc R U . . .
H22B H 0.567040 0.704354 0.845017 0.028 Uiso 1 1 calc R U . . .
H22C H 0.547916 0.713957 1.036072 0.028 Uiso 1 1 calc R U . . .
C23 C 0.46532(13) 0.91743(12) 0.7667(4) 0.0210(6) Uani 1 1 d . . . . .
H23A H 0.431367 0.895411 0.746074 0.031 Uiso 1 1 calc R U . . .
H23B H 0.457802 0.945477 0.853981 0.031 Uiso 1 1 calc R U . . .
H23C H 0.476631 0.936290 0.662478 0.031 Uiso 1 1 calc R U . . .
C24 C 0.48080(12) 0.82675(12) 0.3539(4) 0.0159(6) Uani 1 1 d . . . . .
H24A H 0.497661 0.851844 0.439209 0.019 Uiso 1 1 calc R U . . .
H24B H 0.480051 0.846726 0.244600 0.019 Uiso 1 1 calc R U . . .
C25 C 0.51518(12) 0.77352(12) 0.3384(4) 0.0153(5) Uani 1 1 d . . . . .
H25A H 0.498597 0.748687 0.251841 0.018 Uiso 1 1 calc R U . . .
H25B H 0.553929 0.782752 0.303802 0.018 Uiso 1 1 calc R U . . .
N1 N 0.45174(10) 0.79546(10) 0.8013(3) 0.0126(4) Uani 1 1 d . . . . .
N2 N 0.36663(9) 0.73725(10) 0.7190(3) 0.0109(4) Uani 1 1 d . . . . .
N3 N 0.40282(10) 0.67415(10) 0.4851(3) 0.0116(4) Uani 1 1 d . . . . .
N4 N 0.51568(9) 0.74471(10) 0.5044(3) 0.0131(4) Uani 1 1 d . . . . .
H4B H 0.538865 0.763259 0.576270 0.016 Uiso 1 1 calc R U . . .
H4C H 0.528907 0.709221 0.491716 0.016 Uiso 1 1 calc R U . . .
N5 N 0.42326(9) 0.81132(9) 0.4046(3) 0.0138(4) Uani 1 1 d . . . . .
H5B H 0.403270 0.798185 0.315396 0.017 Uiso 1 1 calc R U . . .
H5C H 0.404931 0.841086 0.450341 0.017 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.939(2) . ?
Cu1 N4 2.016(2) . ?
Cu1 N3 2.048(2) . ?
Cu1 N1 2.058(2) . ?
Cu1 N5 2.299(2) . ?
O1 C1 1.242(4) . ?
O2 C7 1.246(4) . ?
C1 N1 1.336(4) . ?
C1 C2 1.514(4) . ?
C2 N2 1.331(4) . ?
C2 C3 1.385(4) . ?
C3 C4 1.400(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9500 . ?
C6 N2 1.334(4) . ?
C6 C7 1.506(4) . ?
C7 N3 1.338(4) . ?
C8 C13 1.403(4) . ?
C8 C9 1.411(4) . ?
C8 N3 1.419(3) . ?
C9 C10 1.388(4) . ?
C9 C15 1.503(4) . ?
C10 C11 1.389(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.508(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.411(4) . ?
C16 C21 1.412(4) . ?
C16 N1 1.422(4) . ?
C17 C18 1.397(4) . ?
C17 C23 1.508(4) . ?
C18 C19 1.383(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.388(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.505(4) . ?
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 N5 1.478(3) . ?
C24 C25 1.518(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 N4 1.486(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N5 H5B 0.9100 . ?
N5 H5C 0.9100 . ?

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
N2 Cu1 N4 173.53(10) . . ?
N2 Cu1 N3 79.17(10) . . ?
N4 Cu1 N3 103.03(10) . . ?
N2 Cu1 N1 79.11(10) . . ?
N4 Cu1 N1 97.28(9) . . ?
N3 Cu1 N1 154.72(10) . . ?
N2 Cu1 N5 103.85(9) . . ?
N4 Cu1 N5 81.78(9) . . ?
N3 Cu1 N5 101.58(9) . . ?
N1 Cu1 N5 96.04(9) . . ?
O1 C1 N1 129.6(2) . . ?
O1 C1 C2 118.7(2) . . ?
N1 C1 C2 111.6(2) . . ?
N2 C2 C3 119.9(3) . . ?
N2 C2 C1 113.8(2) . . ?
C3 C2 C1 126.1(2) . . ?
C2 C3 C4 118.5(3) . . ?
C2 C3 H3A 120.7 . . ?
C4 C3 H3A 120.7 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 118.3(3) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
N2 C6 C5 119.9(3) . . ?
N2 C6 C7 113.8(2) . . ?
C5 C6 C7 126.2(3) . . ?
O2 C7 N3 129.8(3) . . ?
O2 C7 C6 118.4(2) . . ?
N3 C7 C6 111.8(2) . . ?
C13 C8 C9 120.3(3) . . ?
C13 C8 N3 119.1(3) . . ?
C9 C8 N3 120.3(2) . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 C15 119.5(3) . . ?
C8 C9 C15 121.3(3) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 121.7(3) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C8 118.5(3) . . ?
C12 C13 C14 119.5(3) . . ?
C8 C13 C14 121.9(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.3(3) . . ?
C17 C16 N1 121.0(3) . . ?
C21 C16 N1 118.6(3) . . ?
C18 C17 C16 118.8(3) . . ?
C18 C17 C23 119.2(3) . . ?
C16 C17 C23 122.0(3) . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C19 C20 C21 120.8(3) . . ?
C19 C20 H20A 119.6 . . ?
C21 C20 H20A 119.6 . . ?
C20 C21 C16 118.9(3) . . ?
C20 C21 C22 119.8(3) . . ?
C16 C21 C22 121.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N5 C24 C25 108.4(2) . . ?
N5 C24 H24A 110.0 . . ?
C25 C24 H24A 110.0 . . ?
N5 C24 H24B 110.0 . . ?
C25 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
N4 C25 C24 108.7(2) . . ?
N4 C25 H25A 110.0 . . ?
C24 C25 H25A 110.0 . . ?
N4 C25 H25B 110.0 . . ?
C24 C25 H25B 110.0 . . ?
H25A C25 H25B 108.3 . . ?
C1 N1 C16 118.5(2) . . ?
C1 N1 Cu1 115.44(18) . . ?
C16 N1 Cu1 125.98(18) . . ?
C2 N2 C6 123.1(2) . . ?
C2 N2 Cu1 117.81(19) . . ?
C6 N2 Cu1 118.73(19) . . ?
C7 N3 C8 120.0(2) . . ?
C7 N3 Cu1 116.13(18) . . ?
C8 N3 Cu1 123.53(18) . . ?
C25 N4 Cu1 110.22(17) . . ?
C25 N4 H4B 109.6 . . ?
Cu1 N4 H4B 109.6 . . ?
C25 N4 H4C 109.6 . . ?
Cu1 N4 H4C 109.6 . . ?
H4B N4 H4C 108.1 . . ?
C24 N5 Cu1 102.99(16) . . ?
C24 N5 H5B 111.2 . . ?
Cu1 N5 H5B 111.2 . . ?
C24 N5 H5C 111.2 . . ?
Cu1 N5 H5C 111.2 . . ?
H5B N5 H5C 109.1 . . ?

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
O1 C1 C2 N2 -171.4(2) . . . . ?
N1 C1 C2 N2 5.9(3) . . . . ?
O1 C1 C2 C3 5.0(4) . . . . ?
N1 C1 C2 C3 -177.7(3) . . . . ?
N2 C2 C3 C4 2.4(4) . . . . ?
C1 C2 C3 C4 -173.7(3) . . . . ?
C2 C3 C4 C5 2.2(4) . . . . ?
C3 C4 C5 C6 -4.4(4) . . . . ?
C4 C5 C6 N2 2.1(4) . . . . ?
C4 C5 C6 C7 -175.1(3) . . . . ?
N2 C6 C7 O2 176.1(2) . . . . ?
C5 C6 C7 O2 -6.5(4) . . . . ?
N2 C6 C7 N3 -4.2(3) . . . . ?
C5 C6 C7 N3 173.2(3) . . . . ?
C13 C8 C9 C10 -0.8(4) . . . . ?
N3 C8 C9 C10 173.7(2) . . . . ?
C13 C8 C9 C15 180.0(2) . . . . ?
N3 C8 C9 C15 -5.6(4) . . . . ?
C8 C9 C10 C11 -0.8(4) . . . . ?
C15 C9 C10 C11 178.5(3) . . . . ?
C9 C10 C11 C12 1.1(4) . . . . ?
C10 C11 C12 C13 0.2(5) . . . . ?
C11 C12 C13 C8 -1.7(4) . . . . ?
C11 C12 C13 C14 174.6(3) . . . . ?
C9 C8 C13 C12 2.0(4) . . . . ?
N3 C8 C13 C12 -172.5(2) . . . . ?
C9 C8 C13 C14 -174.2(3) . . . . ?
N3 C8 C13 C14 11.3(4) . . . . ?
C21 C16 C17 C18 -0.6(4) . . . . ?
N1 C16 C17 C18 -177.5(3) . . . . ?
C21 C16 C17 C23 179.7(3) . . . . ?
N1 C16 C17 C23 2.7(4) . . . . ?
C16 C17 C18 C19 -0.6(5) . . . . ?
C23 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C20 1.6(6) . . . . ?
C18 C19 C20 C21 -1.5(6) . . . . ?
C19 C20 C21 C16 0.3(5) . . . . ?
C19 C20 C21 C22 -178.8(3) . . . . ?
C17 C16 C21 C20 0.7(4) . . . . ?
N1 C16 C21 C20 177.7(3) . . . . ?
C17 C16 C21 C22 179.8(3) . . . . ?
N1 C16 C21 C22 -3.2(4) . . . . ?
N5 C24 C25 N4 -59.9(3) . . . . ?
O1 C1 N1 C16 -0.5(4) . . . . ?
C2 C1 N1 C16 -177.4(2) . . . . ?
O1 C1 N1 Cu1 -177.9(2) . . . . ?
C2 C1 N1 Cu1 5.1(3) . . . . ?
C17 C16 N1 C1 -66.4(4) . . . . ?
C21 C16 N1 C1 116.6(3) . . . . ?
C17 C16 N1 Cu1 110.8(3) . . . . ?
C21 C16 N1 Cu1 -66.2(3) . . . . ?
C3 C2 N2 C6 -4.9(4) . . . . ?
C1 C2 N2 C6 171.7(2) . . . . ?
C3 C2 N2 Cu1 168.2(2) . . . . ?
C1 C2 N2 Cu1 -15.2(3) . . . . ?
C5 C6 N2 C2 2.6(4) . . . . ?
C7 C6 N2 C2 -179.9(2) . . . . ?
C5 C6 N2 Cu1 -170.5(2) . . . . ?
C7 C6 N2 Cu1 7.1(3) . . . . ?
O2 C7 N3 C8 5.8(4) . . . . ?
C6 C7 N3 C8 -173.8(2) . . . . ?
O2 C7 N3 Cu1 179.4(2) . . . . ?
C6 C7 N3 Cu1 -0.2(3) . . . . ?
C13 C8 N3 C7 -121.9(3) . . . . ?
C9 C8 N3 C7 63.6(3) . . . . ?
C13 C8 N3 Cu1 65.0(3) . . . . ?
C9 C8 N3 Cu1 -109.5(3) . . . . ?
C24 C25 N4 Cu1 46.1(3) . . . . ?
C25 C24 N5 Cu1 41.0(2) . . . . ?

_refine_diff_density_max         0.415
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.059

####################################################################### 
# 
# 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_Complex5
_database_code_depnum_ccdc_archive 'CCDC 2008136'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
;
The crystal data of this complex were collected for several times after 
recrystalizations with the consideration of different solvents, Et2O diffusion,
vaporation and decreasing the temperature and so on. Finally, a large crystal 
was chosen for data collection and the diffraction data gave the best result 
on the solution of crystal structure, which is presented in this report. 

The poor data could be attributed to the asymmetric parts of allyl chain 
(CH2-CH=CH2) and the methyl group in the 2,6-position of phenyl rings, which 
led to strong disordered models in this structure with cis and trans conformational 
isomer presenting occypancies of 0.73 and 0.27, respectively, in the final 
refinement. The bond lengths, bond angles and the temperature factors of disordered
atoms were restrained by using commands of DFIX and DELU & SIMU. All the hydrogen 
atoms were added geometrically.
;

_chemical_name_common            '[Cu(NNN-pincer)-OH] (Me4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H26 Cu N3 O3, C4 H12 N'
_chemical_formula_sum            'C31 H38 Cu N4 O3'
_chemical_formula_weight         578.19

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

_cell_length_a                   18.1135(10)
_cell_length_b                   12.8871(6)
_cell_length_c                   12.7862(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2984.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3933
_cell_measurement_theta_min      4.1520
_cell_measurement_theta_max      72.0310

_exptl_crystal_description       cloumn
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_F_000             1220
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.325
_shelx_estimated_absorpt_T_min   0.529
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.33712
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            7395
_diffrn_reflns_av_unetI/netI     0.0551
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.210
_diffrn_reflns_theta_max         68.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.824
_diffrn_reflns_point_group_measured_fraction_full 0.827
_reflns_number_total             4557
_reflns_number_gt                3841
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.488
_reflns_Friedel_fraction_max     0.618
_reflns_Friedel_fraction_full    0.624

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
Refined as a 2-component inversion twin.
;

# start Validation Reply Form
_vrf_PLAT090_Complex5            
;
PROBLEM:  Poor Data / Parameter Ratio (Zmax > 18) ........       5.10 Note  
RESPONSE: This problem is derived from the extremly strong disordered 
          diffraction of whole molecule except for the cation Me4N+. The bond 
          lengths and angles of disordered models were restrained by using of 
          DFIX and the temperature factors of all the atoms were restrained by 
          commands DELU/SIMU. Same reason was applied to the ALERTs in the 
          following "Alert level C". 
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_Complex5            
;
PROBLEM:  D-H Without Acceptor      O3     -- H3A    ...     Please Check  
RESPONSE: There is no strong H bond acceptor (O/N) in an appropriate position
          for the hydrogen atoms of -OH group. Therefore, the hydrogen atoms
          was defined to point to one of phenyl rings of ligand. 
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+10.2500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.42(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4557
_refine_ls_number_parameters     600
_refine_ls_number_restraints     1402
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1262
_refine_ls_wR_factor_ref         0.3276
_refine_ls_wR_factor_gt          0.3111
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.63194(16) 0.2740(2) 0.47910(19) 0.0455(7) Uani 0.744(6) 1 d D U P A 1
O1 O 0.5989(6) 0.0037(7) 0.6373(8) 0.040(2) Uani 0.744(6) 1 d D U P A 1
O2 O 0.5885(7) 0.5488(7) 0.6293(9) 0.052(3) Uani 0.744(6) 1 d D U P A 1
O3 O 0.6583(7) 0.2706(9) 0.3383(8) 0.060(3) Uani 0.744(6) 1 d D U P A 1
H3A H 0.661986 0.208634 0.318527 0.090 Uiso 0.744(6) 1 calc R U P A 1
N1 N 0.6371(7) 0.1253(8) 0.5100(8) 0.043(2) Uani 0.744(6) 1 d D U P A 1
N3 N 0.6273(9) 0.4300(8) 0.5045(9) 0.056(2) Uani 0.744(6) 1 d D U P A 1
C1 C 0.6056(8) 0.0921(9) 0.6005(10) 0.040(2) Uani 0.744(6) 1 d D U P A 1
N2 N 0.5950(4) 0.2746(6) 0.6156(5) 0.0339(18) Uani 0.744(6) 1 d G U P A 1
C2 C 0.5799(5) 0.1813(5) 0.6658(6) 0.028(2) Uani 0.744(6) 1 d DG U P A 1
C3 C 0.5446(5) 0.1813(6) 0.7623(6) 0.037(2) Uani 0.744(6) 1 d G U P A 1
H3B H 0.534276 0.117517 0.796587 0.044 Uiso 0.744(6) 1 calc R U P A 1
C4 C 0.5244(5) 0.2746(7) 0.8086(5) 0.036(2) Uani 0.744(6) 1 d G U P A 1
H4A H 0.500208 0.274643 0.874585 0.044 Uiso 0.744(6) 1 calc R U P A 1
C5 C 0.5394(5) 0.3679(6) 0.7585(6) 0.036(2) Uani 0.744(6) 1 d G U P A 1
H5A H 0.525615 0.431716 0.790121 0.043 Uiso 0.744(6) 1 calc R U P A 1
C6 C 0.5748(5) 0.3679(5) 0.6619(6) 0.037(2) Uani 0.744(6) 1 d DG U P A 1
C7 C 0.6000(9) 0.4570(9) 0.5972(11) 0.044(2) Uani 0.744(6) 1 d D U P A 1
C8 C 0.6411(8) 0.5022(8) 0.4253(9) 0.068(3) Uani 0.744(6) 1 d G U P A 1
C9 C 0.7147(7) 0.5099(9) 0.3958(10) 0.077(3) Uani 0.744(6) 1 d DG U P A 1
C10 C 0.7353(7) 0.5776(11) 0.3163(11) 0.079(3) Uani 0.744(6) 1 d G U P A 1
H10A H 0.785597 0.582850 0.296125 0.095 Uiso 0.744(6) 1 calc R U P A 1
C11 C 0.6822(9) 0.6378(9) 0.2665(9) 0.086(4) Uani 0.744(6) 1 d G U P A 1
H11A H 0.696193 0.684118 0.212259 0.103 Uiso 0.744(6) 1 calc R U P A 1
C12 C 0.6085(8) 0.6302(9) 0.2961(9) 0.082(4) Uani 0.744(6) 1 d G U P A 1
H12A H 0.572221 0.671289 0.262070 0.098 Uiso 0.744(6) 1 calc R U P A 1
C13 C 0.5880(7) 0.5624(10) 0.3755(10) 0.078(3) Uani 0.744(6) 1 d G U P A 1
C14 C 0.5115(15) 0.5630(17) 0.395(2) 0.087(4) Uani 0.744(6) 1 d . U P A 1
H14A H 0.500303 0.514028 0.451865 0.130 Uiso 0.744(6) 1 calc R U P A 1
H14B H 0.496177 0.632948 0.416297 0.130 Uiso 0.744(6) 1 calc R U P A 1
H14C H 0.484866 0.542522 0.332023 0.130 Uiso 0.744(6) 1 calc R U P A 1
C15 C 0.7640(11) 0.4416(17) 0.4464(18) 0.082(3) Uani 0.744(6) 1 d D U P A 1
H15A H 0.747984 0.369228 0.433467 0.098 Uiso 0.744(6) 1 calc R U P A 1
H15B H 0.761717 0.453999 0.522768 0.098 Uiso 0.744(6) 1 calc R U P A 1
C16 C 0.8416(11) 0.4539(18) 0.4105(19) 0.091(4) Uani 0.744(6) 1 d D U P A 1
H16A H 0.853397 0.447402 0.338431 0.110 Uiso 0.744(6) 1 calc R U P A 1
C17 C 0.8964(14) 0.475(2) 0.482(2) 0.112(5) Uani 0.744(6) 1 d D U P A 1
H17A H 0.884524 0.481345 0.554352 0.134 Uiso 0.744(6) 1 calc R U P A 1
H17B H 0.946040 0.482801 0.459671 0.134 Uiso 0.744(6) 1 calc R U P A 1
C18 C 0.6730(10) 0.0494(10) 0.4429(11) 0.044(2) Uani 0.744(6) 1 d . U P A 1
C19 C 0.7466(12) 0.0477(12) 0.4360(12) 0.052(3) Uani 0.744(6) 1 d D U P A 1
C20 C 0.7843(12) -0.0185(13) 0.3664(13) 0.058(3) Uani 0.744(6) 1 d . U P A 1
H20A H 0.836567 -0.019264 0.360662 0.069 Uiso 0.744(6) 1 calc R U P A 1
C21 C 0.7382(12) -0.0839(13) 0.3056(14) 0.057(3) Uani 0.744(6) 1 d . U P A 1
H21A H 0.761070 -0.132608 0.260325 0.069 Uiso 0.744(6) 1 calc R U P A 1
C22 C 0.6675(11) -0.0811(11) 0.3082(13) 0.054(3) Uani 0.744(6) 1 d . U P A 1
H22A H 0.640794 -0.124694 0.261742 0.065 Uiso 0.744(6) 1 calc R U P A 1
C23 C 0.6261(11) -0.0141(11) 0.3792(12) 0.051(2) Uani 0.744(6) 1 d . U P A 1
C24 C 0.5511(12) -0.0115(15) 0.3844(15) 0.064(3) Uani 0.744(6) 1 d . U P A 1
H24A H 0.530479 -0.061051 0.334135 0.095 Uiso 0.744(6) 1 calc R U P A 1
H24B H 0.535208 -0.030271 0.455206 0.095 Uiso 0.744(6) 1 calc R U P A 1
H24C H 0.533675 0.058495 0.367706 0.095 Uiso 0.744(6) 1 calc R U P A 1
C25 C 0.7906(9) 0.1150(15) 0.5025(14) 0.064(3) Uani 0.744(6) 1 d D U P A 1
H25A H 0.768675 0.110570 0.573316 0.076 Uiso 0.744(6) 1 calc R U P A 1
H25B H 0.781882 0.186694 0.477673 0.076 Uiso 0.744(6) 1 calc R U P A 1
C26 C 0.8706(10) 0.1044(18) 0.516(2) 0.092(5) Uani 0.744(6) 1 d D U P A 1
H26A H 0.889978 0.038658 0.535419 0.111 Uiso 0.744(6) 1 calc R U P A 1
C27 C 0.9189(14) 0.186(2) 0.502(2) 0.105(5) Uani 0.744(6) 1 d D U P A 1
H27A H 0.900672 0.252317 0.483078 0.126 Uiso 0.744(6) 1 calc R U P A 1
H27B H 0.970343 0.175573 0.512001 0.126 Uiso 0.744(6) 1 calc R U P A 1
Cu1' Cu 0.6335(4) 0.2259(8) 0.4805(6) 0.0512(19) Uani 0.256(6) 1 d D U P A 2
O1' O 0.5912(19) -0.0480(19) 0.628(2) 0.046(4) Uani 0.256(6) 1 d D U P A 2
O2' O 0.595(2) 0.499(2) 0.635(3) 0.049(4) Uani 0.256(6) 1 d D U P A 2
O3' O 0.632(2) 0.236(2) 0.3334(15) 0.056(4) Uani 0.256(6) 1 d D U P A 2
H3'A H 0.632430 0.175745 0.307416 0.084 Uiso 0.256(6) 1 calc R U P A 2
N1' N 0.628(2) 0.0709(15) 0.5033(18) 0.048(3) Uani 0.256(6) 1 d D U P A 2
N3' N 0.636(2) 0.3808(16) 0.512(2) 0.056(3) Uani 0.256(6) 1 d D U P A 2
C1' C 0.602(3) 0.044(2) 0.598(3) 0.042(3) Uani 0.256(6) 1 d D U P A 2
N2' N 0.5984(14) 0.2259(16) 0.6190(13) 0.039(3) Uani 0.256(6) 1 d DG U P A 2
C2' C 0.5816(16) 0.1317(14) 0.6665(17) 0.036(3) Uani 0.256(6) 1 d DG U P A 2
C3' C 0.5449(16) 0.1303(16) 0.7619(18) 0.035(4) Uani 0.256(6) 1 d G U P A 2
H3'B H 0.533379 0.065960 0.794316 0.042 Uiso 0.256(6) 1 calc R U P A 2
C4' C 0.5249(14) 0.223(2) 0.8098(15) 0.035(4) Uani 0.256(6) 1 d G U P A 2
H4'A H 0.499751 0.221932 0.875001 0.042 Uiso 0.256(6) 1 calc R U P A 2
C5' C 0.5417(16) 0.3170(16) 0.7623(19) 0.037(3) Uani 0.256(6) 1 d G U P A 2
H5'A H 0.528024 0.380369 0.795075 0.045 Uiso 0.256(6) 1 calc R U P A 2
C6' C 0.5784(16) 0.3185(14) 0.6669(18) 0.038(3) Uani 0.256(6) 1 d DG U P A 2
C7' C 0.602(3) 0.410(2) 0.602(3) 0.047(3) Uani 0.256(6) 1 d D U P A 2
C8' C 0.673(2) 0.483(3) 0.442(3) 0.069(3) Uani 0.256(6) 1 d G U P A 2
C9' C 0.749(2) 0.493(3) 0.437(3) 0.078(3) Uani 0.256(6) 1 d DG U P A 2
C10' C 0.781(2) 0.556(3) 0.361(3) 0.081(4) Uani 0.256(6) 1 d G U P A 2
H10B H 0.833289 0.563046 0.357830 0.097 Uiso 0.256(6) 1 calc R U P A 2
C11' C 0.737(3) 0.609(3) 0.290(3) 0.081(4) Uani 0.256(6) 1 d G U P A 2
H11B H 0.758578 0.651675 0.238202 0.097 Uiso 0.256(6) 1 calc R U P A 2
C12' C 0.660(3) 0.598(3) 0.295(3) 0.079(4) Uani 0.256(6) 1 d G U P A 2
H12B H 0.630109 0.634277 0.246138 0.095 Uiso 0.256(6) 1 calc R U P A 2
C13' C 0.629(2) 0.535(3) 0.370(3) 0.075(4) Uani 0.256(6) 1 d G U P A 2
C14' C 0.533(4) 0.517(5) 0.380(5) 0.079(5) Uani 0.256(6) 1 d . U P A 2
H14D H 0.522199 0.470036 0.438204 0.119 Uiso 0.256(6) 1 calc R U P A 2
H14E H 0.508848 0.583903 0.391981 0.119 Uiso 0.256(6) 1 calc R U P A 2
H14F H 0.514539 0.486599 0.314637 0.119 Uiso 0.256(6) 1 calc R U P A 2
C15' C 0.786(4) 0.446(4) 0.505(5) 0.085(5) Uani 0.256(6) 1 d D U P A 2
H15C H 0.755700 0.453723 0.568492 0.102 Uiso 0.256(6) 1 calc R U P A 2
H15D H 0.828930 0.492750 0.515758 0.102 Uiso 0.256(6) 1 calc R U P A 2
C16' C 0.820(3) 0.341(4) 0.519(6) 0.094(5) Uani 0.256(6) 1 d D U P A 2
H16B H 0.791986 0.285398 0.547896 0.113 Uiso 0.256(6) 1 calc R U P A 2
C17' C 0.893(3) 0.328(6) 0.489(6) 0.106(6) Uani 0.256(6) 1 d D U P A 2
H17C H 0.920136 0.384087 0.459846 0.127 Uiso 0.256(6) 1 calc R U P A 2
H17D H 0.916323 0.261797 0.496451 0.127 Uiso 0.256(6) 1 calc R U P A 2
C18' C 0.6624(18) 0.012(2) 0.435(2) 0.053(3) Uani 0.256(6) 1 d G U P A 2
C19' C 0.6170(14) -0.054(2) 0.378(3) 0.056(3) Uani 0.256(6) 1 d DG U P A 2
C20' C 0.6474(19) -0.122(2) 0.306(3) 0.057(4) Uani 0.256(6) 1 d G U P A 2
H20B H 0.616336 -0.167378 0.267216 0.069 Uiso 0.256(6) 1 calc R U P A 2
C21' C 0.723(2) -0.124(2) 0.290(3) 0.059(4) Uani 0.256(6) 1 d G U P A 2
H21B H 0.744088 -0.169991 0.240163 0.070 Uiso 0.256(6) 1 calc R U P A 2
C22' C 0.7687(14) -0.057(3) 0.346(3) 0.057(4) Uani 0.256(6) 1 d G U P A 2
H22B H 0.820597 -0.058169 0.335255 0.068 Uiso 0.256(6) 1 calc R U P A 2
C23' C 0.7383(17) 0.011(2) 0.419(3) 0.055(3) Uani 0.256(6) 1 d G U P A 2
C24' C 0.771(4) 0.066(4) 0.453(4) 0.055(4) Uani 0.256(6) 1 d . U P A 2
H24D H 0.740992 0.107417 0.501570 0.083 Uiso 0.256(6) 1 calc R U P A 2
H24E H 0.811237 0.032880 0.490663 0.083 Uiso 0.256(6) 1 calc R U P A 2
H24F H 0.790949 0.111839 0.398435 0.083 Uiso 0.256(6) 1 calc R U P A 2
C25' C 0.5350(18) -0.053(3) 0.402(4) 0.064(4) Uani 0.256(6) 1 d D U P A 2
H25C H 0.528017 -0.065097 0.478050 0.077 Uiso 0.256(6) 1 calc R U P A 2
H25D H 0.515328 0.017160 0.386263 0.077 Uiso 0.256(6) 1 calc R U P A 2
C26' C 0.491(2) -0.132(4) 0.342(3) 0.071(6) Uani 0.256(6) 1 d D U P A 2
H26B H 0.488087 -0.126923 0.268029 0.085 Uiso 0.256(6) 1 calc R U P A 2
C27' C 0.454(3) -0.212(3) 0.391(4) 0.073(8) Uani 0.256(6) 1 d D U P A 2
H27C H 0.456305 -0.218837 0.464538 0.088 Uiso 0.256(6) 1 calc R U P A 2
H27D H 0.426977 -0.260820 0.350327 0.088 Uiso 0.256(6) 1 calc R U P A 2
N4 N 0.7131(4) 0.7586(7) 0.6351(6) 0.0420(19) Uani 1 1 d . . . . .
C28 C 0.7641(7) 0.8477(9) 0.6373(11) 0.055(3) Uani 1 1 d . . . . .
H28A H 0.735669 0.912311 0.640934 0.083 Uiso 1 1 calc R U . . .
H28B H 0.796245 0.842463 0.698770 0.083 Uiso 1 1 calc R U . . .
H28C H 0.794341 0.847682 0.573749 0.083 Uiso 1 1 calc R U . . .
C29 C 0.7547(8) 0.6621(9) 0.6297(11) 0.057(3) Uani 1 1 d . . . . .
H29A H 0.787729 0.657211 0.690276 0.086 Uiso 1 1 calc R U . . .
H29B H 0.720466 0.603245 0.630050 0.086 Uiso 1 1 calc R U . . .
H29C H 0.783987 0.660865 0.565281 0.086 Uiso 1 1 calc R U . . .
C30 C 0.6690(6) 0.7621(12) 0.7340(7) 0.056(3) Uani 1 1 d . . . . .
H30A H 0.641201 0.827278 0.737009 0.084 Uiso 1 1 calc R U . . .
H30B H 0.634591 0.703453 0.735572 0.084 Uiso 1 1 calc R U . . .
H30C H 0.702329 0.757908 0.794262 0.084 Uiso 1 1 calc R U . . .
C31 C 0.6628(7) 0.7685(12) 0.5451(7) 0.060(3) Uani 1 1 d . . . . .
H31A H 0.635501 0.833918 0.550353 0.090 Uiso 1 1 calc R U . . .
H31B H 0.691557 0.767921 0.480108 0.090 Uiso 1 1 calc R U . . .
H31C H 0.628036 0.710301 0.544876 0.090 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.863(10) . ?
Cu1 N2 1.869(6) . ?
Cu1 N1 1.958(11) . ?
Cu1 N3 2.038(10) . ?
O1 C1 1.239(14) . ?
O2 C7 1.270(13) . ?
O3 H3A 0.8400 . ?
N1 C1 1.359(14) . ?
N1 C18 1.455(17) . ?
N3 C7 1.331(15) . ?
N3 C8 1.398(14) . ?
C1 C2 1.495(12) . ?
N2 C2 1.3900 . ?
N2 C6 1.3900 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 H3B 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4A 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.487(13) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 C15 1.41(3) . ?
C10 C11 1.3900 . ?
C10 H10A 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.41(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.49(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.38(2) . ?
C16 H16A 0.9500 . ?
C17 H17A 0.9500 . ?
C17 H17B 0.9500 . ?
C18 C19 1.34(3) . ?
C18 C23 1.43(2) . ?
C19 C20 1.41(3) . ?
C19 C25 1.45(2) . ?
C20 C21 1.42(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.28(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.46(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.36(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.466(19) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.38(2) . ?
C26 H26A 0.9500 . ?
C27 H27A 0.9500 . ?
C27 H27B 0.9500 . ?
Cu1' N2' 1.882(15) . ?
Cu1' O3' 1.885(19) . ?
Cu1' N1' 2.021(19) . ?
Cu1' N3' 2.038(19) . ?
O1' C1' 1.26(2) . ?
O2' C7' 1.23(2) . ?
O3' H3'A 0.8400 . ?
N1' C18' 1.31(3) . ?
N1' C1' 1.34(2) . ?
N3' C7' 1.36(2) . ?
N3' C8' 1.72(4) . ?
C1' C2' 1.48(2) . ?
N2' C2' 1.3900 . ?
N2' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C3' C4' 1.3900 . ?
C3' H3'B 0.9500 . ?
C4' C5' 1.3900 . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.50(2) . ?
C8' C9' 1.3900 . ?
C8' C13' 1.3900 . ?
C9' C15' 1.26(6) . ?
C9' C10' 1.3900 . ?
C10' C11' 1.3900 . ?
C10' H10B 0.9500 . ?
C11' C12' 1.3900 . ?
C11' H11B 0.9500 . ?
C12' C13' 1.3900 . ?
C12' H12B 0.9500 . ?
C13' C14' 1.75(9) . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' C16' 1.49(3) . ?
C15' H15C 0.9900 . ?
C15' H15D 0.9900 . ?
C16' C17' 1.40(3) . ?
C16' H16B 0.9500 . ?
C17' H17C 0.9500 . ?
C17' H17D 0.9500 . ?
C18' C19' 1.3900 . ?
C18' C23' 1.3900 . ?
C19' C20' 1.3900 . ?
C19' C25' 1.52(3) . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9500 . ?
C21' C22' 1.3900 . ?
C21' H21B 0.9500 . ?
C22' C23' 1.3900 . ?
C22' H22B 0.9500 . ?
C23' C24' 1.02(7) . ?
C24' H24D 0.9800 . ?
C24' H24E 0.9800 . ?
C24' H24F 0.9800 . ?
C25' C26' 1.51(2) . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C26' C27' 1.37(2) . ?
C26' H26B 0.9500 . ?
C27' H27C 0.9500 . ?
C27' H27D 0.9500 . ?
N4 C29 1.455(15) . ?
N4 C31 1.474(12) . ?
N4 C28 1.474(15) . ?
N4 C30 1.497(12) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 . ?

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
O3 Cu1 N2 173.8(5) . . ?
O3 Cu1 N1 99.2(5) . . ?
N2 Cu1 N1 80.4(4) . . ?
O3 Cu1 N3 100.8(5) . . ?
N2 Cu1 N3 80.4(4) . . ?
N1 Cu1 N3 159.2(4) . . ?
Cu1 O3 H3A 109.5 . . ?
C1 N1 C18 118.5(10) . . ?
C1 N1 Cu1 117.4(8) . . ?
C18 N1 Cu1 124.1(8) . . ?
C7 N3 C8 122.5(10) . . ?
C7 N3 Cu1 114.5(8) . . ?
C8 N3 Cu1 122.3(8) . . ?
O1 C1 N1 130.9(11) . . ?
O1 C1 C2 117.6(10) . . ?
N1 C1 C2 111.3(9) . . ?
C2 N2 C6 120.0 . . ?
C2 N2 Cu1 119.9(4) . . ?
C6 N2 Cu1 119.7(4) . . ?
N2 C2 C3 120.0 . . ?
N2 C2 C1 110.2(7) . . ?
C3 C2 C1 129.8(7) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 N2 120.0 . . ?
C5 C6 C7 129.4(7) . . ?
N2 C6 C7 110.5(7) . . ?
O2 C7 N3 126.3(12) . . ?
O2 C7 C6 119.3(11) . . ?
N3 C7 C6 114.1(10) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N3 114.5(11) . . ?
C13 C8 N3 125.5(11) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 C15 123.9(12) . . ?
C8 C9 C15 115.9(12) . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C14 113.1(14) . . ?
C8 C13 C14 126.9(14) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 C16 112.9(18) . . ?
C9 C15 H15A 109.0 . . ?
C16 C15 H15A 109.0 . . ?
C9 C15 H15B 109.0 . . ?
C16 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
C17 C16 C15 120(2) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
C19 C18 C23 123.0(15) . . ?
C19 C18 N1 119.8(15) . . ?
C23 C18 N1 117.0(16) . . ?
C18 C19 C20 122.4(17) . . ?
C18 C19 C25 119.9(16) . . ?
C20 C19 C25 117.7(18) . . ?
C19 C20 C21 114.8(18) . . ?
C19 C20 H20A 122.6 . . ?
C21 C20 H20A 122.6 . . ?
C22 C21 C20 123.9(18) . . ?
C22 C21 H21A 118.0 . . ?
C20 C21 H21A 118.0 . . ?
C21 C22 C23 123.0(17) . . ?
C21 C22 H22A 118.5 . . ?
C23 C22 H22A 118.5 . . ?
C24 C23 C18 123.4(16) . . ?
C24 C23 C22 123.9(17) . . ?
C18 C23 C22 112.8(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 123.9(19) . . ?
C19 C25 H25A 106.4 . . ?
C26 C25 H25A 106.4 . . ?
C19 C25 H25B 106.4 . . ?
C26 C25 H25B 106.4 . . ?
H25A C25 H25B 106.4 . . ?
C27 C26 C25 123(2) . . ?
C27 C26 H26A 118.6 . . ?
C25 C26 H26A 118.6 . . ?
C26 C27 H27A 120.0 . . ?
C26 C27 H27B 120.0 . . ?
H27A C27 H27B 120.0 . . ?
N2' Cu1' O3' 159.2(15) . . ?
N2' Cu1' N1' 81.2(8) . . ?
O3' Cu1' N1' 102.1(10) . . ?
N2' Cu1' N3' 79.8(8) . . ?
O3' Cu1' N3' 97.5(10) . . ?
N1' Cu1' N3' 160.3(10) . . ?
Cu1' O3' H3'A 109.5 . . ?
C18' N1' C1' 128(2) . . ?
C18' N1' Cu1' 116(2) . . ?
C1' N1' Cu1' 114.0(15) . . ?
C7' N3' C8' 114.2(19) . . ?
C7' N3' Cu1' 115.1(16) . . ?
C8' N3' Cu1' 130.7(17) . . ?
O1' C1' N1' 125(2) . . ?
O1' C1' C2' 120(2) . . ?
N1' C1' C2' 115(2) . . ?
C2' N2' C6' 120.0 . . ?
C2' N2' Cu1' 119.0(11) . . ?
C6' N2' Cu1' 120.2(11) . . ?
C3' C2' N2' 120.0 . . ?
C3' C2' C1' 128.9(17) . . ?
N2' C2' C1' 110.9(16) . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3'B 120.0 . . ?
C4' C3' H3'B 120.0 . . ?
C3' C4' C5' 120.0 . . ?
C3' C4' H4'A 120.0 . . ?
C5' C4' H4'A 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C6' C5' H5'A 120.0 . . ?
C5' C6' N2' 120.0 . . ?
C5' C6' C7' 129.4(16) . . ?
N2' C6' C7' 110.6(16) . . ?
O2' C7' N3' 126(2) . . ?
O2' C7' C6' 121(2) . . ?
N3' C7' C6' 113(2) . . ?
C9' C8' C13' 120.0 . . ?
C9' C8' N3' 119(3) . . ?
C13' C8' N3' 119(3) . . ?
C15' C9' C8' 117(4) . . ?
C15' C9' C10' 123(4) . . ?
C8' C9' C10' 120.0 . . ?
C11' C10' C9' 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C12' C11' C10' 120.0 . . ?
C12' C11' H11B 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12B 120.0 . . ?
C11' C12' H12B 120.0 . . ?
C12' C13' C8' 120.0 . . ?
C12' C13' C14' 123(3) . . ?
C8' C13' C14' 117(3) . . ?
C13' C14' H14D 109.5 . . ?
C13' C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C13' C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C9' C15' C16' 138(5) . . ?
C9' C15' H15C 102.7 . . ?
C16' C15' H15C 102.7 . . ?
C9' C15' H15D 102.7 . . ?
C16' C15' H15D 102.7 . . ?
H15C C15' H15D 105.0 . . ?
C17' C16' C15' 118(4) . . ?
C17' C16' H16B 121.1 . . ?
C15' C16' H16B 121.2 . . ?
C16' C17' H17C 120.0 . . ?
C16' C17' H17D 120.0 . . ?
H17C C17' H17D 120.0 . . ?
N1' C18' C19' 115(3) . . ?
N1' C18' C23' 125(3) . . ?
C19' C18' C23' 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' C25' 122(2) . . ?
C18' C19' C25' 118(2) . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C20' C21' C22' 120.0 . . ?
C20' C21' H21B 120.0 . . ?
C22' C21' H21B 120.0 . . ?
C23' C22' C21' 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C24' C23' C22' 120(5) . . ?
C24' C23' C18' 120(5) . . ?
C22' C23' C18' 120.0 . . ?
C23' C24' H24D 109.5 . . ?
C23' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
C23' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
C26' C25' C19' 114(2) . . ?
C26' C25' H25C 108.7 . . ?
C19' C25' H25C 108.7 . . ?
C26' C25' H25D 108.7 . . ?
C19' C25' H25D 108.7 . . ?
H25C C25' H25D 107.6 . . ?
C27' C26' C25' 122(3) . . ?
C27' C26' H26B 118.9 . . ?
C25' C26' H26B 118.9 . . ?
C26' C27' H27C 120.0 . . ?
C26' C27' H27D 120.0 . . ?
H27C C27' H27D 120.0 . . ?
C29 N4 C31 110.9(10) . . ?
C29 N4 C28 110.0(9) . . ?
C31 N4 C28 109.6(10) . . ?
C29 N4 C30 110.0(9) . . ?
C31 N4 C30 109.1(8) . . ?
C28 N4 C30 107.1(9) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
C18 N1 C1 O1 -3(3) . . . . ?
Cu1 N1 C1 O1 177.6(14) . . . . ?
C18 N1 C1 C2 172.8(13) . . . . ?
Cu1 N1 C1 C2 -6.5(16) . . . . ?
N1 Cu1 N2 C2 -8.0(6) . . . . ?
N3 Cu1 N2 C2 179.9(7) . . . . ?
N1 Cu1 N2 C6 179.4(6) . . . . ?
N3 Cu1 N2 C6 7.3(6) . . . . ?
C6 N2 C2 C3 0.0 . . . . ?
Cu1 N2 C2 C3 -172.6(6) . . . . ?
C6 N2 C2 C1 179.1(10) . . . . ?
Cu1 N2 C2 C1 6.5(9) . . . . ?
O1 C1 C2 N2 176.8(11) . . . . ?
N1 C1 C2 N2 0.3(14) . . . . ?
O1 C1 C2 C3 -4.2(19) . . . . ?
N1 C1 C2 C3 179.3(9) . . . . ?
N2 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C4 -178.9(12) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 N2 0.0 . . . . ?
C4 C5 C6 C7 -176.3(13) . . . . ?
C2 N2 C6 C5 0.0 . . . . ?
Cu1 N2 C6 C5 172.6(6) . . . . ?
C2 N2 C6 C7 176.9(11) . . . . ?
Cu1 N2 C6 C7 -10.5(10) . . . . ?
C8 N3 C7 O2 -6(3) . . . . ?
Cu1 N3 C7 O2 -176.6(15) . . . . ?
C8 N3 C7 C6 167.9(14) . . . . ?
Cu1 N3 C7 C6 -2.8(19) . . . . ?
C5 C6 C7 O2 -1(2) . . . . ?
N2 C6 C7 O2 -177.7(13) . . . . ?
C5 C6 C7 N3 -175.4(11) . . . . ?
N2 C6 C7 N3 8.1(18) . . . . ?
C7 N3 C8 C9 117.8(16) . . . . ?
Cu1 N3 C8 C9 -72.2(14) . . . . ?
C7 N3 C8 C13 -63(2) . . . . ?
Cu1 N3 C8 C13 106.5(11) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
N3 C8 C9 C10 178.8(11) . . . . ?
C13 C8 C9 C15 -176.5(14) . . . . ?
N3 C8 C9 C15 2.3(14) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C15 C9 C10 C11 176.2(15) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C11 C12 C13 C14 -179.4(14) . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
N3 C8 C13 C12 -178.6(12) . . . . ?
C9 C8 C13 C14 179.3(16) . . . . ?
N3 C8 C13 C14 0.7(17) . . . . ?
C10 C9 C15 C16 3(2) . . . . ?
C8 C9 C15 C16 179.8(14) . . . . ?
C9 C15 C16 C17 124(2) . . . . ?
C1 N1 C18 C19 -107.8(15) . . . . ?
Cu1 N1 C18 C19 71.4(15) . . . . ?
C1 N1 C18 C23 78.2(17) . . . . ?
Cu1 N1 C18 C23 -102.6(13) . . . . ?
C23 C18 C19 C20 -1.3(15) . . . . ?
N1 C18 C19 C20 -175.0(13) . . . . ?
C23 C18 C19 C25 179.4(14) . . . . ?
N1 C18 C19 C25 5.8(16) . . . . ?
C18 C19 C20 C21 -0.8(15) . . . . ?
C25 C19 C20 C21 178.5(14) . . . . ?
C19 C20 C21 C22 3(2) . . . . ?
C20 C21 C22 C23 -4(3) . . . . ?
C19 C18 C23 C24 -178.8(14) . . . . ?
N1 C18 C23 C24 -5(2) . . . . ?
C19 C18 C23 C22 1.1(17) . . . . ?
N1 C18 C23 C22 174.9(11) . . . . ?
C21 C22 C23 C24 -178.7(17) . . . . ?
C21 C22 C23 C18 1(2) . . . . ?
C18 C19 C25 C26 167.2(16) . . . . ?
C20 C19 C25 C26 -12(2) . . . . ?
C19 C25 C26 C27 128(3) . . . . ?
C18' N1' C1' O1' -17(9) . . . . ?
Cu1' N1' C1' O1' 178(4) . . . . ?
C18' N1' C1' C2' 166(4) . . . . ?
Cu1' N1' C1' C2' 0(6) . . . . ?
O3' Cu1' N2' C2' 97(3) . . . . ?
N1' Cu1' N2' C2' -3.8(19) . . . . ?
N3' Cu1' N2' C2' -179(2) . . . . ?
O3' Cu1' N2' C6' -73(3) . . . . ?
N1' Cu1' N2' C6' -173.6(19) . . . . ?
N3' Cu1' N2' C6' 11.5(19) . . . . ?
C6' N2' C2' C3' 0.0 . . . . ?
Cu1' N2' C2' C3' -169.8(18) . . . . ?
C6' N2' C2' C1' 175(3) . . . . ?
Cu1' N2' C2' C1' 5(3) . . . . ?
O1' C1' C2' C3' -7(7) . . . . ?
N1' C1' C2' C3' 171(3) . . . . ?
O1' C1' C2' N2' 179(4) . . . . ?
N1' C1' C2' N2' -3(5) . . . . ?
N2' C2' C3' C4' 0.0 . . . . ?
C1' C2' C3' C4' -174(4) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' N2' 0.0 . . . . ?
C4' C5' C6' C7' -180(4) . . . . ?
C2' N2' C6' C5' 0.0 . . . . ?
Cu1' N2' C6' C5' 169.7(18) . . . . ?
C2' N2' C6' C7' 180(3) . . . . ?
Cu1' N2' C6' C7' -10(3) . . . . ?
C8' N3' C7' O2' 1(8) . . . . ?
Cu1' N3' C7' O2' -178(5) . . . . ?
C8' N3' C7' C6' -174(3) . . . . ?
Cu1' N3' C7' C6' 8(5) . . . . ?
C5' C6' C7' O2' 6(7) . . . . ?
N2' C6' C7' O2' -174(4) . . . . ?
C5' C6' C7' N3' -179(3) . . . . ?
N2' C6' C7' N3' 1(5) . . . . ?
C7' N3' C8' C9' 109(4) . . . . ?
Cu1' N3' C8' C9' -72(4) . . . . ?
C7' N3' C8' C13' -87(4) . . . . ?
Cu1' N3' C8' C13' 91(4) . . . . ?
C13' C8' C9' C15' 178(3) . . . . ?
N3' C8' C9' C15' -18(3) . . . . ?
C13' C8' C9' C10' 0.0 . . . . ?
N3' C8' C9' C10' 163(3) . . . . ?
C15' C9' C10' C11' -178(3) . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' C8' 0.0 . . . . ?
C11' C12' C13' C14' -179(2) . . . . ?
C9' C8' C13' C12' 0.0 . . . . ?
N3' C8' C13' C12' -163(3) . . . . ?
C9' C8' C13' C14' 179(2) . . . . ?
N3' C8' C13' C14' 16(3) . . . . ?
C8' C9' C15' C16' 87(8) . . . . ?
C10' C9' C15' C16' -94(8) . . . . ?
C9' C15' C16' C17' 93(10) . . . . ?
C1' N1' C18' C19' 77(5) . . . . ?
Cu1' N1' C18' C19' -118(2) . . . . ?
C1' N1' C18' C23' -101(5) . . . . ?
Cu1' N1' C18' C23' 64(3) . . . . ?
N1' C18' C19' C20' -178(3) . . . . ?
C23' C18' C19' C20' 0.0 . . . . ?
N1' C18' C19' C25' -1(3) . . . . ?
C23' C18' C19' C25' 177(3) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C25' C19' C20' C21' -177(3) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C24' -172(4) . . . . ?
C21' C22' C23' C18' 0.0 . . . . ?
N1' C18' C23' C24' -11(4) . . . . ?
C19' C18' C23' C24' 172(4) . . . . ?
N1' C18' C23' C22' 178(3) . . . . ?
C19' C18' C23' C22' 0.0 . . . . ?
C20' C19' C25' C26' 1(4) . . . . ?
C18' C19' C25' C26' -176(3) . . . . ?
C19' C25' C26' C27' 116(5) . . . . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.138

####################################################################### 
# 
# 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_Complex10
_database_code_depnum_ccdc_archive 'CCDC 2008139'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(N3-ligand)(DMF)](OTf)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H31 Cu N4 O2, C F3 S O3'
_chemical_formula_sum            'C28 H31 Cu F3 N4 O5 S'
_chemical_formula_weight         656.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   14.2458(2)
_cell_length_b                   8.57344(11)
_cell_length_c                   24.9685(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.1134(15)
_cell_angle_gamma                90
_cell_volume                     2957.48(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6829
_cell_measurement_theta_min      5.3870
_cell_measurement_theta_max      73.5660

_exptl_crystal_description       column
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.256
_shelx_estimated_absorpt_T_min   0.571
_shelx_estimated_absorpt_T_max   0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76840
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            11672
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.199
_diffrn_reflns_theta_max         70.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5675
_reflns_number_gt                4975
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0581P)²+6.9168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5675
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1219
_refine_ls_wR_factor_gt          0.1163
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.65377(3) 0.56678(4) 0.28646(2) 0.01351(12) Uani 1 1 d . . . . .
O1 O 0.40892(13) 0.8216(2) 0.22675(8) 0.0188(4) Uani 1 1 d . . . . .
O2 O 0.72186(13) 0.5507(2) 0.36289(7) 0.0189(4) Uani 1 1 d . . . . .
N1 N 0.53682(15) 0.6949(3) 0.28684(9) 0.0157(4) Uani 1 1 d . . . . .
N2 N 0.61422(15) 0.6194(3) 0.20957(9) 0.0148(4) Uani 1 1 d . . . . .
N3 N 0.77735(15) 0.5097(3) 0.26042(9) 0.0164(4) Uani 1 1 d . . . . .
N4 N 0.74786(16) 0.5998(3) 0.45429(9) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.48507(18) 0.7423(3) 0.23768(10) 0.0150(5) Uani 1 1 d . . . . .
C2 C 0.53084(18) 0.6940(3) 0.19175(11) 0.0154(5) Uani 1 1 d . . . . .
C3 C 0.4974(2) 0.7293(3) 0.13612(11) 0.0201(6) Uani 1 1 d . . . . .
H3A H 0.436983 0.780111 0.122678 0.024 Uiso 1 1 calc R U . . .
C4 C 0.5546(2) 0.6886(3) 0.10078(11) 0.0241(6) Uani 1 1 d . . . . .
H4A H 0.533014 0.711443 0.062516 0.029 Uiso 1 1 calc R U . . .
C5 C 0.6434(2) 0.6145(3) 0.12049(11) 0.0224(6) Uani 1 1 d . . . . .
H5A H 0.683392 0.588297 0.096420 0.027 Uiso 1 1 calc R U . . .
C6 C 0.67153(19) 0.5802(3) 0.17644(11) 0.0169(5) Uani 1 1 d . . . . .
C7 C 0.76650(19) 0.5173(3) 0.20797(11) 0.0180(5) Uani 1 1 d . . . . .
C8 C 0.8417(2) 0.4811(4) 0.17721(13) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.814389 0.496371 0.137568 0.045 Uiso 1 1 calc R U . . .
H8B H 0.897293 0.550747 0.189785 0.045 Uiso 1 1 calc R U . . .
H8C H 0.862760 0.372591 0.184112 0.045 Uiso 1 1 calc R U . . .
C9 C 0.87100(19) 0.4850(3) 0.29714(11) 0.0187(5) Uani 1 1 d . . . . .
C10 C 0.9305(2) 0.6160(4) 0.31114(13) 0.0273(6) Uani 1 1 d . . . . .
C11 C 1.0189(2) 0.5970(4) 0.34927(14) 0.0359(8) Uani 1 1 d . . . . .
H11A H 1.060637 0.684076 0.359529 0.043 Uiso 1 1 calc R U . . .
C12 C 1.0465(2) 0.4529(5) 0.37232(14) 0.0373(8) Uani 1 1 d . . . . .
H12A H 1.107618 0.441285 0.397813 0.045 Uiso 1 1 calc R U . . .
C13 C 0.9863(2) 0.3255(4) 0.35869(13) 0.0307(7) Uani 1 1 d . . . . .
H13A H 1.006135 0.227226 0.375162 0.037 Uiso 1 1 calc R U . . .
C14 C 0.8964(2) 0.3391(4) 0.32097(12) 0.0230(6) Uani 1 1 d . . . . .
C15 C 0.8301(2) 0.2020(4) 0.30667(14) 0.0316(7) Uani 1 1 d . . . . .
H15A H 0.860195 0.110494 0.327421 0.047 Uiso 1 1 calc R U . . .
H15B H 0.768714 0.224910 0.316211 0.047 Uiso 1 1 calc R U . . .
H15C H 0.817808 0.180881 0.266991 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8989(3) 0.7745(4) 0.28720(17) 0.0415(9) Uani 1 1 d . . . . .
H16A H 0.835228 0.765918 0.261261 0.062 Uiso 1 1 calc R U . . .
H16B H 0.894847 0.846485 0.317037 0.062 Uiso 1 1 calc R U . . .
H16C H 0.945987 0.813970 0.267737 0.062 Uiso 1 1 calc R U . . .
C17 C 0.50720(18) 0.7316(3) 0.33595(11) 0.0164(5) Uani 1 1 d . . . . .
C18 C 0.56496(19) 0.8342(3) 0.37388(11) 0.0186(5) Uani 1 1 d . . . . .
C19 C 0.5432(2) 0.8559(3) 0.42501(11) 0.0232(6) Uani 1 1 d . . . . .
H19A H 0.582141 0.923541 0.451495 0.028 Uiso 1 1 calc R U . . .
C20 C 0.4651(2) 0.7796(4) 0.43749(12) 0.0262(6) Uani 1 1 d . . . . .
H20A H 0.451053 0.795249 0.472386 0.031 Uiso 1 1 calc R U . . .
C21 C 0.4078(2) 0.6809(4) 0.39924(12) 0.0237(6) Uani 1 1 d . . . . .
H21A H 0.354174 0.630242 0.408047 0.028 Uiso 1 1 calc R U . . .
C22 C 0.42759(19) 0.6547(3) 0.34780(11) 0.0191(5) Uani 1 1 d . . . . .
C23 C 0.3638(2) 0.5495(3) 0.30625(12) 0.0238(6) Uani 1 1 d . . . . .
H23A H 0.388190 0.544614 0.272831 0.036 Uiso 1 1 calc R U . . .
H23B H 0.363980 0.444638 0.321905 0.036 Uiso 1 1 calc R U . . .
H23C H 0.297603 0.590577 0.296923 0.036 Uiso 1 1 calc R U . . .
C24 C 0.6488(2) 0.9197(3) 0.36011(12) 0.0218(6) Uani 1 1 d . . . . .
H24A H 0.653450 0.890765 0.322878 0.033 Uiso 1 1 calc R U . . .
H24B H 0.638293 1.032421 0.361657 0.033 Uiso 1 1 calc R U . . .
H24C H 0.708940 0.891433 0.386859 0.033 Uiso 1 1 calc R U . . .
C25 C 0.69347(19) 0.5527(3) 0.40668(11) 0.0176(5) Uani 1 1 d . . . . .
H25A H 0.629513 0.518555 0.405344 0.021 Uiso 1 1 calc R U . . .
C26 C 0.8461(2) 0.6581(4) 0.45983(12) 0.0262(6) Uani 1 1 d . . . . .
H26A H 0.874315 0.687129 0.498369 0.039 Uiso 1 1 calc R U . . .
H26B H 0.885724 0.576611 0.448691 0.039 Uiso 1 1 calc R U . . .
H26C H 0.844307 0.749811 0.436150 0.039 Uiso 1 1 calc R U . . .
C27 C 0.7108(2) 0.5978(3) 0.50396(11) 0.0238(6) Uani 1 1 d . . . . .
H27A H 0.760812 0.636583 0.535378 0.036 Uiso 1 1 calc R U . . .
H27B H 0.653482 0.664763 0.498367 0.036 Uiso 1 1 calc R U . . .
H27C H 0.693361 0.490883 0.511428 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1252(2) 0.8402(4) 0.51058(13) 0.0267(6) Uani 1 1 d . . . . .
F1 F 0.10394(16) 0.6951(2) 0.52338(11) 0.0502(6) Uani 1 1 d . . . . .
F2 F 0.04952(14) 0.8914(3) 0.47214(9) 0.0468(5) Uani 1 1 d . . . . .
F3 F 0.13296(14) 0.9285(2) 0.55540(8) 0.0345(4) Uani 1 1 d . . . . .
S1 S 0.23494(5) 0.84405(7) 0.48557(3) 0.01679(15) Uani 1 1 d . . . . .
O3 O 0.24677(16) 1.0079(2) 0.47546(9) 0.0282(5) Uani 1 1 d . . . . .
O4 O 0.20934(14) 0.7484(2) 0.43656(8) 0.0232(4) Uani 1 1 d . . . . .
O5 O 0.30751(14) 0.7787(2) 0.53043(8) 0.0252(4) Uani 1 1 d . . . . .


_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 N2 1.918(2) . ?
Cu1 O2 1.9233(18) . ?
Cu1 N1 1.998(2) . ?
Cu1 N3 2.078(2) . ?
Cu1 O1 2.2762(18) 2_645 ?
O1 C1 1.253(3) . ?
O2 C25 1.255(3) . ?
N1 C1 1.332(3) . ?
N1 C17 1.426(3) . ?
N2 C2 1.327(3) . ?
N2 C6 1.339(3) . ?
N3 C7 1.282(4) . ?
N3 C9 1.438(3) . ?
N4 C25 1.314(3) . ?
N4 C26 1.461(4) . ?
N4 C27 1.461(4) . ?
C1 C2 1.509(4) . ?
C2 C3 1.388(4) . ?
C3 C4 1.384(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.491(4) . ?
C7 C8 1.495(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C14 1.394(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.391(4) . ?
C10 C16 1.508(5) . ?
C11 C12 1.379(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.380(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.397(4) . ?
C13 H13A 0.9500 . ?
C14 C15 1.496(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.403(4) . ?
C17 C22 1.404(4) . ?
C18 C19 1.398(4) . ?
C18 C24 1.510(4) . ?
C19 C20 1.390(4) . ?
C19 H19A 0.9500 . ?
C20 C21 1.384(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.399(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.502(4) . ?
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 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 F2 1.331(4) . ?
C28 F3 1.333(4) . ?
C28 F1 1.337(4) . ?
C28 S1 1.820(3) . ?
S1 O5 1.440(2) . ?
S1 O4 1.444(2) . ?
S1 O3 1.444(2) . ?

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
N2 Cu1 O2 164.57(9) . . ?
N2 Cu1 N1 80.42(9) . . ?
O2 Cu1 N1 104.71(8) . . ?
N2 Cu1 N3 78.86(9) . . ?
O2 Cu1 N3 91.88(8) . . ?
N1 Cu1 N3 154.42(9) . . ?
N2 Cu1 O1 93.62(8) . 2_645 ?
O2 Cu1 O1 99.38(8) . 2_645 ?
N1 Cu1 O1 102.14(8) . 2_645 ?
N3 Cu1 O1 94.00(8) . 2_645 ?
C1 O1 Cu1 145.21(17) . 2_655 ?
C25 O2 Cu1 132.21(18) . . ?
C1 N1 C17 120.8(2) . . ?
C1 N1 Cu1 115.98(17) . . ?
C17 N1 Cu1 123.20(16) . . ?
C2 N2 C6 123.0(2) . . ?
C2 N2 Cu1 118.00(18) . . ?
C6 N2 Cu1 118.99(18) . . ?
C7 N3 C9 121.4(2) . . ?
C7 N3 Cu1 114.03(18) . . ?
C9 N3 Cu1 124.06(17) . . ?
C25 N4 C26 122.1(2) . . ?
C25 N4 C27 120.6(2) . . ?
C26 N4 C27 117.3(2) . . ?
O1 C1 N1 128.4(2) . . ?
O1 C1 C2 119.7(2) . . ?
N1 C1 C2 111.9(2) . . ?
N2 C2 C3 120.1(2) . . ?
N2 C2 C1 113.3(2) . . ?
C3 C2 C1 126.5(2) . . ?
C4 C3 C2 118.1(3) . . ?
C4 C3 H3A 120.9 . . ?
C2 C3 H3A 120.9 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
N2 C6 C5 119.9(2) . . ?
N2 C6 C7 112.1(2) . . ?
C5 C6 C7 127.6(2) . . ?
N3 C7 C6 115.2(2) . . ?
N3 C7 C8 126.2(3) . . ?
C6 C7 C8 118.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 122.4(3) . . ?
C14 C9 N3 120.5(2) . . ?
C10 C9 N3 116.9(3) . . ?
C11 C10 C9 117.9(3) . . ?
C11 C10 C16 120.7(3) . . ?
C9 C10 C16 121.3(3) . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 120.6(3) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C12 C13 C14 120.9(3) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C9 C14 C13 117.5(3) . . ?
C9 C14 C15 121.3(3) . . ?
C13 C14 C15 121.1(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 121.5(2) . . ?
C18 C17 N1 118.1(2) . . ?
C22 C17 N1 120.1(2) . . ?
C19 C18 C17 118.4(3) . . ?
C19 C18 C24 120.5(3) . . ?
C17 C18 C24 121.1(2) . . ?
C20 C19 C18 120.7(3) . . ?
C20 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 H20A 119.9 . . ?
C19 C20 H20A 119.9 . . ?
C20 C21 C22 121.0(3) . . ?
C20 C21 H21A 119.5 . . ?
C22 C21 H21A 119.5 . . ?
C21 C22 C17 118.2(3) . . ?
C21 C22 C23 120.5(3) . . ?
C17 C22 C23 121.3(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O2 C25 N4 123.2(3) . . ?
O2 C25 H25A 118.4 . . ?
N4 C25 H25A 118.4 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N4 C27 H27A 109.5 . . ?
N4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F2 C28 F3 107.8(2) . . ?
F2 C28 F1 106.8(3) . . ?
F3 C28 F1 107.8(3) . . ?
F2 C28 S1 111.0(2) . . ?
F3 C28 S1 112.0(2) . . ?
F1 C28 S1 111.2(2) . . ?
O5 S1 O4 115.05(12) . . ?
O5 S1 O3 114.98(13) . . ?
O4 S1 O3 114.84(13) . . ?
O5 S1 C28 103.89(14) . . ?
O4 S1 C28 102.71(13) . . ?
O3 S1 C28 102.95(14) . . ?

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 O1 C1 N1 91.8(4) 2_655 . . . ?
Cu1 O1 C1 C2 -85.8(3) 2_655 . . . ?
C17 N1 C1 O1 0.9(4) . . . . ?
Cu1 N1 C1 O1 179.2(2) . . . . ?
C17 N1 C1 C2 178.6(2) . . . . ?
Cu1 N1 C1 C2 -3.1(3) . . . . ?
C6 N2 C2 C3 2.6(4) . . . . ?
Cu1 N2 C2 C3 -177.59(19) . . . . ?
C6 N2 C2 C1 -173.1(2) . . . . ?
Cu1 N2 C2 C1 6.7(3) . . . . ?
O1 C1 C2 N2 175.8(2) . . . . ?
N1 C1 C2 N2 -2.1(3) . . . . ?
O1 C1 C2 C3 0.4(4) . . . . ?
N1 C1 C2 C3 -177.5(2) . . . . ?
N2 C2 C3 C4 -1.8(4) . . . . ?
C1 C2 C3 C4 173.4(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C3 C4 C5 C6 1.3(4) . . . . ?
C2 N2 C6 C5 -1.5(4) . . . . ?
Cu1 N2 C6 C5 178.8(2) . . . . ?
C2 N2 C6 C7 172.2(2) . . . . ?
Cu1 N2 C6 C7 -7.6(3) . . . . ?
C4 C5 C6 N2 -0.5(4) . . . . ?
C4 C5 C6 C7 -173.1(3) . . . . ?
C9 N3 C7 C6 -166.0(2) . . . . ?
Cu1 N3 C7 C6 5.8(3) . . . . ?
C9 N3 C7 C8 9.0(4) . . . . ?
Cu1 N3 C7 C8 -179.2(2) . . . . ?
N2 C6 C7 N3 0.6(3) . . . . ?
C5 C6 C7 N3 173.7(3) . . . . ?
N2 C6 C7 C8 -174.8(3) . . . . ?
C5 C6 C7 C8 -1.8(4) . . . . ?
C7 N3 C9 C14 -103.5(3) . . . . ?
Cu1 N3 C9 C14 85.5(3) . . . . ?
C7 N3 C9 C10 82.0(3) . . . . ?
Cu1 N3 C9 C10 -89.0(3) . . . . ?
C14 C9 C10 C11 1.6(4) . . . . ?
N3 C9 C10 C11 176.0(3) . . . . ?
C14 C9 C10 C16 -176.4(3) . . . . ?
N3 C9 C10 C16 -2.0(4) . . . . ?
C9 C10 C11 C12 0.1(5) . . . . ?
C16 C10 C11 C12 178.1(3) . . . . ?
C10 C11 C12 C13 -1.1(5) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C10 C9 C14 C13 -2.2(4) . . . . ?
N3 C9 C14 C13 -176.4(3) . . . . ?
C10 C9 C14 C15 178.0(3) . . . . ?
N3 C9 C14 C15 3.8(4) . . . . ?
C12 C13 C14 C9 1.1(4) . . . . ?
C12 C13 C14 C15 -179.1(3) . . . . ?
C1 N1 C17 C18 -112.7(3) . . . . ?
Cu1 N1 C17 C18 69.2(3) . . . . ?
C1 N1 C17 C22 73.3(3) . . . . ?
Cu1 N1 C17 C22 -104.9(2) . . . . ?
C22 C17 C18 C19 1.6(4) . . . . ?
N1 C17 C18 C19 -172.3(2) . . . . ?
C22 C17 C18 C24 -178.3(2) . . . . ?
N1 C17 C18 C24 7.8(4) . . . . ?
C17 C18 C19 C20 -1.1(4) . . . . ?
C24 C18 C19 C20 178.9(3) . . . . ?
C18 C19 C20 C21 -0.1(4) . . . . ?
C19 C20 C21 C22 0.7(4) . . . . ?
C20 C21 C22 C17 -0.1(4) . . . . ?
C20 C21 C22 C23 -178.9(3) . . . . ?
C18 C17 C22 C21 -1.0(4) . . . . ?
N1 C17 C22 C21 172.8(2) . . . . ?
C18 C17 C22 C23 177.8(2) . . . . ?
N1 C17 C22 C23 -8.4(4) . . . . ?
Cu1 O2 C25 N4 -152.8(2) . . . . ?
C26 N4 C25 O2 1.6(4) . . . . ?
C27 N4 C25 O2 -179.4(2) . . . . ?
F2 C28 S1 O5 -177.2(2) . . . . ?
F3 C28 S1 O5 62.2(2) . . . . ?
F1 C28 S1 O5 -58.4(3) . . . . ?
F2 C28 S1 O4 -57.0(2) . . . . ?
F3 C28 S1 O4 -177.6(2) . . . . ?
F1 C28 S1 O4 61.8(3) . . . . ?
F2 C28 S1 O3 62.6(2) . . . . ?
F3 C28 S1 O3 -58.0(2) . . . . ?
F1 C28 S1 O3 -178.6(2) . . . . ?

_refine_diff_density_max         0.666
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.081

####################################################################### 
# 
# 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_Complex6
_database_code_depnum_ccdc_archive 'CCDC 2008137'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
; 
The asymmetric of methyland allyl groups in 2,6-positions of phenyl ring led to 
conformational isomer disorder with occypancies of 0.60 and 0.40 in this structure.
The final refinement of disordered model of cation Me4N+ gave occupancies of 0.54 
and 0.46. The DMF molecule was located in a symmetric position so that the 
occupancies of this molecule were set to half manually. The bond lengths, bond angles
and the temperature factors of disordered DMF were restrained by using commands of 
DFIX and DELU & SIMU. The temperature of other disordered atoms was avaraged by 
DELU & SIMU commands only. All the hydrogen atoms were added geometrically. 
;
_chemical_name_common            '[Cu(NNN-ligand)]2 (Me4N)2 DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H50 Cu2 N6 O4, C3 H7 N O, 2(C4 H12 N)'
_chemical_formula_sum            'C65 H81 Cu2 N9 O5'
_chemical_formula_weight         1195.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           20
_space_group_name_H-M_alt        'C 2 2 21'
_space_group_name_Hall           'C 2c 2'

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

_cell_length_a                   13.7621(4)
_cell_length_b                   21.9194(4)
_cell_length_c                   19.9436(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6016.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4421
_cell_measurement_theta_min      3.7620
_cell_measurement_theta_max      72.7820

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             2528
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    1.324
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95339
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            7957
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.793
_diffrn_reflns_theta_max         70.979
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.872
_diffrn_reflns_point_group_measured_fraction_full 0.888
_reflns_number_total             5070
_reflns_number_gt                4721
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.592
_reflns_Friedel_fraction_max     0.721
_reflns_Friedel_fraction_full    0.752

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT090_Complex6            
;
PROBLEM:  Poor Data / Parameter Ratio (Zmax > 18) ........       7.21 Note 
RESPONSE: This problem was derived from the poor quality crystal which led to 
          disordered model of 2-methyl-6-allyl-phenyl rings, cation Me4N+ and
          solvate molecules of DMF. Same reason was applied to the next ALERT. 
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0944P)²+5.6351P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 1665 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.021(14)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5070
_refine_ls_number_parameters     444
_refine_ls_number_restraints     606
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0538
_refine_ls_wR_factor_ref         0.1511
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.87189(6) 0.58551(3) 0.34534(4) 0.0520(2) Uani 1 1 d . . . . .
N1 N 0.9930(3) 0.64407(16) 0.33872(19) 0.0435(8) Uani 1 1 d . . . . .
N2 N 0.8104(4) 0.66185(18) 0.3817(2) 0.0504(10) Uani 1 1 d . . . . .
N3 N 0.8363(4) 0.55640(17) 0.2469(2) 0.0512(10) Uani 1 1 d . . . . .
O1 O 0.8419(3) 0.76430(16) 0.3984(2) 0.0620(10) Uani 1 1 d . . . . .
O2 O 0.8785(4) 0.53974(17) 0.13622(18) 0.0657(11) Uani 1 1 d . . . . .
C1 C 0.8639(4) 0.7113(2) 0.3789(2) 0.0493(11) Uani 1 1 d . . . . .
C2 C 0.9638(4) 0.70195(19) 0.3496(2) 0.0442(9) Uani 1 1 d . . . . .
C3 C 1.0235(4) 0.7518(2) 0.3379(3) 0.0509(11) Uani 1 1 d . . . . .
H3A H 1.001244 0.791953 0.346992 0.061 Uiso 1 1 calc R U . . .
C4 C 1.1157(5) 0.7421(2) 0.3128(3) 0.0538(12) Uani 1 1 d . . . . .
H4A H 1.157672 0.775562 0.304099 0.065 Uiso 1 1 calc R U . . .
C5 C 1.1458(4) 0.6833(2) 0.3006(2) 0.0507(11) Uani 1 1 d . . . . .
H5A H 1.208458 0.675899 0.282305 0.061 Uiso 1 1 calc R U . . .
C6 C 1.0838(4) 0.6346(2) 0.3153(2) 0.0451(10) Uani 1 1 d . . . . .
C7 C 0.7242(5) 0.6644(3) 0.4203(3) 0.0588(7) Uani 0.591(9) 1 d . U P A 1
C8 C 0.6341(5) 0.6605(3) 0.3902(3) 0.0641(7) Uani 0.591(9) 1 d . U P A 1
C9 C 0.5489(5) 0.6607(3) 0.4284(3) 0.0648(7) Uani 0.591(9) 1 d . U P A 1
H9A H 0.487304 0.658425 0.407062 0.078 Uiso 0.591(9) 1 calc R U P A 1
C10 C 0.5554(5) 0.6643(3) 0.4983(3) 0.0637(8) Uani 0.591(9) 1 d . U P A 1
H10A H 0.498103 0.665633 0.524904 0.076 Uiso 0.591(9) 1 calc R U P A 1
C11 C 0.6450(5) 0.6658(3) 0.5280(3) 0.0619(7) Uani 0.591(9) 1 d . U P A 1
H11A H 0.649088 0.667025 0.575539 0.074 Uiso 0.591(9) 1 calc R U P A 1
C12 C 0.7296(5) 0.6657(3) 0.4908(3) 0.0602(7) Uani 0.591(9) 1 d . U P A 1
C13 C 0.8268(5) 0.6667(3) 0.5254(3) 0.0651(8) Uani 0.591(9) 1 d . U P A 1
H13A H 0.878667 0.666434 0.491682 0.098 Uiso 0.591(9) 1 calc R U P A 1
H13B H 0.832102 0.703580 0.552835 0.098 Uiso 0.591(9) 1 calc R U P A 1
H13C H 0.832981 0.630581 0.554070 0.098 Uiso 0.591(9) 1 calc R U P A 1
C14 C 0.6265(6) 0.6597(3) 0.3139(3) 0.0714(9) Uani 0.591(9) 1 d . U P A 1
H14A H 0.560988 0.646186 0.299773 0.086 Uiso 0.591(9) 1 calc R U P A 1
H14B H 0.675181 0.631389 0.294599 0.086 Uiso 0.591(9) 1 calc R U P A 1
C15 C 0.6470(10) 0.7293(6) 0.2885(6) 0.0795(15) Uani 0.591(9) 1 d . U P A 1
H15A H 0.698998 0.750987 0.308737 0.095 Uiso 0.591(9) 1 calc R U P A 1
C16 C 0.5964(12) 0.7572(8) 0.2419(7) 0.093(2) Uani 0.591(9) 1 d . U P A 1
H16A H 0.543911 0.736819 0.220605 0.112 Uiso 0.591(9) 1 calc R U P A 1
H16B H 0.612296 0.797861 0.229511 0.112 Uiso 0.591(9) 1 calc R U P A 1
C7' C 0.7242(5) 0.6644(3) 0.4203(3) 0.0588(7) Uani 0.409(9) 1 d . U P A 2
C8' C 0.7296(5) 0.6657(3) 0.4908(3) 0.0602(7) Uani 0.409(9) 1 d . U P A 2
C9' C 0.6450(5) 0.6658(3) 0.5280(3) 0.0619(7) Uani 0.409(9) 1 d . U P A 2
H9'A H 0.649088 0.667025 0.575539 0.074 Uiso 0.409(9) 1 calc R U P A 2
C10' C 0.5554(5) 0.6643(3) 0.4983(3) 0.0637(8) Uani 0.409(9) 1 d . U P A 2
H10B H 0.498103 0.665633 0.524904 0.076 Uiso 0.409(9) 1 calc R U P A 2
C11' C 0.5489(5) 0.6607(3) 0.4284(3) 0.0648(7) Uani 0.409(9) 1 d . U P A 2
H11B H 0.487304 0.658425 0.407062 0.078 Uiso 0.409(9) 1 calc R U P A 2
C12' C 0.6341(5) 0.6605(3) 0.3902(3) 0.0641(7) Uani 0.409(9) 1 d . U P A 2
C13' C 0.6265(6) 0.6597(3) 0.3139(3) 0.0714(9) Uani 0.409(9) 1 d . U P A 2
H13D H 0.558086 0.656782 0.300690 0.107 Uiso 0.409(9) 1 calc R U P A 2
H13E H 0.654553 0.697292 0.295649 0.107 Uiso 0.409(9) 1 calc R U P A 2
H13F H 0.662137 0.624439 0.296214 0.107 Uiso 0.409(9) 1 calc R U P A 2
C14' C 0.8268(5) 0.6667(3) 0.5254(3) 0.0651(8) Uani 0.409(9) 1 d . U P A 2
H14C H 0.825812 0.634516 0.560228 0.078 Uiso 0.409(9) 1 calc R U P A 2
H14D H 0.876316 0.654512 0.491908 0.078 Uiso 0.409(9) 1 calc R U P A 2
C15' C 0.8588(13) 0.7197(8) 0.5554(8) 0.0703(15) Uani 0.409(9) 1 d . U P A 2
H15B H 0.868681 0.753674 0.526641 0.084 Uiso 0.409(9) 1 calc R U P A 2
C16' C 0.8765(14) 0.7279(8) 0.6172(8) 0.074(2) Uani 0.409(9) 1 d . U P A 2
H16C H 0.867806 0.695456 0.648117 0.089 Uiso 0.409(9) 1 calc R U P A 2
H16D H 0.898335 0.766620 0.632438 0.089 Uiso 0.409(9) 1 calc R U P A 2
C17 C 0.8764(4) 0.5705(2) 0.1891(2) 0.0503(11) Uani 1 1 d . . . . .
C18 C 0.7758(5) 0.5035(2) 0.2469(3) 0.0578(9) Uani 1 1 d . U . . .
C19 C 0.8031(5) 0.4528(2) 0.2852(3) 0.0613(9) Uani 1 1 d . U . . .
C20 C 0.7391(6) 0.4035(3) 0.2895(3) 0.0715(11) Uani 1 1 d . U . . .
H20A H 0.756523 0.369008 0.315711 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6505(6) 0.4040(3) 0.2562(4) 0.0788(12) Uani 1 1 d . U . . .
H21A H 0.608011 0.370057 0.259629 0.095 Uiso 1 1 calc R U . . .
C22 C 0.6244(6) 0.4537(3) 0.2181(3) 0.0747(11) Uani 1 1 d . U . . .
H22A H 0.563590 0.453700 0.195528 0.090 Uiso 1 1 calc R U . . .
C23 C 0.6857(5) 0.5041(3) 0.2122(3) 0.0644(10) Uani 1 1 d . U . . .
C24 C 0.6554(5) 0.5571(3) 0.1710(3) 0.0663(12) Uani 1 1 d . U . . .
H24A H 0.706328 0.588329 0.172106 0.099 Uiso 1 1 calc R U . . .
H24B H 0.644912 0.543887 0.124598 0.099 Uiso 1 1 calc R U . . .
H24C H 0.594924 0.574107 0.188987 0.099 Uiso 1 1 calc R U . . .
C25 C 0.8985(5) 0.4534(2) 0.3217(3) 0.0626(10) Uani 1 1 d . U . . .
H25A H 0.950556 0.463344 0.289202 0.075 Uiso 1 1 calc R U . . .
H25B H 0.911389 0.411767 0.338880 0.075 Uiso 1 1 calc R U . . .
C26 C 0.9046(6) 0.4980(2) 0.3799(3) 0.0659(11) Uani 1 1 d . U . . .
H26A H 0.963906 0.494531 0.408610 0.079 Uiso 1 1 calc R U . . .
C27 C 0.8226(6) 0.5192(3) 0.4114(3) 0.0714(13) Uani 1 1 d . U . . .
H27A H 0.828749 0.528550 0.459803 0.086 Uiso 1 1 calc R U . . .
H27B H 0.760662 0.498865 0.399639 0.086 Uiso 1 1 calc R U . . .
N4 N 0.1653(4) 0.3725(2) 0.4549(3) 0.0679(8) Uani 0.535(7) 1 d . U P B 1
C28 C 0.0809(10) 0.4191(6) 0.4694(7) 0.0677(14) Uani 0.535(7) 1 d . U P B 1
H28A H 0.018069 0.398809 0.463383 0.102 Uiso 0.535(7) 1 calc R U P B 1
H28B H 0.086258 0.434011 0.515614 0.102 Uiso 0.535(7) 1 calc R U P B 1
H28C H 0.085767 0.453616 0.438318 0.102 Uiso 0.535(7) 1 calc R U P B 1
C29 C 0.2546(10) 0.3991(6) 0.4628(7) 0.0708(12) Uani 0.535(7) 1 d . U P B 1
H29A H 0.256943 0.437293 0.437240 0.106 Uiso 0.535(7) 1 calc R U P B 1
H29B H 0.265722 0.407740 0.510364 0.106 Uiso 0.535(7) 1 calc R U P B 1
H29C H 0.305076 0.371347 0.446321 0.106 Uiso 0.535(7) 1 calc R U P B 1
C30 C 0.1513(10) 0.3629(5) 0.3776(6) 0.0694(12) Uani 0.535(7) 1 d . U P B 1
H30A H 0.087984 0.343838 0.369317 0.104 Uiso 0.535(7) 1 calc R U P B 1
H30B H 0.154115 0.402414 0.354762 0.104 Uiso 0.535(7) 1 calc R U P B 1
H30C H 0.202950 0.336360 0.360498 0.104 Uiso 0.535(7) 1 calc R U P B 1
C31 C 0.1460(10) 0.3174(5) 0.4870(6) 0.0685(12) Uani 0.535(7) 1 d . U P B 1
H31A H 0.079593 0.304381 0.476579 0.103 Uiso 0.535(7) 1 calc R U P B 1
H31B H 0.192063 0.286401 0.471560 0.103 Uiso 0.535(7) 1 calc R U P B 1
H31C H 0.152708 0.322794 0.535604 0.103 Uiso 0.535(7) 1 calc R U P B 1
N4' N 0.1653(4) 0.3725(2) 0.4549(3) 0.0679(8) Uani 0.465(7) 1 d . U P B 2
C28' C 0.1170(13) 0.4244(7) 0.4874(8) 0.0704(14) Uani 0.465(7) 1 d . U P B 2
H28D H 0.163694 0.457642 0.493528 0.106 Uiso 0.465(7) 1 calc R U P B 2
H28E H 0.063072 0.438446 0.459283 0.106 Uiso 0.465(7) 1 calc R U P B 2
H28F H 0.091828 0.411622 0.531228 0.106 Uiso 0.465(7) 1 calc R U P B 2
C29' C 0.2416(12) 0.3445(6) 0.5107(8) 0.0685(13) Uani 0.465(7) 1 d . U P B 2
H29D H 0.288089 0.376158 0.523897 0.103 Uiso 0.465(7) 1 calc R U P B 2
H29E H 0.205383 0.330755 0.550197 0.103 Uiso 0.465(7) 1 calc R U P B 2
H29F H 0.276703 0.309908 0.491104 0.103 Uiso 0.465(7) 1 calc R U P B 2
C30' C 0.2255(12) 0.3907(6) 0.4005(8) 0.0700(13) Uani 0.465(7) 1 d . U P B 2
H30D H 0.263490 0.426574 0.413493 0.105 Uiso 0.465(7) 1 calc R U P B 2
H30E H 0.269596 0.357220 0.388777 0.105 Uiso 0.465(7) 1 calc R U P B 2
H30F H 0.184856 0.400707 0.361662 0.105 Uiso 0.465(7) 1 calc R U P B 2
C31' C 0.1061(12) 0.3209(7) 0.4429(8) 0.0705(13) Uani 0.465(7) 1 d . U P B 2
H31D H 0.067550 0.311947 0.483008 0.106 Uiso 0.465(7) 1 calc R U P B 2
H31E H 0.062550 0.329187 0.405111 0.106 Uiso 0.465(7) 1 calc R U P B 2
H31F H 0.147290 0.285699 0.432225 0.106 Uiso 0.465(7) 1 calc R U P B 2
N5 N 0.5223(7) 0.500(2) 0.4953(10) 0.0763(19) Uani 0.5 1 d D U P C -1
O3 O 0.3603(7) 0.5216(5) 0.4917(6) 0.086(2) Uani 0.5 1 d D U P C -1
C32 C 0.4371(8) 0.5175(7) 0.5203(7) 0.081(2) Uani 0.5 1 d D U P C -1
H32A H 0.436875 0.528013 0.566533 0.097 Uiso 0.5 1 calc R U P C -1
C33 C 0.5319(12) 0.4828(7) 0.4263(6) 0.080(3) Uani 0.5 1 d D U P C -1
H33A H 0.599436 0.471352 0.417135 0.120 Uiso 0.5 1 calc R U P C -1
H33B H 0.489234 0.448047 0.416864 0.120 Uiso 0.5 1 calc R U P C -1
H33C H 0.513544 0.517281 0.397695 0.120 Uiso 0.5 1 calc R U P C -1
C34 C 0.6092(9) 0.5008(7) 0.5340(7) 0.078(3) Uani 0.5 1 d D U P C -1
H34A H 0.663509 0.486299 0.506508 0.117 Uiso 0.5 1 calc R U P C -1
H34B H 0.622327 0.542612 0.548943 0.117 Uiso 0.5 1 calc R U P C -1
H34C H 0.601534 0.474223 0.573095 0.117 Uiso 0.5 1 calc R U P C -1


_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 N2 2.011(4) . ?
Cu1 C27 2.076(6) . ?
Cu1 C26 2.088(5) . ?
Cu1 N1 2.108(4) . ?
Cu1 N3 2.122(5) . ?
N1 C2 1.348(6) . ?
N1 C6 1.350(7) . ?
N2 C1 1.312(7) . ?
N2 C7' 1.416(8) . ?
N2 C7 1.416(8) . ?
N3 C17 1.314(7) . ?
N3 C18 1.427(7) . ?
O1 C1 1.262(6) . ?
O2 C17 1.252(6) . ?
C1 C2 1.509(8) . ?
C2 C3 1.386(7) . ?
C3 C4 1.380(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.375(7) . ?
C4 H4A 0.9500 . ?
C5 C6 1.399(7) . ?
C5 H5A 0.9500 . ?
C6 C17 1.510(6) 4_755 ?
C7 C8 1.381(10) . ?
C7 C12 1.408(8) . ?
C8 C9 1.397(10) . ?
C8 C14 1.525(8) . ?
C9 C10 1.400(9) . ?
C9 H9A 0.9500 . ?
C10 C11 1.369(10) . ?
C10 H10A 0.9500 . ?
C11 C12 1.381(9) . ?
C11 H11A 0.9500 . ?
C12 C13 1.505(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.632(15) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.31(2) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C16 H16B 0.9500 . ?
C7' C12' 1.381(10) . ?
C7' C8' 1.408(8) . ?
C8' C9' 1.381(9) . ?
C8' C14' 1.505(10) . ?
C9' C10' 1.369(10) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.400(9) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.397(10) . ?
C11' H11B 0.9500 . ?
C12' C13' 1.525(8) . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' C15' 1.379(18) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' C16' 1.27(2) . ?
C15' H15B 0.9500 . ?
C16' H16C 0.9500 . ?
C16' H16D 0.9500 . ?
C18 C19 1.400(8) . ?
C18 C23 1.421(10) . ?
C19 C20 1.397(8) . ?
C19 C25 1.501(10) . ?
C20 C21 1.389(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.375(10) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(9) . ?
C22 H22A 0.9500 . ?
C23 C24 1.483(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.520(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.373(10) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N4 C29 1.369(15) . ?
N4 C31 1.393(13) . ?
N4 C30 1.567(14) . ?
N4 C28 1.574(13) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
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 . ?
N4' C31' 1.415(17) . ?
N4' C30' 1.422(17) . ?
N4' C28' 1.468(15) . ?
N4' C29' 1.649(16) . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
N5 C32 1.331(11) . ?
N5 C34 1.423(11) . ?
N5 C33 1.432(12) . ?
O3 C32 1.206(11) . ?
C32 H32A 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N2 Cu1 C27 102.5(2) . . ?
N2 Cu1 C26 137.5(2) . . ?
C27 Cu1 C26 38.5(3) . . ?
N2 Cu1 N1 81.30(17) . . ?
C27 Cu1 N1 136.4(3) . . ?
C26 Cu1 N1 114.2(2) . . ?
N2 Cu1 N3 119.12(18) . . ?
C27 Cu1 N3 107.6(2) . . ?
C26 Cu1 N3 94.5(2) . . ?
N1 Cu1 N3 107.91(16) . . ?
C2 N1 C6 118.4(4) . . ?
C2 N1 Cu1 109.1(3) . . ?
C6 N1 Cu1 131.3(3) . . ?
C1 N2 C7' 117.5(4) . . ?
C1 N2 C7 117.5(4) . . ?
C1 N2 Cu1 115.9(4) . . ?
C7' N2 Cu1 125.6(4) . . ?
C7 N2 Cu1 125.6(4) . . ?
C17 N3 C18 115.9(4) . . ?
C17 N3 Cu1 130.1(4) . . ?
C18 N3 Cu1 112.2(3) . . ?
O1 C1 N2 127.8(5) . . ?
O1 C1 C2 117.6(5) . . ?
N2 C1 C2 114.6(4) . . ?
N1 C2 C3 122.6(5) . . ?
N1 C2 C1 117.5(4) . . ?
C3 C2 C1 119.9(4) . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3A 120.5 . . ?
C2 C3 H3A 120.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 H4A 120.5 . . ?
C3 C4 H4A 120.5 . . ?
C4 C5 C6 119.6(5) . . ?
C4 C5 H5A 120.2 . . ?
C6 C5 H5A 120.2 . . ?
N1 C6 C5 121.4(4) . . ?
N1 C6 C17 119.9(4) . 4_755 ?
C5 C6 C17 118.5(5) . 4_755 ?
C8 C7 C12 119.0(6) . . ?
C8 C7 N2 120.8(5) . . ?
C12 C7 N2 120.0(6) . . ?
C7 C8 C9 121.0(5) . . ?
C7 C8 C14 119.8(7) . . ?
C9 C8 C14 119.2(7) . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 119.3(6) . . ?
C11 C10 H10A 120.4 . . ?
C9 C10 H10A 120.4 . . ?
C10 C11 C12 121.9(5) . . ?
C10 C11 H11A 119.1 . . ?
C12 C11 H11A 119.1 . . ?
C11 C12 C7 119.4(6) . . ?
C11 C12 C13 120.3(5) . . ?
C7 C12 C13 120.3(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C15 106.7(6) . . ?
C8 C14 H14A 110.4 . . ?
C15 C14 H14A 110.4 . . ?
C8 C14 H14B 110.4 . . ?
C15 C14 H14B 110.4 . . ?
H14A C14 H14B 108.6 . . ?
C16 C15 C14 124.4(13) . . ?
C16 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?
C12' C7' C8' 119.0(6) . . ?
C12' C7' N2 120.8(5) . . ?
C8' C7' N2 120.0(6) . . ?
C9' C8' C7' 119.4(6) . . ?
C9' C8' C14' 120.3(5) . . ?
C7' C8' C14' 120.3(6) . . ?
C10' C9' C8' 121.9(5) . . ?
C10' C9' H9'A 119.1 . . ?
C8' C9' H9'A 119.1 . . ?
C9' C10' C11' 119.3(6) . . ?
C9' C10' H10B 120.4 . . ?
C11' C10' H10B 120.4 . . ?
C12' C11' C10' 119.4(6) . . ?
C12' C11' H11B 120.3 . . ?
C10' C11' H11B 120.3 . . ?
C7' C12' C11' 121.0(5) . . ?
C7' C12' C13' 119.8(7) . . ?
C11' C12' C13' 119.2(7) . . ?
C12' C13' H13D 109.5 . . ?
C12' C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12' C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C15' C14' C8' 119.6(9) . . ?
C15' C14' H14C 107.4 . . ?
C8' C14' H14C 107.4 . . ?
C15' C14' H14D 107.4 . . ?
C8' C14' H14D 107.4 . . ?
H14C C14' H14D 107.0 . . ?
C16' C15' C14' 127.1(16) . . ?
C16' C15' H15B 116.5 . . ?
C14' C15' H15B 116.5 . . ?
C15' C16' H16C 120.0 . . ?
C15' C16' H16D 120.0 . . ?
H16C C16' H16D 120.0 . . ?
O2 C17 N3 128.4(4) . . ?
O2 C17 C6 116.4(4) . 4_755 ?
N3 C17 C6 115.0(4) . 4_755 ?
C19 C18 C23 120.5(5) . . ?
C19 C18 N3 119.3(6) . . ?
C23 C18 N3 120.1(5) . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 C25 121.8(6) . . ?
C18 C19 C25 119.5(5) . . ?
C21 C20 C19 121.2(6) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C22 C21 C20 120.1(6) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 121.0(8) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
C22 C23 C18 118.7(6) . . ?
C22 C23 C24 119.8(7) . . ?
C18 C23 C24 121.5(5) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C25 C26 115.0(5) . . ?
C19 C25 H25A 108.5 . . ?
C26 C25 H25A 108.5 . . ?
C19 C25 H25B 108.5 . . ?
C26 C25 H25B 108.5 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 121.5(7) . . ?
C27 C26 Cu1 70.3(3) . . ?
C25 C26 Cu1 109.1(4) . . ?
C27 C26 H26A 115.7 . . ?
C25 C26 H26A 115.7 . . ?
Cu1 C26 H26A 115.7 . . ?
C26 C27 Cu1 71.2(3) . . ?
C26 C27 H27A 116.5 . . ?
Cu1 C27 H27A 116.5 . . ?
C26 C27 H27B 116.5 . . ?
Cu1 C27 H27B 116.5 . . ?
H27A C27 H27B 113.5 . . ?
C29 N4 C31 119.2(9) . . ?
C29 N4 C30 106.3(9) . . ?
C31 N4 C30 108.2(8) . . ?
C29 N4 C28 111.4(8) . . ?
C31 N4 C28 109.7(8) . . ?
C30 N4 C28 100.2(8) . . ?
N4 C28 H28A 109.5 . . ?
N4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C31' N4' C30' 115.5(10) . . ?
C31' N4' C28' 115.7(10) . . ?
C30' N4' C28' 112.6(9) . . ?
C31' N4' C29' 100.5(9) . . ?
C30' N4' C29' 104.4(9) . . ?
C28' N4' C29' 106.2(9) . . ?
N4' C28' H28D 109.5 . . ?
N4' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
N4' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
N4' C29' H29D 109.5 . . ?
N4' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
N4' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
N4' C30' H30D 109.5 . . ?
N4' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
N4' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
N4' C31' H31D 109.5 . . ?
N4' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
N4' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C32 N5 C34 122.2(13) . . ?
C32 N5 C33 121.1(11) . . ?
C34 N5 C33 116.6(11) . . ?
O3 C32 N5 128.1(12) . . ?
O3 C32 H32A 116.0 . . ?
N5 C32 H32A 116.0 . . ?
N5 C33 H33A 109.5 . . ?
N5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N5 C34 H34A 109.5 . . ?
N5 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N5 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
C7' N2 C1 O1 -11.3(8) . . . . ?
C7 N2 C1 O1 -11.3(8) . . . . ?
Cu1 N2 C1 O1 -179.9(4) . . . . ?
C7' N2 C1 C2 167.7(4) . . . . ?
C7 N2 C1 C2 167.7(4) . . . . ?
Cu1 N2 C1 C2 -0.8(6) . . . . ?
C6 N1 C2 C3 -0.3(7) . . . . ?
Cu1 N1 C2 C3 -169.3(4) . . . . ?
C6 N1 C2 C1 -177.1(4) . . . . ?
Cu1 N1 C2 C1 13.9(5) . . . . ?
O1 C1 C2 N1 169.6(5) . . . . ?
N2 C1 C2 N1 -9.5(6) . . . . ?
O1 C1 C2 C3 -7.2(7) . . . . ?
N2 C1 C2 C3 173.6(5) . . . . ?
N1 C2 C3 C4 1.4(8) . . . . ?
C1 C2 C3 C4 178.1(4) . . . . ?
C2 C3 C4 C5 -0.5(8) . . . . ?
C3 C4 C5 C6 -1.6(8) . . . . ?
C2 N1 C6 C5 -1.8(7) . . . . ?
Cu1 N1 C6 C5 164.3(4) . . . . ?
C2 N1 C6 C17 172.2(4) . . . 4_755 ?
Cu1 N1 C6 C17 -21.7(7) . . . 4_755 ?
C4 C5 C6 N1 2.8(8) . . . . ?
C4 C5 C6 C17 -171.3(5) . . . 4_755 ?
C1 N2 C7 C8 113.3(6) . . . . ?
Cu1 N2 C7 C8 -79.4(7) . . . . ?
C1 N2 C7 C12 -72.1(7) . . . . ?
Cu1 N2 C7 C12 95.2(6) . . . . ?
C12 C7 C8 C9 2.9(9) . . . . ?
N2 C7 C8 C9 177.6(6) . . . . ?
C12 C7 C8 C14 179.3(6) . . . . ?
N2 C7 C8 C14 -6.0(9) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C14 C8 C9 C10 -177.1(6) . . . . ?
C8 C9 C10 C11 -1.8(10) . . . . ?
C9 C10 C11 C12 1.9(9) . . . . ?
C10 C11 C12 C7 0.4(9) . . . . ?
C10 C11 C12 C13 -179.2(6) . . . . ?
C8 C7 C12 C11 -2.8(9) . . . . ?
N2 C7 C12 C11 -177.6(5) . . . . ?
C8 C7 C12 C13 176.8(6) . . . . ?
N2 C7 C12 C13 2.1(9) . . . . ?
C7 C8 C14 C15 -74.7(9) . . . . ?
C9 C8 C14 C15 101.8(9) . . . . ?
C8 C14 C15 C16 -136.6(13) . . . . ?
C1 N2 C7' C12' 113.3(6) . . . . ?
Cu1 N2 C7' C12' -79.4(7) . . . . ?
C1 N2 C7' C8' -72.1(7) . . . . ?
Cu1 N2 C7' C8' 95.2(6) . . . . ?
C12' C7' C8' C9' -2.8(9) . . . . ?
N2 C7' C8' C9' -177.6(5) . . . . ?
C12' C7' C8' C14' 176.8(6) . . . . ?
N2 C7' C8' C14' 2.1(9) . . . . ?
C7' C8' C9' C10' 0.4(9) . . . . ?
C14' C8' C9' C10' -179.2(6) . . . . ?
C8' C9' C10' C11' 1.9(9) . . . . ?
C9' C10' C11' C12' -1.8(10) . . . . ?
C8' C7' C12' C11' 2.9(9) . . . . ?
N2 C7' C12' C11' 177.6(6) . . . . ?
C8' C7' C12' C13' 179.3(6) . . . . ?
N2 C7' C12' C13' -6.0(9) . . . . ?
C10' C11' C12' C7' -0.7(9) . . . . ?
C10' C11' C12' C13' -177.1(6) . . . . ?
C9' C8' C14' C15' -73.4(11) . . . . ?
C7' C8' C14' C15' 106.9(11) . . . . ?
C8' C14' C15' C16' 117.4(19) . . . . ?
C18 N3 C17 O2 -9.9(10) . . . . ?
Cu1 N3 C17 O2 153.3(5) . . . . ?
C18 N3 C17 C6 163.7(5) . . . 4_755 ?
Cu1 N3 C17 C6 -33.0(8) . . . 4_755 ?
C17 N3 C18 C19 115.6(6) . . . . ?
Cu1 N3 C18 C19 -50.6(6) . . . . ?
C17 N3 C18 C23 -68.7(7) . . . . ?
Cu1 N3 C18 C23 125.1(5) . . . . ?
C23 C18 C19 C20 -1.2(8) . . . . ?
N3 C18 C19 C20 174.5(5) . . . . ?
C23 C18 C19 C25 -179.8(5) . . . . ?
N3 C18 C19 C25 -4.1(8) . . . . ?
C18 C19 C20 C21 0.7(10) . . . . ?
C25 C19 C20 C21 179.2(6) . . . . ?
C19 C20 C21 C22 -0.1(11) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
C21 C22 C23 C18 -0.6(10) . . . . ?
C21 C22 C23 C24 -179.8(7) . . . . ?
C19 C18 C23 C22 1.2(9) . . . . ?
N3 C18 C23 C22 -174.4(5) . . . . ?
C19 C18 C23 C24 -179.6(5) . . . . ?
N3 C18 C23 C24 4.8(8) . . . . ?
C20 C19 C25 C26 -109.9(6) . . . . ?
C18 C19 C25 C26 68.6(7) . . . . ?
C19 C25 C26 C27 22.1(7) . . . . ?
C19 C25 C26 Cu1 -55.9(6) . . . . ?
C25 C26 C27 Cu1 -100.8(5) . . . . ?
C34 N5 C32 O3 176(3) . . . . ?
C33 N5 C32 O3 0(6) . . . . ?

_refine_diff_density_max         0.694
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.062

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 2008134'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            '[Cu2(NNN-pincer)2] (Et4N)2  MeCN'
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H42 Cu2 N6 O4, 2(C8 H20 N), C2 H3 N'
_chemical_formula_sum            'C64 H85 Cu2 N9 O4'
_chemical_formula_weight         1171.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.36064(14)
_cell_length_b                   16.83191(16)
_cell_length_c                   25.6876(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.8272(11)
_cell_angle_gamma                90
_cell_volume                     5973.73(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21440
_cell_measurement_theta_min      4.4110
_cell_measurement_theta_max      73.3520

_exptl_crystal_description       prism
_exptl_crystal_colour            black-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.307
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82306
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,Version 1.171.36.28 
Empirical absorption correction using spherical harmonics, 
implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            47190
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.577
_diffrn_reflns_theta_max         70.987
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11522
_reflns_number_gt                10192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0692P)²+5.8501P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11522
_refine_ls_number_parameters     713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0452
_refine_ls_wR_factor_ref         0.1294
_refine_ls_wR_factor_gt          0.1247
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_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
Cu1 Cu 0.52204(2) 0.76792(2) 0.06542(2) 0.01381(9) Uani 1 1 d . . . . .
Cu2 Cu 0.34869(2) 0.76406(2) 0.09574(2) 0.01324(9) Uani 1 1 d . . . . .
O1 O 0.59005(11) 0.94479(10) 0.17220(7) 0.0236(3) Uani 1 1 d . . . . .
O2 O 0.13099(11) 0.90120(10) 0.00125(7) 0.0237(3) Uani 1 1 d . . . . .
O3 O 0.39592(11) 0.60056(9) -0.04182(6) 0.0185(3) Uani 1 1 d . . . . .
O4 O 0.38533(12) 0.61960(10) 0.22829(6) 0.0218(3) Uani 1 1 d . . . . .
N1 N 0.58414(12) 0.82790(10) 0.12540(7) 0.0139(3) Uani 1 1 d . . . . .
N2 N 0.37823(12) 0.88013(10) 0.07876(7) 0.0132(3) Uani 1 1 d . . . . .
N3 N 0.21277(12) 0.79293(11) 0.04810(7) 0.0150(3) Uani 1 1 d . . . . .
N4 N 0.47025(13) 0.71273(11) 0.00164(7) 0.0163(3) Uani 1 1 d . . . . .
N5 N 0.40471(11) 0.64972(10) 0.09352(7) 0.0129(3) Uani 1 1 d . . . . .
N6 N 0.33651(12) 0.72593(10) 0.16968(7) 0.0137(3) Uani 1 1 d . . . . .
N7 N -0.08508(13) 0.87611(12) -0.12163(8) 0.0200(4) Uani 1 1 d . . . . .
N8 N 0.21800(13) 0.50339(11) -0.18145(8) 0.0179(4) Uani 1 1 d . . . . .
N9 N -0.02118(18) 0.56347(18) -0.12733(11) 0.0443(6) Uani 1 1 d . . . . .
C1 C 0.55006(14) 0.89801(12) 0.13525(8) 0.0147(4) Uani 1 1 d . . . . .
C2 C 0.45785(15) 0.92625(12) 0.09471(8) 0.0148(4) Uani 1 1 d . . . . .
C3 C 0.46213(17) 1.00321(14) 0.07567(10) 0.0231(5) Uani 1 1 d . . . . .
H3A H 0.519302 1.033993 0.088276 0.028 Uiso 1 1 calc R U . . .
C4 C 0.38257(18) 1.03435(14) 0.03831(10) 0.0256(5) Uani 1 1 d . . . . .
H4A H 0.384808 1.085887 0.023619 0.031 Uiso 1 1 calc R U . . .
C5 C 0.29927(16) 0.98863(13) 0.02272(9) 0.0208(4) Uani 1 1 d . . . . .
H5A H 0.242948 1.008937 -0.002390 0.025 Uiso 1 1 calc R U . . .
C6 C 0.29885(14) 0.91298(12) 0.04411(8) 0.0145(4) Uani 1 1 d . . . . .
C7 C 0.20516(14) 0.86582(13) 0.02914(8) 0.0161(4) Uani 1 1 d . . . . .
C8 C 0.12723(15) 0.74877(14) 0.04478(9) 0.0163(4) Uani 1 1 d . . . . .
C9 C 0.11175(15) 0.67638(14) 0.01655(9) 0.0203(4) Uani 1 1 d . . . . .
C10 C 0.03241(17) 0.62943(15) 0.01806(10) 0.0259(5) Uani 1 1 d . . . . .
H10A H 0.022174 0.580373 -0.000937 0.031 Uiso 1 1 calc R U . . .
C11 C -0.03189(17) 0.65315(16) 0.04687(10) 0.0274(5) Uani 1 1 d . . . . .
H11A H -0.085362 0.620504 0.047832 0.033 Uiso 1 1 calc R U . . .
C12 C -0.01699(17) 0.72492(15) 0.07412(10) 0.0239(5) Uani 1 1 d . . . . .
H12A H -0.061140 0.741361 0.093612 0.029 Uiso 1 1 calc R U . . .
C13 C 0.06129(15) 0.77376(14) 0.07366(9) 0.0190(4) Uani 1 1 d . . . . .
C14 C 0.07540(16) 0.85112(14) 0.10385(10) 0.0233(5) Uani 1 1 d . . . . .
H14A H 0.133380 0.877686 0.099274 0.035 Uiso 1 1 calc R U . . .
H14B H 0.018824 0.885176 0.089608 0.035 Uiso 1 1 calc R U . . .
H14C H 0.083209 0.841015 0.142375 0.035 Uiso 1 1 calc R U . . .
C15 C 0.17876(17) 0.64961(16) -0.01595(11) 0.0279(5) Uani 1 1 d . . . . .
H15A H 0.230279 0.688989 -0.012754 0.042 Uiso 1 1 calc R U . . .
H15B H 0.207368 0.598278 -0.002232 0.042 Uiso 1 1 calc R U . . .
H15C H 0.142275 0.644112 -0.054032 0.042 Uiso 1 1 calc R U . . .
C16 C 0.67836(14) 0.80771(12) 0.15877(8) 0.0135(4) Uani 1 1 d . . . . .
C17 C 0.76007(16) 0.83404(13) 0.14359(9) 0.0180(4) Uani 1 1 d . . . . .
C18 C 0.85193(16) 0.81513(14) 0.17643(10) 0.0224(5) Uani 1 1 d . . . . .
H18A H 0.907613 0.832183 0.166318 0.027 Uiso 1 1 calc R U . . .
C19 C 0.86303(16) 0.77185(14) 0.22354(10) 0.0227(5) Uani 1 1 d . . . . .
H19A H 0.925944 0.760730 0.246158 0.027 Uiso 1 1 calc R U . . .
C20 C 0.78207(16) 0.74481(13) 0.23758(9) 0.0190(4) Uani 1 1 d . . . . .
H20A H 0.789977 0.714502 0.269691 0.023 Uiso 1 1 calc R U . . .
C21 C 0.68888(15) 0.76146(12) 0.20519(9) 0.0151(4) Uani 1 1 d . . . . .
C22 C 0.60166(16) 0.73034(14) 0.22024(9) 0.0214(5) Uani 1 1 d . . . . .
H22A H 0.622609 0.699373 0.253714 0.032 Uiso 1 1 calc R U . . .
H22B H 0.561584 0.774995 0.225740 0.032 Uiso 1 1 calc R U . . .
H22C H 0.563899 0.696362 0.191094 0.032 Uiso 1 1 calc R U . . .
C23 C 0.74815(18) 0.88208(16) 0.09295(10) 0.0275(5) Uani 1 1 d . . . . .
H23A H 0.679085 0.889476 0.075199 0.041 Uiso 1 1 calc R U . . .
H23B H 0.779052 0.934023 0.102200 0.041 Uiso 1 1 calc R U . . .
H23C H 0.778529 0.854087 0.068390 0.041 Uiso 1 1 calc R U . . .
C24 C 0.42733(14) 0.64222(12) -0.00068(8) 0.0136(4) Uani 1 1 d . . . . .
C25 C 0.42390(14) 0.60598(12) 0.05327(9) 0.0139(4) Uani 1 1 d . . . . .
C26 C 0.44286(15) 0.52488(13) 0.05854(10) 0.0192(4) Uani 1 1 d . . . . .
H26A H 0.453256 0.495604 0.029006 0.023 Uiso 1 1 calc R U . . .
C27 C 0.44657(16) 0.48688(13) 0.10687(10) 0.0204(4) Uani 1 1 d . . . . .
H27A H 0.461363 0.431873 0.111398 0.024 Uiso 1 1 calc R U . . .
C28 C 0.42820(15) 0.53101(13) 0.14836(9) 0.0179(4) Uani 1 1 d . . . . .
H28A H 0.430766 0.506788 0.182126 0.021 Uiso 1 1 calc R U . . .
C29 C 0.40588(14) 0.61140(12) 0.14013(8) 0.0141(4) Uani 1 1 d . . . . .
C30 C 0.37521(14) 0.65526(13) 0.18431(9) 0.0155(4) Uani 1 1 d . . . . .
C31 C 0.28205(15) 0.76035(13) 0.20224(9) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.30528(16) 0.83605(14) 0.22516(9) 0.0193(4) Uani 1 1 d . . . . .
C33 C 0.24565(19) 0.87062(16) 0.25379(10) 0.0275(5) Uani 1 1 d . . . . .
H33A H 0.261055 0.921880 0.269211 0.033 Uiso 1 1 calc R U . . .
C34 C 0.1645(2) 0.83150(18) 0.26009(11) 0.0333(6) Uani 1 1 d . . . . .
H34A H 0.125169 0.855315 0.280100 0.040 Uiso 1 1 calc R U . . .
C35 C 0.14144(18) 0.75731(17) 0.23690(11) 0.0297(6) Uani 1 1 d . . . . .
H35A H 0.085462 0.730758 0.240947 0.036 Uiso 1 1 calc R U . . .
C36 C 0.19818(16) 0.72067(14) 0.20781(9) 0.0213(5) Uani 1 1 d . . . . .
C37 C 0.16862(17) 0.64193(15) 0.18130(11) 0.0268(5) Uani 1 1 d . . . . .
H37A H 0.216323 0.624801 0.162663 0.040 Uiso 1 1 calc R U . . .
H37B H 0.165187 0.602598 0.208839 0.040 Uiso 1 1 calc R U . . .
H37C H 0.105005 0.646874 0.155033 0.040 Uiso 1 1 calc R U . . .
C38 C 0.39364(17) 0.87941(14) 0.21977(10) 0.0232(5) Uani 1 1 d . . . . .
H38A H 0.426972 0.847081 0.198679 0.035 Uiso 1 1 calc R U . . .
H38B H 0.374316 0.930186 0.201321 0.035 Uiso 1 1 calc R U . . .
H38C H 0.437260 0.889244 0.255812 0.035 Uiso 1 1 calc R U . . .
C39 C 0.48385(17) 0.74289(13) -0.04810(9) 0.0180(4) Uani 1 1 d . . . . .
C40 C 0.57120(18) 0.72707(13) -0.06046(10) 0.0219(5) Uani 1 1 d . . . . .
C41 C 0.5856(2) 0.75693(16) -0.10846(11) 0.0299(6) Uani 1 1 d . . . . .
H41A H 0.643784 0.745065 -0.117661 0.036 Uiso 1 1 calc R U . . .
C42 C 0.5159(2) 0.80351(16) -0.14264(10) 0.0331(6) Uani 1 1 d . . . . .
H42A H 0.526231 0.823534 -0.175190 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4317(2) 0.82085(15) -0.12950(9) 0.0281(5) Uani 1 1 d . . . . .
H43A H 0.384547 0.853545 -0.153014 0.034 Uiso 1 1 calc R U . . .
C44 C 0.41370(17) 0.79135(14) -0.08216(9) 0.0217(5) Uani 1 1 d . . . . .
C45 C 0.32236(19) 0.81404(16) -0.06803(11) 0.0312(5) Uani 1 1 d . . . . .
H45A H 0.321180 0.788488 -0.033934 0.047 Uiso 1 1 calc R U . . .
H45B H 0.320130 0.871861 -0.064035 0.047 Uiso 1 1 calc R U . . .
H45C H 0.266201 0.796584 -0.096894 0.047 Uiso 1 1 calc R U . . .
C46 C 0.65007(18) 0.68140(15) -0.02143(11) 0.0282(5) Uani 1 1 d . . . . .
H46A H 0.627728 0.665085 0.009754 0.042 Uiso 1 1 calc R U . . .
H46B H 0.666412 0.634202 -0.039474 0.042 Uiso 1 1 calc R U . . .
H46C H 0.707496 0.715151 -0.009137 0.042 Uiso 1 1 calc R U . . .
C47 C -0.09095(18) 0.90908(16) -0.06670(10) 0.0271(5) Uani 1 1 d . . . . .
H47A H -0.024525 0.920120 -0.044059 0.033 Uiso 1 1 calc R U . . .
H47B H -0.126497 0.960136 -0.072853 0.033 Uiso 1 1 calc R U . . .
C48 C -0.1403(2) 0.85392(19) -0.03596(11) 0.0351(6) Uani 1 1 d . . . . .
H48A H -0.141326 0.878695 -0.001605 0.053 Uiso 1 1 calc R U . . .
H48B H -0.206726 0.843721 -0.057607 0.053 Uiso 1 1 calc R U . . .
H48C H -0.104620 0.803652 -0.028775 0.053 Uiso 1 1 calc R U . . .
C49 C -0.02106(18) 0.80353(15) -0.11047(10) 0.0272(5) Uani 1 1 d . . . . .
H49A H -0.052800 0.762268 -0.093795 0.033 Uiso 1 1 calc R U . . .
H49B H 0.040785 0.817688 -0.083933 0.033 Uiso 1 1 calc R U . . .
C50 C 0.0006(2) 0.76909(18) -0.16017(13) 0.0397(7) Uani 1 1 d . . . . .
H50A H 0.042276 0.722364 -0.149950 0.060 Uiso 1 1 calc R U . . .
H50B H -0.060099 0.753533 -0.186349 0.060 Uiso 1 1 calc R U . . .
H50C H 0.033600 0.809022 -0.176476 0.060 Uiso 1 1 calc R U . . .
C51 C -0.04194(18) 0.94079(15) -0.14945(10) 0.0265(5) Uani 1 1 d . . . . .
H51A H -0.048903 0.924143 -0.187283 0.032 Uiso 1 1 calc R U . . .
H51B H -0.080702 0.989747 -0.150692 0.032 Uiso 1 1 calc R U . . .
C52 C 0.0629(2) 0.96090(18) -0.12384(12) 0.0363(6) Uani 1 1 d . . . . .
H52A H 0.083215 1.002912 -0.144805 0.054 Uiso 1 1 calc R U . . .
H52B H 0.070917 0.979327 -0.086691 0.054 Uiso 1 1 calc R U . . .
H52C H 0.102813 0.913523 -0.123394 0.054 Uiso 1 1 calc R U . . .
C53 C -0.18400(16) 0.85618(16) -0.15821(10) 0.0258(5) Uani 1 1 d . . . . .
H53A H -0.176912 0.841875 -0.194313 0.031 Uiso 1 1 calc R U . . .
H53B H -0.208807 0.808749 -0.143514 0.031 Uiso 1 1 calc R U . . .
C54 C -0.25816(18) 0.92144(18) -0.16513(11) 0.0329(6) Uani 1 1 d . . . . .
H54A H -0.319659 0.903294 -0.189339 0.049 Uiso 1 1 calc R U . . .
H54B H -0.267520 0.935146 -0.129821 0.049 Uiso 1 1 calc R U . . .
H54C H -0.235553 0.968348 -0.180736 0.049 Uiso 1 1 calc R U . . .
C55 C 0.31842(18) 0.49640(17) -0.18829(11) 0.0319(6) Uani 1 1 d . . . . .
H55A H 0.340731 0.440877 -0.180686 0.038 Uiso 1 1 calc R U . . .
H55B H 0.362415 0.530751 -0.161113 0.038 Uiso 1 1 calc R U . . .
C56 C 0.3266(2) 0.5192(2) -0.24415(13) 0.0431(8) Uani 1 1 d . . . . .
H56A H 0.393800 0.513048 -0.245350 0.065 Uiso 1 1 calc R U . . .
H56B H 0.284687 0.484527 -0.271361 0.065 Uiso 1 1 calc R U . . .
H56C H 0.306406 0.574547 -0.251756 0.065 Uiso 1 1 calc R U . . .
C57 C 0.15069(18) 0.44963(14) -0.22238(9) 0.0231(5) Uani 1 1 d . . . . .
H57A H 0.141011 0.472941 -0.258852 0.028 Uiso 1 1 calc R U . . .
H57B H 0.182706 0.397500 -0.222185 0.028 Uiso 1 1 calc R U . . .
C58 C 0.05263(18) 0.43611(16) -0.21276(11) 0.0314(6) Uani 1 1 d . . . . .
H58A H 0.014155 0.400938 -0.240897 0.047 Uiso 1 1 calc R U . . .
H58B H 0.060982 0.411511 -0.177198 0.047 Uiso 1 1 calc R U . . .
H58C H 0.019201 0.487109 -0.213941 0.047 Uiso 1 1 calc R U . . .
C59 C 0.17950(16) 0.58777(13) -0.19129(9) 0.0207(4) Uani 1 1 d . . . . .
H59A H 0.168756 0.600505 -0.230105 0.025 Uiso 1 1 calc R U . . .
H59B H 0.115969 0.590296 -0.183225 0.025 Uiso 1 1 calc R U . . .
C60 C 0.2451(2) 0.65047(15) -0.15802(10) 0.0299(5) Uani 1 1 d . . . . .
H60A H 0.215306 0.702920 -0.166684 0.045 Uiso 1 1 calc R U . . .
H60B H 0.254866 0.639426 -0.119451 0.045 Uiso 1 1 calc R U . . .
H60C H 0.307744 0.649653 -0.166411 0.045 Uiso 1 1 calc R U . . .
C61 C 0.22153(16) 0.48000(14) -0.12361(9) 0.0217(5) Uani 1 1 d . . . . .
H61A H 0.268245 0.515031 -0.098402 0.026 Uiso 1 1 calc R U . . .
H61B H 0.156994 0.489386 -0.117875 0.026 Uiso 1 1 calc R U . . .
C62 C 0.25006(19) 0.39440(16) -0.10960(11) 0.0306(5) Uani 1 1 d . . . . .
H62A H 0.250689 0.384008 -0.071969 0.046 Uiso 1 1 calc R U . . .
H62B H 0.203268 0.359052 -0.133636 0.046 Uiso 1 1 calc R U . . .
H62C H 0.314694 0.384737 -0.114133 0.046 Uiso 1 1 calc R U . . .
C63 C -0.0900(2) 0.55254(18) -0.11450(11) 0.0349(6) Uani 1 1 d . . . . .
C64 C -0.1775(2) 0.5391(2) -0.09755(15) 0.0490(8) Uani 1 1 d . . . . .
H64A H -0.180625 0.483188 -0.087547 0.074 Uiso 1 1 calc R U . . .
H64B H -0.234253 0.552244 -0.127375 0.074 Uiso 1 1 calc R U . . .
H64C H -0.176396 0.572847 -0.066297 0.074 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N4 1.8536(18) . ?
Cu1 N1 1.8545(17) . ?
Cu1 Cu2 2.8047(4) . ?
Cu2 N6 2.0568(17) . ?
Cu2 N3 2.0593(17) . ?
Cu2 N2 2.0709(17) . ?
Cu2 N5 2.0928(17) . ?
O1 C1 1.246(3) . ?
O2 C7 1.259(3) . ?
O3 C24 1.246(3) . ?
O4 C30 1.252(3) . ?
N1 C1 1.328(3) . ?
N1 C16 1.431(3) . ?
N2 C2 1.350(3) . ?
N2 C6 1.358(3) . ?
N3 C7 1.314(3) . ?
N3 C8 1.418(3) . ?
N4 C24 1.331(3) . ?
N4 C39 1.437(3) . ?
N5 C29 1.356(3) . ?
N5 C25 1.357(3) . ?
N6 C30 1.323(3) . ?
N6 C31 1.415(3) . ?
N7 C49 1.509(3) . ?
N7 C53 1.512(3) . ?
N7 C51 1.523(3) . ?
N7 C47 1.540(3) . ?
N8 C55 1.504(3) . ?
N8 C57 1.518(3) . ?
N8 C59 1.520(3) . ?
N8 C61 1.524(3) . ?
N9 C63 1.139(4) . ?
C1 C2 1.520(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.379(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.388(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.518(3) . ?
C8 C9 1.404(3) . ?
C8 C13 1.417(3) . ?
C9 C10 1.396(3) . ?
C9 C15 1.505(3) . ?
C10 C11 1.390(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.383(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.501(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.397(3) . ?
C16 C17 1.405(3) . ?
C17 C18 1.395(3) . ?
C17 C23 1.501(3) . ?
C18 C19 1.384(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.398(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.502(3) . ?
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 C25 1.527(3) . ?
C25 C26 1.391(3) . ?
C26 C27 1.385(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.382(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.393(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.517(3) . ?
C31 C32 1.405(3) . ?
C31 C36 1.418(3) . ?
C32 C33 1.399(3) . ?
C32 C38 1.503(3) . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.384(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.391(3) . ?
C35 H35A 0.9500 . ?
C36 C37 1.498(4) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.401(3) . ?
C39 C44 1.402(3) . ?
C40 C41 1.398(3) . ?
C40 C46 1.503(4) . ?
C41 C42 1.381(4) . ?
C41 H41A 0.9500 . ?
C42 C43 1.373(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.401(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.503(4) . ?
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 C48 1.514(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.510(4) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.508(4) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 C54 1.506(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.520(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.512(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.514(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.514(3) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.455(4) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 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
N4 Cu1 N1 173.38(8) . . ?
N4 Cu1 Cu2 93.51(6) . . ?
N1 Cu1 Cu2 92.52(5) . . ?
N6 Cu2 N3 108.47(7) . . ?
N6 Cu2 N2 124.25(7) . . ?
N3 Cu2 N2 82.39(7) . . ?
N6 Cu2 N5 82.43(7) . . ?
N3 Cu2 N5 120.66(7) . . ?
N2 Cu2 N5 139.42(7) . . ?
N6 Cu2 Cu1 124.69(5) . . ?
N3 Cu2 Cu1 126.78(5) . . ?
N2 Cu2 Cu1 70.81(5) . . ?
N5 Cu2 Cu1 68.70(5) . . ?
C1 N1 C16 115.74(17) . . ?
C1 N1 Cu1 121.56(14) . . ?
C16 N1 Cu1 122.01(13) . . ?
C2 N2 C6 117.07(18) . . ?
C2 N2 Cu2 133.14(14) . . ?
C6 N2 Cu2 109.79(13) . . ?
C7 N3 C8 118.96(18) . . ?
C7 N3 Cu2 114.22(14) . . ?
C8 N3 Cu2 125.24(14) . . ?
C24 N4 C39 116.66(17) . . ?
C24 N4 Cu1 123.76(15) . . ?
C39 N4 Cu1 119.33(14) . . ?
C29 N5 C25 117.29(17) . . ?
C29 N5 Cu2 109.00(13) . . ?
C25 N5 Cu2 132.76(14) . . ?
C30 N6 C31 117.20(17) . . ?
C30 N6 Cu2 114.07(14) . . ?
C31 N6 Cu2 128.14(14) . . ?
C49 N7 C53 111.05(19) . . ?
C49 N7 C51 111.29(18) . . ?
C53 N7 C51 107.49(18) . . ?
C49 N7 C47 107.49(18) . . ?
C53 N7 C47 111.87(17) . . ?
C51 N7 C47 107.64(19) . . ?
C55 N8 C57 108.80(19) . . ?
C55 N8 C59 111.74(18) . . ?
C57 N8 C59 107.93(16) . . ?
C55 N8 C61 108.39(17) . . ?
C57 N8 C61 111.51(17) . . ?
C59 N8 C61 108.50(17) . . ?
O1 C1 N1 126.1(2) . . ?
O1 C1 C2 117.28(18) . . ?
N1 C1 C2 116.40(18) . . ?
N2 C2 C3 122.9(2) . . ?
N2 C2 C1 122.37(18) . . ?
C3 C2 C1 114.71(19) . . ?
C4 C3 C2 119.4(2) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 H3A 120.3 . . ?
C3 C4 C5 118.4(2) . . ?
C3 C4 H4A 120.8 . . ?
C5 C4 H4A 120.8 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5A 120.3 . . ?
C6 C5 H5A 120.3 . . ?
N2 C6 C5 122.66(19) . . ?
N2 C6 C7 118.73(18) . . ?
C5 C6 C7 118.60(19) . . ?
O2 C7 N3 128.6(2) . . ?
O2 C7 C6 116.77(19) . . ?
N3 C7 C6 114.58(18) . . ?
C9 C8 C13 119.6(2) . . ?
C9 C8 N3 119.88(19) . . ?
C13 C8 N3 120.3(2) . . ?
C10 C9 C8 119.5(2) . . ?
C10 C9 C15 119.8(2) . . ?
C8 C9 C15 120.8(2) . . ?
C11 C10 C9 121.2(2) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11A 120.4 . . ?
C10 C11 H11A 120.4 . . ?
C11 C12 C13 121.6(2) . . ?
C11 C12 H12A 119.2 . . ?
C13 C12 H12A 119.2 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 C14 120.2(2) . . ?
C8 C13 C14 120.9(2) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C9 C15 H15A 109.5 . . ?
C9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 120.55(19) . . ?
C21 C16 N1 120.52(18) . . ?
C17 C16 N1 118.92(19) . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 C23 120.8(2) . . ?
C16 C17 C23 120.2(2) . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18A 119.6 . . ?
C17 C18 H18A 119.6 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 121.0(2) . . ?
C19 C20 H20A 119.5 . . ?
C21 C20 H20A 119.5 . . ?
C16 C21 C20 118.86(19) . . ?
C16 C21 C22 120.68(19) . . ?
C20 C21 C22 120.5(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 N4 126.59(19) . . ?
O3 C24 C25 116.81(18) . . ?
N4 C24 C25 116.39(18) . . ?
N5 C25 C26 122.21(19) . . ?
N5 C25 C24 122.56(18) . . ?
C26 C25 C24 115.23(18) . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 118.3(2) . . ?
C28 C27 H27A 120.8 . . ?
C26 C27 H27A 120.8 . . ?
C27 C28 C29 119.3(2) . . ?
C27 C28 H28A 120.4 . . ?
C29 C28 H28A 120.4 . . ?
N5 C29 C28 122.88(19) . . ?
N5 C29 C30 119.54(18) . . ?
C28 C29 C30 117.45(19) . . ?
O4 C30 N6 128.6(2) . . ?
O4 C30 C29 117.13(19) . . ?
N6 C30 C29 114.22(18) . . ?
C32 C31 N6 120.84(19) . . ?
C32 C31 C36 119.7(2) . . ?
N6 C31 C36 119.2(2) . . ?
C33 C32 C31 119.2(2) . . ?
C33 C32 C38 120.0(2) . . ?
C31 C32 C38 120.78(19) . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H33A 119.4 . . ?
C32 C33 H33A 119.4 . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34A 120.4 . . ?
C33 C34 H34A 120.4 . . ?
C34 C35 C36 121.6(2) . . ?
C34 C35 H35A 119.2 . . ?
C36 C35 H35A 119.2 . . ?
C35 C36 C31 118.9(2) . . ?
C35 C36 C37 120.1(2) . . ?
C31 C36 C37 120.9(2) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 C38 H38A 109.5 . . ?
C32 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C32 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.3(2) . . ?
C40 C39 N4 118.8(2) . . ?
C44 C39 N4 120.8(2) . . ?
C41 C40 C39 119.2(2) . . ?
C41 C40 C46 120.4(2) . . ?
C39 C40 C46 120.3(2) . . ?
C42 C41 C40 120.6(2) . . ?
C42 C41 H41A 119.7 . . ?
C40 C41 H41A 119.7 . . ?
C43 C42 C41 119.9(2) . . ?
C43 C42 H42A 120.0 . . ?
C41 C42 H42A 120.0 . . ?
C42 C43 C44 121.4(2) . . ?
C42 C43 H43A 119.3 . . ?
C44 C43 H43A 119.3 . . ?
C43 C44 C39 118.5(2) . . ?
C43 C44 C45 119.9(2) . . ?
C39 C44 C45 121.5(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 N7 114.0(2) . . ?
C48 C47 H47A 108.7 . . ?
N7 C47 H47A 108.7 . . ?
C48 C47 H47B 108.7 . . ?
N7 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N7 C49 C50 113.9(2) . . ?
N7 C49 H49A 108.8 . . ?
C50 C49 H49A 108.8 . . ?
N7 C49 H49B 108.8 . . ?
C50 C49 H49B 108.8 . . ?
H49A C49 H49B 107.7 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N7 116.2(2) . . ?
C52 C51 H51A 108.2 . . ?
N7 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
N7 C51 H51B 108.2 . . ?
H51A C51 H51B 107.4 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C54 C53 N7 115.2(2) . . ?
C54 C53 H53A 108.5 . . ?
N7 C53 H53A 108.5 . . ?
C54 C53 H53B 108.5 . . ?
N7 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N8 C55 C56 114.4(2) . . ?
N8 C55 H55A 108.7 . . ?
C56 C55 H55A 108.7 . . ?
N8 C55 H55B 108.7 . . ?
C56 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 N8 115.0(2) . . ?
C58 C57 H57A 108.5 . . ?
N8 C57 H57A 108.5 . . ?
C58 C57 H57B 108.5 . . ?
N8 C57 H57B 108.5 . . ?
H57A C57 H57B 107.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 N8 114.53(19) . . ?
C60 C59 H59A 108.6 . . ?
N8 C59 H59A 108.6 . . ?
C60 C59 H59B 108.6 . . ?
N8 C59 H59B 108.6 . . ?
H59A C59 H59B 107.6 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 N8 114.3(2) . . ?
C62 C61 H61A 108.7 . . ?
N8 C61 H61A 108.7 . . ?
C62 C61 H61B 108.7 . . ?
N8 C61 H61B 108.7 . . ?
H61A C61 H61B 107.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N9 C63 C64 179.3(4) . . ?
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 . . ?

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
Cu2 Cu1 N1 C1 -57.58(16) . . . . ?
Cu2 Cu1 N1 C16 132.36(15) . . . . ?
Cu2 Cu1 N4 C24 -54.87(17) . . . . ?
Cu2 Cu1 N4 C39 131.04(16) . . . . ?
C16 N1 C1 O1 -4.1(3) . . . . ?
Cu1 N1 C1 O1 -174.75(17) . . . . ?
C16 N1 C1 C2 170.53(17) . . . . ?
Cu1 N1 C1 C2 -0.1(2) . . . . ?
C6 N2 C2 C3 -2.5(3) . . . . ?
Cu2 N2 C2 C3 176.99(17) . . . . ?
C6 N2 C2 C1 177.28(18) . . . . ?
Cu2 N2 C2 C1 -3.3(3) . . . . ?
O1 C1 C2 N2 -134.4(2) . . . . ?
N1 C1 C2 N2 50.5(3) . . . . ?
O1 C1 C2 C3 45.4(3) . . . . ?
N1 C1 C2 C3 -129.7(2) . . . . ?
N2 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
C2 C3 C4 C5 2.7(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C2 N2 C6 C5 4.0(3) . . . . ?
Cu2 N2 C6 C5 -175.59(17) . . . . ?
C2 N2 C6 C7 -174.57(17) . . . . ?
Cu2 N2 C6 C7 5.9(2) . . . . ?
C4 C5 C6 N2 -2.2(3) . . . . ?
C4 C5 C6 C7 176.4(2) . . . . ?
C8 N3 C7 O2 -10.0(3) . . . . ?
Cu2 N3 C7 O2 -176.46(18) . . . . ?
C8 N3 C7 C6 168.89(18) . . . . ?
Cu2 N3 C7 C6 2.5(2) . . . . ?
N2 C6 C7 O2 173.22(18) . . . . ?
C5 C6 C7 O2 -5.4(3) . . . . ?
N2 C6 C7 N3 -5.9(3) . . . . ?
C5 C6 C7 N3 175.53(19) . . . . ?
C7 N3 C8 C9 121.1(2) . . . . ?
Cu2 N3 C8 C9 -74.1(2) . . . . ?
C7 N3 C8 C13 -64.3(3) . . . . ?
Cu2 N3 C8 C13 100.5(2) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
N3 C8 C9 C10 173.6(2) . . . . ?
C13 C8 C9 C15 178.0(2) . . . . ?
N3 C8 C9 C15 -7.4(3) . . . . ?
C8 C9 C10 C11 0.3(4) . . . . ?
C15 C9 C10 C11 -178.8(2) . . . . ?
C9 C10 C11 C12 0.5(4) . . . . ?
C10 C11 C12 C13 -0.4(4) . . . . ?
C11 C12 C13 C8 -0.4(4) . . . . ?
C11 C12 C13 C14 -179.8(2) . . . . ?
C9 C8 C13 C12 1.1(3) . . . . ?
N3 C8 C13 C12 -173.5(2) . . . . ?
C9 C8 C13 C14 -179.5(2) . . . . ?
N3 C8 C13 C14 5.9(3) . . . . ?
C1 N1 C16 C21 95.3(2) . . . . ?
Cu1 N1 C16 C21 -94.1(2) . . . . ?
C1 N1 C16 C17 -85.8(2) . . . . ?
Cu1 N1 C16 C17 84.9(2) . . . . ?
C21 C16 C17 C18 -1.8(3) . . . . ?
N1 C16 C17 C18 179.29(19) . . . . ?
C21 C16 C17 C23 178.5(2) . . . . ?
N1 C16 C17 C23 -0.4(3) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C23 C17 C18 C19 179.0(2) . . . . ?
C17 C18 C19 C20 2.0(3) . . . . ?
C18 C19 C20 C21 -0.9(3) . . . . ?
C17 C16 C21 C20 2.8(3) . . . . ?
N1 C16 C21 C20 -178.25(18) . . . . ?
C17 C16 C21 C22 -177.4(2) . . . . ?
N1 C16 C21 C22 1.5(3) . . . . ?
C19 C20 C21 C16 -1.5(3) . . . . ?
C19 C20 C21 C22 178.7(2) . . . . ?
C39 N4 C24 O3 -1.7(3) . . . . ?
Cu1 N4 C24 O3 -175.89(16) . . . . ?
C39 N4 C24 C25 172.94(18) . . . . ?
Cu1 N4 C24 C25 -1.3(3) . . . . ?
C29 N5 C25 C26 0.9(3) . . . . ?
Cu2 N5 C25 C26 -166.59(15) . . . . ?
C29 N5 C25 C24 -178.46(17) . . . . ?
Cu2 N5 C25 C24 14.1(3) . . . . ?
O3 C24 C25 N5 -143.80(19) . . . . ?
N4 C24 C25 N5 41.1(3) . . . . ?
O3 C24 C25 C26 36.8(3) . . . . ?
N4 C24 C25 C26 -138.3(2) . . . . ?
N5 C25 C26 C27 -2.7(3) . . . . ?
C24 C25 C26 C27 176.64(19) . . . . ?
C25 C26 C27 C28 1.9(3) . . . . ?
C26 C27 C28 C29 0.6(3) . . . . ?
C25 N5 C29 C28 1.8(3) . . . . ?
Cu2 N5 C29 C28 172.05(16) . . . . ?
C25 N5 C29 C30 -173.91(17) . . . . ?
Cu2 N5 C29 C30 -3.6(2) . . . . ?
C27 C28 C29 N5 -2.5(3) . . . . ?
C27 C28 C29 C30 173.26(19) . . . . ?
C31 N6 C30 O4 -13.9(3) . . . . ?
Cu2 N6 C30 O4 174.14(18) . . . . ?
C31 N6 C30 C29 162.60(17) . . . . ?
Cu2 N6 C30 C29 -9.4(2) . . . . ?
N5 C29 C30 O4 -174.08(18) . . . . ?
C28 C29 C30 O4 10.0(3) . . . . ?
N5 C29 C30 N6 9.0(3) . . . . ?
C28 C29 C30 N6 -166.93(18) . . . . ?
C30 N6 C31 C32 124.1(2) . . . . ?
Cu2 N6 C31 C32 -65.2(3) . . . . ?
C30 N6 C31 C36 -61.3(3) . . . . ?
Cu2 N6 C31 C36 109.3(2) . . . . ?
N6 C31 C32 C33 175.3(2) . . . . ?
C36 C31 C32 C33 0.8(3) . . . . ?
N6 C31 C32 C38 -5.4(3) . . . . ?
C36 C31 C32 C38 -179.9(2) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C38 C32 C33 C34 -179.0(2) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C33 C34 C35 C36 0.6(4) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
C34 C35 C36 C37 -177.4(2) . . . . ?
C32 C31 C36 C35 -1.2(3) . . . . ?
N6 C31 C36 C35 -175.8(2) . . . . ?
C32 C31 C36 C37 176.7(2) . . . . ?
N6 C31 C36 C37 2.0(3) . . . . ?
C24 N4 C39 C40 -92.7(2) . . . . ?
Cu1 N4 C39 C40 81.8(2) . . . . ?
C24 N4 C39 C44 91.2(2) . . . . ?
Cu1 N4 C39 C44 -94.3(2) . . . . ?
C44 C39 C40 C41 -3.1(3) . . . . ?
N4 C39 C40 C41 -179.3(2) . . . . ?
C44 C39 C40 C46 174.4(2) . . . . ?
N4 C39 C40 C46 -1.8(3) . . . . ?
C39 C40 C41 C42 2.0(4) . . . . ?
C46 C40 C41 C42 -175.5(2) . . . . ?
C40 C41 C42 C43 0.0(4) . . . . ?
C41 C42 C43 C44 -0.9(4) . . . . ?
C42 C43 C44 C39 -0.3(3) . . . . ?
C42 C43 C44 C45 177.7(2) . . . . ?
C40 C39 C44 C43 2.3(3) . . . . ?
N4 C39 C44 C43 178.38(19) . . . . ?
C40 C39 C44 C45 -175.7(2) . . . . ?
N4 C39 C44 C45 0.4(3) . . . . ?
C49 N7 C47 C48 -64.8(2) . . . . ?
C53 N7 C47 C48 57.3(3) . . . . ?
C51 N7 C47 C48 175.2(2) . . . . ?
C53 N7 C49 C50 63.5(3) . . . . ?
C51 N7 C49 C50 -56.2(3) . . . . ?
C47 N7 C49 C50 -173.9(2) . . . . ?
C49 N7 C51 C52 -49.3(3) . . . . ?
C53 N7 C51 C52 -171.1(2) . . . . ?
C47 N7 C51 C52 68.3(3) . . . . ?
C49 N7 C53 C54 171.2(2) . . . . ?
C51 N7 C53 C54 -66.8(3) . . . . ?
C47 N7 C53 C54 51.1(3) . . . . ?
C57 N8 C55 C56 59.4(3) . . . . ?
C59 N8 C55 C56 -59.6(3) . . . . ?
C61 N8 C55 C56 -179.2(2) . . . . ?
C55 N8 C57 C58 167.2(2) . . . . ?
C59 N8 C57 C58 -71.4(2) . . . . ?
C61 N8 C57 C58 47.7(3) . . . . ?
C55 N8 C59 C60 -53.5(3) . . . . ?
C57 N8 C59 C60 -173.09(19) . . . . ?
C61 N8 C59 C60 65.9(2) . . . . ?
C55 N8 C61 C62 -63.7(3) . . . . ?
C57 N8 C61 C62 56.0(2) . . . . ?
C59 N8 C61 C62 174.74(19) . . . . ?

_refine_diff_density_max         0.856
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.074

####################################################################### 
# 
# 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_Complex9
_database_code_depnum_ccdc_archive 'CCDC 2008138'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-07-20 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H64 Cu3 N12 O4, CF3SO3, C2H3N'
_chemical_formula_sum            'C59 H67 Cu3 F3 N13 O7 S'
_chemical_formula_weight         1349.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   14.2445(4)
_cell_length_b                   19.3006(5)
_cell_length_c                   23.1317(6)
_cell_angle_alpha                94.181(2)
_cell_angle_beta                 91.182(2)
_cell_angle_gamma                106.030(2)
_cell_volume                     6090.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18439
_cell_measurement_theta_min      3.4320
_cell_measurement_theta_max      76.2410

_exptl_crystal_description       Prism
_exptl_crystal_colour            dark-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_F_000             2792
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.141
_shelx_estimated_absorpt_T_min   0.740
_shelx_estimated_absorpt_T_max   0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86717
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_reflns_number            46442
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.939
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             23092
_reflns_number_gt                18655
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?

# start Validation Reply Form
_vrf_PLAT971_Complex9            
;
PROBLEM:  Check Calcd Resid. Dens.  1.04A   From Cu3             2.67 eA-3   
RESPONSE: The mentioned Q peak is a single peak with a distance of 1.04 angstrom 
          to Cu(3). The distance of Cu(3)-Q is too short for a regular 
          metal-donor bond. It should be a false peak derived from the 
          constranits applied to the strongly diordered structures.
;

# end Validation Reply Form


# start Validation Reply Form
_vrf_PLAT973_Complex9            
;
PROBLEM:  Check Calcd Positive Resid. Density on       Cu5       1.54 eA-3   
RESPONSE: It should be a false peak due to the constranits applied to 
          the strongly diordered structures.
;

# end Validation Reply Form


# start Validation Reply Form
_vrf_DIFMX02_Complex9            
;
PROBLEM:   The maximum difference density is > 0.1*ZMAX*0.75  The relevant 
           atom site should be identified. 
RESPONSE: The structure model was derived from a piece of low-quality crystal,
which provided poor diffraction and low-quality data. The maximum difference 
density is closed to the metal Cu(3) with the distance of Cu(3)-Q1 being as 
1.039 angstrom.This is a bond distance for an organic triple bond, and should 
not be defined as any bond for low-valence Cu(I) metal center. Meanwhile, no 
similar difference density was found closed to the analogous Cu(I) centers in 
the same unit (Cu(5) and Cu(7)), which implies that the Q1 was a fake signal, 
derived from low-quality crystal.
;

# end Validation Reply Form




# start Validation Reply Form
_vrf_PLAT094_Complex9            
;
PROBLEM:  Ratio of Maximum / Minimum Residual Density ....       2.36 Report 
RESPONSE: Same explaination as above is applied to this alert. 
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT097_Complex9            
;
PROBLEM:   Large Reported Max.  (Positive) Residual Density       2.59 eA-3  
RESPONSE: Same explaination as above is applied to this alert. 
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT250_Complex9            
;
PROBLEM:  Large U3/U1 Ratio for Average U(i,j) Tensor ....        2.2 Note  
RESPONSE: The structure model was derived from a piece of low-quality crystal, 
which was grown by diffusion of Et2O into a solution of compound in MeCN. 
Part of ligand (C64-C74, N15-N17) in the moiety of Cu4/Cu5 was treated as 
disordered model with the occupancies of 0.75 and 0.25. The two solvated MeCN 
molecules were also treated as two-part disordered model with the occupancies
of 0.64/0.36 and 0.77/0.23, respectively. However, the treatment of two 
CF3SO3- anions as two-part models did not give satisfied result. Thus, one
CF3SO3- anion was treated as three-part disordered model with the occupancies
of 0.4/0.3/0.3, and the other CF3SO3- was treated as four-part model with the
occupancies of 0.35/0.30/0.20/0.15. All the bond lengths and bond angles of 
disordered atoms were restrained by command DFIX, with the constraint of their
temperature factors by command DELU/SIMU. Same reason is applied to the ALERTs 
in the following "Alert level C". 
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+3.1700P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         23092
_refine_ls_number_parameters     2065
_refine_ls_number_restraints     2505
_refine_ls_R_factor_all          0.0711
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1598
_refine_ls_wR_factor_gt          0.1477
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.81312(3) 0.00410(2) 0.51209(2) 0.01685(10) Uani 1 1 d . . . . .
Cu2 Cu 1.17069(3) 0.47297(2) 0.49749(2) 0.01978(10) Uani 1 1 d . . . . .
Cu3 Cu 0.96465(3) 0.24617(2) 0.50660(2) 0.02483(11) Uani 1 1 d . . . . .
Cu6 Cu 0.49348(3) 0.28866(2) 0.89409(2) 0.01996(10) Uani 1 1 d . . . . .
Cu7 Cu 0.500000 0.500000 1.000000 0.02100(13) Uani 1 2 d S . P . .
Cu4 Cu 0.51763(3) 0.21263(2) 0.11411(2) 0.02056(10) Uani 1 1 d . . . . .
Cu5 Cu 0.500000 0.000000 0.000000 0.03041(16) Uani 1 2 d S . P . .
O1 O 0.63506(17) -0.17414(11) 0.42410(10) 0.0284(5) Uani 1 1 d . . . . .
O2 O 0.90889(15) 0.09780(10) 0.49500(8) 0.0204(4) Uani 1 1 d . . . . .
O3 O 1.36309(16) 0.64318(12) 0.58677(10) 0.0296(5) Uani 1 1 d . . . . .
O4 O 1.05818(15) 0.38790(11) 0.51339(9) 0.0234(4) Uani 1 1 d . . . . .
O7 O 0.3278(2) 0.12474(12) 0.78558(10) 0.0366(6) Uani 1 1 d . . . . .
O8 O 0.47449(14) 0.36043(11) 0.95749(8) 0.0198(4) Uani 1 1 d . . . . .
O5 O 0.69861(17) 0.38184(11) 0.21165(9) 0.0265(4) Uani 1 1 d . . . . .
O6 O 0.52764(15) 0.13838(11) 0.05002(9) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.73126(17) -0.09715(12) 0.49887(10) 0.0201(5) Uani 1 1 d . . . . .
N2 N 0.78851(17) 0.00276(12) 0.42994(10) 0.0182(4) Uani 1 1 d . . . . .
N3 N 0.91960(19) 0.18797(13) 0.43736(11) 0.0242(5) Uani 1 1 d . . . . .
N4 N 0.6921(2) 0.13676(15) 0.43828(13) 0.0305(6) Uani 1 1 d . . . . .
N5 N 0.72108(18) 0.06355(13) 0.56565(11) 0.0229(5) Uani 1 1 d . . . . .
N6 N 0.87666(18) -0.00580(13) 0.58856(10) 0.0216(5) Uani 1 1 d . . . . .
N7 N 1.26557(18) 0.57002(13) 0.51049(11) 0.0232(5) Uani 1 1 d . . . . .
N8 N 1.18226(17) 0.47746(13) 0.58057(10) 0.0205(5) Uani 1 1 d . . . . .
N9 N 1.01092(19) 0.30332(13) 0.57626(11) 0.0250(5) Uani 1 1 d . . . . .
N10 N 1.2370(2) 0.32687(14) 0.59014(12) 0.0281(5) Uani 1 1 d . . . . .
N11 N 1.25381(19) 0.39704(14) 0.45573(11) 0.0250(5) Uani 1 1 d . . . . .
N12 N 1.12425(18) 0.48184(13) 0.41652(11) 0.0233(5) Uani 1 1 d . . . . .
N19 N 0.4619(2) 0.19844(13) 0.84232(11) 0.0269(5) Uani 1 1 d . . . . .
N20 N 0.35388(19) 0.27167(13) 0.88830(10) 0.0232(5) Uani 1 1 d . . . . .
N21 N 0.37963(18) 0.43329(14) 0.97711(11) 0.0224(5) Uani 1 1 d . . . . .
N22 N 0.3612(2) 0.42315(14) 0.84162(11) 0.0287(6) Uani 1 1 d . . . . .
N23 N 0.5780(2) 0.37781(14) 0.84014(11) 0.0251(5) Uani 1 1 d . . . . .
N24 N 0.62674(19) 0.28502(14) 0.92369(11) 0.0245(5) Uani 1 1 d . . . . .
N13 N 0.55741(19) 0.30365(13) 0.16447(11) 0.0251(5) Uani 1 1 d . . . . .
N14 N 0.65745(19) 0.22846(13) 0.11406(10) 0.0219(5) Uani 1 1 d . . . . .
N18 N 0.38364(19) 0.21982(14) 0.08872(12) 0.0253(5) Uani 1 1 d . . . . .
C1 C 0.6942(2) -0.11691(15) 0.44410(12) 0.0202(5) Uani 1 1 d . . . . .
C2 C 0.7362(2) -0.05961(15) 0.40328(13) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.7297(2) -0.06902(16) 0.34308(13) 0.0271(6) Uani 1 1 d . . . . .
H3A H 0.693012 -0.113488 0.323374 0.032 Uiso 1 1 calc R U . . .
C4 C 0.7783(3) -0.01141(17) 0.31275(13) 0.0325(7) Uani 1 1 d . . . . .
H4A H 0.775460 -0.016502 0.271541 0.039 Uiso 1 1 calc R U . . .
C5 C 0.8316(3) 0.05409(16) 0.34182(13) 0.0279(6) Uani 1 1 d . . . . .
H5A H 0.864672 0.093754 0.321050 0.034 Uiso 1 1 calc R U . . .
C6 C 0.8346(2) 0.05933(15) 0.40199(12) 0.0209(5) Uani 1 1 d . . . . .
C7 C 0.8905(2) 0.11930(15) 0.44579(12) 0.0204(5) Uani 1 1 d . . . . .
C8 C 0.8913(3) 0.21774(15) 0.38730(13) 0.0284(7) Uani 1 1 d . . . . .
C9 C 0.9569(3) 0.23744(17) 0.34346(14) 0.0335(7) Uani 1 1 d . . . . .
H9A H 1.017846 0.226313 0.344788 0.040 Uiso 1 1 calc R U . . .
C10 C 0.9330(3) 0.27349(18) 0.29766(14) 0.0399(9) Uani 1 1 d . . . . .
H10A H 0.977773 0.287042 0.267867 0.048 Uiso 1 1 calc R U . . .
C11 C 0.8450(3) 0.28942(19) 0.29555(15) 0.0436(10) Uani 1 1 d . . . . .
H11A H 0.828924 0.314068 0.264366 0.052 Uiso 1 1 calc R U . . .
C12 C 0.7792(3) 0.26943(19) 0.33918(16) 0.0406(9) Uani 1 1 d . . . . .
H12A H 0.718194 0.280382 0.337221 0.049 Uiso 1 1 calc R U . . .
C13 C 0.8013(3) 0.23349(17) 0.38589(14) 0.0319(7) Uani 1 1 d . . . . .
C14 C 0.7316(3) 0.21548(18) 0.43458(15) 0.0345(7) Uani 1 1 d . . . . .
H14A H 0.766147 0.237665 0.471819 0.041 Uiso 1 1 calc R U . . .
H14B H 0.676695 0.236726 0.428478 0.041 Uiso 1 1 calc R U . . .
C15 C 0.6261(3) 0.1052(2) 0.38784(17) 0.0396(8) Uani 1 1 d . . . . .
H15A H 0.661548 0.115651 0.352189 0.059 Uiso 1 1 calc R U . . .
H15B H 0.601866 0.052771 0.389664 0.059 Uiso 1 1 calc R U . . .
H15C H 0.570851 0.126244 0.387964 0.059 Uiso 1 1 calc R U . . .
C16 C 0.6392(3) 0.1212(2) 0.49162(17) 0.0385(8) Uani 1 1 d . . . . .
H16A H 0.597195 0.070706 0.487227 0.046 Uiso 1 1 calc R U . . .
H16B H 0.595902 0.153276 0.496638 0.046 Uiso 1 1 calc R U . . .
C17 C 0.7051(2) 0.13122(17) 0.54639(15) 0.0299(7) Uani 1 1 d . . . . .
H17A H 0.769388 0.164868 0.539325 0.036 Uiso 1 1 calc R U . . .
H17B H 0.675933 0.154224 0.578265 0.036 Uiso 1 1 calc R U . . .
C18 C 0.6270(2) 0.01408(18) 0.58063(14) 0.0303(7) Uani 1 1 d . . . . .
H18A H 0.638094 -0.030470 0.593309 0.045 Uiso 1 1 calc R U . . .
H18B H 0.598661 0.037554 0.612024 0.045 Uiso 1 1 calc R U . . .
H18C H 0.581897 0.002398 0.546489 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7893(2) 0.08455(16) 0.61801(13) 0.0254(6) Uani 1 1 d . . . . .
H19A H 0.755459 0.102384 0.650392 0.030 Uiso 1 1 calc R U . . .
H19B H 0.846339 0.124603 0.609416 0.030 Uiso 1 1 calc R U . . .
C20 C 0.8247(2) 0.02201(16) 0.63664(12) 0.0257(6) Uani 1 1 d . . . . .
H20A H 0.869512 0.038312 0.671270 0.031 Uiso 1 1 calc R U . . .
H20B H 0.768211 -0.017324 0.647162 0.031 Uiso 1 1 calc R U . . .
C21 C 0.9816(2) 0.03663(17) 0.59165(13) 0.0259(6) Uani 1 1 d . . . . .
H21A H 1.015638 0.018387 0.560156 0.039 Uiso 1 1 calc R U . . .
H21B H 0.986624 0.087727 0.587750 0.039 Uiso 1 1 calc R U . . .
H21C H 1.011656 0.031653 0.629055 0.039 Uiso 1 1 calc R U . . .
C22 C 0.8716(2) -0.08400(16) 0.59241(13) 0.0239(6) Uani 1 1 d . . . . .
H22A H 0.907245 -0.088680 0.628453 0.029 Uiso 1 1 calc R U . . .
H22B H 0.905476 -0.100089 0.559275 0.029 Uiso 1 1 calc R U . . .
C23 C 0.7690(2) -0.13352(15) 0.59219(13) 0.0230(6) Uani 1 1 d . . . . .
C24 C 0.7401(2) -0.17406(17) 0.63980(14) 0.0283(6) Uani 1 1 d . . . . .
H24A H 0.784734 -0.168240 0.672057 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6479(3) -0.22251(16) 0.64110(14) 0.0306(7) Uani 1 1 d . . . . .
H25A H 0.630550 -0.250632 0.673285 0.037 Uiso 1 1 calc R U . . .
C26 C 0.5813(2) -0.22942(16) 0.59476(14) 0.0277(6) Uani 1 1 d . . . . .
H26A H 0.517547 -0.261577 0.595663 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6079(2) -0.18930(15) 0.54697(13) 0.0235(6) Uani 1 1 d . . . . .
H27A H 0.561822 -0.194532 0.515524 0.028 Uiso 1 1 calc R U . . .
C28 C 0.7018(2) -0.14119(14) 0.54462(12) 0.0200(5) Uani 1 1 d . . . . .
C29 C 1.2983(2) 0.59001(16) 0.56620(13) 0.0229(6) Uani 1 1 d . . . . .
C30 C 1.2409(2) 0.53779(15) 0.60723(13) 0.0211(5) Uani 1 1 d . . . . .
C31 C 1.2414(2) 0.55009(16) 0.66700(13) 0.0239(6) Uani 1 1 d . . . . .
H31A H 1.284442 0.592163 0.686691 0.029 Uiso 1 1 calc R U . . .
C32 C 1.1768(2) 0.49890(16) 0.69739(13) 0.0245(6) Uani 1 1 d . . . . .
H32A H 1.174277 0.507036 0.738254 0.029 Uiso 1 1 calc R U . . .
C33 C 1.1160(2) 0.43606(16) 0.66884(13) 0.0232(6) Uani 1 1 d . . . . .
H33A H 1.072312 0.400982 0.689571 0.028 Uiso 1 1 calc R U . . .
C34 C 1.1213(2) 0.42637(15) 0.60915(13) 0.0204(5) Uani 1 1 d . . . . .
C35 C 1.0602(2) 0.36849(15) 0.56568(12) 0.0211(5) Uani 1 1 d . . . . .
C36 C 1.0199(2) 0.27305(16) 0.63014(14) 0.0278(6) Uani 1 1 d . . . . .
C37 C 0.9450(2) 0.26449(18) 0.66877(14) 0.0315(7) Uani 1 1 d . . . . .
H37A H 0.890488 0.282200 0.660890 0.038 Uiso 1 1 calc R U . . .
C38 C 0.9498(3) 0.2298(2) 0.71924(15) 0.0393(8) Uani 1 1 d . . . . .
H38A H 0.898990 0.224209 0.745954 0.047 Uiso 1 1 calc R U . . .
C39 C 1.0293(3) 0.2036(2) 0.73008(16) 0.0424(9) Uani 1 1 d . . . . .
H39A H 1.033020 0.179800 0.764214 0.051 Uiso 1 1 calc R U . . .
C40 C 1.1031(3) 0.21230(19) 0.69121(16) 0.0387(8) Uani 1 1 d . . . . .
H40A H 1.157489 0.194550 0.699300 0.046 Uiso 1 1 calc R U . . .
C41 C 1.1000(3) 0.24642(17) 0.64034(14) 0.0303(7) Uani 1 1 d . . . . .
C42 C 1.1785(3) 0.25182(18) 0.59636(15) 0.0330(7) Uani 1 1 d . . . . .
H42A H 1.222768 0.223324 0.608160 0.040 Uiso 1 1 calc R U . . .
H42B H 1.147314 0.230106 0.558186 0.040 Uiso 1 1 calc R U . . .
C43 C 1.2984(3) 0.3543(2) 0.64287(15) 0.0361(7) Uani 1 1 d . . . . .
H43A H 1.257034 0.351180 0.676458 0.054 Uiso 1 1 calc R U . . .
H43B H 1.344194 0.325271 0.647747 0.054 Uiso 1 1 calc R U . . .
H43C H 1.335079 0.404858 0.639757 0.054 Uiso 1 1 calc R U . . .
C44 C 1.2989(2) 0.33152(18) 0.53981(14) 0.0297(6) Uani 1 1 d . . . . .
H44A H 1.331144 0.292168 0.539663 0.036 Uiso 1 1 calc R U . . .
H44B H 1.350890 0.377988 0.544533 0.036 Uiso 1 1 calc R U . . .
C45 C 1.2453(2) 0.32640(16) 0.48081(13) 0.0277(6) Uani 1 1 d . . . . .
H45A H 1.271007 0.295478 0.452933 0.033 Uiso 1 1 calc R U . . .
H45B H 1.175177 0.301972 0.484915 0.033 Uiso 1 1 calc R U . . .
C46 C 1.3568(2) 0.43397(19) 0.44681(15) 0.0314(7) Uani 1 1 d . . . . .
H46A H 1.393355 0.444572 0.484264 0.047 Uiso 1 1 calc R U . . .
H46B H 1.384533 0.402725 0.421195 0.047 Uiso 1 1 calc R U . . .
H46C H 1.361142 0.479258 0.429034 0.047 Uiso 1 1 calc R U . . .
C47 C 1.1979(2) 0.38082(17) 0.39889(13) 0.0281(6) Uani 1 1 d . . . . .
H47A H 1.133870 0.345527 0.403621 0.034 Uiso 1 1 calc R U . . .
H47B H 1.234086 0.358198 0.370619 0.034 Uiso 1 1 calc R U . . .
C48 C 1.1812(2) 0.44774(17) 0.37491(13) 0.0281(6) Uani 1 1 d . . . . .
H48A H 1.244848 0.482765 0.368825 0.034 Uiso 1 1 calc R U . . .
H48B H 1.144670 0.434321 0.337000 0.034 Uiso 1 1 calc R U . . .
C49 C 1.0174(2) 0.44517(17) 0.40700(14) 0.0279(6) Uani 1 1 d . . . . .
H49A H 1.005242 0.393285 0.411095 0.042 Uiso 1 1 calc R U . . .
H49B H 0.980911 0.465746 0.435760 0.042 Uiso 1 1 calc R U . . .
H49C H 0.996053 0.452429 0.367918 0.042 Uiso 1 1 calc R U . . .
C50 C 1.1393(2) 0.56079(16) 0.40986(14) 0.0272(6) Uani 1 1 d . . . . .
H50A H 1.103321 0.580305 0.440201 0.033 Uiso 1 1 calc R U . . .
H50B H 1.110183 0.566015 0.371758 0.033 Uiso 1 1 calc R U . . .
C51 C 1.2444(2) 0.60602(16) 0.41388(14) 0.0274(6) Uani 1 1 d . . . . .
C52 C 1.2814(3) 0.64507(18) 0.36723(15) 0.0334(7) Uani 1 1 d . . . . .
H52A H 1.241399 0.640185 0.332956 0.040 Uiso 1 1 calc R U . . .
C53 C 1.3757(3) 0.69105(19) 0.36984(15) 0.0379(8) Uani 1 1 d . . . . .
H53A H 1.398845 0.719148 0.338351 0.045 Uiso 1 1 calc R U . . .
C54 C 1.4360(3) 0.69574(19) 0.41889(15) 0.0366(8) Uani 1 1 d . . . . .
H54A H 1.501302 0.725982 0.420390 0.044 Uiso 1 1 calc R U . . .
C55 C 1.4010(2) 0.65617(17) 0.46584(14) 0.0309(7) Uani 1 1 d . . . . .
H55A H 1.442869 0.659396 0.499007 0.037 Uiso 1 1 calc R U . . .
C56 C 1.3049(2) 0.61181(16) 0.46468(14) 0.0259(6) Uani 1 1 d . . . . .
C101 C 0.3674(3) 0.17369(16) 0.82339(13) 0.0281(7) Uani 1 1 d . . . . .
C102 C 0.3031(3) 0.21254(16) 0.85581(13) 0.0270(6) Uani 1 1 d . . . . .
C103 C 0.2023(3) 0.19069(17) 0.85629(15) 0.0340(7) Uani 1 1 d . . . . .
H10B H 0.165448 0.149500 0.832580 0.041 Uiso 1 1 calc R U . . .
C104 C 0.1563(3) 0.23055(19) 0.89235(17) 0.0373(8) Uani 1 1 d . . . . .
H10C H 0.087187 0.215560 0.894480 0.045 Uiso 1 1 calc R U . . .
C105 C 0.2106(2) 0.29239(18) 0.92550(16) 0.0318(7) Uani 1 1 d . . . . .
H10D H 0.179278 0.320223 0.949831 0.038 Uiso 1 1 calc R U . . .
C106 C 0.3118(2) 0.31231(15) 0.92203(12) 0.0224(6) Uani 1 1 d . . . . .
C107 C 0.3906(2) 0.37264(15) 0.95399(11) 0.0197(5) Uani 1 1 d . . . . .
C108 C 0.2943(2) 0.45721(16) 0.96685(14) 0.0258(6) Uani 1 1 d . . . . .
C109 C 0.2284(3) 0.4564(2) 1.01027(16) 0.0355(7) Uani 1 1 d . . . . .
H10E H 0.236359 0.436269 1.045696 0.043 Uiso 1 1 calc R U . . .
C110 C 0.1501(3) 0.4857(3) 1.0014(2) 0.0490(10) Uani 1 1 d . . . . .
H11B H 0.104321 0.484982 1.030747 0.059 Uiso 1 1 calc R U . . .
C111 C 0.1392(3) 0.5155(3) 0.9502(2) 0.0481(10) Uani 1 1 d . . . . .
H11C H 0.085718 0.535054 0.944371 0.058 Uiso 1 1 calc R U . . .
C112 C 0.2063(2) 0.51704(19) 0.90700(17) 0.0348(7) Uani 1 1 d . . . . .
H11D H 0.198192 0.537580 0.871786 0.042 Uiso 1 1 calc R U . . .
C113 C 0.2852(2) 0.48872(16) 0.91498(14) 0.0274(6) Uani 1 1 d . . . . .
C114 C 0.3600(2) 0.49431(17) 0.86915(14) 0.0291(6) Uani 1 1 d . . . . .
H11E H 0.345842 0.524235 0.838934 0.035 Uiso 1 1 calc R U . . .
H11F H 0.425557 0.519126 0.886967 0.035 Uiso 1 1 calc R U . . .
C115 C 0.2696(3) 0.3912(2) 0.80729(15) 0.0381(8) Uani 1 1 d . . . . .
H11G H 0.214138 0.386427 0.832561 0.057 Uiso 1 1 calc R U . . .
H11H H 0.264107 0.422521 0.776634 0.057 Uiso 1 1 calc R U . . .
H11I H 0.269323 0.343370 0.789772 0.057 Uiso 1 1 calc R U . . .
C116 C 0.4447(3) 0.4305(2) 0.80395(14) 0.0373(8) Uani 1 1 d . . . . .
H11J H 0.448327 0.471392 0.779848 0.045 Uiso 1 1 calc R U . . .
H11K H 0.433105 0.386009 0.777468 0.045 Uiso 1 1 calc R U . . .
C117 C 0.5426(3) 0.44313(17) 0.83685(14) 0.0316(7) Uani 1 1 d . . . . .
H11L H 0.592444 0.480039 0.817991 0.038 Uiso 1 1 calc R U . . .
H11M H 0.536986 0.463196 0.876841 0.038 Uiso 1 1 calc R U . . .
C118 C 0.5974(3) 0.35176(19) 0.78089(14) 0.0355(8) Uani 1 1 d . . . . .
H11N H 0.536489 0.337617 0.757020 0.053 Uiso 1 1 calc R U . . .
H11O H 0.645298 0.390509 0.763462 0.053 Uiso 1 1 calc R U . . .
H11P H 0.623384 0.309943 0.783046 0.053 Uiso 1 1 calc R U . . .
C119 C 0.6699(2) 0.39916(17) 0.87617(14) 0.0289(6) Uani 1 1 d . . . . .
H11Q H 0.660076 0.426198 0.912514 0.035 Uiso 1 1 calc R U . . .
H11R H 0.721592 0.431760 0.855053 0.035 Uiso 1 1 calc R U . . .
C120 C 0.7034(2) 0.33400(17) 0.89099(14) 0.0286(6) Uani 1 1 d . . . . .
H12B H 0.715614 0.307582 0.854892 0.034 Uiso 1 1 calc R U . . .
H12C H 0.765251 0.350317 0.914819 0.034 Uiso 1 1 calc R U . . .
C121 C 0.6428(2) 0.30971(17) 0.98627(13) 0.0266(6) Uani 1 1 d . . . . .
H12D H 0.592962 0.278052 1.008397 0.040 Uiso 1 1 calc R U . . .
H12E H 0.707818 0.307929 0.999556 0.040 Uiso 1 1 calc R U . . .
H12F H 0.638275 0.359459 0.992212 0.040 Uiso 1 1 calc R U . . .
C122 C 0.6300(3) 0.20790(17) 0.91632(14) 0.0295(7) Uani 1 1 d . . . . .
H12G H 0.577038 0.178141 0.938404 0.035 Uiso 1 1 calc R U . . .
H12H H 0.692964 0.204918 0.933406 0.035 Uiso 1 1 calc R U . . .
C123 C 0.6195(3) 0.17604(17) 0.85423(15) 0.0325(7) Uani 1 1 d . . . . .
C124 C 0.6950(3) 0.14987(18) 0.83183(18) 0.0390(8) Uani 1 1 d . . . . .
H12I H 0.751901 0.154106 0.855507 0.047 Uiso 1 1 calc R U . . .
C125 C 0.6879(4) 0.1179(2) 0.7757(2) 0.0516(12) Uani 1 1 d . . . . .
H12J H 0.739090 0.099763 0.761024 0.062 Uiso 1 1 calc R U . . .
C126 C 0.6046(4) 0.1128(2) 0.74101(18) 0.0534(12) Uani 1 1 d . . . . .
H12K H 0.599539 0.091347 0.702370 0.064 Uiso 1 1 calc R U . . .
C127 C 0.5295(3) 0.13840(19) 0.76192(16) 0.0428(9) Uani 1 1 d . . . . .
H12L H 0.473619 0.134722 0.737512 0.051 Uiso 1 1 calc R U . . .
C128 C 0.5350(3) 0.16979(17) 0.81890(14) 0.0323(7) Uani 1 1 d . . . . .
C57 C 0.6540(2) 0.32980(15) 0.17761(12) 0.0229(6) Uani 1 1 d . . . . .
C58 C 0.7128(2) 0.28859(15) 0.14261(12) 0.0223(6) Uani 1 1 d . . . . .
C59 C 0.8131(2) 0.30952(16) 0.13748(14) 0.0269(6) Uani 1 1 d . . . . .
H59A H 0.853104 0.351749 0.158650 0.032 Uiso 1 1 calc R U . . .
C60 C 0.8534(2) 0.26668(18) 0.10030(17) 0.0335(7) Uani 1 1 d . . . . .
H60A H 0.921798 0.280367 0.095006 0.040 Uiso 1 1 calc R U . . .
C61 C 0.7939(2) 0.20345(18) 0.07057(16) 0.0332(7) Uani 1 1 d . . . . .
H61A H 0.821051 0.173725 0.045358 0.040 Uiso 1 1 calc R U . . .
C62 C 0.6938(2) 0.18541(16) 0.07899(13) 0.0251(6) Uani 1 1 d . . . . .
C63 C 0.6110(2) 0.12507(16) 0.05029(14) 0.0252(6) Uani 1 1 d . . . . .
N15 N 0.6161(5) 0.0629(4) 0.0286(2) 0.0249(11) Uani 0.748(5) 1 d . U P A 1
N16 N 0.6426(4) 0.0802(2) 0.1656(2) 0.0282(8) Uani 0.748(5) 1 d . U P A 1
N17 N 0.4297(4) 0.1278(3) 0.1708(2) 0.0275(9) Uani 0.748(5) 1 d . U P A 1
C64 C 0.7002(4) 0.0374(3) 0.0384(2) 0.0258(8) Uani 0.748(5) 1 d . U P A 1
C65 C 0.7615(4) 0.0329(3) -0.0068(2) 0.0301(8) Uani 0.748(5) 1 d . U P A 1
H65A H 0.749753 0.049574 -0.043131 0.036 Uiso 0.748(5) 1 calc R U P A 1
C66 C 0.8401(4) 0.0041(3) 0.0009(3) 0.0349(9) Uani 0.748(5) 1 d . U P A 1
H66A H 0.882032 0.000847 -0.029969 0.042 Uiso 0.748(5) 1 calc R U P A 1
C67 C 0.8560(4) -0.0199(3) 0.0550(3) 0.0373(9) Uani 0.748(5) 1 d . U P A 1
H67A H 0.910365 -0.038403 0.061220 0.045 Uiso 0.748(5) 1 calc R U P A 1
C68 C 0.7927(4) -0.0169(3) 0.0999(2) 0.0332(9) Uani 0.748(5) 1 d . U P A 1
H68A H 0.803287 -0.034076 0.136232 0.040 Uiso 0.748(5) 1 calc R U P A 1
C69 C 0.7149(4) 0.0111(2) 0.0914(3) 0.0284(8) Uani 0.748(5) 1 d . U P A 1
C70 C 0.6425(4) 0.0083(2) 0.1387(2) 0.0287(8) Uani 0.748(5) 1 d . U P A 1
H70A H 0.576038 -0.016582 0.122132 0.034 Uiso 0.748(5) 1 calc R U P A 1
H70B H 0.657548 -0.020849 0.169223 0.034 Uiso 0.748(5) 1 calc R U P A 1
C71 C 0.7356(4) 0.1145(3) 0.1974(2) 0.0339(10) Uani 0.748(5) 1 d . U P A 1
H71A H 0.789336 0.118666 0.170922 0.051 Uiso 0.748(5) 1 calc R U P A 1
H71B H 0.735701 0.162774 0.213836 0.051 Uiso 0.748(5) 1 calc R U P A 1
H71C H 0.744073 0.084982 0.228789 0.051 Uiso 0.748(5) 1 calc R U P A 1
C72 C 0.5626(4) 0.0740(3) 0.2051(2) 0.0313(9) Uani 0.748(5) 1 d . U P A 1
H72A H 0.576020 0.119020 0.231146 0.038 Uiso 0.748(5) 1 calc R U P A 1
H72B H 0.560629 0.033664 0.229534 0.038 Uiso 0.748(5) 1 calc R U P A 1
C73 C 0.4620(4) 0.0609(3) 0.1744(2) 0.0299(9) Uani 0.748(5) 1 d . U P A 1
H73A H 0.464006 0.038846 0.134651 0.036 Uiso 0.748(5) 1 calc R U P A 1
H73B H 0.413055 0.025878 0.195366 0.036 Uiso 0.748(5) 1 calc R U P A 1
C74 C 0.4125(4) 0.1560(3) 0.2298(2) 0.0328(10) Uani 0.748(5) 1 d . U P A 1
H74A H 0.474262 0.170889 0.252829 0.049 Uiso 0.748(5) 1 calc R U P A 1
H74B H 0.386465 0.197686 0.226962 0.049 Uiso 0.748(5) 1 calc R U P A 1
H74C H 0.365351 0.118082 0.248475 0.049 Uiso 0.748(5) 1 calc R U P A 1
C75 C 0.3400(3) 0.10561(18) 0.13628(16) 0.0367(7) Uani 0.748(5) 1 d . U P A 1
H75A H 0.288662 0.072878 0.157535 0.044 Uiso 0.748(5) 1 calc R U P A 1
H75B H 0.349546 0.079037 0.099640 0.044 Uiso 0.748(5) 1 calc R U P A 1
C76 C 0.3083(3) 0.17163(19) 0.12306(16) 0.0355(7) Uani 0.748(5) 1 d . U P A 1
H76A H 0.244949 0.156446 0.100757 0.043 Uiso 0.748(5) 1 calc R U P A 1
H76B H 0.299527 0.198399 0.159772 0.043 Uiso 0.748(5) 1 calc R U P A 1
N15' N 0.6289(16) 0.0701(13) 0.0159(9) 0.0249(16) Uani 0.252(5) 1 d . U P A 2
N16' N 0.6682(11) 0.0744(7) 0.1485(6) 0.0292(12) Uani 0.252(5) 1 d . U P A 2
N17' N 0.4504(13) 0.1178(10) 0.1671(9) 0.0296(13) Uani 0.252(5) 1 d . U P A 2
C64' C 0.7182(12) 0.0465(8) 0.0178(7) 0.0266(12) Uani 0.252(5) 1 d . U P A 2
C65' C 0.7746(10) 0.0513(8) -0.0316(7) 0.0297(13) Uani 0.252(5) 1 d . U P A 2
H65B H 0.757068 0.071368 -0.065097 0.036 Uiso 0.252(5) 1 calc R U P A 2
C66' C 0.8586(11) 0.0254(8) -0.0301(7) 0.0349(14) Uani 0.252(5) 1 d . U P A 2
H66B H 0.902834 0.030426 -0.060714 0.042 Uiso 0.252(5) 1 calc R U P A 2
C67' C 0.8717(12) -0.0091(8) 0.0217(8) 0.0360(14) Uani 0.252(5) 1 d . U P A 2
H67B H 0.920754 -0.033939 0.021365 0.043 Uiso 0.252(5) 1 calc R U P A 2
C68' C 0.8194(13) -0.0096(8) 0.0719(9) 0.0336(12) Uani 0.252(5) 1 d . U P A 2
H68B H 0.837331 -0.026459 0.106914 0.040 Uiso 0.252(5) 1 calc R U P A 2
C69' C 0.7396(11) 0.0166(8) 0.0662(8) 0.0304(11) Uani 0.252(5) 1 d . U P A 2
C70' C 0.6757(13) 0.0068(7) 0.1156(8) 0.0286(12) Uani 0.252(5) 1 d . U P A 2
H70C H 0.699419 -0.022459 0.142849 0.034 Uiso 0.252(5) 1 calc R U P A 2
H70D H 0.609224 -0.021478 0.101158 0.034 Uiso 0.252(5) 1 calc R U P A 2
C71' C 0.7658(12) 0.1098(8) 0.1790(7) 0.0297(17) Uani 0.252(5) 1 d . U P A 2
H71D H 0.817099 0.117117 0.150658 0.044 Uiso 0.252(5) 1 calc R U P A 2
H71E H 0.765206 0.156595 0.198246 0.044 Uiso 0.252(5) 1 calc R U P A 2
H71F H 0.778726 0.078619 0.208023 0.044 Uiso 0.252(5) 1 calc R U P A 2
C72' C 0.5918(13) 0.0631(9) 0.1893(7) 0.0314(13) Uani 0.252(5) 1 d . U P A 2
H72C H 0.606979 0.104961 0.218762 0.038 Uiso 0.252(5) 1 calc R U P A 2
H72D H 0.591449 0.019634 0.209547 0.038 Uiso 0.252(5) 1 calc R U P A 2
C73' C 0.4878(12) 0.0534(9) 0.1620(7) 0.0295(14) Uani 0.252(5) 1 d . U P A 2
H73C H 0.488007 0.037666 0.120284 0.035 Uiso 0.252(5) 1 calc R U P A 2
H73D H 0.441465 0.013804 0.180359 0.035 Uiso 0.252(5) 1 calc R U P A 2
C74' C 0.4452(13) 0.1412(8) 0.2291(7) 0.0313(16) Uani 0.252(5) 1 d . U P A 2
H74D H 0.420401 0.183831 0.232190 0.047 Uiso 0.252(5) 1 calc R U P A 2
H74E H 0.401154 0.101930 0.248192 0.047 Uiso 0.252(5) 1 calc R U P A 2
H74F H 0.510601 0.153295 0.247937 0.047 Uiso 0.252(5) 1 calc R U P A 2
C75' C 0.3400(3) 0.10561(18) 0.13628(16) 0.0367(7) Uani 0.252(5) 1 d . . P A 2
H75C H 0.336101 0.075291 0.099419 0.044 Uiso 0.252(5) 1 calc R U P A 2
H75D H 0.291534 0.077384 0.161891 0.044 Uiso 0.252(5) 1 calc R U P A 2
C76' C 0.3083(3) 0.17163(19) 0.12306(16) 0.0355(7) Uani 0.252(5) 1 d . . P A 2
H76C H 0.244949 0.156446 0.100757 0.043 Uiso 0.252(5) 1 calc R U P A 2
H76D H 0.299527 0.198399 0.159772 0.043 Uiso 0.252(5) 1 calc R U P A 2
C77 C 0.3623(2) 0.19657(18) 0.02610(14) 0.0286(6) Uani 1 1 d . . . . .
H77A H 0.362160 0.145850 0.019026 0.043 Uiso 1 1 calc R U . . .
H77B H 0.298131 0.201736 0.014639 0.043 Uiso 1 1 calc R U . . .
H77C H 0.412579 0.226762 0.003300 0.043 Uiso 1 1 calc R U . . .
C78 C 0.3832(2) 0.29724(17) 0.09776(15) 0.0289(6) Uani 1 1 d . . . . .
H78A H 0.319507 0.301541 0.083038 0.035 Uiso 1 1 calc R U . . .
H78B H 0.434602 0.326489 0.074340 0.035 Uiso 1 1 calc R U . . .
C79 C 0.4002(3) 0.32878(17) 0.16034(15) 0.0312(7) Uani 1 1 d . . . . .
C80 C 0.3289(3) 0.3550(2) 0.18674(19) 0.0423(9) Uani 1 1 d . . . . .
H80A H 0.269734 0.351830 0.165580 0.051 Uiso 1 1 calc R U . . .
C81 C 0.3424(3) 0.3860(2) 0.2436(2) 0.0506(11) Uani 1 1 d . . . . .
H81A H 0.292934 0.403900 0.260979 0.061 Uiso 1 1 calc R U . . .
C82 C 0.4275(3) 0.3905(2) 0.27456(17) 0.0469(10) Uani 1 1 d . . . . .
H82A H 0.436752 0.411879 0.313332 0.056 Uiso 1 1 calc R U . . .
C83 C 0.5009(3) 0.36403(18) 0.24956(15) 0.0366(8) Uani 1 1 d . . . . .
H83A H 0.559039 0.366509 0.271448 0.044 Uiso 1 1 calc R U . . .
C84 C 0.4876(2) 0.33376(16) 0.19185(14) 0.0295(7) Uani 1 1 d . . . . .
C85 C 0.9525(6) 0.9117(4) 0.7854(3) 0.0578(9) Uani 0.4 1 d D U P B 1
F1 F 0.9714(5) 0.9076(5) 0.7301(3) 0.0665(11) Uani 0.4 1 d D U P B 1
F2 F 0.8721(5) 0.8551(4) 0.7904(3) 0.0644(13) Uani 0.4 1 d D U P B 1
F3 F 1.0247(5) 0.8955(5) 0.8145(3) 0.0599(12) Uani 0.4 1 d D U P B 1
S1 S 0.9321(2) 0.9973(2) 0.81460(16) 0.0490(6) Uani 0.4 1 d D U P B 1
O9 O 1.0268(4) 1.0476(5) 0.8083(4) 0.0583(10) Uani 0.4 1 d D U P B 1
O10 O 0.9081(6) 0.9805(5) 0.8736(3) 0.0524(13) Uani 0.4 1 d D U P B 1
O11 O 0.8522(5) 1.0026(7) 0.7769(3) 0.0519(12) Uani 0.4 1 d D U P B 1
C85' C 0.9515(7) 0.9175(5) 0.8055(4) 0.0582(9) Uani 0.3 1 d D U P C 2
F1' F 0.8917(7) 0.8705(6) 0.7679(4) 0.0676(14) Uani 0.3 1 d D U P C 2
F2' F 0.9240(6) 0.9047(5) 0.8593(3) 0.0601(12) Uani 0.3 1 d D U P C 2
F3' F 1.0421(5) 0.9141(6) 0.8010(4) 0.0586(12) Uani 0.3 1 d D U P C 2
S1' S 0.9505(3) 1.0080(2) 0.78861(18) 0.0499(7) Uani 0.3 1 d D U P C 2
O9' O 0.9950(7) 1.0089(7) 0.7326(3) 0.0616(12) Uani 0.3 1 d D U P C 2
O10' O 0.8487(6) 1.0064(9) 0.7882(5) 0.0522(13) Uani 0.3 1 d D U P C 2
O11' O 1.0088(7) 1.0564(6) 0.8350(4) 0.0523(12) Uani 0.3 1 d D U P C 2
C85" C 1.0014(6) 0.9938(5) 0.7727(4) 0.0561(9) Uani 0.3 1 d D U P D 3
F1" F 1.0460(6) 1.0481(5) 0.7406(4) 0.0628(13) Uani 0.3 1 d D U P D 3
F2" F 0.9498(6) 0.9424(5) 0.7349(4) 0.0626(12) Uani 0.3 1 d D U P D 3
F3" F 1.0691(6) 0.9702(5) 0.7977(3) 0.0593(11) Uani 0.3 1 d D U P D 3
S1" S 0.9265(3) 1.0274(3) 0.82563(18) 0.0461(7) Uani 0.3 1 d D U P D 3
O9" O 0.8585(6) 1.0476(6) 0.7889(4) 0.0544(12) Uani 0.3 1 d D U P D 3
O10" O 0.8858(8) 0.9688(5) 0.8610(4) 0.0552(13) Uani 0.3 1 d D U P D 3
O11" O 0.9994(6) 1.0860(5) 0.8564(4) 0.0559(14) Uani 0.3 1 d D U P D 3
N25 N 0.9230(8) 0.2461(7) 0.9518(5) 0.088(2) Uani 0.630(8) 1 d D U P E 1
C87 C 0.9465(7) 0.2859(6) 0.9158(6) 0.0706(19) Uani 0.630(8) 1 d D U P E 1
C88 C 0.9866(6) 0.3354(5) 0.8740(5) 0.076(2) Uani 0.630(8) 1 d D U P E 1
H88A H 0.940408 0.362765 0.864793 0.114 Uiso 0.630(8) 1 calc R U P E 1
H88B H 0.998771 0.308570 0.838594 0.114 Uiso 0.630(8) 1 calc R U P E 1
H88C H 1.048271 0.368841 0.889722 0.114 Uiso 0.630(8) 1 calc R U P E 1
N25' N 0.8881(12) 0.2224(8) 0.9342(9) 0.083(3) Uani 0.370(8) 1 d D U P E 2
C87' C 0.9271(15) 0.2826(10) 0.9425(12) 0.079(3) Uani 0.370(8) 1 d D U P E 2
C88' C 0.9769(12) 0.3553(8) 0.9628(10) 0.086(3) Uani 0.370(8) 1 d D U P E 2
H88D H 1.011798 0.380511 0.930986 0.129 Uiso 0.370(8) 1 calc R U P E 2
H88E H 1.023836 0.355195 0.994412 0.129 Uiso 0.370(8) 1 calc R U P E 2
H88F H 0.929430 0.380046 0.977087 0.129 Uiso 0.370(8) 1 calc R U P E 2
N26 N 0.8754(4) 0.7170(3) 0.9245(3) 0.0759(17) Uani 0.779(7) 1 d D U P F 1
C89 C 0.9104(7) 0.7718(5) 0.9402(5) 0.0743(19) Uani 0.779(7) 1 d D U P F 1
C90 C 0.9616(6) 0.8464(4) 0.9606(5) 0.089(2) Uani 0.779(7) 1 d D U P F 1
H90A H 1.015000 0.846855 0.988155 0.133 Uiso 0.779(7) 1 calc R U P F 1
H90B H 0.915723 0.869233 0.979894 0.133 Uiso 0.779(7) 1 calc R U P F 1
H90C H 0.988258 0.873292 0.927539 0.133 Uiso 0.779(7) 1 calc R U P F 1
N26' N 0.9326(17) 0.7872(15) 0.8307(12) 0.090(4) Uani 0.221(7) 1 d D U P F 2
C89' C 0.9248(19) 0.7890(16) 0.8795(13) 0.080(3) Uani 0.221(7) 1 d D U P F 2
C90' C 0.928(3) 0.794(2) 0.9458(13) 0.081(3) Uani 0.221(7) 1 d D U P F 2
H90D H 0.939523 0.749973 0.959383 0.122 Uiso 0.221(7) 1 calc R U P F 2
H90E H 0.866153 0.799589 0.959839 0.122 Uiso 0.221(7) 1 calc R U P F 2
H90F H 0.981698 0.836031 0.960780 0.122 Uiso 0.221(7) 1 calc R U P F 2
C86 C 0.93886(15) 0.47488(16) 0.78012(10) 0.0395(4) Uani 0.2 1 d D U P G 1
F4 F 1.0249(9) 0.4609(10) 0.7955(6) 0.0474(11) Uani 0.2 1 d D U P G 1
F5 F 0.8661(9) 0.4147(7) 0.7827(6) 0.0471(11) Uani 0.2 1 d D U P G 1
F6 F 0.9560(9) 0.5034(8) 0.7238(5) 0.0500(10) Uani 0.2 1 d D U P G 1
S2 S 0.9138(3) 0.5485(3) 0.8172(2) 0.0553(6) Uani 0.2 1 d D U P G 1
O12 O 0.8249(11) 0.5575(11) 0.7846(8) 0.0532(12) Uani 0.2 1 d D U P G 1
O13 O 0.8868(11) 0.5462(10) 0.8730(6) 0.0537(11) Uani 0.2 1 d D U P G 1
O14 O 0.9905(10) 0.6052(9) 0.7949(8) 0.0542(12) Uani 0.2 1 d D U P G 1
C86' C 0.9390(6) 0.4482(5) 0.7964(4) 0.0470(7) Uani 0.3 1 d D U P H 2
F4' F 1.0303(6) 0.4376(6) 0.8077(5) 0.0468(11) Uani 0.3 1 d D U P H 2
F5' F 0.9032(6) 0.4139(5) 0.8510(4) 0.0500(12) Uani 0.3 1 d D U P H 2
F6' F 0.9033(6) 0.4082(5) 0.7544(4) 0.0518(9) Uani 0.3 1 d D U P H 2
S2' S 0.93472(19) 0.53337(19) 0.80339(13) 0.0531(5) Uani 0.3 1 d D U P H 2
O12' O 0.9992(7) 0.5680(6) 0.7608(5) 0.0531(10) Uani 0.3 1 d D U P H 2
O13' O 0.9681(8) 0.5641(7) 0.8668(4) 0.0530(11) Uani 0.3 1 d D U P H 2
O14' O 0.8315(8) 0.5271(7) 0.7920(6) 0.0534(11) Uani 0.3 1 d D U P H 2
C86" C 0.9138(3) 0.5485(3) 0.8172(2) 0.0553(6) Uani 0.35 1 d D U P I 3
F4" F 0.8170(6) 0.5498(6) 0.8043(4) 0.0538(11) Uani 0.35 1 d D U P I 3
F5" F 0.9250(6) 0.5523(5) 0.8725(3) 0.0557(11) Uani 0.35 1 d D U P I 3
F6" F 0.9621(5) 0.6175(5) 0.8051(4) 0.0568(10) Uani 0.35 1 d D U P I 3
S2" S 0.93886(15) 0.47488(16) 0.78012(10) 0.0395(4) Uani 0.35 1 d D U P I 3
O12" O 1.0370(6) 0.4901(6) 0.8068(4) 0.0500(10) Uani 0.35 1 d D U P I 3
O13" O 0.8601(6) 0.4119(5) 0.8024(4) 0.0469(10) Uani 0.35 1 d D U P I 3
O14" O 0.9243(6) 0.4810(6) 0.7215(4) 0.0502(10) Uani 0.35 1 d D U P I 3
C86* S 0.93472(19) 0.53337(19) 0.80339(13) 0.0531(5) Uani 0.15 1 d D U P J 4
F4* O 0.9715(14) 0.5809(12) 0.7687(9) 0.0544(12) Uani 0.15 1 d D U P J 4
F5* O 0.9846(14) 0.5696(13) 0.8576(8) 0.0545(12) Uani 0.15 1 d D U P J 4
F6* O 0.8400(13) 0.5415(14) 0.8154(10) 0.0539(11) Uani 0.15 1 d D U P J 4
S2* C 0.9390(6) 0.4482(5) 0.7964(4) 0.0470(7) Uani 0.15 1 d D U P J 4
O12* F 1.0468(10) 0.4530(14) 0.8051(10) 0.0464(12) Uani 0.15 1 d D U P J 4
O13* F 0.8780(11) 0.4041(9) 0.8311(7) 0.0451(12) Uani 0.15 1 d D U P J 4
O14* F 0.9186(10) 0.4300(10) 0.7321(6) 0.0494(11) Uani 0.15 1 d D U P J 4


_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 N2 1.922(2) . ?
Cu1 N1 1.978(2) . ?
Cu1 O2 2.013(2) . ?
Cu1 N6 2.016(2) . ?
Cu1 N5 2.294(3) . ?
Cu2 N8 1.919(2) . ?
Cu2 N7 1.982(2) . ?
Cu2 N12 2.008(3) . ?
Cu2 O4 2.015(2) . ?
Cu2 N11 2.298(3) . ?
Cu3 N3 1.880(2) . ?
Cu3 N9 1.882(2) . ?
Cu6 N20 1.924(3) . ?
Cu6 N19 1.977(2) . ?
Cu6 O8 2.017(2) . ?
Cu6 N24 2.026(3) . ?
Cu6 N23 2.280(2) . ?
Cu7 N21 1.877(3) 2_667 ?
Cu7 N21 1.877(3) . ?
Cu4 N14 1.930(3) . ?
Cu4 N13 1.972(2) . ?
Cu4 O6 2.021(2) . ?
Cu4 N18 2.030(3) . ?
Cu4 N17' 2.276(19) . ?
Cu4 N17 2.285(6) . ?
Cu5 N15 1.837(7) 2_655 ?
Cu5 N15 1.837(7) . ?
Cu5 N15' 1.97(2) 2_655 ?
Cu5 N15' 1.97(2) . ?
O1 C1 1.241(4) . ?
O2 C7 1.286(3) . ?
O3 C29 1.232(4) . ?
O4 C35 1.294(4) . ?
O7 C101 1.241(4) . ?
O8 C107 1.283(4) . ?
O5 C57 1.243(4) . ?
O6 C63 1.283(4) . ?
N1 C1 1.349(4) . ?
N1 C28 1.404(4) . ?
N2 C2 1.327(4) . ?
N2 C6 1.329(4) . ?
N3 C7 1.305(4) . ?
N3 C8 1.428(4) . ?
N4 C16 1.466(5) . ?
N4 C15 1.467(4) . ?
N4 C14 1.477(4) . ?
N5 C18 1.479(4) . ?
N5 C17 1.483(4) . ?
N5 C19 1.495(4) . ?
N6 C21 1.491(4) . ?
N6 C20 1.497(4) . ?
N6 C22 1.500(4) . ?
N7 C29 1.353(4) . ?
N7 C56 1.409(4) . ?
N8 C30 1.331(4) . ?
N8 C34 1.345(4) . ?
N9 C35 1.303(4) . ?
N9 C36 1.432(4) . ?
N10 C43 1.462(4) . ?
N10 C44 1.468(4) . ?
N10 C42 1.477(4) . ?
N11 C46 1.469(4) . ?
N11 C47 1.490(4) . ?
N11 C45 1.496(4) . ?
N12 C49 1.495(4) . ?
N12 C50 1.499(4) . ?
N12 C48 1.501(4) . ?
N19 C101 1.350(5) . ?
N19 C128 1.408(5) . ?
N20 C106 1.331(4) . ?
N20 C102 1.337(4) . ?
N21 C107 1.301(4) . ?
N21 C108 1.435(4) . ?
N22 C115 1.468(4) . ?
N22 C116 1.470(5) . ?
N22 C114 1.476(4) . ?
N23 C119 1.479(4) . ?
N23 C118 1.483(4) . ?
N23 C117 1.487(4) . ?
N24 C121 1.484(4) . ?
N24 C120 1.492(4) . ?
N24 C122 1.500(4) . ?
N13 C57 1.348(4) . ?
N13 C84 1.421(4) . ?
N14 C58 1.329(4) . ?
N14 C62 1.332(4) . ?
N18 C77 1.484(4) . ?
N18 C78 1.495(4) . ?
N18 C76 1.496(4) . ?
N18 C76' 1.496(4) . ?
C1 C2 1.511(4) . ?
C2 C3 1.389(4) . ?
C3 C4 1.385(5) . ?
C3 H3A 0.9500 . ?
C4 C5 1.397(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.387(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.512(4) . ?
C8 C9 1.395(5) . ?
C8 C13 1.397(5) . ?
C9 C10 1.395(5) . ?
C9 H9A 0.9500 . ?
C10 C11 1.371(6) . ?
C10 H10A 0.9500 . ?
C11 C12 1.394(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.401(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.512(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.529(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.517(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.509(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.400(4) . ?
C23 C28 1.415(4) . ?
C24 C25 1.388(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.391(5) . ?
C25 H25A 0.9500 . ?
C26 C27 1.395(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.407(4) . ?
C27 H27A 0.9500 . ?
C29 C30 1.517(4) . ?
C30 C31 1.385(4) . ?
C31 C32 1.394(4) . ?
C31 H31A 0.9500 . ?
C32 C33 1.392(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.386(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.510(4) . ?
C36 C37 1.388(5) . ?
C36 C41 1.397(5) . ?
C37 C38 1.397(5) . ?
C37 H37A 0.9500 . ?
C38 C39 1.387(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.380(6) . ?
C39 H39A 0.9500 . ?
C40 C41 1.395(5) . ?
C40 H40A 0.9500 . ?
C41 C42 1.515(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.533(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.517(4) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.507(4) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.390(5) . ?
C51 C56 1.422(5) . ?
C52 C53 1.388(5) . ?
C52 H52A 0.9500 . ?
C53 C54 1.392(5) . ?
C53 H53A 0.9500 . ?
C54 C55 1.395(5) . ?
C54 H54A 0.9500 . ?
C55 C56 1.398(4) . ?
C55 H55A 0.9500 . ?
C101 C102 1.514(5) . ?
C102 C103 1.380(5) . ?
C103 C104 1.387(5) . ?
C103 H10B 0.9500 . ?
C104 C105 1.394(5) . ?
C104 H10C 0.9500 . ?
C105 C106 1.392(5) . ?
C105 H10D 0.9500 . ?
C106 C107 1.510(4) . ?
C108 C109 1.387(5) . ?
C108 C113 1.403(5) . ?
C109 C110 1.401(5) . ?
C109 H10E 0.9500 . ?
C110 C111 1.377(6) . ?
C110 H11B 0.9500 . ?
C111 C112 1.394(6) . ?
C111 H11C 0.9500 . ?
C112 C113 1.394(5) . ?
C112 H11D 0.9500 . ?
C113 C114 1.506(5) . ?
C114 H11E 0.9900 . ?
C114 H11F 0.9900 . ?
C115 H11G 0.9800 . ?
C115 H11H 0.9800 . ?
C115 H11I 0.9800 . ?
C116 C117 1.525(5) . ?
C116 H11J 0.9900 . ?
C116 H11K 0.9900 . ?
C117 H11L 0.9900 . ?
C117 H11M 0.9900 . ?
C118 H11N 0.9800 . ?
C118 H11O 0.9800 . ?
C118 H11P 0.9800 . ?
C119 C120 1.521(4) . ?
C119 H11Q 0.9900 . ?
C119 H11R 0.9900 . ?
C120 H12B 0.9900 . ?
C120 H12C 0.9900 . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C122 C123 1.508(5) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
C123 C124 1.401(5) . ?
C123 C128 1.413(6) . ?
C124 C125 1.386(6) . ?
C124 H12I 0.9500 . ?
C125 C126 1.395(7) . ?
C125 H12J 0.9500 . ?
C126 C127 1.378(6) . ?
C126 H12K 0.9500 . ?
C127 C128 1.401(5) . ?
C127 H12L 0.9500 . ?
C57 C58 1.514(4) . ?
C58 C59 1.383(4) . ?
C59 C60 1.389(5) . ?
C59 H59A 0.9500 . ?
C60 C61 1.401(5) . ?
C60 H60A 0.9500 . ?
C61 C62 1.392(5) . ?
C61 H61A 0.9500 . ?
C62 C63 1.511(4) . ?
C63 N15 1.288(8) . ?
C63 N15' 1.36(2) . ?
N15 C64 1.436(8) . ?
N16 C72 1.461(7) . ?
N16 C71 1.462(6) . ?
N16 C70 1.479(6) . ?
N17 C75 1.435(7) . ?
N17 C74 1.481(6) . ?
N17 C73 1.492(6) . ?
C64 C65 1.388(7) . ?
C64 C69 1.393(7) . ?
C65 C66 1.394(7) . ?
C65 H65A 0.9500 . ?
C66 C67 1.401(8) . ?
C66 H66A 0.9500 . ?
C67 C68 1.399(8) . ?
C67 H67A 0.9500 . ?
C68 C69 1.376(7) . ?
C68 H68A 0.9500 . ?
C69 C70 1.513(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 C73 1.533(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.513(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
N15' C64' 1.47(3) . ?
N16' C72' 1.44(2) . ?
N16' C70' 1.49(2) . ?
N16' C71' 1.504(19) . ?
N17' C73' 1.48(2) . ?
N17' C74' 1.48(2) . ?
N17' C75' 1.663(18) . ?
C64' C69' 1.36(2) . ?
C64' C65' 1.40(2) . ?
C65' C66' 1.419(19) . ?
C65' H65B 0.9500 . ?
C66' C67' 1.44(2) . ?
C66' H66B 0.9500 . ?
C67' C68' 1.39(3) . ?
C67' H67B 0.9500 . ?
C68' C69' 1.37(2) . ?
C68' H68B 0.9500 . ?
C69' C70' 1.46(2) . ?
C70' H70C 0.9900 . ?
C70' H70D 0.9900 . ?
C71' H71D 0.9800 . ?
C71' H71E 0.9800 . ?
C71' H71F 0.9800 . ?
C72' C73' 1.56(2) . ?
C72' H72C 0.9900 . ?
C72' H72D 0.9900 . ?
C73' H73C 0.9900 . ?
C73' H73D 0.9900 . ?
C74' H74D 0.9800 . ?
C74' H74E 0.9800 . ?
C74' H74F 0.9800 . ?
C75' C76' 1.513(5) . ?
C75' H75C 0.9900 . ?
C75' H75D 0.9900 . ?
C76' H76C 0.9900 . ?
C76' H76D 0.9900 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.517(5) . ?
C78 H78A 0.9900 . ?
C78 H78B 0.9900 . ?
C79 C80 1.388(5) . ?
C79 C84 1.406(5) . ?
C80 C81 1.392(6) . ?
C80 H80A 0.9500 . ?
C81 C82 1.373(7) . ?
C81 H81A 0.9500 . ?
C82 C83 1.402(6) . ?
C82 H82A 0.9500 . ?
C83 C84 1.405(5) . ?
C83 H83A 0.9500 . ?
C85 F1 1.316(8) . ?
C85 F3 1.338(8) . ?
C85 F2 1.362(8) . ?
C85 S1 1.837(7) . ?
S1 O9 1.445(6) . ?
S1 O11 1.449(6) . ?
S1 O10 1.451(6) . ?
C85' F3' 1.315(8) . ?
C85' F1' 1.316(8) . ?
C85' F2' 1.334(8) . ?
C85' S1' 1.821(8) . ?
S1' O10' 1.442(7) . ?
S1' O11' 1.451(7) . ?
S1' O9' 1.453(7) . ?
C85" F3" 1.315(8) . ?
C85" F2" 1.317(8) . ?
C85" F1" 1.348(8) . ?
C85" S1" 1.839(7) . ?
S1" O9" 1.427(7) . ?
S1" O11" 1.437(7) . ?
S1" O10" 1.442(7) . ?
N25 C87 1.165(14) . ?
C87 C88 1.426(13) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
N25' C87' 1.14(2) . ?
C87' C88' 1.425(19) . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
N26 C89 1.070(10) . ?
C89 C90 1.462(11) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
N26' C89' 1.14(2) . ?
C89' C90' 1.53(2) . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
C86 F5 1.332(12) . ?
C86 F4 1.372(12) . ?
C86 F6 1.450(11) . ?
C86 S2 1.732(6) . ?
S2 O13 1.353(13) . ?
S2 O14 1.450(13) . ?
S2 O12 1.518(15) . ?
C86' F6' 1.206(12) . ?
C86' F4' 1.394(12) . ?
C86' F5' 1.503(11) . ?
C86' S2' 1.657(9) . ?
S2' O12' 1.434(9) . ?
S2' O14' 1.459(11) . ?
S2' O13' 1.555(11) . ?
C86" F5" 1.279(9) . ?
C86" F6" 1.372(9) . ?
C86" F4" 1.413(9) . ?
C86" S2" 1.732(6) . ?
S2" O14" 1.386(8) . ?
S2" O12" 1.461(9) . ?
S2" O13" 1.538(8) . ?
C86* F4* 1.273(15) . ?
C86* F6* 1.432(16) . ?
C86* F5* 1.459(17) . ?
C86* S2* 1.657(9) . ?
S2* O13* 1.359(15) . ?
S2* O14* 1.505(15) . ?
S2* O12* 1.521(16) . ?

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
N2 Cu1 N1 82.08(10) . . ?
N2 Cu1 O2 79.41(9) . . ?
N1 Cu1 O2 158.43(9) . . ?
N2 Cu1 N6 160.86(10) . . ?
N1 Cu1 N6 97.21(10) . . ?
O2 Cu1 N6 96.67(9) . . ?
N2 Cu1 N5 112.74(9) . . ?
N1 Cu1 N5 105.43(9) . . ?
O2 Cu1 N5 91.94(9) . . ?
N6 Cu1 N5 85.98(10) . . ?
N8 Cu2 N7 82.05(11) . . ?
N8 Cu2 N12 161.99(10) . . ?
N7 Cu2 N12 97.94(10) . . ?
N8 Cu2 O4 79.52(9) . . ?
N7 Cu2 O4 158.06(10) . . ?
N12 Cu2 O4 95.95(9) . . ?
N8 Cu2 N11 111.02(10) . . ?
N7 Cu2 N11 106.80(10) . . ?
N12 Cu2 N11 86.32(10) . . ?
O4 Cu2 N11 90.94(9) . . ?
N3 Cu3 N9 179.03(12) . . ?
N20 Cu6 N19 81.94(11) . . ?
N20 Cu6 O8 79.14(9) . . ?
N19 Cu6 O8 157.70(10) . . ?
N20 Cu6 N24 159.92(10) . . ?
N19 Cu6 N24 97.37(11) . . ?
O8 Cu6 N24 96.37(9) . . ?
N20 Cu6 N23 114.18(10) . . ?
N19 Cu6 N23 105.98(10) . . ?
O8 Cu6 N23 92.56(9) . . ?
N24 Cu6 N23 85.41(10) . . ?
N21 Cu7 N21 180.0 2_667 . ?
N14 Cu4 N13 81.28(11) . . ?
N14 Cu4 O6 79.40(9) . . ?
N13 Cu4 O6 157.56(10) . . ?
N14 Cu4 N18 158.20(10) . . ?
N13 Cu4 N18 97.20(11) . . ?
O6 Cu4 N18 96.50(9) . . ?
N14 Cu4 N17' 109.4(4) . . ?
N13 Cu4 N17' 110.5(5) . . ?
O6 Cu4 N17' 86.7(5) . . ?
N18 Cu4 N17' 91.6(4) . . ?
N14 Cu4 N17 118.06(15) . . ?
N13 Cu4 N17 105.56(15) . . ?
O6 Cu4 N17 93.60(14) . . ?
N18 Cu4 N17 83.42(15) . . ?
N15 Cu5 N15 180.0 2_655 . ?
N15 Cu5 N15' 10.3(6) 2_655 2_655 ?
N15 Cu5 N15' 169.7(6) . 2_655 ?
N15' Cu5 N15' 180.0 2_655 . ?
C7 O2 Cu1 112.97(17) . . ?
C35 O4 Cu2 113.88(17) . . ?
C107 O8 Cu6 113.32(17) . . ?
C63 O6 Cu4 113.12(18) . . ?
C1 N1 C28 122.3(2) . . ?
C1 N1 Cu1 114.76(19) . . ?
C28 N1 Cu1 122.23(19) . . ?
C2 N2 C6 123.4(2) . . ?
C2 N2 Cu1 116.56(19) . . ?
C6 N2 Cu1 119.33(19) . . ?
C7 N3 C8 123.6(2) . . ?
C7 N3 Cu3 112.2(2) . . ?
C8 N3 Cu3 121.13(19) . . ?
C16 N4 C15 109.5(3) . . ?
C16 N4 C14 111.0(3) . . ?
C15 N4 C14 109.6(3) . . ?
C18 N5 C17 109.9(2) . . ?
C18 N5 C19 110.2(2) . . ?
C17 N5 C19 106.9(2) . . ?
C18 N5 Cu1 111.99(19) . . ?
C17 N5 Cu1 120.03(19) . . ?
C19 N5 Cu1 96.72(17) . . ?
C21 N6 C20 109.5(2) . . ?
C21 N6 C22 108.2(2) . . ?
C20 N6 C22 111.8(2) . . ?
C21 N6 Cu1 110.18(17) . . ?
C20 N6 Cu1 108.82(18) . . ?
C22 N6 Cu1 108.32(17) . . ?
C29 N7 C56 121.9(2) . . ?
C29 N7 Cu2 115.0(2) . . ?
C56 N7 Cu2 122.8(2) . . ?
C30 N8 C34 122.9(3) . . ?
C30 N8 Cu2 116.7(2) . . ?
C34 N8 Cu2 119.57(19) . . ?
C35 N9 C36 123.2(3) . . ?
C35 N9 Cu3 110.7(2) . . ?
C36 N9 Cu3 122.8(2) . . ?
C43 N10 C44 109.5(3) . . ?
C43 N10 C42 109.1(3) . . ?
C44 N10 C42 111.8(3) . . ?
C46 N11 C47 109.7(2) . . ?
C46 N11 C45 110.3(2) . . ?
C47 N11 C45 107.3(2) . . ?
C46 N11 Cu2 112.91(19) . . ?
C47 N11 Cu2 97.05(18) . . ?
C45 N11 Cu2 118.51(19) . . ?
C49 N12 C50 107.6(2) . . ?
C49 N12 C48 109.8(2) . . ?
C50 N12 C48 112.9(2) . . ?
C49 N12 Cu2 111.19(19) . . ?
C50 N12 Cu2 107.24(18) . . ?
C48 N12 Cu2 108.08(19) . . ?
C101 N19 C128 122.1(3) . . ?
C101 N19 Cu6 114.8(2) . . ?
C128 N19 Cu6 122.1(2) . . ?
C106 N20 C102 123.0(3) . . ?
C106 N20 Cu6 119.5(2) . . ?
C102 N20 Cu6 116.8(2) . . ?
C107 N21 C108 123.5(3) . . ?
C107 N21 Cu7 111.9(2) . . ?
C108 N21 Cu7 120.7(2) . . ?
C115 N22 C116 109.7(3) . . ?
C115 N22 C114 109.2(3) . . ?
C116 N22 C114 110.7(3) . . ?
C119 N23 C118 109.5(3) . . ?
C119 N23 C117 107.6(3) . . ?
C118 N23 C117 109.2(2) . . ?
C119 N23 Cu6 97.35(17) . . ?
C118 N23 Cu6 114.11(19) . . ?
C117 N23 Cu6 118.01(19) . . ?
C121 N24 C120 108.4(2) . . ?
C121 N24 C122 108.2(2) . . ?
C120 N24 C122 112.5(2) . . ?
C121 N24 Cu6 110.87(18) . . ?
C120 N24 Cu6 108.88(19) . . ?
C122 N24 Cu6 108.0(2) . . ?
C57 N13 C84 121.9(3) . . ?
C57 N13 Cu4 115.8(2) . . ?
C84 N13 Cu4 121.7(2) . . ?
C58 N14 C62 122.9(3) . . ?
C58 N14 Cu4 117.3(2) . . ?
C62 N14 Cu4 118.9(2) . . ?
C77 N18 C78 107.9(3) . . ?
C77 N18 C76 108.8(2) . . ?
C78 N18 C76 112.2(2) . . ?
C77 N18 C76' 108.8(2) . . ?
C78 N18 C76' 112.2(2) . . ?
C77 N18 Cu4 110.96(19) . . ?
C78 N18 Cu4 108.31(19) . . ?
C76 N18 Cu4 108.7(2) . . ?
C76' N18 Cu4 108.7(2) . . ?
O1 C1 N1 129.3(3) . . ?
O1 C1 C2 118.6(3) . . ?
N1 C1 C2 112.0(2) . . ?
N2 C2 C3 120.1(3) . . ?
N2 C2 C1 113.8(2) . . ?
C3 C2 C1 125.9(3) . . ?
C4 C3 C2 117.8(3) . . ?
C4 C3 H3A 121.1 . . ?
C2 C3 H3A 121.1 . . ?
C3 C4 C5 121.0(3) . . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.5 . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
N2 C6 C5 119.8(3) . . ?
N2 C6 C7 109.0(2) . . ?
C5 C6 C7 131.0(3) . . ?
O2 C7 N3 119.9(3) . . ?
O2 C7 C6 114.3(2) . . ?
N3 C7 C6 125.8(3) . . ?
C9 C8 C13 120.8(3) . . ?
C9 C8 N3 120.1(3) . . ?
C13 C8 N3 118.9(3) . . ?
C10 C9 C8 119.9(4) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 120.2(4) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.0(3) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C8 C13 C12 118.0(3) . . ?
C8 C13 C14 121.2(3) . . ?
C12 C13 C14 120.8(3) . . ?
N4 C14 C13 112.5(3) . . ?
N4 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 109.5 . . ?
N4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 C17 114.3(3) . . ?
N4 C16 H16A 108.7 . . ?
C17 C16 H16A 108.7 . . ?
N4 C16 H16B 108.7 . . ?
C17 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
N5 C17 C16 114.8(3) . . ?
N5 C17 H17A 108.6 . . ?
C16 C17 H17A 108.6 . . ?
N5 C17 H17B 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.5 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 C20 112.3(2) . . ?
N5 C19 H19A 109.1 . . ?
C20 C19 H19A 109.1 . . ?
N5 C19 H19B 109.1 . . ?
C20 C19 H19B 109.1 . . ?
H19A C19 H19B 107.9 . . ?
N6 C20 C19 110.3(2) . . ?
N6 C20 H20A 109.6 . . ?
C19 C20 H20A 109.6 . . ?
N6 C20 H20B 109.6 . . ?
C19 C20 H20B 109.6 . . ?
H20A C20 H20B 108.1 . . ?
N6 C21 H21A 109.5 . . ?
N6 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N6 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 114.2(2) . . ?
N6 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N6 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C28 119.1(3) . . ?
C24 C23 C22 119.2(3) . . ?
C28 C23 C22 121.7(3) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 H24A 119.1 . . ?
C23 C24 H24A 119.1 . . ?
C24 C25 C26 119.3(3) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C25 C26 C27 120.2(3) . . ?
C25 C26 H26A 119.9 . . ?
C27 C26 H26A 119.9 . . ?
C26 C27 C28 121.0(3) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.5 . . ?
N1 C28 C27 123.5(3) . . ?
N1 C28 C23 117.7(2) . . ?
C27 C28 C23 118.7(3) . . ?
O3 C29 N7 129.9(3) . . ?
O3 C29 C30 118.6(3) . . ?
N7 C29 C30 111.5(2) . . ?
N8 C30 C31 120.1(3) . . ?
N8 C30 C29 113.9(3) . . ?
C31 C30 C29 125.9(3) . . ?
C30 C31 C32 118.0(3) . . ?
C30 C31 H31A 121.0 . . ?
C32 C31 H31A 121.0 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32A 119.5 . . ?
C31 C32 H32A 119.5 . . ?
C34 C33 C32 117.8(3) . . ?
C34 C33 H33A 121.1 . . ?
C32 C33 H33A 121.1 . . ?
N8 C34 C33 120.1(3) . . ?
N8 C34 C35 109.1(2) . . ?
C33 C34 C35 130.6(3) . . ?
O4 C35 N9 119.0(3) . . ?
O4 C35 C34 114.5(2) . . ?
N9 C35 C34 126.4(3) . . ?
C37 C36 C41 121.0(3) . . ?
C37 C36 N9 119.7(3) . . ?
C41 C36 N9 119.0(3) . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38A 120.2 . . ?
C37 C38 H38A 120.2 . . ?
C40 C39 C38 119.9(3) . . ?
C40 C39 H39A 120.1 . . ?
C38 C39 H39A 120.1 . . ?
C39 C40 C41 121.8(4) . . ?
C39 C40 H40A 119.1 . . ?
C41 C40 H40A 119.1 . . ?
C40 C41 C36 117.8(3) . . ?
C40 C41 C42 121.3(3) . . ?
C36 C41 C42 120.9(3) . . ?
N10 C42 C41 113.4(3) . . ?
N10 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
N10 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
N10 C43 H43A 109.5 . . ?
N10 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
N10 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N10 C44 C45 115.2(3) . . ?
N10 C44 H44A 108.5 . . ?
C45 C44 H44A 108.5 . . ?
N10 C44 H44B 108.5 . . ?
C45 C44 H44B 108.5 . . ?
H44A C44 H44B 107.5 . . ?
N11 C45 C44 115.3(3) . . ?
N11 C45 H45A 108.4 . . ?
C44 C45 H45A 108.4 . . ?
N11 C45 H45B 108.4 . . ?
C44 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
N11 C46 H46A 109.5 . . ?
N11 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N11 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N11 C47 C48 112.7(3) . . ?
N11 C47 H47A 109.0 . . ?
C48 C47 H47A 109.0 . . ?
N11 C47 H47B 109.0 . . ?
C48 C47 H47B 109.0 . . ?
H47A C47 H47B 107.8 . . ?
N12 C48 C47 109.9(2) . . ?
N12 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
N12 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N12 C50 C51 115.1(3) . . ?
N12 C50 H50A 108.5 . . ?
C51 C50 H50A 108.5 . . ?
N12 C50 H50B 108.5 . . ?
C51 C50 H50B 108.5 . . ?
H50A C50 H50B 107.5 . . ?
C52 C51 C56 119.5(3) . . ?
C52 C51 C50 118.6(3) . . ?
C56 C51 C50 121.8(3) . . ?
C53 C52 C51 121.2(3) . . ?
C53 C52 H52A 119.4 . . ?
C51 C52 H52A 119.4 . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 H53A 120.2 . . ?
C54 C53 H53A 120.2 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54A 119.9 . . ?
C55 C54 H54A 119.9 . . ?
C54 C55 C56 120.8(3) . . ?
C54 C55 H55A 119.6 . . ?
C56 C55 H55A 119.6 . . ?
C55 C56 N7 123.4(3) . . ?
C55 C56 C51 118.7(3) . . ?
N7 C56 C51 117.9(3) . . ?
O7 C101 N19 130.0(3) . . ?
O7 C101 C102 117.9(3) . . ?
N19 C101 C102 112.1(3) . . ?
N20 C102 C103 120.3(3) . . ?
N20 C102 C101 113.1(3) . . ?
C103 C102 C101 126.5(3) . . ?
C102 C103 C104 118.2(3) . . ?
C102 C103 H10B 120.9 . . ?
C104 C103 H10B 120.9 . . ?
C103 C104 C105 120.6(3) . . ?
C103 C104 H10C 119.7 . . ?
C105 C104 H10C 119.7 . . ?
C106 C105 C104 118.3(3) . . ?
C106 C105 H10D 120.9 . . ?
C104 C105 H10D 120.9 . . ?
N20 C106 C105 119.6(3) . . ?
N20 C106 C107 108.9(3) . . ?
C105 C106 C107 131.4(3) . . ?
O8 C107 N21 119.6(3) . . ?
O8 C107 C106 114.4(2) . . ?
N21 C107 C106 125.9(3) . . ?
C109 C108 C113 121.0(3) . . ?
C109 C108 N21 120.0(3) . . ?
C113 C108 N21 118.6(3) . . ?
C108 C109 C110 119.3(3) . . ?
C108 C109 H10E 120.3 . . ?
C110 C109 H10E 120.3 . . ?
C111 C110 C109 120.3(4) . . ?
C111 C110 H11B 119.8 . . ?
C109 C110 H11B 119.8 . . ?
C110 C111 C112 120.2(3) . . ?
C110 C111 H11C 119.9 . . ?
C112 C111 H11C 119.9 . . ?
C113 C112 C111 120.6(3) . . ?
C113 C112 H11D 119.7 . . ?
C111 C112 H11D 119.7 . . ?
C112 C113 C108 118.6(3) . . ?
C112 C113 C114 119.9(3) . . ?
C108 C113 C114 121.5(3) . . ?
N22 C114 C113 112.8(3) . . ?
N22 C114 H11E 109.0 . . ?
C113 C114 H11E 109.0 . . ?
N22 C114 H11F 109.0 . . ?
C113 C114 H11F 109.0 . . ?
H11E C114 H11F 107.8 . . ?
N22 C115 H11G 109.5 . . ?
N22 C115 H11H 109.5 . . ?
H11G C115 H11H 109.5 . . ?
N22 C115 H11I 109.5 . . ?
H11G C115 H11I 109.5 . . ?
H11H C115 H11I 109.5 . . ?
N22 C116 C117 113.9(3) . . ?
N22 C116 H11J 108.8 . . ?
C117 C116 H11J 108.8 . . ?
N22 C116 H11K 108.8 . . ?
C117 C116 H11K 108.8 . . ?
H11J C116 H11K 107.7 . . ?
N23 C117 C116 115.1(3) . . ?
N23 C117 H11L 108.5 . . ?
C116 C117 H11L 108.5 . . ?
N23 C117 H11M 108.5 . . ?
C116 C117 H11M 108.5 . . ?
H11L C117 H11M 107.5 . . ?
N23 C118 H11N 109.5 . . ?
N23 C118 H11O 109.5 . . ?
H11N C118 H11O 109.5 . . ?
N23 C118 H11P 109.5 . . ?
H11N C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
N23 C119 C120 112.0(3) . . ?
N23 C119 H11Q 109.2 . . ?
C120 C119 H11Q 109.2 . . ?
N23 C119 H11R 109.2 . . ?
C120 C119 H11R 109.2 . . ?
H11Q C119 H11R 107.9 . . ?
N24 C120 C119 109.7(3) . . ?
N24 C120 H12B 109.7 . . ?
C119 C120 H12B 109.7 . . ?
N24 C120 H12C 109.7 . . ?
C119 C120 H12C 109.7 . . ?
H12B C120 H12C 108.2 . . ?
N24 C121 H12D 109.5 . . ?
N24 C121 H12E 109.5 . . ?
H12D C121 H12E 109.5 . . ?
N24 C121 H12F 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
N24 C122 C123 114.5(3) . . ?
N24 C122 H12G 108.6 . . ?
C123 C122 H12G 108.6 . . ?
N24 C122 H12H 108.6 . . ?
C123 C122 H12H 108.6 . . ?
H12G C122 H12H 107.6 . . ?
C124 C123 C128 119.4(3) . . ?
C124 C123 C122 118.5(4) . . ?
C128 C123 C122 122.1(3) . . ?
C125 C124 C123 121.1(4) . . ?
C125 C124 H12I 119.5 . . ?
C123 C124 H12I 119.5 . . ?
C124 C125 C126 119.0(4) . . ?
C124 C125 H12J 120.5 . . ?
C126 C125 H12J 120.5 . . ?
C127 C126 C125 121.1(4) . . ?
C127 C126 H12K 119.5 . . ?
C125 C126 H12K 119.5 . . ?
C126 C127 C128 120.5(4) . . ?
C126 C127 H12L 119.7 . . ?
C128 C127 H12L 119.7 . . ?
C127 C128 N19 123.2(4) . . ?
C127 C128 C123 119.0(3) . . ?
N19 C128 C123 117.8(3) . . ?
O5 C57 N13 129.8(3) . . ?
O5 C57 C58 118.4(3) . . ?
N13 C57 C58 111.7(2) . . ?
N14 C58 C59 120.9(3) . . ?
N14 C58 C57 112.9(3) . . ?
C59 C58 C57 126.1(3) . . ?
C58 C59 C60 117.7(3) . . ?
C58 C59 H59A 121.1 . . ?
C60 C59 H59A 121.1 . . ?
C59 C60 C61 120.5(3) . . ?
C59 C60 H60A 119.7 . . ?
C61 C60 H60A 119.7 . . ?
C62 C61 C60 118.2(3) . . ?
C62 C61 H61A 120.9 . . ?
C60 C61 H61A 120.9 . . ?
N14 C62 C61 119.7(3) . . ?
N14 C62 C63 109.4(3) . . ?
C61 C62 C63 130.6(3) . . ?
O6 C63 N15 118.7(4) . . ?
O6 C63 N15' 122.5(10) . . ?
O6 C63 C62 114.5(3) . . ?
N15 C63 C62 126.8(4) . . ?
N15' C63 C62 121.1(10) . . ?
C63 N15 C64 122.1(5) . . ?
C63 N15 Cu5 115.7(5) . . ?
C64 N15 Cu5 120.5(5) . . ?
C72 N16 C71 109.4(4) . . ?
C72 N16 C70 110.7(4) . . ?
C71 N16 C70 110.3(4) . . ?
C75 N17 C74 110.4(4) . . ?
C75 N17 C73 105.4(4) . . ?
C74 N17 C73 109.7(4) . . ?
C75 N17 Cu4 98.5(3) . . ?
C74 N17 Cu4 115.0(3) . . ?
C73 N17 Cu4 116.7(3) . . ?
C65 C64 C69 120.3(5) . . ?
C65 C64 N15 119.6(4) . . ?
C69 C64 N15 119.9(5) . . ?
C64 C65 C66 120.4(5) . . ?
C64 C65 H65A 119.8 . . ?
C66 C65 H65A 119.8 . . ?
C65 C66 C67 118.7(5) . . ?
C65 C66 H66A 120.6 . . ?
C67 C66 H66A 120.6 . . ?
C68 C67 C66 120.6(5) . . ?
C68 C67 H67A 119.7 . . ?
C66 C67 H67A 119.7 . . ?
C69 C68 C67 119.9(5) . . ?
C69 C68 H68A 120.1 . . ?
C67 C68 H68A 120.1 . . ?
C68 C69 C64 120.1(6) . . ?
C68 C69 C70 119.1(5) . . ?
C64 C69 C70 120.7(4) . . ?
N16 C70 C69 113.8(4) . . ?
N16 C70 H70A 108.8 . . ?
C69 C70 H70A 108.8 . . ?
N16 C70 H70B 108.8 . . ?
C69 C70 H70B 108.8 . . ?
H70A C70 H70B 107.7 . . ?
N16 C71 H71A 109.5 . . ?
N16 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N16 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N16 C72 C73 113.9(4) . . ?
N16 C72 H72A 108.8 . . ?
C73 C72 H72A 108.8 . . ?
N16 C72 H72B 108.8 . . ?
C73 C72 H72B 108.8 . . ?
H72A C72 H72B 107.7 . . ?
N17 C73 C72 113.9(4) . . ?
N17 C73 H73A 108.8 . . ?
C72 C73 H73A 108.8 . . ?
N17 C73 H73B 108.8 . . ?
C72 C73 H73B 108.8 . . ?
H73A C73 H73B 107.7 . . ?
N17 C74 H74A 109.5 . . ?
N17 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N17 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
N17 C75 C76 109.4(3) . . ?
N17 C75 H75A 109.8 . . ?
C76 C75 H75A 109.8 . . ?
N17 C75 H75B 109.8 . . ?
C76 C75 H75B 109.8 . . ?
H75A C75 H75B 108.2 . . ?
N18 C76 C75 110.1(3) . . ?
N18 C76 H76A 109.6 . . ?
C75 C76 H76A 109.6 . . ?
N18 C76 H76B 109.6 . . ?
C75 C76 H76B 109.6 . . ?
H76A C76 H76B 108.2 . . ?
C63 N15' C64' 126.0(17) . . ?
C63 N15' Cu5 104.8(13) . . ?
C64' N15' Cu5 121.0(14) . . ?
C72' N16' C70' 114.2(13) . . ?
C72' N16' C71' 110.4(12) . . ?
C70' N16' C71' 107.4(12) . . ?
C73' N17' C74' 109.9(14) . . ?
C73' N17' C75' 114.8(13) . . ?
C74' N17' C75' 107.1(12) . . ?
C73' N17' Cu4 119.2(12) . . ?
C74' N17' Cu4 112.0(11) . . ?
C75' N17' Cu4 92.4(8) . . ?
C69' C64' C65' 122.8(15) . . ?
C69' C64' N15' 118.4(16) . . ?
C65' C64' N15' 118.8(14) . . ?
C64' C65' C66' 118.2(15) . . ?
C64' C65' H65B 120.9 . . ?
C66' C65' H65B 120.9 . . ?
C65' C66' C67' 114.8(15) . . ?
C65' C66' H66B 122.6 . . ?
C67' C66' H66B 122.6 . . ?
C68' C67' C66' 126.4(15) . . ?
C68' C67' H67B 116.8 . . ?
C66' C67' H67B 116.8 . . ?
C69' C68' C67' 113.8(16) . . ?
C69' C68' H68B 123.1 . . ?
C67' C68' H68B 123.1 . . ?
C64' C69' C68' 123.3(18) . . ?
C64' C69' C70' 122.0(14) . . ?
C68' C69' C70' 114.6(16) . . ?
C69' C70' N16' 116.0(13) . . ?
C69' C70' H70C 108.3 . . ?
N16' C70' H70C 108.3 . . ?
C69' C70' H70D 108.3 . . ?
N16' C70' H70D 108.3 . . ?
H70C C70' H70D 107.4 . . ?
N16' C71' H71D 109.5 . . ?
N16' C71' H71E 109.5 . . ?
H71D C71' H71E 109.5 . . ?
N16' C71' H71F 109.5 . . ?
H71D C71' H71F 109.5 . . ?
H71E C71' H71F 109.5 . . ?
N16' C72' C73' 114.6(13) . . ?
N16' C72' H72C 108.6 . . ?
C73' C72' H72C 108.6 . . ?
N16' C72' H72D 108.6 . . ?
C73' C72' H72D 108.6 . . ?
H72C C72' H72D 107.6 . . ?
N17' C73' C72' 116.2(13) . . ?
N17' C73' H73C 108.2 . . ?
C72' C73' H73C 108.2 . . ?
N17' C73' H73D 108.2 . . ?
C72' C73' H73D 108.2 . . ?
H73C C73' H73D 107.4 . . ?
N17' C74' H74D 109.5 . . ?
N17' C74' H74E 109.5 . . ?
H74D C74' H74E 109.5 . . ?
N17' C74' H74F 109.5 . . ?
H74D C74' H74F 109.5 . . ?
H74E C74' H74F 109.5 . . ?
C76' C75' N17' 118.4(7) . . ?
C76' C75' H75C 107.7 . . ?
N17' C75' H75C 107.7 . . ?
C76' C75' H75D 107.7 . . ?
N17' C75' H75D 107.7 . . ?
H75C C75' H75D 107.1 . . ?
N18 C76' C75' 110.1(3) . . ?
N18 C76' H76C 109.6 . . ?
C75' C76' H76C 109.6 . . ?
N18 C76' H76D 109.6 . . ?
C75' C76' H76D 109.6 . . ?
H76C C76' H76D 108.2 . . ?
N18 C77 H77A 109.5 . . ?
N18 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N18 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N18 C78 C79 114.6(3) . . ?
N18 C78 H78A 108.6 . . ?
C79 C78 H78A 108.6 . . ?
N18 C78 H78B 108.6 . . ?
C79 C78 H78B 108.6 . . ?
H78A C78 H78B 107.6 . . ?
C80 C79 C84 119.1(3) . . ?
C80 C79 C78 119.3(3) . . ?
C84 C79 C78 121.5(3) . . ?
C79 C80 C81 121.2(4) . . ?
C79 C80 H80A 119.4 . . ?
C81 C80 H80A 119.4 . . ?
C82 C81 C80 119.7(4) . . ?
C82 C81 H81A 120.1 . . ?
C80 C81 H81A 120.1 . . ?
C81 C82 C83 120.7(4) . . ?
C81 C82 H82A 119.6 . . ?
C83 C82 H82A 119.6 . . ?
C82 C83 C84 119.4(4) . . ?
C82 C83 H83A 120.3 . . ?
C84 C83 H83A 120.3 . . ?
C83 C84 C79 119.8(3) . . ?
C83 C84 N13 122.3(3) . . ?
C79 C84 N13 117.8(3) . . ?
F1 C85 F3 107.1(7) . . ?
F1 C85 F2 104.4(6) . . ?
F3 C85 F2 105.1(7) . . ?
F1 C85 S1 115.9(6) . . ?
F3 C85 S1 112.3(6) . . ?
F2 C85 S1 111.2(6) . . ?
O9 S1 O11 117.2(5) . . ?
O9 S1 O10 115.4(5) . . ?
O11 S1 O10 116.3(5) . . ?
O9 S1 C85 101.4(5) . . ?
O11 S1 C85 101.9(6) . . ?
O10 S1 C85 100.4(5) . . ?
F3' C85' F1' 111.4(8) . . ?
F3' C85' F2' 108.9(7) . . ?
F1' C85' F2' 110.0(8) . . ?
F3' C85' S1' 106.8(7) . . ?
F1' C85' S1' 108.1(7) . . ?
F2' C85' S1' 111.5(7) . . ?
O10' S1' O11' 113.3(6) . . ?
O10' S1' O9' 116.5(6) . . ?
O11' S1' O9' 115.9(6) . . ?
O10' S1' C85' 104.6(7) . . ?
O11' S1' C85' 105.4(5) . . ?
O9' S1' C85' 98.5(6) . . ?
F3" C85" F2" 108.6(7) . . ?
F3" C85" F1" 108.3(7) . . ?
F2" C85" F1" 104.9(7) . . ?
F3" C85" S1" 112.3(6) . . ?
F2" C85" S1" 113.5(7) . . ?
F1" C85" S1" 108.9(7) . . ?
O9" S1" O11" 116.0(6) . . ?
O9" S1" O10" 116.0(6) . . ?
O11" S1" O10" 113.1(6) . . ?
O9" S1" C85" 102.0(5) . . ?
O11" S1" C85" 100.9(5) . . ?
O10" S1" C85" 106.5(6) . . ?
N25 C87 C88 173.4(11) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N25' C87' C88' 170(3) . . ?
C87' C88' H88D 109.5 . . ?
C87' C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
C87' C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
N26 C89 C90 177.8(11) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
N26' C89' C90' 173(3) . . ?
C89' C90' H90D 109.5 . . ?
C89' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
C89' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
F5 C86 F4 108.5(10) . . ?
F5 C86 F6 117.0(8) . . ?
F4 C86 F6 104.3(8) . . ?
F5 C86 S2 111.7(7) . . ?
F4 C86 S2 116.6(7) . . ?
F6 C86 S2 98.6(6) . . ?
O13 S2 O14 125.6(11) . . ?
O13 S2 O12 103.6(10) . . ?
O14 S2 O12 100.5(10) . . ?
O13 S2 C86 121.2(9) . . ?
O14 S2 C86 98.3(8) . . ?
O12 S2 C86 104.3(9) . . ?
F6' C86' F4' 106.6(9) . . ?
F6' C86' F5' 110.4(9) . . ?
F4' C86' F5' 89.6(7) . . ?
F6' C86' S2' 121.8(8) . . ?
F4' C86' S2' 115.7(7) . . ?
F5' C86' S2' 108.1(7) . . ?
O12' S2' O14' 115.3(7) . . ?
O12' S2' O13' 113.7(7) . . ?
O14' S2' O13' 111.4(7) . . ?
O12' S2' C86' 104.2(6) . . ?
O14' S2' C86' 103.2(6) . . ?
O13' S2' C86' 108.0(7) . . ?
F5" C86" F6" 102.0(6) . . ?
F5" C86" F4" 107.3(6) . . ?
F6" C86" F4" 99.0(6) . . ?
F5" C86" S2" 115.7(6) . . ?
F6" C86" S2" 120.3(5) . . ?
F4" C86" S2" 110.8(5) . . ?
O14" S2" O12" 121.4(5) . . ?
O14" S2" O13" 112.0(5) . . ?
O12" S2" O13" 116.6(6) . . ?
O14" S2" C86" 107.0(5) . . ?
O12" S2" C86" 94.0(5) . . ?
O13" S2" C86" 101.2(4) . . ?
F4* C86* F6* 106.0(13) . . ?
F4* C86* F5* 100.0(13) . . ?
F6* C86* F5* 97.4(12) . . ?
F4* C86* S2* 124.8(11) . . ?
F6* C86* S2* 114.2(11) . . ?
F5* C86* S2* 110.3(11) . . ?
O13* S2* O14* 115.7(11) . . ?
O13* S2* O12* 115.2(12) . . ?
O14* S2* O12* 104.2(11) . . ?
O13* S2* C86* 114.1(10) . . ?
O14* S2* C86* 101.4(9) . . ?
O12* S2* C86* 104.6(11) . . ?

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
C28 N1 C1 O1 -3.2(5) . . . . ?
Cu1 N1 C1 O1 -173.8(3) . . . . ?
C28 N1 C1 C2 178.8(2) . . . . ?
Cu1 N1 C1 C2 8.3(3) . . . . ?
C6 N2 C2 C3 1.8(4) . . . . ?
Cu1 N2 C2 C3 -168.6(2) . . . . ?
C6 N2 C2 C1 177.5(3) . . . . ?
Cu1 N2 C2 C1 7.2(3) . . . . ?
O1 C1 C2 N2 171.7(3) . . . . ?
N1 C1 C2 N2 -10.1(4) . . . . ?
O1 C1 C2 C3 -12.8(5) . . . . ?
N1 C1 C2 C3 165.4(3) . . . . ?
N2 C2 C3 C4 -0.6(5) . . . . ?
C1 C2 C3 C4 -175.8(3) . . . . ?
C2 C3 C4 C5 -0.5(5) . . . . ?
C3 C4 C5 C6 0.4(5) . . . . ?
C2 N2 C6 C5 -1.8(5) . . . . ?
Cu1 N2 C6 C5 168.3(2) . . . . ?
C2 N2 C6 C7 -177.2(3) . . . . ?
Cu1 N2 C6 C7 -7.1(3) . . . . ?
C4 C5 C6 N2 0.7(5) . . . . ?
C4 C5 C6 C7 174.9(3) . . . . ?
Cu1 O2 C7 N3 154.6(2) . . . . ?
Cu1 O2 C7 C6 -25.2(3) . . . . ?
C8 N3 C7 O2 -171.2(3) . . . . ?
Cu3 N3 C7 O2 -10.9(4) . . . . ?
C8 N3 C7 C6 8.5(5) . . . . ?
Cu3 N3 C7 C6 168.9(2) . . . . ?
N2 C6 C7 O2 21.4(4) . . . . ?
C5 C6 C7 O2 -153.3(3) . . . . ?
N2 C6 C7 N3 -158.3(3) . . . . ?
C5 C6 C7 N3 27.0(5) . . . . ?
C7 N3 C8 C9 -103.8(4) . . . . ?
Cu3 N3 C8 C9 97.5(3) . . . . ?
C7 N3 C8 C13 82.6(4) . . . . ?
Cu3 N3 C8 C13 -76.0(3) . . . . ?
C13 C8 C9 C10 0.2(5) . . . . ?
N3 C8 C9 C10 -173.2(3) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C10 C11 C12 C13 0.4(5) . . . . ?
C9 C8 C13 C12 0.1(5) . . . . ?
N3 C8 C13 C12 173.6(3) . . . . ?
C9 C8 C13 C14 -177.1(3) . . . . ?
N3 C8 C13 C14 -3.6(4) . . . . ?
C11 C12 C13 C8 -0.4(5) . . . . ?
C11 C12 C13 C14 176.8(3) . . . . ?
C16 N4 C14 C13 169.9(3) . . . . ?
C15 N4 C14 C13 -69.0(4) . . . . ?
C8 C13 C14 N4 -66.6(4) . . . . ?
C12 C13 C14 N4 116.2(3) . . . . ?
C15 N4 C16 C17 163.0(3) . . . . ?
C14 N4 C16 C17 -75.9(4) . . . . ?
C18 N5 C17 C16 -62.3(3) . . . . ?
C19 N5 C17 C16 178.1(3) . . . . ?
Cu1 N5 C17 C16 69.7(3) . . . . ?
N4 C16 C17 N5 -98.6(4) . . . . ?
C18 N5 C19 C20 69.7(3) . . . . ?
C17 N5 C19 C20 -170.9(2) . . . . ?
Cu1 N5 C19 C20 -46.7(2) . . . . ?
C21 N6 C20 C19 86.7(3) . . . . ?
C22 N6 C20 C19 -153.4(2) . . . . ?
Cu1 N6 C20 C19 -33.8(3) . . . . ?
N5 C19 C20 N6 59.2(3) . . . . ?
C21 N6 C22 C23 177.7(2) . . . . ?
C20 N6 C22 C23 57.1(3) . . . . ?
Cu1 N6 C22 C23 -62.8(3) . . . . ?
N6 C22 C23 C24 -119.7(3) . . . . ?
N6 C22 C23 C28 61.5(4) . . . . ?
C28 C23 C24 C25 1.2(5) . . . . ?
C22 C23 C24 C25 -177.5(3) . . . . ?
C23 C24 C25 C26 -2.1(5) . . . . ?
C24 C25 C26 C27 1.5(5) . . . . ?
C25 C26 C27 C28 -0.1(5) . . . . ?
C1 N1 C28 C27 -30.2(4) . . . . ?
Cu1 N1 C28 C27 139.7(2) . . . . ?
C1 N1 C28 C23 153.4(3) . . . . ?
Cu1 N1 C28 C23 -36.7(3) . . . . ?
C26 C27 C28 N1 -177.2(3) . . . . ?
C26 C27 C28 C23 -0.7(4) . . . . ?
C24 C23 C28 N1 176.8(3) . . . . ?
C22 C23 C28 N1 -4.4(4) . . . . ?
C24 C23 C28 C27 0.2(4) . . . . ?
C22 C23 C28 C27 178.9(3) . . . . ?
C56 N7 C29 O3 -0.5(5) . . . . ?
Cu2 N7 C29 O3 172.6(3) . . . . ?
C56 N7 C29 C30 177.3(3) . . . . ?
Cu2 N7 C29 C30 -9.6(3) . . . . ?
C34 N8 C30 C31 0.3(4) . . . . ?
Cu2 N8 C30 C31 169.7(2) . . . . ?
C34 N8 C30 C29 -176.1(3) . . . . ?
Cu2 N8 C30 C29 -6.7(3) . . . . ?
O3 C29 C30 N8 -171.3(3) . . . . ?
N7 C29 C30 N8 10.6(4) . . . . ?
O3 C29 C30 C31 12.5(5) . . . . ?
N7 C29 C30 C31 -165.6(3) . . . . ?
N8 C30 C31 C32 -2.1(4) . . . . ?
C29 C30 C31 C32 173.8(3) . . . . ?
C30 C31 C32 C33 2.2(4) . . . . ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C30 N8 C34 C33 1.5(4) . . . . ?
Cu2 N8 C34 C33 -167.7(2) . . . . ?
C30 N8 C34 C35 175.6(3) . . . . ?
Cu2 N8 C34 C35 6.4(3) . . . . ?
C32 C33 C34 N8 -1.4(4) . . . . ?
C32 C33 C34 C35 -174.0(3) . . . . ?
Cu2 O4 C35 N9 -159.5(2) . . . . ?
Cu2 O4 C35 C34 20.9(3) . . . . ?
C36 N9 C35 O4 170.3(3) . . . . ?
Cu3 N9 C35 O4 10.3(4) . . . . ?
C36 N9 C35 C34 -10.1(5) . . . . ?
Cu3 N9 C35 C34 -170.1(2) . . . . ?
N8 C34 C35 O4 -18.0(3) . . . . ?
C33 C34 C35 O4 155.3(3) . . . . ?
N8 C34 C35 N9 162.4(3) . . . . ?
C33 C34 C35 N9 -24.3(5) . . . . ?
C35 N9 C36 C37 107.0(4) . . . . ?
Cu3 N9 C36 C37 -95.3(3) . . . . ?
C35 N9 C36 C41 -79.0(4) . . . . ?
Cu3 N9 C36 C41 78.7(3) . . . . ?
C41 C36 C37 C38 1.0(5) . . . . ?
N9 C36 C37 C38 175.0(3) . . . . ?
C36 C37 C38 C39 -0.5(5) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C38 C39 C40 C41 -0.6(6) . . . . ?
C39 C40 C41 C36 1.1(5) . . . . ?
C39 C40 C41 C42 -176.5(3) . . . . ?
C37 C36 C41 C40 -1.3(5) . . . . ?
N9 C36 C41 C40 -175.3(3) . . . . ?
C37 C36 C41 C42 176.3(3) . . . . ?
N9 C36 C41 C42 2.3(4) . . . . ?
C43 N10 C42 C41 69.8(4) . . . . ?
C44 N10 C42 C41 -168.9(3) . . . . ?
C40 C41 C42 N10 -114.8(4) . . . . ?
C36 C41 C42 N10 67.7(4) . . . . ?
C43 N10 C44 C45 -162.6(3) . . . . ?
C42 N10 C44 C45 76.4(3) . . . . ?
C46 N11 C45 C44 60.4(3) . . . . ?
C47 N11 C45 C44 179.7(3) . . . . ?
Cu2 N11 C45 C44 -71.9(3) . . . . ?
N10 C44 C45 N11 99.7(3) . . . . ?
C46 N11 C47 C48 -73.1(3) . . . . ?
C45 N11 C47 C48 167.1(3) . . . . ?
Cu2 N11 C47 C48 44.3(3) . . . . ?
C49 N12 C48 C47 -83.7(3) . . . . ?
C50 N12 C48 C47 156.2(3) . . . . ?
Cu2 N12 C48 C47 37.8(3) . . . . ?
N11 C47 C48 N12 -60.1(3) . . . . ?
C49 N12 C50 C51 -175.9(3) . . . . ?
C48 N12 C50 C51 -54.5(3) . . . . ?
Cu2 N12 C50 C51 64.4(3) . . . . ?
N12 C50 C51 C52 121.8(3) . . . . ?
N12 C50 C51 C56 -60.6(4) . . . . ?
C56 C51 C52 C53 -1.6(5) . . . . ?
C50 C51 C52 C53 176.0(3) . . . . ?
C51 C52 C53 C54 3.1(6) . . . . ?
C52 C53 C54 C55 -2.0(6) . . . . ?
C53 C54 C55 C56 -0.5(5) . . . . ?
C54 C55 C56 N7 179.3(3) . . . . ?
C54 C55 C56 C51 2.0(5) . . . . ?
C29 N7 C56 C55 28.4(5) . . . . ?
Cu2 N7 C56 C55 -144.1(3) . . . . ?
C29 N7 C56 C51 -154.2(3) . . . . ?
Cu2 N7 C56 C51 33.3(4) . . . . ?
C52 C51 C56 C55 -0.9(5) . . . . ?
C50 C51 C56 C55 -178.5(3) . . . . ?
C52 C51 C56 N7 -178.4(3) . . . . ?
C50 C51 C56 N7 4.0(4) . . . . ?
C128 N19 C101 O7 0.8(5) . . . . ?
Cu6 N19 C101 O7 170.0(3) . . . . ?
C128 N19 C101 C102 179.3(3) . . . . ?
Cu6 N19 C101 C102 -11.5(3) . . . . ?
C106 N20 C102 C103 -0.3(4) . . . . ?
Cu6 N20 C102 C103 170.4(2) . . . . ?
C106 N20 C102 C101 -177.4(2) . . . . ?
Cu6 N20 C102 C101 -6.7(3) . . . . ?
O7 C101 C102 N20 -169.4(3) . . . . ?
N19 C101 C102 N20 11.9(4) . . . . ?
O7 C101 C102 C103 13.7(5) . . . . ?
N19 C101 C102 C103 -165.0(3) . . . . ?
N20 C102 C103 C104 -1.7(5) . . . . ?
C101 C102 C103 C104 175.0(3) . . . . ?
C102 C103 C104 C105 2.3(5) . . . . ?
C103 C104 C105 C106 -0.9(5) . . . . ?
C102 N20 C106 C105 1.7(4) . . . . ?
Cu6 N20 C106 C105 -168.7(2) . . . . ?
C102 N20 C106 C107 177.9(2) . . . . ?
Cu6 N20 C106 C107 7.5(3) . . . . ?
C104 C105 C106 N20 -1.1(5) . . . . ?
C104 C105 C106 C107 -176.3(3) . . . . ?
Cu6 O8 C107 N21 -155.7(2) . . . . ?
Cu6 O8 C107 C106 24.3(3) . . . . ?
C108 N21 C107 O8 168.7(3) . . . . ?
Cu7 N21 C107 O8 10.9(3) . . . . ?
C108 N21 C107 C106 -11.3(5) . . . . ?
Cu7 N21 C107 C106 -169.1(2) . . . . ?
N20 C106 C107 O8 -21.0(3) . . . . ?
C105 C106 C107 O8 154.6(3) . . . . ?
N20 C106 C107 N21 159.0(3) . . . . ?
C105 C106 C107 N21 -25.4(5) . . . . ?
C107 N21 C108 C109 107.8(4) . . . . ?
Cu7 N21 C108 C109 -96.2(3) . . . . ?
C107 N21 C108 C113 -79.3(4) . . . . ?
Cu7 N21 C108 C113 76.6(3) . . . . ?
C113 C108 C109 C110 1.9(6) . . . . ?
N21 C108 C109 C110 174.5(3) . . . . ?
C108 C109 C110 C111 -0.6(7) . . . . ?
C109 C110 C111 C112 -0.3(7) . . . . ?
C110 C111 C112 C113 -0.2(7) . . . . ?
C111 C112 C113 C108 1.4(5) . . . . ?
C111 C112 C113 C114 -176.8(4) . . . . ?
C109 C108 C113 C112 -2.3(5) . . . . ?
N21 C108 C113 C112 -175.1(3) . . . . ?
C109 C108 C113 C114 175.9(3) . . . . ?
N21 C108 C113 C114 3.1(4) . . . . ?
C115 N22 C114 C113 67.7(3) . . . . ?
C116 N22 C114 C113 -171.3(3) . . . . ?
C112 C113 C114 N22 -114.9(3) . . . . ?
C108 C113 C114 N22 66.9(4) . . . . ?
C115 N22 C116 C117 -164.0(3) . . . . ?
C114 N22 C116 C117 75.4(3) . . . . ?
C119 N23 C117 C116 -176.7(3) . . . . ?
C118 N23 C117 C116 64.5(4) . . . . ?
Cu6 N23 C117 C116 -68.0(3) . . . . ?
N22 C116 C117 N23 99.5(3) . . . . ?
C118 N23 C119 C120 -71.1(3) . . . . ?
C117 N23 C119 C120 170.2(2) . . . . ?
Cu6 N23 C119 C120 47.7(3) . . . . ?
C121 N24 C120 C119 -86.8(3) . . . . ?
C122 N24 C120 C119 153.6(3) . . . . ?
Cu6 N24 C120 C119 33.9(3) . . . . ?
N23 C119 C120 N24 -59.8(3) . . . . ?
C121 N24 C122 C123 -177.3(3) . . . . ?
C120 N24 C122 C123 -57.5(4) . . . . ?
Cu6 N24 C122 C123 62.7(3) . . . . ?
N24 C122 C123 C124 121.0(3) . . . . ?
N24 C122 C123 C128 -61.1(4) . . . . ?
C128 C123 C124 C125 -0.1(5) . . . . ?
C122 C123 C124 C125 177.9(3) . . . . ?
C123 C124 C125 C126 0.8(6) . . . . ?
C124 C125 C126 C127 -0.5(6) . . . . ?
C125 C126 C127 C128 -0.5(6) . . . . ?
C126 C127 C128 N19 178.4(3) . . . . ?
C126 C127 C128 C123 1.2(5) . . . . ?
C101 N19 C128 C127 27.9(5) . . . . ?
Cu6 N19 C128 C127 -140.5(3) . . . . ?
C101 N19 C128 C123 -154.9(3) . . . . ?
Cu6 N19 C128 C123 36.8(4) . . . . ?
C124 C123 C128 C127 -0.9(5) . . . . ?
C122 C123 C128 C127 -178.8(3) . . . . ?
C124 C123 C128 N19 -178.3(3) . . . . ?
C122 C123 C128 N19 3.8(4) . . . . ?
C84 N13 C57 O5 -2.2(5) . . . . ?
Cu4 N13 C57 O5 -173.4(2) . . . . ?
C84 N13 C57 C58 -180.0(3) . . . . ?
Cu4 N13 C57 C58 8.9(3) . . . . ?
C62 N14 C58 C59 -0.5(4) . . . . ?
Cu4 N14 C58 C59 -170.1(2) . . . . ?
C62 N14 C58 C57 177.5(2) . . . . ?
Cu4 N14 C58 C57 8.0(3) . . . . ?
O5 C57 C58 N14 171.1(2) . . . . ?
N13 C57 C58 N14 -10.8(3) . . . . ?
O5 C57 C58 C59 -11.0(4) . . . . ?
N13 C57 C58 C59 167.1(3) . . . . ?
N14 C58 C59 C60 1.8(4) . . . . ?
C57 C58 C59 C60 -176.0(3) . . . . ?
C58 C59 C60 C61 -1.8(5) . . . . ?
C59 C60 C61 C62 0.6(5) . . . . ?
C58 N14 C62 C61 -0.8(4) . . . . ?
Cu4 N14 C62 C61 168.6(2) . . . . ?
C58 N14 C62 C63 -176.0(3) . . . . ?
Cu4 N14 C62 C63 -6.6(3) . . . . ?
C60 C61 C62 N14 0.8(5) . . . . ?
C60 C61 C62 C63 174.8(3) . . . . ?
Cu4 O6 C63 N15 153.6(3) . . . . ?
Cu4 O6 C63 N15' 171.1(10) . . . . ?
Cu4 O6 C63 C62 -24.2(3) . . . . ?
N14 C62 C63 O6 20.5(4) . . . . ?
C61 C62 C63 O6 -154.0(3) . . . . ?
N14 C62 C63 N15 -157.2(4) . . . . ?
C61 C62 C63 N15 28.4(6) . . . . ?
N14 C62 C63 N15' -174.6(10) . . . . ?
C61 C62 C63 N15' 11.0(11) . . . . ?
O6 C63 N15 C64 -165.8(4) . . . . ?
C62 C63 N15 C64 11.7(7) . . . . ?
O6 C63 N15 Cu5 -0.5(5) . . . . ?
C62 C63 N15 Cu5 177.1(3) . . . . ?
C63 N15 C64 C65 -109.0(5) . . . . ?
Cu5 N15 C64 C65 86.3(5) . . . . ?
C63 N15 C64 C69 76.9(6) . . . . ?
Cu5 N15 C64 C69 -87.8(5) . . . . ?
C69 C64 C65 C66 -2.0(7) . . . . ?
N15 C64 C65 C66 -176.0(5) . . . . ?
C64 C65 C66 C67 -0.2(7) . . . . ?
C65 C66 C67 C68 1.8(7) . . . . ?
C66 C67 C68 C69 -1.2(7) . . . . ?
C67 C68 C69 C64 -1.0(7) . . . . ?
C67 C68 C69 C70 175.0(4) . . . . ?
C65 C64 C69 C68 2.6(7) . . . . ?
N15 C64 C69 C68 176.6(5) . . . . ?
C65 C64 C69 C70 -173.4(4) . . . . ?
N15 C64 C69 C70 0.6(7) . . . . ?
C72 N16 C70 C69 172.4(4) . . . . ?
C71 N16 C70 C69 -66.3(5) . . . . ?
C68 C69 C70 N16 113.9(5) . . . . ?
C64 C69 C70 N16 -70.1(5) . . . . ?
C71 N16 C72 C73 162.3(4) . . . . ?
C70 N16 C72 C73 -75.9(5) . . . . ?
C75 N17 C73 C72 174.6(4) . . . . ?
C74 N17 C73 C72 -66.6(5) . . . . ?
Cu4 N17 C73 C72 66.5(5) . . . . ?
N16 C72 C73 N17 -97.8(5) . . . . ?
C74 N17 C75 C76 69.4(5) . . . . ?
C73 N17 C75 C76 -172.2(3) . . . . ?
Cu4 N17 C75 C76 -51.4(3) . . . . ?
C77 N18 C76 C75 87.7(3) . . . . ?
C78 N18 C76 C75 -153.0(3) . . . . ?
Cu4 N18 C76 C75 -33.3(3) . . . . ?
N17 C75 C76 N18 61.9(4) . . . . ?
O6 C63 N15' C64' -173.2(13) . . . . ?
C62 C63 N15' C64' 23(2) . . . . ?
O6 C63 N15' Cu5 -24.9(14) . . . . ?
C62 C63 N15' Cu5 171.4(4) . . . . ?
C63 N15' C64' C69' 66(2) . . . . ?
Cu5 N15' C64' C69' -77.8(18) . . . . ?
C63 N15' C64' C65' -118.1(18) . . . . ?
Cu5 N15' C64' C65' 98.2(16) . . . . ?
C69' C64' C65' C66' -2(2) . . . . ?
N15' C64' C65' C66' -177.4(14) . . . . ?
C64' C65' C66' C67' 5.0(19) . . . . ?
C65' C66' C67' C68' -10(2) . . . . ?
C66' C67' C68' C69' 10(2) . . . . ?
C65' C64' C69' C68' 2(2) . . . . ?
N15' C64' C69' C68' 177.7(15) . . . . ?
C65' C64' C69' C70' -175.1(13) . . . . ?
N15' C64' C69' C70' 1(2) . . . . ?
C67' C68' C69' C64' -6(2) . . . . ?
C67' C68' C69' C70' 171.5(13) . . . . ?
C64' C69' C70' N16' -66.9(18) . . . . ?
C68' C69' C70' N16' 115.9(14) . . . . ?
C72' N16' C70' C69' 169.0(13) . . . . ?
C71' N16' C70' C69' -68.2(15) . . . . ?
C70' N16' C72' C73' -79.7(16) . . . . ?
C71' N16' C72' C73' 159.1(12) . . . . ?
C74' N17' C73' C72' -60.3(18) . . . . ?
C75' N17' C73' C72' 178.9(13) . . . . ?
Cu4 N17' C73' C72' 70.9(18) . . . . ?
N16' C72' C73' N17' -100.0(17) . . . . ?
C73' N17' C75' C76' -161.8(10) . . . . ?
C74' N17' C75' C76' 75.9(12) . . . . ?
Cu4 N17' C75' C76' -38.0(8) . . . . ?
C77 N18 C76' C75' 87.7(3) . . . . ?
C78 N18 C76' C75' -153.0(3) . . . . ?
Cu4 N18 C76' C75' -33.3(3) . . . . ?
N17' C75' C76' N18 52.6(8) . . . . ?
C77 N18 C78 C79 177.8(3) . . . . ?
C76 N18 C78 C79 57.9(4) . . . . ?
C76' N18 C78 C79 57.9(4) . . . . ?
Cu4 N18 C78 C79 -62.0(3) . . . . ?
N18 C78 C79 C80 -119.8(3) . . . . ?
N18 C78 C79 C84 61.8(4) . . . . ?
C84 C79 C80 C81 -0.1(5) . . . . ?
C78 C79 C80 C81 -178.5(3) . . . . ?
C79 C80 C81 C82 -0.3(6) . . . . ?
C80 C81 C82 C83 -0.3(6) . . . . ?
C81 C82 C83 C84 1.2(5) . . . . ?
C82 C83 C84 C79 -1.5(5) . . . . ?
C82 C83 C84 N13 -177.8(3) . . . . ?
C80 C79 C84 C83 1.0(5) . . . . ?
C78 C79 C84 C83 179.3(3) . . . . ?
C80 C79 C84 N13 177.4(3) . . . . ?
C78 C79 C84 N13 -4.2(4) . . . . ?
C57 N13 C84 C83 -32.4(4) . . . . ?
Cu4 N13 C84 C83 138.3(3) . . . . ?
C57 N13 C84 C79 151.3(3) . . . . ?
Cu4 N13 C84 C79 -38.1(4) . . . . ?
F1 C85 S1 O9 -64.6(7) . . . . ?
F3 C85 S1 O9 58.9(7) . . . . ?
F2 C85 S1 O9 176.4(6) . . . . ?
F1 C85 S1 O11 56.7(7) . . . . ?
F3 C85 S1 O11 -179.8(7) . . . . ?
F2 C85 S1 O11 -62.3(7) . . . . ?
F1 C85 S1 O10 176.6(6) . . . . ?
F3 C85 S1 O10 -59.9(7) . . . . ?
F2 C85 S1 O10 57.6(7) . . . . ?
F3' C85' S1' O10' 174.2(8) . . . . ?
F1' C85' S1' O10' 54.2(9) . . . . ?
F2' C85' S1' O10' -66.9(8) . . . . ?
F3' C85' S1' O11' -66.1(8) . . . . ?
F1' C85' S1' O11' 173.9(7) . . . . ?
F2' C85' S1' O11' 52.8(8) . . . . ?
F3' C85' S1' O9' 53.8(8) . . . . ?
F1' C85' S1' O9' -66.2(8) . . . . ?
F2' C85' S1' O9' 172.7(7) . . . . ?
F3" C85" S1" O9" -178.5(8) . . . . ?
F2" C85" S1" O9" -54.8(9) . . . . ?
F1" C85" S1" O9" 61.6(8) . . . . ?
F3" C85" S1" O11" 61.7(8) . . . . ?
F2" C85" S1" O11" -174.6(8) . . . . ?
F1" C85" S1" O11" -58.2(8) . . . . ?
F3" C85" S1" O10" -56.5(9) . . . . ?
F2" C85" S1" O10" 67.2(8) . . . . ?
F1" C85" S1" O10" -176.4(7) . . . . ?
F5 C86 S2 O13 52.5(11) . . . . ?
F4 C86 S2 O13 -73.0(12) . . . . ?
F6 C86 S2 O13 176.1(10) . . . . ?
F5 C86 S2 O14 -166.6(10) . . . . ?
F4 C86 S2 O14 67.8(11) . . . . ?
F6 C86 S2 O14 -43.0(9) . . . . ?
F5 C86 S2 O12 -63.5(9) . . . . ?
F4 C86 S2 O12 171.0(10) . . . . ?
F6 C86 S2 O12 60.2(9) . . . . ?
F6' C86' S2' O12' -70.1(9) . . . . ?
F4' C86' S2' O12' 62.1(9) . . . . ?
F5' C86' S2' O12' 160.7(7) . . . . ?
F6' C86' S2' O14' 50.7(10) . . . . ?
F4' C86' S2' O14' -177.2(9) . . . . ?
F5' C86' S2' O14' -78.6(8) . . . . ?
F6' C86' S2' O13' 168.7(9) . . . . ?
F4' C86' S2' O13' -59.1(9) . . . . ?
F5' C86' S2' O13' 39.4(8) . . . . ?
F5" C86" S2" O14" -179.0(6) . . . . ?
F6" C86" S2" O14" -55.8(7) . . . . ?
F4" C86" S2" O14" 58.7(6) . . . . ?
F5" C86" S2" O12" -54.4(7) . . . . ?
F6" C86" S2" O12" 68.8(7) . . . . ?
F4" C86" S2" O12" -176.7(6) . . . . ?
F5" C86" S2" O13" 63.7(7) . . . . ?
F6" C86" S2" O13" -173.1(6) . . . . ?
F4" C86" S2" O13" -58.6(7) . . . . ?
F4* C86* S2* O13* -166.9(15) . . . . ?
F6* C86* S2* O13* -34.1(15) . . . . ?
F5* C86* S2* O13* 74.3(13) . . . . ?
F4* C86* S2* O14* -41.8(15) . . . . ?
F6* C86* S2* O14* 91.0(13) . . . . ?
F5* C86* S2* O14* -160.6(10) . . . . ?
F4* C86* S2* O12* 66.3(16) . . . . ?
F6* C86* S2* O12* -160.9(14) . . . . ?
F5* C86* S2* O12* -52.5(13) . . . . ?

_refine_diff_density_max         2.588
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.101

####################################################################### 
# 
# 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_Complex12
_database_code_depnum_ccdc_archive 'CCDC 2008140'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang'
;Fujian Institute of Research on the Structure of Matter, CAS
China
;
_audit_update_record             
;
2020-08-12 deposited with the CCDC.	2020-08-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        
'The data used for structure solution was derived from a poor quality crystal. Many atoms were treated as disordered model with their occupancies refined freely. The final refinement of structure model gave the occupancies of main structure and Me4N cation as 0.59 and 0.41. The two Et2O molecules were treated as disordered models with occupancies of 0.59/0.41 and 0.52/0.48,respectively. The bond lengths, bond angles and the temperature factors of those disordered atoms were restrained by using commands of DFIX and DELU & SIMU, except for the disordered copper ion which was refined freely. The hydrogen atoms were added geometrically except for those for water molecule on which the two hydrogen atoms were added from Fourier Maps and set to point to the hydrogen acceptors of oxygen and nitrogen atoms on the ligand.'
_chemical_name_common            '[[Cu(dimer-ligand)](Me4N) (Et2O)1.5 (H2O)0.5'
_chemical_melting_point          ?
_chemical_formula_moiety         
'C48 H46 Cu N6 O2, C4 H12 N, 1.5(C4 H10 O), 0.5(H2 O)'
_chemical_formula_sum            'C58 H74 Cu N7 O4'
_chemical_formula_weight         996.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.7226(11)
_cell_length_b                   15.0739(14)
_cell_length_c                   16.6986(15)
_cell_angle_alpha                82.653(4)
_cell_angle_beta                 68.845(3)
_cell_angle_gamma                68.250(3)
_cell_volume                     2773.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      27.53

_exptl_crystal_description       plate
_exptl_crystal_colour            brown-red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.444
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.982
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            106412
_diffrn_reflns_av_unetI/netI     0.0464
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.616
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10899
_reflns_number_gt                6679
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1328P)²+0.3470P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10899
_refine_ls_number_parameters     961
_refine_ls_number_restraints     1916
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0672
_refine_ls_wR_factor_ref         0.2307
_refine_ls_wR_factor_gt          0.1974
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.069
_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
O1 O -0.11242(19) 0.59164(17) 0.82095(15) 0.0483(6) Uani 1 1 d . U . . .
O2 O 0.5606(2) 0.53190(19) 0.68170(17) 0.0603(7) Uani 1 1 d . U . . .
N1 N 0.0919(2) 0.55226(19) 0.74964(16) 0.0396(6) Uani 1 1 d . U . . .
N6 N 0.3768(2) 0.51765(19) 0.76114(17) 0.0389(6) Uani 1 1 d . U . . .
C9 C -0.0036(3) 0.5440(2) 0.8114(2) 0.0394(7) Uani 1 1 d . U . . .
N2 N 0.13591(13) 0.40176(13) 0.85474(9) 0.0358(6) Uani 1 1 d G U . . .
C10 C 0.01955(15) 0.46784(11) 0.87427(11) 0.0376(7) Uani 1 1 d G U . A .
C11 C -0.07211(12) 0.45482(13) 0.94591(12) 0.0455(8) Uani 1 1 d G U . A .
H11A H -0.151640 0.499982 0.959255 0.055 Uiso 1 1 calc R U . . .
C12 C -0.04740(15) 0.37571(15) 0.99801(11) 0.0500(9) Uani 1 1 d G U . A .
H12A H -0.110049 0.366805 1.046971 0.060 Uiso 1 1 calc R U . . .
C13 C 0.06896(18) 0.30962(13) 0.97848(11) 0.0476(8) Uani 1 1 d G U . A .
H13A H 0.085846 0.255555 1.014094 0.057 Uiso 1 1 calc R U . . .
C14 C 0.16062(13) 0.32265(12) 0.90685(12) 0.0387(7) Uani 1 1 d G U . A .
C15 C 0.2798(3) 0.2478(2) 0.8755(2) 0.0400(7) Uani 1 1 d . U . . .
C26 C 0.3690(3) 0.2490(2) 0.6272(2) 0.0367(7) Uani 1 1 d . U . . .
N5 N 0.41977(13) 0.38136(13) 0.65051(9) 0.0351(6) Uani 1 1 d G U . . .
C35 C 0.44126(16) 0.31019(13) 0.59522(12) 0.0376(7) Uani 1 1 d G U . A .
C36 C 0.53810(18) 0.29200(14) 0.51858(12) 0.0482(8) Uani 1 1 d G U . A .
H36A H 0.552779 0.243361 0.480794 0.058 Uiso 1 1 calc R U . . .
C37 C 0.61345(16) 0.34499(16) 0.49724(11) 0.0552(9) Uani 1 1 d G U . A .
H37A H 0.679628 0.332565 0.444864 0.066 Uiso 1 1 calc R U . . .
C38 C 0.59196(16) 0.41617(15) 0.55253(13) 0.0516(9) Uani 1 1 d G U . A .
H38A H 0.643460 0.452381 0.537946 0.062 Uiso 1 1 calc R U . . .
C39 C 0.49513(16) 0.43435(13) 0.62917(12) 0.0399(7) Uani 1 1 d G U . A .
C40 C 0.4781(3) 0.4998(2) 0.6949(2) 0.0412(7) Uani 1 1 d . U . . .
Cu1 Cu 0.2588(2) 0.4574(2) 0.75883(16) 0.0405(4) Uani 0.589(8) 1 d . U P A 1
N3 N 0.3030(12) 0.1844(11) 0.9296(12) 0.045(3) Uani 0.589(8) 1 d . U P A 1
N4 N 0.3774(18) 0.1901(12) 0.5675(11) 0.040(2) Uani 0.589(8) 1 d . U P A 1
C1 C 0.0752(14) 0.6186(7) 0.6830(7) 0.033(2) Uani 0.589(8) 1 d G U P A 1
C2 C 0.1026(14) 0.5889(6) 0.6001(7) 0.0333(18) Uani 0.589(8) 1 d G U P A 1
C3 C 0.0955(12) 0.6556(7) 0.5348(6) 0.042(2) Uani 0.589(8) 1 d G U P A 1
H3B H 0.114278 0.635335 0.478096 0.050 Uiso 0.589(8) 1 calc R U P A 1
C4 C 0.0611(10) 0.7519(7) 0.5523(6) 0.043(2) Uani 0.589(8) 1 d G U P A 1
H4B H 0.056316 0.797535 0.507682 0.051 Uiso 0.589(8) 1 calc R U P A 1
C5 C 0.0337(10) 0.7816(6) 0.6352(6) 0.0391(19) Uani 0.589(8) 1 d G U P A 1
H5A H 0.010181 0.847451 0.647242 0.047 Uiso 0.589(8) 1 calc R U P A 1
C6 C 0.0407(12) 0.7149(8) 0.7006(6) 0.037(2) Uani 0.589(8) 1 d G U P A 1
C7 C 0.0131(9) 0.7440(7) 0.7949(9) 0.043(2) Uani 0.589(8) 1 d . U P A 1
H7A H 0.023127 0.686775 0.830870 0.064 Uiso 0.589(8) 1 calc R U P A 1
H7B H 0.068708 0.774604 0.795306 0.064 Uiso 0.589(8) 1 calc R U P A 1
H7C H -0.069852 0.788617 0.817628 0.064 Uiso 0.589(8) 1 calc R U P A 1
C8 C 0.1406(18) 0.4852(10) 0.5797(12) 0.044(3) Uani 0.589(8) 1 d . U P A 1
H8A H 0.141102 0.447542 0.632046 0.065 Uiso 0.589(8) 1 calc R U P A 1
H8B H 0.083914 0.476143 0.557247 0.065 Uiso 0.589(8) 1 calc R U P A 1
H8C H 0.221470 0.464222 0.536591 0.065 Uiso 0.589(8) 1 calc R U P A 1
C16 C 0.4121(9) 0.1061(7) 0.9049(7) 0.0506(19) Uani 0.589(8) 1 d G U P A 1
C17 C 0.4084(10) 0.0276(8) 0.8718(8) 0.057(2) Uani 0.589(8) 1 d G U P A 1
C18 C 0.5080(12) -0.0563(8) 0.8530(8) 0.077(3) Uani 0.589(8) 1 d G U P A 1
H18A H 0.505457 -0.109897 0.830361 0.092 Uiso 0.589(8) 1 calc R U P A 1
C19 C 0.6114(10) -0.0618(7) 0.8672(7) 0.083(3) Uani 0.589(8) 1 d G U P A 1
H19A H 0.679454 -0.119223 0.854345 0.099 Uiso 0.589(8) 1 calc R U P A 1
C20 C 0.6151(8) 0.0166(8) 0.9003(7) 0.075(2) Uani 0.589(8) 1 d G U P A 1
H20A H 0.685744 0.012776 0.910045 0.090 Uiso 0.589(8) 1 calc R U P A 1
C21 C 0.5155(10) 0.1005(7) 0.9191(6) 0.066(2) Uani 0.589(8) 1 d G U P A 1
C22 C 0.5116(10) 0.1916(7) 0.9621(7) 0.079(2) Uani 0.589(8) 1 d . U P A 1
H22A H 0.433814 0.243008 0.970001 0.119 Uiso 0.589(8) 1 calc R U P A 1
H22B H 0.522196 0.173827 1.017973 0.119 Uiso 0.589(8) 1 calc R U P A 1
H22C H 0.576431 0.213685 0.924558 0.119 Uiso 0.589(8) 1 calc R U P A 1
C23 C 0.2966(13) 0.0284(11) 0.8595(7) 0.068(2) Uani 0.589(8) 1 d . U P A 1
H23A H 0.312267 -0.033131 0.835612 0.102 Uiso 0.589(8) 1 calc R U P A 1
H23B H 0.231048 0.039310 0.914952 0.102 Uiso 0.589(8) 1 calc R U P A 1
H23C H 0.273720 0.079660 0.819872 0.102 Uiso 0.589(8) 1 calc R U P A 1
C24 C 0.3552(14) 0.2333(7) 0.7812(11) 0.039(2) Uani 0.589(8) 1 d . U P A 1
H24A H 0.411633 0.268289 0.768420 0.047 Uiso 0.589(8) 1 calc R U P A 1
H24B H 0.404337 0.164574 0.771811 0.047 Uiso 0.589(8) 1 calc R U P A 1
C25 C 0.2937(13) 0.2623(7) 0.7186(10) 0.034(2) Uani 0.589(8) 1 d . U P A 1
H25A H 0.243477 0.330825 0.728344 0.041 Uiso 0.589(8) 1 calc R U P A 1
H25B H 0.238391 0.226444 0.730408 0.041 Uiso 0.589(8) 1 calc R U P A 1
C27 C 0.3250(10) 0.1217(8) 0.5973(11) 0.044(2) Uani 0.589(8) 1 d G U P A 1
C28 C 0.2093(10) 0.1420(7) 0.5970(10) 0.058(3) Uani 0.589(8) 1 d G U P A 1
C29 C 0.1624(8) 0.0694(8) 0.6102(7) 0.064(2) Uani 0.589(8) 1 d G U P A 1
H29A H 0.083311 0.083272 0.609966 0.076 Uiso 0.589(8) 1 calc R U P A 1
C30 C 0.2311(8) -0.0235(8) 0.6237(6) 0.064(2) Uani 0.589(8) 1 d G U P A 1
H30A H 0.199056 -0.073180 0.632720 0.076 Uiso 0.589(8) 1 calc R U P A 1
C31 C 0.3468(8) -0.0438(8) 0.6240(7) 0.062(2) Uani 0.589(8) 1 d G U P A 1
H31A H 0.393834 -0.107355 0.633274 0.074 Uiso 0.589(8) 1 calc R U P A 1
C32 C 0.3938(8) 0.0288(9) 0.6108(9) 0.049(2) Uani 0.589(8) 1 d G U P A 1
C33 C 0.5220(10) 0.0071(10) 0.6046(8) 0.055(3) Uani 0.589(8) 1 d . U P A 1
H33A H 0.539307 0.066489 0.595299 0.082 Uiso 0.589(8) 1 calc R U P A 1
H33B H 0.533515 -0.022564 0.657973 0.082 Uiso 0.589(8) 1 calc R U P A 1
H33C H 0.576581 -0.036794 0.556345 0.082 Uiso 0.589(8) 1 calc R U P A 1
C34 C 0.1336(16) 0.2428(14) 0.5768(12) 0.067(3) Uani 0.589(8) 1 d . U P A 1
H34A H 0.055169 0.243077 0.579666 0.100 Uiso 0.589(8) 1 calc R U P A 1
H34B H 0.121867 0.288420 0.618870 0.100 Uiso 0.589(8) 1 calc R U P A 1
H34C H 0.175512 0.261053 0.519038 0.100 Uiso 0.589(8) 1 calc R U P A 1
C41 C 0.3565(16) 0.5785(8) 0.8289(7) 0.039(2) Uani 0.589(8) 1 d G U P A 1
C42 C 0.3732(14) 0.5383(6) 0.9050(7) 0.0388(17) Uani 0.589(8) 1 d G U P A 1
C43 C 0.3500(10) 0.5967(6) 0.9720(6) 0.048(2) Uani 0.589(8) 1 d G U P A 1
H43A H 0.361382 0.569180 1.024003 0.058 Uiso 0.589(8) 1 calc R U P A 1
C44 C 0.3100(9) 0.6954(5) 0.9627(5) 0.048(2) Uani 0.589(8) 1 d G U P A 1
H44A H 0.294166 0.735294 1.008473 0.058 Uiso 0.589(8) 1 calc R U P A 1
C45 C 0.2933(11) 0.7356(6) 0.8866(6) 0.047(2) Uani 0.589(8) 1 d G U P A 1
H45A H 0.266051 0.803054 0.880290 0.056 Uiso 0.589(8) 1 calc R U P A 1
C46 C 0.3166(15) 0.6772(8) 0.8197(6) 0.0435(19) Uani 0.589(8) 1 d G U P A 1
C47 C 0.2973(11) 0.7288(9) 0.7359(8) 0.047(2) Uani 0.589(8) 1 d . U P A 1
H47A H 0.316146 0.681143 0.693280 0.071 Uiso 0.589(8) 1 calc R U P A 1
H47B H 0.213307 0.771467 0.749218 0.071 Uiso 0.589(8) 1 calc R U P A 1
H47C H 0.350368 0.766192 0.712740 0.071 Uiso 0.589(8) 1 calc R U P A 1
C48 C 0.4199(16) 0.4303(9) 0.9122(11) 0.055(3) Uani 0.589(8) 1 d . U P A 1
H48A H 0.427018 0.412541 0.969001 0.082 Uiso 0.589(8) 1 calc R U P A 1
H48B H 0.363720 0.404805 0.904261 0.082 Uiso 0.589(8) 1 calc R U P A 1
H48C H 0.498971 0.403939 0.867823 0.082 Uiso 0.589(8) 1 calc R U P A 1
Cu1' Cu 0.2413(3) 0.4964(5) 0.7611(2) 0.0534(9) Uani 0.411(8) 1 d . U P A 2
N3' N 0.3257(18) 0.1938(17) 0.9337(18) 0.043(3) Uani 0.411(8) 1 d . U P A 2
N4' N 0.369(3) 0.2045(18) 0.5782(16) 0.042(3) Uani 0.411(8) 1 d . U P A 2
C1' C 0.071(2) 0.6354(11) 0.6921(10) 0.032(2) Uani 0.411(8) 1 d G U P A 2
C2' C 0.099(2) 0.6102(10) 0.6076(11) 0.038(3) Uani 0.411(8) 1 d G U P A 2
C3' C 0.0831(17) 0.6807(11) 0.5463(9) 0.035(3) Uani 0.411(8) 1 d G U P A 2
H3'B H 0.102477 0.663442 0.488591 0.042 Uiso 0.411(8) 1 calc R U P A 2
C4' C 0.0388(14) 0.7764(10) 0.5694(9) 0.040(3) Uani 0.411(8) 1 d G U P A 2
H4'B H 0.027762 0.824623 0.527521 0.048 Uiso 0.411(8) 1 calc R U P A 2
C5' C 0.0105(15) 0.8017(10) 0.6539(10) 0.044(3) Uani 0.411(8) 1 d G U P A 2
H5'A H -0.019861 0.867091 0.669685 0.053 Uiso 0.411(8) 1 calc R U P A 2
C6' C 0.0266(17) 0.7311(12) 0.7152(9) 0.034(2) Uani 0.411(8) 1 d G U P A 2
C7' C -0.0166(13) 0.7658(13) 0.8021(13) 0.043(3) Uani 0.411(8) 1 d . U P A 2
H7'A H -0.001691 0.711603 0.840795 0.065 Uiso 0.411(8) 1 calc R U P A 2
H7'B H 0.025747 0.807293 0.805073 0.065 Uiso 0.411(8) 1 calc R U P A 2
H7'C H -0.103195 0.802151 0.819365 0.065 Uiso 0.411(8) 1 calc R U P A 2
C8' C 0.143(3) 0.5059(17) 0.5828(17) 0.048(4) Uani 0.411(8) 1 d . U P A 2
H8'A H 0.158851 0.500936 0.521343 0.072 Uiso 0.411(8) 1 calc R U P A 2
H8'B H 0.217525 0.471004 0.595337 0.072 Uiso 0.411(8) 1 calc R U P A 2
H8'C H 0.081586 0.478374 0.615794 0.072 Uiso 0.411(8) 1 calc R U P A 2
C16' C 0.4317(13) 0.1091(11) 0.9042(11) 0.056(3) Uani 0.411(8) 1 d G U P A 2
C17' C 0.4257(14) 0.0233(13) 0.8877(12) 0.065(3) Uani 0.411(8) 1 d G U P A 2
C18' C 0.5287(17) -0.0581(11) 0.8675(12) 0.075(4) Uani 0.411(8) 1 d G U P A 2
H18B H 0.524595 -0.116748 0.856283 0.090 Uiso 0.411(8) 1 calc R U P A 2
C19' C 0.6376(14) -0.0538(10) 0.8638(11) 0.084(4) Uani 0.411(8) 1 d G U P A 2
H19B H 0.707977 -0.109445 0.849936 0.101 Uiso 0.411(8) 1 calc R U P A 2
C20' C 0.6436(12) 0.0320(12) 0.8802(10) 0.079(3) Uani 0.411(8) 1 d G U P A 2
H20B H 0.718033 0.034970 0.877625 0.095 Uiso 0.411(8) 1 calc R U P A 2
C21' C 0.5406(14) 0.1135(10) 0.9004(10) 0.067(3) Uani 0.411(8) 1 d G U P A 2
C22' C 0.5504(14) 0.1973(12) 0.9151(11) 0.087(3) Uani 0.411(8) 1 d . U P A 2
H22D H 0.471453 0.248359 0.928541 0.131 Uiso 0.411(8) 1 calc R U P A 2
H22E H 0.579340 0.189043 0.963545 0.131 Uiso 0.411(8) 1 calc R U P A 2
H22F H 0.607434 0.214254 0.863688 0.131 Uiso 0.411(8) 1 calc R U P A 2
C23' C 0.304(2) 0.0226(15) 0.8905(12) 0.081(4) Uani 0.411(8) 1 d . U P A 2
H23D H 0.243207 0.086520 0.905920 0.121 Uiso 0.411(8) 1 calc R U P A 2
H23E H 0.311423 0.004341 0.834012 0.121 Uiso 0.411(8) 1 calc R U P A 2
H23F H 0.280137 -0.023373 0.933494 0.121 Uiso 0.411(8) 1 calc R U P A 2
C24' C 0.3487(15) 0.2580(10) 0.7849(14) 0.026(2) Uani 0.411(8) 1 d . U P A 2
H24C H 0.433261 0.214966 0.773146 0.031 Uiso 0.411(8) 1 calc R U P A 2
H24D H 0.348378 0.324330 0.775809 0.031 Uiso 0.411(8) 1 calc R U P A 2
C25' C 0.303(2) 0.2367(10) 0.7217(15) 0.032(3) Uani 0.411(8) 1 d . U P A 2
H25C H 0.217709 0.278222 0.735358 0.038 Uiso 0.411(8) 1 calc R U P A 2
H25D H 0.305665 0.169812 0.730317 0.038 Uiso 0.411(8) 1 calc R U P A 2
C27' C 0.3047(15) 0.1326(12) 0.6001(15) 0.040(2) Uani 0.411(8) 1 d G U P A 2
C28' C 0.1862(14) 0.1549(11) 0.6051(13) 0.048(2) Uani 0.411(8) 1 d G U P A 2
C29' C 0.1326(11) 0.0859(11) 0.6305(11) 0.062(3) Uani 0.411(8) 1 d G U P A 2
H29B H 0.051613 0.101168 0.633867 0.074 Uiso 0.411(8) 1 calc R U P A 2
C30' C 0.1974(12) -0.0054(10) 0.6509(10) 0.065(3) Uani 0.411(8) 1 d G U P A 2
H30B H 0.160695 -0.052557 0.668206 0.078 Uiso 0.411(8) 1 calc R U P A 2
C31' C 0.3158(12) -0.0277(11) 0.6459(10) 0.062(3) Uani 0.411(8) 1 d G U P A 2
H31B H 0.360105 -0.090123 0.659809 0.074 Uiso 0.411(8) 1 calc R U P A 2
C32' C 0.3695(12) 0.0413(13) 0.6205(13) 0.053(3) Uani 0.411(8) 1 d DG U P A 2
C33' C 0.4965(14) 0.0191(12) 0.6283(11) 0.057(4) Uani 0.411(8) 1 d D U P A 2
H33D H 0.522382 0.074124 0.608100 0.086 Uiso 0.411(8) 1 calc R U P A 2
H33E H 0.491055 0.006567 0.688438 0.086 Uiso 0.411(8) 1 calc R U P A 2
H33F H 0.554997 -0.037089 0.593202 0.086 Uiso 0.411(8) 1 calc R U P A 2
C34' C 0.111(2) 0.2561(19) 0.5962(16) 0.060(4) Uani 0.411(8) 1 d . U P A 2
H34D H 0.161272 0.295678 0.578031 0.091 Uiso 0.411(8) 1 calc R U P A 2
H34E H 0.073370 0.259537 0.553279 0.091 Uiso 0.411(8) 1 calc R U P A 2
H34F H 0.047728 0.279440 0.651642 0.091 Uiso 0.411(8) 1 calc R U P A 2
C41' C 0.359(2) 0.5882(11) 0.8208(10) 0.040(3) Uani 0.411(8) 1 d G U P A 2
C42' C 0.372(2) 0.5594(9) 0.9001(11) 0.045(3) Uani 0.411(8) 1 d DG U P A 2
C43' C 0.3454(15) 0.6272(9) 0.9604(9) 0.047(3) Uani 0.411(8) 1 d G U P A 2
H43B H 0.354526 0.607419 1.014632 0.056 Uiso 0.411(8) 1 calc R U P A 2
C44' C 0.3051(14) 0.7238(9) 0.9415(8) 0.054(3) Uani 0.411(8) 1 d G U P A 2
H44B H 0.286664 0.770168 0.982739 0.064 Uiso 0.411(8) 1 calc R U P A 2
C45' C 0.2917(17) 0.7527(9) 0.8622(8) 0.053(3) Uani 0.411(8) 1 d G U P A 2
H45B H 0.264164 0.818782 0.849244 0.063 Uiso 0.411(8) 1 calc R U P A 2
C46' C 0.319(2) 0.6849(12) 0.8018(9) 0.039(2) Uani 0.411(8) 1 d G U P A 2
C47' C 0.3058(19) 0.7102(11) 0.7158(12) 0.043(3) Uani 0.411(8) 1 d . U P A 2
H47D H 0.329601 0.651625 0.683887 0.064 Uiso 0.411(8) 1 calc R U P A 2
H47E H 0.221803 0.748804 0.722868 0.064 Uiso 0.411(8) 1 calc R U P A 2
H47F H 0.357549 0.746733 0.684029 0.064 Uiso 0.411(8) 1 calc R U P A 2
C48' C 0.4078(19) 0.4533(12) 0.9241(14) 0.047(3) Uani 0.411(8) 1 d D U P A 2
H48D H 0.423814 0.415090 0.874982 0.071 Uiso 0.411(8) 1 calc R U P A 2
H48E H 0.480253 0.433946 0.939850 0.071 Uiso 0.411(8) 1 calc R U P A 2
H48F H 0.341835 0.443220 0.972929 0.071 Uiso 0.411(8) 1 calc R U P A 2
N7 N 0.700(3) 0.674(2) 0.6953(18) 0.0419(19) Uani 0.589(8) 1 d . U P A 1
C49 C 0.792(2) 0.5876(17) 0.6562(13) 0.047(3) Uani 0.589(8) 1 d . U P A 1
H49A H 0.839155 0.601012 0.597953 0.070 Uiso 0.589(8) 1 calc R U P A 1
H49B H 0.845573 0.561156 0.690259 0.070 Uiso 0.589(8) 1 calc R U P A 1
H49C H 0.756217 0.541456 0.653410 0.070 Uiso 0.589(8) 1 calc R U P A 1
C50 C 0.6202(15) 0.6659(11) 0.7845(12) 0.052(2) Uani 0.589(8) 1 d . U P A 1
H50A H 0.560131 0.728858 0.805096 0.077 Uiso 0.589(8) 1 calc R U P A 1
H50B H 0.579442 0.621802 0.785084 0.077 Uiso 0.589(8) 1 calc R U P A 1
H50C H 0.668798 0.641502 0.821933 0.077 Uiso 0.589(8) 1 calc R U P A 1
C51 C 0.7520(14) 0.7460(15) 0.7056(14) 0.045(2) Uani 0.589(8) 1 d . U P A 1
H51A H 0.686361 0.804471 0.732578 0.067 Uiso 0.589(8) 1 calc R U P A 1
H51B H 0.801999 0.718801 0.741834 0.067 Uiso 0.589(8) 1 calc R U P A 1
H51C H 0.801224 0.761184 0.649069 0.067 Uiso 0.589(8) 1 calc R U P A 1
C52 C 0.6324(10) 0.7079(9) 0.6340(7) 0.054(2) Uani 0.589(8) 1 d . U P A 1
H52A H 0.565648 0.767859 0.655270 0.081 Uiso 0.589(8) 1 calc R U P A 1
H52B H 0.686692 0.718381 0.577724 0.081 Uiso 0.589(8) 1 calc R U P A 1
H52C H 0.600676 0.659603 0.628747 0.081 Uiso 0.589(8) 1 calc R U P A 1
N7' N 0.700(4) 0.679(3) 0.703(3) 0.044(2) Uani 0.411(8) 1 d . U P A 2
C49' C 0.796(3) 0.577(2) 0.6699(19) 0.047(3) Uani 0.411(8) 1 d . U P A 2
H49D H 0.755181 0.532312 0.674029 0.070 Uiso 0.411(8) 1 calc R U P A 2
H49E H 0.845522 0.581632 0.609939 0.070 Uiso 0.411(8) 1 calc R U P A 2
H49F H 0.847797 0.554766 0.705316 0.070 Uiso 0.411(8) 1 calc R U P A 2
C50' C 0.636(2) 0.6467(17) 0.7926(17) 0.048(3) Uani 0.411(8) 1 d . U P A 2
H50D H 0.593066 0.606467 0.787403 0.072 Uiso 0.411(8) 1 calc R U P A 2
H50E H 0.695299 0.610200 0.819906 0.072 Uiso 0.411(8) 1 calc R U P A 2
H50F H 0.577954 0.703029 0.827810 0.072 Uiso 0.411(8) 1 calc R U P A 2
C51' C 0.772(2) 0.741(2) 0.693(2) 0.045(3) Uani 0.411(8) 1 d . U P A 2
H51D H 0.831779 0.710700 0.721690 0.068 Uiso 0.411(8) 1 calc R U P A 2
H51E H 0.812445 0.749756 0.632441 0.068 Uiso 0.411(8) 1 calc R U P A 2
H51F H 0.717883 0.803159 0.720377 0.068 Uiso 0.411(8) 1 calc R U P A 2
C52' C 0.6079(13) 0.7250(12) 0.6592(9) 0.041(2) Uani 0.411(8) 1 d . U P A 2
H52D H 0.560859 0.684210 0.665154 0.062 Uiso 0.411(8) 1 calc R U P A 2
H52E H 0.554075 0.787255 0.686143 0.062 Uiso 0.411(8) 1 calc R U P A 2
H52F H 0.648636 0.733852 0.598208 0.062 Uiso 0.411(8) 1 calc R U P A 2
O3 O 0.7988(8) 0.1792(7) 0.6815(8) 0.153(3) Uani 0.586(7) 1 d D U P B 1
C53 C 0.7186(11) 0.2659(9) 0.7233(10) 0.156(3) Uani 0.586(7) 1 d D U P B 1
H53A H 0.652038 0.254545 0.771824 0.187 Uiso 0.586(7) 1 calc R U P B 1
H53B H 0.683755 0.310126 0.682849 0.187 Uiso 0.586(7) 1 calc R U P B 1
C54 C 0.7851(16) 0.3112(11) 0.7570(16) 0.156(3) Uani 0.586(7) 1 d D U P B 1
H54A H 0.728607 0.371686 0.786165 0.234 Uiso 0.586(7) 1 calc R U P B 1
H54B H 0.818700 0.267591 0.797619 0.234 Uiso 0.586(7) 1 calc R U P B 1
H54C H 0.850351 0.323057 0.708828 0.234 Uiso 0.586(7) 1 calc R U P B 1
C55 C 0.7347(12) 0.1388(10) 0.6576(11) 0.154(3) Uani 0.586(7) 1 d D U P B 1
H55A H 0.696991 0.181576 0.617824 0.185 Uiso 0.586(7) 1 calc R U P B 1
H55B H 0.670154 0.128750 0.708816 0.185 Uiso 0.586(7) 1 calc R U P B 1
C56 C 0.8175(11) 0.0460(9) 0.6148(10) 0.157(3) Uani 0.586(7) 1 d D U P B 1
H56A H 0.772454 0.016253 0.597357 0.235 Uiso 0.586(7) 1 calc R U P B 1
H56B H 0.880825 0.056582 0.564041 0.235 Uiso 0.586(7) 1 calc R U P B 1
H56C H 0.854071 0.003919 0.654752 0.235 Uiso 0.586(7) 1 calc R U P B 1
O3' O 0.8096(11) 0.2184(11) 0.7201(10) 0.154(3) Uani 0.414(7) 1 d D U P B 2
C53' C 0.767(2) 0.3165(15) 0.741(2) 0.157(3) Uani 0.414(7) 1 d D U P B 2
H53C H 0.684348 0.337033 0.782880 0.188 Uiso 0.414(7) 1 calc R U P B 2
H53D H 0.768615 0.356626 0.688816 0.188 Uiso 0.414(7) 1 calc R U P B 2
C54' C 0.8580(15) 0.3213(13) 0.7797(13) 0.157(3) Uani 0.414(7) 1 d D U P B 2
H54D H 0.836925 0.387256 0.796636 0.236 Uiso 0.414(7) 1 calc R U P B 2
H54E H 0.855656 0.280084 0.830254 0.236 Uiso 0.414(7) 1 calc R U P B 2
H54F H 0.939219 0.299513 0.736976 0.236 Uiso 0.414(7) 1 calc R U P B 2
C55' C 0.7458(18) 0.1962(14) 0.6791(16) 0.155(3) Uani 0.414(7) 1 d D U P B 2
H55C H 0.749225 0.236249 0.626990 0.186 Uiso 0.414(7) 1 calc R U P B 2
H55D H 0.660578 0.217506 0.717284 0.186 Uiso 0.414(7) 1 calc R U P B 2
C56' C 0.7771(18) 0.0987(14) 0.6526(16) 0.154(3) Uani 0.414(7) 1 d D U P B 2
H56D H 0.722001 0.097070 0.624687 0.232 Uiso 0.414(7) 1 calc R U P B 2
H56E H 0.859853 0.076207 0.612096 0.232 Uiso 0.414(7) 1 calc R U P B 2
H56F H 0.770576 0.057331 0.703032 0.232 Uiso 0.414(7) 1 calc R U P B 2
O4 O 0.000000 0.000000 1.000000 0.146(2) Uani 1 2 d DS U P . .
C57 C 0.0327(15) -0.0669(10) 1.0601(9) 0.148(2) Uani 0.523(10) 1 d D U P C 1
H57A H 0.116967 -0.109799 1.033765 0.177 Uiso 0.523(10) 1 calc R U P C 1
H57B H -0.019196 -0.106198 1.077034 0.177 Uiso 0.523(10) 1 calc R U P C 1
C58 C 0.0216(19) -0.0215(12) 1.1371(11) 0.149(2) Uani 0.523(10) 1 d D U P C 1
H58A H 0.045412 -0.070851 1.177803 0.224 Uiso 0.523(10) 1 calc R U P C 1
H58B H 0.074060 0.016564 1.120749 0.224 Uiso 0.523(10) 1 calc R U P C 1
H58C H -0.062053 0.020163 1.164003 0.224 Uiso 0.523(10) 1 calc R U P C 1
C57' C 0.0080(17) 0.0209(12) 1.0730(12) 0.148(2) Uani 0.477(10) 1 d D U P C 2
H57C H -0.073153 0.060358 1.109967 0.177 Uiso 0.477(10) 1 calc R U P C 2
H57D H 0.060040 0.059899 1.058584 0.177 Uiso 0.477(10) 1 calc R U P C 2
C58' C 0.057(2) -0.0644(13) 1.1233(13) 0.150(2) Uani 0.477(10) 1 d D U P C 2
H58D H 0.059946 -0.042900 1.175187 0.225 Uiso 0.477(10) 1 calc R U P C 2
H58E H 0.005110 -0.102746 1.139457 0.225 Uiso 0.477(10) 1 calc R U P C 2
H58F H 0.138561 -0.103206 1.087974 0.225 Uiso 0.477(10) 1 calc R U P C 2
O5 O -0.3020(8) 0.7212(6) 0.9171(6) 0.131(3) Uani 0.5 1 d D . P . .
H5B H -0.236162 0.673653 0.896590 0.196 Uiso 0.5 1 d DR U P . .
H5C H -0.287972 0.744994 0.954580 0.196 Uiso 0.5 1 d DR U P . .


_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
O1 C9 1.261(4) . ?
O2 C40 1.251(3) . ?
N1 C9 1.316(4) . ?
N1 C1 1.418(11) . ?
N1 C1' 1.481(16) . ?
N1 Cu1' 1.842(5) . ?
N1 Cu1 2.123(4) . ?
N6 C40 1.321(4) . ?
N6 C41' 1.451(14) . ?
N6 C41 1.438(9) . ?
N6 Cu1' 1.867(4) . ?
N6 Cu1 2.034(3) . ?
C9 C10 1.474(3) . ?
N2 C10 1.3900 . ?
N2 C14 1.3900 . ?
N2 Cu1 2.130(2) . ?
N2 Cu1' 2.369(5) . ?
C10 C11 1.3900 . ?
C11 C12 1.3900 . ?
C11 H11A 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12A 0.9500 . ?
C13 C14 1.3900 . ?
C13 H13A 0.9500 . ?
C14 C15 1.469(4) . ?
C15 N3 1.257(18) . ?
C15 N3' 1.34(3) . ?
C15 C24' 1.47(2) . ?
C15 C24 1.513(16) . ?
C26 N4' 1.12(2) . ?
C26 N4 1.368(15) . ?
C26 C35 1.459(3) . ?
C26 C25 1.472(15) . ?
C26 C25' 1.52(2) . ?
N5 C35 1.3900 . ?
N5 C39 1.3900 . ?
N5 Cu1 2.213(3) . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
C36 H36A 0.9500 . ?
C37 C38 1.3900 . ?
C37 H37A 0.9500 . ?
C38 C39 1.3900 . ?
C38 H38A 0.9500 . ?
C39 C40 1.474(3) . ?
N3 C16 1.410(16) . ?
N4 C27 1.38(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 C8 1.500(13) . ?
C3 C4 1.3900 . ?
C3 H3B 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4B 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5A 0.9500 . ?
C6 C7 1.569(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C17 C18 1.3900 . ?
C17 C23 1.504(14) . ?
C18 C19 1.3900 . ?
C18 H18A 0.9500 . ?
C19 C20 1.3900 . ?
C19 H19A 0.9500 . ?
C20 C21 1.3900 . ?
C20 H20A 0.9500 . ?
C21 C22 1.606(14) . ?
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 C25 1.45(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C27 C28 1.3900 . ?
C27 C32 1.3900 . ?
C28 C29 1.3900 . ?
C28 C34 1.539(19) . ?
C29 C30 1.3900 . ?
C29 H29A 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30A 0.9500 . ?
C31 C32 1.3900 . ?
C31 H31A 0.9500 . ?
C32 C33 1.506(11) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 C48 1.516(11) . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C43 H43A 0.9500 . ?
C44 C45 1.3900 . ?
C44 H44A 0.9500 . ?
C45 C46 1.3900 . ?
C45 H45A 0.9500 . ?
C46 C47 1.566(15) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N3' C16' 1.45(2) . ?
N4' C27' 1.52(3) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C2' C8' 1.52(2) . ?
C3' C4' 1.3900 . ?
C3' H3'B 0.9500 . ?
C4' C5' 1.3900 . ?
C4' H4'B 0.9500 . ?
C5' C6' 1.3900 . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.44(2) . ?
C7' H7'A 0.9800 . ?
C7' H7'B 0.9800 . ?
C7' H7'C 0.9800 . ?
C8' H8'A 0.9800 . ?
C8' H8'B 0.9800 . ?
C8' H8'C 0.9800 . ?
C16' C17' 1.3900 . ?
C16' C21' 1.3900 . ?
C17' C18' 1.3900 . ?
C17' C23' 1.53(2) . ?
C18' C19' 1.3900 . ?
C18' H18B 0.9500 . ?
C19' C20' 1.3900 . ?
C19' H19B 0.9500 . ?
C20' C21' 1.3900 . ?
C20' H20B 0.9500 . ?
C21' C22' 1.38(2) . ?
C22' H22D 0.9800 . ?
C22' H22E 0.9800 . ?
C22' H22F 0.9800 . ?
C23' H23D 0.9800 . ?
C23' H23E 0.9800 . ?
C23' H23F 0.9800 . ?
C24' C25' 1.49(4) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25C 0.9900 . ?
C25' H25D 0.9900 . ?
C27' C28' 1.3900 . ?
C27' C32' 1.3900 . ?
C28' C29' 1.3900 . ?
C28' C34' 1.49(3) . ?
C29' C30' 1.3900 . ?
C29' H29B 0.9500 . ?
C30' C31' 1.3900 . ?
C30' H30B 0.9500 . ?
C31' C32' 1.3900 . ?
C31' H31B 0.9500 . ?
C32' C33' 1.575(16) . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C41' C42' 1.3900 . ?
C41' C46' 1.3900 . ?
C42' C43' 1.3900 . ?
C42' C48' 1.533(15) . ?
C43' C44' 1.3900 . ?
C43' H43B 0.9500 . ?
C44' C45' 1.3900 . ?
C44' H44B 0.9500 . ?
C45' C46' 1.3900 . ?
C45' H45B 0.9500 . ?
C46' C47' 1.49(2) . ?
C47' H47D 0.9800 . ?
C47' H47E 0.9800 . ?
C47' H47F 0.9800 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
N7 C49 1.43(4) . ?
N7 C50 1.49(3) . ?
N7 C52 1.49(3) . ?
N7 C51 1.52(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
N7' C51' 1.50(6) . ?
N7' C52' 1.50(5) . ?
N7' C50' 1.54(5) . ?
N7' C49' 1.57(6) . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
C50' H50D 0.9800 . ?
C50' H50E 0.9800 . ?
C50' H50F 0.9800 . ?
C51' H51D 0.9800 . ?
C51' H51E 0.9800 . ?
C51' H51F 0.9800 . ?
C52' H52D 0.9800 . ?
C52' H52E 0.9800 . ?
C52' H52F 0.9800 . ?
O3 C55 1.364(13) . ?
O3 C53 1.404(12) . ?
C53 C54 1.538(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.482(13) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
O3' C55' 1.379(16) . ?
O3' C53' 1.414(16) . ?
C53' C54' 1.543(17) . ?
C53' H53C 0.9900 . ?
C53' H53D 0.9900 . ?
C54' H54D 0.9800 . ?
C54' H54E 0.9800 . ?
C54' H54F 0.9800 . ?
C55' C56' 1.456(16) . ?
C55' H55C 0.9900 . ?
C55' H55D 0.9900 . ?
C56' H56D 0.9800 . ?
C56' H56E 0.9800 . ?
C56' H56F 0.9800 . ?
O4 C57' 1.344(19) . ?
O4 C57' 1.344(19) 2_557 ?
O4 C57 1.389(14) . ?
O4 C57 1.389(14) 2_557 ?
C57 C58 1.471(15) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57' C58' 1.502(17) . ?
C57' H57C 0.9900 . ?
C57' H57D 0.9900 . ?
C58' H58D 0.9800 . ?
C58' H58E 0.9800 . ?
C58' H58F 0.9800 . ?
O5 H5B 0.8621 . ?
O5 H5C 0.8587 . ?

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
C9 N1 C1 118.7(7) . . ?
C9 N1 C1' 116.6(9) . . ?
C9 N1 Cu1' 119.9(3) . . ?
C1' N1 Cu1' 119.0(9) . . ?
C9 N1 Cu1 114.7(2) . . ?
C1 N1 Cu1 126.6(6) . . ?
C40 N6 C41' 114.0(11) . . ?
C40 N6 C41 118.5(8) . . ?
C40 N6 Cu1' 124.1(2) . . ?
C41' N6 Cu1' 117.8(11) . . ?
C40 N6 Cu1 117.0(2) . . ?
C41 N6 Cu1 124.5(7) . . ?
O1 C9 N1 127.3(3) . . ?
O1 C9 C10 116.6(2) . . ?
N1 C9 C10 116.1(3) . . ?
C10 N2 C14 120.0 . . ?
C10 N2 Cu1 110.03(12) . . ?
C14 N2 Cu1 128.66(11) . . ?
C10 N2 Cu1' 98.87(16) . . ?
C14 N2 Cu1' 137.46(14) . . ?
N2 C10 C11 120.0 . . ?
N2 C10 C9 117.30(16) . . ?
C11 C10 C9 122.33(16) . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C13 C12 H12A 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 N2 120.0 . . ?
C13 C14 C15 121.96(16) . . ?
N2 C14 C15 117.28(17) . . ?
N3 C15 C14 114.5(8) . . ?
N3' C15 C14 118.1(11) . . ?
N3' C15 C24' 125.6(13) . . ?
C14 C15 C24' 114.1(7) . . ?
N3 C15 C24 121.1(9) . . ?
C14 C15 C24 122.7(6) . . ?
N4' C26 C35 116.6(13) . . ?
N4 C26 C35 115.6(8) . . ?
N4 C26 C25 129.2(10) . . ?
C35 C26 C25 115.2(6) . . ?
N4' C26 C25' 118.9(15) . . ?
C35 C26 C25' 124.3(9) . . ?
C35 N5 C39 120.0 . . ?
C35 N5 Cu1 131.86(10) . . ?
C39 N5 Cu1 106.40(11) . . ?
C36 C35 N5 120.0 . . ?
C36 C35 C26 122.75(17) . . ?
N5 C35 C26 116.70(17) . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C36 C37 H37A 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38A 120.0 . . ?
C39 C38 H38A 120.0 . . ?
C38 C39 N5 120.0 . . ?
C38 C39 C40 121.88(15) . . ?
N5 C39 C40 117.62(16) . . ?
O2 C40 N6 127.6(3) . . ?
O2 C40 C39 116.6(3) . . ?
N6 C40 C39 115.8(2) . . ?
N6 Cu1 N1 116.68(17) . . ?
N6 Cu1 N2 134.05(16) . . ?
N1 Cu1 N2 78.83(11) . . ?
N6 Cu1 N5 79.16(11) . . ?
N1 Cu1 N5 125.96(14) . . ?
N2 Cu1 N5 128.68(15) . . ?
C15 N3 C16 119.3(13) . . ?
C26 N4 C27 117.2(14) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 N1 121.8(6) . . ?
C6 C1 N1 118.0(6) . . ?
C3 C2 C1 120.0 . . ?
C3 C2 C8 119.2(8) . . ?
C1 C2 C8 120.8(8) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3B 120.0 . . ?
C2 C3 H3B 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 H4B 120.0 . . ?
C5 C4 H4B 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 C7 122.3(6) . . ?
C1 C6 C7 117.7(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 N3 115.6(8) . . ?
C21 C16 N3 124.2(8) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 C23 122.0(8) . . ?
C18 C17 C23 118.0(8) . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C17 C18 H18A 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C20 C19 H19A 120.0 . . ?
C21 C20 C19 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 C22 122.4(7) . . ?
C16 C21 C22 117.5(7) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C15 118.2(12) . . ?
C25 C24 H24A 107.7 . . ?
C15 C24 H24A 107.7 . . ?
C25 C24 H24B 107.7 . . ?
C15 C24 H24B 107.7 . . ?
H24A C24 H24B 107.1 . . ?
C24 C25 C26 117.3(12) . . ?
C24 C25 H25A 108.0 . . ?
C26 C25 H25A 108.0 . . ?
C24 C25 H25B 108.0 . . ?
C26 C25 H25B 108.0 . . ?
H25A C25 H25B 107.2 . . ?
C28 C27 C32 120.0 . . ?
C28 C27 N4 118.3(11) . . ?
C32 C27 N4 120.5(10) . . ?
C27 C28 C29 120.0 . . ?
C27 C28 C34 121.4(10) . . ?
C29 C28 C34 118.5(10) . . ?
C28 C29 C30 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C30 C29 H29A 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30A 120.0 . . ?
C29 C30 H30A 120.0 . . ?
C32 C31 C30 120.0 . . ?
C32 C31 H31A 120.0 . . ?
C30 C31 H31A 120.0 . . ?
C31 C32 C27 120.0 . . ?
C31 C32 C33 120.8(8) . . ?
C27 C32 C33 119.1(8) . . ?
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 . . ?
C28 C34 H34A 109.5 . . ?
C28 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C28 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C42 C41 C46 120.0 . . ?
C42 C41 N6 119.6(7) . . ?
C46 C41 N6 120.4(7) . . ?
C48 C42 C41 118.7(8) . . ?
C48 C42 C43 121.3(8) . . ?
C41 C42 C43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C42 C43 H43A 120.0 . . ?
C44 C43 H43A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45A 120.0 . . ?
C44 C45 H45A 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 C47 116.4(7) . . ?
C41 C46 C47 123.6(7) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N1 Cu1' N6 145.1(4) . . ?
N1 Cu1' N2 78.67(15) . . ?
N6 Cu1' N2 129.3(2) . . ?
C15 N3' C16' 118(2) . . ?
C26 N4' C27' 124(2) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' N1 113.4(9) . . ?
C6' C1' N1 126.5(9) . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' C8' 120.2(12) . . ?
C3' C2' C8' 119.8(12) . . ?
C2' C3' C4' 120.0 . . ?
C2' C3' H3'B 120.0 . . ?
C4' C3' H3'B 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' H4'B 120.0 . . ?
C3' C4' H4'B 120.0 . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5'A 120.0 . . ?
C6' C5' H5'A 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' C7' 115.0(11) . . ?
C1' C6' C7' 124.7(11) . . ?
C6' C7' H7'A 109.5 . . ?
C6' C7' H7'B 109.5 . . ?
H7'A C7' H7'B 109.5 . . ?
C6' C7' H7'C 109.5 . . ?
H7'A C7' H7'C 109.5 . . ?
H7'B C7' H7'C 109.5 . . ?
C2' C8' H8'A 109.5 . . ?
C2' C8' H8'B 109.5 . . ?
H8'A C8' H8'B 109.5 . . ?
C2' C8' H8'C 109.5 . . ?
H8'A C8' H8'C 109.5 . . ?
H8'B C8' H8'C 109.5 . . ?
C17' C16' C21' 120.0 . . ?
C17' C16' N3' 122.5(12) . . ?
C21' C16' N3' 117.3(12) . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' C23' 121.9(12) . . ?
C16' C17' C23' 118.1(12) . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' H18B 120.0 . . ?
C19' C18' H18B 120.0 . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19B 120.0 . . ?
C18' C19' H19B 120.0 . . ?
C21' C20' C19' 120.0 . . ?
C21' C20' H20B 120.0 . . ?
C19' C20' H20B 120.0 . . ?
C22' C21' C20' 118.3(11) . . ?
C22' C21' C16' 121.7(11) . . ?
C20' C21' C16' 120.0 . . ?
C21' C22' H22D 109.5 . . ?
C21' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
C21' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
C17' C23' H23D 109.5 . . ?
C17' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
C17' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C15 C24' C25' 114.9(15) . . ?
C15 C24' H24C 108.5 . . ?
C25' C24' H24C 108.5 . . ?
C15 C24' H24D 108.5 . . ?
C25' C24' H24D 108.5 . . ?
H24C C24' H24D 107.5 . . ?
C24' C25' C26 117.1(17) . . ?
C24' C25' H25C 108.0 . . ?
C26 C25' H25C 108.0 . . ?
C24' C25' H25D 108.0 . . ?
C26 C25' H25D 108.0 . . ?
H25C C25' H25D 107.3 . . ?
C28' C27' C32' 120.0 . . ?
C28' C27' N4' 124.0(13) . . ?
C32' C27' N4' 115.9(14) . . ?
C29' C28' C27' 120.0 . . ?
C29' C28' C34' 119.3(12) . . ?
C27' C28' C34' 120.0(13) . . ?
C28' C29' C30' 120.0 . . ?
C28' C29' H29B 120.0 . . ?
C30' C29' H29B 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30B 120.0 . . ?
C29' C30' H30B 120.0 . . ?
C32' C31' C30' 120.0 . . ?
C32' C31' H31B 120.0 . . ?
C30' C31' H31B 120.0 . . ?
C31' C32' C27' 120.0 . . ?
C31' C32' C33' 118.9(11) . . ?
C27' C32' C33' 120.5(11) . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C28' C34' H34D 109.5 . . ?
C28' C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C28' C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' N6 119.7(10) . . ?
C46' C41' N6 120.1(10) . . ?
C43' C42' C41' 120.0 . . ?
C43' C42' C48' 119.5(11) . . ?
C41' C42' C48' 120.4(11) . . ?
C42' C43' C44' 120.0 . . ?
C42' C43' H43B 120.0 . . ?
C44' C43' H43B 120.0 . . ?
C45' C44' C43' 120.0 . . ?
C45' C44' H44B 120.0 . . ?
C43' C44' H44B 120.0 . . ?
C46' C45' C44' 120.0 . . ?
C46' C45' H45B 120.0 . . ?
C44' C45' H45B 120.0 . . ?
C45' C46' C41' 120.0 . . ?
C45' C46' C47' 123.2(11) . . ?
C41' C46' C47' 116.8(11) . . ?
C46' C47' H47D 109.5 . . ?
C46' C47' H47E 109.5 . . ?
H47D C47' H47E 109.5 . . ?
C46' C47' H47F 109.5 . . ?
H47D C47' H47F 109.5 . . ?
H47E C47' H47F 109.5 . . ?
C42' C48' H48D 109.5 . . ?
C42' C48' H48E 109.5 . . ?
H48D C48' H48E 109.5 . . ?
C42' C48' H48F 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
C49 N7 C50 116(3) . . ?
C49 N7 C52 102.9(17) . . ?
C50 N7 C52 113(2) . . ?
C49 N7 C51 111(2) . . ?
C50 N7 C51 103(2) . . ?
C52 N7 C51 112(3) . . ?
N7 C49 H49A 109.5 . . ?
N7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N7 C50 H50A 109.5 . . ?
N7 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
N7 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 H51A 109.5 . . ?
N7 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N7 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C52 H52A 109.5 . . ?
N7 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N7 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51' N7' C52' 109(4) . . ?
C51' N7' C50' 120(3) . . ?
C52' N7' C50' 108(3) . . ?
C51' N7' C49' 105(3) . . ?
C52' N7' C49' 118(3) . . ?
C50' N7' C49' 97(3) . . ?
N7' C49' H49D 109.5 . . ?
N7' C49' H49E 109.5 . . ?
H49D C49' H49E 109.5 . . ?
N7' C49' H49F 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
N7' C50' H50D 109.5 . . ?
N7' C50' H50E 109.5 . . ?
H50D C50' H50E 109.5 . . ?
N7' C50' H50F 109.5 . . ?
H50D C50' H50F 109.5 . . ?
H50E C50' H50F 109.5 . . ?
N7' C51' H51D 109.5 . . ?
N7' C51' H51E 109.5 . . ?
H51D C51' H51E 109.5 . . ?
N7' C51' H51F 109.5 . . ?
H51D C51' H51F 109.5 . . ?
H51E C51' H51F 109.5 . . ?
N7' C52' H52D 109.5 . . ?
N7' C52' H52E 109.5 . . ?
H52D C52' H52E 109.5 . . ?
N7' C52' H52F 109.5 . . ?
H52D C52' H52F 109.5 . . ?
H52E C52' H52F 109.5 . . ?
C55 O3 C53 107.9(10) . . ?
O3 C53 C54 109.9(11) . . ?
O3 C53 H53A 109.7 . . ?
C54 C53 H53A 109.7 . . ?
O3 C53 H53B 109.7 . . ?
C54 C53 H53B 109.7 . . ?
H53A C53 H53B 108.2 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O3 C55 C56 108.7(11) . . ?
O3 C55 H55A 110.0 . . ?
C56 C55 H55A 110.0 . . ?
O3 C55 H55B 110.0 . . ?
C56 C55 H55B 110.0 . . ?
H55A C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55' O3' C53' 113.6(14) . . ?
O3' C53' C54' 102.4(14) . . ?
O3' C53' H53C 111.3 . . ?
C54' C53' H53C 111.3 . . ?
O3' C53' H53D 111.3 . . ?
C54' C53' H53D 111.3 . . ?
H53C C53' H53D 109.2 . . ?
C53' C54' H54D 109.5 . . ?
C53' C54' H54E 109.5 . . ?
H54D C54' H54E 109.5 . . ?
C53' C54' H54F 109.5 . . ?
H54D C54' H54F 109.5 . . ?
H54E C54' H54F 109.5 . . ?
O3' C55' C56' 121.3(17) . . ?
O3' C55' H55C 107.0 . . ?
C56' C55' H55C 107.0 . . ?
O3' C55' H55D 107.0 . . ?
C56' C55' H55D 107.0 . . ?
H55C C55' H55D 106.7 . . ?
C55' C56' H56D 109.5 . . ?
C55' C56' H56E 109.5 . . ?
H56D C56' H56E 109.5 . . ?
C55' C56' H56F 109.5 . . ?
H56D C56' H56F 109.5 . . ?
H56E C56' H56F 109.5 . . ?
C57' O4 C57' 180.0 . 2_557 ?
C57 O4 C57 180.0 . 2_557 ?
O4 C57 C58 112.0(12) . . ?
O4 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
O4 C57 H57B 109.2 . . ?
C58 C57 H57B 109.2 . . ?
H57A C57 H57B 107.9 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O4 C57' C58' 114.8(14) . . ?
O4 C57' H57C 108.6 . . ?
C58' C57' H57C 108.6 . . ?
O4 C57' H57D 108.6 . . ?
C58' C57' H57D 108.6 . . ?
H57C C57' H57D 107.5 . . ?
C57' C58' H58D 109.5 . . ?
C57' C58' H58E 109.5 . . ?
H58D C58' H58E 109.5 . . ?
C57' C58' H58F 109.5 . . ?
H58D C58' H58F 109.5 . . ?
H58E C58' H58F 109.5 . . ?
H5B O5 H5C 102.8 . . ?

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
C1 N1 C9 O1 -2.8(7) . . . . ?
C1' N1 C9 O1 9.7(9) . . . . ?
Cu1' N1 C9 O1 165.6(3) . . . . ?
Cu1 N1 C9 O1 179.8(3) . . . . ?
C1 N1 C9 C10 174.5(6) . . . . ?
C1' N1 C9 C10 -173.1(8) . . . . ?
Cu1' N1 C9 C10 -17.1(4) . . . . ?
Cu1 N1 C9 C10 -2.9(3) . . . . ?
C14 N2 C10 C11 0.0 . . . . ?
Cu1 N2 C10 C11 -167.99(14) . . . . ?
Cu1' N2 C10 C11 -162.02(14) . . . . ?
C14 N2 C10 C9 -173.2(2) . . . . ?
Cu1 N2 C10 C9 18.8(2) . . . . ?
Cu1' N2 C10 C9 24.7(2) . . . . ?
O1 C9 C10 N2 166.4(2) . . . . ?
N1 C9 C10 N2 -11.2(3) . . . . ?
O1 C9 C10 C11 -6.7(3) . . . . ?
N1 C9 C10 C11 175.8(2) . . . . ?
N2 C10 C11 C12 0.0 . . . . ?
C9 C10 C11 C12 172.9(2) . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
C12 C13 C14 N2 0.0 . . . . ?
C12 C13 C14 C15 -169.8(2) . . . . ?
C10 N2 C14 C13 0.0 . . . . ?
Cu1 N2 C14 C13 165.50(17) . . . . ?
Cu1' N2 C14 C13 153.2(2) . . . . ?
C10 N2 C14 C15 170.3(2) . . . . ?
Cu1 N2 C14 C15 -24.2(2) . . . . ?
Cu1' N2 C14 C15 -36.6(3) . . . . ?
C13 C14 C15 N3 -18.8(7) . . . . ?
N2 C14 C15 N3 171.2(6) . . . . ?
C13 C14 C15 N3' -37.4(10) . . . . ?
N2 C14 C15 N3' 152.5(9) . . . . ?
C13 C14 C15 C24' 158.6(8) . . . . ?
N2 C14 C15 C24' -11.5(9) . . . . ?
C13 C14 C15 C24 146.4(7) . . . . ?
N2 C14 C15 C24 -23.7(7) . . . . ?
C39 N5 C35 C36 0.0 . . . . ?
Cu1 N5 C35 C36 162.80(18) . . . . ?
C39 N5 C35 C26 171.7(2) . . . . ?
Cu1 N5 C35 C26 -25.5(2) . . . . ?
N4' C26 C35 C36 -23.5(17) . . . . ?
N4 C26 C35 C36 -18.7(10) . . . . ?
C25 C26 C35 C36 163.5(6) . . . . ?
C25' C26 C35 C36 151.6(9) . . . . ?
N4' C26 C35 N5 165.1(17) . . . . ?
N4 C26 C35 N5 169.8(10) . . . . ?
C25 C26 C35 N5 -8.0(7) . . . . ?
C25' C26 C35 N5 -19.9(9) . . . . ?
N5 C35 C36 C37 0.0 . . . . ?
C26 C35 C36 C37 -171.2(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 N5 0.0 . . . . ?
C37 C38 C39 C40 171.7(2) . . . . ?
C35 N5 C39 C38 0.0 . . . . ?
Cu1 N5 C39 C38 -166.73(14) . . . . ?
C35 N5 C39 C40 -172.0(2) . . . . ?
Cu1 N5 C39 C40 21.3(2) . . . . ?
C41' N6 C40 O2 4.6(9) . . . . ?
C41 N6 C40 O2 -2.1(8) . . . . ?
Cu1' N6 C40 O2 161.4(4) . . . . ?
Cu1 N6 C40 O2 177.2(3) . . . . ?
C41' N6 C40 C39 -175.2(8) . . . . ?
C41 N6 C40 C39 178.0(6) . . . . ?
Cu1' N6 C40 C39 -18.5(5) . . . . ?
Cu1 N6 C40 C39 -2.7(4) . . . . ?
C38 C39 C40 O2 -5.9(4) . . . . ?
N5 C39 C40 O2 166.0(2) . . . . ?
C38 C39 C40 N6 174.0(2) . . . . ?
N5 C39 C40 N6 -14.2(4) . . . . ?
C14 C15 N3 C16 176.4(8) . . . . ?
C24 C15 N3 C16 11.0(15) . . . . ?
C35 C26 N4 C27 170.6(11) . . . . ?
C25 C26 N4 C27 -12(2) . . . . ?
C9 N1 C1 C2 -109.2(7) . . . . ?
Cu1 N1 C1 C2 67.9(10) . . . . ?
C9 N1 C1 C6 76.6(9) . . . . ?
Cu1 N1 C1 C6 -106.3(7) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
N1 C1 C2 C3 -174.0(12) . . . . ?
C6 C1 C2 C8 179.7(13) . . . . ?
N1 C1 C2 C8 5.6(13) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C8 C2 C3 C4 -179.7(13) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C4 C5 C6 C7 178.9(10) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
N1 C1 C6 C5 174.2(12) . . . . ?
C2 C1 C6 C7 -179.0(10) . . . . ?
N1 C1 C6 C7 -4.7(10) . . . . ?
C15 N3 C16 C17 -89.7(10) . . . . ?
C15 N3 C16 C21 96.5(12) . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
N3 C16 C17 C18 -174.1(11) . . . . ?
C21 C16 C17 C23 176.8(10) . . . . ?
N3 C16 C17 C23 2.7(12) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C23 C17 C18 C19 -177.0(9) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C19 C20 C21 C22 176.7(8) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
N3 C16 C21 C20 173.6(12) . . . . ?
C17 C16 C21 C22 -176.8(8) . . . . ?
N3 C16 C21 C22 -3.3(12) . . . . ?
N3 C15 C24 C25 137.0(10) . . . . ?
C14 C15 C24 C25 -27.2(14) . . . . ?
C15 C24 C25 C26 179.0(7) . . . . ?
N4 C26 C25 C24 114.6(16) . . . . ?
C35 C26 C25 C24 -68.0(11) . . . . ?
C26 N4 C27 C28 95.8(16) . . . . ?
C26 N4 C27 C32 -96.9(14) . . . . ?
C32 C27 C28 C29 0.0 . . . . ?
N4 C27 C28 C29 167.3(13) . . . . ?
C32 C27 C28 C34 -176.2(11) . . . . ?
N4 C27 C28 C34 -8.9(12) . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C34 C28 C29 C30 176.3(11) . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C30 C31 C32 C27 0.0 . . . . ?
C30 C31 C32 C33 -175.5(9) . . . . ?
C28 C27 C32 C31 0.0 . . . . ?
N4 C27 C32 C31 -167.0(14) . . . . ?
C28 C27 C32 C33 175.6(9) . . . . ?
N4 C27 C32 C33 8.6(12) . . . . ?
C40 N6 C41 C42 -102.2(8) . . . . ?
Cu1 N6 C41 C42 78.5(10) . . . . ?
C40 N6 C41 C46 79.9(9) . . . . ?
Cu1 N6 C41 C46 -99.4(7) . . . . ?
C46 C41 C42 C48 -178.5(13) . . . . ?
N6 C41 C42 C48 3.6(12) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
N6 C41 C42 C43 -177.9(13) . . . . ?
C48 C42 C43 C44 178.4(13) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C44 C45 C46 C47 -179.0(12) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
N6 C41 C46 C45 177.9(13) . . . . ?
C42 C41 C46 C47 178.9(12) . . . . ?
N6 C41 C46 C47 -3.2(11) . . . . ?
C9 N1 Cu1' N6 -123.4(4) . . . . ?
C1' N1 Cu1' N6 31.9(9) . . . . ?
C9 N1 Cu1' N2 24.0(3) . . . . ?
C1' N1 Cu1' N2 179.3(7) . . . . ?
C40 N6 Cu1' N1 -99.8(5) . . . . ?
C41' N6 Cu1' N1 56.1(9) . . . . ?
C40 N6 Cu1' N2 123.2(3) . . . . ?
C41' N6 Cu1' N2 -80.9(9) . . . . ?
C14 C15 N3' C16' 168.7(11) . . . . ?
C24' C15 N3' C16' -29(2) . . . . ?
C35 C26 N4' C27' 176.5(17) . . . . ?
C25' C26 N4' C27' 1(3) . . . . ?
C9 N1 C1' C2' -115.2(8) . . . . ?
Cu1' N1 C1' C2' 88.6(10) . . . . ?
C9 N1 C1' C6' 64.1(15) . . . . ?
Cu1' N1 C1' C6' -92.0(13) . . . . ?
C6' C1' C2' C3' 0.0 . . . . ?
N1 C1' C2' C3' 179.4(16) . . . . ?
C6' C1' C2' C8' -178(2) . . . . ?
N1 C1' C2' C8' 1.8(17) . . . . ?
C1' C2' C3' C4' 0.0 . . . . ?
C8' C2' C3' C4' 178(2) . . . . ?
C2' C3' C4' C5' 0.0 . . . . ?
C3' C4' C5' C6' 0.0 . . . . ?
C4' C5' C6' C1' 0.0 . . . . ?
C4' C5' C6' C7' -174.3(15) . . . . ?
C2' C1' C6' C5' 0.0 . . . . ?
N1 C1' C6' C5' -179.3(18) . . . . ?
C2' C1' C6' C7' 173.7(16) . . . . ?
N1 C1' C6' C7' -5.6(18) . . . . ?
C15 N3' C16' C17' -81.2(19) . . . . ?
C15 N3' C16' C21' 104.8(14) . . . . ?
C21' C16' C17' C18' 0.0 . . . . ?
N3' C16' C17' C18' -173.8(18) . . . . ?
C21' C16' C17' C23' -178.6(14) . . . . ?
N3' C16' C17' C23' 7.6(19) . . . . ?
C16' C17' C18' C19' 0.0 . . . . ?
C23' C17' C18' C19' 178.5(14) . . . . ?
C17' C18' C19' C20' 0.0 . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C19' C20' C21' C22' -179.1(14) . . . . ?
C19' C20' C21' C16' 0.0 . . . . ?
C17' C16' C21' C22' 179.1(15) . . . . ?
N3' C16' C21' C22' -6.8(19) . . . . ?
C17' C16' C21' C20' 0.0 . . . . ?
N3' C16' C21' C20' 174.1(17) . . . . ?
N3' C15 C24' C25' 125.8(16) . . . . ?
C14 C15 C24' C25' -71.6(13) . . . . ?
C15 C24' C25' C26 178.2(8) . . . . ?
N4' C26 C25' C24' 152(2) . . . . ?
C35 C26 C25' C24' -22.9(17) . . . . ?
C26 N4' C27' C28' 90(3) . . . . ?
C26 N4' C27' C32' -87(3) . . . . ?
C32' C27' C28' C29' 0.0 . . . . ?
N4' C27' C28' C29' -176.2(19) . . . . ?
C32' C27' C28' C34' 170.7(16) . . . . ?
N4' C27' C28' C34' -5.4(19) . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C34' C28' C29' C30' -170.8(16) . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
C29' C30' C31' C32' 0.0 . . . . ?
C30' C31' C32' C27' 0.0 . . . . ?
C30' C31' C32' C33' 171.1(13) . . . . ?
C28' C27' C32' C31' 0.0 . . . . ?
N4' C27' C32' C31' 176.5(17) . . . . ?
C28' C27' C32' C33' -171.0(14) . . . . ?
N4' C27' C32' C33' 5.5(15) . . . . ?
C40 N6 C41' C42' -106.7(11) . . . . ?
Cu1' N6 C41' C42' 95.1(12) . . . . ?
C40 N6 C41' C46' 78.9(13) . . . . ?
Cu1' N6 C41' C46' -79.4(13) . . . . ?
C46' C41' C42' C43' 0.0 . . . . ?
N6 C41' C42' C43' -174(2) . . . . ?
C46' C41' C42' C48' 175.5(19) . . . . ?
N6 C41' C42' C48' 1.0(17) . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C48' C42' C43' C44' -175.5(18) . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C43' C44' C45' C46' 0.0 . . . . ?
C44' C45' C46' C41' 0.0 . . . . ?
C44' C45' C46' C47' 180(2) . . . . ?
C42' C41' C46' C45' 0.0 . . . . ?
N6 C41' C46' C45' 174(2) . . . . ?
C42' C41' C46' C47' -179.6(19) . . . . ?
N6 C41' C46' C47' -5.1(17) . . . . ?
C55 O3 C53 C54 176.2(14) . . . . ?
C53 O3 C55 C56 -178.9(11) . . . . ?
C55' O3' C53' C54' -176.6(18) . . . . ?
C53' O3' C55' C56' 180(2) . . . . ?

_refine_diff_density_max         0.655
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.066

