# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_s
_database_code_depnum_ccdc_archive 'CCDC 1504779'
_audit_update_record             
;
2016-09-18 deposited with the CCDC.
2016-11-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H26 Cu2 N16 O2'
_chemical_formula_weight         769.75

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2 1/c'

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                   19.0235(14)
_cell_length_b                   18.0362(13)
_cell_length_c                   9.6480(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.398(2)
_cell_angle_gamma                90.00
_cell_volume                     3206.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5648
_cell_measurement_theta_min      1.11
_cell_measurement_theta_max      25.00

_exptl_crystal_description       block
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    1.385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7147
_exptl_absorpt_correction_T_max  0.7504
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16225
_diffrn_reflns_av_R_equivalents  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0517
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.11
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5645
_reflns_number_gt                4057
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  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)+(0.1000P)²+0.0000P] 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         5645
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.1692
_refine_ls_wR_factor_gt          0.1422
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_restrained_S_all      1.090
_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 0.49311(3) 0.57340(3) 0.87498(7) 0.0370(2) Uani 1 1 d . . .
Cu2 Cu 0.97256(3) 0.41000(3) 1.54033(7) 0.0397(2) Uani 1 1 d . . .
C21 C 0.8553(3) 0.2473(3) 1.7096(6) 0.0424(13) Uani 1 1 d . . .
H21A H 0.8575 0.1958 1.7108 0.051 Uiso 1 1 calc R . .
C22 C 0.9011(2) 0.2863(2) 1.6439(5) 0.0292(10) Uani 1 1 d . . .
C23 C 0.8525(3) 0.3937(3) 1.7031(6) 0.0426(13) Uani 1 1 d . . .
H23A H 0.8504 0.4452 1.7041 0.051 Uiso 1 1 calc R . .
C24 C 0.9517(2) 0.2517(2) 1.5748(5) 0.0270(10) Uani 1 1 d . . .
C25 C 0.9643(3) 0.1770(2) 1.5470(5) 0.0360(12) Uani 1 1 d . . .
H25A H 0.9417 0.1354 1.5732 0.043 Uiso 1 1 calc R . .
C26 C 1.0170(2) 0.1786(3) 1.4731(5) 0.0361(12) Uani 1 1 d . . .
H26A H 1.0372 0.1378 1.4384 0.043 Uiso 1 1 calc R . .
C27 C 1.0881(3) 0.2796(3) 1.3917(6) 0.0432(13) Uani 1 1 d . . .
H27A H 1.0649 0.3156 1.3202 0.052 Uiso 1 1 calc R . .
H27B H 1.1062 0.2397 1.3427 0.052 Uiso 1 1 calc R . .
C28 C 1.1512(2) 0.3160(3) 1.4944(5) 0.0358(11) Uani 1 1 d . . .
C29 C 1.1989(3) 0.2749(3) 1.5964(7) 0.0634(18) Uani 1 1 d . . .
H29A H 1.1914 0.2241 1.6026 0.076 Uiso 1 1 calc R . .
C30 C 1.1631(3) 0.3904(3) 1.4877(5) 0.0415(12) Uani 1 1 d . . .
H30A H 1.1309 0.4191 1.4207 0.050 Uiso 1 1 calc R . .
C1 C 0.2576(3) 0.3077(3) 0.6895(7) 0.0560(16) Uani 1 1 d . . .
H1A H 0.2882 0.2792 0.7597 0.067 Uiso 1 1 calc R . .
C2 C 0.2227(3) 0.4241(3) 0.5795(6) 0.0403(12) Uani 1 1 d . . .
H2A H 0.2297 0.4749 0.5733 0.048 Uiso 1 1 calc R . .
C3 C 0.2713(2) 0.3827(2) 0.6793(5) 0.0302(10) Uani 1 1 d . . .
C4 C 0.3370(2) 0.4163(2) 0.7715(5) 0.0282(10) Uani 1 1 d . . .
C5 C 0.4088(3) 0.7228(3) 0.9014(6) 0.0436(13) Uani 1 1 d . . .
H5A H 0.3827 0.6978 0.9565 0.052 Uiso 1 1 calc R . .
C6 C 0.3984(3) 0.7979(3) 0.8805(7) 0.0547(15) Uani 1 1 d . . .
H6A H 0.3654 0.8218 0.9222 0.066 Uiso 1 1 calc R . .
C7 C 0.4787(3) 0.8000(3) 0.7461(6) 0.0439(13) Uani 1 1 d . . .
H7A H 0.5044 0.8257 0.6910 0.053 Uiso 1 1 calc R . .
C8 C 0.4897(3) 0.7243(2) 0.7638(5) 0.0324(11) Uani 1 1 d . . .
C9 C 0.5378(2) 0.6835(2) 0.6952(5) 0.0289(10) Uani 1 1 d . . .
C10 C 0.5788(3) 0.7055(3) 0.6003(5) 0.0402(12) Uani 1 1 d . . .
H10A H 0.5832 0.7529 0.5658 0.048 Uiso 1 1 calc R . .
C11 C 0.6107(3) 0.6419(3) 0.5697(5) 0.0399(12) Uani 1 1 d . . .
H11A H 0.6415 0.6377 0.5088 0.048 Uiso 1 1 calc R . .
C12 C 0.6187(3) 0.5112(2) 0.6640(5) 0.0377(12) Uani 1 1 d . . .
H12A H 0.6353 0.4964 0.5808 0.045 Uiso 1 1 calc R . .
H12B H 0.5808 0.4772 0.6740 0.045 Uiso 1 1 calc R . .
C13 C 0.6817(2) 0.5074(2) 0.7970(5) 0.0328(11) Uani 1 1 d . . .
C14 C 0.6784(2) 0.4642(3) 0.9116(5) 0.0343(11) Uani 1 1 d . . .
H14A H 0.6368 0.4366 0.9091 0.041 Uiso 1 1 calc R . .
C15 C 0.7357(3) 0.4611(3) 1.0307(5) 0.0342(11) Uani 1 1 d . . .
H15A H 0.7328 0.4307 1.1069 0.041 Uiso 1 1 calc R . .
C16 C 0.7974(2) 0.5022(2) 1.0388(5) 0.0303(10) Uani 1 1 d . . .
C17 C 0.8004(3) 0.5472(3) 0.9221(6) 0.0420(13) Uani 1 1 d . . .
H17A H 0.8414 0.5759 0.9253 0.050 Uiso 1 1 calc R . .
C18 C 0.7437(3) 0.5492(3) 0.8040(6) 0.0434(13) Uani 1 1 d . . .
H18A H 0.7465 0.5789 0.7269 0.052 Uiso 1 1 calc R . .
C19 C 0.8580(2) 0.5000(2) 1.1671(5) 0.0305(10) Uani 1 1 d . . .
C20 C 0.8075(3) 0.3545(3) 1.7658(6) 0.0494(14) Uani 1 1 d . . .
H20A H 0.7751 0.3801 1.8062 0.059 Uiso 1 1 calc R . .
N1 N 0.3759(2) 0.38679(19) 0.8919(4) 0.0322(9) Uani 1 1 d . . .
N2 N 0.3650(2) 0.4805(2) 0.7414(4) 0.0343(9) Uani 1 1 d . . .
N3 N 0.42449(19) 0.4893(2) 0.8474(4) 0.0302(9) Uani 1 1 d . . .
N4 N 0.4550(2) 0.6847(2) 0.8452(4) 0.0326(9) Uani 1 1 d . . .
N5 N 0.4334(3) 0.8373(2) 0.8037(5) 0.0538(13) Uani 1 1 d . . .
N6 N 0.5450(2) 0.61039(19) 0.7223(4) 0.0298(9) Uani 1 1 d . . .
N7 N 0.5897(2) 0.58628(19) 0.6436(4) 0.0316(9) Uani 1 1 d . . .
N8 N 0.56934(19) 0.56559(19) 1.0633(4) 0.0303(9) Uani 1 1 d . . .
N9 N 0.8701(2) 0.44447(19) 1.2608(4) 0.0345(9) Uani 1 1 d . . .
N10 N 0.9291(2) 0.46597(19) 1.3598(4) 0.0348(9) Uani 1 1 d . . .
N11 N 0.9072(2) 0.5546(2) 1.2052(4) 0.0378(10) Uani 1 1 d . . .
N12 N 0.8988(2) 0.36123(19) 1.6409(4) 0.0316(9) Uani 1 1 d . . .
N13 N 0.8083(2) 0.2805(3) 1.7711(5) 0.0503(12) Uani 1 1 d . . .
N14 N 0.99478(19) 0.29608(19) 1.5203(4) 0.0292(9) Uani 1 1 d . . .
N15 N 1.03427(18) 0.2499(2) 1.4601(4) 0.0313(9) Uani 1 1 d . . .
N16 N 1.0494(2) 0.4707(2) 1.6726(4) 0.0370(10) Uani 1 1 d . . .
O1 O 0.3093(4) 0.5995(4) 0.5508(8) 0.145(3) Uani 1 1 d . . .
H1B H 0.2962 0.5577 0.5123 0.217 Uiso 1 1 d R . .
H1C H 0.2756 0.6172 0.5845 0.217 Uiso 1 1 d R . .
O2 O 0.7247(4) 0.1655(8) 1.8985(9) 0.258(7) Uani 1 1 d . . .
H2B H 0.6973 0.1935 1.9331 0.387 Uiso 1 1 d R . .
H2C H 0.6988 0.1370 1.8360 0.387 Uiso 1 1 d 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 N3 1.976(4) . ?
Cu1 N8 2.028(4) . ?
Cu1 N6 2.076(4) . ?
Cu1 N4 2.130(4) . ?
Cu2 N10 2.005(4) . ?
Cu2 N16 2.009(4) . ?
Cu2 N12 2.088(4) . ?
Cu2 N14 2.116(3) . ?
C21 N13 1.331(6) . ?
C21 C22 1.390(6) . ?
C21 H21A 0.9300 . ?
C22 N12 1.353(5) . ?
C22 C24 1.443(6) . ?
C23 N12 1.320(6) . ?
C23 C20 1.362(7) . ?
C23 H23A 0.9300 . ?
C24 N14 1.342(5) . ?
C24 C25 1.406(6) . ?
C25 C26 1.367(6) . ?
C25 H25A 0.9300 . ?
C26 N15 1.342(6) . ?
C26 H26A 0.9300 . ?
C27 N15 1.451(6) . ?
C27 C28 1.504(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C30 1.366(7) . ?
C28 C29 1.378(7) . ?
C29 C1 1.380(7) 1_656 ?
C29 H29A 0.9300 . ?
C30 C2 1.393(7) 1_656 ?
C30 H30A 0.9300 . ?
C1 C29 1.380(7) 1_454 ?
C1 C3 1.387(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.378(7) . ?
C2 C30 1.393(7) 1_454 ?
C2 H2A 0.9300 . ?
C3 C4 1.471(6) . ?
C4 N1 1.324(6) . ?
C4 N2 1.337(5) . ?
C5 N4 1.332(6) . ?
C5 C6 1.376(7) . ?
C5 H5A 0.9300 . ?
C6 N5 1.321(7) . ?
C6 H6A 0.9300 . ?
C7 N5 1.321(7) . ?
C7 C8 1.385(6) . ?
C7 H7A 0.9300 . ?
C8 N4 1.349(6) . ?
C8 C9 1.455(6) . ?
C9 N6 1.345(5) . ?
C9 C10 1.399(6) . ?
C10 C11 1.364(7) . ?
C10 H10A 0.9300 . ?
C11 N7 1.348(6) . ?
C11 H11A 0.9300 . ?
C12 N7 1.457(5) . ?
C12 C13 1.524(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.367(6) . ?
C13 C18 1.387(6) . ?
C14 C15 1.375(7) . ?
C14 H14A 0.9300 . ?
C15 C16 1.373(6) . ?
C15 H15A 0.9300 . ?
C16 C17 1.401(6) . ?
C16 C19 1.468(6) . ?
C17 C18 1.361(7) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C19 N9 1.330(6) . ?
C19 N11 1.344(6) . ?
C20 N13 1.335(6) . ?
C20 H20A 0.9300 . ?
N1 N8 1.336(5) 3_667 ?
N2 N3 1.333(5) . ?
N3 N8 1.298(5) 3_667 ?
N6 N7 1.345(5) . ?
N8 N3 1.298(5) 3_667 ?
N8 N1 1.336(5) 3_667 ?
N9 N10 1.338(5) . ?
N10 N16 1.277(5) 3_768 ?
N11 N16 1.340(5) 3_768 ?
N14 N15 1.346(5) . ?
N16 N10 1.277(5) 3_768 ?
N16 N11 1.340(5) 3_768 ?
O1 O2 1.494(10) 2_657 ?
O1 H1B 0.8500 . ?
O1 H1C 0.8500 . ?
O2 O1 1.494(10) 2_647 ?
O2 H2B 0.8500 . ?
O2 H2C 0.8500 . ?

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
N3 Cu1 N8 111.62(14) . . ?
N3 Cu1 N6 124.47(15) . . ?
N8 Cu1 N6 107.32(15) . . ?
N3 Cu1 N4 120.93(15) . . ?
N8 Cu1 N4 109.28(14) . . ?
N6 Cu1 N4 78.90(14) . . ?
N10 Cu2 N16 110.79(15) . . ?
N10 Cu2 N12 115.89(15) . . ?
N16 Cu2 N12 113.66(16) . . ?
N10 Cu2 N14 117.27(15) . . ?
N16 Cu2 N14 117.16(15) . . ?
N12 Cu2 N14 78.81(14) . . ?
N13 C21 C22 122.8(4) . . ?
N13 C21 H21A 118.6 . . ?
C22 C21 H21A 118.6 . . ?
N12 C22 C21 119.7(4) . . ?
N12 C22 C24 116.4(4) . . ?
C21 C22 C24 124.0(4) . . ?
N12 C23 C20 122.4(5) . . ?
N12 C23 H23A 118.8 . . ?
C20 C23 H23A 118.8 . . ?
N14 C24 C25 110.4(4) . . ?
N14 C24 C22 117.7(4) . . ?
C25 C24 C22 131.9(4) . . ?
C26 C25 C24 105.1(4) . . ?
C26 C25 H25A 127.4 . . ?
C24 C25 H25A 127.4 . . ?
N15 C26 C25 107.3(4) . . ?
N15 C26 H26A 126.4 . . ?
C25 C26 H26A 126.4 . . ?
N15 C27 C28 113.5(4) . . ?
N15 C27 H27A 108.9 . . ?
C28 C27 H27A 108.9 . . ?
N15 C27 H27B 108.9 . . ?
C28 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C30 C28 C29 118.4(5) . . ?
C30 C28 C27 120.9(5) . . ?
C29 C28 C27 120.8(5) . . ?
C28 C29 C1 121.1(5) . 1_656 ?
C28 C29 H29A 119.5 . . ?
C1 C29 H29A 119.5 1_656 . ?
C28 C30 C2 121.2(5) . 1_656 ?
C28 C30 H30A 119.4 . . ?
C2 C30 H30A 119.4 1_656 . ?
C29 C1 C3 120.6(5) 1_454 . ?
C29 C1 H1A 119.7 1_454 . ?
C3 C1 H1A 119.7 . . ?
C3 C2 C30 120.5(4) . 1_454 ?
C3 C2 H2A 119.8 . . ?
C30 C2 H2A 119.8 1_454 . ?
C2 C3 C1 118.2(4) . . ?
C2 C3 C4 121.4(4) . . ?
C1 C3 C4 120.4(4) . . ?
N1 C4 N2 111.9(4) . . ?
N1 C4 C3 124.7(4) . . ?
N2 C4 C3 123.4(4) . . ?
N4 C5 C6 122.3(5) . . ?
N4 C5 H5A 118.9 . . ?
C6 C5 H5A 118.9 . . ?
N5 C6 C5 122.5(5) . . ?
N5 C6 H6A 118.8 . . ?
C5 C6 H6A 118.8 . . ?
N5 C7 C8 123.0(5) . . ?
N5 C7 H7A 118.5 . . ?
C8 C7 H7A 118.5 . . ?
N4 C8 C7 120.8(4) . . ?
N4 C8 C9 116.9(4) . . ?
C7 C8 C9 122.3(4) . . ?
N6 C9 C10 111.0(4) . . ?
N6 C9 C8 116.9(4) . . ?
C10 C9 C8 132.1(4) . . ?
C11 C10 C9 104.7(4) . . ?
C11 C10 H10A 127.6 . . ?
C9 C10 H10A 127.6 . . ?
N7 C11 C10 107.7(4) . . ?
N7 C11 H11A 126.1 . . ?
C10 C11 H11A 126.1 . . ?
N7 C12 C13 110.4(4) . . ?
N7 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N7 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C14 C13 C18 118.7(5) . . ?
C14 C13 C12 121.5(4) . . ?
C18 C13 C12 119.8(4) . . ?
C13 C14 C15 120.8(4) . . ?
C13 C14 H14A 119.6 . . ?
C15 C14 H14A 119.6 . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15A 119.5 . . ?
C14 C15 H15A 119.5 . . ?
C15 C16 C17 118.2(5) . . ?
C15 C16 C19 121.0(4) . . ?
C17 C16 C19 120.9(4) . . ?
C18 C17 C16 120.4(5) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C13 120.9(5) . . ?
C17 C18 H18A 119.5 . . ?
C13 C18 H18A 119.5 . . ?
N9 C19 N11 112.0(4) . . ?
N9 C19 C16 124.1(4) . . ?
N11 C19 C16 123.9(4) . . ?
N13 C20 C23 122.2(5) . . ?
N13 C20 H20A 118.9 . . ?
C23 C20 H20A 118.9 . . ?
C4 N1 N8 104.2(4) . 3_667 ?
N3 N2 C4 104.2(4) . . ?
N8 N3 N2 109.8(3) 3_667 . ?
N8 N3 Cu1 123.3(3) 3_667 . ?
N2 N3 Cu1 126.9(3) . . ?
C5 N4 C8 115.6(4) . . ?
C5 N4 Cu1 132.0(3) . . ?
C8 N4 Cu1 112.2(3) . . ?
C6 N5 C7 115.8(4) . . ?
C9 N6 N7 104.8(4) . . ?
C9 N6 Cu1 114.2(3) . . ?
N7 N6 Cu1 140.8(3) . . ?
N6 N7 C11 111.7(4) . . ?
N6 N7 C12 119.7(4) . . ?
C11 N7 C12 127.6(4) . . ?
N3 N8 N1 109.9(4) 3_667 3_667 ?
N3 N8 Cu1 125.0(3) 3_667 . ?
N1 N8 Cu1 124.8(3) 3_667 . ?
C19 N9 N10 103.9(4) . . ?
N16 N10 N9 110.3(4) 3_768 . ?
N16 N10 Cu2 125.1(3) 3_768 . ?
N9 N10 Cu2 124.4(3) . . ?
N16 N11 C19 103.1(4) 3_768 . ?
C23 N12 C22 117.1(4) . . ?
C23 N12 Cu2 128.8(3) . . ?
C22 N12 Cu2 114.2(3) . . ?
C21 N13 C20 115.8(4) . . ?
C24 N14 N15 105.1(3) . . ?
C24 N14 Cu2 112.9(3) . . ?
N15 N14 Cu2 141.7(3) . . ?
C26 N15 N14 112.1(4) . . ?
C26 N15 C27 127.8(4) . . ?
N14 N15 C27 120.1(4) . . ?
N10 N16 N11 110.8(4) 3_768 3_768 ?
N10 N16 Cu2 123.9(3) 3_768 . ?
N11 N16 Cu2 124.4(3) 3_768 . ?
O2 O1 H1B 138.3 2_657 . ?
O2 O1 H1C 31.4 2_657 . ?
H1B O1 H1C 109.5 . . ?
O1 O2 H2B 89.2 2_647 . ?
O1 O2 H2C 61.9 2_647 . ?
H2B O2 H2C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.199
