# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2019

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

data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1589998'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(NNN-Me-pincer)-CN](Et4N).CH2Cl2'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H21 Cu N4 O2, C8 H20 N, C H2 Cl2'
_chemical_formula_sum            'C33 H43 Cl2 Cu N5 O2'
_chemical_formula_weight         676.16

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'
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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m m 2'
_symmetry_space_group_name_Hall  'I 2 -2'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, z'
'x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.1357(4)
_cell_length_b                   16.0102(6)
_cell_length_c                   11.0362(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1614.20(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2046
_cell_measurement_theta_min      5.5260
_cell_measurement_theta_max      76.0450

_exptl_crystal_description       plate
_exptl_crystal_colour            purple-red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             710
_exptl_absorpt_coefficient_mu    2.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_T_max  0.9728
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2797
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2768
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0352
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         4.87
_diffrn_reflns_theta_max         75.93
_reflns_number_total             1380
_reflns_number_gt                1356
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


# start Validation Reply Form
_vrf_PLAT090_Complex2            
;
PROBLEM:  Poor Data / Parameter Ratio (Zmax > 18) ........       7.47 Note   
RESPONSE: This problem is derived from the disorder model of Et4N+ cation 
          with occupancies of 50%/50%.
;

# end Validation Reply Form



_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0907P)²+0.2098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_number_reflns         1380
_refine_ls_number_parameters     131
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0452
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1144
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.008
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.5000 0.5000 0.44100(4) 0.0164(2) Uani 1 4 d S . .
O1 O 0.5000 0.71942(17) 0.2507(3) 0.0221(6) Uani 1 2 d S . .
N1 N 0.5000 0.6233(2) 0.4091(3) 0.0189(7) Uani 1 2 d S . .
N2 N 0.5000 0.5000 0.2654(5) 0.0182(10) Uani 1 4 d S . .
N4 N 0.5000 0.5000 0.7196(7) 0.0386(14) Uani 1 4 d S . .
N5 N 0.0000 0.5000 0.8427(5) 0.0227(10) Uani 1 4 d S . .
C1 C 0.5000 0.6473(2) 0.2939(4) 0.0177(7) Uani 1 2 d S . .
C2 C 0.5000 0.5732(2) 0.2083(4) 0.0180(8) Uani 1 2 d S . .
C3 C 0.5000 0.5763(2) 0.0828(4) 0.0204(8) Uani 1 2 d S . .
H3A H 0.5000 0.6282 0.0409 0.025 Uiso 1 2 calc SR . .
C4 C 0.5000 0.5000 0.0194(6) 0.0214(10) Uani 1 4 d S . .
H4A H 0.5000 0.5000 -0.0666 0.026 Uiso 1 4 calc SR . .
C5 C 0.5000 0.6857(2) 0.5014(4) 0.0193(8) Uani 1 2 d S . .
C6 C 0.6322(3) 0.71377(19) 0.5487(3) 0.0251(6) Uani 1 1 d . . .
C7 C 0.6318(3) 0.7713(2) 0.6436(3) 0.0302(7) Uani 1 1 d . . .
H7A H 0.7216 0.7914 0.6757 0.036 Uiso 1 1 calc R . .
C8 C 0.5000 0.7991(3) 0.6908(5) 0.0280(9) Uani 1 2 d S . .
H8A H 0.5000 0.8376 0.7563 0.034 Uiso 1 2 calc SR . .
C9 C 0.7753(3) 0.6805(2) 0.5015(4) 0.0374(8) Uani 1 1 d . . .
H9A H 0.8564 0.7072 0.5448 0.056 Uiso 1 1 calc R . .
H9B H 0.7834 0.6927 0.4147 0.056 Uiso 1 1 calc R . .
H9C H 0.7794 0.6200 0.5142 0.056 Uiso 1 1 calc R . .
C10 C 0.5000 0.5000 0.6241(6) 0.0204(12) Uani 1 4 d S . .
C11 C 0.0964(7) 0.5535(3) 0.7606(6) 0.0274(13) Uani 0.50 1 d P A -1
H11A H 0.0344 0.5878 0.7065 0.033 Uiso 0.50 1 calc PR A -1
H11B H 0.1588 0.5171 0.7097 0.033 Uiso 0.50 1 calc PR A -1
C12 C 0.1974(4) 0.6130(2) 0.8424(6) 0.0482(11) Uani 0.50 1 d P A -1
H12A H 0.2597 0.6473 0.7899 0.072 Uiso 0.50 1 calc PR A -1
H12B H 0.2590 0.5787 0.8955 0.072 Uiso 0.50 1 calc PR A -1
H12C H 0.1352 0.6494 0.8919 0.072 Uiso 0.50 1 calc PR A -1
C11' C 0.0916(7) 0.5554(3) 0.9271(7) 0.0275(13) Uani 0.50 1 d P A -2
H11C H 0.1512 0.5204 0.9821 0.033 Uiso 0.50 1 calc PR A -2
H11D H 0.0267 0.5912 0.9768 0.033 Uiso 0.50 1 calc PR A -2
C12' C 0.1974(4) 0.6130(2) 0.8424(6) 0.0482(11) Uani 0.50 1 d P A -2
H12D H 0.2570 0.6494 0.8940 0.072 Uiso 0.50 1 calc PR A -2
H12E H 0.1372 0.6473 0.7883 0.072 Uiso 0.50 1 calc PR A -2
H12F H 0.2616 0.5770 0.7942 0.072 Uiso 0.50 1 calc PR A -2
C13 C 1.0000 0.5000 0.3713(8) 0.0374(16) Uani 1 4 d S . .
H13A H 1.0000 0.4515 0.4224 0.045 Uiso 0.50 2 d SPR . .
H13B H 1.0000 0.5485 0.4224 0.045 Uiso 0.50 2 d SPR . .
Cl1 Cl 0.83996(12) 0.5000 0.28324(14) 0.0392(3) Uani 1 2 d S . .


_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 1.938(5) . ?
Cu1 N1 2.004(3) 2_665 ?
Cu1 N1 2.004(3) . ?
Cu1 C10 2.021(7) . ?
O1 C1 1.249(5) . ?
N1 C1 1.329(5) . ?
N1 C5 1.427(5) . ?
N2 C2 1.331(5) 2_665 ?
N2 C2 1.331(5) . ?
N4 C10 1.054(10) . ?
N5 C11 1.526(7) 2_565 ?
N5 C11 1.526(7) . ?
N5 C11 1.526(7) 3 ?
N5 C11 1.526(7) 4_565 ?
N5 C11' 1.535(7) . ?
N5 C11' 1.535(7) 4_565 ?
N5 C11' 1.535(7) 3 ?
N5 C11' 1.535(7) 2_565 ?
C1 C2 1.516(5) . ?
C2 C3 1.386(6) . ?
C3 C4 1.407(5) . ?
C3 H3A 0.9500 . ?
C4 C3 1.407(5) 2_665 ?
C4 H4A 0.9500 . ?
C5 C6 1.391(4) . ?
C5 C6 1.391(4) 3_655 ?
C6 C7 1.394(4) . ?
C6 C9 1.505(4) . ?
C7 C8 1.385(4) . ?
C7 H7A 0.9500 . ?
C8 C7 1.385(4) 3_655 ?
C8 H8A 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 C12 1.605(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11' H11C 0.9900 . ?
C11' H11D 0.9900 . ?
C13 Cl1 1.755(5) . ?
C13 Cl1 1.755(5) 2_765 ?
C13 H13A 0.9602 . ?
C13 H13B 0.9602 . ?

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 79.89(10) . 2_665 ?
N2 Cu1 N1 79.89(10) . . ?
N1 Cu1 N1 159.8(2) 2_665 . ?
N2 Cu1 C10 180.000(2) . . ?
N1 Cu1 C10 100.11(10) 2_665 . ?
N1 Cu1 C10 100.11(10) . . ?
C1 N1 C5 118.7(3) . . ?
C1 N1 Cu1 117.0(3) . . ?
C5 N1 Cu1 124.4(3) . . ?
C2 N2 C2 123.5(5) 2_665 . ?
C2 N2 Cu1 118.2(3) 2_665 . ?
C2 N2 Cu1 118.2(3) . . ?
C11 N5 C11 107.2(6) 2_565 . ?
C11 N5 C11 68.2(5) 2_565 3 ?
C11 N5 C11 70.5(5) . 3 ?
C11 N5 C11 70.5(5) 2_565 4_565 ?
C11 N5 C11 68.2(5) . 4_565 ?
C11 N5 C11 107.2(6) 3 4_565 ?
C11 N5 C11' 177.8(4) 2_565 . ?
C11 N5 C11' 73.8(4) . . ?
C11 N5 C11' 110.5(3) 3 . ?
C11 N5 C11' 111.7(3) 4_565 . ?
C11 N5 C11' 110.5(3) 2_565 4_565 ?
C11 N5 C11' 111.7(3) . 4_565 ?
C11 N5 C11' 177.8(4) 3 4_565 ?
C11 N5 C11' 73.8(4) 4_565 4_565 ?
C11' N5 C11' 70.7(5) . 4_565 ?
C11 N5 C11' 111.7(3) 2_565 3 ?
C11 N5 C11' 110.5(3) . 3 ?
C11 N5 C11' 73.8(4) 3 3 ?
C11 N5 C11' 177.8(4) 4_565 3 ?
C11' N5 C11' 66.1(5) . 3 ?
C11' N5 C11' 105.2(7) 4_565 3 ?
C11 N5 C11' 73.8(4) 2_565 2_565 ?
C11 N5 C11' 177.8(4) . 2_565 ?
C11 N5 C11' 111.7(3) 3 2_565 ?
C11 N5 C11' 110.5(3) 4_565 2_565 ?
C11' N5 C11' 105.2(7) . 2_565 ?
C11' N5 C11' 66.1(5) 4_565 2_565 ?
C11' N5 C11' 70.7(5) 3 2_565 ?
O1 C1 N1 129.3(4) . . ?
O1 C1 C2 119.1(4) . . ?
N1 C1 C2 111.7(3) . . ?
N2 C2 C3 120.3(4) . . ?
N2 C2 C1 113.2(4) . . ?
C3 C2 C1 126.5(4) . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 H3A 121.1 . . ?
C4 C3 H3A 121.1 . . ?
C3 C4 C3 120.4(6) . 2_665 ?
C3 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 2_665 . ?
C6 C5 C6 120.6(4) . 3_655 ?
C6 C5 N1 119.63(18) . . ?
C6 C5 N1 119.63(18) 3_655 . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 C9 120.7(3) . . ?
C7 C6 C9 119.7(3) . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C7 120.7(4) 3_655 . ?
C7 C8 H8A 119.7 3_655 . ?
C7 C8 H8A 119.7 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 Cu1 180.000(2) . . ?
N5 C11 C12 109.3(5) . . ?
N5 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
N5 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N5 C11' H11C 110.2 . . ?
N5 C11' H11D 110.2 . . ?
H11C C11' H11D 108.5 . . ?
Cl1 C13 Cl1 112.8(5) . 2_765 ?
Cl1 C13 H13A 109.0 . . ?
Cl1 C13 H13A 109.0 2_765 . ?
Cl1 C13 H13B 109.0 . . ?
Cl1 C13 H13B 109.0 2_765 . ?
H13A C13 H13B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 0.000(1) . . . . ?
N1 Cu1 N1 C1 0.000(2) 2_665 . . . ?
C10 Cu1 N1 C1 180.000(1) . . . . ?
N2 Cu1 N1 C5 180.000(1) . . . . ?
N1 Cu1 N1 C5 180.000(2) 2_665 . . . ?
C10 Cu1 N1 C5 0.000(1) . . . . ?
N1 Cu1 N2 C2 0.0 2_665 . . 2_665 ?
N1 Cu1 N2 C2 180.0 . . . 2_665 ?
C10 Cu1 N2 C2 -90(100) . . . 2_665 ?
N1 Cu1 N2 C2 180.0 2_665 . . . ?
N1 Cu1 N2 C2 0.0 . . . . ?
C10 Cu1 N2 C2 90(100) . . . . ?
C5 N1 C1 O1 0.000(2) . . . . ?
Cu1 N1 C1 O1 180.000(1) . . . . ?
C5 N1 C1 C2 180.000(1) . . . . ?
Cu1 N1 C1 C2 0.000(1) . . . . ?
C2 N2 C2 C3 0.000(1) 2_665 . . . ?
Cu1 N2 C2 C3 180.000(1) . . . . ?
C2 N2 C2 C1 180.000(1) 2_665 . . . ?
Cu1 N2 C2 C1 0.000(1) . . . . ?
O1 C1 C2 N2 180.000(1) . . . . ?
N1 C1 C2 N2 0.000(1) . . . . ?
O1 C1 C2 C3 0.000(2) . . . . ?
N1 C1 C2 C3 180.000(1) . . . . ?
N2 C2 C3 C4 0.000(1) . . . . ?
C1 C2 C3 C4 180.000(1) . . . . ?
C2 C3 C4 C3 0.000(1) . . . 2_665 ?
C1 N1 C5 C6 -92.2(3) . . . . ?
Cu1 N1 C5 C6 87.8(3) . . . . ?
C1 N1 C5 C6 92.2(3) . . . 3_655 ?
Cu1 N1 C5 C6 -87.8(3) . . . 3_655 ?
C6 C5 C6 C7 -0.8(6) 3_655 . . . ?
N1 C5 C6 C7 -176.4(3) . . . . ?
C6 C5 C6 C9 177.1(3) 3_655 . . . ?
N1 C5 C6 C9 1.6(5) . . . . ?
C5 C6 C7 C8 0.9(6) . . . . ?
C9 C6 C7 C8 -177.1(4) . . . . ?
C6 C7 C8 C7 -1.0(8) . . . 3_655 ?
N2 Cu1 C10 N4 0(100) . . . . ?
N1 Cu1 C10 N4 167(100) 2_665 . . . ?
N1 Cu1 C10 N4 -13(100) . . . . ?
C11 N5 C11 C12 178.4(5) 2_565 . . . ?
C11 N5 C11 C12 119.9(3) 3 . . . ?
C11 N5 C11 C12 -121.5(3) 4_565 . . . ?
C11' N5 C11 C12 0.5(3) . . . . ?
C11' N5 C11 C12 -60.3(5) 4_565 . . . ?
C11' N5 C11 C12 56.5(6) 3 . . . ?
C11' N5 C11 C12 -65(13) 2_565 . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        75.93
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.106
####################################################################### 
# 
# 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 1590006'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            
{[Cu(NNN-macrocycle)]-OH-[Cu(NNN-macrocycle)]}(Et4N)
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H47 Cu2 N6 O11, C8 H20 N'
_chemical_formula_sum            'C58 H67 Cu2 N7 O11'
_chemical_formula_weight         1165.27

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'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, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.1278(3)
_cell_length_b                   12.06401(15)
_cell_length_c                   21.5418(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.8352(14)
_cell_angle_gamma                90.00
_cell_volume                     5474.21(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7413
_cell_measurement_theta_min      4.0880
_cell_measurement_theta_max      73.1200

_exptl_crystal_description       block
_exptl_crystal_colour            black-blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2440
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7030
_exptl_absorpt_correction_T_max  0.8045
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11141
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_sigmaI/netI    0.0152
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.20
_diffrn_reflns_theta_max         69.99
_reflns_number_total             5180
_reflns_number_gt                4837
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT420_Complex10           
;
PROBLEM:  D-H Without Acceptor       O6     --  H6A    ...     Please Check 
RESPONSE: There is no strong H bond acceptor (O/N) in an appropriate position 
          for the hydrogen atom of -OH group in this structure. The direction 
          of hydrogen atom H6A was determined according to the angle direction
          of hydroxide bridged [Cu(1)-O(6)-Cu(1a)] moiety. 
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0444P)²+6.8829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5180
_refine_ls_number_parameters     390
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0836
_refine_ls_wR_factor_gt          0.0820
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.125
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.423935(10) 0.515302(19) 0.699813(11) 0.01373(9) Uani 1 1 d . . .
O1 O 0.25093(6) 0.38864(11) 0.69167(7) 0.0286(3) Uani 1 1 d . . .
O2 O 0.42807(6) 0.82629(10) 0.62623(6) 0.0246(3) Uani 1 1 d . . .
O3 O 0.65885(6) 0.47987(12) 0.57885(7) 0.0279(3) Uani 1 1 d . . .
O4 O 0.57318(6) 0.28687(12) 0.55340(6) 0.0283(3) Uani 1 1 d . . .
O5 O 0.49050(6) 0.15051(11) 0.60277(6) 0.0243(3) Uani 1 1 d . . .
O6 O 0.5000 0.44563(13) 0.7500 0.0150(3) Uani 1 2 d S . .
H6A H 0.5000 0.3669 0.7500 0.018 Uiso 1 2 calc SR . .
N1 N 0.35875(6) 0.39790(12) 0.69808(7) 0.0162(3) Uani 1 1 d . . .
N2 N 0.34864(7) 0.60280(12) 0.66886(7) 0.0176(3) Uani 1 1 d . . .
N3 N 0.46033(6) 0.65005(12) 0.66892(7) 0.0158(3) Uani 1 1 d . . .
C1 C 0.29961(8) 0.43777(15) 0.68986(9) 0.0197(3) Uani 1 1 d . . .
C2 C 0.29416(8) 0.55857(15) 0.67081(8) 0.0199(4) Uani 1 1 d . . .
C3 C 0.23860(9) 0.61976(16) 0.65065(9) 0.0255(4) Uani 1 1 d . . .
H3A H 0.1994 0.5890 0.6517 0.031 Uiso 1 1 calc R . .
C4 C 0.24182(9) 0.72748(17) 0.62892(9) 0.0270(4) Uani 1 1 d . . .
H4A H 0.2044 0.7713 0.6150 0.032 Uiso 1 1 calc R . .
C5 C 0.29937(9) 0.77152(16) 0.62735(9) 0.0241(4) Uani 1 1 d . . .
H5A H 0.3019 0.8450 0.6125 0.029 Uiso 1 1 calc R . .
C6 C 0.35325(8) 0.70512(15) 0.64813(8) 0.0190(3) Uani 1 1 d . . .
C7 C 0.41925(8) 0.73483(14) 0.64764(8) 0.0180(3) Uani 1 1 d . . .
C8 C 0.52462(8) 0.66324(14) 0.67090(8) 0.0169(3) Uani 1 1 d . . .
C9 C 0.55823(8) 0.76280(15) 0.68780(9) 0.0212(4) Uani 1 1 d . . .
H9A H 0.5377 0.8267 0.6976 0.025 Uiso 1 1 calc R . .
C10 C 0.62165(9) 0.76789(16) 0.69023(9) 0.0259(4) Uani 1 1 d . . .
H10A H 0.6441 0.8358 0.7015 0.031 Uiso 1 1 calc R . .
C11 C 0.65267(9) 0.67571(17) 0.67651(9) 0.0261(4) Uani 1 1 d . . .
H11A H 0.6961 0.6806 0.6785 0.031 Uiso 1 1 calc R . .
C12 C 0.62022(8) 0.57582(15) 0.65979(8) 0.0206(4) Uani 1 1 d . . .
C13 C 0.55629(8) 0.57104(14) 0.65723(8) 0.0174(3) Uani 1 1 d . . .
H13A H 0.5339 0.5031 0.6459 0.021 Uiso 1 1 calc R . .
C14 C 0.65216(9) 0.47443(17) 0.64344(9) 0.0240(4) Uani 1 1 d . . .
H14A H 0.6947 0.4664 0.6758 0.029 Uiso 1 1 calc R . .
H14B H 0.6270 0.4080 0.6465 0.029 Uiso 1 1 calc R . .
C15 C 0.60052(10) 0.46914(18) 0.52718(10) 0.0288(4) Uani 1 1 d . . .
H15A H 0.6025 0.5160 0.4901 0.035 Uiso 1 1 calc R . .
H15B H 0.5655 0.4973 0.5424 0.035 Uiso 1 1 calc R . .
C16 C 0.58595(9) 0.35238(18) 0.50380(9) 0.0285(4) Uani 1 1 d . . .
H16A H 0.5486 0.3515 0.4641 0.034 Uiso 1 1 calc R . .
H16B H 0.6225 0.3208 0.4924 0.034 Uiso 1 1 calc R . .
C17 C 0.55247(10) 0.17900(18) 0.53037(10) 0.0322(5) Uani 1 1 d . . .
H17A H 0.5843 0.1435 0.5131 0.039 Uiso 1 1 calc R . .
H17B H 0.5119 0.1838 0.4946 0.039 Uiso 1 1 calc R . .
C18 C 0.54355(9) 0.11083(17) 0.58502(11) 0.0301(4) Uani 1 1 d . . .
H18A H 0.5366 0.0324 0.5713 0.036 Uiso 1 1 calc R . .
H18B H 0.5823 0.1149 0.6231 0.036 Uiso 1 1 calc R . .
C19 C 0.47898(9) 0.08088(15) 0.65090(10) 0.0251(4) Uani 1 1 d . . .
H19A H 0.5184 0.0735 0.6879 0.030 Uiso 1 1 calc R . .
H19B H 0.4667 0.0062 0.6323 0.030 Uiso 1 1 calc R . .
C20 C 0.42714(8) 0.12663(15) 0.67512(9) 0.0197(4) Uani 1 1 d . . .
C21 C 0.38959(9) 0.05307(15) 0.69765(9) 0.0234(4) Uani 1 1 d . . .
H21A H 0.3948 -0.0247 0.6944 0.028 Uiso 1 1 calc R . .
C22 C 0.34484(8) 0.09381(16) 0.72469(9) 0.0235(4) Uani 1 1 d . . .
H22A H 0.3204 0.0435 0.7411 0.028 Uiso 1 1 calc R . .
C23 C 0.33495(8) 0.20730(15) 0.72827(8) 0.0203(4) Uani 1 1 d . . .
H23A H 0.3047 0.2340 0.7479 0.024 Uiso 1 1 calc R . .
C24 C 0.36975(8) 0.28210(14) 0.70290(8) 0.0164(3) Uani 1 1 d . . .
C25 C 0.41665(8) 0.24004(14) 0.67767(8) 0.0174(3) Uani 1 1 d . . .
H25A H 0.4418 0.2901 0.6620 0.021 Uiso 1 1 calc R . .
N4 N 0.7500 0.7500 0.5000 0.0440(7) Uani 1 2 d SDU . .
C27 C 0.6327(3) 0.7666(7) 0.5204(3) 0.0392(14) Uani 0.50 1 d PDU . .
H27A H 0.6128 0.7595 0.5551 0.059 Uiso 0.50 1 calc PR . .
H27B H 0.6136 0.7129 0.4858 0.059 Uiso 0.50 1 calc PR . .
H27C H 0.6259 0.8418 0.5024 0.059 Uiso 0.50 1 calc PR . .
C28 C 0.7246(2) 0.6520(3) 0.45516(18) 0.0329(9) Uani 0.50 1 d PDU . .
H28A H 0.7383 0.6591 0.4157 0.039 Uiso 0.50 1 calc PR . .
H28B H 0.6776 0.6538 0.4411 0.039 Uiso 0.50 1 calc PR . .
C29 C 0.7473(4) 0.5401(6) 0.4877(4) 0.0329(16) Uani 0.50 1 d PDU . .
H29A H 0.7297 0.4824 0.4568 0.049 Uiso 0.50 1 d PR . .
H29B H 0.7928 0.5364 0.5006 0.049 Uiso 0.50 1 d PR . .
H29C H 0.7332 0.5309 0.5253 0.049 Uiso 0.50 1 d PR . .
C30 C 0.7239(2) 0.8531(3) 0.45875(19) 0.0349(9) Uani 0.50 1 d PDU . .
H30A H 0.6794 0.8421 0.4375 0.042 Uiso 0.50 1 d PR . .
H30B H 0.7442 0.8593 0.4254 0.042 Uiso 0.50 1 d PR . .
C26 C 0.70328(18) 0.7444(4) 0.54810(18) 0.0293(8) Uani 0.50 1 d PDU . -1
H26A H 0.7083 0.6696 0.5679 0.035 Uiso 0.50 1 calc PR . -1
H26B H 0.7205 0.7978 0.5841 0.035 Uiso 0.50 1 calc PR . -1
C31 C 0.7317(4) 0.9606(7) 0.4964(4) 0.0415(19) Uani 0.50 1 d PDU . -1
H31A H 0.7141 1.0204 0.4670 0.062 Uiso 0.50 1 d PR . -1
H31B H 0.7101 0.9560 0.5288 0.062 Uiso 0.50 1 d PR . -1
H31C H 0.7761 0.9737 0.5172 0.062 Uiso 0.50 1 d PR . -1
C32 C 0.81092(18) 0.7491(4) 0.54043(18) 0.0316(9) Uani 0.50 1 d PDU . -1
H32A H 0.8177 0.6854 0.5684 0.038 Uiso 0.50 1 d PR . -1
H32B H 0.8192 0.8144 0.5672 0.038 Uiso 0.50 1 d PR . -1
C33 C 0.8560(3) 0.7455(7) 0.4991(3) 0.0382(14) Uani 0.50 1 d PDU . -1
H33A H 0.8992 0.7447 0.5271 0.057 Uiso 0.50 1 d PR . -1
H33B H 0.8480 0.6800 0.4726 0.057 Uiso 0.50 1 d PR . -1
H33C H 0.8492 0.8099 0.4717 0.057 Uiso 0.50 1 d PR . -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 O6 1.8957(7) . ?
Cu1 N2 1.9115(14) . ?
Cu1 N1 2.0137(14) . ?
Cu1 N3 2.0155(14) . ?
O1 C1 1.241(2) . ?
O2 C7 1.234(2) . ?
O3 C15 1.429(2) . ?
O3 C14 1.445(2) . ?
O4 C17 1.418(2) . ?
O4 C16 1.425(2) . ?
O5 C19 1.417(2) . ?
O5 C18 1.424(2) . ?
O6 Cu1 1.8957(7) 2_656 ?
O6 H6A 0.9500 . ?
N1 C1 1.354(2) . ?
N1 C24 1.416(2) . ?
N2 C6 1.327(2) . ?
N2 C2 1.331(2) . ?
N3 C7 1.352(2) . ?
N3 C8 1.419(2) . ?
C1 C2 1.509(3) . ?
C2 C3 1.385(2) . ?
C3 C4 1.391(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.390(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.392(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.507(2) . ?
C8 C13 1.393(2) . ?
C8 C9 1.401(2) . ?
C9 C10 1.389(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.393(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.400(2) . ?
C12 C14 1.507(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.497(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.498(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.503(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.392(2) . ?
C20 C21 1.400(3) . ?
C21 C22 1.384(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.401(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.406(2) . ?
C25 H25A 0.9500 . ?
N4 C32 1.363(4) 7_666 ?
N4 C32 1.363(4) . ?
N4 C28 1.522(4) 7_666 ?
N4 C28 1.522(4) . ?
N4 C30 1.535(4) . ?
N4 C30 1.535(4) 7_666 ?
N4 C26 1.674(4) . ?
N4 C26 1.674(4) 7_666 ?
C27 C33 0.571(6) 7_666 ?
C27 C26 1.516(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C32 1.448(6) 7_666 ?
C28 C29 1.533(7) . ?
C28 C31 1.803(10) 7_666 ?
C28 C30 1.857(5) 7_666 ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 0.486(9) 7_666 ?
C29 C30 1.716(9) 7_666 ?
C29 H29A 0.9599 . ?
C29 H29B 0.9601 . ?
C29 H29C 0.9600 . ?
C30 C32 1.458(6) 7_666 ?
C30 C31 1.511(8) . ?
C30 C29 1.716(9) 7_666 ?
C30 C28 1.857(5) 7_666 ?
C30 C26 2.036(6) 7_666 ?
C30 H30A 0.9599 . ?
C30 H30B 0.9600 . ?
C26 C30 2.036(6) 7_666 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C31 C29 0.486(9) 7_666 ?
C31 C28 1.803(10) 7_666 ?
C31 H31A 0.9599 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9601 . ?
C32 C28 1.448(6) 7_666 ?
C32 C30 1.458(6) 7_666 ?
C32 C33 1.528(6) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C33 C27 0.571(6) 7_666 ?
C33 H33A 0.9601 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Cu1 N2 166.05(5) . . ?
O6 Cu1 N1 101.80(6) . . ?
N2 Cu1 N1 80.74(6) . . ?
O6 Cu1 N3 99.85(5) . . ?
N2 Cu1 N3 80.40(6) . . ?
N1 Cu1 N3 156.57(6) . . ?
C15 O3 C14 114.30(14) . . ?
C17 O4 C16 111.33(15) . . ?
C19 O5 C18 110.18(14) . . ?
Cu1 O6 Cu1 127.36(9) 2_656 . ?
Cu1 O6 H6A 116.3 2_656 . ?
Cu1 O6 H6A 116.3 . . ?
C1 N1 C24 119.83(14) . . ?
C1 N1 Cu1 114.24(11) . . ?
C24 N1 Cu1 125.91(11) . . ?
C6 N2 C2 123.18(15) . . ?
C6 N2 Cu1 118.84(12) . . ?
C2 N2 Cu1 117.95(12) . . ?
C7 N3 C8 119.29(14) . . ?
C7 N3 Cu1 115.27(11) . . ?
C8 N3 Cu1 125.37(11) . . ?
O1 C1 N1 129.79(17) . . ?
O1 C1 C2 118.17(15) . . ?
N1 C1 C2 111.86(14) . . ?
N2 C2 C3 120.14(17) . . ?
N2 C2 C1 113.46(14) . . ?
C3 C2 C1 126.12(16) . . ?
C2 C3 C4 118.14(17) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C5 C4 C3 120.49(17) . . ?
C5 C4 H4A 119.8 . . ?
C3 C4 H4A 119.8 . . ?
C4 C5 C6 118.25(17) . . ?
C4 C5 H5A 120.9 . . ?
C6 C5 H5A 120.9 . . ?
N2 C6 C5 119.80(16) . . ?
N2 C6 C7 113.46(15) . . ?
C5 C6 C7 126.69(17) . . ?
O2 C7 N3 129.51(16) . . ?
O2 C7 C6 118.67(15) . . ?
N3 C7 C6 111.73(15) . . ?
C13 C8 C9 118.55(15) . . ?
C13 C8 N3 117.94(15) . . ?
C9 C8 N3 123.48(15) . . ?
C10 C9 C8 119.83(17) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C11 C10 C9 121.14(17) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 119.98(16) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 118.74(17) . . ?
C11 C12 C14 121.40(16) . . ?
C13 C12 C14 119.85(16) . . ?
C8 C13 C12 121.76(16) . . ?
C8 C13 H13A 119.1 . . ?
C12 C13 H13A 119.1 . . ?
O3 C14 C12 112.43(15) . . ?
O3 C14 H14A 109.1 . . ?
C12 C14 H14A 109.1 . . ?
O3 C14 H14B 109.1 . . ?
C12 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O3 C15 C16 113.42(17) . . ?
O3 C15 H15A 108.9 . . ?
C16 C15 H15A 108.9 . . ?
O3 C15 H15B 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
O4 C16 C15 109.96(15) . . ?
O4 C16 H16A 109.7 . . ?
C15 C16 H16A 109.7 . . ?
O4 C16 H16B 109.7 . . ?
C15 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
O4 C17 C18 109.58(16) . . ?
O4 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
O4 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
O5 C18 C17 110.15(17) . . ?
O5 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
O5 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
O5 C19 C20 111.33(15) . . ?
O5 C19 H19A 109.4 . . ?
C20 C19 H19A 109.4 . . ?
O5 C19 H19B 109.4 . . ?
C20 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C25 C20 C21 119.05(16) . . ?
C25 C20 C19 121.93(16) . . ?
C21 C20 C19 118.99(16) . . ?
C22 C21 C20 119.87(17) . . ?
C22 C21 H21A 120.1 . . ?
C20 C21 H21A 120.1 . . ?
C21 C22 C23 121.16(17) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 C24 119.82(16) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C23 C24 C25 118.51(16) . . ?
C23 C24 N1 124.14(15) . . ?
C25 C24 N1 117.27(15) . . ?
C20 C25 C24 121.46(16) . . ?
C20 C25 H25A 119.3 . . ?
C24 C25 H25A 119.3 . . ?
C32 N4 C32 180.000(1) 7_666 . ?
C32 N4 C28 120.0(2) 7_666 7_666 ?
C32 N4 C28 60.0(2) . 7_666 ?
C32 N4 C28 60.0(2) 7_666 . ?
C32 N4 C28 120.0(2) . . ?
C28 N4 C28 180.00(19) 7_666 . ?
C32 N4 C30 60.1(2) 7_666 . ?
C32 N4 C30 119.9(2) . . ?
C28 N4 C30 74.8(2) 7_666 . ?
C28 N4 C30 105.2(2) . . ?
C32 N4 C30 119.9(2) 7_666 7_666 ?
C32 N4 C30 60.1(2) . 7_666 ?
C28 N4 C30 105.2(2) 7_666 7_666 ?
C28 N4 C30 74.8(2) . 7_666 ?
C30 N4 C30 180.0(3) . 7_666 ?
C32 N4 C26 73.6(2) 7_666 . ?
C32 N4 C26 106.4(2) . . ?
C28 N4 C26 79.4(2) 7_666 . ?
C28 N4 C26 100.6(2) . . ?
C30 N4 C26 101.4(2) . . ?
C30 N4 C26 78.6(2) 7_666 . ?
C32 N4 C26 106.4(2) 7_666 7_666 ?
C32 N4 C26 73.6(2) . 7_666 ?
C28 N4 C26 100.6(2) 7_666 7_666 ?
C28 N4 C26 79.4(2) . 7_666 ?
C30 N4 C26 78.6(2) . 7_666 ?
C30 N4 C26 101.4(2) 7_666 7_666 ?
C26 N4 C26 180.000(1) . 7_666 ?
C33 C27 C26 67.3(12) 7_666 . ?
C33 C27 H27A 160.1 7_666 . ?
C26 C27 H27A 109.5 . . ?
C33 C27 H27B 56.8 7_666 . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C33 C27 H27C 89.6 7_666 . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C32 C28 N4 54.6(2) 7_666 . ?
C32 C28 C29 143.5(5) 7_666 . ?
N4 C28 C29 112.8(4) . . ?
C32 C28 C31 142.0(4) 7_666 7_666 ?
N4 C28 C31 100.9(3) . 7_666 ?
C29 C28 C31 13.9(4) . 7_666 ?
C32 C28 C30 98.1(3) 7_666 7_666 ?
N4 C28 C30 52.93(17) . 7_666 ?
C29 C28 C30 59.9(4) . 7_666 ?
C31 C28 C30 48.7(3) 7_666 7_666 ?
C32 C28 H28A 107.5 7_666 . ?
N4 C28 H28A 109.0 . . ?
C29 C28 H28A 109.0 . . ?
C31 C28 H28A 108.1 7_666 . ?
C30 C28 H28A 127.2 7_666 . ?
C32 C28 H28B 57.4 7_666 . ?
N4 C28 H28B 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C31 C28 H28B 121.4 7_666 . ?
C30 C28 H28B 124.9 7_666 . ?
H28A C28 H28B 107.8 . . ?
C31 C29 C28 117(2) 7_666 . ?
C31 C29 C30 57.5(16) 7_666 7_666 ?
C28 C29 C30 69.5(4) . 7_666 ?
C31 C29 H29A 124.9 7_666 . ?
C28 C29 H29A 108.3 . . ?
C30 C29 H29A 177.6 7_666 . ?
C31 C29 H29B 26.1 7_666 . ?
C28 C29 H29B 110.0 . . ?
C30 C29 H29B 72.5 7_666 . ?
H29A C29 H29B 109.5 . . ?
C31 C29 H29C 83.8 7_666 . ?
C28 C29 H29C 110.1 . . ?
C30 C29 H29C 70.7 7_666 . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 133.9(5) 7_666 . ?
C32 C30 N4 54.1(2) 7_666 . ?
C31 C30 N4 115.1(4) . . ?
C32 C30 C29 135.7(4) 7_666 7_666 ?
C31 C30 C29 15.7(4) . 7_666 ?
N4 C30 C29 102.9(3) . 7_666 ?
C32 C30 C28 97.2(3) 7_666 7_666 ?
C31 C30 C28 63.8(4) . 7_666 ?
N4 C30 C28 52.27(17) . 7_666 ?
C29 C30 C28 50.6(3) 7_666 7_666 ?
C32 C30 C26 86.8(3) 7_666 7_666 ?
C31 C30 C26 124.9(4) . 7_666 ?
N4 C30 C26 53.71(17) . 7_666 ?
C29 C30 C26 110.1(3) 7_666 7_666 ?
C28 C30 C26 78.2(2) 7_666 7_666 ?
C32 C30 H30A 54.5 7_666 . ?
C31 C30 H30A 107.8 . . ?
N4 C30 H30A 108.2 . . ?
C29 C30 H30A 122.7 7_666 . ?
C28 C30 H30A 134.2 7_666 . ?
C26 C30 H30A 127.2 7_666 . ?
C32 C30 H30B 116.4 7_666 . ?
C31 C30 H30B 109.5 . . ?
N4 C30 H30B 108.5 . . ?
C29 C30 H30B 106.4 7_666 . ?
C28 C30 H30B 117.8 7_666 . ?
C26 C30 H30B 55.2 7_666 . ?
H30A C30 H30B 107.5 . . ?
C27 C26 N4 120.5(3) . . ?
C27 C26 C30 144.7(4) . 7_666 ?
N4 C26 C30 47.65(15) . 7_666 ?
C27 C26 H26A 107.2 . . ?
N4 C26 H26A 107.2 . . ?
C30 C26 H26A 61.2 7_666 . ?
C27 C26 H26B 107.2 . . ?
N4 C26 H26B 107.2 . . ?
C30 C26 H26B 108.0 7_666 . ?
H26A C26 H26B 106.8 . . ?
C29 C31 C30 106.8(18) 7_666 . ?
C29 C31 C28 49.4(16) 7_666 7_666 ?
C30 C31 C28 67.5(4) . 7_666 ?
C29 C31 H31A 125.8 7_666 . ?
C30 C31 H31A 109.6 . . ?
C28 C31 H31A 169.9 7_666 . ?
C29 C31 H31B 93.8 7_666 . ?
C30 C31 H31B 109.9 . . ?
C28 C31 H31B 80.4 7_666 . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 18.5 7_666 . ?
C30 C31 H31C 108.9 . . ?
C28 C31 H31C 64.1 7_666 . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C28 65.5(2) . 7_666 ?
N4 C32 C30 65.9(2) . 7_666 ?
C28 C32 C30 113.4(4) 7_666 7_666 ?
N4 C32 C33 108.8(4) . . ?
C28 C32 C33 121.8(5) 7_666 . ?
C30 C32 C33 115.2(5) 7_666 . ?
N4 C32 H32A 110.0 . . ?
C28 C32 H32A 127.1 7_666 . ?
C30 C32 H32A 45.3 7_666 . ?
C33 C32 H32A 109.8 . . ?
N4 C32 H32B 110.3 . . ?
C28 C32 H32B 45.0 7_666 . ?
C30 C32 H32B 133.7 7_666 . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.3 . . ?
C27 C33 C32 161.6(17) 7_666 . ?
C27 C33 H33A 83.4 7_666 . ?
C32 C33 H33A 109.6 . . ?
C27 C33 H33B 52.5 7_666 . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 109.5 . . ?
C27 C33 H33C 76.9 7_666 . ?
C32 C33 H33C 109.2 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
N2 Cu1 O6 Cu1 -55.6(2) . . . 2_656 ?
N1 Cu1 O6 Cu1 -154.83(4) . . . 2_656 ?
N3 Cu1 O6 Cu1 34.17(4) . . . 2_656 ?
O6 Cu1 N1 C1 153.95(11) . . . . ?
N2 Cu1 N1 C1 -12.10(12) . . . . ?
N3 Cu1 N1 C1 -48.9(2) . . . . ?
O6 Cu1 N1 C24 -27.75(14) . . . . ?
N2 Cu1 N1 C24 166.20(14) . . . . ?
N3 Cu1 N1 C24 129.44(15) . . . . ?
O6 Cu1 N2 C6 87.2(3) . . . . ?
N1 Cu1 N2 C6 -171.02(14) . . . . ?
N3 Cu1 N2 C6 -4.99(13) . . . . ?
O6 Cu1 N2 C2 -91.1(3) . . . . ?
N1 Cu1 N2 C2 10.68(13) . . . . ?
N3 Cu1 N2 C2 176.71(14) . . . . ?
O6 Cu1 N3 C7 -161.16(11) . . . . ?
N2 Cu1 N3 C7 4.69(12) . . . . ?
N1 Cu1 N3 C7 41.5(2) . . . . ?
O6 Cu1 N3 C8 15.74(13) . . . . ?
N2 Cu1 N3 C8 -178.40(14) . . . . ?
N1 Cu1 N3 C8 -141.60(14) . . . . ?
C24 N1 C1 O1 7.7(3) . . . . ?
Cu1 N1 C1 O1 -173.85(16) . . . . ?
C24 N1 C1 C2 -167.18(14) . . . . ?
Cu1 N1 C1 C2 11.23(18) . . . . ?
C6 N2 C2 C3 0.0(3) . . . . ?
Cu1 N2 C2 C3 178.18(14) . . . . ?
C6 N2 C2 C1 174.33(15) . . . . ?
Cu1 N2 C2 C1 -7.45(19) . . . . ?
O1 C1 C2 N2 -178.51(16) . . . . ?
N1 C1 C2 N2 -2.9(2) . . . . ?
O1 C1 C2 C3 -4.5(3) . . . . ?
N1 C1 C2 C3 171.03(17) . . . . ?
N2 C2 C3 C4 -0.2(3) . . . . ?
C1 C2 C3 C4 -173.84(17) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 -0.1(3) . . . . ?
C2 N2 C6 C5 0.3(3) . . . . ?
Cu1 N2 C6 C5 -177.95(13) . . . . ?
C2 N2 C6 C7 -177.44(15) . . . . ?
Cu1 N2 C6 C7 4.36(19) . . . . ?
C4 C5 C6 N2 -0.2(3) . . . . ?
C4 C5 C6 C7 177.18(17) . . . . ?
C8 N3 C7 O2 2.9(3) . . . . ?
Cu1 N3 C7 O2 179.98(15) . . . . ?
C8 N3 C7 C6 179.24(14) . . . . ?
Cu1 N3 C7 C6 -3.65(17) . . . . ?
N2 C6 C7 O2 176.57(15) . . . . ?
C5 C6 C7 O2 -0.9(3) . . . . ?
N2 C6 C7 N3 -0.2(2) . . . . ?
C5 C6 C7 N3 -177.74(17) . . . . ?
C7 N3 C8 C13 -145.19(16) . . . . ?
Cu1 N3 C8 C13 38.0(2) . . . . ?
C7 N3 C8 C9 36.9(2) . . . . ?
Cu1 N3 C8 C9 -139.92(14) . . . . ?
C13 C8 C9 C10 0.4(3) . . . . ?
N3 C8 C9 C10 178.29(16) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 0.2(3) . . . . ?
C10 C11 C12 C13 0.0(3) . . . . ?
C10 C11 C12 C14 178.94(17) . . . . ?
C9 C8 C13 C12 -0.2(2) . . . . ?
N3 C8 C13 C12 -178.25(15) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C14 C12 C13 C8 -178.93(16) . . . . ?
C15 O3 C14 C12 -70.7(2) . . . . ?
C11 C12 C14 O3 -76.4(2) . . . . ?
C13 C12 C14 O3 102.56(19) . . . . ?
C14 O3 C15 C16 -92.91(19) . . . . ?
C17 O4 C16 C15 173.61(16) . . . . ?
O3 C15 C16 O4 67.5(2) . . . . ?
C16 O4 C17 C18 176.46(16) . . . . ?
C19 O5 C18 C17 175.43(16) . . . . ?
O4 C17 C18 O5 69.3(2) . . . . ?
C18 O5 C19 C20 174.68(15) . . . . ?
O5 C19 C20 C25 -31.1(2) . . . . ?
O5 C19 C20 C21 150.91(16) . . . . ?
C25 C20 C21 C22 -2.9(3) . . . . ?
C19 C20 C21 C22 175.13(17) . . . . ?
C20 C21 C22 C23 1.9(3) . . . . ?
C21 C22 C23 C24 1.4(3) . . . . ?
C22 C23 C24 C25 -3.6(2) . . . . ?
C22 C23 C24 N1 173.26(16) . . . . ?
C1 N1 C24 C23 -29.7(2) . . . . ?
Cu1 N1 C24 C23 152.12(13) . . . . ?
C1 N1 C24 C25 147.22(16) . . . . ?
Cu1 N1 C24 C25 -31.0(2) . . . . ?
C21 C20 C25 C24 0.6(3) . . . . ?
C19 C20 C25 C24 -177.35(16) . . . . ?
C23 C24 C25 C20 2.6(2) . . . . ?
N1 C24 C25 C20 -174.47(15) . . . . ?
C32 N4 C28 C32 180.000(1) . . . 7_666 ?
C28 N4 C28 C32 -152(100) 7_666 . . 7_666 ?
C30 N4 C28 C32 -41.0(3) . . . 7_666 ?
C30 N4 C28 C32 139.0(3) 7_666 . . 7_666 ?
C26 N4 C28 C32 64.0(3) . . . 7_666 ?
C26 N4 C28 C32 -116.0(3) 7_666 . . 7_666 ?
C32 N4 C28 C29 -140.4(5) 7_666 . . . ?
C32 N4 C28 C29 39.6(5) . . . . ?
C28 N4 C28 C29 68(100) 7_666 . . . ?
C30 N4 C28 C29 178.6(5) . . . . ?
C30 N4 C28 C29 -1.4(5) 7_666 . . . ?
C26 N4 C28 C29 -76.5(5) . . . . ?
C26 N4 C28 C29 103.5(5) 7_666 . . . ?
C32 N4 C28 C31 -148.0(5) 7_666 . . 7_666 ?
C32 N4 C28 C31 32.0(5) . . . 7_666 ?
C28 N4 C28 C31 60(100) 7_666 . . 7_666 ?
C30 N4 C28 C31 171.0(4) . . . 7_666 ?
C30 N4 C28 C31 -9.0(4) 7_666 . . 7_666 ?
C26 N4 C28 C31 -84.1(4) . . . 7_666 ?
C26 N4 C28 C31 95.9(4) 7_666 . . 7_666 ?
C32 N4 C28 C30 -139.0(3) 7_666 . . 7_666 ?
C32 N4 C28 C30 41.0(3) . . . 7_666 ?
C28 N4 C28 C30 69(100) 7_666 . . 7_666 ?
C30 N4 C28 C30 180.000(2) . . . 7_666 ?
C26 N4 C28 C30 -75.0(2) . . . 7_666 ?
C26 N4 C28 C30 105.0(2) 7_666 . . 7_666 ?
C32 C28 C29 C31 -93(3) 7_666 . . 7_666 ?
N4 C28 C29 C31 -33(3) . . . 7_666 ?
C30 C28 C29 C31 -34(2) 7_666 . . 7_666 ?
C32 C28 C29 C30 -59.4(8) 7_666 . . 7_666 ?
N4 C28 C29 C30 1.3(4) . . . 7_666 ?
C31 C28 C29 C30 34(2) 7_666 . . 7_666 ?
C32 N4 C30 C32 180.0 . . . 7_666 ?
C28 N4 C30 C32 -139.0(3) 7_666 . . 7_666 ?
C28 N4 C30 C32 41.0(3) . . . 7_666 ?
C30 N4 C30 C32 148(100) 7_666 . . 7_666 ?
C26 N4 C30 C32 -63.4(3) . . . 7_666 ?
C26 N4 C30 C32 116.6(3) 7_666 . . 7_666 ?
C32 N4 C30 C31 127.3(6) 7_666 . . . ?
C32 N4 C30 C31 -52.7(6) . . . . ?
C28 N4 C30 C31 -11.7(5) 7_666 . . . ?
C28 N4 C30 C31 168.3(5) . . . . ?
C30 N4 C30 C31 -85(100) 7_666 . . . ?
C26 N4 C30 C31 63.9(5) . . . . ?
C26 N4 C30 C31 -116.1(5) 7_666 . . . ?
C32 N4 C30 C29 137.8(5) 7_666 . . 7_666 ?
C32 N4 C30 C29 -42.2(5) . . . 7_666 ?
C28 N4 C30 C29 -1.2(4) 7_666 . . 7_666 ?
C28 N4 C30 C29 178.8(4) . . . 7_666 ?
C30 N4 C30 C29 -74(100) 7_666 . . 7_666 ?
C26 N4 C30 C29 74.4(4) . . . 7_666 ?
C26 N4 C30 C29 -105.6(4) 7_666 . . 7_666 ?
C32 N4 C30 C28 139.0(3) 7_666 . . 7_666 ?
C32 N4 C30 C28 -41.0(3) . . . 7_666 ?
C28 N4 C30 C28 180.000(2) . . . 7_666 ?
C30 N4 C30 C28 -73(100) 7_666 . . 7_666 ?
C26 N4 C30 C28 75.6(2) . . . 7_666 ?
C26 N4 C30 C28 -104.4(2) 7_666 . . 7_666 ?
C32 N4 C30 C26 -116.6(3) 7_666 . . 7_666 ?
C32 N4 C30 C26 63.4(3) . . . 7_666 ?
C28 N4 C30 C26 104.4(2) 7_666 . . 7_666 ?
C28 N4 C30 C26 -75.6(2) . . . 7_666 ?
C30 N4 C30 C26 32(100) 7_666 . . 7_666 ?
C26 N4 C30 C26 180.000(2) . . . 7_666 ?
C33 C27 C26 N4 20.8(18) 7_666 . . . ?
C33 C27 C26 C30 -38(2) 7_666 . . 7_666 ?
C32 N4 C26 C27 -12.1(5) 7_666 . . . ?
C32 N4 C26 C27 167.9(5) . . . . ?
C28 N4 C26 C27 113.7(5) 7_666 . . . ?
C28 N4 C26 C27 -66.3(5) . . . . ?
C30 N4 C26 C27 41.8(5) . . . . ?
C30 N4 C26 C27 -138.2(5) 7_666 . . . ?
C26 N4 C26 C27 -161(100) 7_666 . . . ?
C32 N4 C26 C30 126.1(3) 7_666 . . 7_666 ?
C32 N4 C26 C30 -53.9(3) . . . 7_666 ?
C28 N4 C26 C30 -108.0(2) 7_666 . . 7_666 ?
C28 N4 C26 C30 72.0(2) . . . 7_666 ?
C30 N4 C26 C30 180.000(2) . . . 7_666 ?
C26 N4 C26 C30 -23(100) 7_666 . . 7_666 ?
C32 C30 C31 C29 104(2) 7_666 . . 7_666 ?
N4 C30 C31 C29 41(3) . . . 7_666 ?
C28 C30 C31 C29 31(2) 7_666 . . 7_666 ?
C26 C30 C31 C29 -21(3) 7_666 . . 7_666 ?
C32 C30 C31 C28 73.7(6) 7_666 . . 7_666 ?
N4 C30 C31 C28 10.3(5) . . . 7_666 ?
C29 C30 C31 C28 -31(2) 7_666 . . 7_666 ?
C26 C30 C31 C28 -51.6(5) 7_666 . . 7_666 ?
C32 N4 C32 C28 -154(100) 7_666 . . 7_666 ?
C28 N4 C32 C28 180.000(1) . . . 7_666 ?
C30 N4 C32 C28 47.0(3) . . . 7_666 ?
C30 N4 C32 C28 -133.0(3) 7_666 . . 7_666 ?
C26 N4 C32 C28 -67.0(3) . . . 7_666 ?
C26 N4 C32 C28 113.0(3) 7_666 . . 7_666 ?
C32 N4 C32 C30 -21(100) 7_666 . . 7_666 ?
C28 N4 C32 C30 133.0(3) 7_666 . . 7_666 ?
C28 N4 C32 C30 -47.0(3) . . . 7_666 ?
C30 N4 C32 C30 180.0 . . . 7_666 ?
C26 N4 C32 C30 66.0(3) . . . 7_666 ?
C26 N4 C32 C30 -114.0(3) 7_666 . . 7_666 ?
C32 N4 C32 C33 88(100) 7_666 . . . ?
C28 N4 C32 C33 -117.1(5) 7_666 . . . ?
C28 N4 C32 C33 62.9(5) . . . . ?
C30 N4 C32 C33 -70.2(5) . . . . ?
C30 N4 C32 C33 109.8(5) 7_666 . . . ?
C26 N4 C32 C33 175.9(4) . . . . ?
C26 N4 C32 C33 -4.1(4) 7_666 . . . ?
N4 C32 C33 C27 -47(5) . . . 7_666 ?
C28 C32 C33 C27 -119(5) 7_666 . . 7_666 ?
C30 C32 C33 C27 25(5) 7_666 . . 7_666 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.053
####################################################################### 
# 
# 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_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1590000'
_audit_update_record             
;
2018-12-11 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(NNN-Et-Pincer)-CN](Et4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H49 Cu N5 O2, C8 H20 N'
_chemical_formula_sum            'C36 H49 Cu N5 O2'
_chemical_formula_weight         647.34

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'


loop_
_symmetry_equiv_pos_as_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                   15.7451(18)
_cell_length_b                   10.6651(10)
_cell_length_c                   20.5900(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3457.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3297
_cell_measurement_theta_min      4.2800
_cell_measurement_theta_max      70.8730

_exptl_crystal_description       needle
_exptl_crystal_colour            purple-brown
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.9654
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12242
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.29
_diffrn_reflns_theta_max         70.00
_reflns_number_total             4720
_reflns_number_gt                3656
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT341_Complex4            
;
PROBLEM:  Low Bond Precision on  C-C Bonds ...............    0.01357 Ang. 
RESPONSE: This problem is derived from the X-ray data collected from a low 
  quality needle crystal of complex. No constraint of bond length and bond 
          angle was applied in the solution of crystal structure, since the
          defined structural model looked reasonable in the view of chemistry.
          All the hydrogen atoms were added geometrically. Same explaination
          would be used for the next two C-Alerts (PLAR 360 & 369). 
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1345P)²+3.2072P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_number_reflns         4720
_refine_ls_number_parameters     397
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2378
_refine_ls_wR_factor_gt          0.2226
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.34994(6) 0.76893(9) 0.50309(6) 0.0431(3) Uani 1 1 d . . .
O1 O 0.2845(4) 0.4908(5) 0.3747(3) 0.0521(14) Uani 1 1 d . . .
O2 O 0.4317(4) 0.6603(6) 0.6836(3) 0.0568(15) Uani 1 1 d . . .
N1 N 0.3044(4) 0.6872(6) 0.4206(3) 0.0403(13) Uani 1 1 d . . .
N2 N 0.3627(4) 0.5921(6) 0.5252(3) 0.0393(14) Uani 1 1 d . . .
N3 N 0.3914(4) 0.7830(7) 0.5952(3) 0.0447(15) Uani 1 1 d . . .
N4 N 0.3625(8) 1.0509(12) 0.4671(6) 0.096(3) Uani 1 1 d U . .
N5 N 0.5876(5) 0.2237(7) 0.3694(4) 0.0566(19) Uani 1 1 d . . .
C1 C 0.3071(5) 0.5622(7) 0.4191(4) 0.0400(16) Uani 1 1 d . . .
C2 C 0.3438(5) 0.5067(7) 0.4800(4) 0.0423(17) Uani 1 1 d . . .
C3 C 0.3554(6) 0.3797(7) 0.4941(5) 0.0493(19) Uani 1 1 d . . .
H3A H 0.3421 0.3172 0.4628 0.059 Uiso 1 1 calc R . .
C4 C 0.3865(6) 0.3471(8) 0.5542(5) 0.056(2) Uani 1 1 d . . .
H4A H 0.3939 0.2611 0.5649 0.068 Uiso 1 1 calc R . .
C5 C 0.4069(6) 0.4383(9) 0.5992(5) 0.057(2) Uani 1 1 d . . .
H5A H 0.4300 0.4163 0.6403 0.068 Uiso 1 1 calc R . .
C6 C 0.3928(5) 0.5636(8) 0.5830(4) 0.0458(19) Uani 1 1 d . . .
C7 C 0.4095(5) 0.6776(8) 0.6265(4) 0.0441(17) Uani 1 1 d . . .
C8 C 0.4041(6) 0.8987(8) 0.6302(4) 0.0485(19) Uani 1 1 d . . .
C9 C 0.4827(5) 0.9571(9) 0.6295(5) 0.056(2) Uani 1 1 d . . .
C10 C 0.4908(6) 1.0717(9) 0.6578(5) 0.060(2) Uani 1 1 d . . .
H10A H 0.5440 1.1135 0.6555 0.073 Uiso 1 1 calc R . .
C11 C 0.4236(6) 1.1299(8) 0.6903(4) 0.052(2) Uani 1 1 d . . .
H11A H 0.4313 1.2087 0.7111 0.063 Uiso 1 1 calc R . .
C12 C 0.3473(6) 1.0720(8) 0.6916(5) 0.059(2) Uani 1 1 d . . .
H12A H 0.3006 1.1106 0.7129 0.070 Uiso 1 1 calc R . .
C13 C 0.3366(5) 0.9547(8) 0.6613(5) 0.057(2) Uani 1 1 d . . .
C14 C 0.2500(6) 0.8934(11) 0.6657(8) 0.090(5) Uani 1 1 d . . .
H14A H 0.2564 0.8020 0.6592 0.108 Uiso 1 1 calc R . .
H14B H 0.2268 0.9069 0.7099 0.108 Uiso 1 1 calc R . .
C15 C 0.1912(8) 0.9403(19) 0.6197(9) 0.118(6) Uani 1 1 d . . .
H15A H 0.1366 0.8974 0.6250 0.178 Uiso 1 1 calc R . .
H15B H 0.2129 0.9254 0.5757 0.178 Uiso 1 1 calc R . .
H15C H 0.1834 1.0305 0.6264 0.178 Uiso 1 1 calc R . .
C16 C 0.5548(6) 0.8962(12) 0.5918(7) 0.083(4) Uani 1 1 d . . .
H16A H 0.5578 0.8070 0.6048 0.100 Uiso 1 1 calc R . .
H16B H 0.5398 0.8984 0.5451 0.100 Uiso 1 1 calc R . .
C17 C 0.6407(7) 0.9515(13) 0.5994(8) 0.091(4) Uani 1 1 d . . .
H17A H 0.6813 0.9047 0.5727 0.136 Uiso 1 1 calc R . .
H17B H 0.6579 0.9471 0.6450 0.136 Uiso 1 1 calc R . .
H17C H 0.6397 1.0393 0.5854 0.136 Uiso 1 1 calc R . .
C18 C 0.2654(5) 0.7516(7) 0.3691(4) 0.0404(16) Uani 1 1 d . . .
C19 C 0.3095(5) 0.7756(7) 0.3113(4) 0.0445(17) Uani 1 1 d . . .
C20 C 0.2700(6) 0.8434(8) 0.2623(4) 0.051(2) Uani 1 1 d . . .
H20A H 0.3002 0.8622 0.2236 0.062 Uiso 1 1 calc R . .
C21 C 0.1866(6) 0.8842(7) 0.2695(4) 0.0468(18) Uani 1 1 d . . .
H21A H 0.1594 0.9300 0.2358 0.056 Uiso 1 1 calc R . .
C22 C 0.1433(5) 0.8565(7) 0.3273(4) 0.0436(17) Uani 1 1 d . . .
H22A H 0.0859 0.8824 0.3320 0.052 Uiso 1 1 calc R . .
C23 C 0.1816(5) 0.7931(7) 0.3772(4) 0.0441(17) Uani 1 1 d . . .
C24 C 0.1401(7) 0.7699(10) 0.4426(6) 0.063(3) Uani 1 1 d . . .
H24A H 0.1322 0.6784 0.4480 0.076 Uiso 1 1 calc R . .
H24B H 0.1796 0.7983 0.4770 0.076 Uiso 1 1 calc R . .
C25 C 0.0559(7) 0.8331(10) 0.4531(5) 0.067(3) Uani 1 1 d . . .
H25A H 0.0345 0.8125 0.4965 0.100 Uiso 1 1 calc R . .
H25B H 0.0153 0.8038 0.4203 0.100 Uiso 1 1 calc R . .
H25C H 0.0629 0.9241 0.4493 0.100 Uiso 1 1 calc R . .
C26 C 0.3990(5) 0.7287(10) 0.2999(5) 0.057(2) Uani 1 1 d . . .
H26A H 0.4346 0.7996 0.2850 0.069 Uiso 1 1 calc R . .
H26B H 0.4226 0.6985 0.3416 0.069 Uiso 1 1 calc R . .
C27 C 0.4045(6) 0.6248(10) 0.2508(6) 0.065(3) Uani 1 1 d . . .
H27A H 0.4638 0.5984 0.2461 0.097 Uiso 1 1 calc R . .
H27B H 0.3831 0.6547 0.2089 0.097 Uiso 1 1 calc R . .
H27C H 0.3701 0.5536 0.2655 0.097 Uiso 1 1 calc R . .
C28 C 0.3507(7) 0.9479(10) 0.4786(5) 0.066(3) Uani 1 1 d U . .
C29 C 0.4965(8) 0.2683(11) 0.3757(5) 0.069(3) Uani 1 1 d . . .
H29A H 0.4647 0.2062 0.4019 0.082 Uiso 1 1 calc R . .
H29B H 0.4964 0.3483 0.4001 0.082 Uiso 1 1 calc R . .
C30 C 0.4496(9) 0.2882(15) 0.3130(7) 0.097(5) Uani 1 1 d . . .
H30A H 0.3918 0.3172 0.3223 0.146 Uiso 1 1 calc R . .
H30B H 0.4472 0.2091 0.2889 0.146 Uiso 1 1 calc R . .
H30C H 0.4793 0.3514 0.2870 0.146 Uiso 1 1 calc R . .
C31 C 0.6380(7) 0.3260(9) 0.3388(5) 0.060(2) Uani 1 1 d . . .
H31A H 0.6265 0.4048 0.3627 0.072 Uiso 1 1 calc R . .
H31B H 0.6175 0.3375 0.2938 0.072 Uiso 1 1 calc R . .
C32 C 0.7342(7) 0.3058(9) 0.3368(6) 0.071(3) Uani 1 1 d . . .
H32A H 0.7613 0.3777 0.3157 0.106 Uiso 1 1 calc R . .
H32B H 0.7469 0.2293 0.3123 0.106 Uiso 1 1 calc R . .
H32C H 0.7560 0.2974 0.3812 0.106 Uiso 1 1 calc R . .
C33 C 0.5930(7) 0.1083(9) 0.3271(5) 0.066(3) Uani 1 1 d . . .
H33A H 0.6524 0.0780 0.3270 0.079 Uiso 1 1 calc R . .
H33B H 0.5781 0.1318 0.2821 0.079 Uiso 1 1 calc R . .
C34 C 0.5354(7) 0.0013(11) 0.3485(7) 0.087(4) Uani 1 1 d . . .
H34A H 0.5420 -0.0696 0.3186 0.131 Uiso 1 1 calc R . .
H34B H 0.4762 0.0296 0.3481 0.131 Uiso 1 1 calc R . .
H34C H 0.5509 -0.0251 0.3925 0.131 Uiso 1 1 calc R . .
C35 C 0.6213(8) 0.1916(9) 0.4358(5) 0.067(3) Uani 1 1 d . . .
H35A H 0.6776 0.1515 0.4304 0.081 Uiso 1 1 calc R . .
H35B H 0.5830 0.1287 0.4555 0.081 Uiso 1 1 calc R . .
C36 C 0.6309(10) 0.3003(10) 0.4834(5) 0.080(4) Uani 1 1 d . . .
H36A H 0.6531 0.2688 0.5248 0.120 Uiso 1 1 calc R . .
H36B H 0.5754 0.3395 0.4906 0.120 Uiso 1 1 calc R . .
H36C H 0.6704 0.3623 0.4654 0.120 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.950(6) . ?
Cu1 C28 1.975(10) . ?
Cu1 N3 2.012(7) . ?
Cu1 N1 2.039(7) . ?
O1 C1 1.243(10) . ?
O2 C7 1.240(11) . ?
N1 C1 1.334(10) . ?
N1 C18 1.406(10) . ?
N2 C6 1.317(11) . ?
N2 C2 1.337(10) . ?
N3 C7 1.326(11) . ?
N3 C8 1.442(11) . ?
N4 C28 1.138(15) . ?
N5 C31 1.489(13) . ?
N5 C35 1.505(13) . ?
N5 C33 1.510(11) . ?
N5 C29 1.518(13) . ?
C1 C2 1.501(11) . ?
C2 C3 1.397(11) . ?
C3 C4 1.377(14) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(14) . ?
C4 H4A 0.9500 . ?
C5 C6 1.394(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.533(12) . ?
C8 C13 1.377(12) . ?
C8 C9 1.385(13) . ?
C9 C10 1.359(13) . ?
C9 C16 1.522(13) . ?
C10 C11 1.398(13) . ?
C10 H10A 0.9500 . ?
C11 C12 1.351(14) . ?
C11 H11A 0.9500 . ?
C12 C13 1.408(14) . ?
C12 H12A 0.9500 . ?
C13 C14 1.516(14) . ?
C14 C15 1.42(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.484(15) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.401(11) . ?
C18 C23 1.403(12) . ?
C19 C20 1.387(12) . ?
C19 C26 1.513(13) . ?
C20 C21 1.392(13) . ?
C20 H20A 0.9500 . ?
C21 C22 1.403(12) . ?
C21 H21A 0.9500 . ?
C22 C23 1.370(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.517(13) . ?
C24 C25 1.503(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.501(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.502(17) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.531(15) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.522(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.525(14) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 C28 173.6(4) . . ?
N2 Cu1 N3 79.5(3) . . ?
C28 Cu1 N3 99.6(4) . . ?
N2 Cu1 N1 79.5(3) . . ?
C28 Cu1 N1 101.7(4) . . ?
N3 Cu1 N1 158.6(3) . . ?
C1 N1 C18 119.0(7) . . ?
C1 N1 Cu1 115.8(5) . . ?
C18 N1 Cu1 125.0(5) . . ?
C6 N2 C2 123.5(7) . . ?
C6 N2 Cu1 118.2(6) . . ?
C2 N2 Cu1 118.3(5) . . ?
C7 N3 C8 116.9(7) . . ?
C7 N3 Cu1 117.7(6) . . ?
C8 N3 Cu1 125.4(6) . . ?
C31 N5 C35 111.3(8) . . ?
C31 N5 C33 108.9(8) . . ?
C35 N5 C33 108.6(7) . . ?
C31 N5 C29 108.1(7) . . ?
C35 N5 C29 109.1(8) . . ?
C33 N5 C29 111.0(8) . . ?
O1 C1 N1 128.3(7) . . ?
O1 C1 C2 118.9(7) . . ?
N1 C1 C2 112.7(7) . . ?
N2 C2 C3 119.2(8) . . ?
N2 C2 C1 113.5(6) . . ?
C3 C2 C1 127.3(8) . . ?
C4 C3 C2 118.5(8) . . ?
C4 C3 H3A 120.7 . . ?
C2 C3 H3A 120.7 . . ?
C3 C4 C5 120.6(8) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C4 C5 C6 118.5(9) . . ?
C4 C5 H5A 120.8 . . ?
C6 C5 H5A 120.8 . . ?
N2 C6 C5 119.7(8) . . ?
N2 C6 C7 113.9(7) . . ?
C5 C6 C7 126.4(8) . . ?
O2 C7 N3 130.3(8) . . ?
O2 C7 C6 118.9(8) . . ?
N3 C7 C6 110.6(7) . . ?
C13 C8 C9 119.8(8) . . ?
C13 C8 N3 119.8(8) . . ?
C9 C8 N3 120.3(7) . . ?
C10 C9 C8 119.0(8) . . ?
C10 C9 C16 122.1(9) . . ?
C8 C9 C16 118.6(8) . . ?
C9 C10 C11 122.2(9) . . ?
C9 C10 H10A 118.9 . . ?
C11 C10 H10A 118.9 . . ?
C12 C11 C10 118.6(9) . . ?
C12 C11 H11A 120.7 . . ?
C10 C11 H11A 120.7 . . ?
C11 C12 C13 120.2(9) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 120.0(9) . . ?
C8 C13 C14 122.4(9) . . ?
C12 C13 C14 117.6(8) . . ?
C15 C14 C13 113.4(14) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
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 . . ?
C17 C16 C9 117.2(9) . . ?
C17 C16 H16A 108.0 . . ?
C9 C16 H16A 108.0 . . ?
C17 C16 H16B 108.0 . . ?
C9 C16 H16B 108.0 . . ?
H16A C16 H16B 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 120.6(8) . . ?
C19 C18 N1 121.0(7) . . ?
C23 C18 N1 118.4(7) . . ?
C20 C19 C18 119.3(8) . . ?
C20 C19 C26 118.5(8) . . ?
C18 C19 C26 122.1(8) . . ?
C19 C20 C21 120.7(8) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C20 C21 C22 118.8(7) . . ?
C20 C21 H21A 120.6 . . ?
C22 C21 H21A 120.6 . . ?
C23 C22 C21 121.8(8) . . ?
C23 C22 H22A 119.1 . . ?
C21 C22 H22A 119.1 . . ?
C22 C23 C18 118.7(8) . . ?
C22 C23 C24 123.8(8) . . ?
C18 C23 C24 117.4(7) . . ?
C25 C24 C23 115.7(8) . . ?
C25 C24 H24A 108.4 . . ?
C23 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C23 C24 H24B 108.4 . . ?
H24A C24 H24B 107.4 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C19 113.7(7) . . ?
C27 C26 H26A 108.8 . . ?
C19 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C19 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N4 C28 Cu1 170.6(11) . . ?
C30 C29 N5 115.8(9) . . ?
C30 C29 H29A 108.3 . . ?
N5 C29 H29A 108.3 . . ?
C30 C29 H29B 108.3 . . ?
N5 C29 H29B 108.3 . . ?
H29A C29 H29B 107.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 C32 115.8(8) . . ?
N5 C31 H31A 108.3 . . ?
C32 C31 H31A 108.3 . . ?
N5 C31 H31B 108.3 . . ?
C32 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N5 C33 C34 114.3(9) . . ?
N5 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N5 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C35 C36 116.5(8) . . ?
N5 C35 H35A 108.2 . . ?
C36 C35 H35A 108.2 . . ?
N5 C35 H35B 108.2 . . ?
C36 C35 H35B 108.2 . . ?
H35A C35 H35B 107.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Cu1 N1 C1 -2.1(5) . . . . ?
C28 Cu1 N1 C1 171.5(6) . . . . ?
N3 Cu1 N1 C1 -13.1(11) . . . . ?
N2 Cu1 N1 C18 172.6(6) . . . . ?
C28 Cu1 N1 C18 -13.8(7) . . . . ?
N3 Cu1 N1 C18 161.6(7) . . . . ?
C28 Cu1 N2 C6 80(4) . . . . ?
N3 Cu1 N2 C6 -2.6(5) . . . . ?
N1 Cu1 N2 C6 -178.6(6) . . . . ?
C28 Cu1 N2 C2 -97(4) . . . . ?
N3 Cu1 N2 C2 -179.9(6) . . . . ?
N1 Cu1 N2 C2 4.2(5) . . . . ?
N2 Cu1 N3 C7 1.7(6) . . . . ?
C28 Cu1 N3 C7 -171.9(6) . . . . ?
N1 Cu1 N3 C7 12.6(11) . . . . ?
N2 Cu1 N3 C8 -179.1(7) . . . . ?
C28 Cu1 N3 C8 7.3(7) . . . . ?
N1 Cu1 N3 C8 -168.1(7) . . . . ?
C18 N1 C1 O1 6.0(12) . . . . ?
Cu1 N1 C1 O1 -178.9(7) . . . . ?
C18 N1 C1 C2 -175.0(6) . . . . ?
Cu1 N1 C1 C2 0.0(8) . . . . ?
C6 N2 C2 C3 0.6(11) . . . . ?
Cu1 N2 C2 C3 177.7(6) . . . . ?
C6 N2 C2 C1 177.6(7) . . . . ?
Cu1 N2 C2 C1 -5.3(8) . . . . ?
O1 C1 C2 N2 -177.6(7) . . . . ?
N1 C1 C2 N2 3.3(9) . . . . ?
O1 C1 C2 C3 -0.9(13) . . . . ?
N1 C1 C2 C3 180.0(8) . . . . ?
N2 C2 C3 C4 -0.3(12) . . . . ?
C1 C2 C3 C4 -176.8(8) . . . . ?
C2 C3 C4 C5 -1.0(14) . . . . ?
C3 C4 C5 C6 1.9(14) . . . . ?
C2 N2 C6 C5 0.4(11) . . . . ?
Cu1 N2 C6 C5 -176.7(6) . . . . ?
C2 N2 C6 C7 -179.9(6) . . . . ?
Cu1 N2 C6 C7 3.0(8) . . . . ?
C4 C5 C6 N2 -1.6(12) . . . . ?
C4 C5 C6 C7 178.6(8) . . . . ?
C8 N3 C7 O2 4.7(13) . . . . ?
Cu1 N3 C7 O2 -176.0(7) . . . . ?
C8 N3 C7 C6 -179.9(7) . . . . ?
Cu1 N3 C7 C6 -0.6(8) . . . . ?
N2 C6 C7 O2 174.5(7) . . . . ?
C5 C6 C7 O2 -5.8(12) . . . . ?
N2 C6 C7 N3 -1.5(9) . . . . ?
C5 C6 C7 N3 178.2(8) . . . . ?
C7 N3 C8 C13 -96.1(10) . . . . ?
Cu1 N3 C8 C13 84.7(10) . . . . ?
C7 N3 C8 C9 87.4(10) . . . . ?
Cu1 N3 C8 C9 -91.8(9) . . . . ?
C13 C8 C9 C10 -2.5(15) . . . . ?
N3 C8 C9 C10 174.0(9) . . . . ?
C13 C8 C9 C16 -176.9(10) . . . . ?
N3 C8 C9 C16 -0.4(14) . . . . ?
C8 C9 C10 C11 3.1(16) . . . . ?
C16 C9 C10 C11 177.4(11) . . . . ?
C9 C10 C11 C12 -2.3(15) . . . . ?
C10 C11 C12 C13 0.8(15) . . . . ?
C9 C8 C13 C12 1.0(15) . . . . ?
N3 C8 C13 C12 -175.5(9) . . . . ?
C9 C8 C13 C14 -177.9(11) . . . . ?
N3 C8 C13 C14 5.6(15) . . . . ?
C11 C12 C13 C8 -0.2(15) . . . . ?
C11 C12 C13 C14 178.7(11) . . . . ?
C8 C13 C14 C15 -99.8(12) . . . . ?
C12 C13 C14 C15 81.2(14) . . . . ?
C10 C9 C16 C17 13.8(19) . . . . ?
C8 C9 C16 C17 -171.9(12) . . . . ?
C1 N1 C18 C19 -82.3(9) . . . . ?
Cu1 N1 C18 C19 103.2(8) . . . . ?
C1 N1 C18 C23 98.7(9) . . . . ?
Cu1 N1 C18 C23 -75.9(8) . . . . ?
C23 C18 C19 C20 1.4(11) . . . . ?
N1 C18 C19 C20 -177.6(7) . . . . ?
C23 C18 C19 C26 -177.9(8) . . . . ?
N1 C18 C19 C26 3.0(11) . . . . ?
C18 C19 C20 C21 -1.9(12) . . . . ?
C26 C19 C20 C21 177.4(7) . . . . ?
C19 C20 C21 C22 0.6(12) . . . . ?
C20 C21 C22 C23 1.5(12) . . . . ?
C21 C22 C23 C18 -2.0(11) . . . . ?
C21 C22 C23 C24 174.9(8) . . . . ?
C19 C18 C23 C22 0.6(11) . . . . ?
N1 C18 C23 C22 179.6(7) . . . . ?
C19 C18 C23 C24 -176.5(8) . . . . ?
N1 C18 C23 C24 2.5(11) . . . . ?
C22 C23 C24 C25 -6.2(14) . . . . ?
C18 C23 C24 C25 170.7(9) . . . . ?
C20 C19 C26 C27 -70.4(11) . . . . ?
C18 C19 C26 C27 108.9(10) . . . . ?
N2 Cu1 C28 N4 -27(10) . . . . ?
N3 Cu1 C28 N4 55(7) . . . . ?
N1 Cu1 C28 N4 -127(7) . . . . ?
C31 N5 C29 C30 66.6(13) . . . . ?
C35 N5 C29 C30 -172.3(11) . . . . ?
C33 N5 C29 C30 -52.7(14) . . . . ?
C35 N5 C31 C32 52.2(11) . . . . ?
C33 N5 C31 C32 -67.5(11) . . . . ?
C29 N5 C31 C32 171.9(9) . . . . ?
C31 N5 C33 C34 -172.8(10) . . . . ?
C35 N5 C33 C34 65.9(12) . . . . ?
C29 N5 C33 C34 -54.1(12) . . . . ?
C31 N5 C35 C36 53.3(13) . . . . ?
C33 N5 C35 C36 173.1(10) . . . . ?
C29 N5 C35 C36 -65.9(13) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.066
_refine_diff_density_min         -1.315
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_Complex11
_database_code_depnum_ccdc_archive 'CCDC 1590007'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(NNN-Me-pincer)-CH2CN](Et4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 Cu N4 O2, C8 H20 N'
_chemical_formula_sum            'C33 H43 Cu N5 O2'
_chemical_formula_weight         605.26

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9439(5)
_cell_length_b                   13.5474(7)
_cell_length_c                   13.6659(7)
_cell_angle_alpha                116.907(5)
_cell_angle_beta                 93.266(4)
_cell_angle_gamma                101.939(4)
_cell_volume                     1582.06(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6614
_cell_measurement_theta_min      3.8050
_cell_measurement_theta_max      73.2770

_exptl_crystal_description       column
_exptl_crystal_colour            brown-red
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             642
_exptl_absorpt_coefficient_mu    1.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_T_max  0.9172
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10468
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         70.00
_reflns_number_total             5945
_reflns_number_gt                5412
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0398P)²+0.7530P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5945
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0338
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0815
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83847(2) 0.085843(17) 0.858309(17) 0.01443(7) Uani 1 1 d . . .
O1 O 1.06883(12) -0.09024(9) 0.63409(9) 0.0233(3) Uani 1 1 d . . .
O2 O 1.05055(12) 0.38906(9) 1.13094(9) 0.0205(2) Uani 1 1 d . . .
N1 N 0.88329(13) -0.04219(10) 0.72491(10) 0.0154(3) Uani 1 1 d . . .
N2 N 1.04032(13) 0.14375(10) 0.88022(10) 0.0139(2) Uani 1 1 d . . .
N3 N 0.87239(13) 0.23117(10) 1.00620(10) 0.0159(3) Uani 1 1 d . . .
N4 N 0.57112(18) 0.15217(16) 0.72666(16) 0.0378(4) Uani 1 1 d . . .
N5 N 0.14314(14) 0.66730(11) 0.38819(10) 0.0173(3) Uani 1 1 d . . .
C1 C 1.01648(16) -0.02624(13) 0.71054(13) 0.0164(3) Uani 1 1 d . . .
C2 C 1.10942(16) 0.08421(12) 0.80335(12) 0.0154(3) Uani 1 1 d . . .
C3 C 1.25175(16) 0.12401(13) 0.81333(13) 0.0180(3) Uani 1 1 d . . .
H3A H 1.3013 0.0823 0.7581 0.022 Uiso 1 1 calc R . .
C4 C 1.32057(17) 0.22725(13) 0.90678(13) 0.0200(3) Uani 1 1 d . . .
H4A H 1.4186 0.2563 0.9163 0.024 Uiso 1 1 calc R . .
C5 C 1.24584(16) 0.28816(13) 0.98638(13) 0.0179(3) Uani 1 1 d . . .
H5A H 1.2917 0.3585 1.0504 0.021 Uiso 1 1 calc R . .
C6 C 1.10333(16) 0.24323(12) 0.96943(12) 0.0147(3) Uani 1 1 d . . .
C7 C 1.00380(16) 0.29593(12) 1.04473(12) 0.0152(3) Uani 1 1 d . . .
C8 C 0.76941(16) 0.27353(12) 1.06997(12) 0.0157(3) Uani 1 1 d . . .
C9 C 0.72847(16) 0.36802(13) 1.07257(12) 0.0173(3) Uani 1 1 d . . .
C10 C 0.62581(17) 0.40596(14) 1.13427(13) 0.0214(3) Uani 1 1 d . . .
H10A H 0.5982 0.4703 1.1376 0.026 Uiso 1 1 calc R . .
C11 C 0.56340(17) 0.35106(15) 1.19083(14) 0.0236(3) Uani 1 1 d . . .
H11A H 0.4935 0.3778 1.2326 0.028 Uiso 1 1 calc R . .
C12 C 0.60305(17) 0.25696(15) 1.18635(14) 0.0231(3) Uani 1 1 d . . .
H12A H 0.5594 0.2194 1.2249 0.028 Uiso 1 1 calc R . .
C13 C 0.70578(17) 0.21691(13) 1.12627(13) 0.0193(3) Uani 1 1 d . . .
C14 C 0.74891(19) 0.11528(15) 1.12366(16) 0.0276(4) Uani 1 1 d . . .
H14A H 0.6934 0.0871 1.1672 0.041 Uiso 1 1 calc R . .
H14B H 0.8481 0.1386 1.1557 0.041 Uiso 1 1 calc R . .
H14C H 0.7333 0.0542 1.0464 0.041 Uiso 1 1 calc R . .
C15 C 0.79215(19) 0.42546(15) 1.00820(14) 0.0243(3) Uani 1 1 d . . .
H15A H 0.7514 0.4890 1.0196 0.036 Uiso 1 1 calc R . .
H15B H 0.7734 0.3698 0.9287 0.036 Uiso 1 1 calc R . .
H15C H 0.8932 0.4550 1.0343 0.036 Uiso 1 1 calc R . .
C16 C 0.79178(15) -0.14881(12) 0.64420(12) 0.0151(3) Uani 1 1 d . . .
C17 C 0.74225(16) -0.16545(13) 0.53823(13) 0.0185(3) Uani 1 1 d . . .
C18 C 0.65930(17) -0.27291(14) 0.45983(13) 0.0223(3) Uani 1 1 d . . .
H18A H 0.6268 -0.2858 0.3872 0.027 Uiso 1 1 calc R . .
C19 C 0.62338(17) -0.36158(14) 0.48624(14) 0.0230(3) Uani 1 1 d . . .
H19A H 0.5675 -0.4347 0.4317 0.028 Uiso 1 1 calc R . .
C20 C 0.66916(17) -0.34296(13) 0.59204(14) 0.0213(3) Uani 1 1 d . . .
H20A H 0.6427 -0.4034 0.6102 0.026 Uiso 1 1 calc R . .
C21 C 0.75367(16) -0.23689(13) 0.67275(13) 0.0176(3) Uani 1 1 d . . .
C22 C 0.80458(19) -0.21747(15) 0.78745(15) 0.0269(4) Uani 1 1 d . . .
H22A H 0.7680 -0.2876 0.7926 0.040 Uiso 1 1 calc R . .
H22B H 0.7721 -0.1547 0.8430 0.040 Uiso 1 1 calc R . .
H22C H 0.9068 -0.1975 0.8015 0.040 Uiso 1 1 calc R . .
C23 C 0.77850(19) -0.06902(15) 0.51013(15) 0.0269(4) Uani 1 1 d . . .
H23A H 0.7356 -0.0957 0.4331 0.040 Uiso 1 1 calc R . .
H23B H 0.8801 -0.0434 0.5182 0.040 Uiso 1 1 calc R . .
H23C H 0.7435 -0.0050 0.5607 0.040 Uiso 1 1 calc R . .
C24 C 0.63014(16) 0.03786(13) 0.82365(14) 0.0208(3) Uani 1 1 d . . .
H24A H 0.5957 -0.0458 0.7739 0.025 Uiso 1 1 calc R . .
H24B H 0.5899 0.0579 0.8927 0.025 Uiso 1 1 calc R . .
C25 C 0.59473(17) 0.09967(15) 0.77000(15) 0.0250(4) Uani 1 1 d . . .
C26 C 0.23721(19) 0.78900(13) 0.45612(14) 0.0239(4) Uani 1 1 d . . .
H26A H 0.2963 0.8064 0.4071 0.029 Uiso 1 1 calc R . .
H26B H 0.1774 0.8430 0.4793 0.029 Uiso 1 1 calc R . .
C27 C 0.33141(19) 0.81148(16) 0.55894(15) 0.0312(4) Uani 1 1 d . . .
H27A H 0.3873 0.8914 0.5964 0.047 Uiso 1 1 calc R . .
H27B H 0.3935 0.7604 0.5373 0.047 Uiso 1 1 calc R . .
H27C H 0.2745 0.7972 0.6097 0.047 Uiso 1 1 calc R . .
C28 C 0.04023(18) 0.64328(14) 0.45756(13) 0.0217(3) Uani 1 1 d . . .
H28A H -0.0045 0.7074 0.4893 0.026 Uiso 1 1 calc R . .
H28B H 0.0925 0.6419 0.5206 0.026 Uiso 1 1 calc R . .
C29 C -0.07343(19) 0.53165(15) 0.39460(15) 0.0274(4) Uani 1 1 d . . .
H29A H -0.1348 0.5230 0.4454 0.041 Uiso 1 1 calc R . .
H29B H -0.0307 0.4672 0.3645 0.041 Uiso 1 1 calc R . .
H29C H -0.1280 0.5328 0.3333 0.041 Uiso 1 1 calc R . .
C30 C 0.22837(18) 0.57949(13) 0.35529(13) 0.0205(3) Uani 1 1 d . . .
H30A H 0.2817 0.5891 0.4238 0.025 Uiso 1 1 calc R . .
H30B H 0.1636 0.5018 0.3181 0.025 Uiso 1 1 calc R . .
C31 C 0.32905(18) 0.58750(14) 0.27889(14) 0.0236(3) Uani 1 1 d . . .
H31A H 0.3796 0.5283 0.2616 0.035 Uiso 1 1 calc R . .
H31B H 0.3956 0.6634 0.3157 0.035 Uiso 1 1 calc R . .
H31C H 0.2772 0.5760 0.2098 0.035 Uiso 1 1 calc R . .
C32 C 0.06845(18) 0.65767(14) 0.28315(13) 0.0216(3) Uani 1 1 d . . .
H32A H 0.0194 0.5762 0.2332 0.026 Uiso 1 1 calc R . .
H32B H 0.1391 0.6814 0.2444 0.026 Uiso 1 1 calc R . .
C33 C -0.0368(2) 0.72887(16) 0.30181(15) 0.0268(4) Uani 1 1 d . . .
H33A H -0.0800 0.7176 0.2300 0.040 Uiso 1 1 calc R . .
H33B H 0.0108 0.8101 0.3493 0.040 Uiso 1 1 calc R . .
H33C H -0.1091 0.7047 0.3382 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9497(13) . ?
Cu1 C24 1.9977(16) . ?
Cu1 C25 2.7250(18) . ?
Cu1 N1 2.0201(12) . ?
Cu1 N3 2.0299(13) . ?
O1 C1 1.2422(19) . ?
O2 C7 1.2432(19) . ?
N1 C1 1.338(2) . ?
N1 C16 1.4251(19) . ?
N2 C2 1.3307(19) . ?
N2 C6 1.3310(19) . ?
N3 C7 1.336(2) . ?
N3 C8 1.4247(19) . ?
N4 C25 1.160(3) . ?
N5 C32 1.5160(19) . ?
N5 C28 1.518(2) . ?
N5 C30 1.5206(19) . ?
N5 C26 1.527(2) . ?
C1 C2 1.509(2) . ?
C2 C3 1.381(2) . ?
C3 C4 1.394(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.396(2) . ?
C4 H4A 0.9500 . ?
C5 C6 1.382(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.514(2) . ?
C8 C13 1.403(2) . ?
C8 C9 1.408(2) . ?
C9 C10 1.393(2) . ?
C9 C15 1.503(2) . ?
C10 C11 1.386(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.511(2) . ?
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 1.403(2) . ?
C16 C21 1.404(2) . ?
C17 C18 1.392(2) . ?
C17 C23 1.503(2) . ?
C18 C19 1.389(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(2) . ?
C20 H20A 0.9500 . ?
C21 C22 1.505(2) . ?
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 1.418(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.513(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.520(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.510(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.522(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 C24 172.11(6) . . ?
N2 Cu1 N1 79.48(5) . . ?
C24 Cu1 N1 100.38(6) . . ?
N2 Cu1 N3 79.32(5) . . ?
C24 Cu1 N3 101.12(6) . . ?
N1 Cu1 N3 158.49(5) . . ?
C1 N1 C16 115.20(12) . . ?
C1 N1 Cu1 116.26(10) . . ?
C16 N1 Cu1 128.53(10) . . ?
C2 N2 C6 122.39(13) . . ?
C2 N2 Cu1 118.70(10) . . ?
C6 N2 Cu1 118.87(10) . . ?
C7 N3 C8 116.93(12) . . ?
C7 N3 Cu1 116.43(10) . . ?
C8 N3 Cu1 126.56(10) . . ?
C32 N5 C28 111.28(13) . . ?
C32 N5 C30 108.67(11) . . ?
C28 N5 C30 108.42(12) . . ?
C32 N5 C26 108.17(12) . . ?
C28 N5 C26 109.37(12) . . ?
C30 N5 C26 110.95(13) . . ?
O1 C1 N1 128.37(14) . . ?
O1 C1 C2 119.19(14) . . ?
N1 C1 C2 112.44(13) . . ?
N2 C2 C3 120.73(14) . . ?
N2 C2 C1 112.94(13) . . ?
C3 C2 C1 126.33(13) . . ?
C2 C3 C4 118.03(14) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 C5 120.20(15) . . ?
C3 C4 H4A 119.9 . . ?
C5 C4 H4A 119.9 . . ?
C6 C5 C4 118.18(14) . . ?
C6 C5 H5A 120.9 . . ?
C4 C5 H5A 120.9 . . ?
N2 C6 C5 120.47(14) . . ?
N2 C6 C7 113.10(13) . . ?
C5 C6 C7 126.43(14) . . ?
O2 C7 N3 128.75(14) . . ?
O2 C7 C6 119.05(14) . . ?
N3 C7 C6 112.20(13) . . ?
C13 C8 C9 120.69(14) . . ?
C13 C8 N3 119.02(13) . . ?
C9 C8 N3 120.24(14) . . ?
C10 C9 C8 118.71(15) . . ?
C10 C9 C15 120.58(14) . . ?
C8 C9 C15 120.71(14) . . ?
C11 C10 C9 120.88(15) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C10 C11 C12 119.93(15) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 120.94(15) . . ?
C11 C12 H12A 119.5 . . ?
C13 C12 H12A 119.5 . . ?
C12 C13 C8 118.83(15) . . ?
C12 C13 C14 120.16(15) . . ?
C8 C13 C14 121.00(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 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 120.90(14) . . ?
C17 C16 N1 120.55(14) . . ?
C21 C16 N1 118.55(13) . . ?
C18 C17 C16 118.68(15) . . ?
C18 C17 C23 120.82(15) . . ?
C16 C17 C23 120.50(14) . . ?
C19 C18 C17 120.95(15) . . ?
C19 C18 H18A 119.5 . . ?
C17 C18 H18A 119.5 . . ?
C20 C19 C18 119.76(15) . . ?
C20 C19 H19A 120.1 . . ?
C18 C19 H19A 120.1 . . ?
C19 C20 C21 121.12(15) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 118.52(15) . . ?
C20 C21 C22 120.91(15) . . ?
C16 C21 C22 120.56(14) . . ?
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 Cu1 104.55(11) . . ?
C25 C24 H24A 110.8 . . ?
Cu1 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
Cu1 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?
N4 C25 C24 177.40(18) . . ?
C27 C26 N5 115.74(14) . . ?
C27 C26 H26A 108.3 . . ?
N5 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
N5 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 114.86(13) . . ?
N5 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N5 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 114.50(13) . . ?
C31 C30 H30A 108.6 . . ?
N5 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
N5 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 C33 114.92(13) . . ?
N5 C32 H32A 108.5 . . ?
C33 C32 H32A 108.5 . . ?
N5 C32 H32B 108.5 . . ?
C33 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
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 . . ?

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
N2 Cu1 N1 C1 -3.88(11) . . . . ?
C24 Cu1 N1 C1 168.10(11) . . . . ?
N3 Cu1 N1 C1 -13.9(2) . . . . ?
N2 Cu1 N1 C16 175.15(13) . . . . ?
C24 Cu1 N1 C16 -12.87(14) . . . . ?
N3 Cu1 N1 C16 165.15(13) . . . . ?
C24 Cu1 N2 C2 -86.0(4) . . . . ?
N1 Cu1 N2 C2 3.70(11) . . . . ?
N3 Cu1 N2 C2 179.99(12) . . . . ?
C24 Cu1 N2 C6 91.7(4) . . . . ?
N1 Cu1 N2 C6 -178.58(12) . . . . ?
N3 Cu1 N2 C6 -2.30(11) . . . . ?
N2 Cu1 N3 C7 2.41(11) . . . . ?
C24 Cu1 N3 C7 -169.57(11) . . . . ?
N1 Cu1 N3 C7 12.4(2) . . . . ?
N2 Cu1 N3 C8 179.16(13) . . . . ?
C24 Cu1 N3 C8 7.18(14) . . . . ?
N1 Cu1 N3 C8 -170.83(13) . . . . ?
C16 N1 C1 O1 2.9(2) . . . . ?
Cu1 N1 C1 O1 -177.90(13) . . . . ?
C16 N1 C1 C2 -175.77(12) . . . . ?
Cu1 N1 C1 C2 3.39(16) . . . . ?
C6 N2 C2 C3 0.0(2) . . . . ?
Cu1 N2 C2 C3 177.65(11) . . . . ?
C6 N2 C2 C1 179.45(13) . . . . ?
Cu1 N2 C2 C1 -2.92(17) . . . . ?
O1 C1 C2 N2 -179.26(14) . . . . ?
N1 C1 C2 N2 -0.42(19) . . . . ?
O1 C1 C2 C3 0.1(2) . . . . ?
N1 C1 C2 C3 178.98(15) . . . . ?
N2 C2 C3 C4 0.8(2) . . . . ?
C1 C2 C3 C4 -178.52(15) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C2 N2 C6 C5 -0.9(2) . . . . ?
Cu1 N2 C6 C5 -178.56(11) . . . . ?
C2 N2 C6 C7 179.45(13) . . . . ?
Cu1 N2 C6 C7 1.83(17) . . . . ?
C4 C5 C6 N2 0.9(2) . . . . ?
C4 C5 C6 C7 -179.50(14) . . . . ?
C8 N3 C7 O2 1.2(2) . . . . ?
Cu1 N3 C7 O2 178.26(13) . . . . ?
C8 N3 C7 C6 -179.17(12) . . . . ?
Cu1 N3 C7 C6 -2.09(16) . . . . ?
N2 C6 C7 O2 179.94(13) . . . . ?
C5 C6 C7 O2 0.3(2) . . . . ?
N2 C6 C7 N3 0.25(18) . . . . ?
C5 C6 C7 N3 -179.34(14) . . . . ?
C7 N3 C8 C13 -110.91(16) . . . . ?
Cu1 N3 C8 C13 72.35(17) . . . . ?
C7 N3 C8 C9 71.60(19) . . . . ?
Cu1 N3 C8 C9 -105.13(15) . . . . ?
C13 C8 C9 C10 1.5(2) . . . . ?
N3 C8 C9 C10 178.93(14) . . . . ?
C13 C8 C9 C15 -177.31(15) . . . . ?
N3 C8 C9 C15 0.1(2) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C15 C9 C10 C11 177.86(15) . . . . ?
C9 C10 C11 C12 0.0(3) . . . . ?
C10 C11 C12 C13 0.4(3) . . . . ?
C11 C12 C13 C8 0.1(2) . . . . ?
C11 C12 C13 C14 179.17(16) . . . . ?
C9 C8 C13 C12 -1.1(2) . . . . ?
N3 C8 C13 C12 -178.55(14) . . . . ?
C9 C8 C13 C14 179.86(15) . . . . ?
N3 C8 C13 C14 2.4(2) . . . . ?
C1 N1 C16 C17 -78.22(18) . . . . ?
Cu1 N1 C16 C17 102.74(15) . . . . ?
C1 N1 C16 C21 101.14(16) . . . . ?
Cu1 N1 C16 C21 -77.90(17) . . . . ?
C21 C16 C17 C18 -2.8(2) . . . . ?
N1 C16 C17 C18 176.50(14) . . . . ?
C21 C16 C17 C23 177.28(15) . . . . ?
N1 C16 C17 C23 -3.4(2) . . . . ?
C16 C17 C18 C19 1.4(2) . . . . ?
C23 C17 C18 C19 -178.74(16) . . . . ?
C17 C18 C19 C20 0.7(2) . . . . ?
C18 C19 C20 C21 -1.3(2) . . . . ?
C19 C20 C21 C16 -0.1(2) . . . . ?
C19 C20 C21 C22 -179.30(15) . . . . ?
C17 C16 C21 C20 2.2(2) . . . . ?
N1 C16 C21 C20 -177.14(13) . . . . ?
C17 C16 C21 C22 -178.58(15) . . . . ?
N1 C16 C21 C22 2.1(2) . . . . ?
N2 Cu1 C24 C25 -7.0(5) . . . . ?
N1 Cu1 C24 C25 -95.24(11) . . . . ?
N3 Cu1 C24 C25 85.50(11) . . . . ?
Cu1 C24 C25 N4 -1(4) . . . . ?
C32 N5 C26 C27 -174.15(14) . . . . ?
C28 N5 C26 C27 64.50(17) . . . . ?
C30 N5 C26 C27 -55.05(18) . . . . ?
C32 N5 C28 C29 52.03(17) . . . . ?
C30 N5 C28 C29 -67.43(17) . . . . ?
C26 N5 C28 C29 171.47(14) . . . . ?
C32 N5 C30 C31 54.89(17) . . . . ?
C28 N5 C30 C31 175.97(13) . . . . ?
C26 N5 C30 C31 -63.91(17) . . . . ?
C28 N5 C32 C33 52.77(18) . . . . ?
C30 N5 C32 C33 172.07(14) . . . . ?
C26 N5 C32 C33 -67.39(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.047
####################################################################### 
# 
# 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_Complex8
_database_code_depnum_ccdc_archive 'CCDC 1590004'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {[Cu(NNN-Ph)]-OH-[Cu(NNN-Ph)]}(Et4N).2DMF
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H61 Cu2 N9 O7, C8 H20 N, 2(C3 H7 N O)'
_chemical_formula_sum            'C52 H61 Cu2 N9 O7'
_chemical_formula_weight         1051.18

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'


loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.2403(4)
_cell_length_b                   14.0874(5)
_cell_length_c                   15.1112(5)
_cell_angle_alpha                87.056(3)
_cell_angle_beta                 66.165(3)
_cell_angle_gamma                73.731(3)
_cell_volume                     2468.80(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10383
_cell_measurement_theta_min      3.1740
_cell_measurement_theta_max      73.3010

_exptl_crystal_description       prism
_exptl_crystal_colour            black-blue
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7244
_exptl_absorpt_correction_T_max  0.8465
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17241
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         69.99
_reflns_number_total             9305
_reflns_number_gt                8247
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT420_Complex8            
;
PROBLEM:  D-H Without Acceptor       O5     --  H5B    ...     Please Check  
RESPONSE: There is no strong H bond acceptor (O/N) in an appropriate position 
          for the hydrogen atom of -OH group in this structure. The direction 
          of hydrogen atom H5B was determined according to the angle direction
          of hydroxide bridged [Cu(1)-O(5)-Cu(2)] moiety. 
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0707P)²+3.2064P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9305
_refine_ls_number_parameters     668
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1261
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.041
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96261(3) 0.57114(2) 0.81854(2) 0.01509(10) Uani 1 1 d . . .
Cu2 Cu 0.86505(3) 0.73838(2) 0.68267(2) 0.01409(10) Uani 1 1 d . . .
O1 O 1.17820(16) 0.29246(14) 0.77955(14) 0.0260(4) Uani 1 1 d . . .
O2 O 0.99123(16) 0.77883(15) 0.97907(14) 0.0268(4) Uani 1 1 d . . .
O3 O 0.55979(15) 0.89148(14) 0.67207(14) 0.0249(4) Uani 1 1 d . . .
O4 O 1.11235(16) 0.88015(14) 0.62610(14) 0.0242(4) Uani 1 1 d . . .
O5 O 0.88164(14) 0.61422(12) 0.73867(12) 0.0168(3) Uani 1 1 d . . .
H5B H 0.8462 0.5699 0.7254 0.020 Uiso 1 1 calc R . .
N1 N 1.02723(18) 0.42635(15) 0.77902(15) 0.0180(4) Uani 1 1 d . . .
N2 N 1.06617(17) 0.53674(16) 0.88183(14) 0.0182(4) Uani 1 1 d . . .
N3 N 0.91825(17) 0.70149(15) 0.89456(15) 0.0178(4) Uani 1 1 d . . .
N4 N 0.71163(17) 0.76194(15) 0.67843(15) 0.0169(4) Uani 1 1 d . . .
N5 N 0.83831(17) 0.87419(15) 0.65200(14) 0.0164(4) Uani 1 1 d . . .
N6 N 1.02065(17) 0.75522(15) 0.65501(14) 0.0169(4) Uani 1 1 d . . .
C1 C 1.1155(2) 0.37872(19) 0.80267(18) 0.0198(5) Uani 1 1 d . . .
C2 C 1.1346(2) 0.44418(19) 0.86697(18) 0.0197(5) Uani 1 1 d . . .
C3 C 1.2141(2) 0.4168(2) 0.9078(2) 0.0254(6) Uani 1 1 d . . .
H3A H 1.2628 0.3508 0.8982 0.030 Uiso 1 1 calc R . .
C4 C 1.2208(2) 0.4885(2) 0.9634(2) 0.0278(6) Uani 1 1 d . . .
H4A H 1.2740 0.4713 0.9929 0.033 Uiso 1 1 calc R . .
C5 C 1.1501(2) 0.5855(2) 0.97620(19) 0.0253(6) Uani 1 1 d . . .
H5A H 1.1552 0.6352 1.0131 0.030 Uiso 1 1 calc R . .
C6 C 1.0718(2) 0.6072(2) 0.93331(17) 0.0202(5) Uani 1 1 d . . .
C7 C 0.9886(2) 0.7066(2) 0.93772(17) 0.0207(5) Uani 1 1 d . . .
C8 C 0.8324(2) 0.78830(19) 0.89540(17) 0.0188(5) Uani 1 1 d . . .
C9 C 0.8522(2) 0.8819(2) 0.88029(19) 0.0249(6) Uani 1 1 d . . .
H9A H 0.9255 0.8887 0.8698 0.030 Uiso 1 1 calc R . .
C10 C 0.7655(3) 0.9643(2) 0.8806(2) 0.0310(6) Uani 1 1 d . . .
H10A H 0.7801 1.0271 0.8700 0.037 Uiso 1 1 calc R . .
C11 C 0.6573(3) 0.9566(2) 0.8961(2) 0.0307(6) Uani 1 1 d . . .
H11A H 0.5978 1.0137 0.8973 0.037 Uiso 1 1 calc R . .
C12 C 0.6373(2) 0.8642(2) 0.90975(19) 0.0263(6) Uani 1 1 d . . .
H12A H 0.5639 0.8579 0.9200 0.032 Uiso 1 1 calc R . .
C13 C 0.7245(2) 0.7807(2) 0.90859(18) 0.0213(5) Uani 1 1 d . . .
H13A H 0.7103 0.7177 0.9169 0.026 Uiso 1 1 calc R . .
C14 C 1.0004(2) 0.37539(18) 0.71679(18) 0.0184(5) Uani 1 1 d . . .
C15 C 1.0841(2) 0.32509(19) 0.62949(19) 0.0237(5) Uani 1 1 d . . .
H15A H 1.1624 0.3230 0.6109 0.028 Uiso 1 1 calc R . .
C16 C 1.0534(3) 0.2779(2) 0.5696(2) 0.0290(6) Uani 1 1 d . . .
H16A H 1.1110 0.2436 0.5104 0.035 Uiso 1 1 calc R . .
C17 C 0.9391(3) 0.2807(2) 0.5956(2) 0.0291(6) Uani 1 1 d . . .
H17A H 0.9186 0.2488 0.5543 0.035 Uiso 1 1 calc R . .
C18 C 0.8555(3) 0.3303(2) 0.6822(2) 0.0263(6) Uani 1 1 d . . .
H18A H 0.7774 0.3319 0.7007 0.032 Uiso 1 1 calc R . .
C19 C 0.8860(2) 0.37794(19) 0.74243(19) 0.0214(5) Uani 1 1 d . . .
H19A H 0.8281 0.4124 0.8015 0.026 Uiso 1 1 calc R . .
C20 C 0.6578(2) 0.85583(19) 0.66990(17) 0.0185(5) Uani 1 1 d . . .
C21 C 0.7356(2) 0.92216(18) 0.65295(17) 0.0184(5) Uani 1 1 d . . .
C22 C 0.7103(2) 1.02248(19) 0.63870(19) 0.0235(5) Uani 1 1 d . . .
H22A H 0.6375 1.0579 0.6392 0.028 Uiso 1 1 calc R . .
C23 C 0.7946(3) 1.0703(2) 0.6235(2) 0.0267(6) Uani 1 1 d . . .
H23A H 0.7790 1.1391 0.6136 0.032 Uiso 1 1 calc R . .
C24 C 0.9009(2) 1.01826(19) 0.62274(19) 0.0235(5) Uani 1 1 d . . .
H24A H 0.9586 1.0504 0.6122 0.028 Uiso 1 1 calc R . .
C25 C 0.9204(2) 0.91793(19) 0.63776(17) 0.0184(5) Uani 1 1 d . . .
C26 C 1.0291(2) 0.84796(18) 0.63973(17) 0.0176(5) Uani 1 1 d . . .
C27 C 1.1171(2) 0.68090(18) 0.65729(17) 0.0171(5) Uani 1 1 d . . .
C28 C 1.1765(2) 0.6947(2) 0.71189(18) 0.0204(5) Uani 1 1 d . . .
H28A H 1.1521 0.7556 0.7490 0.024 Uiso 1 1 calc R . .
C29 C 1.2703(2) 0.6207(2) 0.71236(19) 0.0250(6) Uani 1 1 d . . .
H29A H 1.3098 0.6314 0.7495 0.030 Uiso 1 1 calc R . .
C30 C 1.3075(2) 0.5306(2) 0.6591(2) 0.0266(6) Uani 1 1 d . . .
H30A H 1.3726 0.4802 0.6588 0.032 Uiso 1 1 calc R . .
C31 C 1.2473(2) 0.5157(2) 0.6061(2) 0.0239(5) Uani 1 1 d . . .
H31A H 1.2711 0.4543 0.5699 0.029 Uiso 1 1 calc R . .
C32 C 1.1528(2) 0.58985(19) 0.60558(18) 0.0200(5) Uani 1 1 d . . .
H32A H 1.1122 0.5784 0.5697 0.024 Uiso 1 1 calc R . .
C33 C 0.6530(2) 0.68823(18) 0.69561(18) 0.0178(5) Uani 1 1 d . . .
C34 C 0.5488(2) 0.6966(2) 0.77561(19) 0.0218(5) Uani 1 1 d . . .
H34A H 0.5120 0.7553 0.8176 0.026 Uiso 1 1 calc R . .
C35 C 0.4990(2) 0.6187(2) 0.7936(2) 0.0259(6) Uani 1 1 d . . .
H35A H 0.4291 0.6240 0.8488 0.031 Uiso 1 1 calc R . .
C36 C 0.5505(2) 0.5336(2) 0.7319(2) 0.0256(6) Uani 1 1 d . . .
H36A H 0.5154 0.4812 0.7440 0.031 Uiso 1 1 calc R . .
C37 C 0.6537(2) 0.5252(2) 0.6522(2) 0.0248(6) Uani 1 1 d . . .
H37A H 0.6892 0.4671 0.6093 0.030 Uiso 1 1 calc R . .
C38 C 0.7051(2) 0.60175(19) 0.63498(19) 0.0219(5) Uani 1 1 d . . .
H38A H 0.7767 0.5949 0.5812 0.026 Uiso 1 1 calc R . .
N7 N 0.78104(18) 0.98474(15) 0.21916(15) 0.0182(4) Uani 1 1 d . . .
C39 C 0.7205(2) 0.9419(2) 0.31356(18) 0.0241(5) Uani 1 1 d . . .
H39A H 0.6378 0.9581 0.3266 0.029 Uiso 1 1 calc R . .
H39B H 0.7518 0.8688 0.3047 0.029 Uiso 1 1 calc R . .
C40 C 0.7304(3) 0.9769(2) 0.4020(2) 0.0301(6) Uani 1 1 d . . .
H40A H 0.6887 0.9448 0.4587 0.045 Uiso 1 1 calc R . .
H40B H 0.6971 1.0490 0.4134 0.045 Uiso 1 1 calc R . .
H40C H 0.8117 0.9596 0.3912 0.045 Uiso 1 1 calc R . .
C41 C 0.7192(2) 1.09532(19) 0.2268(2) 0.0241(5) Uani 1 1 d . . .
H41A H 0.6355 1.1037 0.2509 0.029 Uiso 1 1 calc R . .
H41B H 0.7318 1.1292 0.2756 0.029 Uiso 1 1 calc R . .
C42 C 0.7570(3) 1.1460(2) 0.1328(2) 0.0307(6) Uani 1 1 d . . .
H42A H 0.7131 1.2162 0.1442 0.046 Uiso 1 1 calc R . .
H42B H 0.7430 1.1144 0.0842 0.046 Uiso 1 1 calc R . .
H42C H 0.8393 1.1402 0.1092 0.046 Uiso 1 1 calc R . .
C43 C 0.9054(2) 0.9748(2) 0.1998(2) 0.0232(5) Uani 1 1 d . . .
H43A H 0.9407 1.0037 0.1376 0.028 Uiso 1 1 calc R . .
H43B H 0.9065 1.0144 0.2515 0.028 Uiso 1 1 calc R . .
C44 C 0.9790(2) 0.8700(2) 0.1951(2) 0.0292(6) Uani 1 1 d . . .
H44A H 1.0575 0.8707 0.1823 0.044 Uiso 1 1 calc R . .
H44B H 0.9807 0.8302 0.1428 0.044 Uiso 1 1 calc R . .
H44C H 0.9465 0.8411 0.2570 0.044 Uiso 1 1 calc R . .
C45 C 0.7767(2) 0.92975(19) 0.13772(18) 0.0218(5) Uani 1 1 d . . .
H45A H 0.8153 0.8584 0.1371 0.026 Uiso 1 1 calc R . .
H45B H 0.8214 0.9537 0.0753 0.026 Uiso 1 1 calc R . .
C46 C 0.6566(2) 0.9406(2) 0.1436(2) 0.0295(6) Uani 1 1 d . . .
H46A H 0.6622 0.9027 0.0883 0.044 Uiso 1 1 calc R . .
H46B H 0.6181 1.0107 0.1422 0.044 Uiso 1 1 calc R . .
H46C H 0.6120 0.9152 0.2041 0.044 Uiso 1 1 calc R . .
O6 O 0.3569(3) 0.5848(3) 0.0377(3) 0.0614(9) Uani 0.806(4) 1 d PU A 1
N8 N 0.4084(3) 0.6970(3) 0.0992(3) 0.0596(7) Uani 0.806(4) 1 d PU A 1
C47 C 0.4182(4) 0.6054(4) 0.0690(3) 0.0470(9) Uani 0.806(4) 1 d PU A 1
H47A H 0.4791 0.5527 0.0729 0.056 Uiso 0.806(4) 1 calc PR A 1
C48 C 0.3164(5) 0.7746(4) 0.0967(4) 0.0642(12) Uani 0.806(4) 1 d PU A 1
H48A H 0.2734 0.7489 0.0686 0.096 Uiso 0.806(4) 1 calc PR A 1
H48B H 0.3462 0.8258 0.0570 0.096 Uiso 0.806(4) 1 calc PR A 1
H48C H 0.2651 0.8032 0.1628 0.096 Uiso 0.806(4) 1 calc PR A 1
C49 C 0.4837(4) 0.7131(4) 0.1372(4) 0.0525(10) Uani 0.806(4) 1 d PU A 1
H49A H 0.5419 0.6505 0.1329 0.079 Uiso 0.806(4) 1 calc PR A 1
H49B H 0.4400 0.7384 0.2053 0.079 Uiso 0.806(4) 1 calc PR A 1
H49C H 0.5217 0.7615 0.1000 0.079 Uiso 0.806(4) 1 calc PR A 1
O6' O 0.4695(14) 0.5561(10) 0.0083(10) 0.071(2) Uani 0.194(4) 1 d PDU . 2
N8' N 0.4084(3) 0.6970(3) 0.0992(3) 0.0596(7) Uani 0.194(4) 1 d PDU A 2
C47' C 0.4832(12) 0.6116(8) 0.0607(9) 0.0610(19) Uani 0.194(4) 1 d PDU A 2
H47B H 0.5505 0.5914 0.0734 0.073 Uiso 0.194(4) 1 calc PR A 2
C48' C 0.3116(15) 0.7106(17) 0.0680(16) 0.0614(18) Uani 0.194(4) 1 d PDU A 2
H48D H 0.3268 0.6529 0.0262 0.092 Uiso 0.194(4) 1 calc PR A 2
H48E H 0.3053 0.7704 0.0321 0.092 Uiso 0.194(4) 1 calc PR A 2
H48F H 0.2394 0.7176 0.1253 0.092 Uiso 0.194(4) 1 calc PR A 2
C49' C 0.3859(18) 0.7793(11) 0.1581(9) 0.0632(17) Uani 0.194(4) 1 d PDU A 2
H49D H 0.4457 0.7689 0.1830 0.095 Uiso 0.194(4) 1 calc PR A 2
H49E H 0.3106 0.7892 0.2125 0.095 Uiso 0.194(4) 1 calc PR A 2
H49F H 0.3854 0.8380 0.1204 0.095 Uiso 0.194(4) 1 calc PR A 2
O7 O 0.6380(2) 0.29369(19) 0.61859(19) 0.0458(6) Uani 1 1 d U . .
N9 N 0.5280(2) 0.26594(19) 0.5465(2) 0.0355(5) Uani 1 1 d U . .
C50 C 0.6191(3) 0.2894(2) 0.5442(2) 0.0316(6) Uani 1 1 d U . .
H50A H 0.6721 0.3034 0.4840 0.038 Uiso 1 1 calc R . .
C51 C 0.4464(3) 0.2412(3) 0.6325(3) 0.0609(10) Uani 1 1 d U . .
H51A H 0.4679 0.2463 0.6866 0.091 Uiso 1 1 calc R . .
H51B H 0.4448 0.1732 0.6239 0.091 Uiso 1 1 calc R . .
H51C H 0.3699 0.2870 0.6465 0.091 Uiso 1 1 calc R . .
C52 C 0.5114(3) 0.2633(3) 0.4567(3) 0.0492(8) Uani 1 1 d U . .
H52A H 0.5735 0.2821 0.4035 0.074 Uiso 1 1 calc R . .
H52B H 0.4372 0.3098 0.4648 0.074 Uiso 1 1 calc R . .
H52C H 0.5123 0.1961 0.4417 0.074 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O5 1.8923(16) . ?
Cu1 N2 1.916(2) . ?
Cu1 N1 1.996(2) . ?
Cu1 N3 2.026(2) . ?
Cu2 O5 1.8991(17) . ?
Cu2 N5 1.914(2) . ?
Cu2 N4 1.991(2) . ?
Cu2 N6 2.011(2) . ?
O1 C1 1.238(3) . ?
O2 C7 1.236(3) . ?
O3 C20 1.241(3) . ?
O4 C26 1.245(3) . ?
O5 H5B 0.9500 . ?
N1 C1 1.348(3) . ?
N1 C14 1.417(3) . ?
N2 C6 1.327(3) . ?
N2 C2 1.332(3) . ?
N3 C7 1.354(3) . ?
N3 C8 1.414(3) . ?
N4 C20 1.342(3) . ?
N4 C33 1.418(3) . ?
N5 C21 1.333(3) . ?
N5 C25 1.334(3) . ?
N6 C26 1.343(3) . ?
N6 C27 1.418(3) . ?
C1 C2 1.509(4) . ?
C2 C3 1.383(4) . ?
C3 C4 1.389(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.394(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.505(4) . ?
C8 C13 1.395(4) . ?
C8 C9 1.405(4) . ?
C9 C10 1.384(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.390(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9500 . ?
C12 C13 1.394(4) . ?
C12 H12A 0.9500 . ?
C13 H13A 0.9500 . ?
C14 C15 1.395(4) . ?
C14 C19 1.395(4) . ?
C15 C16 1.392(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.390(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(4) . ?
C17 H17A 0.9500 . ?
C18 C19 1.397(4) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.517(3) . ?
C21 C22 1.385(4) . ?
C22 C23 1.395(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.510(4) . ?
C27 C32 1.394(4) . ?
C27 C28 1.402(3) . ?
C28 C29 1.382(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.391(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.396(4) . ?
C30 H30A 0.9500 . ?
C31 C32 1.389(4) . ?
C31 H31A 0.9500 . ?
C32 H32A 0.9500 . ?
C33 C38 1.390(4) . ?
C33 C34 1.398(4) . ?
C34 C35 1.394(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.384(4) . ?
C35 H35A 0.9500 . ?
C36 C37 1.387(4) . ?
C36 H36A 0.9500 . ?
C37 C38 1.391(4) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9500 . ?
N7 C45 1.516(3) . ?
N7 C39 1.517(3) . ?
N7 C43 1.518(3) . ?
N7 C41 1.529(3) . ?
C39 C40 1.514(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.516(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.511(4) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.521(4) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O6 C47 1.193(6) . ?
N8 C47 1.345(6) . ?
N8 C48 1.403(6) . ?
N8 C49 1.406(6) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
O6' C47' 1.238(10) . ?
O6' O6' 1.54(3) 2_665 ?
C47' H47B 0.9500 . ?
C48' H48D 0.9800 . ?
C48' H48E 0.9800 . ?
C48' H48F 0.9800 . ?
C49' H49D 0.9800 . ?
C49' H49E 0.9800 . ?
C49' H49F 0.9800 . ?
O7 C50 1.254(4) . ?
N9 C50 1.325(4) . ?
N9 C51 1.417(5) . ?
N9 C52 1.463(5) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 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
O5 Cu1 N2 169.41(8) . . ?
O5 Cu1 N1 101.10(8) . . ?
N2 Cu1 N1 80.89(9) . . ?
O5 Cu1 N3 98.75(8) . . ?
N2 Cu1 N3 80.22(9) . . ?
N1 Cu1 N3 159.87(9) . . ?
O5 Cu2 N5 168.59(8) . . ?
O5 Cu2 N4 101.37(8) . . ?
N5 Cu2 N4 80.37(8) . . ?
O5 Cu2 N6 98.98(8) . . ?
N5 Cu2 N6 80.63(9) . . ?
N4 Cu2 N6 159.11(9) . . ?
Cu1 O5 Cu2 125.65(9) . . ?
Cu1 O5 H5B 117.2 . . ?
Cu2 O5 H5B 117.2 . . ?
C1 N1 C14 118.6(2) . . ?
C1 N1 Cu1 115.32(17) . . ?
C14 N1 Cu1 125.30(16) . . ?
C6 N2 C2 123.0(2) . . ?
C6 N2 Cu1 118.79(18) . . ?
C2 N2 Cu1 118.11(17) . . ?
C7 N3 C8 118.7(2) . . ?
C7 N3 Cu1 114.70(17) . . ?
C8 N3 Cu1 126.04(16) . . ?
C20 N4 C33 119.7(2) . . ?
C20 N4 Cu2 116.51(16) . . ?
C33 N4 Cu2 123.29(16) . . ?
C21 N5 C25 123.3(2) . . ?
C21 N5 Cu2 118.30(17) . . ?
C25 N5 Cu2 118.20(17) . . ?
C26 N6 C27 118.2(2) . . ?
C26 N6 Cu2 115.37(16) . . ?
C27 N6 Cu2 126.22(16) . . ?
O1 C1 N1 129.0(2) . . ?
O1 C1 C2 119.1(2) . . ?
N1 C1 C2 111.8(2) . . ?
N2 C2 C3 120.3(2) . . ?
N2 C2 C1 113.2(2) . . ?
C3 C2 C1 126.5(2) . . ?
C2 C3 C4 118.1(3) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 C5 120.6(2) . . ?
C3 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C6 C5 C4 117.9(3) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
N2 C6 C5 120.1(2) . . ?
N2 C6 C7 113.6(2) . . ?
C5 C6 C7 126.3(2) . . ?
O2 C7 N3 129.3(2) . . ?
O2 C7 C6 119.0(2) . . ?
N3 C7 C6 111.7(2) . . ?
C13 C8 C9 118.3(2) . . ?
C13 C8 N3 118.9(2) . . ?
C9 C8 N3 122.8(2) . . ?
C10 C9 C8 120.3(3) . . ?
C10 C9 H9A 119.8 . . ?
C8 C9 H9A 119.8 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C12 C11 C10 119.1(3) . . ?
C12 C11 H11A 120.5 . . ?
C10 C11 H11A 120.5 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C12 C13 C8 121.0(3) . . ?
C12 C13 H13A 119.5 . . ?
C8 C13 H13A 119.5 . . ?
C15 C14 C19 118.9(2) . . ?
C15 C14 N1 122.2(2) . . ?
C19 C14 N1 118.8(2) . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15A 119.9 . . ?
C14 C15 H15A 119.9 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C18 C17 C16 119.6(3) . . ?
C18 C17 H17A 120.2 . . ?
C16 C17 H17A 120.2 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C14 C19 C18 120.7(2) . . ?
C14 C19 H19A 119.7 . . ?
C18 C19 H19A 119.7 . . ?
O3 C20 N4 129.5(2) . . ?
O3 C20 C21 119.5(2) . . ?
N4 C20 C21 110.9(2) . . ?
N5 C21 C22 119.7(2) . . ?
N5 C21 C20 113.2(2) . . ?
C22 C21 C20 127.1(2) . . ?
C21 C22 C23 118.3(2) . . ?
C21 C22 H22A 120.8 . . ?
C23 C22 H22A 120.8 . . ?
C24 C23 C22 120.7(2) . . ?
C24 C23 H23A 119.7 . . ?
C22 C23 H23A 119.7 . . ?
C25 C24 C23 118.1(2) . . ?
C25 C24 H24A 121.0 . . ?
C23 C24 H24A 121.0 . . ?
N5 C25 C24 120.0(2) . . ?
N5 C25 C26 113.4(2) . . ?
C24 C25 C26 126.7(2) . . ?
O4 C26 N6 128.9(2) . . ?
O4 C26 C25 119.2(2) . . ?
N6 C26 C25 111.9(2) . . ?
C32 C27 C28 118.5(2) . . ?
C32 C27 N6 119.2(2) . . ?
C28 C27 N6 122.3(2) . . ?
C29 C28 C27 120.7(2) . . ?
C29 C28 H28A 119.7 . . ?
C27 C28 H28A 119.7 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29A 119.6 . . ?
C30 C29 H29A 119.6 . . ?
C29 C30 C31 118.7(2) . . ?
C29 C30 H30A 120.6 . . ?
C31 C30 H30A 120.6 . . ?
C32 C31 C30 120.6(3) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 C27 120.6(2) . . ?
C31 C32 H32A 119.7 . . ?
C27 C32 H32A 119.7 . . ?
C38 C33 C34 119.0(2) . . ?
C38 C33 N4 118.7(2) . . ?
C34 C33 N4 122.0(2) . . ?
C35 C34 C33 119.9(2) . . ?
C35 C34 H34A 120.1 . . ?
C33 C34 H34A 120.1 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35A 119.7 . . ?
C34 C35 H35A 119.7 . . ?
C35 C36 C37 119.6(2) . . ?
C35 C36 H36A 120.2 . . ?
C37 C36 H36A 120.2 . . ?
C36 C37 C38 120.0(3) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C33 C38 C37 120.7(2) . . ?
C33 C38 H38A 119.6 . . ?
C37 C38 H38A 119.6 . . ?
C45 N7 C39 108.01(19) . . ?
C45 N7 C43 109.60(19) . . ?
C39 N7 C43 111.9(2) . . ?
C45 N7 C41 111.5(2) . . ?
C39 N7 C41 108.3(2) . . ?
C43 N7 C41 107.59(19) . . ?
C40 C39 N7 116.0(2) . . ?
C40 C39 H39A 108.3 . . ?
N7 C39 H39A 108.3 . . ?
C40 C39 H39B 108.3 . . ?
N7 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 N7 114.9(2) . . ?
C42 C41 H41A 108.5 . . ?
N7 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
N7 C41 H41B 108.5 . . ?
H41A C41 H41B 107.5 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 N7 115.1(2) . . ?
C44 C43 H43A 108.5 . . ?
N7 C43 H43A 108.5 . . ?
C44 C43 H43B 108.5 . . ?
N7 C43 H43B 108.5 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N7 C45 C46 115.2(2) . . ?
N7 C45 H45A 108.5 . . ?
C46 C45 H45A 108.5 . . ?
N7 C45 H45B 108.5 . . ?
C46 C45 H45B 108.5 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 N8 C48 117.5(4) . . ?
C47 N8 C49 121.0(4) . . ?
C48 N8 C49 121.4(4) . . ?
O6 C47 N8 125.5(5) . . ?
O6 C47 H47A 117.3 . . ?
N8 C47 H47A 117.3 . . ?
N8 C48 H48A 109.5 . . ?
N8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 H49A 109.5 . . ?
N8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47' O6' O6' 122.5(17) . 2_665 ?
O6' C47' H47B 118.8 . . ?
H48D C48' H48E 109.5 . . ?
H48D C48' H48F 109.5 . . ?
H48E C48' H48F 109.5 . . ?
H49D C49' H49E 109.5 . . ?
H49D C49' H49F 109.5 . . ?
H49E C49' H49F 109.5 . . ?
C50 N9 C51 122.5(3) . . ?
C50 N9 C52 119.2(3) . . ?
C51 N9 C52 118.3(3) . . ?
O7 C50 N9 122.4(3) . . ?
O7 C50 H50A 118.8 . . ?
N9 C50 H50A 118.8 . . ?
N9 C51 H51A 109.5 . . ?
N9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
N9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N9 C52 H52A 109.5 . . ?
N9 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
N9 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
N2 Cu1 O5 Cu2 -45.4(5) . . . . ?
N1 Cu1 O5 Cu2 -145.30(11) . . . . ?
N3 Cu1 O5 Cu2 38.10(12) . . . . ?
N5 Cu2 O5 Cu1 -51.4(4) . . . . ?
N4 Cu2 O5 Cu1 -149.06(11) . . . . ?
N6 Cu2 O5 Cu1 35.74(12) . . . . ?
O5 Cu1 N1 C1 162.12(17) . . . . ?
N2 Cu1 N1 C1 -7.32(17) . . . . ?
N3 Cu1 N1 C1 -27.7(3) . . . . ?
O5 Cu1 N1 C14 -7.5(2) . . . . ?
N2 Cu1 N1 C14 -176.9(2) . . . . ?
N3 Cu1 N1 C14 162.7(2) . . . . ?
O5 Cu1 N2 C6 79.0(5) . . . . ?
N1 Cu1 N2 C6 -179.27(19) . . . . ?
N3 Cu1 N2 C6 -6.25(18) . . . . ?
O5 Cu1 N2 C2 -96.9(5) . . . . ?
N1 Cu1 N2 C2 4.86(18) . . . . ?
N3 Cu1 N2 C2 177.88(19) . . . . ?
O5 Cu1 N3 C7 -160.18(17) . . . . ?
N2 Cu1 N3 C7 9.14(17) . . . . ?
N1 Cu1 N3 C7 29.5(3) . . . . ?
O5 Cu1 N3 C8 11.2(2) . . . . ?
N2 Cu1 N3 C8 -179.5(2) . . . . ?
N1 Cu1 N3 C8 -159.1(2) . . . . ?
O5 Cu2 N4 C20 160.64(17) . . . . ?
N5 Cu2 N4 C20 -7.89(17) . . . . ?
N6 Cu2 N4 C20 -32.7(3) . . . . ?
O5 Cu2 N4 C33 -11.5(2) . . . . ?
N5 Cu2 N4 C33 180.0(2) . . . . ?
N6 Cu2 N4 C33 155.1(2) . . . . ?
O5 Cu2 N5 C21 -92.5(4) . . . . ?
N4 Cu2 N5 C21 7.22(17) . . . . ?
N6 Cu2 N5 C21 178.48(19) . . . . ?
O5 Cu2 N5 C25 82.6(4) . . . . ?
N4 Cu2 N5 C25 -177.61(19) . . . . ?
N6 Cu2 N5 C25 -6.35(17) . . . . ?
O5 Cu2 N6 C26 -162.02(16) . . . . ?
N5 Cu2 N6 C26 6.43(17) . . . . ?
N4 Cu2 N6 C26 31.3(3) . . . . ?
O5 Cu2 N6 C27 13.1(2) . . . . ?
N5 Cu2 N6 C27 -178.4(2) . . . . ?
N4 Cu2 N6 C27 -153.6(2) . . . . ?
C14 N1 C1 O1 -2.2(4) . . . . ?
Cu1 N1 C1 O1 -172.5(2) . . . . ?
C14 N1 C1 C2 178.4(2) . . . . ?
Cu1 N1 C1 C2 8.1(3) . . . . ?
C6 N2 C2 C3 1.7(4) . . . . ?
Cu1 N2 C2 C3 177.35(19) . . . . ?
C6 N2 C2 C1 -177.5(2) . . . . ?
Cu1 N2 C2 C1 -1.8(3) . . . . ?
O1 C1 C2 N2 176.3(2) . . . . ?
N1 C1 C2 N2 -4.2(3) . . . . ?
O1 C1 C2 C3 -2.8(4) . . . . ?
N1 C1 C2 C3 176.7(2) . . . . ?
N2 C2 C3 C4 -0.6(4) . . . . ?
C1 C2 C3 C4 178.5(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C2 N2 C6 C5 -1.2(4) . . . . ?
Cu1 N2 C6 C5 -176.89(18) . . . . ?
C2 N2 C6 C7 178.2(2) . . . . ?
Cu1 N2 C6 C7 2.5(3) . . . . ?
C4 C5 C6 N2 -0.2(4) . . . . ?
C4 C5 C6 C7 -179.6(2) . . . . ?
C8 N3 C7 O2 -0.9(4) . . . . ?
Cu1 N3 C7 O2 171.1(2) . . . . ?
C8 N3 C7 C6 177.9(2) . . . . ?
Cu1 N3 C7 C6 -10.0(3) . . . . ?
N2 C6 C7 O2 -175.8(2) . . . . ?
C5 C6 C7 O2 3.6(4) . . . . ?
N2 C6 C7 N3 5.2(3) . . . . ?
C5 C6 C7 N3 -175.4(2) . . . . ?
C7 N3 C8 C13 -141.3(2) . . . . ?
Cu1 N3 C8 C13 47.6(3) . . . . ?
C7 N3 C8 C9 40.8(3) . . . . ?
Cu1 N3 C8 C9 -130.2(2) . . . . ?
C13 C8 C9 C10 1.3(4) . . . . ?
N3 C8 C9 C10 179.1(2) . . . . ?
C8 C9 C10 C11 0.2(4) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C8 1.1(4) . . . . ?
C9 C8 C13 C12 -1.9(4) . . . . ?
N3 C8 C13 C12 -179.9(2) . . . . ?
C1 N1 C14 C15 -49.4(3) . . . . ?
Cu1 N1 C14 C15 119.8(2) . . . . ?
C1 N1 C14 C19 132.4(2) . . . . ?
Cu1 N1 C14 C19 -58.3(3) . . . . ?
C19 C14 C15 C16 -0.4(4) . . . . ?
N1 C14 C15 C16 -178.5(2) . . . . ?
C14 C15 C16 C17 0.3(4) . . . . ?
C15 C16 C17 C18 -0.4(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C15 C14 C19 C18 0.5(4) . . . . ?
N1 C14 C19 C18 178.8(2) . . . . ?
C17 C18 C19 C14 -0.6(4) . . . . ?
C33 N4 C20 O3 -2.2(4) . . . . ?
Cu2 N4 C20 O3 -174.6(2) . . . . ?
C33 N4 C20 C21 179.4(2) . . . . ?
Cu2 N4 C20 C21 7.0(3) . . . . ?
C25 N5 C21 C22 0.0(4) . . . . ?
Cu2 N5 C21 C22 174.88(18) . . . . ?
C25 N5 C21 C20 179.6(2) . . . . ?
Cu2 N5 C21 C20 -5.5(3) . . . . ?
O3 C20 C21 N5 -179.8(2) . . . . ?
N4 C20 C21 N5 -1.2(3) . . . . ?
O3 C20 C21 C22 -0.1(4) . . . . ?
N4 C20 C21 C22 178.5(2) . . . . ?
N5 C21 C22 C23 0.1(4) . . . . ?
C20 C21 C22 C23 -179.5(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C21 N5 C25 C24 -0.2(4) . . . . ?
Cu2 N5 C25 C24 -175.07(18) . . . . ?
C21 N5 C25 C26 -179.9(2) . . . . ?
Cu2 N5 C25 C26 5.2(3) . . . . ?
C23 C24 C25 N5 0.3(4) . . . . ?
C23 C24 C25 C26 180.0(2) . . . . ?
C27 N6 C26 O4 0.5(4) . . . . ?
Cu2 N6 C26 O4 176.0(2) . . . . ?
C27 N6 C26 C25 179.1(2) . . . . ?
Cu2 N6 C26 C25 -5.3(2) . . . . ?
N5 C25 C26 O4 179.1(2) . . . . ?
C24 C25 C26 O4 -0.6(4) . . . . ?
N5 C25 C26 N6 0.3(3) . . . . ?
C24 C25 C26 N6 -179.4(2) . . . . ?
C26 N6 C27 C32 -133.7(2) . . . . ?
Cu2 N6 C27 C32 51.3(3) . . . . ?
C26 N6 C27 C28 48.0(3) . . . . ?
Cu2 N6 C27 C28 -127.0(2) . . . . ?
C32 C27 C28 C29 1.7(4) . . . . ?
N6 C27 C28 C29 -180.0(2) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C30 C31 C32 0.7(4) . . . . ?
C30 C31 C32 C27 0.7(4) . . . . ?
C28 C27 C32 C31 -1.9(4) . . . . ?
N6 C27 C32 C31 179.7(2) . . . . ?
C20 N4 C33 C38 127.6(2) . . . . ?
Cu2 N4 C33 C38 -60.5(3) . . . . ?
C20 N4 C33 C34 -57.3(3) . . . . ?
Cu2 N4 C33 C34 114.6(2) . . . . ?
C38 C33 C34 C35 0.2(4) . . . . ?
N4 C33 C34 C35 -174.9(2) . . . . ?
C33 C34 C35 C36 -1.3(4) . . . . ?
C34 C35 C36 C37 1.1(4) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C34 C33 C38 C37 1.3(4) . . . . ?
N4 C33 C38 C37 176.5(2) . . . . ?
C36 C37 C38 C33 -1.5(4) . . . . ?
C45 N7 C39 C40 171.5(2) . . . . ?
C43 N7 C39 C40 50.8(3) . . . . ?
C41 N7 C39 C40 -67.6(3) . . . . ?
C45 N7 C41 C42 -51.9(3) . . . . ?
C39 N7 C41 C42 -170.6(2) . . . . ?
C43 N7 C41 C42 68.2(3) . . . . ?
C45 N7 C43 C44 -61.6(3) . . . . ?
C39 N7 C43 C44 58.1(3) . . . . ?
C41 N7 C43 C44 177.0(2) . . . . ?
C39 N7 C45 C46 62.6(3) . . . . ?
C43 N7 C45 C46 -175.2(2) . . . . ?
C41 N7 C45 C46 -56.3(3) . . . . ?
C48 N8 C47 O6 2.1(7) . . . . ?
C49 N8 C47 O6 178.4(5) . . . . ?
C51 N9 C50 O7 -1.8(5) . . . . ?
C52 N9 C50 O7 179.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         1.276
_refine_diff_density_min         -1.229
_refine_diff_density_rms         0.077
####################################################################### 
# 
# 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 1590001'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(NNN-iPr-ligand)-OH](Me4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H38 Cu N3 O3, C4 H12 N'
_chemical_formula_sum            'C35 H50 Cu N4 O3'
_chemical_formula_weight         638.33

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   13.63106(16)
_cell_length_b                   17.20745(19)
_cell_length_c                   14.4003(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.1073(13)
_cell_angle_gamma                90.00
_cell_volume                     3314.41(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7644
_cell_measurement_theta_min      3.1620
_cell_measurement_theta_max      72.0770

_exptl_crystal_description       prism
_exptl_crystal_colour            purple-blue
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1364
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7811
_exptl_absorpt_correction_T_max  0.9407
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12627
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.05
_diffrn_reflns_theta_max         70.00
_reflns_number_total             6261
_reflns_number_gt                5666
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT420_Complex5            
;
PROBLEM:  D-H Without Acceptor       O3     --  H3B    ...     Please Check 
RESPONSE: There is no strong H bond acceptor (O/N) in an appropriate position 
          for the hydrogen atom of -OH group in this structure. Therefore, the
          hydrogen atom 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     
'calc w=1/[σ²(Fo²)+(0.0476P)²+1.5983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6261
_refine_ls_number_parameters     388
_refine_ls_number_restraints     234
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0894
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.180
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.676284(17) 0.652531(14) 0.747675(17) 0.01477(9) Uani 1 1 d . . .
O1 O 0.45740(9) 0.59323(7) 0.89506(9) 0.0225(3) Uani 1 1 d . . .
O2 O 0.96729(9) 0.61573(7) 0.87771(9) 0.0212(3) Uani 1 1 d . . .
N1 N 0.53813(11) 0.64148(8) 0.77829(10) 0.0166(3) Uani 1 1 d . . .
N2 N 0.70863(11) 0.60302(8) 0.86980(10) 0.0161(3) Uani 1 1 d . . .
N3 N 0.82754(10) 0.66175(8) 0.77207(10) 0.0154(3) Uani 1 1 d . . .
C1 C 0.53234(13) 0.60617(10) 0.85994(12) 0.0171(3) Uani 1 1 d . . .
C2 C 0.63460(13) 0.58151(10) 0.91283(12) 0.0163(3) Uani 1 1 d . . .
C3 C 0.65535(14) 0.54183(10) 0.99839(13) 0.0195(3) Uani 1 1 d . . .
H3A H 0.6034 0.5262 1.0298 0.023 Uiso 1 1 calc R . .
C4 C 0.75511(14) 0.52584(10) 1.03632(12) 0.0196(4) Uani 1 1 d . . .
H4A H 0.7716 0.4988 1.0948 0.024 Uiso 1 1 calc R . .
C5 C 0.83128(13) 0.54876(10) 0.99002(12) 0.0189(3) Uani 1 1 d . . .
H5A H 0.8993 0.5373 1.0157 0.023 Uiso 1 1 calc R . .
C6 C 0.80461(13) 0.58866(9) 0.90550(12) 0.0161(3) Uani 1 1 d . . .
C7 C 0.87570(13) 0.62335(10) 0.84819(12) 0.0163(3) Uani 1 1 d . . .
C8 C 0.88693(12) 0.70469(10) 0.71842(12) 0.0153(3) Uani 1 1 d U . .
C9 C 0.94686(12) 0.66576(10) 0.66369(12) 0.0164(3) Uani 1 1 d U . .
C10 C 1.00676(13) 0.71003(10) 0.61534(12) 0.0189(3) Uani 1 1 d U . .
H10A H 1.0486 0.6845 0.5793 0.023 Uiso 1 1 calc R . .
C11 C 1.00635(13) 0.79054(11) 0.61883(13) 0.0198(3) Uani 1 1 d U . .
H11A H 1.0483 0.8197 0.5862 0.024 Uiso 1 1 calc R . .
C12 C 0.94445(13) 0.82837(10) 0.67008(12) 0.0185(3) Uani 1 1 d U . .
H12A H 0.9431 0.8836 0.6709 0.022 Uiso 1 1 calc R . .
C13 C 0.88385(12) 0.78681(10) 0.72070(12) 0.0168(3) Uani 1 1 d U . .
C14 C 0.81691(14) 0.82897(10) 0.77781(13) 0.0207(3) Uani 1 1 d U . .
H14A H 0.7510 0.8015 0.7662 0.025 Uiso 1 1 calc R . .
C15 C 0.79666(15) 0.91423(11) 0.74876(14) 0.0257(4) Uani 1 1 d U . .
H15A H 0.7701 0.9171 0.6806 0.039 Uiso 1 1 calc R . .
H15B H 0.8591 0.9438 0.7638 0.039 Uiso 1 1 calc R . .
H15C H 0.7479 0.9362 0.7834 0.039 Uiso 1 1 calc R . .
C16 C 0.85852(16) 0.82547(12) 0.88436(14) 0.0275(4) Uani 1 1 d U . .
H16A H 0.8716 0.7712 0.9036 0.041 Uiso 1 1 calc R . .
H16B H 0.8097 0.8478 0.9187 0.041 Uiso 1 1 calc R . .
H16C H 0.9209 0.8552 0.8990 0.041 Uiso 1 1 calc R . .
C17 C 0.94267(13) 0.57762(10) 0.65440(13) 0.0194(3) Uani 1 1 d U . .
H17A H 0.9366 0.5558 0.7174 0.023 Uiso 1 1 calc R . .
C18 C 0.84997(14) 0.55225(11) 0.58263(14) 0.0256(4) Uani 1 1 d U . .
H18A H 0.7900 0.5745 0.6004 0.038 Uiso 1 1 calc R . .
H18B H 0.8452 0.4954 0.5822 0.038 Uiso 1 1 calc R . .
H18C H 0.8555 0.5706 0.5194 0.038 Uiso 1 1 calc R . .
C19 C 1.03678(14) 0.54293(11) 0.62750(14) 0.0249(4) Uani 1 1 d U . .
H19A H 1.0957 0.5592 0.6737 0.037 Uiso 1 1 calc R . .
H19B H 1.0428 0.5613 0.5644 0.037 Uiso 1 1 calc R . .
H19C H 1.0321 0.4861 0.6271 0.037 Uiso 1 1 calc R . .
C20 C 0.44750(13) 0.66822(10) 0.72067(12) 0.0170(3) Uani 1 1 d U . .
C21 C 0.37677(13) 0.61497(10) 0.67379(12) 0.0183(3) Uani 1 1 d U . .
C22 C 0.29015(13) 0.64374(11) 0.61597(13) 0.0202(3) Uani 1 1 d U . .
H22A H 0.2416 0.6084 0.5840 0.024 Uiso 1 1 calc R . .
C23 C 0.27398(13) 0.72307(11) 0.60445(13) 0.0222(3) Uani 1 1 d U . .
H23A H 0.2142 0.7417 0.5659 0.027 Uiso 1 1 calc R . .
C24 C 0.34532(14) 0.77495(11) 0.64942(13) 0.0222(3) Uani 1 1 d U . .
H24A H 0.3342 0.8292 0.6407 0.027 Uiso 1 1 calc R . .
C25 C 0.43339(13) 0.74883(10) 0.70745(13) 0.0196(3) Uani 1 1 d U . .
C26 C 0.51449(14) 0.80512(10) 0.75367(14) 0.0227(3) Uani 1 1 d U . .
H26A H 0.5800 0.7808 0.7490 0.027 Uiso 1 1 calc R . .
C27 C 0.51070(15) 0.88369(11) 0.70334(15) 0.0279(4) Uani 1 1 d U . .
H27A H 0.5109 0.8754 0.6361 0.042 Uiso 1 1 calc R . .
H27B H 0.5692 0.9147 0.7316 0.042 Uiso 1 1 calc R . .
H27C H 0.4496 0.9113 0.7101 0.042 Uiso 1 1 calc R . .
C28 C 0.51483(16) 0.81601(12) 0.85932(15) 0.0285(4) Uani 1 1 d U . .
H28A H 0.5176 0.7651 0.8902 0.043 Uiso 1 1 calc R . .
H28B H 0.4538 0.8432 0.8672 0.043 Uiso 1 1 calc R . .
H28C H 0.5733 0.8467 0.8882 0.043 Uiso 1 1 calc R . .
C29 C 0.39626(14) 0.52773(11) 0.67911(14) 0.0242(3) Uani 1 1 d U . .
H29A H 0.4570 0.5186 0.7292 0.029 Uiso 1 1 calc R . .
C30 C 0.4194(2) 0.49920(13) 0.58551(18) 0.0402(5) Uani 1 1 d U . .
H30A H 0.4749 0.5294 0.5698 0.060 Uiso 1 1 calc R . .
H30B H 0.3602 0.5057 0.5354 0.060 Uiso 1 1 calc R . .
H30C H 0.4380 0.4441 0.5911 0.060 Uiso 1 1 calc R . .
C31 C 0.31067(17) 0.48143(12) 0.70567(17) 0.0343(4) Uani 1 1 d U . .
H31A H 0.2971 0.5004 0.7661 0.051 Uiso 1 1 calc R . .
H31B H 0.3290 0.4263 0.7116 0.051 Uiso 1 1 calc R . .
H31C H 0.2507 0.4877 0.6564 0.051 Uiso 1 1 calc R . .
N4 N 0.29925(11) 0.21627(9) 0.58206(11) 0.0210(3) Uani 1 1 d U . .
C32 C 0.20960(17) 0.26625(15) 0.5533(2) 0.0440(5) Uani 1 1 d U . .
H32A H 0.2015 0.2997 0.6063 0.066 Uiso 1 1 calc R . .
H32B H 0.1502 0.2334 0.5353 0.066 Uiso 1 1 calc R . .
H32C H 0.2180 0.2985 0.4993 0.066 Uiso 1 1 calc R . .
C33 C 0.38967(14) 0.26640(11) 0.60731(15) 0.0257(4) Uani 1 1 d U . .
H33A H 0.3831 0.2997 0.6610 0.038 Uiso 1 1 calc R . .
H33B H 0.3962 0.2989 0.5529 0.038 Uiso 1 1 calc R . .
H33C H 0.4492 0.2336 0.6246 0.038 Uiso 1 1 calc R . .
C34 C 0.28883(18) 0.16732(13) 0.66471(15) 0.0334(4) Uani 1 1 d U . .
H34A H 0.2817 0.2008 0.7180 0.050 Uiso 1 1 calc R . .
H34B H 0.3484 0.1347 0.6826 0.050 Uiso 1 1 calc R . .
H34C H 0.2295 0.1342 0.6479 0.050 Uiso 1 1 calc R . .
C35 C 0.31012(15) 0.16565(11) 0.50004(13) 0.0237(4) Uani 1 1 d U . .
H35A H 0.3168 0.1983 0.4458 0.035 Uiso 1 1 calc R . .
H35B H 0.2509 0.1325 0.4831 0.035 Uiso 1 1 calc R . .
H35C H 0.3697 0.1330 0.5175 0.035 Uiso 1 1 calc R . .
O3 O 0.64529(9) 0.68444(8) 0.62043(9) 0.0243(3) Uani 1 1 d . . .
H3B H 0.5831 0.6831 0.6014 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.8812(13) . ?
Cu1 N2 1.9272(15) . ?
Cu1 N1 2.0240(14) . ?
Cu1 N3 2.0299(14) . ?
O1 C1 1.244(2) . ?
O2 C7 1.246(2) . ?
N1 C1 1.339(2) . ?
N1 C20 1.425(2) . ?
N2 C6 1.333(2) . ?
N2 C2 1.334(2) . ?
N3 C7 1.339(2) . ?
N3 C8 1.428(2) . ?
C1 C2 1.515(2) . ?
C2 C3 1.389(2) . ?
C3 C4 1.392(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.384(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.512(2) . ?
C8 C9 1.409(2) . ?
C8 C13 1.414(2) . ?
C9 C10 1.397(2) . ?
C9 C17 1.523(2) . ?
C10 C11 1.386(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.399(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.525(2) . ?
C14 C16 1.531(3) . ?
C14 C15 1.536(2) . ?
C14 H14A 1.0000 . ?
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 C19 1.531(2) . ?
C17 C18 1.534(3) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.405(3) . ?
C20 C25 1.408(2) . ?
C21 C22 1.398(3) . ?
C21 C29 1.524(2) . ?
C22 C23 1.388(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.398(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.523(3) . ?
C26 C27 1.530(3) . ?
C26 C28 1.532(3) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.521(3) . ?
C29 C30 1.523(3) . ?
C29 H29A 1.0000 . ?
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 C32 1.486(3) . ?
N4 C34 1.487(3) . ?
N4 C33 1.491(2) . ?
N4 C35 1.498(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
O3 H3B 0.8400 . ?

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 170.67(6) . . ?
O3 Cu1 N1 101.29(6) . . ?
N2 Cu1 N1 79.55(6) . . ?
O3 Cu1 N3 100.13(6) . . ?
N2 Cu1 N3 80.24(6) . . ?
N1 Cu1 N3 157.86(6) . . ?
C1 N1 C20 117.80(14) . . ?
C1 N1 Cu1 116.65(12) . . ?
C20 N1 Cu1 125.55(11) . . ?
C6 N2 C2 122.90(15) . . ?
C6 N2 Cu1 117.96(12) . . ?
C2 N2 Cu1 119.07(12) . . ?
C7 N3 C8 117.30(14) . . ?
C7 N3 Cu1 115.13(11) . . ?
C8 N3 Cu1 127.56(11) . . ?
O1 C1 N1 129.04(17) . . ?
O1 C1 C2 119.58(15) . . ?
N1 C1 C2 111.37(14) . . ?
N2 C2 C3 120.35(16) . . ?
N2 C2 C1 113.20(15) . . ?
C3 C2 C1 126.44(16) . . ?
C2 C3 C4 117.50(16) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C3 C4 C5 121.17(16) . . ?
C3 C4 H4A 119.4 . . ?
C5 C4 H4A 119.4 . . ?
C6 C5 C4 117.85(16) . . ?
C6 C5 H5A 121.1 . . ?
C4 C5 H5A 121.1 . . ?
N2 C6 C5 120.21(16) . . ?
N2 C6 C7 113.63(15) . . ?
C5 C6 C7 126.07(16) . . ?
O2 C7 N3 129.24(16) . . ?
O2 C7 C6 118.54(15) . . ?
N3 C7 C6 112.16(14) . . ?
C9 C8 C13 120.73(15) . . ?
C9 C8 N3 120.46(15) . . ?
C13 C8 N3 118.82(15) . . ?
C10 C9 C8 118.49(16) . . ?
C10 C9 C17 121.01(15) . . ?
C8 C9 C17 120.44(15) . . ?
C11 C10 C9 121.35(16) . . ?
C11 C10 H10A 119.3 . . ?
C9 C10 H10A 119.3 . . ?
C12 C11 C10 119.72(16) . . ?
C12 C11 H11A 120.1 . . ?
C10 C11 H11A 120.1 . . ?
C11 C12 C13 121.24(16) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 118.40(16) . . ?
C12 C13 C14 120.84(15) . . ?
C8 C13 C14 120.76(15) . . ?
C13 C14 C16 112.16(15) . . ?
C13 C14 C15 113.73(15) . . ?
C16 C14 C15 108.85(15) . . ?
C13 C14 H14A 107.3 . . ?
C16 C14 H14A 107.3 . . ?
C15 C14 H14A 107.3 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C9 C17 C19 113.05(15) . . ?
C9 C17 C18 110.79(15) . . ?
C19 C17 C18 109.89(15) . . ?
C9 C17 H17A 107.6 . . ?
C19 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.95(16) . . ?
C21 C20 N1 120.45(15) . . ?
C25 C20 N1 118.50(16) . . ?
C22 C21 C20 118.55(16) . . ?
C22 C21 C29 119.87(16) . . ?
C20 C21 C29 121.43(16) . . ?
C23 C22 C21 121.07(17) . . ?
C23 C22 H22A 119.5 . . ?
C21 C22 H22A 119.5 . . ?
C24 C23 C22 119.80(17) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C23 C24 C25 121.12(17) . . ?
C23 C24 H24A 119.4 . . ?
C25 C24 H24A 119.4 . . ?
C24 C25 C20 118.46(17) . . ?
C24 C25 C26 121.61(16) . . ?
C20 C25 C26 119.91(16) . . ?
C25 C26 C27 113.55(16) . . ?
C25 C26 C28 112.02(15) . . ?
C27 C26 C28 110.83(16) . . ?
C25 C26 H26A 106.7 . . ?
C27 C26 H26A 106.7 . . ?
C28 C26 H26A 106.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 110.67(18) . . ?
C31 C29 C21 113.20(15) . . ?
C30 C29 C21 109.68(16) . . ?
C31 C29 H29A 107.7 . . ?
C30 C29 H29A 107.7 . . ?
C21 C29 H29A 107.7 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 N4 C34 110.51(18) . . ?
C32 N4 C33 109.26(16) . . ?
C34 N4 C33 109.54(15) . . ?
C32 N4 C35 108.52(16) . . ?
C34 N4 C35 109.93(15) . . ?
C33 N4 C35 109.04(14) . . ?
N4 C32 H32A 109.5 . . ?
N4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
N4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N4 C33 H33A 109.5 . . ?
N4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 H34A 109.5 . . ?
N4 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N4 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C35 H35A 109.5 . . ?
N4 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N4 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Cu1 O3 H3B 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
O3 Cu1 N1 C1 168.72(12) . . . . ?
N2 Cu1 N1 C1 -1.82(12) . . . . ?
N3 Cu1 N1 C1 -26.2(2) . . . . ?
O3 Cu1 N1 C20 -11.51(15) . . . . ?
N2 Cu1 N1 C20 177.95(15) . . . . ?
N3 Cu1 N1 C20 153.58(15) . . . . ?
O3 Cu1 N2 C6 84.6(4) . . . . ?
N1 Cu1 N2 C6 -179.32(13) . . . . ?
N3 Cu1 N2 C6 -8.40(12) . . . . ?
O3 Cu1 N2 C2 -92.3(4) . . . . ?
N1 Cu1 N2 C2 3.69(12) . . . . ?
N3 Cu1 N2 C2 174.62(13) . . . . ?
O3 Cu1 N3 C7 -162.43(12) . . . . ?
N2 Cu1 N3 C7 8.11(12) . . . . ?
N1 Cu1 N3 C7 32.4(2) . . . . ?
O3 Cu1 N3 C8 18.33(15) . . . . ?
N2 Cu1 N3 C8 -171.14(15) . . . . ?
N1 Cu1 N3 C8 -146.82(15) . . . . ?
C20 N1 C1 O1 -0.8(3) . . . . ?
Cu1 N1 C1 O1 179.03(15) . . . . ?
C20 N1 C1 C2 -179.85(14) . . . . ?
Cu1 N1 C1 C2 -0.06(18) . . . . ?
C6 N2 C2 C3 -0.4(3) . . . . ?
Cu1 N2 C2 C3 176.39(12) . . . . ?
C6 N2 C2 C1 178.45(15) . . . . ?
Cu1 N2 C2 C1 -4.72(19) . . . . ?
O1 C1 C2 N2 -176.26(15) . . . . ?
N1 C1 C2 N2 2.9(2) . . . . ?
O1 C1 C2 C3 2.6(3) . . . . ?
N1 C1 C2 C3 -178.27(16) . . . . ?
N2 C2 C3 C4 -0.1(2) . . . . ?
C1 C2 C3 C4 -178.79(16) . . . . ?
C2 C3 C4 C5 -0.1(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C2 N2 C6 C5 1.0(3) . . . . ?
Cu1 N2 C6 C5 -175.82(12) . . . . ?
C2 N2 C6 C7 -175.87(15) . . . . ?
Cu1 N2 C6 C7 7.27(19) . . . . ?
C4 C5 C6 N2 -1.1(2) . . . . ?
C4 C5 C6 C7 175.38(16) . . . . ?
C8 N3 C7 O2 -4.2(3) . . . . ?
Cu1 N3 C7 O2 176.45(15) . . . . ?
C8 N3 C7 C6 172.90(14) . . . . ?
Cu1 N3 C7 C6 -6.42(17) . . . . ?
N2 C6 C7 O2 177.26(15) . . . . ?
C5 C6 C7 O2 0.6(3) . . . . ?
N2 C6 C7 N3 -0.2(2) . . . . ?
C5 C6 C7 N3 -176.91(16) . . . . ?
C7 N3 C8 C9 70.6(2) . . . . ?
Cu1 N3 C8 C9 -110.21(16) . . . . ?
C7 N3 C8 C13 -109.92(18) . . . . ?
Cu1 N3 C8 C13 69.3(2) . . . . ?
C13 C8 C9 C10 3.0(3) . . . . ?
N3 C8 C9 C10 -177.49(15) . . . . ?
C13 C8 C9 C17 -174.42(16) . . . . ?
N3 C8 C9 C17 5.1(2) . . . . ?
C8 C9 C10 C11 -1.4(3) . . . . ?
C17 C9 C10 C11 176.01(17) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C10 C11 C12 C13 1.7(3) . . . . ?
C11 C12 C13 C8 -0.1(3) . . . . ?
C11 C12 C13 C14 179.27(16) . . . . ?
C9 C8 C13 C12 -2.3(3) . . . . ?
N3 C8 C13 C12 178.21(15) . . . . ?
C9 C8 C13 C14 178.36(15) . . . . ?
N3 C8 C13 C14 -1.2(2) . . . . ?
C12 C13 C14 C16 -105.09(19) . . . . ?
C8 C13 C14 C16 74.3(2) . . . . ?
C12 C13 C14 C15 19.0(2) . . . . ?
C8 C13 C14 C15 -161.69(16) . . . . ?
C10 C9 C17 C19 25.1(2) . . . . ?
C8 C9 C17 C19 -157.51(16) . . . . ?
C10 C9 C17 C18 -98.71(19) . . . . ?
C8 C9 C17 C18 78.6(2) . . . . ?
C1 N1 C20 C21 -70.0(2) . . . . ?
Cu1 N1 C20 C21 110.28(16) . . . . ?
C1 N1 C20 C25 113.77(18) . . . . ?
Cu1 N1 C20 C25 -66.0(2) . . . . ?
C25 C20 C21 C22 -2.1(3) . . . . ?
N1 C20 C21 C22 -178.29(15) . . . . ?
C25 C20 C21 C29 173.37(16) . . . . ?
N1 C20 C21 C29 -2.8(2) . . . . ?
C20 C21 C22 C23 0.2(3) . . . . ?
C29 C21 C22 C23 -175.30(16) . . . . ?
C21 C22 C23 C24 1.2(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C23 C24 C25 C20 -1.1(3) . . . . ?
C23 C24 C25 C26 177.18(17) . . . . ?
C21 C20 C25 C24 2.5(3) . . . . ?
N1 C20 C25 C24 178.76(16) . . . . ?
C21 C20 C25 C26 -175.76(16) . . . . ?
N1 C20 C25 C26 0.5(2) . . . . ?
C24 C25 C26 C27 -22.1(2) . . . . ?
C20 C25 C26 C27 156.08(17) . . . . ?
C24 C25 C26 C28 104.4(2) . . . . ?
C20 C25 C26 C28 -77.4(2) . . . . ?
C22 C21 C29 C31 -54.6(2) . . . . ?
C20 C21 C29 C31 129.98(19) . . . . ?
C22 C21 C29 C30 69.5(2) . . . . ?
C20 C21 C29 C30 -105.9(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        70.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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 1590002'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(NNN-iPr-ligand)(CN)(THF)](Me4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H45 Cu N4 O3, C4 H12 N'
_chemical_formula_sum            'C40 H57 Cu N5 O3'
_chemical_formula_weight         719.45

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.7968(3)
_cell_length_b                   16.0879(3)
_cell_length_c                   12.1844(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.318(3)
_cell_angle_gamma                90.00
_cell_volume                     1957.87(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9249
_cell_measurement_theta_min      4.4070
_cell_measurement_theta_max      73.3400

_exptl_crystal_description       block
_exptl_crystal_colour            purple-blue
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7686
_exptl_absorpt_correction_T_max  0.8422
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13448
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.92
_diffrn_reflns_theta_max         73.50
_reflns_number_total             6414
_reflns_number_gt                6259
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT090_Complex6            
;
PROBLEM:  Poor Data / Parameter Ratio (Zmax > 18) ........       7.66 Note 
RESPONSE: This problem is derived from the treatment of the four isopropyl 
          groups on the two phenyl rings of NNN-ligand as disordered model.
          The temperature factors of all the atoms of whole molecule were
          avaraged by using the DELU/SIMU commands with the aim to obtain a 
          set of sucessful temperature factors for publication, which could 
          lead to the decreasing of data/parameter ratio of the collected 
          X-ray data. 
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT230_Complex6            
;
PROBLEM:  Hirshfeld Test Diff for  O3       --C36       ..        6.0 s.u.   
RESPONSE: The coordinated THF molecule was tried to be treated as disordered 
          model, but the following refinement gave the occupancies of original
          molecule and the disordered molecule as 90% and 10%. The latter was
          thought too low to be considered. Therefore, this THF molecule was 
          finally NOT treated as disordered model and the temperature factors
          of its atoms were restrained by using commands of DELU and SIMU.
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.6828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(2)
_refine_ls_number_reflns         6414
_refine_ls_number_parameters     534
_refine_ls_number_restraints     751
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.31598(3) 0.43415(2) 0.01903(2) 0.02220(10) Uani 1 1 d U . .
O1 O 0.70178(17) 0.41334(13) 0.26047(15) 0.0311(4) Uani 1 1 d U B .
O2 O 0.26176(18) 0.44603(16) -0.33314(14) 0.0376(5) Uani 1 1 d U B .
N1 N 0.47320(18) 0.43862(16) 0.17829(14) 0.0215(3) Uani 1 1 d U B .
N2 N 0.46500(19) 0.42077(14) -0.03146(16) 0.0214(4) Uani 1 1 d U B .
N3 N 0.2221(2) 0.45117(13) -0.15873(16) 0.0238(4) Uani 1 1 d U B .
C1 C 0.5923(2) 0.41972(15) 0.17625(19) 0.0226(5) Uani 1 1 d U . .
C2 C 0.5871(2) 0.41014(15) 0.0507(2) 0.0228(5) Uani 1 1 d U B .
C3 C 0.6957(3) 0.39749(17) 0.0184(2) 0.0279(5) Uani 1 1 d U . .
H3A H 0.7831 0.3894 0.0765 0.033 Uiso 1 1 calc R B .
C4 C 0.6720(3) 0.39707(19) -0.1023(2) 0.0328(6) Uani 1 1 d U B .
H4A H 0.7443 0.3886 -0.1273 0.039 Uiso 1 1 calc R . .
C5 C 0.5443(3) 0.40891(18) -0.1859(2) 0.0314(6) Uani 1 1 d U . .
H5A H 0.5281 0.4087 -0.2682 0.038 Uiso 1 1 calc R B .
C6 C 0.4401(2) 0.42114(17) -0.1472(2) 0.0248(5) Uani 1 1 d U B .
C7 C 0.2958(2) 0.4404(2) -0.22361(19) 0.0262(4) Uani 1 1 d U . .
C8 C 0.0859(3) 0.47518(17) -0.2186(2) 0.0255(5) Uani 1 1 d U . .
C9 C -0.0140(3) 0.41477(17) -0.2654(2) 0.0284(5) Uani 1 1 d U A .
C10 C -0.1465(2) 0.4396(2) -0.3243(2) 0.0344(5) Uani 1 1 d U . .
H10A H -0.2143 0.3988 -0.3571 0.041 Uiso 1 1 calc R B .
C11 C -0.1803(3) 0.5232(2) -0.3354(3) 0.0416(7) Uani 1 1 d U B .
H11A H -0.2706 0.5398 -0.3768 0.050 Uiso 1 1 calc R . .
C12 C -0.0816(3) 0.5825(2) -0.2858(3) 0.0429(7) Uani 1 1 d U . .
H12A H -0.1054 0.6397 -0.2922 0.051 Uiso 1 1 calc R B .
C13 C 0.0517(3) 0.5599(2) -0.2270(3) 0.0355(6) Uani 1 1 d U A .
C14 C 0.1568(3) 0.6265(2) -0.1750(3) 0.0473(6) Uani 0.577(8) 1 d PU A 1
H14A H 0.2351 0.5997 -0.1117 0.057 Uiso 0.577(8) 1 calc PR A 1
C15 C 0.1059(10) 0.6968(6) -0.1147(9) 0.0533(13) Uani 0.577(8) 1 d PU A 1
H15A H 0.0770 0.6726 -0.0545 0.080 Uiso 0.577(8) 1 calc PR A 1
H15B H 0.0302 0.7255 -0.1746 0.080 Uiso 0.577(8) 1 calc PR A 1
H15C H 0.1783 0.7366 -0.0769 0.080 Uiso 0.577(8) 1 calc PR A 1
C16 C 0.2047(8) 0.6593(5) -0.2655(8) 0.0540(12) Uani 0.577(8) 1 d PU A 1
H16A H 0.2351 0.6132 -0.3015 0.081 Uiso 0.577(8) 1 calc PR A 1
H16B H 0.2792 0.6978 -0.2279 0.081 Uiso 0.577(8) 1 calc PR A 1
H16C H 0.1314 0.6887 -0.3271 0.081 Uiso 0.577(8) 1 calc PR A 1
C17 C 0.0206(3) 0.32196(19) -0.2553(3) 0.0326(5) Uani 0.577(8) 1 d PU A 1
H17A H 0.1070 0.3147 -0.1859 0.039 Uiso 0.577(8) 1 calc PR A 1
C18 C -0.0870(8) 0.2696(7) -0.2311(7) 0.0359(11) Uani 0.577(8) 1 d PU A 1
H18A H -0.0982 0.2906 -0.1599 0.054 Uiso 0.577(8) 1 calc PR A 1
H18B H -0.0584 0.2113 -0.2188 0.054 Uiso 0.577(8) 1 calc PR A 1
H18C H -0.1723 0.2737 -0.2991 0.054 Uiso 0.577(8) 1 calc PR A 1
C19 C 0.0411(8) 0.2903(7) -0.3644(7) 0.0363(11) Uani 0.577(8) 1 d PU A 1
H19A H 0.1098 0.3238 -0.3778 0.054 Uiso 0.577(8) 1 calc PR A 1
H19B H -0.0432 0.2945 -0.4335 0.054 Uiso 0.577(8) 1 calc PR A 1
H19C H 0.0698 0.2321 -0.3523 0.054 Uiso 0.577(8) 1 calc PR A 1
C14' C 0.1568(3) 0.6265(2) -0.1750(3) 0.0473(6) Uani 0.423(8) 1 d PU A 2
H14B H 0.2453 0.5992 -0.1316 0.057 Uiso 0.423(8) 1 calc PR A 2
C15' C 0.1224(15) 0.6830(9) -0.0874(12) 0.0524(14) Uani 0.423(8) 1 d PU A 2
H15D H 0.1135 0.6488 -0.0242 0.079 Uiso 0.423(8) 1 calc PR A 2
H15E H 0.0378 0.7120 -0.1300 0.079 Uiso 0.423(8) 1 calc PR A 2
H15F H 0.1940 0.7238 -0.0527 0.079 Uiso 0.423(8) 1 calc PR A 2
C16' C 0.1679(11) 0.6834(7) -0.2809(11) 0.0522(13) Uani 0.423(8) 1 d PU A 2
H16D H 0.1860 0.6478 -0.3384 0.078 Uiso 0.423(8) 1 calc PR A 2
H16E H 0.2409 0.7236 -0.2477 0.078 Uiso 0.423(8) 1 calc PR A 2
H16F H 0.0834 0.7132 -0.3207 0.078 Uiso 0.423(8) 1 calc PR A 2
C17' C 0.0206(3) 0.32196(19) -0.2553(3) 0.0326(5) Uani 0.423(8) 1 d PU A 2
H17B H 0.1166 0.3159 -0.2011 0.039 Uiso 0.423(8) 1 calc PR A 2
C18' C -0.0635(12) 0.2722(10) -0.2036(10) 0.0355(12) Uani 0.423(8) 1 d PU A 2
H18D H -0.0509 0.2941 -0.1251 0.053 Uiso 0.423(8) 1 calc PR A 2
H18E H -0.0358 0.2138 -0.1964 0.053 Uiso 0.423(8) 1 calc PR A 2
H18F H -0.1581 0.2765 -0.2560 0.053 Uiso 0.423(8) 1 calc PR A 2
C19' C 0.0061(10) 0.2903(9) -0.3836(10) 0.0348(12) Uani 0.423(8) 1 d PU A 2
H19D H 0.0279 0.2310 -0.3799 0.052 Uiso 0.423(8) 1 calc PR A 2
H19E H 0.0676 0.3215 -0.4102 0.052 Uiso 0.423(8) 1 calc PR A 2
H19F H -0.0861 0.2990 -0.4397 0.052 Uiso 0.423(8) 1 calc PR A 2
C20 C 0.4707(2) 0.46128(16) 0.2912(2) 0.0234(4) Uani 1 1 d U . .
C21 C 0.4531(3) 0.40120(19) 0.3664(2) 0.0326(5) Uani 1 1 d U A .
C22 C 0.4485(3) 0.4269(3) 0.4751(2) 0.0368(5) Uani 1 1 d U . .
H22A H 0.4360 0.3867 0.5271 0.044 Uiso 1 1 calc R B .
C23 C 0.4620(3) 0.5095(2) 0.5073(2) 0.0355(6) Uani 1 1 d U B .
H23A H 0.4594 0.5260 0.5812 0.043 Uiso 1 1 calc R . .
C24 C 0.4793(3) 0.5684(2) 0.4321(2) 0.0332(5) Uani 1 1 d U . .
H24A H 0.4881 0.6252 0.4547 0.040 Uiso 1 1 calc R B .
C25 C 0.4839(3) 0.54577(19) 0.3237(2) 0.0289(5) Uani 1 1 d U A .
C26 C 0.5009(3) 0.6123(2) 0.2420(3) 0.0381(5) Uani 0.577(8) 1 d PU A 1
H26A H 0.5343 0.5830 0.1863 0.046 Uiso 0.577(8) 1 calc PR A 1
C27 C 0.3748(7) 0.6503(5) 0.1687(6) 0.0489(12) Uani 0.577(8) 1 d PU A 1
H27A H 0.3107 0.6069 0.1266 0.073 Uiso 0.577(8) 1 calc PR A 1
H27B H 0.3891 0.6876 0.1111 0.073 Uiso 0.577(8) 1 calc PR A 1
H27C H 0.3393 0.6820 0.2189 0.073 Uiso 0.577(8) 1 calc PR A 1
C28 C 0.6129(8) 0.6782(5) 0.3113(7) 0.0448(12) Uani 0.577(8) 1 d PU A 1
H28A H 0.6203 0.7198 0.2553 0.067 Uiso 0.577(8) 1 calc PR A 1
H28B H 0.6989 0.6497 0.3492 0.067 Uiso 0.577(8) 1 calc PR A 1
H28C H 0.5885 0.7057 0.3720 0.067 Uiso 0.577(8) 1 calc PR A 1
C29 C 0.4467(4) 0.3100(2) 0.3374(3) 0.0392(6) Uani 0.577(8) 1 d PU A 1
H29A H 0.4316 0.3017 0.2520 0.047 Uiso 0.577(8) 1 calc PR A 1
C30 C 0.3285(10) 0.2687(6) 0.3666(6) 0.0404(12) Uani 0.577(8) 1 d PU A 1
H30A H 0.2429 0.2933 0.3158 0.061 Uiso 0.577(8) 1 calc PR A 1
H30B H 0.3434 0.2787 0.4500 0.061 Uiso 0.577(8) 1 calc PR A 1
H30C H 0.3266 0.2087 0.3521 0.061 Uiso 0.577(8) 1 calc PR A 1
C31 C 0.5866(11) 0.2694(8) 0.4214(7) 0.0405(12) Uani 0.577(8) 1 d PU A 1
H31A H 0.6594 0.2935 0.4023 0.061 Uiso 0.577(8) 1 calc PR A 1
H31B H 0.5836 0.2092 0.4084 0.061 Uiso 0.577(8) 1 calc PR A 1
H31C H 0.6021 0.2808 0.5046 0.061 Uiso 0.577(8) 1 calc PR A 1
C26' C 0.5009(3) 0.6123(2) 0.2420(3) 0.0381(5) Uani 0.423(8) 1 d PU A 2
H26B H 0.4903 0.5854 0.1650 0.046 Uiso 0.423(8) 1 calc PR A 2
C27' C 0.3801(9) 0.6801(6) 0.2162(9) 0.0460(13) Uani 0.423(8) 1 d PU A 2
H27D H 0.3888 0.7236 0.1633 0.069 Uiso 0.423(8) 1 calc PR A 2
H27E H 0.3855 0.7051 0.2912 0.069 Uiso 0.423(8) 1 calc PR A 2
H27F H 0.2935 0.6521 0.1787 0.069 Uiso 0.423(8) 1 calc PR A 2
C28' C 0.6256(10) 0.6523(7) 0.2862(9) 0.0423(13) Uani 0.423(8) 1 d PU A 2
H28D H 0.6970 0.6111 0.3016 0.063 Uiso 0.423(8) 1 calc PR A 2
H28E H 0.6365 0.6812 0.3601 0.063 Uiso 0.423(8) 1 calc PR A 2
H28F H 0.6303 0.6927 0.2277 0.063 Uiso 0.423(8) 1 calc PR A 2
C29' C 0.4467(4) 0.3100(2) 0.3374(3) 0.0392(6) Uani 0.423(8) 1 d PU A 2
H29B H 0.4358 0.3097 0.2522 0.047 Uiso 0.423(8) 1 calc PR A 2
C30' C 0.3293(14) 0.2634(9) 0.3360(9) 0.0422(15) Uani 0.423(8) 1 d PU A 2
H30D H 0.3370 0.2053 0.3153 0.063 Uiso 0.423(8) 1 calc PR A 2
H30E H 0.2480 0.2877 0.2771 0.063 Uiso 0.423(8) 1 calc PR A 2
H30F H 0.3244 0.2660 0.4146 0.063 Uiso 0.423(8) 1 calc PR A 2
C31' C 0.5692(14) 0.2650(10) 0.3947(9) 0.0375(13) Uani 0.423(8) 1 d PU A 2
H31D H 0.5559 0.2067 0.3700 0.056 Uiso 0.423(8) 1 calc PR A 2
H31E H 0.5957 0.2685 0.4809 0.056 Uiso 0.423(8) 1 calc PR A 2
H31F H 0.6395 0.2892 0.3723 0.056 Uiso 0.423(8) 1 calc PR A 2
C32 C 0.1579(7) 0.4381(11) 0.0670(8) 0.0359(11) Uani 0.74(2) 1 d PU B 1
N4 N 0.0676(6) 0.4293(7) 0.0876(5) 0.0472(12) Uani 0.74(2) 1 d PU B 1
C32' C 0.177(2) 0.443(3) 0.064(3) 0.0392(14) Uani 0.26(2) 1 d PU B 2
N4' N 0.0804(16) 0.4635(16) 0.0976(13) 0.0419(15) Uani 0.26(2) 1 d PU B 2
O3 O 0.3222(3) 0.2701(2) 0.0120(2) 0.0642(7) Uani 1 1 d U . .
C33 C 0.2294(5) 0.2169(3) 0.0341(4) 0.0723(10) Uani 1 1 d U . .
H33A H 0.1488 0.2099 -0.0394 0.087 Uiso 1 1 calc R . .
H33B H 0.2014 0.2418 0.0954 0.087 Uiso 1 1 calc R . .
C34 C 0.2904(6) 0.1382(3) 0.0736(5) 0.0764(10) Uani 1 1 d U . .
H34A H 0.2264 0.0935 0.0330 0.092 Uiso 1 1 calc R . .
H34B H 0.3126 0.1328 0.1600 0.092 Uiso 1 1 calc R . .
C35 C 0.4116(6) 0.1285(3) 0.0495(6) 0.0769(10) Uani 1 1 d U . .
H35A H 0.3948 0.0977 -0.0251 0.092 Uiso 1 1 calc R . .
H35B H 0.4838 0.1008 0.1158 0.092 Uiso 1 1 calc R . .
C36 C 0.4419(6) 0.2194(3) 0.0390(5) 0.0750(10) Uani 1 1 d U . .
H36A H 0.5116 0.2384 0.1145 0.090 Uiso 1 1 calc R . .
H36B H 0.4772 0.2262 -0.0245 0.090 Uiso 1 1 calc R . .
N5 N 0.0131(2) 0.50681(18) 0.3659(2) 0.0372(5) Uani 1 1 d U . .
C37 C -0.0769(3) 0.5412(2) 0.2483(3) 0.0365(6) Uani 1 1 d U . .
H37A H -0.0366 0.5316 0.1897 0.055 Uiso 1 1 calc R . .
H37B H -0.0890 0.6010 0.2559 0.055 Uiso 1 1 calc R . .
H37C H -0.1641 0.5133 0.2225 0.055 Uiso 1 1 calc R . .
C38 C -0.0478(3) 0.5209(2) 0.4563(3) 0.0398(7) Uani 1 1 d U . .
H38A H -0.1346 0.4926 0.4311 0.060 Uiso 1 1 calc R . .
H38B H -0.0606 0.5806 0.4639 0.060 Uiso 1 1 calc R . .
H38C H 0.0119 0.4986 0.5331 0.060 Uiso 1 1 calc R . .
C39 C 0.1453(3) 0.5496(3) 0.4047(4) 0.0586(9) Uani 1 1 d U . .
H39A H 0.1853 0.5404 0.3458 0.088 Uiso 1 1 calc R . .
H39B H 0.2047 0.5271 0.4815 0.088 Uiso 1 1 calc R . .
H39C H 0.1328 0.6093 0.4125 0.088 Uiso 1 1 calc R . .
C40 C 0.0296(4) 0.4156(2) 0.3544(3) 0.0476(7) Uani 1 1 d U . .
H40A H 0.0693 0.4055 0.2954 0.071 Uiso 1 1 calc R . .
H40B H -0.0580 0.3884 0.3290 0.071 Uiso 1 1 calc R . .
H40C H 0.0884 0.3929 0.4312 0.071 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 C32' 1.78(2) . ?
Cu1 N2 1.9403(18) . ?
Cu1 C32 2.004(6) . ?
Cu1 N3 2.0313(19) . ?
Cu1 N1 2.0372(17) . ?
Cu1 O3 2.642(3) . ?
O1 C1 1.241(3) . ?
O2 C7 1.246(3) . ?
N1 C1 1.330(3) . ?
N1 C20 1.433(3) . ?
N2 C2 1.329(3) . ?
N2 C6 1.332(3) . ?
N3 C7 1.329(3) . ?
N3 C8 1.425(3) . ?
C1 C2 1.518(3) . ?
C2 C3 1.385(4) . ?
C3 C4 1.394(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.381(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.389(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.512(3) . ?
C8 C9 1.402(4) . ?
C8 C13 1.406(4) . ?
C9 C10 1.394(4) . ?
C9 C17 1.533(4) . ?
C10 C11 1.387(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.387(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.391(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.514(5) . ?
C14 C16 1.482(10) . ?
C14 C15 1.558(11) . ?
C14 H14A 1.0000 . ?
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 C19 1.516(10) . ?
C17 C18 1.552(10) . ?
C17 H17A 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C18' H18D 0.9800 . ?
C18' H18E 0.9800 . ?
C18' H18F 0.9800 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
C20 C21 1.394(4) . ?
C20 C25 1.408(4) . ?
C21 C22 1.405(4) . ?
C21 C29 1.505(4) . ?
C22 C23 1.379(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.389(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.519(4) . ?
C26 C27 1.449(7) . ?
C26 C28 1.588(8) . ?
C26 H26A 1.0000 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.593(10) . ?
C29 C31 1.606(11) . ?
C29 H29A 1.0000 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 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 . ?
C32 N4 1.105(7) . ?
C32' N4' 1.31(3) . ?
O3 C33 1.419(6) . ?
O3 C36 1.457(6) . ?
C33 C34 1.424(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.454(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.515(7) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
N5 C39 1.491(4) . ?
N5 C40 1.492(5) . ?
N5 C37 1.499(4) . ?
N5 C38 1.499(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 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C32' Cu1 N2 177.8(17) . . ?
C32' Cu1 C32 3(2) . . ?
N2 Cu1 C32 175.2(5) . . ?
C32' Cu1 N3 100.3(10) . . ?
N2 Cu1 N3 79.33(8) . . ?
C32 Cu1 N3 99.9(3) . . ?
C32' Cu1 N1 101.5(10) . . ?
N2 Cu1 N1 79.32(7) . . ?
C32 Cu1 N1 102.4(3) . . ?
N3 Cu1 N1 155.32(8) . . ?
C1 N1 C20 116.53(18) . . ?
C1 N1 Cu1 115.83(14) . . ?
C20 N1 Cu1 127.63(15) . . ?
C2 N2 C6 122.8(2) . . ?
C2 N2 Cu1 118.72(15) . . ?
C6 N2 Cu1 118.49(16) . . ?
C7 N3 C8 117.77(19) . . ?
C7 N3 Cu1 116.61(15) . . ?
C8 N3 Cu1 125.60(15) . . ?
O1 C1 N1 128.9(2) . . ?
O1 C1 C2 118.9(2) . . ?
N1 C1 C2 112.10(19) . . ?
N2 C2 C3 120.6(2) . . ?
N2 C2 C1 113.1(2) . . ?
C3 C2 C1 126.1(2) . . ?
C2 C3 C4 117.6(2) . . ?
C2 C3 H3A 121.2 . . ?
C4 C3 H3A 121.2 . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 118.6(2) . . ?
C4 C5 H5A 120.7 . . ?
C6 C5 H5A 120.7 . . ?
N2 C6 C5 119.7(2) . . ?
N2 C6 C7 113.54(19) . . ?
C5 C6 C7 126.7(2) . . ?
O2 C7 N3 128.9(2) . . ?
O2 C7 C6 119.4(2) . . ?
N3 C7 C6 111.71(18) . . ?
C9 C8 C13 120.2(2) . . ?
C9 C8 N3 120.4(2) . . ?
C13 C8 N3 119.4(2) . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 C17 119.4(3) . . ?
C8 C9 C17 121.1(2) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11A 120.2 . . ?
C10 C11 H11A 120.2 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12A 119.4 . . ?
C13 C12 H12A 119.4 . . ?
C12 C13 C8 118.8(3) . . ?
C12 C13 C14 119.7(3) . . ?
C8 C13 C14 121.4(3) . . ?
C16 C14 C13 111.0(4) . . ?
C16 C14 C15 112.2(5) . . ?
C13 C14 C15 111.6(5) . . ?
C16 C14 H14A 107.2 . . ?
C13 C14 H14A 107.2 . . ?
C15 C14 H14A 107.2 . . ?
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 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C9 111.7(5) . . ?
C19 C17 C18 110.7(5) . . ?
C9 C17 C18 111.6(5) . . ?
C19 C17 H17A 107.6 . . ?
C9 C17 H17A 107.6 . . ?
C18 C17 H17A 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
H18D C18' H18E 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
H19D C19' H19E 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C21 C20 C25 120.6(2) . . ?
C21 C20 N1 120.8(2) . . ?
C25 C20 N1 118.6(2) . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C29 121.8(2) . . ?
C22 C21 C29 119.5(3) . . ?
C23 C22 C21 120.9(3) . . ?
C23 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C25 121.0(3) . . ?
C23 C24 H24A 119.5 . . ?
C25 C24 H24A 119.5 . . ?
C24 C25 C20 119.0(3) . . ?
C24 C25 C26 119.7(3) . . ?
C20 C25 C26 121.3(2) . . ?
C27 C26 C25 112.5(4) . . ?
C27 C26 C28 113.2(4) . . ?
C25 C26 C28 112.3(3) . . ?
C27 C26 H26A 106.1 . . ?
C25 C26 H26A 106.1 . . ?
C28 C26 H26A 106.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C29 C30 108.9(4) . . ?
C21 C29 C31 107.4(5) . . ?
C30 C29 C31 109.1(6) . . ?
C21 C29 H29A 110.5 . . ?
C30 C29 H29A 110.5 . . ?
C31 C29 H29A 110.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
H27D C27' H27E 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
H30D C30' H30E 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
H31D C31' H31E 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
N4 C32 Cu1 170.2(14) . . ?
N4' C32' Cu1 169(4) . . ?
C33 O3 C36 104.4(4) . . ?
O3 C33 C34 109.4(4) . . ?
O3 C33 H33A 109.8 . . ?
C34 C33 H33A 109.8 . . ?
O3 C33 H33B 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 C35 111.3(5) . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
C35 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C34 C35 C36 98.8(4) . . ?
C34 C35 H35A 112.0 . . ?
C36 C35 H35A 112.0 . . ?
C34 C35 H35B 112.0 . . ?
C36 C35 H35B 112.0 . . ?
H35A C35 H35B 109.7 . . ?
O3 C36 C35 111.0(4) . . ?
O3 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
O3 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C39 N5 C40 110.5(3) . . ?
C39 N5 C37 109.2(2) . . ?
C40 N5 C37 109.3(3) . . ?
C39 N5 C38 109.4(3) . . ?
C40 N5 C38 108.6(2) . . ?
C37 N5 C38 109.9(2) . . ?
N5 C37 H37A 109.5 . . ?
N5 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N5 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C38 H38A 109.5 . . ?
N5 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N5 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N5 C39 H39A 109.5 . . ?
N5 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N5 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N5 C40 H40A 109.5 . . ?
N5 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N5 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C32' Cu1 N1 C1 169.1(18) . . . . ?
N2 Cu1 N1 C1 -8.87(19) . . . . ?
C32 Cu1 N1 C1 166.6(6) . . . . ?
N3 Cu1 N1 C1 -39.3(4) . . . . ?
C32' Cu1 N1 C20 -12.2(18) . . . . ?
N2 Cu1 N1 C20 169.8(2) . . . . ?
C32 Cu1 N1 C20 -14.8(6) . . . . ?
N3 Cu1 N1 C20 139.3(2) . . . . ?
C32' Cu1 N2 C2 -105(30) . . . . ?
C32 Cu1 N2 C2 -103(4) . . . . ?
N3 Cu1 N2 C2 175.8(2) . . . . ?
N1 Cu1 N2 C2 8.24(19) . . . . ?
C32' Cu1 N2 C6 74(30) . . . . ?
C32 Cu1 N2 C6 75(4) . . . . ?
N3 Cu1 N2 C6 -5.4(2) . . . . ?
N1 Cu1 N2 C6 -172.9(2) . . . . ?
C32' Cu1 N3 C7 -173.4(18) . . . . ?
N2 Cu1 N3 C7 4.4(2) . . . . ?
C32 Cu1 N3 C7 -170.8(6) . . . . ?
N1 Cu1 N3 C7 34.9(3) . . . . ?
C32' Cu1 N3 C8 8.0(18) . . . . ?
N2 Cu1 N3 C8 -174.2(2) . . . . ?
C32 Cu1 N3 C8 10.6(6) . . . . ?
N1 Cu1 N3 C8 -143.7(2) . . . . ?
C20 N1 C1 O1 5.5(4) . . . . ?
Cu1 N1 C1 O1 -175.7(2) . . . . ?
C20 N1 C1 C2 -170.9(2) . . . . ?
Cu1 N1 C1 C2 7.9(3) . . . . ?
C6 N2 C2 C3 -1.0(4) . . . . ?
Cu1 N2 C2 C3 177.77(19) . . . . ?
C6 N2 C2 C1 174.9(2) . . . . ?
Cu1 N2 C2 C1 -6.3(3) . . . . ?
O1 C1 C2 N2 -178.1(2) . . . . ?
N1 C1 C2 N2 -1.3(3) . . . . ?
O1 C1 C2 C3 -2.5(4) . . . . ?
N1 C1 C2 C3 174.3(3) . . . . ?
N2 C2 C3 C4 0.5(4) . . . . ?
C1 C2 C3 C4 -174.8(2) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C3 C4 C5 C6 -0.1(5) . . . . ?
C2 N2 C6 C5 0.9(4) . . . . ?
Cu1 N2 C6 C5 -177.9(2) . . . . ?
C2 N2 C6 C7 -175.9(2) . . . . ?
Cu1 N2 C6 C7 5.4(3) . . . . ?
C4 C5 C6 N2 -0.4(4) . . . . ?
C4 C5 C6 C7 175.9(3) . . . . ?
C8 N3 C7 O2 -2.3(5) . . . . ?
Cu1 N3 C7 O2 179.0(3) . . . . ?
C8 N3 C7 C6 175.9(2) . . . . ?
Cu1 N3 C7 C6 -2.8(3) . . . . ?
N2 C6 C7 O2 176.9(3) . . . . ?
C5 C6 C7 O2 0.4(5) . . . . ?
N2 C6 C7 N3 -1.5(4) . . . . ?
C5 C6 C7 N3 -178.0(3) . . . . ?
C7 N3 C8 C9 88.0(3) . . . . ?
Cu1 N3 C8 C9 -93.4(3) . . . . ?
C7 N3 C8 C13 -94.0(3) . . . . ?
Cu1 N3 C8 C13 84.6(3) . . . . ?
C13 C8 C9 C10 2.5(4) . . . . ?
N3 C8 C9 C10 -179.6(2) . . . . ?
C13 C8 C9 C17 -178.9(2) . . . . ?
N3 C8 C9 C17 -1.0(4) . . . . ?
C8 C9 C10 C11 -0.9(4) . . . . ?
C17 C9 C10 C11 -179.5(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C13 1.3(5) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C11 C12 C13 C14 179.5(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
N3 C8 C13 C12 179.9(3) . . . . ?
C9 C8 C13 C14 178.7(3) . . . . ?
N3 C8 C13 C14 0.7(4) . . . . ?
C12 C13 C14 C16 -85.1(5) . . . . ?
C8 C13 C14 C16 94.1(5) . . . . ?
C12 C13 C14 C15 40.9(6) . . . . ?
C8 C13 C14 C15 -140.0(4) . . . . ?
C10 C9 C17 C19 84.8(4) . . . . ?
C8 C9 C17 C19 -93.8(4) . . . . ?
C10 C9 C17 C18 -39.7(4) . . . . ?
C8 C9 C17 C18 141.7(4) . . . . ?
C1 N1 C20 C21 -89.9(3) . . . . ?
Cu1 N1 C20 C21 91.4(3) . . . . ?
C1 N1 C20 C25 91.2(3) . . . . ?
Cu1 N1 C20 C25 -87.4(3) . . . . ?
C25 C20 C21 C22 0.1(4) . . . . ?
N1 C20 C21 C22 -178.7(2) . . . . ?
C25 C20 C21 C29 -176.4(3) . . . . ?
N1 C20 C21 C29 4.8(4) . . . . ?
C20 C21 C22 C23 -0.4(4) . . . . ?
C29 C21 C22 C23 176.2(3) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C23 C24 C25 C26 179.0(3) . . . . ?
C21 C20 C25 C24 0.1(4) . . . . ?
N1 C20 C25 C24 178.9(2) . . . . ?
C21 C20 C25 C26 -179.0(3) . . . . ?
N1 C20 C25 C26 -0.1(4) . . . . ?
C24 C25 C26 C27 -84.4(5) . . . . ?
C20 C25 C26 C27 94.6(5) . . . . ?
C24 C25 C26 C28 44.6(5) . . . . ?
C20 C25 C26 C28 -136.4(4) . . . . ?
C20 C21 C29 C30 -136.8(4) . . . . ?
C22 C21 C29 C30 46.7(5) . . . . ?
C20 C21 C29 C31 105.2(5) . . . . ?
C22 C21 C29 C31 -71.3(5) . . . . ?
C32' Cu1 C32 N4 177(34) . . . . ?
N2 Cu1 C32 N4 -2(9) . . . . ?
N3 Cu1 C32 N4 78(5) . . . . ?
N1 Cu1 C32 N4 -113(5) . . . . ?
N2 Cu1 C32' N4' -167(20) . . . . ?
C32 Cu1 C32' N4' -170(41) . . . . ?
N3 Cu1 C32' N4' -88(13) . . . . ?
N1 Cu1 C32' N4' 81(13) . . . . ?
C36 O3 C33 C34 0.5(5) . . . . ?
O3 C33 C34 C35 -15.3(6) . . . . ?
C33 C34 C35 C36 21.7(6) . . . . ?
C33 O3 C36 C35 13.7(5) . . . . ?
C34 C35 C36 O3 -21.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        73.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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 1589999'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(NNN-Et-pincer)-OH] (Et4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H30 Cu N3 O3, C8 H20 N'
_chemical_formula_sum            'C35 H50 Cu N4 O3'
_chemical_formula_weight         638.33

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_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'
'-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                   16.1634(4)
_cell_length_b                   15.8968(3)
_cell_length_c                   26.1094(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6708.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7713
_cell_measurement_theta_min      4.2310
_cell_measurement_theta_max      73.2710

_exptl_crystal_description       plate
_exptl_crystal_colour            brown-blue
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2728
_exptl_absorpt_coefficient_mu    1.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6405
_exptl_absorpt_correction_T_max  0.9414
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16517
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.39
_diffrn_reflns_theta_max         73.40
_reflns_number_total             6611
_reflns_number_gt                6064
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT420_Complex3            
;
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 atom of -OH group in this structure. Therefore, the
          hydrogen atom was defined to point to one of phenyl rings of ligand. 
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT088_Complex3            
;
PROBLEM:  Poor Data / Parameter Ratio ....................       9.05 Note  
RESPONSE: This problem is derived from the disorder model of whole molecule 
          with occupancies of 54% and 46%.
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0369P)²+28.9478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6611
_refine_ls_number_parameters     744
_refine_ls_number_restraints     1392
_refine_ls_R_factor_all          0.0820
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.1767
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.155
_refine_ls_restrained_S_all      1.083
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.1552(3) 0.1068(2) 0.15149(12) 0.0135(5) Uani 0.542(3) 1 d PU A 1
O1 O 0.1018(6) -0.0414(5) 0.2760(3) 0.0289(13) Uani 0.542(3) 1 d PU A 1
O2 O 0.3416(5) 0.0281(5) 0.0557(2) 0.0262(13) Uani 0.542(3) 1 d PU A 1
O3 O 0.0971(7) 0.2040(6) 0.1391(4) 0.0208(18) Uani 0.542(3) 1 d PU A 1
H3A H 0.1164 0.2279 0.1130 0.031 Uiso 0.542(3) 1 calc PR A 1
N1 N 0.0957(8) 0.0638(7) 0.2154(4) 0.0213(11) Uani 0.542(3) 1 d PU A 1
N2 N 0.2194(5) 0.0074(4) 0.1667(2) 0.0173(10) Uani 0.542(3) 1 d PU A 1
N3 N 0.2305(7) 0.1052(7) 0.0893(3) 0.0213(11) Uani 0.542(3) 1 d PU A 1
C1 C 0.1250(7) -0.0052(6) 0.2367(3) 0.0223(11) Uani 0.542(3) 1 d PU A 1
C2 C 0.1979(5) -0.0388(5) 0.2075(3) 0.0196(10) Uani 0.542(3) 1 d PU A 1
C3 C 0.2385(5) -0.1145(4) 0.2171(3) 0.0215(11) Uani 0.542(3) 1 d PU A 1
H3B H 0.2251 -0.1472 0.2464 0.026 Uiso 0.542(3) 1 calc PR A 1
C4 C 0.2991(4) -0.1413(4) 0.1830(3) 0.0218(10) Uani 0.542(3) 1 d PU A 1
H4A H 0.3270 -0.1930 0.1886 0.026 Uiso 0.542(3) 1 calc PR A 1
C5 C 0.3189(4) -0.0917(4) 0.1405(3) 0.0211(10) Uani 0.542(3) 1 d PU A 1
H5A H 0.3598 -0.1094 0.1167 0.025 Uiso 0.542(3) 1 calc PR A 1
C6 C 0.2775(4) -0.0167(4) 0.1339(3) 0.0191(10) Uani 0.542(3) 1 d PU A 1
C7 C 0.2862(6) 0.0424(6) 0.0883(3) 0.0211(10) Uani 0.542(3) 1 d PU A 1
C8 C 0.2256(6) 0.1641(6) 0.0423(3) 0.0222(8) Uani 0.542(3) 1 d PU A 1
C9 C 0.2871(5) 0.2287(6) 0.0439(3) 0.0235(9) Uani 0.542(3) 1 d PU A 1
C10 C 0.2830(6) 0.2927(6) 0.0072(4) 0.0255(10) Uani 0.542(3) 1 d PU A 1
H10A H 0.3226 0.3369 0.0077 0.031 Uiso 0.542(3) 1 calc PR A 1
C11 C 0.2221(5) 0.2924(5) -0.0297(3) 0.0265(11) Uani 0.542(3) 1 d PU A 1
H11A H 0.2210 0.3357 -0.0548 0.032 Uiso 0.542(3) 1 calc PR A 1
C12 C 0.1625(5) 0.2300(5) -0.0310(3) 0.0259(11) Uani 0.542(3) 1 d PU A 1
H12A H 0.1211 0.2308 -0.0568 0.031 Uiso 0.542(3) 1 calc PR A 1
C13 C 0.1627(4) 0.1659(5) 0.0055(3) 0.0236(9) Uani 0.542(3) 1 d PU A 1
C14 C 0.0952(4) 0.0991(5) 0.0058(3) 0.0293(11) Uani 0.542(3) 1 d PU A 1
H14A H 0.0723 0.0945 0.0409 0.035 Uiso 0.542(3) 1 calc PR A 1
H14B H 0.0499 0.1171 -0.0172 0.035 Uiso 0.542(3) 1 calc PR A 1
C15 C 0.1254(5) 0.0141(5) -0.0108(3) 0.0345(13) Uani 0.542(3) 1 d PU A 1
H15A H 0.0793 -0.0260 -0.0100 0.052 Uiso 0.542(3) 1 calc PR A 1
H15B H 0.1691 -0.0050 0.0124 0.052 Uiso 0.542(3) 1 calc PR A 1
H15C H 0.1473 0.0178 -0.0457 0.052 Uiso 0.542(3) 1 calc PR A 1
C16 C 0.3540(5) 0.2251(5) 0.0827(3) 0.0285(11) Uani 0.542(3) 1 d PU A 1
H16A H 0.3872 0.1737 0.0765 0.034 Uiso 0.542(3) 1 calc PR A 1
H16B H 0.3284 0.2196 0.1170 0.034 Uiso 0.542(3) 1 calc PR A 1
C17 C 0.4121(5) 0.3003(5) 0.0834(3) 0.0352(13) Uani 0.542(3) 1 d PU A 1
H17A H 0.4345 0.3077 0.1180 0.053 Uiso 0.542(3) 1 calc PR A 1
H17B H 0.3817 0.3510 0.0734 0.053 Uiso 0.542(3) 1 calc PR A 1
H17C H 0.4577 0.2907 0.0593 0.053 Uiso 0.542(3) 1 calc PR A 1
C18 C 0.0270(7) 0.0918(8) 0.2319(6) 0.0249(9) Uani 0.542(3) 1 d PU A 1
C19 C -0.0526(9) 0.0538(8) 0.2265(6) 0.0294(9) Uani 0.542(3) 1 d PU A 1
C20 C -0.1185(7) 0.0939(8) 0.2503(4) 0.0317(11) Uani 0.542(3) 1 d PU A 1
H20A H -0.1717 0.0686 0.2488 0.038 Uiso 0.542(3) 1 calc PR A 1
C21 C -0.1098(6) 0.1695(7) 0.2762(4) 0.0317(12) Uani 0.542(3) 1 d PU A 1
H21A H -0.1562 0.1954 0.2919 0.038 Uiso 0.542(3) 1 calc PR A 1
C22 C -0.0328(5) 0.2064(7) 0.2787(4) 0.0308(12) Uani 0.542(3) 1 d PU A 1
H22A H -0.0272 0.2594 0.2952 0.037 Uiso 0.542(3) 1 calc PR A 1
C23 C 0.0370(6) 0.1685(7) 0.2580(5) 0.0281(10) Uani 0.542(3) 1 d PU A 1
C24 C 0.1012(6) 0.2176(6) 0.2740(4) 0.0335(13) Uani 0.542(3) 1 d PU A 1
H24A H 0.0784 0.2673 0.2919 0.040 Uiso 0.542(3) 1 calc PR A 1
H24B H 0.1316 0.2381 0.2436 0.040 Uiso 0.542(3) 1 calc PR A 1
C25 C 0.1651(6) 0.1715(6) 0.3113(4) 0.0385(14) Uani 0.542(3) 1 d PU A 1
H25A H 0.2080 0.2114 0.3219 0.058 Uiso 0.542(3) 1 calc PR A 1
H25B H 0.1908 0.1241 0.2933 0.058 Uiso 0.542(3) 1 calc PR A 1
H25C H 0.1357 0.1506 0.3416 0.058 Uiso 0.542(3) 1 calc PR A 1
C26 C -0.0586(16) -0.0254(15) 0.1953(8) 0.0340(12) Uani 0.542(3) 1 d PU A 1
H26A H -0.0159 -0.0652 0.2075 0.041 Uiso 0.542(3) 1 calc PR A 1
H26D H -0.1133 -0.0514 0.2018 0.041 Uiso 0.542(3) 1 calc PR A 1
C27 C -0.0488(5) -0.0149(5) 0.1413(3) 0.0386(14) Uani 0.542(3) 1 d PU A 1
H27A H -0.0537 -0.0696 0.1243 0.058 Uiso 0.542(3) 1 calc PR A 1
H27B H 0.0058 0.0092 0.1342 0.058 Uiso 0.542(3) 1 calc PR A 1
H27C H -0.0919 0.0230 0.1284 0.058 Uiso 0.542(3) 1 calc PR A 1
Cu1' Cu 0.1494(3) 0.0926(3) 0.13986(15) 0.0117(6) Uani 0.458(3) 1 d PU A 2
O1' O 0.1092(7) -0.0589(6) 0.2646(3) 0.0254(14) Uani 0.458(3) 1 d PU A 2
O2' O 0.3287(5) 0.0203(6) 0.0382(3) 0.0188(12) Uani 0.458(3) 1 d PU A 2
O3' O 0.0866(8) 0.1889(8) 0.1275(4) 0.0162(18) Uani 0.458(3) 1 d PU A 2
H3'A H 0.1026 0.2118 0.1003 0.024 Uiso 0.458(3) 1 calc PR A 2
N1' N 0.0970(10) 0.0536(8) 0.2068(4) 0.0212(11) Uani 0.458(3) 1 d PU A 2
N2' N 0.2137(5) -0.0086(5) 0.1510(3) 0.0174(11) Uani 0.458(3) 1 d PU A 2
N3' N 0.2261(9) 0.0977(9) 0.0790(4) 0.0202(11) Uani 0.458(3) 1 d PU A 2
C1' C 0.1302(8) -0.0186(7) 0.2246(4) 0.0225(11) Uani 0.458(3) 1 d PU A 2
C2' C 0.1952(6) -0.0574(5) 0.1911(3) 0.0189(10) Uani 0.458(3) 1 d PU A 2
C3' C 0.2338(5) -0.1337(5) 0.1967(3) 0.0200(11) Uani 0.458(3) 1 d PU A 2
H3'B H 0.2232 -0.1679 0.2258 0.024 Uiso 0.458(3) 1 calc PR A 2
C4' C 0.2887(5) -0.1601(5) 0.1588(3) 0.0207(11) Uani 0.458(3) 1 d PU A 2
H4'A H 0.3151 -0.2133 0.1616 0.025 Uiso 0.458(3) 1 calc PR A 2
C5' C 0.3047(5) -0.1085(5) 0.1169(3) 0.0189(11) Uani 0.458(3) 1 d PU A 2
H5'A H 0.3408 -0.1265 0.0903 0.023 Uiso 0.458(3) 1 calc PR A 2
C6' C 0.2672(5) -0.0308(5) 0.1147(3) 0.0182(10) Uani 0.458(3) 1 d PU A 2
C7' C 0.2781(6) 0.0334(6) 0.0724(3) 0.0193(11) Uani 0.458(3) 1 d PU A 2
C8' C 0.2300(5) 0.1571(5) 0.0459(3) 0.0222(9) Uani 0.458(3) 1 d PGU A 2
C9' C 0.2736(5) 0.2325(6) 0.0455(3) 0.0243(10) Uani 0.458(3) 1 d PGU A 2
C10' C 0.2672(5) 0.2864(4) 0.0038(3) 0.0254(11) Uani 0.458(3) 1 d PGU A 2
H10B H 0.2970 0.3380 0.0035 0.031 Uiso 0.458(3) 1 calc PR A 2
C11' C 0.2173(5) 0.2650(4) -0.0376(3) 0.0258(11) Uani 0.458(3) 1 d PGU A 2
H11B H 0.2130 0.3019 -0.0661 0.031 Uiso 0.458(3) 1 calc PR A 2
C12' C 0.1737(4) 0.1897(4) -0.0372(2) 0.0259(11) Uani 0.458(3) 1 d PGU A 2
H12B H 0.1396 0.1750 -0.0654 0.031 Uiso 0.458(3) 1 calc PR A 2
C13' C 0.1800(4) 0.1357(4) 0.0045(3) 0.0254(10) Uani 0.458(3) 1 d PGU A 2
C14' C 0.1324(6) 0.0550(7) 0.0062(4) 0.0335(12) Uani 0.458(3) 1 d PU A 2
H14C H 0.0893 0.0603 0.0330 0.040 Uiso 0.458(3) 1 calc PR A 2
H14D H 0.1707 0.0099 0.0173 0.040 Uiso 0.458(3) 1 calc PR A 2
C15' C 0.0896(6) 0.0257(7) -0.0442(4) 0.0417(15) Uani 0.458(3) 1 d PU A 2
H15D H 0.0629 -0.0289 -0.0386 0.063 Uiso 0.458(3) 1 calc PR A 2
H15E H 0.1310 0.0204 -0.0714 0.063 Uiso 0.458(3) 1 calc PR A 2
H15F H 0.0478 0.0672 -0.0543 0.063 Uiso 0.458(3) 1 calc PR A 2
C16' C 0.3296(6) 0.2513(6) 0.0922(4) 0.0280(11) Uani 0.458(3) 1 d PU A 2
H16C H 0.2943 0.2516 0.1232 0.034 Uiso 0.458(3) 1 calc PR A 2
H16D H 0.3692 0.2042 0.0959 0.034 Uiso 0.458(3) 1 calc PR A 2
C17' C 0.3795(6) 0.3341(6) 0.0914(4) 0.0319(14) Uani 0.458(3) 1 d PU A 2
H17D H 0.4260 0.3299 0.1153 0.048 Uiso 0.458(3) 1 calc PR A 2
H17E H 0.3436 0.3809 0.1016 0.048 Uiso 0.458(3) 1 calc PR A 2
H17F H 0.4006 0.3441 0.0567 0.048 Uiso 0.458(3) 1 calc PR A 2
C18' C 0.0201(7) 0.0966(9) 0.2355(6) 0.0249(9) Uani 0.458(3) 1 d PGU A 2
C19' C -0.0530(9) 0.0532(8) 0.2261(6) 0.0293(9) Uani 0.458(3) 1 d PGU A 2
C20' C -0.1281(7) 0.0862(8) 0.2424(5) 0.0317(12) Uani 0.458(3) 1 d PGU A 2
H20B H -0.1780 0.0565 0.2360 0.038 Uiso 0.458(3) 1 calc PR A 2
C21' C -0.1301(5) 0.1627(8) 0.2682(4) 0.0325(14) Uani 0.458(3) 1 d PGU A 2
H21B H -0.1815 0.1853 0.2794 0.039 Uiso 0.458(3) 1 calc PR A 2
C22' C -0.0571(5) 0.2061(6) 0.2776(4) 0.0309(13) Uani 0.458(3) 1 d PGU A 2
H22B H -0.0585 0.2584 0.2953 0.037 Uiso 0.458(3) 1 calc PR A 2
C23' C 0.0180(5) 0.1731(8) 0.2613(5) 0.0282(11) Uani 0.458(3) 1 d PGU A 2
C24' C 0.1230(7) 0.2055(8) 0.2631(4) 0.0347(14) Uani 0.458(3) 1 d PU A 2
H24C H 0.1593 0.1693 0.2419 0.042 Uiso 0.458(3) 1 calc PR A 2
H24D H 0.1302 0.2652 0.2533 0.042 Uiso 0.458(3) 1 calc PR A 2
C25' C 0.1361(7) 0.1892(7) 0.3264(4) 0.0388(16) Uani 0.458(3) 1 d PU A 2
H25D H 0.1928 0.2039 0.3361 0.058 Uiso 0.458(3) 1 calc PR A 2
H25E H 0.1259 0.1298 0.3343 0.058 Uiso 0.458(3) 1 calc PR A 2
H25F H 0.0971 0.2243 0.3456 0.058 Uiso 0.458(3) 1 calc PR A 2
C26' C -0.0582(19) -0.0321(17) 0.1997(10) 0.0337(12) Uani 0.458(3) 1 d PU A 2
H26B H -0.0341 -0.0751 0.2228 0.040 Uiso 0.458(3) 1 calc PR A 2
H26C H -0.0237 -0.0304 0.1684 0.040 Uiso 0.458(3) 1 calc PR A 2
C27' C -0.1478(6) -0.0608(6) 0.1845(4) 0.0400(15) Uani 0.458(3) 1 d PU A 2
H27D H -0.1455 -0.1170 0.1691 0.060 Uiso 0.458(3) 1 calc PR A 2
H27E H -0.1710 -0.0210 0.1597 0.060 Uiso 0.458(3) 1 calc PR A 2
H27F H -0.1828 -0.0623 0.2151 0.060 Uiso 0.458(3) 1 calc PR A 2
N4 N -0.08036(18) 0.3958(2) 0.09067(11) 0.0236(6) Uani 0.508(4) 1 d PU B 1
C28 C -0.0419(5) 0.4693(4) 0.1040(3) 0.0217(12) Uani 0.508(4) 1 d PU B 1
H28A H 0.0181 0.4584 0.1077 0.026 Uiso 0.508(4) 1 calc PR B 1
H28B H -0.0630 0.4875 0.1378 0.026 Uiso 0.508(4) 1 calc PR B 1
C29 C -0.0537(5) 0.5406(4) 0.0662(3) 0.0259(14) Uani 0.508(4) 1 d PU B 1
H29A H -0.0246 0.5907 0.0785 0.039 Uiso 0.508(4) 1 calc PR B 1
H29B H -0.1128 0.5531 0.0628 0.039 Uiso 0.508(4) 1 calc PR B 1
H29C H -0.0313 0.5241 0.0328 0.039 Uiso 0.508(4) 1 calc PR B 1
C30 C -0.1769(4) 0.4004(5) 0.0827(3) 0.0242(12) Uani 0.508(4) 1 d PU B 1
H30A H -0.1891 0.4390 0.0540 0.029 Uiso 0.508(4) 1 calc PR B 1
H30B H -0.1976 0.3439 0.0733 0.029 Uiso 0.508(4) 1 calc PR B 1
C31 C -0.2219(5) 0.4303(6) 0.1298(3) 0.0357(16) Uani 0.508(4) 1 d PU B 1
H31A H -0.2815 0.4315 0.1230 0.054 Uiso 0.508(4) 1 calc PR B 1
H31B H -0.2030 0.4870 0.1387 0.054 Uiso 0.508(4) 1 calc PR B 1
H31C H -0.2106 0.3920 0.1583 0.054 Uiso 0.508(4) 1 calc PR B 1
C32 C -0.0638(8) 0.3256(7) 0.1324(6) 0.0225(16) Uani 0.508(4) 1 d PU B 1
H32A H -0.0033 0.3165 0.1341 0.027 Uiso 0.508(4) 1 calc PR B 1
H32D H -0.0811 0.3486 0.1659 0.027 Uiso 0.508(4) 1 calc PR B 1
C33 C -0.1043(6) 0.2401(6) 0.1264(3) 0.0288(17) Uani 0.508(4) 1 d PU B 1
H33A H -0.0888 0.2041 0.1553 0.043 Uiso 0.508(4) 1 calc PR B 1
H33B H -0.0858 0.2142 0.0943 0.043 Uiso 0.508(4) 1 calc PR B 1
H33C H -0.1646 0.2469 0.1257 0.043 Uiso 0.508(4) 1 calc PR B 1
C34 C -0.0544(5) 0.3549(6) 0.0368(3) 0.0184(13) Uani 0.508(4) 1 d PU B 1
H34A H -0.0822 0.2997 0.0329 0.022 Uiso 0.508(4) 1 calc PR B 1
H34B H -0.0735 0.3918 0.0086 0.022 Uiso 0.508(4) 1 calc PR B 1
C35 C 0.0376(4) 0.3428(5) 0.0325(3) 0.0239(14) Uani 0.508(4) 1 d PU B 1
H35A H 0.0508 0.3170 -0.0006 0.036 Uiso 0.508(4) 1 calc PR B 1
H35B H 0.0568 0.3061 0.0602 0.036 Uiso 0.508(4) 1 calc PR B 1
H35C H 0.0653 0.3975 0.0351 0.036 Uiso 0.508(4) 1 calc PR B 1
N4' N -0.08036(18) 0.3958(2) 0.09067(11) 0.0236(6) Uani 0.492(4) 1 d PU B 2
C28' C -0.0090(5) 0.4696(5) 0.0861(3) 0.0209(12) Uani 0.492(4) 1 d PU B 2
H28C H 0.0431 0.4423 0.0752 0.025 Uiso 0.492(4) 1 calc PR B 2
H28D H -0.0258 0.5083 0.0583 0.025 Uiso 0.492(4) 1 calc PR B 2
C29' C 0.0100(5) 0.5225(5) 0.1332(3) 0.0314(15) Uani 0.492(4) 1 d PU B 2
H29D H 0.0534 0.5633 0.1250 0.047 Uiso 0.492(4) 1 calc PR B 2
H29E H 0.0288 0.4858 0.1610 0.047 Uiso 0.492(4) 1 calc PR B 2
H29F H -0.0401 0.5524 0.1440 0.047 Uiso 0.492(4) 1 calc PR B 2
C30' C -0.1578(4) 0.4466(5) 0.1076(3) 0.0256(13) Uani 0.492(4) 1 d PU B 2
H30C H -0.2053 0.4074 0.1095 0.031 Uiso 0.492(4) 1 calc PR B 2
H30D H -0.1478 0.4679 0.1427 0.031 Uiso 0.492(4) 1 calc PR B 2
C31' C -0.1825(5) 0.5199(5) 0.0745(3) 0.0343(18) Uani 0.492(4) 1 d PU B 2
H31D H -0.2316 0.5471 0.0890 0.051 Uiso 0.492(4) 1 calc PR B 2
H31E H -0.1951 0.4999 0.0399 0.051 Uiso 0.492(4) 1 calc PR B 2
H31F H -0.1369 0.5605 0.0730 0.051 Uiso 0.492(4) 1 calc PR B 2
C32' C -0.0520(9) 0.3436(8) 0.1339(7) 0.0224(17) Uani 0.492(4) 1 d PU B 2
H32B H -0.0485 0.3785 0.1652 0.027 Uiso 0.492(4) 1 calc PR B 2
H32C H 0.0039 0.3213 0.1265 0.027 Uiso 0.492(4) 1 calc PR B 2
C33' C -0.1111(6) 0.2712(6) 0.1429(4) 0.0279(16) Uani 0.492(4) 1 d PU B 2
H33D H -0.0908 0.2366 0.1713 0.042 Uiso 0.492(4) 1 calc PR B 2
H33E H -0.1148 0.2369 0.1118 0.042 Uiso 0.492(4) 1 calc PR B 2
H33F H -0.1660 0.2934 0.1515 0.042 Uiso 0.492(4) 1 calc PR B 2
C34' C -0.0873(5) 0.3590(6) 0.0424(3) 0.0204(14) Uani 0.492(4) 1 d PU B 2
H34C H -0.0947 0.4044 0.0168 0.024 Uiso 0.492(4) 1 calc PR B 2
H34D H -0.1381 0.3241 0.0418 0.024 Uiso 0.492(4) 1 calc PR B 2
C35' C -0.0156(4) 0.3050(4) 0.0258(3) 0.0214(13) Uani 0.492(4) 1 d PU B 2
H35D H -0.0273 0.2810 -0.0080 0.032 Uiso 0.492(4) 1 calc PR B 2
H35E H -0.0076 0.2595 0.0506 0.032 Uiso 0.492(4) 1 calc PR B 2
H35F H 0.0346 0.3394 0.0240 0.032 Uiso 0.492(4) 1 calc PR B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O3 1.836(11) . ?
Cu1 N2 1.932(8) . ?
Cu1 N3 2.030(10) . ?
Cu1 N1 2.043(11) . ?
O1 C1 1.234(10) . ?
O2 C7 1.257(10) . ?
O3 H3A 0.8400 . ?
N1 C18 1.272(16) . ?
N1 C1 1.319(14) . ?
N2 C6 1.326(9) . ?
N2 C2 1.341(9) . ?
N3 C7 1.346(13) . ?
N3 C8 1.545(13) . ?
C1 C2 1.501(10) . ?
C2 C3 1.393(9) . ?
C3 C4 1.388(10) . ?
C3 H3B 0.9500 . ?
C4 C5 1.400(9) . ?
C4 H4A 0.9500 . ?
C5 C6 1.378(9) . ?
C5 H5A 0.9500 . ?
C6 C7 1.522(10) . ?
C8 C13 1.399(10) . ?
C8 C9 1.430(10) . ?
C9 C10 1.401(9) . ?
C9 C16 1.483(11) . ?
C10 C11 1.377(11) . ?
C10 H10A 0.9500 . ?
C11 C12 1.384(11) . ?
C11 H11A 0.9500 . ?
C12 C13 1.395(9) . ?
C12 H12A 0.9500 . ?
C13 C14 1.522(10) . ?
C14 C15 1.501(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.521(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C23 1.406(10) . ?
C18 C19 1.427(10) . ?
C19 C20 1.390(10) . ?
C19 C26 1.50(3) . ?
C20 C21 1.384(11) . ?
C20 H20A 0.9500 . ?
C21 C22 1.378(11) . ?
C21 H21A 0.9500 . ?
C22 C23 1.389(11) . ?
C22 H22A 0.9500 . ?
C23 C24 1.363(16) . ?
C24 C25 1.598(15) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.43(2) . ?
C26 H26A 0.9900 . ?
C26 H26D 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
Cu1' O3' 1.864(13) . ?
Cu1' N2' 1.937(9) . ?
Cu1' N3' 2.016(12) . ?
Cu1' N1' 2.039(13) . ?
O1' C1' 1.271(12) . ?
O2' C7' 1.229(11) . ?
O3' H3'A 0.8400 . ?
N1' C1' 1.351(16) . ?
N1' C18' 1.604(16) . ?
N2' C6' 1.330(11) . ?
N2' C2' 1.339(11) . ?
N3' C8' 1.283(14) . ?
N3' C7' 1.334(15) . ?
C1' C2' 1.498(12) . ?
C2' C3' 1.372(11) . ?
C3' C4' 1.393(12) . ?
C3' H3'B 0.9500 . ?
C4' C5' 1.393(11) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.376(11) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.515(11) . ?
C8' C9' 1.3900 . ?
C8' C13' 1.3900 . ?
C9' C10' 1.3900 . ?
C9' C16' 1.549(11) . ?
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' 1.497(11) . ?
C14' C15' 1.558(14) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' C17' 1.544(12) . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 0.9800 . ?
C18' C19' 1.3900 . ?
C18' C23' 1.3900 . ?
C19' C20' 1.3900 . ?
C19' C26' 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' 1.773(16) . ?
C24' C25' 1.687(17) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 0.9800 . ?
C26' C27' 1.57(3) . ?
C26' H26B 0.9900 . ?
C26' H26C 0.9900 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
N4 C28 1.370(8) . ?
N4 C30 1.575(7) . ?
N4 C32 1.582(14) . ?
N4 C34 1.605(8) . ?
C28 C29 1.514(10) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.505(10) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.516(13) . ?
C32 H32A 0.9900 . ?
C32 H32D 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C35 1.504(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C28' C29' 1.521(10) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' C31' 1.505(10) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
C32' C33' 1.513(13) . ?
C32' H32B 0.9900 . ?
C32' H32C 0.9900 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' C35' 1.506(10) . ?
C34' H34C 0.9900 . ?
C34' H34D 0.9900 . ?
C35' H35D 0.9800 . ?
C35' H35E 0.9800 . ?
C35' H35F 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 177.4(4) . . ?
O3 Cu1 N3 100.2(5) . . ?
N2 Cu1 N3 80.3(4) . . ?
O3 Cu1 N1 100.7(5) . . ?
N2 Cu1 N1 79.1(4) . . ?
N3 Cu1 N1 158.6(5) . . ?
Cu1 O3 H3A 109.5 . . ?
C18 N1 C1 117.5(12) . . ?
C18 N1 Cu1 124.8(11) . . ?
C1 N1 Cu1 117.1(7) . . ?
C6 N2 C2 122.5(6) . . ?
C6 N2 Cu1 119.0(5) . . ?
C2 N2 Cu1 118.2(5) . . ?
C7 N3 C8 118.0(8) . . ?
C7 N3 Cu1 115.2(7) . . ?
C8 N3 Cu1 126.6(8) . . ?
O1 C1 N1 129.0(8) . . ?
O1 C1 C2 119.7(7) . . ?
N1 C1 C2 111.3(7) . . ?
N2 C2 C3 119.6(7) . . ?
N2 C2 C1 114.4(6) . . ?
C3 C2 C1 125.8(6) . . ?
C4 C3 C2 118.8(6) . . ?
C4 C3 H3B 120.6 . . ?
C2 C3 H3B 120.6 . . ?
C3 C4 C5 119.8(6) . . ?
C3 C4 H4A 120.1 . . ?
C5 C4 H4A 120.1 . . ?
C6 C5 C4 118.3(6) . . ?
C6 C5 H5A 120.8 . . ?
C4 C5 H5A 120.8 . . ?
N2 C6 C5 120.9(6) . . ?
N2 C6 C7 113.1(6) . . ?
C5 C6 C7 125.8(7) . . ?
O2 C7 N3 128.6(8) . . ?
O2 C7 C6 119.0(7) . . ?
N3 C7 C6 112.4(7) . . ?
C13 C8 C9 120.8(6) . . ?
C13 C8 N3 126.4(8) . . ?
C9 C8 N3 112.1(8) . . ?
C10 C9 C8 117.9(7) . . ?
C10 C9 C16 122.1(8) . . ?
C8 C9 C16 120.0(7) . . ?
C11 C10 C9 120.7(7) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 121.2(7) . . ?
C10 C11 H11A 119.4 . . ?
C12 C11 H11A 119.4 . . ?
C11 C12 C13 120.4(7) . . ?
C11 C12 H12A 119.8 . . ?
C13 C12 H12A 119.8 . . ?
C12 C13 C8 119.0(7) . . ?
C12 C13 C14 120.8(7) . . ?
C8 C13 C14 120.2(7) . . ?
C15 C14 C13 113.2(6) . . ?
C15 C14 H14A 108.9 . . ?
C13 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C13 C14 H14B 108.9 . . ?
H14A C14 H14B 107.8 . . ?
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 . . ?
C9 C16 C17 115.4(7) . . ?
C9 C16 H16A 108.4 . . ?
C17 C16 H16A 108.4 . . ?
C9 C16 H16B 108.4 . . ?
C17 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C18 C23 111.5(11) . . ?
N1 C18 C19 127.3(11) . . ?
C23 C18 C19 121.2(7) . . ?
C20 C19 C18 117.0(7) . . ?
C20 C19 C26 125.2(14) . . ?
C18 C19 C26 117.8(13) . . ?
C21 C20 C19 122.5(8) . . ?
C21 C20 H20A 118.7 . . ?
C19 C20 H20A 118.7 . . ?
C22 C21 C20 119.0(7) . . ?
C22 C21 H21A 120.5 . . ?
C20 C21 H21A 120.5 . . ?
C21 C22 C23 122.0(7) . . ?
C21 C22 H22A 119.0 . . ?
C23 C22 H22A 119.0 . . ?
C24 C23 C22 104.4(8) . . ?
C24 C23 C18 137.1(9) . . ?
C22 C23 C18 118.1(7) . . ?
C23 C24 C25 114.6(10) . . ?
C23 C24 H24A 108.6 . . ?
C25 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C25 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C19 115.4(15) . . ?
C27 C26 H26A 108.4 . . ?
C19 C26 H26A 108.4 . . ?
C27 C26 H26D 108.4 . . ?
C19 C26 H26D 108.4 . . ?
H26A C26 H26D 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3' Cu1' N2' 178.5(4) . . ?
O3' Cu1' N3' 99.5(6) . . ?
N2' Cu1' N3' 79.7(5) . . ?
O3' Cu1' N1' 99.9(6) . . ?
N2' Cu1' N1' 80.9(5) . . ?
N3' Cu1' N1' 160.6(6) . . ?
Cu1' O3' H3'A 109.5 . . ?
C1' N1' C18' 120.6(12) . . ?
C1' N1' Cu1' 112.9(8) . . ?
C18' N1' Cu1' 126.4(11) . . ?
C6' N2' C2' 123.2(7) . . ?
C6' N2' Cu1' 117.6(6) . . ?
C2' N2' Cu1' 118.6(6) . . ?
C8' N3' C7' 116.5(10) . . ?
C8' N3' Cu1' 126.2(10) . . ?
C7' N3' Cu1' 117.2(8) . . ?
O1' C1' N1' 127.2(9) . . ?
O1' C1' C2' 117.4(9) . . ?
N1' C1' C2' 115.3(8) . . ?
N2' C2' C3' 119.6(8) . . ?
N2' C2' C1' 112.0(7) . . ?
C3' C2' C1' 128.4(8) . . ?
C2' C3' C4' 118.8(7) . . ?
C2' C3' H3'B 120.6 . . ?
C4' C3' H3'B 120.6 . . ?
C3' C4' C5' 119.9(7) . . ?
C3' C4' H4'A 120.1 . . ?
C5' C4' H4'A 120.1 . . ?
C6' C5' C4' 118.6(7) . . ?
C6' C5' H5'A 120.7 . . ?
C4' C5' H5'A 120.7 . . ?
N2' C6' C5' 119.8(7) . . ?
N2' C6' C7' 114.5(7) . . ?
C5' C6' C7' 125.7(8) . . ?
O2' C7' N3' 130.0(9) . . ?
O2' C7' C6' 119.5(8) . . ?
N3' C7' C6' 110.5(8) . . ?
N3' C8' C9' 131.6(8) . . ?
N3' C8' C13' 108.4(8) . . ?
C9' C8' C13' 120.0 . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' C16' 117.2(6) . . ?
C10' C9' C16' 122.8(6) . . ?
C11' C10' C9' 120.0 . . ?
C11' C10' H10B 120.0 . . ?
C9' C10' H10B 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11B 120.0 . . ?
C12' 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' 121.0(6) . . ?
C8' C13' C14' 119.0(6) . . ?
C13' C14' C15' 117.4(7) . . ?
C13' C14' H14C 108.0 . . ?
C15' C14' H14C 108.0 . . ?
C13' C14' H14D 108.0 . . ?
C15' C14' H14D 108.0 . . ?
H14C C14' H14D 107.2 . . ?
C14' C15' H15D 109.5 . . ?
C14' C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C14' C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C17' C16' C9' 117.3(8) . . ?
C17' C16' H16C 108.0 . . ?
C9' C16' H16C 108.0 . . ?
C17' C16' H16D 108.0 . . ?
C9' C16' H16D 108.0 . . ?
H16C C16' H16D 107.2 . . ?
C16' C17' H17D 109.5 . . ?
C16' C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C16' C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C19' C18' C23' 120.0 . . ?
C19' C18' N1' 111.3(10) . . ?
C23' C18' N1' 128.1(10) . . ?
C18' C19' C20' 120.0 . . ?
C18' C19' C26' 124.7(14) . . ?
C20' C19' C26' 115.3(14) . . ?
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 . . ?
C21' C22' C23' 120.0 . . ?
C21' C22' H22B 120.0 . . ?
C23' C22' H22B 120.0 . . ?
C22' C23' C18' 120.0 . . ?
C22' C23' C24' 135.9(8) . . ?
C18' C23' C24' 104.1(8) . . ?
C25' C24' C23' 95.8(8) . . ?
C25' C24' H24C 112.6 . . ?
C23' C24' H24C 112.6 . . ?
C25' C24' H24D 112.6 . . ?
C23' C24' H24D 112.6 . . ?
H24C C24' H24D 110.1 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C19' C26' C27' 115.1(19) . . ?
C19' C26' H26B 108.5 . . ?
C27' C26' H26B 108.5 . . ?
C19' C26' H26C 108.5 . . ?
C27' C26' H26C 108.5 . . ?
H26B C26' H26C 107.5 . . ?
C26' C27' H27D 109.5 . . ?
C26' C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26' C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C28 N4 C30 116.3(5) . . ?
C28 N4 C32 110.6(6) . . ?
C30 N4 C32 106.9(6) . . ?
C28 N4 C34 116.7(5) . . ?
C30 N4 C34 99.3(4) . . ?
C32 N4 C34 105.9(7) . . ?
N4 C28 C29 114.6(6) . . ?
N4 C28 H28A 108.6 . . ?
C29 C28 H28A 108.6 . . ?
N4 C28 H28B 108.6 . . ?
C29 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N4 112.7(5) . . ?
C31 C30 H30A 109.0 . . ?
N4 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
N4 C30 H30B 109.0 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N4 119.2(10) . . ?
C33 C32 H32A 107.5 . . ?
N4 C32 H32A 107.5 . . ?
C33 C32 H32D 107.5 . . ?
N4 C32 H32D 107.5 . . ?
H32A C32 H32D 107.0 . . ?
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 . . ?
C35 C34 N4 112.0(6) . . ?
C35 C34 H34A 109.2 . . ?
N4 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
N4 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29' C28' H28C 107.7 . . ?
C29' C28' H28D 107.7 . . ?
H28C C28' H28D 107.1 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31' C30' H30C 108.1 . . ?
C31' C30' H30D 108.1 . . ?
H30C C30' H30D 107.3 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C33' C32' H32B 109.5 . . ?
C33' C32' H32C 109.5 . . ?
H32B C32' H32C 108.1 . . ?
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 . . ?
C35' C34' H34C 108.3 . . ?
C35' C34' H34D 108.3 . . ?
H34C C34' H34D 107.4 . . ?
C34' C35' H35D 109.5 . . ?
C34' C35' H35E 109.5 . . ?
H35D C35' H35E 109.5 . . ?
C34' C35' H35F 109.5 . . ?
H35D C35' H35F 109.5 . . ?
H35E C35' H35F 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
O3 Cu1 N1 C18 13.0(13) . . . . ?
N2 Cu1 N1 C18 -169.7(13) . . . . ?
N3 Cu1 N1 C18 -153.5(13) . . . . ?
O3 Cu1 N1 C1 -176.8(8) . . . . ?
N2 Cu1 N1 C1 0.6(8) . . . . ?
N3 Cu1 N1 C1 16.8(19) . . . . ?
O3 Cu1 N2 C6 -101(11) . . . . ?
N3 Cu1 N2 C6 -0.4(6) . . . . ?
N1 Cu1 N2 C6 173.7(7) . . . . ?
O3 Cu1 N2 C2 86(11) . . . . ?
N3 Cu1 N2 C2 -174.1(6) . . . . ?
N1 Cu1 N2 C2 0.0(6) . . . . ?
O3 Cu1 N3 C7 176.0(7) . . . . ?
N2 Cu1 N3 C7 -1.4(7) . . . . ?
N1 Cu1 N3 C7 -17.5(18) . . . . ?
O3 Cu1 N3 C8 -8.5(10) . . . . ?
N2 Cu1 N3 C8 174.1(9) . . . . ?
N1 Cu1 N3 C8 158.0(12) . . . . ?
C18 N1 C1 O1 -11.6(18) . . . . ?
Cu1 N1 C1 O1 177.4(8) . . . . ?
C18 N1 C1 C2 170.0(11) . . . . ?
Cu1 N1 C1 C2 -0.9(10) . . . . ?
C6 N2 C2 C3 1.2(11) . . . . ?
Cu1 N2 C2 C3 174.7(6) . . . . ?
C6 N2 C2 C1 -174.0(7) . . . . ?
Cu1 N2 C2 C1 -0.4(9) . . . . ?
O1 C1 C2 N2 -177.6(8) . . . . ?
N1 C1 C2 N2 0.9(10) . . . . ?
O1 C1 C2 C3 7.6(13) . . . . ?
N1 C1 C2 C3 -173.9(8) . . . . ?
N2 C2 C3 C4 -1.7(11) . . . . ?
C1 C2 C3 C4 172.9(7) . . . . ?
C2 C3 C4 C5 0.9(11) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C2 N2 C6 C5 0.2(11) . . . . ?
Cu1 N2 C6 C5 -173.2(6) . . . . ?
C2 N2 C6 C7 175.3(7) . . . . ?
Cu1 N2 C6 C7 1.8(8) . . . . ?
C4 C5 C6 N2 -1.1(11) . . . . ?
C4 C5 C6 C7 -175.5(7) . . . . ?
C8 N3 C7 O2 6.7(14) . . . . ?
Cu1 N3 C7 O2 -177.4(7) . . . . ?
C8 N3 C7 C6 -173.3(8) . . . . ?
Cu1 N3 C7 C6 2.6(9) . . . . ?
N2 C6 C7 O2 177.2(7) . . . . ?
C5 C6 C7 O2 -8.1(12) . . . . ?
N2 C6 C7 N3 -2.9(10) . . . . ?
C5 C6 C7 N3 171.9(8) . . . . ?
C7 N3 C8 C13 107.2(12) . . . . ?
Cu1 N3 C8 C13 -68.2(13) . . . . ?
C7 N3 C8 C9 -82.3(10) . . . . ?
Cu1 N3 C8 C9 102.4(9) . . . . ?
C13 C8 C9 C10 -0.9(11) . . . . ?
N3 C8 C9 C10 -172.0(8) . . . . ?
C13 C8 C9 C16 -179.0(9) . . . . ?
N3 C8 C9 C16 9.8(11) . . . . ?
C8 C9 C10 C11 -0.9(10) . . . . ?
C16 C9 C10 C11 177.2(9) . . . . ?
C9 C10 C11 C12 1.3(11) . . . . ?
C10 C11 C12 C13 0.2(11) . . . . ?
C11 C12 C13 C8 -2.0(11) . . . . ?
C11 C12 C13 C14 177.3(6) . . . . ?
C9 C8 C13 C12 2.3(11) . . . . ?
N3 C8 C13 C12 172.1(8) . . . . ?
C9 C8 C13 C14 -177.0(7) . . . . ?
N3 C8 C13 C14 -7.2(14) . . . . ?
C12 C13 C14 C15 109.1(8) . . . . ?
C8 C13 C14 C15 -71.5(9) . . . . ?
C10 C9 C16 C17 6.3(11) . . . . ?
C8 C9 C16 C17 -175.6(7) . . . . ?
C1 N1 C18 C23 111.7(11) . . . . ?
Cu1 N1 C18 C23 -78.1(13) . . . . ?
C1 N1 C18 C19 -67.9(16) . . . . ?
Cu1 N1 C18 C19 102.3(13) . . . . ?
N1 C18 C19 C20 176.5(17) . . . . ?
C23 C18 C19 C20 -3.1(10) . . . . ?
N1 C18 C19 C26 -4.1(17) . . . . ?
C23 C18 C19 C26 176.4(15) . . . . ?
C18 C19 C20 C21 3.1(11) . . . . ?
C26 C19 C20 C21 -176.3(16) . . . . ?
C19 C20 C21 C22 -0.3(12) . . . . ?
C20 C21 C22 C23 -2.7(12) . . . . ?
C21 C22 C23 C24 -172.1(11) . . . . ?
C21 C22 C23 C18 2.7(11) . . . . ?
N1 C18 C23 C24 -6.7(18) . . . . ?
C19 C18 C23 C24 172.9(14) . . . . ?
N1 C18 C23 C22 -179.3(14) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
C22 C23 C24 C25 115.8(9) . . . . ?
C18 C23 C24 C25 -57.5(16) . . . . ?
C20 C19 C26 C27 107.8(19) . . . . ?
C18 C19 C26 C27 -72(2) . . . . ?
O3' Cu1' N1' C1' 178.5(9) . . . . ?
N2' Cu1' N1' C1' -0.2(9) . . . . ?
N3' Cu1' N1' C1' -5(2) . . . . ?
O3' Cu1' N1' C18' 2.7(13) . . . . ?
N2' Cu1' N1' C18' -176.0(13) . . . . ?
N3' Cu1' N1' C18' 178.9(14) . . . . ?
O3' Cu1' N2' C6' 55(23) . . . . ?
N3' Cu1' N2' C6' -6.1(7) . . . . ?
N1' Cu1' N2' C6' 175.6(8) . . . . ?
O3' Cu1' N2' C2' -117(23) . . . . ?
N3' Cu1' N2' C2' -178.3(8) . . . . ?
N1' Cu1' N2' C2' 3.5(8) . . . . ?
O3' Cu1' N3' C8' 5.0(12) . . . . ?
N2' Cu1' N3' C8' -176.3(11) . . . . ?
N1' Cu1' N3' C8' -171.1(14) . . . . ?
O3' Cu1' N3' C7' -175.1(9) . . . . ?
N2' Cu1' N3' C7' 3.5(8) . . . . ?
N1' Cu1' N3' C7' 9(2) . . . . ?
C18' N1' C1' O1' -2.4(19) . . . . ?
Cu1' N1' C1' O1' -178.4(10) . . . . ?
C18' N1' C1' C2' 173.4(12) . . . . ?
Cu1' N1' C1' C2' -2.7(13) . . . . ?
C6' N2' C2' C3' 1.3(13) . . . . ?
Cu1' N2' C2' C3' 173.0(7) . . . . ?
C6' N2' C2' C1' -177.3(9) . . . . ?
Cu1' N2' C2' C1' -5.6(10) . . . . ?
O1' C1' C2' N2' -178.5(9) . . . . ?
N1' C1' C2' N2' 5.3(13) . . . . ?
O1' C1' C2' C3' 3.0(16) . . . . ?
N1' C1' C2' C3' -173.2(10) . . . . ?
N2' C2' C3' C4' -2.9(13) . . . . ?
C1' C2' C3' C4' 175.5(9) . . . . ?
C2' C3' C4' C5' 1.3(13) . . . . ?
C3' C4' C5' C6' 1.9(13) . . . . ?
C2' N2' C6' C5' 1.9(13) . . . . ?
Cu1' N2' C6' C5' -169.8(7) . . . . ?
C2' N2' C6' C7' 179.3(8) . . . . ?
Cu1' N2' C6' C7' 7.5(10) . . . . ?
C4' C5' C6' N2' -3.4(13) . . . . ?
C4' C5' C6' C7' 179.5(8) . . . . ?
C8' N3' C7' O2' -2.4(17) . . . . ?
Cu1' N3' C7' O2' 177.7(8) . . . . ?
C8' N3' C7' C6' 179.2(10) . . . . ?
Cu1' N3' C7' C6' -0.7(11) . . . . ?
N2' C6' C7' O2' 177.1(8) . . . . ?
C5' C6' C7' O2' -5.7(14) . . . . ?
N2' C6' C7' N3' -4.3(11) . . . . ?
C5' C6' C7' N3' 172.9(9) . . . . ?
C7' N3' C8' C9' -93.7(11) . . . . ?
Cu1' N3' C8' C9' 86.1(13) . . . . ?
C7' N3' C8' C13' 85.8(11) . . . . ?
Cu1' N3' C8' C13' -94.4(10) . . . . ?
N3' C8' C9' C10' 179.5(12) . . . . ?
C13' C8' C9' C10' 0.0 . . . . ?
N3' C8' C9' C16' 0.8(11) . . . . ?
C13' C8' C9' C16' -178.6(8) . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C16' C9' C10' C11' 178.5(9) . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' C8' 0.0 . . . . ?
C11' C12' C13' C14' 178.9(8) . . . . ?
N3' C8' C13' C12' -179.6(9) . . . . ?
C9' C8' C13' C12' 0.0 . . . . ?
N3' C8' C13' C14' 1.6(10) . . . . ?
C9' C8' C13' C14' -178.9(8) . . . . ?
C12' C13' C14' C15' 11.5(11) . . . . ?
C8' C13' C14' C15' -169.7(7) . . . . ?
C8' C9' C16' C17' 178.7(6) . . . . ?
C10' C9' C16' C17' 0.2(11) . . . . ?
C1' N1' C18' C19' -74.9(13) . . . . ?
Cu1' N1' C18' C19' 100.5(12) . . . . ?
C1' N1' C18' C23' 113.6(14) . . . . ?
Cu1' N1' C18' C23' -70.9(17) . . . . ?
C23' C18' C19' C20' 0.0 . . . . ?
N1' C18' C19' C20' -172.2(14) . . . . ?
C23' C18' C19' C26' -178.0(18) . . . . ?
N1' C18' C19' C26' 9.7(15) . . . . ?
C18' C19' C20' C21' 0.0 . . . . ?
C26' C19' C20' C21' 178.2(16) . . . . ?
C19' C20' C21' C22' 0.0 . . . . ?
C20' C21' C22' C23' 0.0 . . . . ?
C21' C22' C23' C18' 0.0 . . . . ?
C21' C22' C23' C24' 178.2(14) . . . . ?
C19' C18' C23' C22' 0.0 . . . . ?
N1' C18' C23' C22' 170.8(16) . . . . ?
C19' C18' C23' C24' -178.7(10) . . . . ?
N1' C18' C23' C24' -7.9(13) . . . . ?
C22' C23' C24' C25' 72.7(15) . . . . ?
C18' C23' C24' C25' -108.9(8) . . . . ?
C18' C19' C26' C27' -169.3(10) . . . . ?
C20' C19' C26' C27' 13(2) . . . . ?
C30 N4 C28 C29 -58.2(8) . . . . ?
C32 N4 C28 C29 179.7(8) . . . . ?
C34 N4 C28 C29 58.7(8) . . . . ?
C28 N4 C30 C31 -58.8(8) . . . . ?
C32 N4 C30 C31 65.3(9) . . . . ?
C34 N4 C30 C31 175.1(6) . . . . ?
C28 N4 C32 C33 177.1(10) . . . . ?
C30 N4 C32 C33 49.6(13) . . . . ?
C34 N4 C32 C33 -55.6(12) . . . . ?
C28 N4 C34 C35 53.7(8) . . . . ?
C30 N4 C34 C35 179.6(6) . . . . ?
C32 N4 C34 C35 -69.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        73.40
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_Complex16
_database_code_depnum_ccdc_archive 'CCDC 1590010'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[CN(Ph)CC(Ph)-OH...O-C(Ph)C(Ph)CN](Et4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H21 N2 O2, C8 H20 N'
_chemical_formula_sum            'C38 H41 N3 O2'
_chemical_formula_weight         571.74

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'

loop_
_symmetry_equiv_pos_as_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'
'-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                   15.6043(3)
_cell_length_b                   12.4174(3)
_cell_length_c                   16.1889(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3136.83(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3751
_cell_measurement_theta_min      5.3010
_cell_measurement_theta_max      72.9860

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1224
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8923
_exptl_absorpt_correction_T_max  0.9603
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7206
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.31
_diffrn_reflns_theta_max         69.98
_reflns_number_total             2962
_reflns_number_gt                2581
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


# start Validation Reply Form

_vrf_PLAT303_Complex16           
;
PROBLEM:  Full Occupancy H-Atom  H1A    with # Connections       2.00 Check
RESPONSE: This problem was derived from the center symmetry applied to the 
structure, also the H-atom H1A. This hydrogen atom was sited on the middle of
two oxygen atoms forming a strong hydrogen bond intraction O-H...O. The H1A 
was defined by Q-peak with occupany as 0.5, and no constraint was applied.
Same reason accounted for the following two 'Alert C' PLAT751 and PLAT 752.
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0594P)²+0.8887P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2962
_refine_ls_number_parameters     214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1146
_refine_ls_wR_factor_gt          0.1098
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.03160(6) 0.04845(7) 0.44240(5) 0.0234(2) Uani 1 1 d . . .
H1 H 0.0000 0.0000 0.5000 0.028 Uiso 1 2 d S . .
N1 N 0.30375(7) 0.05148(11) 0.31410(8) 0.0302(3) Uani 1 1 d . . .
C1 C 0.16041(8) -0.04816(11) 0.55192(8) 0.0227(3) Uani 1 1 d . . .
H1A H 0.1343 0.0118 0.5783 0.027 Uiso 1 1 calc R . .
C2 C 0.20172(8) -0.12566(13) 0.59883(8) 0.0270(3) Uani 1 1 d . . .
H2A H 0.2041 -0.1183 0.6572 0.032 Uiso 1 1 calc R . .
C3 C 0.23949(8) -0.21373(12) 0.56112(9) 0.0278(3) Uani 1 1 d . . .
H3A H 0.2677 -0.2668 0.5935 0.033 Uiso 1 1 calc R . .
C4 C 0.23603(9) -0.22419(12) 0.47576(9) 0.0277(3) Uani 1 1 d . . .
H4A H 0.2618 -0.2846 0.4496 0.033 Uiso 1 1 calc R . .
C5 C 0.19492(8) -0.14633(11) 0.42857(8) 0.0231(3) Uani 1 1 d . . .
H5A H 0.1928 -0.1538 0.3702 0.028 Uiso 1 1 calc R . .
C6 C 0.15687(7) -0.05771(10) 0.46593(8) 0.0181(3) Uani 1 1 d . . .
C7 C 0.10839(8) 0.02464(10) 0.41738(7) 0.0186(3) Uani 1 1 d . . .
C8 C 0.14369(8) 0.07550(10) 0.34977(7) 0.0189(3) Uani 1 1 d . . .
C9 C 0.23216(8) 0.05897(11) 0.33102(8) 0.0215(3) Uani 1 1 d . . .
C10 C 0.09874(8) 0.15994(10) 0.30126(7) 0.0196(3) Uani 1 1 d . . .
C11 C 0.14380(9) 0.24832(11) 0.27070(8) 0.0245(3) Uani 1 1 d . . .
H11A H 0.2039 0.2527 0.2797 0.029 Uiso 1 1 calc R . .
C12 C 0.10300(10) 0.32984(12) 0.22751(8) 0.0287(3) Uani 1 1 d . . .
H12A H 0.1349 0.3901 0.2085 0.034 Uiso 1 1 calc R . .
C13 C 0.01554(10) 0.32369(12) 0.21191(9) 0.0298(3) Uani 1 1 d . . .
H13A H -0.0127 0.3792 0.1821 0.036 Uiso 1 1 calc R . .
C14 C -0.02991(9) 0.23520(12) 0.24064(8) 0.0283(3) Uani 1 1 d . . .
H14A H -0.0896 0.2299 0.2297 0.034 Uiso 1 1 calc R . .
C15 C 0.01052(8) 0.15441(11) 0.28505(8) 0.0234(3) Uani 1 1 d . . .
H15A H -0.0218 0.0948 0.3047 0.028 Uiso 1 1 calc R . .
N2 N 0.0000 0.0000 0.0000 0.0227(3) Uani 1 2 d S . .
C16 C -0.05631(18) -0.0881(2) 0.03205(17) 0.0258(6) Uani 0.50 1 d P A -1
H16A H -0.1158 -0.0775 0.0124 0.031 Uiso 0.50 1 calc PR A -1
H16B H -0.0566 -0.0874 0.0932 0.031 Uiso 0.50 1 calc PR A -1
C17 C -0.01850(15) -0.20425(14) -0.00203(12) 0.0528(5) Uani 0.50 1 d P A -1
H17A H -0.0545 -0.2631 0.0184 0.079 Uiso 0.50 1 calc PR A -1
H17B H 0.0403 -0.2141 0.0178 0.079 Uiso 0.50 1 calc PR A -1
H17C H -0.0189 -0.2044 -0.0626 0.079 Uiso 0.50 1 calc PR A -1
C18 C -0.00564(18) 0.0086(2) -0.09481(16) 0.0259(6) Uani 0.50 1 d P A -1
H18A H 0.0149 -0.0590 -0.1204 0.031 Uiso 0.50 1 calc PR A -1
H18B H 0.0312 0.0683 -0.1144 0.031 Uiso 0.50 1 calc PR A -1
C19 C -0.10198(13) 0.03012(16) -0.12109(13) 0.0500(5) Uani 0.50 1 d P A -1
H19A H -0.1056 0.0356 -0.1814 0.075 Uiso 0.50 1 calc PR A -1
H19B H -0.1218 0.0976 -0.0961 0.075 Uiso 0.50 1 calc PR A -1
H19C H -0.1381 -0.0295 -0.1020 0.075 Uiso 0.50 1 calc PR A -1
C16' C 0.03569(18) -0.1056(2) -0.03712(17) 0.0254(6) Uani 0.50 1 d P A -2
H16C H 0.0968 -0.1140 -0.0220 0.030 Uiso 0.50 1 calc PR A -2
H16D H 0.0315 -0.1034 -0.0981 0.030 Uiso 0.50 1 calc PR A -2
C17' C -0.01850(15) -0.20425(14) -0.00203(12) 0.0528(5) Uani 0.50 1 d P A -2
H17D H 0.0037 -0.2717 -0.0251 0.079 Uiso 0.50 1 calc PR A -2
H17E H -0.0788 -0.1957 -0.0178 0.079 Uiso 0.50 1 calc PR A -2
H17F H -0.0138 -0.2061 0.0583 0.079 Uiso 0.50 1 calc PR A -2
C18' C -0.09274(17) 0.0141(2) -0.02063(17) 0.0256(6) Uani 0.50 1 d P A -2
H18C H -0.1160 0.0778 0.0085 0.031 Uiso 0.50 1 calc PR A -2
H18D H -0.1256 -0.0501 -0.0027 0.031 Uiso 0.50 1 calc PR A -2
C19' C -0.10198(13) 0.03012(16) -0.12109(13) 0.0500(5) Uani 0.50 1 d P A -2
H19D H -0.1625 0.0396 -0.1354 0.075 Uiso 0.50 1 calc PR A -2
H19E H -0.0794 -0.0336 -0.1494 0.075 Uiso 0.50 1 calc PR A -2
H19F H -0.0695 0.0939 -0.1383 0.075 Uiso 0.50 1 calc PR A -2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C7 1.2990(15) . ?
O1 H1 1.2144(9) . ?
N1 C9 1.1540(17) . ?
C1 C2 1.385(2) . ?
C1 C6 1.3981(17) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(2) . ?
C2 H2A 0.9500 . ?
C3 C4 1.389(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3892(19) . ?
C4 H4A 0.9500 . ?
C5 C6 1.3889(18) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4953(17) . ?
C7 C8 1.3784(18) . ?
C8 C9 1.4283(17) . ?
C8 C10 1.4860(17) . ?
C10 C11 1.3941(18) . ?
C10 C15 1.4030(18) . ?
C11 C12 1.3853(19) . ?
C11 H11A 0.9500 . ?
C12 C13 1.390(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.388(2) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3861(19) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
N2 C18' 1.495(3) . ?
N2 C18' 1.495(3) 5 ?
N2 C16 1.496(3) 5 ?
N2 C16 1.496(3) . ?
N2 C18 1.541(3) . ?
N2 C18 1.541(3) 5 ?
N2 C16' 1.546(3) . ?
N2 C16' 1.546(3) 5 ?
C16 C17 1.653(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.585(3) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C16' H16C 0.9900 . ?
C16' H16D 0.9900 . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?

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
C7 O1 H1 120.08(9) . . ?
C2 C1 C6 120.35(12) . . ?
C2 C1 H1A 119.8 . . ?
C6 C1 H1A 119.8 . . ?
C3 C2 C1 120.35(12) . . ?
C3 C2 H2A 119.8 . . ?
C1 C2 H2A 119.8 . . ?
C2 C3 C4 119.74(13) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C5 119.99(13) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.62(12) . . ?
C6 C5 H5A 119.7 . . ?
C4 C5 H5A 119.7 . . ?
C5 C6 C1 118.94(12) . . ?
C5 C6 C7 121.95(11) . . ?
C1 C6 C7 119.04(11) . . ?
O1 C7 C8 120.79(11) . . ?
O1 C7 C6 117.28(11) . . ?
C8 C7 C6 121.91(11) . . ?
C7 C8 C9 119.28(11) . . ?
C7 C8 C10 123.66(11) . . ?
C9 C8 C10 116.45(11) . . ?
N1 C9 C8 176.10(15) . . ?
C11 C10 C15 117.84(12) . . ?
C11 C10 C8 120.32(11) . . ?
C15 C10 C8 121.83(11) . . ?
C12 C11 C10 121.50(12) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C11 C12 C13 120.18(13) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C14 C13 C12 118.97(13) . . ?
C14 C13 H13A 120.5 . . ?
C12 C13 H13A 120.5 . . ?
C15 C14 C13 120.94(13) . . ?
C15 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
C14 C15 C10 120.54(12) . . ?
C14 C15 H15A 119.7 . . ?
C10 C15 H15A 119.7 . . ?
C18' N2 C18' 180.0(2) . 5 ?
C18' N2 C16 113.93(15) . 5 ?
C18' N2 C16 66.07(15) 5 5 ?
C18' N2 C16 66.07(15) . . ?
C18' N2 C16 113.93(15) 5 . ?
C16 N2 C16 180.0(3) 5 . ?
C18' N2 C18 73.39(15) . . ?
C18' N2 C18 106.61(15) 5 . ?
C16 N2 C18 68.74(15) 5 . ?
C16 N2 C18 111.26(15) . . ?
C18' N2 C18 106.61(15) . 5 ?
C18' N2 C18 73.39(15) 5 5 ?
C16 N2 C18 111.26(15) 5 5 ?
C16 N2 C18 68.74(15) . 5 ?
C18 N2 C18 180.000(18) . 5 ?
C18' N2 C16' 111.16(15) . . ?
C18' N2 C16' 68.84(15) 5 . ?
C16 N2 C16' 105.87(14) 5 . ?
C16 N2 C16' 74.13(14) . . ?
C18 N2 C16' 72.08(15) . . ?
C18 N2 C16' 107.92(15) 5 . ?
C18' N2 C16' 68.84(15) . 5 ?
C18' N2 C16' 111.16(15) 5 5 ?
C16 N2 C16' 74.13(14) 5 5 ?
C16 N2 C16' 105.87(14) . 5 ?
C18 N2 C16' 107.92(15) . 5 ?
C18 N2 C16' 72.08(15) 5 5 ?
C16' N2 C16' 180.0(3) . 5 ?
N2 C16 C17 108.21(17) . . ?
N2 C16 H16A 110.1 . . ?
C17 C16 H16A 110.1 . . ?
N2 C16 H16B 110.1 . . ?
C17 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.46(17) . . ?
N2 C18 H18A 109.8 . . ?
C19 C18 H18A 109.8 . . ?
N2 C18 H18B 109.8 . . ?
C19 C18 H18B 109.8 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C16' H16C 109.9 . . ?
N2 C16' H16D 109.9 . . ?
H16C C16' H16D 108.3 . . ?
N2 C18' H18C 110.0 . . ?
N2 C18' H18D 110.0 . . ?
H18C C18' H18D 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 -0.4(2) . . . . ?
C1 C2 C3 C4 0.1(2) . . . . ?
C2 C3 C4 C5 0.1(2) . . . . ?
C3 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C1 -0.14(19) . . . . ?
C4 C5 C6 C7 -176.90(12) . . . . ?
C2 C1 C6 C5 0.39(18) . . . . ?
C2 C1 C6 C7 177.25(11) . . . . ?
C5 C6 C7 O1 128.35(13) . . . . ?
C1 C6 C7 O1 -48.41(16) . . . . ?
C5 C6 C7 C8 -53.02(17) . . . . ?
C1 C6 C7 C8 130.23(13) . . . . ?
O1 C7 C8 C9 171.08(11) . . . . ?
C6 C7 C8 C9 -7.51(18) . . . . ?
O1 C7 C8 C10 0.38(19) . . . . ?
C6 C7 C8 C10 -178.21(11) . . . . ?
C7 C8 C9 N1 -148(2) . . . . ?
C10 C8 C9 N1 23(2) . . . . ?
C7 C8 C10 C11 141.73(13) . . . . ?
C9 C8 C10 C11 -29.21(17) . . . . ?
C7 C8 C10 C15 -37.86(18) . . . . ?
C9 C8 C10 C15 151.21(12) . . . . ?
C15 C10 C11 C12 1.63(18) . . . . ?
C8 C10 C11 C12 -177.97(12) . . . . ?
C10 C11 C12 C13 -1.6(2) . . . . ?
C11 C12 C13 C14 0.3(2) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C13 C14 C15 C10 -0.6(2) . . . . ?
C11 C10 C15 C14 -0.55(19) . . . . ?
C8 C10 C15 C14 179.05(12) . . . . ?
C18' N2 C16 C17 125.1(2) . . . . ?
C18' N2 C16 C17 -54.9(2) 5 . . . ?
C16 N2 C16 C17 -74.94(17) 5 . . . ?
C18 N2 C16 C17 65.7(2) . . . . ?
C18 N2 C16 C17 -114.3(2) 5 . . . ?
C16' N2 C16 C17 2.66(18) . . . . ?
C16' N2 C16 C17 -177.34(18) 5 . . . ?
C18' N2 C18 C19 3.06(18) . . . . ?
C18' N2 C18 C19 -176.94(18) 5 . . . ?
C16 N2 C18 C19 -121.7(2) 5 . . . ?
C16 N2 C18 C19 58.3(2) . . . . ?
C18 N2 C18 C19 67(16) 5 . . . ?
C16' N2 C18 C19 122.6(2) . . . . ?
C16' N2 C18 C19 -57.4(2) 5 . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        69.98
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.042
####################################################################### 
# 
# 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 1590008'
loop_
_audit_author_name
_audit_author_address
'Deguang Huang' 'Fujian Institute of Research on the Structure of Matter'
_audit_update_record             
;
2017-12-08 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            '[Cu(pincer)-CH=C=NH](Et4N)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H23 Cu N4 O2, C8 H20 N'
_chemical_formula_sum            'C33 H43 Cu N5 O2'
_chemical_formula_weight         605.26

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.71595(18)
_cell_length_b                   11.2474(2)
_cell_length_c                   29.0701(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9634(18)
_cell_angle_gamma                90.00
_cell_volume                     3137.96(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5999
_cell_measurement_theta_min      4.2050
_cell_measurement_theta_max      73.0990

_exptl_crystal_description       column
_exptl_crystal_colour            brown-red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1284
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7424
_exptl_absorpt_correction_T_max  0.9054
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12057
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         4.22
_diffrn_reflns_theta_max         69.99
_reflns_number_total             5912
_reflns_number_gt                5061
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

# start Validation Reply Form
_vrf_PLAT370_Complex12           
;
PROBLEM:  Short   C(sp2)-C(sp1) Bond  C24    -   C25    ..       1.30 Ang. 
RESPONSE: This C=C double bond was conjugated with a shorter C=N bond next to
it, forming a linar structure of CH=C=NH type configuration. 
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT415_Complex12           
;
PROBLEM:  Short Inter D-H..H-X       H4B    ..  H18A    ..       2.13 Ang. 
RESPONSE: This hydrogen bond of N-H was set to point to the phenyl ring since
no acceptor was found in a suitable hydrogen-bond region.
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_Complex12           
;
PROBLEM:   D-H Without Acceptor       N4     --  H4B    ...     Please Check  
RESPONSE: This hydrogen bond of N-H was set to point to the phenyl ring since
no acceptor was found in a suitable hydrogen-bond region.
;

# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0869P)²+3.8543P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5912
_refine_ls_number_parameters     370
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1570
_refine_ls_wR_factor_gt          0.1508
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.071
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78024(4) 0.18147(4) 0.358289(13) 0.02403(15) Uani 1 1 d . . .
O1 O 0.9829(2) 0.25170(19) 0.49039(6) 0.0266(4) Uani 1 1 d . . .
O2 O 1.0197(2) 0.1534(2) 0.25489(7) 0.0401(6) Uani 1 1 d . . .
N1 N 0.8058(2) 0.2199(2) 0.42763(7) 0.0212(5) Uani 1 1 d . . .
N2 N 0.9817(2) 0.19006(19) 0.37204(7) 0.0195(5) Uani 1 1 d . . .
N3 N 0.8298(2) 0.1557(2) 0.29463(8) 0.0280(5) Uani 1 1 d . . .
C1 C 0.9378(3) 0.2293(2) 0.44880(9) 0.0210(5) Uani 1 1 d . . .
C2 C 1.0411(3) 0.2123(2) 0.41556(9) 0.0210(5) Uani 1 1 d . . .
C3 C 1.1843(3) 0.2179(3) 0.42697(9) 0.0241(6) Uani 1 1 d . . .
H3A H 1.2273 0.2332 0.4580 0.029 Uiso 1 1 calc R . .
C4 C 1.2639(3) 0.2005(3) 0.39167(10) 0.0279(6) Uani 1 1 d . . .
H4A H 1.3627 0.2025 0.3987 0.033 Uiso 1 1 calc R . .
C5 C 1.1992(3) 0.1800(3) 0.34592(10) 0.0283(6) Uani 1 1 d . . .
H5A H 1.2525 0.1694 0.3215 0.034 Uiso 1 1 calc R . .
C6 C 1.0558(3) 0.1759(2) 0.33737(9) 0.0240(6) Uani 1 1 d . . .
C7 C 0.9647(3) 0.1598(3) 0.29046(10) 0.0281(6) Uani 1 1 d . . .
C8 C 0.7308(3) 0.1407(3) 0.25319(9) 0.0289(6) Uani 1 1 d . . .
C9 C 0.6843(3) 0.0260(3) 0.24004(10) 0.0329(7) Uani 1 1 d . . .
C10 C 0.5814(4) 0.0134(3) 0.20088(11) 0.0406(8) Uani 1 1 d . . .
H10A H 0.5485 -0.0636 0.1913 0.049 Uiso 1 1 calc R . .
C11 C 0.5274(4) 0.1120(4) 0.17613(12) 0.0446(9) Uani 1 1 d . . .
H11A H 0.4582 0.1021 0.1495 0.054 Uiso 1 1 calc R . .
C12 C 0.5731(4) 0.2255(4) 0.18971(11) 0.0407(8) Uani 1 1 d . . .
H12A H 0.5345 0.2926 0.1725 0.049 Uiso 1 1 calc R . .
C13 C 0.6759(3) 0.2412(3) 0.22864(10) 0.0332(7) Uani 1 1 d . . .
C14 C 0.7240(4) 0.3646(3) 0.24387(12) 0.0429(8) Uani 1 1 d . . .
H14A H 0.7957 0.3593 0.2715 0.064 Uiso 1 1 calc R . .
H14B H 0.6448 0.4107 0.2513 0.064 Uiso 1 1 calc R . .
H14C H 0.7629 0.4039 0.2187 0.064 Uiso 1 1 calc R . .
C15 C 0.7402(4) -0.0806(3) 0.26769(12) 0.0429(8) Uani 1 1 d . . .
H15A H 0.6956 -0.1526 0.2533 0.064 Uiso 1 1 calc R . .
H15B H 0.7204 -0.0734 0.2996 0.064 Uiso 1 1 calc R . .
H15C H 0.8411 -0.0857 0.2682 0.064 Uiso 1 1 calc R . .
C16 C 0.7006(3) 0.2273(3) 0.45684(8) 0.0211(5) Uani 1 1 d . . .
C17 C 0.6814(3) 0.1330(3) 0.48671(9) 0.0252(6) Uani 1 1 d . . .
C18 C 0.5801(3) 0.1425(3) 0.51526(10) 0.0314(7) Uani 1 1 d . . .
H18A H 0.5676 0.0794 0.5360 0.038 Uiso 1 1 calc R . .
C19 C 0.4965(3) 0.2431(3) 0.51389(10) 0.0313(7) Uani 1 1 d . . .
H19A H 0.4279 0.2492 0.5338 0.038 Uiso 1 1 calc R . .
C20 C 0.5140(3) 0.3342(3) 0.48347(10) 0.0287(6) Uani 1 1 d . . .
H20A H 0.4556 0.4023 0.4822 0.034 Uiso 1 1 calc R . .
C21 C 0.6158(3) 0.3280(3) 0.45458(9) 0.0239(6) Uani 1 1 d . . .
C22 C 0.6380(3) 0.4317(3) 0.42387(11) 0.0364(7) Uani 1 1 d . . .
H22A H 0.7126 0.4128 0.4059 0.055 Uiso 1 1 calc R . .
H22B H 0.6641 0.5020 0.4432 0.055 Uiso 1 1 calc R . .
H22C H 0.5517 0.4479 0.4025 0.055 Uiso 1 1 calc R . .
C23 C 0.7695(4) 0.0230(3) 0.48824(12) 0.0368(7) Uani 1 1 d . . .
H23A H 0.7416 -0.0330 0.5109 0.055 Uiso 1 1 calc R . .
H23B H 0.8678 0.0444 0.4974 0.055 Uiso 1 1 calc R . .
H23C H 0.7568 -0.0141 0.4574 0.055 Uiso 1 1 calc R . .
C24 C 0.5739(3) 0.1653(3) 0.34405(10) 0.0335(6) Uani 1 1 d U . .
H24A H 0.5093 0.2205 0.3281 0.040 Uiso 1 1 calc R . .
C25 C 0.5467(3) 0.0630(3) 0.36121(11) 0.0341(6) Uani 1 1 d U . .
N4 N 0.5200(3) -0.0308(3) 0.38060(12) 0.0517(7) Uani 1 1 d U . .
H4B H 0.5499 -0.0295 0.4110 0.062 Uiso 1 1 d R . .
N5 N 0.9642(2) 0.3416(2) 0.61353(8) 0.0227(5) Uani 1 1 d . . .
C26 C 0.8747(3) 0.2369(3) 0.59446(10) 0.0299(6) Uani 1 1 d . . .
H26A H 0.9101 0.2062 0.5666 0.036 Uiso 1 1 calc R . .
H26B H 0.7785 0.2657 0.5842 0.036 Uiso 1 1 calc R . .
C27 C 0.8697(5) 0.1348(3) 0.62837(13) 0.0473(9) Uani 1 1 d . . .
H27A H 0.8098 0.0715 0.6132 0.071 Uiso 1 1 calc R . .
H27B H 0.8322 0.1633 0.6558 0.071 Uiso 1 1 calc R . .
H27C H 0.9640 0.1037 0.6380 0.071 Uiso 1 1 calc R . .
C28 C 1.1089(3) 0.3024(3) 0.63443(12) 0.0365(7) Uani 1 1 d . . .
H28A H 1.1029 0.2561 0.6630 0.044 Uiso 1 1 calc R . .
H28B H 1.1658 0.3739 0.6438 0.044 Uiso 1 1 calc R . .
C29 C 1.1834(4) 0.2279(4) 0.60264(16) 0.0570(11) Uani 1 1 d . . .
H29A H 1.2763 0.2068 0.6188 0.085 Uiso 1 1 calc R . .
H29B H 1.1922 0.2733 0.5745 0.085 Uiso 1 1 calc R . .
H29C H 1.1299 0.1552 0.5940 0.085 Uiso 1 1 calc R . .
C30 C 0.8967(3) 0.4022(3) 0.65125(10) 0.0297(6) Uani 1 1 d . . .
H30A H 0.7968 0.4152 0.6392 0.036 Uiso 1 1 calc R . .
H30B H 0.9022 0.3478 0.6783 0.036 Uiso 1 1 calc R . .
C31 C 0.9612(4) 0.5199(3) 0.66789(11) 0.0396(8) Uani 1 1 d . . .
H31A H 0.9116 0.5529 0.6919 0.059 Uiso 1 1 calc R . .
H31B H 0.9545 0.5753 0.6416 0.059 Uiso 1 1 calc R . .
H31C H 1.0594 0.5079 0.6810 0.059 Uiso 1 1 calc R . .
C32 C 0.9749(3) 0.4270(3) 0.57364(9) 0.0268(6) Uani 1 1 d . . .
H32A H 1.0367 0.4936 0.5857 0.032 Uiso 1 1 calc R . .
H32B H 1.0196 0.3849 0.5500 0.032 Uiso 1 1 calc R . .
C33 C 0.8380(4) 0.4780(3) 0.55005(11) 0.0369(7) Uani 1 1 d . . .
H33A H 0.8550 0.5317 0.5250 0.055 Uiso 1 1 calc R . .
H33B H 0.7937 0.5221 0.5729 0.055 Uiso 1 1 calc R . .
H33C H 0.7766 0.4132 0.5370 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.938(2) . ?
Cu1 C24 1.991(3) . ?
Cu1 C25 2.644(3) . ?
Cu1 N3 2.005(2) . ?
Cu1 N1 2.039(2) . ?
O1 C1 1.246(3) . ?
O2 C7 1.238(4) . ?
N1 C1 1.337(3) . ?
N1 C16 1.430(3) . ?
N2 C2 1.330(3) . ?
N2 C6 1.336(4) . ?
N3 C7 1.335(4) . ?
N3 C8 1.429(3) . ?
C1 C2 1.510(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.391(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.399(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.377(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.517(4) . ?
C8 C13 1.397(5) . ?
C8 C9 1.401(5) . ?
C9 C10 1.400(4) . ?
C9 C15 1.497(5) . ?
C10 C11 1.380(5) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(6) . ?
C11 H11A 0.9500 . ?
C12 C13 1.399(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.509(5) . ?
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 1.396(4) . ?
C16 C17 1.402(4) . ?
C17 C18 1.387(4) . ?
C17 C23 1.501(4) . ?
C18 C19 1.390(5) . ?
C18 H18A 0.9500 . ?
C19 C20 1.381(5) . ?
C19 H19A 0.9500 . ?
C20 C21 1.396(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 C25 1.297(5) . ?
C24 H24A 0.9500 . ?
C25 N4 1.242(5) . ?
N4 H4B 0.8876 . ?
N5 C28 1.509(4) . ?
N5 C26 1.516(4) . ?
N5 C32 1.522(3) . ?
N5 C30 1.523(3) . ?
C26 C27 1.520(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.512(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.512(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.511(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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 C24 177.60(13) . . ?
N2 Cu1 N3 79.48(9) . . ?
C24 Cu1 N3 100.01(11) . . ?
N2 Cu1 N1 79.73(9) . . ?
C24 Cu1 N1 100.88(10) . . ?
N3 Cu1 N1 159.01(9) . . ?
C1 N1 C16 116.4(2) . . ?
C1 N1 Cu1 115.61(17) . . ?
C16 N1 Cu1 127.68(17) . . ?
C2 N2 C6 122.3(2) . . ?
C2 N2 Cu1 118.70(18) . . ?
C6 N2 Cu1 118.94(18) . . ?
C7 N3 C8 117.9(2) . . ?
C7 N3 Cu1 117.33(18) . . ?
C8 N3 Cu1 124.61(18) . . ?
O1 C1 N1 129.0(2) . . ?
O1 C1 C2 118.6(2) . . ?
N1 C1 C2 112.4(2) . . ?
N2 C2 C3 120.6(2) . . ?
N2 C2 C1 113.5(2) . . ?
C3 C2 C1 125.9(2) . . ?
C2 C3 C4 118.1(2) . . ?
C2 C3 H3A 120.9 . . ?
C4 C3 H3A 120.9 . . ?
C3 C4 C5 120.4(3) . . ?
C3 C4 H4A 119.8 . . ?
C5 C4 H4A 119.8 . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
N2 C6 C5 120.6(2) . . ?
N2 C6 C7 112.6(2) . . ?
C5 C6 C7 126.8(3) . . ?
O2 C7 N3 129.2(3) . . ?
O2 C7 C6 119.4(3) . . ?
N3 C7 C6 111.5(2) . . ?
C13 C8 C9 121.6(3) . . ?
C13 C8 N3 119.2(3) . . ?
C9 C8 N3 119.0(3) . . ?
C10 C9 C8 118.3(3) . . ?
C10 C9 C15 120.6(3) . . ?
C8 C9 C15 121.1(3) . . ?
C11 C10 C9 120.5(3) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 C12 120.8(3) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C11 C12 C13 120.2(3) . . ?
C11 C12 H12A 119.9 . . ?
C13 C12 H12A 119.9 . . ?
C8 C13 C12 118.6(3) . . ?
C8 C13 C14 121.2(3) . . ?
C12 C13 C14 120.2(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 . . ?
C21 C16 C17 120.6(3) . . ?
C21 C16 N1 119.4(2) . . ?
C17 C16 N1 120.0(2) . . ?
C18 C17 C16 119.2(3) . . ?
C18 C17 C23 120.0(3) . . ?
C16 C17 C23 120.8(3) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 119.6(3) . . ?
C20 C19 H19A 120.2 . . ?
C18 C19 H19A 120.2 . . ?
C19 C20 C21 121.2(3) . . ?
C19 C20 H20A 119.4 . . ?
C21 C20 H20A 119.4 . . ?
C20 C21 C16 118.7(3) . . ?
C20 C21 C22 119.9(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 . . ?
C25 C24 Cu1 105.1(2) . . ?
C25 C24 H24A 127.5 . . ?
Cu1 C24 H24A 127.5 . . ?
N4 C25 C24 175.4(3) . . ?
C25 N4 H4B 112.4 . . ?
C28 N5 C26 111.4(2) . . ?
C28 N5 C32 108.8(2) . . ?
C26 N5 C32 108.3(2) . . ?
C28 N5 C30 108.6(2) . . ?
C26 N5 C30 108.9(2) . . ?
C32 N5 C30 110.8(2) . . ?
N5 C26 C27 115.1(3) . . ?
N5 C26 H26A 108.5 . . ?
C27 C26 H26A 108.5 . . ?
N5 C26 H26B 108.5 . . ?
C27 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 114.9(3) . . ?
N5 C28 H28A 108.5 . . ?
C29 C28 H28A 108.5 . . ?
N5 C28 H28B 108.5 . . ?
C29 C28 H28B 108.5 . . ?
H28A C28 H28B 107.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N5 114.7(2) . . ?
C31 C30 H30A 108.6 . . ?
N5 C30 H30A 108.6 . . ?
C31 C30 H30B 108.6 . . ?
N5 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N5 115.2(2) . . ?
C33 C32 H32A 108.5 . . ?
N5 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
N5 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
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 . . ?

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
N2 Cu1 N1 C1 -1.5(2) . . . . ?
C24 Cu1 N1 C1 176.1(2) . . . . ?
N3 Cu1 N1 C1 -9.6(4) . . . . ?
N2 Cu1 N1 C16 -175.4(2) . . . . ?
C24 Cu1 N1 C16 2.2(3) . . . . ?
N3 Cu1 N1 C16 176.5(3) . . . . ?
C24 Cu1 N2 C2 -104(2) . . . . ?
N3 Cu1 N2 C2 178.2(2) . . . . ?
N1 Cu1 N2 C2 1.1(2) . . . . ?
C24 Cu1 N2 C6 78(2) . . . . ?
N3 Cu1 N2 C6 -0.4(2) . . . . ?
N1 Cu1 N2 C6 -177.5(2) . . . . ?
N2 Cu1 N3 C7 -2.1(2) . . . . ?
C24 Cu1 N3 C7 -179.7(2) . . . . ?
N1 Cu1 N3 C7 5.9(4) . . . . ?
N2 Cu1 N3 C8 -178.0(3) . . . . ?
C24 Cu1 N3 C8 4.4(3) . . . . ?
N1 Cu1 N3 C8 -170.0(3) . . . . ?
C16 N1 C1 O1 -5.3(4) . . . . ?
Cu1 N1 C1 O1 -180.0(2) . . . . ?
C16 N1 C1 C2 176.2(2) . . . . ?
Cu1 N1 C1 C2 1.6(3) . . . . ?
C6 N2 C2 C3 -2.1(4) . . . . ?
Cu1 N2 C2 C3 179.3(2) . . . . ?
C6 N2 C2 C1 178.0(2) . . . . ?
Cu1 N2 C2 C1 -0.6(3) . . . . ?
O1 C1 C2 N2 -179.3(2) . . . . ?
N1 C1 C2 N2 -0.7(3) . . . . ?
O1 C1 C2 C3 0.8(4) . . . . ?
N1 C1 C2 C3 179.4(3) . . . . ?
N2 C2 C3 C4 0.4(4) . . . . ?
C1 C2 C3 C4 -179.7(3) . . . . ?
C2 C3 C4 C5 1.1(4) . . . . ?
C3 C4 C5 C6 -1.0(4) . . . . ?
C2 N2 C6 C5 2.1(4) . . . . ?
Cu1 N2 C6 C5 -179.3(2) . . . . ?
C2 N2 C6 C7 -176.1(3) . . . . ?
Cu1 N2 C6 C7 2.5(3) . . . . ?
C4 C5 C6 N2 -0.5(4) . . . . ?
C4 C5 C6 C7 177.4(3) . . . . ?
C8 N3 C7 O2 0.7(5) . . . . ?
Cu1 N3 C7 O2 -175.5(3) . . . . ?
C8 N3 C7 C6 -180.0(3) . . . . ?
Cu1 N3 C7 C6 3.8(3) . . . . ?
N2 C6 C7 O2 175.4(3) . . . . ?
C5 C6 C7 O2 -2.7(5) . . . . ?
N2 C6 C7 N3 -4.0(4) . . . . ?
C5 C6 C7 N3 177.9(3) . . . . ?
C7 N3 C8 C13 -89.9(4) . . . . ?
Cu1 N3 C8 C13 86.0(3) . . . . ?
C7 N3 C8 C9 94.4(3) . . . . ?
Cu1 N3 C8 C9 -89.7(3) . . . . ?
C13 C8 C9 C10 0.8(4) . . . . ?
N3 C8 C9 C10 176.4(3) . . . . ?
C13 C8 C9 C15 -177.7(3) . . . . ?
N3 C8 C9 C15 -2.1(4) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C15 C9 C10 C11 178.3(3) . . . . ?
C9 C10 C11 C12 -0.5(5) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C9 C8 C13 C12 -0.8(4) . . . . ?
N3 C8 C13 C12 -176.3(3) . . . . ?
C9 C8 C13 C14 178.4(3) . . . . ?
N3 C8 C13 C14 2.8(4) . . . . ?
C11 C12 C13 C8 0.1(5) . . . . ?
C11 C12 C13 C14 -179.1(3) . . . . ?
C1 N1 C16 C21 109.1(3) . . . . ?
Cu1 N1 C16 C21 -77.0(3) . . . . ?
C1 N1 C16 C17 -72.2(3) . . . . ?
Cu1 N1 C16 C17 101.7(3) . . . . ?
C21 C16 C17 C18 -2.2(4) . . . . ?
N1 C16 C17 C18 179.1(2) . . . . ?
C21 C16 C17 C23 178.2(3) . . . . ?
N1 C16 C17 C23 -0.5(4) . . . . ?
C16 C17 C18 C19 1.1(4) . . . . ?
C23 C17 C18 C19 -179.3(3) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C16 0.1(4) . . . . ?
C19 C20 C21 C22 -176.4(3) . . . . ?
C17 C16 C21 C20 1.6(4) . . . . ?
N1 C16 C21 C20 -179.7(2) . . . . ?
C17 C16 C21 C22 178.0(3) . . . . ?
N1 C16 C21 C22 -3.3(4) . . . . ?
N2 Cu1 C24 C25 29(3) . . . . ?
N3 Cu1 C24 C25 106.7(2) . . . . ?
N1 Cu1 C24 C25 -75.3(2) . . . . ?
Cu1 C24 C25 N4 89(4) . . . . ?
C28 N5 C26 C27 52.3(4) . . . . ?
C32 N5 C26 C27 171.9(3) . . . . ?
C30 N5 C26 C27 -67.6(3) . . . . ?
C26 N5 C28 C29 53.2(4) . . . . ?
C32 N5 C28 C29 -66.2(4) . . . . ?
C30 N5 C28 C29 173.2(3) . . . . ?
C28 N5 C30 C31 68.1(3) . . . . ?
C26 N5 C30 C31 -170.3(3) . . . . ?
C32 N5 C30 C31 -51.3(3) . . . . ?
C28 N5 C32 C33 -177.9(2) . . . . ?
C26 N5 C32 C33 60.8(3) . . . . ?
C30 N5 C32 C33 -58.6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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 1590005'
_audit_update_record             
;
2018-12-11 deposited with the CCDC.	2019-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
The two naphthalin rings and the Et4N+ cation molecule of this structure was treated
as disordered models with occupancies of 55/45, respectively. The occupancy of DMF 
set to 50% according to its symmetrical location in the model, which offers the other 
50% occupancy after using 'grow' command. The distance of 2.37 angstrom between the 
original half DMF molecule and the other symmetrical half DMF also indicates that these
two parts are NOT independent units.   
;
_chemical_name_common            '[Cu(NNN-Naph)-OH-Cu(NNN-Naph)](Et4N).DMF'
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H35 Cu2 N6 O5, C8 H20 N, C3 H7 N O'
_chemical_formula_sum            'C65 H62 Cu2 N8 O6'
_chemical_formula_weight         1178.31

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 2 '
_symmetry_space_group_name_Hall  'I 2y'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   14.5931(5)
_cell_length_b                   12.2058(5)
_cell_length_c                   16.6043(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.409(3)
_cell_angle_gamma                90.00
_cell_volume                     2944.41(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3223
_cell_measurement_theta_min      3.8320
_cell_measurement_theta_max      72.7540

_exptl_crystal_description       block
_exptl_crystal_colour            dark-blue
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1228
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5795
_exptl_absorpt_correction_T_max  0.7186
_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_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  Mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5594
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5641
_diffrn_reflns_av_R_equivalents  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.86
_diffrn_reflns_theta_max         71.88
_reflns_number_total             4158
_reflns_number_gt                4086
_reflns_threshold_expression     >2sigma(I)

_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-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;


# start Validation Reply Form
_vrf_PLAT090_Complex9            
;
PROBLEM:   Poor Data / Parameter Ratio (Zmax > 18) ........       5.08 Note  
RESPONSE: This problem is derived from the low quality crystal used for X-ray
         data collection, which leads to a number of disorder in the structure 
          model, including all the atoms on the two naphthalin rings and atoms 
          on the one half of tetraethylammonium cation.
;

# end Validation Reply Form

# start Validation Reply Form
_vrf_PLAT420_Complex9            
;
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 atom of -OH group in this structure. The direction 
          of hydrogen atom H6A was determined according to the angle direction
          of hydroxide bridged [Cu(1)-O(3)-Cu(1a)] moiety. 
;

# end Validation Reply Form


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1183P)²+2.5270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(4)
_refine_ls_number_reflns         4158
_refine_ls_number_parameters     596
_refine_ls_number_restraints     1040
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1517
_refine_ls_wR_factor_gt          0.1495
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      0.998
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.92052(3) 0.43601(4) 0.56745(3) 0.03356(17) Uani 1 1 d U A .
O1 O 0.7953(2) 0.7225(3) 0.4928(2) 0.0605(8) Uani 1 1 d U . .
O2 O 0.9004(2) 0.3324(3) 0.79687(17) 0.0545(8) Uani 1 1 d U . .
O3 O 1.0000 0.3666(3) 0.5000 0.0337(7) Uani 1 2 d SU . .
H3A H 1.0000 0.2888 0.5000 0.040 Uiso 1 2 calc SR . .
N1 N 0.8716(2) 0.5546(3) 0.4920(2) 0.0412(6) Uani 1 1 d U . .
N2 N 0.8580(2) 0.5240(3) 0.6411(2) 0.0422(7) Uani 1 1 d U . .
N3 N 0.9268(2) 0.3348(3) 0.66050(19) 0.0395(6) Uani 1 1 d U . .
C1 C 0.8289(3) 0.6379(4) 0.5257(3) 0.0473(8) Uani 1 1 d U B .
C2 C 0.8195(3) 0.6174(4) 0.6138(3) 0.0486(8) Uani 1 1 d U B .
C3 C 0.7738(3) 0.6838(5) 0.6654(3) 0.0599(11) Uani 1 1 d U . .
H3B H 0.7467 0.7512 0.6472 0.072 Uiso 1 1 calc R B .
C4 C 0.7695(4) 0.6481(6) 0.7436(4) 0.0677(12) Uani 1 1 d U B .
H4A H 0.7386 0.6918 0.7799 0.081 Uiso 1 1 calc R . .
C5 C 0.8094(4) 0.5493(6) 0.7709(3) 0.0636(11) Uani 1 1 d U . .
H5A H 0.8061 0.5255 0.8250 0.076 Uiso 1 1 calc R B .
C6 C 0.8547(3) 0.4859(4) 0.7156(3) 0.0478(8) Uani 1 1 d U A .
C7 C 0.8980(3) 0.3749(4) 0.7293(2) 0.0446(8) Uani 1 1 d U A .
C8 C 0.967(3) 0.233(2) 0.661(3) 0.0394(14) Uani 0.551(14) 1 d PU A 1
C9 C 1.0488(15) 0.1986(13) 0.7095(12) 0.0416(18) Uani 0.551(14) 1 d PU A 1
H9A H 1.0807 0.2513 0.7437 0.050 Uiso 0.551(14) 1 calc PR A 1
C10 C 1.0826(9) 0.0960(12) 0.7093(8) 0.0452(18) Uani 0.551(14) 1 d PU A 1
H10A H 1.1394 0.0804 0.7399 0.054 Uiso 0.551(14) 1 calc PR A 1
C11 C 1.0391(8) 0.0172(10) 0.6680(7) 0.0455(16) Uani 0.551(14) 1 d PU A 1
H11A H 1.0647 -0.0544 0.6689 0.055 Uiso 0.551(14) 1 calc PR A 1
C12 C 0.9513(8) 0.0388(10) 0.6206(7) 0.0450(15) Uani 0.551(14) 1 d PU A 1
C13 C 0.9027(7) -0.0452(8) 0.5785(6) 0.0485(16) Uani 0.551(14) 1 d PU A 1
H13A H 0.9254 -0.1181 0.5825 0.058 Uiso 0.551(14) 1 calc PR A 1
C14 C 0.8213(8) -0.0232(8) 0.5306(7) 0.0474(16) Uani 0.551(14) 1 d PU A 1
H14A H 0.7896 -0.0799 0.5003 0.057 Uiso 0.551(14) 1 calc PR A 1
C15 C 0.7875(9) 0.0827(11) 0.5279(7) 0.0459(17) Uani 0.551(14) 1 d PU A 1
H15A H 0.7312 0.0977 0.4962 0.055 Uiso 0.551(14) 1 calc PR A 1
C16 C 0.8312(11) 0.1637(19) 0.5681(12) 0.0419(18) Uani 0.551(14) 1 d PU A 1
H16A H 0.8055 0.2352 0.5643 0.050 Uiso 0.551(14) 1 calc PR A 1
C17 C 0.9158(12) 0.1471(18) 0.6168(11) 0.0409(15) Uani 0.551(14) 1 d PU A 1
C8' C 0.965(4) 0.224(3) 0.662(3) 0.0400(15) Uani 0.449(14) 1 d PU A 2
C9' C 1.0524(19) 0.2155(16) 0.7017(15) 0.0403(18) Uani 0.449(14) 1 d PU A 2
H9'A H 1.0815 0.2746 0.7314 0.048 Uiso 0.449(14) 1 calc PR A 2
C10' C 1.0967(12) 0.1100(15) 0.6949(10) 0.0448(19) Uani 0.449(14) 1 d PU A 2
H10B H 1.1545 0.0980 0.7249 0.054 Uiso 0.449(14) 1 calc PR A 2
C11' C 1.0585(10) 0.0249(13) 0.6462(8) 0.0458(18) Uani 0.449(14) 1 d PU A 2
H11B H 1.0897 -0.0431 0.6429 0.055 Uiso 0.449(14) 1 calc PR A 2
C12' C 0.9722(10) 0.0429(13) 0.6019(8) 0.0442(15) Uani 0.449(14) 1 d PU A 2
C13' C 0.9279(9) -0.0445(10) 0.5528(8) 0.0466(17) Uani 0.449(14) 1 d PU A 2
H13B H 0.9547 -0.1154 0.5530 0.056 Uiso 0.449(14) 1 calc PR A 2
C14' C 0.8459(9) -0.0235(11) 0.5055(8) 0.0470(17) Uani 0.449(14) 1 d PU A 2
H14B H 0.8181 -0.0801 0.4723 0.056 Uiso 0.449(14) 1 calc PR A 2
C15' C 0.8039(11) 0.0787(14) 0.5059(9) 0.0451(19) Uani 0.449(14) 1 d PU A 2
H15B H 0.7491 0.0929 0.4719 0.054 Uiso 0.449(14) 1 calc PR A 2
C16' C 0.8460(14) 0.166(2) 0.5606(15) 0.0432(19) Uani 0.449(14) 1 d PU A 2
H16B H 0.8174 0.2354 0.5629 0.052 Uiso 0.449(14) 1 calc PR A 2
C17' C 0.9276(15) 0.144(2) 0.6081(14) 0.0411(16) Uani 0.449(14) 1 d PU A 2
C18 C 0.8794(18) 0.560(2) 0.4050(13) 0.0441(13) Uani 0.564(18) 1 d PU B 1
C19 C 0.9366(10) 0.6387(12) 0.3713(7) 0.0443(16) Uani 0.564(18) 1 d PU B 1
H19A H 0.9702 0.6905 0.4051 0.053 Uiso 0.564(18) 1 calc PR B 1
C20 C 0.9428(9) 0.6389(11) 0.2874(8) 0.0481(18) Uani 0.564(18) 1 d PU B 1
H20A H 0.9810 0.6911 0.2644 0.058 Uiso 0.564(18) 1 calc PR B 1
C21 C 0.8933(8) 0.5631(12) 0.2372(7) 0.0500(18) Uani 0.564(18) 1 d PU B 1
H21A H 0.8987 0.5645 0.1806 0.060 Uiso 0.564(18) 1 calc PR B 1
C22 C 0.8374(8) 0.4869(11) 0.2680(7) 0.0477(15) Uani 0.564(18) 1 d PU B 1
C23 C 0.7837(8) 0.4158(11) 0.2183(6) 0.0471(18) Uani 0.564(18) 1 d PU B 1
H23A H 0.7829 0.4229 0.1613 0.057 Uiso 0.564(18) 1 calc PR B 1
C24 C 0.7315(8) 0.3349(11) 0.2498(7) 0.0512(18) Uani 0.564(18) 1 d PU B 1
H24A H 0.6981 0.2846 0.2145 0.061 Uiso 0.564(18) 1 calc PR B 1
C25 C 0.7272(9) 0.3263(10) 0.3349(7) 0.0483(16) Uani 0.564(18) 1 d PU B 1
H25A H 0.6920 0.2701 0.3568 0.058 Uiso 0.564(18) 1 calc PR B 1
C26 C 0.7748(11) 0.4006(12) 0.3845(6) 0.0454(14) Uani 0.564(18) 1 d PU B 1
H26A H 0.7698 0.3977 0.4411 0.055 Uiso 0.564(18) 1 calc PR B 1
C27 C 0.8307(11) 0.4810(12) 0.3536(7) 0.0449(13) Uani 0.564(18) 1 d PU B 1
C18' C 0.885(2) 0.566(3) 0.4121(17) 0.0431(14) Uani 0.436(18) 1 d PU B 2
C19' C 0.9405(14) 0.6522(16) 0.3912(10) 0.0458(17) Uani 0.436(18) 1 d PU B 2
H19B H 0.9659 0.7017 0.4315 0.055 Uiso 0.436(18) 1 calc PR B 2
C20' C 0.9592(11) 0.6659(13) 0.3084(10) 0.0490(19) Uani 0.436(18) 1 d PU B 2
H20B H 1.0021 0.7192 0.2937 0.059 Uiso 0.436(18) 1 calc PR B 2
C21' C 0.9116(11) 0.5973(14) 0.2490(11) 0.0491(19) Uani 0.436(18) 1 d PU B 2
H21B H 0.9210 0.6057 0.1935 0.059 Uiso 0.436(18) 1 calc PR B 2
C22' C 0.8500(9) 0.5161(11) 0.2731(8) 0.0469(16) Uani 0.436(18) 1 d PGU B 2
C23' C 0.8037(9) 0.4518(12) 0.2133(6) 0.0499(19) Uani 0.436(18) 1 d PGU B 2
H23B H 0.8118 0.4648 0.1580 0.060 Uiso 0.436(18) 1 calc PR B 2
C24' C 0.7456(8) 0.3685(11) 0.2344(7) 0.051(2) Uani 0.436(18) 1 d PGU B 2
H24B H 0.7140 0.3245 0.1936 0.061 Uiso 0.436(18) 1 calc PR B 2
C25' C 0.7338(10) 0.3495(11) 0.3154(8) 0.0498(18) Uani 0.436(18) 1 d PGU B 2
H25B H 0.6941 0.2926 0.3298 0.060 Uiso 0.436(18) 1 calc PR B 2
C26' C 0.7801(13) 0.4139(14) 0.3751(6) 0.0469(17) Uani 0.436(18) 1 d PGU B 2
H26B H 0.7720 0.4009 0.4304 0.056 Uiso 0.436(18) 1 calc PR B 2
C27' C 0.8382(13) 0.4972(13) 0.3540(7) 0.0449(14) Uani 0.436(18) 1 d PGU B 2
N4 N 0.5000 0.7027(6) 0.5000 0.0557(11) Uani 0.440(16) 2 d SPU . 1
C28 C 0.5175(13) 0.634(2) 0.5803(13) 0.060(2) Uani 0.440(16) 1 d PU . 1
H28A H 0.5774 0.5955 0.5815 0.073 Uiso 0.440(16) 1 calc PR . 1
H28B H 0.5194 0.6832 0.6278 0.073 Uiso 0.440(16) 1 calc PR . 1
C29 C 0.4432(14) 0.5540(17) 0.5838(10) 0.070(3) Uani 0.440(16) 1 d PU . 1
H29A H 0.4537 0.5109 0.6335 0.105 Uiso 0.440(16) 1 calc PR . 1
H29B H 0.4419 0.5052 0.5368 0.105 Uiso 0.440(16) 1 calc PR . 1
H29C H 0.3842 0.5925 0.5832 0.105 Uiso 0.440(16) 1 calc PR . 1
C30 C 0.5803(18) 0.7924(17) 0.5093(16) 0.062(2) Uani 0.440(16) 1 d PU . 1
H30A H 0.5837 0.8239 0.5644 0.074 Uiso 0.440(16) 1 calc PR . 1
H30B H 0.6399 0.7562 0.5028 0.074 Uiso 0.440(16) 1 calc PR . 1
C31 C 0.5657(13) 0.8836(16) 0.4482(9) 0.071(3) Uani 0.440(16) 1 d PU . 1
H31A H 0.6162 0.9365 0.4566 0.107 Uiso 0.440(16) 1 calc PR . 1
H31B H 0.5072 0.9205 0.4548 0.107 Uiso 0.440(16) 1 calc PR . 1
H31C H 0.5641 0.8532 0.3934 0.107 Uiso 0.440(16) 1 calc PR . 1
N4' N 0.5000 0.7027(6) 0.5000 0.0557(11) Uani 0.560(16) 2 d SPU . 2
C28' C 0.4911(9) 0.6333(16) 0.5733(10) 0.058(2) Uani 0.560(16) 1 d PU . 2
H28C H 0.4996 0.6812 0.6215 0.070 Uiso 0.560(16) 1 calc PR . 2
H28D H 0.5423 0.5797 0.5775 0.070 Uiso 0.560(16) 1 calc PR . 2
C29' C 0.4011(10) 0.5701(12) 0.5769(8) 0.065(2) Uani 0.560(16) 1 d PU . 2
H29D H 0.4028 0.5301 0.6282 0.097 Uiso 0.560(16) 1 calc PR . 2
H29E H 0.3934 0.5181 0.5317 0.097 Uiso 0.560(16) 1 calc PR . 2
H29F H 0.3493 0.6216 0.5730 0.097 Uiso 0.560(16) 1 calc PR . 2
C30' C 0.5863(13) 0.7644(14) 0.5093(12) 0.062(2) Uani 0.560(16) 1 d PU . 2
H30C H 0.6378 0.7117 0.5178 0.074 Uiso 0.560(16) 1 calc PR . 2
H30D H 0.5867 0.8100 0.5586 0.074 Uiso 0.560(16) 1 calc PR . 2
C31' C 0.6036(9) 0.8378(14) 0.4393(7) 0.072(2) Uani 0.560(16) 1 d PU . 2
H31D H 0.6641 0.8726 0.4499 0.109 Uiso 0.560(16) 1 calc PR . 2
H31E H 0.5559 0.8944 0.4329 0.109 Uiso 0.560(16) 1 calc PR . 2
H31F H 0.6023 0.7941 0.3897 0.109 Uiso 0.560(16) 1 calc PR . 2
O4 O 0.5511(8) 0.3083(12) 0.5601(6) 0.118(4) Uani 0.50 1 d PDU C 1
N5 N 0.6246(9) 0.4007(11) 0.6638(8) 0.128(4) Uani 0.50 1 d PDU C 1
C32 C 0.5589(10) 0.3281(12) 0.6336(8) 0.127(4) Uani 0.50 1 d PDU C 1
H32A H 0.5198 0.2933 0.6685 0.152 Uiso 0.50 1 calc PR C 1
C33 C 0.6788(13) 0.455(2) 0.6097(11) 0.148(5) Uani 0.50 1 d PDU C 1
H33A H 0.7286 0.4947 0.6405 0.222 Uiso 0.50 1 calc PR C 1
H33B H 0.6403 0.5059 0.5761 0.222 Uiso 0.50 1 calc PR C 1
H33C H 0.7051 0.4002 0.5750 0.222 Uiso 0.50 1 calc PR C 1
C34 C 0.6182(14) 0.419(2) 0.7451(9) 0.139(5) Uani 0.50 1 d PDU C 1
H34A H 0.5594 0.3903 0.7602 0.208 Uiso 0.50 1 calc PR C 1
H34B H 0.6216 0.4978 0.7561 0.208 Uiso 0.50 1 calc PR C 1
H34C H 0.6690 0.3817 0.7769 0.208 Uiso 0.50 1 calc PR 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 O3 1.8875(17) . ?
Cu1 N2 1.922(3) . ?
Cu1 N3 1.974(3) . ?
Cu1 N1 2.001(3) . ?
O1 C1 1.246(6) . ?
O2 C7 1.233(5) . ?
O3 Cu1 1.8875(17) 2_756 ?
O3 H3A 0.9500 . ?
N1 C1 1.342(6) . ?
N1 C18' 1.37(3) . ?
N1 C18 1.46(2) . ?
N2 C6 1.326(6) . ?
N2 C2 1.331(6) . ?
N3 C7 1.347(5) . ?
N3 C8 1.38(3) . ?
N3 C8' 1.46(4) . ?
C1 C2 1.504(7) . ?
C2 C3 1.393(6) . ?
C3 C4 1.377(9) . ?
C3 H3B 0.9500 . ?
C4 C5 1.396(10) . ?
C4 H4A 0.9500 . ?
C5 C6 1.412(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.503(7) . ?
C8 C9 1.44(5) . ?
C8 C17 1.44(4) . ?
C9 C10 1.35(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.310(16) . ?
C10 H10A 0.9500 . ?
C11 C12 1.463(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.396(14) . ?
C12 C17 1.42(2) . ?
C13 C14 1.392(13) . ?
C13 H13A 0.9500 . ?
C14 C15 1.383(15) . ?
C14 H14A 0.9500 . ?
C15 C16 1.32(2) . ?
C15 H15A 0.9500 . ?
C16 C17 1.43(2) . ?
C16 H16A 0.9500 . ?
C8' C9' 1.38(6) . ?
C8' C17' 1.41(5) . ?
C9' C10' 1.45(3) . ?
C9' H9'A 0.9500 . ?
C10' C11' 1.40(2) . ?
C10' H10B 0.9500 . ?
C11' C12' 1.413(17) . ?
C11' H11B 0.9500 . ?
C12' C17' 1.40(3) . ?
C12' C13' 1.457(17) . ?
C13' C14' 1.392(15) . ?
C13' H13B 0.9500 . ?
C14' C15' 1.390(19) . ?
C14' H14B 0.9500 . ?
C15' C16' 1.49(3) . ?
C15' H15B 0.9500 . ?
C16' C17' 1.39(3) . ?
C16' H16B 0.9500 . ?
C18 C19 1.42(3) . ?
C18 C27 1.43(2) . ?
C19 C20 1.405(14) . ?
C19 H19A 0.9500 . ?
C20 C21 1.400(14) . ?
C20 H20A 0.9500 . ?
C21 C22 1.368(14) . ?
C21 H21A 0.9500 . ?
C22 C23 1.388(13) . ?
C22 C27 1.435(12) . ?
C23 C24 1.380(13) . ?
C23 H23A 0.9500 . ?
C24 C25 1.424(12) . ?
C24 H24A 0.9500 . ?
C25 C26 1.369(12) . ?
C25 H25A 0.9500 . ?
C26 C27 1.405(12) . ?
C26 H26A 0.9500 . ?
C18' C19' 1.39(4) . ?
C18' C27' 1.41(2) . ?
C19' C20' 1.436(19) . ?
C19' H19B 0.9500 . ?
C20' C21' 1.425(18) . ?
C20' H20B 0.9500 . ?
C21' C22' 1.420(15) . ?
C21' H21B 0.9500 . ?
C22' C23' 1.3900 . ?
C22' C27' 1.3900 . ?
C23' C24' 1.3900 . ?
C23' H23B 0.9500 . ?
C24' C25' 1.3900 . ?
C24' H24B 0.9500 . ?
C25' C26' 1.3900 . ?
C25' H25B 0.9500 . ?
C26' C27' 1.3900 . ?
C26' H26B 0.9500 . ?
N4 C28 1.58(2) 2_656 ?
N4 C28 1.58(2) . ?
N4 C30 1.60(3) . ?
N4 C30 1.60(3) 2_656 ?
C28 C29 1.46(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.51(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28' C29' 1.529(16) . ?
C28' H28C 0.9900 . ?
C28' H28D 0.9900 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30' C31' 1.51(2) . ?
C30' H30C 0.9900 . ?
C30' H30D 0.9900 . ?
C31' H31D 0.9800 . ?
C31' H31E 0.9800 . ?
C31' H31F 0.9800 . ?
O4 C32 1.239(9) . ?
N5 C32 1.366(9) . ?
N5 C34 1.381(9) . ?
N5 C33 1.412(9) . ?
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
O3 Cu1 N2 169.67(13) . . ?
O3 Cu1 N3 101.41(13) . . ?
N2 Cu1 N3 80.87(15) . . ?
O3 Cu1 N1 99.00(12) . . ?
N2 Cu1 N1 80.27(15) . . ?
N3 Cu1 N1 158.46(14) . . ?
Cu1 O3 Cu1 126.6(2) 2_756 . ?
Cu1 O3 H3A 116.7 2_756 . ?
Cu1 O3 H3A 116.7 . . ?
C1 N1 C18' 116.1(16) . . ?
C1 N1 C18 117.4(12) . . ?
C18' N1 C18 5(2) . . ?
C1 N1 Cu1 116.1(3) . . ?
C18' N1 Cu1 127.4(16) . . ?
C18 N1 Cu1 126.5(12) . . ?
C6 N2 C2 124.5(4) . . ?
C6 N2 Cu1 117.3(3) . . ?
C2 N2 Cu1 118.2(3) . . ?
C7 N3 C8 119.5(18) . . ?
C7 N3 C8' 118(2) . . ?
C8 N3 C8' 3(4) . . ?
C7 N3 Cu1 116.2(3) . . ?
C8 N3 Cu1 123.9(18) . . ?
C8' N3 Cu1 126(2) . . ?
O1 C1 N1 128.6(5) . . ?
O1 C1 C2 119.7(4) . . ?
N1 C1 C2 111.6(4) . . ?
N2 C2 C3 120.0(5) . . ?
N2 C2 C1 113.6(4) . . ?
C3 C2 C1 126.4(5) . . ?
C4 C3 C2 117.5(5) . . ?
C4 C3 H3B 121.2 . . ?
C2 C3 H3B 121.2 . . ?
C3 C4 C5 121.7(5) . . ?
C3 C4 H4A 119.1 . . ?
C5 C4 H4A 119.1 . . ?
C4 C5 C6 117.9(5) . . ?
C4 C5 H5A 121.1 . . ?
C6 C5 H5A 121.1 . . ?
N2 C6 C5 118.4(5) . . ?
N2 C6 C7 114.0(4) . . ?
C5 C6 C7 127.6(5) . . ?
O2 C7 N3 129.4(5) . . ?
O2 C7 C6 119.5(4) . . ?
N3 C7 C6 111.0(4) . . ?
N3 C8 C9 127(3) . . ?
N3 C8 C17 117(3) . . ?
C9 C8 C17 116(2) . . ?
C10 C9 C8 124(2) . . ?
C10 C9 H9A 118.2 . . ?
C8 C9 H9A 118.2 . . ?
C11 C10 C9 121.6(12) . . ?
C11 C10 H10A 119.2 . . ?
C9 C10 H10A 119.2 . . ?
C10 C11 C12 120.4(10) . . ?
C10 C11 H11A 119.8 . . ?
C12 C11 H11A 119.8 . . ?
C13 C12 C17 119.7(10) . . ?
C13 C12 C11 121.0(9) . . ?
C17 C12 C11 119.3(11) . . ?
C14 C13 C12 120.7(9) . . ?
C14 C13 H13A 119.6 . . ?
C12 C13 H13A 119.6 . . ?
C15 C14 C13 118.8(9) . . ?
C15 C14 H14A 120.6 . . ?
C13 C14 H14A 120.6 . . ?
C16 C15 C14 121.9(11) . . ?
C16 C15 H15A 119.1 . . ?
C14 C15 H15A 119.1 . . ?
C15 C16 C17 122.1(16) . . ?
C15 C16 H16A 119.0 . . ?
C17 C16 H16A 119.0 . . ?
C12 C17 C16 116.8(15) . . ?
C12 C17 C8 118.9(19) . . ?
C16 C17 C8 124(2) . . ?
C9' C8' C17' 122(4) . . ?
C9' C8' N3 115(3) . . ?
C17' C8' N3 120(4) . . ?
C8' C9' C10' 115(2) . . ?
C8' C9' H9'A 122.3 . . ?
C10' C9' H9'A 122.3 . . ?
C11' C10' C9' 123.3(14) . . ?
C11' C10' H10B 118.4 . . ?
C9' C10' H10B 118.4 . . ?
C10' C11' C12' 118.1(12) . . ?
C10' C11' H11B 120.9 . . ?
C12' C11' H11B 120.9 . . ?
C17' C12' C11' 119.8(13) . . ?
C17' C12' C13' 119.9(12) . . ?
C11' C12' C13' 120.3(12) . . ?
C14' C13' C12' 119.7(11) . . ?
C14' C13' H13B 120.2 . . ?
C12' C13' H13B 120.2 . . ?
C15' C14' C13' 121.2(11) . . ?
C15' C14' H14B 119.4 . . ?
C13' C14' H14B 119.4 . . ?
C14' C15' C16' 119.1(13) . . ?
C14' C15' H15B 120.5 . . ?
C16' C15' H15B 120.5 . . ?
C17' C16' C15' 119(2) . . ?
C17' C16' H16B 120.4 . . ?
C15' C16' H16B 120.4 . . ?
C16' C17' C12' 120.5(19) . . ?
C16' C17' C8' 119(3) . . ?
C12' C17' C8' 120(3) . . ?
C19 C18 C27 119.8(16) . . ?
C19 C18 N1 121.5(14) . . ?
C27 C18 N1 118.7(19) . . ?
C20 C19 C18 119.1(11) . . ?
C20 C19 H19A 120.4 . . ?
C18 C19 H19A 120.4 . . ?
C21 C20 C19 120.8(10) . . ?
C21 C20 H20A 119.6 . . ?
C19 C20 H20A 119.6 . . ?
C22 C21 C20 121.3(9) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 121.8(9) . . ?
C21 C22 C27 120.1(9) . . ?
C23 C22 C27 118.1(8) . . ?
C24 C23 C22 121.6(8) . . ?
C24 C23 H23A 119.2 . . ?
C22 C23 H23A 119.2 . . ?
C23 C24 C25 120.4(8) . . ?
C23 C24 H24A 119.8 . . ?
C25 C24 H24A 119.8 . . ?
C26 C25 C24 118.8(8) . . ?
C26 C25 H25A 120.6 . . ?
C24 C25 H25A 120.6 . . ?
C25 C26 C27 121.5(8) . . ?
C25 C26 H26A 119.3 . . ?
C27 C26 H26A 119.3 . . ?
C26 C27 C18 121.7(13) . . ?
C26 C27 C22 119.5(8) . . ?
C18 C27 C22 118.8(13) . . ?
N1 C18' C19' 117.5(18) . . ?
N1 C18' C27' 120(2) . . ?
C19' C18' C27' 123(2) . . ?
C18' C19' C20' 119.7(15) . . ?
C18' C19' H19B 120.2 . . ?
C20' C19' H19B 120.2 . . ?
C21' C20' C19' 118.0(13) . . ?
C21' C20' H20B 121.0 . . ?
C19' C20' H20B 121.0 . . ?
C22' C21' C20' 119.7(12) . . ?
C22' C21' H21B 120.2 . . ?
C20' C21' H21B 120.2 . . ?
C23' C22' C27' 120.0 . . ?
C23' C22' C21' 118.1(9) . . ?
C27' C22' C21' 121.9(9) . . ?
C24' C23' C22' 120.0 . . ?
C24' C23' H23B 120.0 . . ?
C22' C23' H23B 120.0 . . ?
C25' C24' C23' 120.0 . . ?
C25' C24' H24B 120.0 . . ?
C23' C24' H24B 120.0 . . ?
C24' C25' C26' 120.0 . . ?
C24' C25' H25B 120.0 . . ?
C26' C25' H25B 120.0 . . ?
C27' C26' C25' 120.0 . . ?
C27' C26' H26B 120.0 . . ?
C25' C26' H26B 120.0 . . ?
C26' C27' C22' 120.0 . . ?
C26' C27' C18' 122.2(15) . . ?
C22' C27' C18' 117.8(15) . . ?
C28 N4 C28 115.7(18) 2_656 . ?
C28 N4 C30 120.3(13) 2_656 . ?
C28 N4 C30 103.0(11) . . ?
C28 N4 C30 103.0(11) 2_656 2_656 ?
C28 N4 C30 120.3(13) . 2_656 ?
C30 N4 C30 93.7(17) . 2_656 ?
C29 C28 N4 109.0(12) . . ?
C29 C28 H28A 109.9 . . ?
N4 C28 H28A 109.9 . . ?
C29 C28 H28B 109.9 . . ?
N4 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 N4 112.6(17) . . ?
C31 C30 H30A 109.1 . . ?
N4 C30 H30A 109.1 . . ?
C31 C30 H30B 109.1 . . ?
N4 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29' C28' H28C 108.0 . . ?
C29' C28' H28D 108.0 . . ?
H28C C28' H28D 107.2 . . ?
C28' C29' H29D 109.5 . . ?
C28' C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C28' C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31' C30' H30C 108.4 . . ?
C31' C30' H30D 108.4 . . ?
H30C C30' H30D 107.5 . . ?
C30' C31' H31D 109.5 . . ?
C30' C31' H31E 109.5 . . ?
H31D C31' H31E 109.5 . . ?
C30' C31' H31F 109.5 . . ?
H31D C31' H31F 109.5 . . ?
H31E C31' H31F 109.5 . . ?
C32 N5 C34 110.7(13) . . ?
C32 N5 C33 119.0(10) . . ?
C34 N5 C33 129.8(12) . . ?
O4 C32 N5 118.9(11) . . ?
O4 C32 H32A 120.5 . . ?
N5 C32 H32A 120.5 . . ?
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
N2 Cu1 O3 Cu1 -42.9(8) . . . 2_756 ?
N3 Cu1 O3 Cu1 -144.69(10) . . . 2_756 ?
N1 Cu1 O3 Cu1 42.25(10) . . . 2_756 ?
O3 Cu1 N1 C1 -164.4(3) . . . . ?
N2 Cu1 N1 C1 5.2(3) . . . . ?
N3 Cu1 N1 C1 34.4(6) . . . . ?
O3 Cu1 N1 C18' 8.2(16) . . . . ?
N2 Cu1 N1 C18' 177.8(16) . . . . ?
N3 Cu1 N1 C18' -153.0(16) . . . . ?
O3 Cu1 N1 C18 14.5(12) . . . . ?
N2 Cu1 N1 C18 -176.0(12) . . . . ?
N3 Cu1 N1 C18 -146.7(12) . . . . ?
O3 Cu1 N2 C6 -98.3(8) . . . . ?
N3 Cu1 N2 C6 5.3(3) . . . . ?
N1 Cu1 N2 C6 174.9(3) . . . . ?
O3 Cu1 N2 C2 83.0(8) . . . . ?
N3 Cu1 N2 C2 -173.3(3) . . . . ?
N1 Cu1 N2 C2 -3.8(3) . . . . ?
O3 Cu1 N3 C7 162.3(3) . . . . ?
N2 Cu1 N3 C7 -7.4(3) . . . . ?
N1 Cu1 N3 C7 -36.6(5) . . . . ?
O3 Cu1 N3 C8 -10.5(19) . . . . ?
N2 Cu1 N3 C8 179.7(19) . . . . ?
N1 Cu1 N3 C8 150.5(19) . . . . ?
O3 Cu1 N3 C8' -13(2) . . . . ?
N2 Cu1 N3 C8' 177(2) . . . . ?
N1 Cu1 N3 C8' 148(2) . . . . ?
C18' N1 C1 O1 4.0(15) . . . . ?
C18 N1 C1 O1 -1.5(13) . . . . ?
Cu1 N1 C1 O1 177.5(4) . . . . ?
C18' N1 C1 C2 -178.9(14) . . . . ?
C18 N1 C1 C2 175.7(11) . . . . ?
Cu1 N1 C1 C2 -5.4(4) . . . . ?
C6 N2 C2 C3 1.7(6) . . . . ?
Cu1 N2 C2 C3 -179.8(3) . . . . ?
C6 N2 C2 C1 -176.6(4) . . . . ?
Cu1 N2 C2 C1 2.0(5) . . . . ?
O1 C1 C2 N2 179.7(4) . . . . ?
N1 C1 C2 N2 2.3(5) . . . . ?
O1 C1 C2 C3 1.6(7) . . . . ?
N1 C1 C2 C3 -175.8(4) . . . . ?
N2 C2 C3 C4 -0.9(7) . . . . ?
C1 C2 C3 C4 177.1(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C2 N2 C6 C5 -1.6(6) . . . . ?
Cu1 N2 C6 C5 179.8(3) . . . . ?
C2 N2 C6 C7 176.0(4) . . . . ?
Cu1 N2 C6 C7 -2.6(4) . . . . ?
C4 C5 C6 N2 0.8(7) . . . . ?
C4 C5 C6 C7 -176.4(4) . . . . ?
C8 N3 C7 O2 -1.3(19) . . . . ?
C8' N3 C7 O2 2(2) . . . . ?
Cu1 N3 C7 O2 -174.5(4) . . . . ?
C8 N3 C7 C6 -179.0(19) . . . . ?
C8' N3 C7 C6 -176(2) . . . . ?
Cu1 N3 C7 C6 7.8(4) . . . . ?
N2 C6 C7 O2 178.6(4) . . . . ?
C5 C6 C7 O2 -4.1(6) . . . . ?
N2 C6 C7 N3 -3.4(5) . . . . ?
C5 C6 C7 N3 173.9(5) . . . . ?
C7 N3 C8 C9 -59(5) . . . . ?
C8' N3 C8 C9 -118(73) . . . . ?
Cu1 N3 C8 C9 113(4) . . . . ?
C7 N3 C8 C17 111(3) . . . . ?
C8' N3 C8 C17 53(69) . . . . ?
Cu1 N3 C8 C17 -76(4) . . . . ?
N3 C8 C9 C10 177(2) . . . . ?
C17 C8 C9 C10 7(5) . . . . ?
C8 C9 C10 C11 -5(3) . . . . ?
C9 C10 C11 C12 -0.2(16) . . . . ?
C10 C11 C12 C13 -177.8(9) . . . . ?
C10 C11 C12 C17 2.8(14) . . . . ?
C17 C12 C13 C14 2.2(14) . . . . ?
C11 C12 C13 C14 -177.1(8) . . . . ?
C12 C13 C14 C15 -2.5(14) . . . . ?
C13 C14 C15 C16 1.4(15) . . . . ?
C14 C15 C16 C17 -0.2(18) . . . . ?
C13 C12 C17 C16 -0.9(16) . . . . ?
C11 C12 C17 C16 178.5(10) . . . . ?
C13 C12 C17 C8 180(2) . . . . ?
C11 C12 C17 C8 -1(3) . . . . ?
C15 C16 C17 C12 -0.1(18) . . . . ?
C15 C16 C17 C8 179(3) . . . . ?
N3 C8 C17 C12 -175(2) . . . . ?
C9 C8 C17 C12 -4(5) . . . . ?
N3 C8 C17 C16 6(5) . . . . ?
C9 C8 C17 C16 177(2) . . . . ?
C7 N3 C8' C9' -74(5) . . . . ?
C8 N3 C8' C9' 49(68) . . . . ?
Cu1 N3 C8' C9' 102(4) . . . . ?
C7 N3 C8' C17' 124(4) . . . . ?
C8 N3 C8' C17' -113(73) . . . . ?
Cu1 N3 C8' C17' -60(5) . . . . ?
C17' C8' C9' C10' -10(6) . . . . ?
N3 C8' C9' C10' -172(2) . . . . ?
C8' C9' C10' C11' 6(4) . . . . ?
C9' C10' C11' C12' -0.4(18) . . . . ?
C10' C11' C12' C17' -0.3(18) . . . . ?
C10' C11' C12' C13' -177.6(10) . . . . ?
C17' C12' C13' C14' 6.8(18) . . . . ?
C11' C12' C13' C14' -175.8(11) . . . . ?
C12' C13' C14' C15' -1.9(17) . . . . ?
C13' C14' C15' C16' -2.3(18) . . . . ?
C14' C15' C16' C17' 2(2) . . . . ?
C15' C16' C17' C12' 3(2) . . . . ?
C15' C16' C17' C8' -177(3) . . . . ?
C11' C12' C17' C16' 175.2(14) . . . . ?
C13' C12' C17' C16' -7(2) . . . . ?
C11' C12' C17' C8' -4(4) . . . . ?
C13' C12' C17' C8' 173(3) . . . . ?
C9' C8' C17' C16' -169(3) . . . . ?
N3 C8' C17' C16' -9(6) . . . . ?
C9' C8' C17' C12' 10(7) . . . . ?
N3 C8' C17' C12' 171(3) . . . . ?
C1 N1 C18 C19 69(2) . . . . ?
C18' N1 C18 C19 -8(30) . . . . ?
Cu1 N1 C18 C19 -110.1(19) . . . . ?
C1 N1 C18 C27 -113.8(19) . . . . ?
C18' N1 C18 C27 170(34) . . . . ?
Cu1 N1 C18 C27 67(2) . . . . ?
C27 C18 C19 C20 1(3) . . . . ?
N1 C18 C19 C20 178.8(18) . . . . ?
C18 C19 C20 C21 0.1(19) . . . . ?
C19 C20 C21 C22 0.2(16) . . . . ?
C20 C21 C22 C23 176.0(9) . . . . ?
C20 C21 C22 C27 -2.0(14) . . . . ?
C21 C22 C23 C24 176.2(10) . . . . ?
C27 C22 C23 C24 -5.8(13) . . . . ?
C22 C23 C24 C25 3.7(13) . . . . ?
C23 C24 C25 C26 0.9(13) . . . . ?
C24 C25 C26 C27 -3.1(13) . . . . ?
C25 C26 C27 C18 178.9(17) . . . . ?
C25 C26 C27 C22 0.9(12) . . . . ?
C19 C18 C27 C26 178.8(14) . . . . ?
N1 C18 C27 C26 1(3) . . . . ?
C19 C18 C27 C22 -3(3) . . . . ?
N1 C18 C27 C22 179.3(15) . . . . ?
C21 C22 C27 C26 -178.5(10) . . . . ?
C23 C22 C27 C26 3.5(12) . . . . ?
C21 C22 C27 C18 3.5(18) . . . . ?
C23 C22 C27 C18 -174.6(16) . . . . ?
C1 N1 C18' C19' 63(3) . . . . ?
C18 N1 C18' C19' 169(34) . . . . ?
Cu1 N1 C18' C19' -110(2) . . . . ?
C1 N1 C18' C27' -113(3) . . . . ?
C18 N1 C18' C27' -7(29) . . . . ?
Cu1 N1 C18' C27' 74(3) . . . . ?
N1 C18' C19' C20' 178(2) . . . . ?
C27' C18' C19' C20' -6(4) . . . . ?
C18' C19' C20' C21' 7(3) . . . . ?
C19' C20' C21' C22' -1.9(19) . . . . ?
C20' C21' C22' C23' 179.0(11) . . . . ?
C20' C21' C22' C27' -3.6(16) . . . . ?
C27' C22' C23' C24' 0.0 . . . . ?
C21' C22' C23' C24' 177.4(11) . . . . ?
C22' C23' C24' C25' 0.0 . . . . ?
C23' C24' C25' C26' 0.0 . . . . ?
C24' C25' C26' C27' 0.0 . . . . ?
C25' C26' C27' C22' 0.0 . . . . ?
C25' C26' C27' C18' 178(2) . . . . ?
C23' C22' C27' C26' 0.0 . . . . ?
C21' C22' C27' C26' -177.3(11) . . . . ?
C23' C22' C27' C18' -179(2) . . . . ?
C21' C22' C27' C18' 4(2) . . . . ?
N1 C18' C27' C26' -2(4) . . . . ?
C19' C18' C27' C26' -177.6(19) . . . . ?
N1 C18' C27' C22' 176(2) . . . . ?
C19' C18' C27' C22' 1(4) . . . . ?
C28 N4 C28 C29 -52.0(13) 2_656 . . . ?
C30 N4 C28 C29 174.8(16) . . . . ?
C30 N4 C28 C29 73(2) 2_656 . . . ?
C28 N4 C30 C31 62(2) 2_656 . . . ?
C28 N4 C30 C31 -167.3(17) . . . . ?
C30 N4 C30 C31 -45.1(12) 2_656 . . . ?
C34 N5 C32 O4 175.1(8) . . . . ?
C33 N5 C32 O4 2.7(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        71.88
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.281
_refine_diff_density_min         -0.716
_refine_diff_density_rms         0.093
