# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_www
_database_code_depnum_ccdc_archive 'CCDC 1416556'
_audit_update_record             
;
2016-01-04 deposited with the CCDC.
2016-01-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 N16 H40 Cu2 Mo8 O26'
_chemical_formula_weight         2151.53

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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)/n

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                   12.816(5)
_cell_length_b                   17.289(5)
_cell_length_c                   16.132(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 111.716(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     3320.8(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6813
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      28.16

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.152
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084.0
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.587
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23654
_diffrn_reflns_av_R_equivalents  0.0336
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.75
_diffrn_reflns_theta_max         28.19
_reflns_number_total             8153
_reflns_number_gt                6431
_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    '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)+(0.0500P)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         8107
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0881
_refine_ls_wR_factor_gt          0.0805
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.75891(3) 0.002112(18) 0.29790(2) 0.02154(8) Uani 1 1 d . . .
Mo2 Mo 1.00111(2) 0.087163(18) 0.45216(2) 0.02007(8) Uani 1 1 d . . .
Mo3 Mo 1.00276(3) -0.008919(18) 0.26911(2) 0.02094(8) Uani 1 1 d . . .
Mo4 Mo 1.22445(3) -0.03112(2) 0.49552(2) 0.02623(9) Uani 1 1 d . . .
Cu1 Cu 0.64426(3) -0.21336(3) 0.24561(3) 0.02231(11) Uani 1 1 d . . .
O13 O 0.6974(2) -0.08473(15) 0.30349(18) 0.0299(6) Uani 1 1 d . . .
O12 O 1.0865(2) -0.12188(15) 0.49567(17) 0.0267(6) Uani 1 1 d . . .
O11 O 1.10466(19) 0.02625(14) 0.54657(16) 0.0197(5) Uani 1 1 d . . .
O10 O 1.2705(3) -0.1016(2) 0.4446(2) 0.0486(9) Uani 1 1 d . . .
O9 O 0.6711(2) 0.04489(18) 0.20311(18) 0.0363(7) Uani 1 1 d . . .
O8 O 1.0946(2) 0.00791(16) 0.38895(18) 0.0296(6) Uani 1 1 d . . .
O7 O 1.0705(3) -0.08020(17) 0.2368(2) 0.0391(7) Uani 1 1 d . . .
O6 O 1.0802(2) 0.16419(16) 0.44567(19) 0.0329(6) Uani 1 1 d . . .
O5 O 1.3101(2) 0.0447(2) 0.5017(2) 0.0445(8) Uani 1 1 d . . .
O4 O 1.0039(2) 0.06795(16) 0.20364(18) 0.0315(6) Uani 1 1 d . . .
O3 O 0.71901(19) 0.06095(15) 0.38189(16) 0.0240(5) Uani 1 1 d . . .
O2 O 0.90062(19) 0.07509(14) 0.33319(16) 0.0218(5) Uani 1 1 d . . .
N18 N 0.6820(3) -0.35394(18) 0.4612(2) 0.0274(7) Uani 1 1 d . . .
O1 O 0.8625(2) -0.04912(16) 0.24652(19) 0.0337(7) Uani 1 1 d . . .
N2 N 0.3198(2) -0.23388(18) 0.2280(2) 0.0257(7) Uani 1 1 d . . .
N5 N 0.8495(3) -0.60561(19) 0.4784(2) 0.0299(7) Uani 1 1 d . . .
N3 N -0.0343(2) -0.27307(18) 0.2627(2) 0.0245(7) Uani 1 1 d . . .
C23 C 0.7689(3) -0.4798(2) 0.4763(3) 0.0297(9) Uani 1 1 d . . .
H23A H 0.8028 -0.4643 0.4371 0.036 Uiso 1 1 calc R . .
C24 C 0.0486(3) -0.3010(2) 0.2309(3) 0.0252(8) Uani 1 1 d . . .
N19 N -0.1980(2) -0.24102(18) 0.2669(2) 0.0233(6) Uani 1 1 d . . .
C26 C 0.1441(3) -0.2565(2) 0.2472(3) 0.0262(8) Uani 1 1 d . . .
H26A H 0.1539 -0.2104 0.2788 0.031 Uiso 1 1 calc R . .
C27 C 0.6935(3) -0.3323(2) 0.3846(2) 0.0254(8) Uani 1 1 d . . .
H27A H 0.7181 -0.3652 0.3499 0.030 Uiso 1 1 calc R . .
C28 C 0.2242(3) -0.2820(2) 0.2155(3) 0.0236(8) Uani 1 1 d . . .
C29 C 0.7008(3) -0.4287(2) 0.4997(3) 0.0281(8) Uani 1 1 d . . .
C30 C 0.6510(4) -0.4525(3) 0.5573(3) 0.0484(13) Uani 1 1 d . . .
H30A H 0.6034 -0.4194 0.5720 0.058 Uiso 1 1 calc R . .
N9 N 0.8842(2) -0.67604(19) 0.3780(2) 0.0259(7) Uani 1 1 d . . .
C32 C -0.1143(3) -0.2132(2) 0.3428(3) 0.0282(8) Uani 1 1 d . . .
H32A H -0.1256 -0.1861 0.3886 0.034 Uiso 1 1 calc R . .
C33 C 0.8070(3) -0.6395(2) 0.3984(3) 0.0312(9) Uani 1 1 d . . .
H33A H 0.7315 -0.6374 0.3615 0.037 Uiso 1 1 calc R . .
N4 N 0.6663(3) -0.26056(19) 0.3648(2) 0.0264(7) Uani 1 1 d . . .
C35 C 0.6430(4) -0.2904(3) 0.4912(3) 0.0446(12) Uani 1 1 d . . .
H35A H 0.6252 -0.2874 0.5420 0.054 Uiso 1 1 calc R . .
C36 C 0.0338(3) -0.3707(3) 0.1858(3) 0.0402(11) Uani 1 1 d . . .
H36A H -0.0299 -0.4006 0.1765 0.048 Uiso 1 1 calc R . .
C37 C 0.6352(4) -0.2323(3) 0.4321(3) 0.0427(11) Uani 1 1 d . . .
H37A H 0.6127 -0.1818 0.4366 0.051 Uiso 1 1 calc R . .
C38 C -0.0136(3) -0.2317(2) 0.3397(3) 0.0298(9) Uani 1 1 d . . .
H38A H 0.0564 -0.2189 0.3818 0.036 Uiso 1 1 calc R . .
C39 C 0.4291(3) -0.1340(3) 0.2392(4) 0.0480(13) Uani 1 1 d . . .
H39A H 0.4570 -0.0838 0.2455 0.058 Uiso 1 1 calc R . .
C40 C 0.2112(3) -0.3510(3) 0.1692(3) 0.0365(10) Uani 1 1 d . . .
H40A H 0.2657 -0.3675 0.1479 0.044 Uiso 1 1 calc R . .
N1 N 0.4855(2) -0.19915(19) 0.2304(2) 0.0276(7) Uani 1 1 d . . .
C42 C -0.1472(3) -0.2766(2) 0.2199(3) 0.0259(8) Uani 1 1 d . . .
H42A H -0.1837 -0.3007 0.1652 0.031 Uiso 1 1 calc R . .
C44 C 0.6722(5) -0.5265(3) 0.5937(4) 0.0673(18) Uani 1 1 d . . .
H44A H 0.6408 -0.5417 0.6347 0.081 Uiso 1 1 calc R . .
C47 C 0.4183(3) -0.2577(2) 0.2237(3) 0.0274(8) Uani 1 1 d . . .
H47A H 0.4359 -0.3089 0.2170 0.033 Uiso 1 1 calc R . .
C48 C 0.7389(5) -0.5774(3) 0.5700(4) 0.0560(14) Uani 1 1 d . . .
H48A H 0.7515 -0.6271 0.5936 0.067 Uiso 1 1 calc R . .
C49 C 0.1159(4) -0.3951(3) 0.1550(4) 0.0487(13) Uani 1 1 d . . .
H49A H 0.1069 -0.4417 0.1243 0.058 Uiso 1 1 calc R . .
C50 C 0.9615(4) -0.6210(3) 0.5122(3) 0.0411(11) Uani 1 1 d . . .
H50A H 1.0135 -0.6049 0.5669 0.049 Uiso 1 1 calc R . .
C51 C 0.7861(3) -0.5536(2) 0.5112(3) 0.0319(9) Uani 1 1 d . . .
C52 C 0.3261(4) -0.1547(3) 0.2374(4) 0.0513(14) Uani 1 1 d . . .
H52A H 0.2707 -0.1219 0.2416 0.062 Uiso 1 1 calc R . .
C54 C 0.9824(3) -0.6649(3) 0.4495(3) 0.0386(10) Uani 1 1 d . . .
H54A H 1.0523 -0.6842 0.4546 0.046 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
Mo1 O9 1.696(3) . ?
Mo1 O13 1.714(3) . ?
Mo1 O3 1.909(2) . ?
Mo1 O1 2.012(3) . ?
Mo1 O2 2.109(2) . ?
Mo2 O6 1.700(3) . ?
Mo2 O12 1.740(2) 3_756 ?
Mo2 O2 1.886(2) . ?
Mo2 O11 1.922(2) . ?
Mo2 O8 2.293(3) . ?
Mo2 O11 2.388(2) 3_756 ?
Mo3 O7 1.697(3) . ?
Mo3 O4 1.701(3) . ?
Mo3 O1 1.834(3) . ?
Mo3 O8 1.877(3) . ?
Mo3 O2 2.428(2) . ?
Mo4 O5 1.689(3) . ?
Mo4 O10 1.694(3) . ?
Mo4 O3 1.908(2) 3_756 ?
Mo4 O8 2.016(3) . ?
Mo4 O11 2.226(2) . ?
Mo4 O12 2.365(3) . ?
Cu1 N1 1.973(3) . ?
Cu1 N19 1.980(3) 1_655 ?
Cu1 N9 1.996(3) 2_655 ?
Cu1 N4 2.011(3) . ?
Cu1 O13 2.410(3) . ?
O12 Mo2 1.740(2) 3_756 ?
O11 Mo2 2.388(2) 3_756 ?
O3 Mo4 1.908(2) 3_756 ?
N18 C27 1.351(5) . ?
N18 C35 1.367(5) . ?
N18 C29 1.416(5) . ?
N2 C47 1.354(4) . ?
N2 C52 1.377(5) . ?
N2 C28 1.432(4) . ?
N5 C33 1.336(5) . ?
N5 C50 1.360(5) . ?
N5 C51 1.438(5) . ?
N3 C42 1.355(5) . ?
N3 C38 1.371(5) . ?
N3 C24 1.425(4) . ?
C23 C29 1.389(5) . ?
C23 C51 1.379(6) . ?
C24 C26 1.385(5) . ?
C24 C36 1.384(6) . ?
N19 C42 1.321(4) . ?
N19 C32 1.381(5) . ?
N19 Cu1 1.980(3) 1_455 ?
C26 C28 1.377(5) . ?
C27 N4 1.296(5) . ?
C28 C40 1.385(5) . ?
C29 C30 1.370(5) . ?
C30 C44 1.391(7) . ?
N9 C33 1.315(5) . ?
N9 C54 1.371(5) . ?
N9 Cu1 1.996(3) 2_645 ?
C32 C38 1.348(5) . ?
N4 C37 1.378(5) . ?
C35 C37 1.363(6) . ?
C36 C49 1.386(5) . ?
C39 C52 1.357(5) . ?
C39 N1 1.374(5) . ?
C40 C49 1.385(5) . ?
N1 C47 1.306(5) . ?
C44 C48 1.376(7) . ?
C48 C51 1.363(6) . ?
C50 C54 1.369(6) . ?

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
O9 Mo1 O13 105.36(14) . . ?
O9 Mo1 O3 98.34(12) . . ?
O13 Mo1 O3 100.39(12) . . ?
O9 Mo1 O1 98.00(13) . . ?
O13 Mo1 O1 91.29(12) . . ?
O3 Mo1 O1 156.60(11) . . ?
O9 Mo1 O2 101.54(12) . . ?
O13 Mo1 O2 151.26(11) . . ?
O3 Mo1 O2 85.39(10) . . ?
O1 Mo1 O2 75.00(10) . . ?
O6 Mo2 O12 105.40(13) . 3_756 ?
O6 Mo2 O2 102.84(12) . . ?
O12 Mo2 O2 102.16(11) 3_756 . ?
O6 Mo2 O11 103.02(12) . . ?
O12 Mo2 O11 100.69(11) 3_756 . ?
O2 Mo2 O11 139.21(10) . . ?
O6 Mo2 O8 91.09(12) . . ?
O12 Mo2 O8 163.35(11) 3_756 . ?
O2 Mo2 O8 75.75(10) . . ?
O11 Mo2 O8 72.77(10) . . ?
O6 Mo2 O11 175.49(11) . 3_756 ?
O12 Mo2 O11 79.01(11) 3_756 3_756 ?
O2 Mo2 O11 75.03(10) . 3_756 ?
O11 Mo2 O11 76.76(10) . 3_756 ?
O8 Mo2 O11 84.54(9) . 3_756 ?
O7 Mo3 O4 104.71(14) . . ?
O7 Mo3 O1 103.83(13) . . ?
O4 Mo3 O1 113.93(14) . . ?
O7 Mo3 O8 103.40(13) . . ?
O4 Mo3 O8 111.86(13) . . ?
O1 Mo3 O8 117.28(12) . . ?
O7 Mo3 O2 169.47(12) . . ?
O4 Mo3 O2 85.80(11) . . ?
O1 Mo3 O2 70.60(10) . . ?
O8 Mo3 O2 72.55(10) . . ?
O5 Mo4 O10 104.55(17) . . ?
O5 Mo4 O3 99.19(13) . 3_756 ?
O10 Mo4 O3 103.98(13) . 3_756 ?
O5 Mo4 O8 95.95(13) . . ?
O10 Mo4 O8 98.80(13) . . ?
O3 Mo4 O8 148.37(10) 3_756 . ?
O5 Mo4 O11 98.89(13) . . ?
O10 Mo4 O11 155.82(14) . . ?
O3 Mo4 O11 77.67(9) 3_756 . ?
O8 Mo4 O11 72.64(10) . . ?
O5 Mo4 O12 170.03(13) . . ?
O10 Mo4 O12 85.31(14) . . ?
O3 Mo4 O12 79.45(10) 3_756 . ?
O8 Mo4 O12 80.87(10) . . ?
O11 Mo4 O12 71.15(9) . . ?
N1 Cu1 N19 172.60(13) . 1_655 ?
N1 Cu1 N9 92.13(13) . 2_655 ?
N19 Cu1 N9 92.80(12) 1_655 2_655 ?
N1 Cu1 N4 86.72(13) . . ?
N19 Cu1 N4 87.85(12) 1_655 . ?
N9 Cu1 N4 174.55(13) 2_655 . ?
N1 Cu1 O13 93.66(12) . . ?
N19 Cu1 O13 91.81(11) 1_655 . ?
N9 Cu1 O13 90.55(12) 2_655 . ?
N4 Cu1 O13 94.84(12) . . ?
Mo1 O13 Cu1 149.03(15) . . ?
Mo2 O12 Mo4 112.83(12) 3_756 . ?
Mo2 O11 Mo4 108.63(11) . . ?
Mo2 O11 Mo2 103.24(10) . 3_756 ?
Mo4 O11 Mo2 96.24(9) . 3_756 ?
Mo3 O8 Mo4 146.28(15) . . ?
Mo3 O8 Mo2 108.60(12) . . ?
Mo4 O8 Mo2 102.89(11) . . ?
Mo4 O3 Mo1 119.52(13) 3_756 . ?
Mo2 O2 Mo1 122.45(12) . . ?
Mo2 O2 Mo3 103.11(10) . . ?
Mo1 O2 Mo3 94.20(9) . . ?
C27 N18 C35 106.2(3) . . ?
C27 N18 C29 126.6(3) . . ?
C35 N18 C29 127.1(3) . . ?
Mo3 O1 Mo1 119.93(14) . . ?
C47 N2 C52 106.8(3) . . ?
C47 N2 C28 125.6(3) . . ?
C52 N2 C28 127.3(3) . . ?
C33 N5 C50 107.1(3) . . ?
C33 N5 C51 123.0(3) . . ?
C50 N5 C51 129.1(4) . . ?
C42 N3 C38 107.3(3) . . ?
C42 N3 C24 126.8(3) . . ?
C38 N3 C24 125.7(3) . . ?
C29 C23 C51 119.9(3) . . ?
C26 C24 C36 121.6(3) . . ?
C26 C24 N3 117.8(3) . . ?
C36 C24 N3 120.6(3) . . ?
C42 N19 C32 106.6(3) . . ?
C42 N19 Cu1 134.6(3) . 1_455 ?
C32 N19 Cu1 118.5(2) . 1_455 ?
C28 C26 C24 118.6(3) . . ?
N4 C27 N18 112.4(3) . . ?
C26 C28 C40 121.2(3) . . ?
C26 C28 N2 118.6(3) . . ?
C40 C28 N2 120.1(3) . . ?
C30 C29 C23 119.4(4) . . ?
C30 C29 N18 121.7(4) . . ?
C23 C29 N18 118.9(3) . . ?
C29 C30 C44 119.7(4) . . ?
C33 N9 C54 105.3(3) . . ?
C33 N9 Cu1 122.0(3) . 2_645 ?
C54 N9 Cu1 131.1(3) . 2_645 ?
C38 C32 N19 108.9(3) . . ?
N9 C33 N5 112.1(3) . . ?
C27 N4 C37 106.0(3) . . ?
C27 N4 Cu1 123.6(3) . . ?
C37 N4 Cu1 129.1(3) . . ?
N18 C35 C37 106.7(4) . . ?
C49 C36 C24 118.6(4) . . ?
N4 C37 C35 108.8(4) . . ?
C32 C38 N3 106.9(3) . . ?
C52 C39 N1 109.0(4) . . ?
C28 C40 C49 119.1(3) . . ?
C47 N1 C39 106.7(3) . . ?
C47 N1 Cu1 122.1(3) . . ?
C39 N1 Cu1 130.3(3) . . ?
N19 C42 N3 110.3(3) . . ?
C48 C44 C30 121.0(4) . . ?
N1 C47 N2 111.0(3) . . ?
C51 C48 C44 118.9(4) . . ?
C36 C49 C40 120.8(4) . . ?
N5 C50 C54 106.2(4) . . ?
C48 C51 C23 121.2(4) . . ?
C48 C51 N5 121.7(4) . . ?
C23 C51 N5 117.0(3) . . ?
C39 C52 N2 106.4(4) . . ?
C50 C54 N9 109.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.937
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.117
