# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_np-CFA-9
_database_code_depnum_ccdc_archive 'CCDC 1488850'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cu2 N4'
_chemical_formula_sum            'C30 H20 Cu2 N4'
_chemical_formula_weight         563.58

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   18.0922(15)
_cell_length_b                   28.182(2)
_cell_length_c                   16.7188(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8524.4(11)
_cell_formula_units_Z            12
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9993
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.77

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3432
_exptl_absorpt_coefficient_mu    1.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4428
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            126433
_diffrn_reflns_av_R_equivalents  0.2754
_diffrn_reflns_av_sigmaI/netI    0.1872
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.07
_reflns_number_total             15080
_reflns_number_gt                7477
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  Word

_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+0.0989P] 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   0.12(5)
_refine_ls_number_reflns         15080
_refine_ls_number_parameters     821
_refine_ls_number_restraints     865
_refine_ls_R_factor_all          0.2443
_refine_ls_R_factor_gt           0.1496
_refine_ls_wR_factor_ref         0.3181
_refine_ls_wR_factor_gt          0.2879
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_restrained_S_all      1.428
_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 0.09792(14) 0.54848(8) 0.09719(12) 0.0683(7) Uani 1 1 d . . .
Cu2 Cu 0.0000 0.5000 0.24272(18) 0.0744(11) Uani 1 2 d S . .
Cu3 Cu 0.40025(14) 0.31010(8) 0.20826(14) 0.0725(8) Uani 1 1 d . . .
Cu4 Cu 0.43946(15) 0.35859(9) 0.37121(15) 0.0800(8) Uani 1 1 d . . .
Cu5 Cu 0.36827(11) 0.28553(9) 0.48763(13) 0.0656(7) Uani 1 1 d . . .
Cu6 Cu 0.5000 0.0000 0.03133(17) 0.0733(11) Uani 1 2 d S . .
Cu7 Cu 0.84348(12) 0.26515(9) 0.67122(12) 0.0678(7) Uani 1 1 d . . .
N1 N 0.1432(9) 0.5107(5) 0.1742(7) 0.070(4) Uani 1 1 d DU . .
N2 N 0.0972(9) 0.4921(5) 0.2375(7) 0.072(4) Uani 1 1 d DU . .
N3 N 0.3578(9) 0.3656(5) 0.2283(8) 0.079(4) Uani 1 1 d DU . .
N4 N 0.3704(9) 0.3883(6) 0.3044(8) 0.079(4) Uani 1 1 d DU . .
N5 N 0.4362(8) 0.2511(5) 0.1952(7) 0.060(2) Uani 1 1 d . . .
N6 N 0.4094(8) 0.2163(5) 0.2492(7) 0.060(2) Uani 1 1 d . . .
N7 N 0.4672(7) 0.2979(5) 0.4955(8) 0.059(3) Uani 1 1 d U . .
N8 N 0.5009(7) 0.3260(5) 0.4355(8) 0.058(3) Uani 1 1 d U . .
N9 N 0.7625(7) 0.2602(6) 0.5998(8) 0.069(3) Uani 1 1 d U . .
N10 N 0.7740(7) 0.2354(6) 0.5257(8) 0.071(4) Uani 1 1 d U . .
N11 N 0.4394(8) 0.0848(5) -0.0092(7) 0.060(2) Uani 1 1 d . . .
N12 N 0.4911(8) 0.0645(5) 0.0336(7) 0.060(2) Uani 1 1 d . . .
C1 C 0.2131(16) 0.4924(9) 0.1704(12) 0.109(4) Uani 1 1 d U . .
C2 C 0.2128(16) 0.4577(8) 0.2373(11) 0.107(4) Uani 1 1 d U . .
C3 C 0.1464(15) 0.4623(8) 0.2747(10) 0.105(4) Uani 1 1 d DU . .
C4 C 0.2732(17) 0.4272(9) 0.2528(13) 0.122(4) Uani 1 1 d U . .
C5 C 0.3274(17) 0.4259(9) 0.3203(13) 0.128(4) Uani 1 1 d U . .
C6 C 0.3059(19) 0.3923(11) 0.2037(16) 0.147(5) Uani 1 1 d U . .
C7 C 0.4555(13) 0.2219(8) 0.1303(12) 0.097(4) Uani 1 1 d U . .
C8 C 0.4172(13) 0.1738(7) 0.2196(12) 0.083(4) Uani 1 1 d U . .
C9 C 0.4573(13) 0.1349(7) 0.0908(12) 0.084(3) Uani 1 1 d U . .
C10 C 0.4170(13) 0.1252(7) 0.0208(11) 0.083(4) Uani 1 1 d U . .
C11 C 0.5010(14) 0.0943(8) 0.0992(13) 0.103(4) Uani 1 1 d U . .
C12 C 0.5760(10) 0.3212(7) 0.4450(12) 0.071(3) Uani 1 1 d U . .
C13 C 0.5903(9) 0.2920(7) 0.5103(10) 0.069(3) Uani 1 1 d U . .
C14 C 0.5197(10) 0.2752(8) 0.5349(11) 0.076(3) Uani 1 1 d U . .
C15 C 0.6628(9) 0.2707(7) 0.5298(10) 0.066(3) Uani 1 1 d U . .
C16 C 0.7144(9) 0.2461(7) 0.4872(10) 0.062(3) Uani 1 1 d U . .
C17 C 0.6998(9) 0.2784(8) 0.6049(11) 0.078(3) Uani 1 1 d U . .
C18 C 0.1211(14) 0.4384(6) 0.3534(10) 0.111(4) Uani 1 1 d DU . .
C19 C 0.1413(14) 0.3908(7) 0.3653(11) 0.115(4) Uani 1 1 d DU . .
H19 H 0.1617 0.3735 0.3234 0.138 Uiso 1 1 calc R . .
C20 C 0.1309(14) 0.3693(8) 0.4401(10) 0.119(5) Uani 1 1 d DU . .
H20 H 0.1525 0.3402 0.4523 0.143 Uiso 1 1 calc R . .
C21 C 0.0867(15) 0.3934(7) 0.4957(12) 0.123(5) Uani 1 1 d DU . .
H21 H 0.0687 0.3778 0.5407 0.148 Uiso 1 1 calc R . .
C22 C 0.0703(15) 0.4410(7) 0.4826(11) 0.120(5) Uani 1 1 d DU . .
H22 H 0.0459 0.4572 0.5232 0.144 Uiso 1 1 calc R . .
C23 C 0.0878(9) 0.4666(5) 0.4129(7) 0.114(4) Uani 1 1 d DU . .
H23 H 0.0782 0.4988 0.4067 0.137 Uiso 1 1 calc R . .
C24 C 0.4492(9) 0.1751(5) 0.1422(7) 0.081(3) Uani 1 1 d RU . .
C1A C 0.2565(10) 0.5050(6) 0.1136(9) 0.125(4) Uani 1 1 d GU . .
C2A C 0.3294(11) 0.5129(6) 0.1364(8) 0.141(5) Uani 1 1 d GU . .
H2A H 0.3429 0.5103 0.1899 0.169 Uiso 1 1 calc R . .
C3A C 0.3821(9) 0.5245(6) 0.0792(11) 0.154(5) Uani 1 1 d GU . .
H3A H 0.4309 0.5298 0.0944 0.184 Uiso 1 1 calc R . .
C4A C 0.3620(10) 0.5284(6) -0.0008(10) 0.153(6) Uani 1 1 d GU . .
H4A H 0.3972 0.5362 -0.0390 0.184 Uiso 1 1 calc R . .
C5A C 0.2891(11) 0.5205(6) -0.0236(7) 0.148(5) Uani 1 1 d GU . .
H5A H 0.2756 0.5231 -0.0771 0.177 Uiso 1 1 calc R . .
C6A C 0.2364(9) 0.5088(6) 0.0336(10) 0.135(5) Uani 1 1 d GU . .
H6A H 0.1876 0.5036 0.0184 0.162 Uiso 1 1 calc R . .
C1B C 0.3128(12) 0.4432(6) 0.3976(7) 0.139(4) Uani 1 1 d GU . .
C2B C 0.3100(12) 0.4144(5) 0.4650(10) 0.145(5) Uani 1 1 d GU . .
H2B H 0.3094 0.3815 0.4593 0.174 Uiso 1 1 calc R . .
C3B C 0.3079(12) 0.4346(6) 0.5407(8) 0.155(5) Uani 1 1 d GU . .
H3B H 0.3060 0.4153 0.5858 0.186 Uiso 1 1 calc R . .
C4B C 0.3088(13) 0.4837(7) 0.5492(8) 0.161(6) Uani 1 1 d GU . .
H4B H 0.3074 0.4972 0.5999 0.193 Uiso 1 1 calc R . .
C5B C 0.3116(12) 0.5125(5) 0.4818(11) 0.159(5) Uani 1 1 d GU . .
H5B H 0.3122 0.5453 0.4874 0.191 Uiso 1 1 calc R . .
C6B C 0.3137(12) 0.4923(6) 0.4060(9) 0.150(5) Uani 1 1 d GU . .
H6B H 0.3156 0.5116 0.3609 0.180 Uiso 1 1 calc R . .
C1C C 0.2678(15) 0.3743(8) 0.1264(10) 0.180(6) Uani 1 1 d GU . .
C2C C 0.3181(11) 0.3635(8) 0.0662(14) 0.196(6) Uani 1 1 d GU . .
H2C H 0.3685 0.3667 0.0755 0.236 Uiso 1 1 calc R . .
C3C C 0.2930(14) 0.3480(8) -0.0079(12) 0.209(7) Uani 1 1 d GU . .
H3C H 0.3266 0.3408 -0.0481 0.250 Uiso 1 1 calc R . .
C4C C 0.2176(15) 0.3432(8) -0.0218(11) 0.216(7) Uani 1 1 d GU . .
H4C H 0.2008 0.3328 -0.0713 0.259 Uiso 1 1 calc R . .
C5C C 0.1673(11) 0.3540(8) 0.0384(15) 0.213(7) Uani 1 1 d GU . .
H5C H 0.1169 0.3508 0.0291 0.255 Uiso 1 1 calc R . .
C6C C 0.1924(14) 0.3695(8) 0.1125(12) 0.200(6) Uani 1 1 d GU . .
H6C H 0.1588 0.3767 0.1528 0.240 Uiso 1 1 calc R . .
C1D C 0.4804(11) 0.2442(7) 0.0531(8) 0.134(5) Uani 1 1 d GU . .
C2D C 0.4353(10) 0.2775(7) 0.0158(11) 0.158(5) Uani 1 1 d GU . .
H2D H 0.3939 0.2892 0.0421 0.189 Uiso 1 1 calc R . .
C3D C 0.4523(11) 0.2933(6) -0.0608(11) 0.170(6) Uani 1 1 d GU . .
H3D H 0.4222 0.3156 -0.0857 0.205 Uiso 1 1 calc R . .
C4D C 0.5143(12) 0.2758(7) -0.1000(8) 0.172(6) Uani 1 1 d GU . .
H4D H 0.5257 0.2864 -0.1513 0.206 Uiso 1 1 calc R . .
C5D C 0.5593(10) 0.2425(7) -0.0628(11) 0.166(6) Uani 1 1 d GU . .
H5D H 0.6008 0.2308 -0.0890 0.199 Uiso 1 1 calc R . .
C6D C 0.5423(10) 0.2267(6) 0.0138(11) 0.151(5) Uani 1 1 d GU . .
H6D H 0.5725 0.2044 0.0388 0.181 Uiso 1 1 calc R . .
C1E C 0.3928(9) 0.1334(5) 0.2702(8) 0.098(4) Uani 1 1 d GU . .
C2E C 0.4170(9) 0.1308(5) 0.3490(9) 0.114(4) Uani 1 1 d GU . .
H2E H 0.4492 0.1536 0.3689 0.137 Uiso 1 1 calc R . .
C3E C 0.3930(10) 0.0940(6) 0.3980(7) 0.132(5) Uani 1 1 d GU . .
H3E H 0.4092 0.0923 0.4507 0.158 Uiso 1 1 calc R . .
C4E C 0.3447(10) 0.0599(5) 0.3682(10) 0.136(5) Uani 1 1 d GU . .
H4E H 0.3287 0.0354 0.4010 0.163 Uiso 1 1 calc R . .
C5E C 0.3205(9) 0.0626(5) 0.2894(10) 0.127(5) Uani 1 1 d GU . .
H5E H 0.2883 0.0398 0.2695 0.153 Uiso 1 1 calc R . .
C6E C 0.3445(9) 0.0993(6) 0.2404(7) 0.110(4) Uani 1 1 d GU . .
H6E H 0.3283 0.1011 0.1877 0.132 Uiso 1 1 calc R . .
C1F C 0.3627(8) 0.1556(5) -0.0218(9) 0.100(4) Uani 1 1 d GU . .
C2F C 0.3628(9) 0.1584(6) -0.1048(8) 0.116(4) Uani 1 1 d GU . .
H2F H 0.3990 0.1426 -0.1341 0.139 Uiso 1 1 calc R . .
C3F C 0.3088(10) 0.1846(6) -0.1441(7) 0.126(5) Uani 1 1 d GU . .
H3F H 0.3089 0.1865 -0.1996 0.151 Uiso 1 1 calc R . .
C4F C 0.2547(9) 0.2082(6) -0.1004(10) 0.129(5) Uani 1 1 d GU . .
H4F H 0.2186 0.2257 -0.1266 0.155 Uiso 1 1 calc R . .
C5F C 0.2546(8) 0.2054(5) -0.0174(10) 0.124(5) Uani 1 1 d GU . .
H5F H 0.2184 0.2212 0.0119 0.149 Uiso 1 1 calc R . .
C6F C 0.3086(10) 0.1792(6) 0.0219(7) 0.113(4) Uani 1 1 d GU . .
H6F H 0.3085 0.1773 0.0775 0.136 Uiso 1 1 calc R . .
C1G C 0.5709(10) 0.0888(6) 0.1485(10) 0.133(4) Uani 1 1 d GU . .
C2G C 0.6363(12) 0.0747(7) 0.1120(8) 0.146(5) Uani 1 1 d GU . .
H2G H 0.6395 0.0736 0.0565 0.176 Uiso 1 1 calc R . .
C3G C 0.6969(9) 0.0620(6) 0.1585(12) 0.155(5) Uani 1 1 d GU . .
H3G H 0.7407 0.0525 0.1340 0.186 Uiso 1 1 calc R . .
C4G C 0.6921(9) 0.0635(7) 0.2414(12) 0.155(6) Uani 1 1 d GU . .
H4G H 0.7327 0.0551 0.2725 0.186 Uiso 1 1 calc R . .
C5G C 0.6267(12) 0.0777(7) 0.2779(8) 0.146(5) Uani 1 1 d GU . .
H5G H 0.6235 0.0787 0.3334 0.175 Uiso 1 1 calc R . .
C6G C 0.5661(9) 0.0903(6) 0.2315(11) 0.141(5) Uani 1 1 d GU . .
H6G H 0.5223 0.0998 0.2559 0.169 Uiso 1 1 calc R . .
C1H C 0.7037(6) 0.2295(5) 0.4003(5) 0.071(3) Uani 1 1 d GU . .
C2H C 0.7630(5) 0.2296(5) 0.3475(7) 0.084(4) Uani 1 1 d GU . .
H2H H 0.8100 0.2375 0.3656 0.100 Uiso 1 1 calc R . .
C3H C 0.7521(6) 0.2179(5) 0.2676(6) 0.095(4) Uani 1 1 d GU . .
H3H H 0.7918 0.2180 0.2322 0.114 Uiso 1 1 calc R . .
C4H C 0.6818(7) 0.2061(5) 0.2405(5) 0.093(4) Uani 1 1 d GU . .
H4H H 0.6745 0.1983 0.1870 0.112 Uiso 1 1 calc R . .
C5H C 0.6225(5) 0.2060(5) 0.2933(7) 0.082(4) Uani 1 1 d GU . .
H5H H 0.5755 0.1981 0.2752 0.099 Uiso 1 1 calc R . .
C6H C 0.6334(5) 0.2177(5) 0.3732(6) 0.072(3) Uani 1 1 d GU . .
H6H H 0.5937 0.2176 0.4085 0.086 Uiso 1 1 calc R . .
C1I C 0.6778(8) 0.3062(6) 0.6725(7) 0.104(4) Uani 1 1 d GU . .
C2I C 0.6464(8) 0.3506(6) 0.6595(7) 0.121(5) Uani 1 1 d GU . .
H2I H 0.6348 0.3602 0.6078 0.145 Uiso 1 1 calc R . .
C3I C 0.6325(9) 0.3806(5) 0.7238(10) 0.137(5) Uani 1 1 d GU . .
H3I H 0.6115 0.4103 0.7151 0.165 Uiso 1 1 calc R . .
C4I C 0.6500(9) 0.3662(6) 0.8010(8) 0.139(5) Uani 1 1 d GU . .
H4I H 0.6406 0.3863 0.8440 0.167 Uiso 1 1 calc R . .
C5I C 0.6813(9) 0.3219(7) 0.8140(7) 0.135(5) Uani 1 1 d GU . .
H5I H 0.6930 0.3123 0.8657 0.162 Uiso 1 1 calc R . .
C6I C 0.6952(8) 0.2919(5) 0.7498(9) 0.120(5) Uani 1 1 d GU . .
H6I H 0.7162 0.2622 0.7585 0.144 Uiso 1 1 calc R . .
C1J C 0.6275(7) 0.3476(5) 0.3961(8) 0.089(4) Uani 1 1 d GU . .
C2J C 0.6934(8) 0.3655(5) 0.4263(7) 0.098(4) Uani 1 1 d GU . .
H2J H 0.7041 0.3626 0.4804 0.118 Uiso 1 1 calc R . .
C3J C 0.7433(7) 0.3878(5) 0.3754(9) 0.110(4) Uani 1 1 d GU . .
H3J H 0.7874 0.3998 0.3956 0.132 Uiso 1 1 calc R . .
C4J C 0.7273(8) 0.3922(5) 0.2945(9) 0.114(5) Uani 1 1 d GU . .
H4J H 0.7607 0.4071 0.2605 0.137 Uiso 1 1 calc R . .
C5J C 0.6614(9) 0.3743(6) 0.2643(7) 0.114(4) Uani 1 1 d GU . .
H5J H 0.6507 0.3772 0.2101 0.136 Uiso 1 1 calc R . .
C6J C 0.6114(7) 0.3520(5) 0.3151(9) 0.102(4) Uani 1 1 d GU . .
H6J H 0.5673 0.3400 0.2949 0.123 Uiso 1 1 calc R . .
C1K C 0.4968(8) 0.2352(5) 0.5919(8) 0.099(4) Uani 1 1 d GU . .
C2K C 0.5209(8) 0.2371(5) 0.6707(9) 0.114(4) Uani 1 1 d GU . .
H2K H 0.5488 0.2628 0.6883 0.137 Uiso 1 1 calc R . .
C3K C 0.5034(10) 0.2007(7) 0.7234(7) 0.132(5) Uani 1 1 d GU . .
H3K H 0.5195 0.2020 0.7762 0.159 Uiso 1 1 calc R . .
C4K C 0.4617(10) 0.1623(5) 0.6972(9) 0.132(5) Uani 1 1 d GU . .
H4K H 0.4499 0.1379 0.7324 0.159 Uiso 1 1 calc R . .
C5K C 0.4376(9) 0.1603(5) 0.6183(10) 0.126(5) Uani 1 1 d GU . .
H5K H 0.4097 0.1346 0.6008 0.151 Uiso 1 1 calc R . .
C6K C 0.4552(9) 0.1968(6) 0.5656(7) 0.111(4) Uani 1 1 d GU . .
H6K H 0.4390 0.1955 0.5129 0.134 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 N1 1.859(12) . ?
Cu1 N11 1.916(13) 3 ?
Cu2 N2 1.775(16) 2_565 ?
Cu2 N2 1.775(16) . ?
Cu3 N3 1.774(15) . ?
Cu3 N5 1.799(14) . ?
Cu4 N8 1.800(14) . ?
Cu4 N4 1.872(14) . ?
Cu5 N10 1.819(13) 4_456 ?
Cu5 N7 1.828(12) . ?
Cu5 Cu7 3.049(3) 4_456 ?
Cu6 N12 1.825(14) 2_655 ?
Cu6 N12 1.825(14) . ?
Cu7 N6 1.861(13) 4_556 ?
Cu7 N9 1.896(12) . ?
Cu7 Cu5 3.049(3) 4_556 ?
N1 C1 1.37(3) . ?
N1 N2 1.446(15) . ?
N2 C3 1.37(2) . ?
N3 C6 1.27(3) . ?
N3 N4 1.442(15) . ?
N4 C5 1.34(3) . ?
N5 C7 1.41(2) . ?
N5 N6 1.421(18) . ?
N6 C8 1.30(2) . ?
N6 Cu7 1.861(13) 4_456 ?
N7 C14 1.32(2) . ?
N7 N8 1.415(19) . ?
N8 C12 1.37(2) . ?
N9 C17 1.247(19) . ?
N9 N10 1.44(2) . ?
N10 C16 1.291(19) . ?
N10 Cu5 1.819(13) 4_556 ?
N11 C10 1.31(2) . ?
N11 N12 1.310(18) . ?
N11 Cu1 1.916(13) 3_545 ?
N12 C11 1.39(2) . ?
C1 C1A 1.28(3) . ?
C1 C2 1.48(3) . ?
C2 C3 1.36(3) . ?
C2 C4 1.41(3) . ?
C3 C18 1.547(17) . ?
C4 C6 1.41(3) . ?
C4 C5 1.50(3) . ?
C5 C1B 1.41(3) . ?
C6 C1C 1.55(3) . ?
C7 C24 1.34(2) . ?
C7 C1D 1.50(2) . ?
C8 C24 1.42(2) . ?
C8 C1E 1.48(2) . ?
C9 C11 1.40(3) . ?
C9 C10 1.41(3) . ?
C9 C24 1.43(2) . ?
C10 C1F 1.49(2) . ?
C11 C1G 1.52(3) . ?
C12 C13 1.39(2) . ?
C12 C1J 1.45(2) . ?
C13 C14 1.42(2) . ?
C13 C15 1.48(2) . ?
C14 C1K 1.53(2) . ?
C15 C16 1.36(2) . ?
C15 C17 1.44(2) . ?
C16 C1H 1.540(18) . ?
C17 C1I 1.43(2) . ?
C18 C19 1.404(10) . ?
C18 C23 1.409(10) . ?
C19 C20 1.402(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.406(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9300 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9300 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9300 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C1C C2C 1.3900 . ?
C1C C6C 1.3900 . ?
C2C C3C 1.3900 . ?
C2C H2C 0.9300 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9300 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9300 . ?
C5C C6C 1.3900 . ?
C5C H5C 0.9300 . ?
C6C H6C 0.9300 . ?
C1D C2D 1.3900 . ?
C1D C6D 1.3900 . ?
C2D C3D 1.3900 . ?
C2D H2D 0.9300 . ?
C3D C4D 1.3900 . ?
C3D H3D 0.9300 . ?
C4D C5D 1.3900 . ?
C4D H4D 0.9300 . ?
C5D C6D 1.3900 . ?
C5D H5D 0.9300 . ?
C6D H6D 0.9300 . ?
C1E C2E 1.3900 . ?
C1E C6E 1.3900 . ?
C2E C3E 1.3900 . ?
C2E H2E 0.9300 . ?
C3E C4E 1.3900 . ?
C3E H3E 0.9300 . ?
C4E C5E 1.3900 . ?
C4E H4E 0.9300 . ?
C5E C6E 1.3900 . ?
C5E H5E 0.9300 . ?
C6E H6E 0.9300 . ?
C1F C2F 1.3900 . ?
C1F C6F 1.3900 . ?
C2F C3F 1.3900 . ?
C2F H2F 0.9300 . ?
C3F C4F 1.3900 . ?
C3F H3F 0.9300 . ?
C4F C5F 1.3900 . ?
C4F H4F 0.9300 . ?
C5F C6F 1.3900 . ?
C5F H5F 0.9300 . ?
C6F H6F 0.9300 . ?
C1G C2G 1.3900 . ?
C1G C6G 1.3900 . ?
C2G C3G 1.3900 . ?
C2G H2G 0.9300 . ?
C3G C4G 1.3900 . ?
C3G H3G 0.9300 . ?
C4G C5G 1.3900 . ?
C4G H4G 0.9300 . ?
C5G C6G 1.3900 . ?
C5G H5G 0.9300 . ?
C6G H6G 0.9300 . ?
C1H C2H 1.3900 . ?
C1H C6H 1.3900 . ?
C2H C3H 1.3900 . ?
C2H H2H 0.9300 . ?
C3H C4H 1.3900 . ?
C3H H3H 0.9300 . ?
C4H C5H 1.3900 . ?
C4H H4H 0.9300 . ?
C5H C6H 1.3900 . ?
C5H H5H 0.9300 . ?
C6H H6H 0.9300 . ?
C1I C2I 1.3900 . ?
C1I C6I 1.3900 . ?
C2I C3I 1.3900 . ?
C2I H2I 0.9300 . ?
C3I C4I 1.3900 . ?
C3I H3I 0.9300 . ?
C4I C5I 1.3900 . ?
C4I H4I 0.9300 . ?
C5I C6I 1.3900 . ?
C5I H5I 0.9300 . ?
C6I H6I 0.9300 . ?
C1J C2J 1.3900 . ?
C1J C6J 1.3900 . ?
C2J C3J 1.3900 . ?
C2J H2J 0.9300 . ?
C3J C4J 1.3900 . ?
C3J H3J 0.9300 . ?
C4J C5J 1.3900 . ?
C4J H4J 0.9300 . ?
C5J C6J 1.3900 . ?
C5J H5J 0.9300 . ?
C6J H6J 0.9300 . ?
C1K C2K 1.3900 . ?
C1K C6K 1.3900 . ?
C2K C3K 1.3900 . ?
C2K H2K 0.9300 . ?
C3K C4K 1.3900 . ?
C3K H3K 0.9300 . ?
C4K C5K 1.3900 . ?
C4K H4K 0.9300 . ?
C5K C6K 1.3900 . ?
C5K H5K 0.9300 . ?
C6K H6K 0.9300 . ?

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
N1 Cu1 N11 173.0(6) . 3 ?
N2 Cu2 N2 174.4(8) 2_565 . ?
N3 Cu3 N5 173.9(7) . . ?
N8 Cu4 N4 175.4(7) . . ?
N10 Cu5 N7 171.4(7) 4_456 . ?
N10 Cu5 Cu7 66.6(5) 4_456 4_456 ?
N7 Cu5 Cu7 107.2(4) . 4_456 ?
N12 Cu6 N12 177.6(7) 2_655 . ?
N6 Cu7 N9 165.1(7) 4_556 . ?
N6 Cu7 Cu5 131.3(4) 4_556 4_556 ?
N9 Cu7 Cu5 62.0(5) . 4_556 ?
C1 N1 N2 115.3(15) . . ?
C1 N1 Cu1 126.3(14) . . ?
N2 N1 Cu1 117.5(11) . . ?
C3 N2 N1 100.4(15) . . ?
C3 N2 Cu2 134.2(14) . . ?
N1 N2 Cu2 124.1(10) . . ?
C6 N3 N4 98.1(17) . . ?
C6 N3 Cu3 141.2(17) . . ?
N4 N3 Cu3 119.3(11) . . ?
C5 N4 N3 115.7(15) . . ?
C5 N4 Cu4 128.5(14) . . ?
N3 N4 Cu4 115.7(11) . . ?
C7 N5 N6 99.8(13) . . ?
C7 N5 Cu3 136.5(12) . . ?
N6 N5 Cu3 116.0(10) . . ?
C8 N6 N5 110.8(13) . . ?
C8 N6 Cu7 126.8(13) . 4_456 ?
N5 N6 Cu7 118.6(11) . 4_456 ?
C14 N7 N8 108.3(13) . . ?
C14 N7 Cu5 130.3(13) . . ?
N8 N7 Cu5 118.6(10) . . ?
C12 N8 N7 106.9(14) . . ?
C12 N8 Cu4 136.9(13) . . ?
N7 N8 Cu4 116.2(10) . . ?
C17 N9 N10 113.0(13) . . ?
C17 N9 Cu7 129.0(13) . . ?
N10 N9 Cu7 117.8(10) . . ?
C16 N10 N9 101.3(13) . . ?
C16 N10 Cu5 142.9(13) . 4_556 ?
N9 N10 Cu5 113.6(9) . 4_556 ?
C10 N11 N12 113.1(14) . . ?
C10 N11 Cu1 130.6(14) . 3_545 ?
N12 N11 Cu1 115.9(11) . 3_545 ?
N11 N12 C11 104.9(15) . . ?
N11 N12 Cu6 119.2(11) . . ?
C11 N12 Cu6 127.3(13) . . ?
C1A C1 N1 119.7(19) . . ?
C1A C1 C2 138(2) . . ?
N1 C1 C2 102(2) . . ?
C3 C2 C4 131(2) . . ?
C3 C2 C1 107(2) . . ?
C4 C2 C1 122(2) . . ?
C2 C3 N2 115.0(17) . . ?
C2 C3 C18 128(2) . . ?
N2 C3 C18 117.4(19) . . ?
C6 C4 C2 130(2) . . ?
C6 C4 C5 98(2) . . ?
C2 C4 C5 131(2) . . ?
N4 C5 C1B 124.4(18) . . ?
N4 C5 C4 105(2) . . ?
C1B C5 C4 124(2) . . ?
N3 C6 C4 122(2) . . ?
N3 C6 C1C 114(2) . . ?
C4 C6 C1C 122(3) . . ?
C24 C7 N5 116.3(16) . . ?
C24 C7 C1D 124.3(18) . . ?
N5 C7 C1D 119.4(18) . . ?
N6 C8 C24 111.6(16) . . ?
N6 C8 C1E 117.0(17) . . ?
C24 C8 C1E 131.4(18) . . ?
C11 C9 C10 102.6(18) . . ?
C11 C9 C24 130.2(19) . . ?
C10 C9 C24 127.0(19) . . ?
N11 C10 C9 109.2(18) . . ?
N11 C10 C1F 121.5(17) . . ?
C9 C10 C1F 129.0(18) . . ?
N12 C11 C9 110.0(19) . . ?
N12 C11 C1G 118.2(18) . . ?
C9 C11 C1G 128(2) . . ?
N8 C12 C13 109.4(16) . . ?
N8 C12 C1J 121.4(17) . . ?
C13 C12 C1J 129.0(16) . . ?
C12 C13 C14 104.9(16) . . ?
C12 C13 C15 125.3(16) . . ?
C14 C13 C15 126.7(18) . . ?
N7 C14 C13 109.9(17) . . ?
N7 C14 C1K 118.1(15) . . ?
C13 C14 C1K 131.8(17) . . ?
C16 C15 C17 102.3(15) . . ?
C16 C15 C13 134.4(16) . . ?
C17 C15 C13 122.9(16) . . ?
N10 C16 C15 115.5(15) . . ?
N10 C16 C1H 120.3(15) . . ?
C15 C16 C1H 124.1(14) . . ?
N9 C17 C1I 122.1(16) . . ?
N9 C17 C15 107.5(16) . . ?
C1I C17 C15 130.0(16) . . ?
C19 C18 C23 123.3(15) . . ?
C19 C18 C3 117.4(14) . . ?
C23 C18 C3 118.7(14) . . ?
C20 C19 C18 120.3(18) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 117.4(19) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
C22 C21 C20 119(2) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C21 C22 C23 125.3(19) . . ?
C21 C22 H22 117.4 . . ?
C23 C22 H22 117.4 . . ?
C22 C23 C18 113.1(15) . . ?
C22 C23 H23 123.5 . . ?
C18 C23 H23 123.5 . . ?
C7 C24 C8 101.2(15) . . ?
C7 C24 C9 133.1(15) . . ?
C8 C24 C9 124.7(16) . . ?
C1 C1A C2A 115.0(18) . . ?
C1 C1A C6A 124.9(18) . . ?
C2A C1A C6A 120.0 . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C4A C5A C6A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C5 123.3(16) . . ?
C6B C1B C5 115.9(17) . . ?
C1B C2B C3B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C4B C5B C6B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C2C C1C C6C 120.0 . . ?
C2C C1C C6 113(2) . . ?
C6C C1C C6 127(2) . . ?
C1C C2C C3C 120.0 . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C4C C3C C2C 120.0 . . ?
C4C C3C H3C 120.0 . . ?
C2C C3C H3C 120.0 . . ?
C5C C4C C3C 120.0 . . ?
C5C C4C H4C 120.0 . . ?
C3C C4C H4C 120.0 . . ?
C4C C5C C6C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C6C C5C H5C 120.0 . . ?
C5C C6C C1C 120.0 . . ?
C5C C6C H6C 120.0 . . ?
C1C C6C H6C 120.0 . . ?
C2D C1D C6D 120.0 . . ?
C2D C1D C7 119.5(15) . . ?
C6D C1D C7 119.9(15) . . ?
C3D C2D C1D 120.0 . . ?
C3D C2D H2D 120.0 . . ?
C1D C2D H2D 120.0 . . ?
C2D C3D C4D 120.0 . . ?
C2D C3D H3D 120.0 . . ?
C4D C3D H3D 120.0 . . ?
C3D C4D C5D 120.0 . . ?
C3D C4D H4D 120.0 . . ?
C5D C4D H4D 120.0 . . ?
C6D C5D C4D 120.0 . . ?
C6D C5D H5D 120.0 . . ?
C4D C5D H5D 120.0 . . ?
C5D C6D C1D 120.0 . . ?
C5D C6D H6D 120.0 . . ?
C1D C6D H6D 120.0 . . ?
C2E C1E C6E 120.0 . . ?
C2E C1E C8 119.2(13) . . ?
C6E C1E C8 120.8(13) . . ?
C1E C2E C3E 120.0 . . ?
C1E C2E H2E 120.0 . . ?
C3E C2E H2E 120.0 . . ?
C4E C3E C2E 120.0 . . ?
C4E C3E H3E 120.0 . . ?
C2E C3E H3E 120.0 . . ?
C3E C4E C5E 120.0 . . ?
C3E C4E H4E 120.0 . . ?
C5E C4E H4E 120.0 . . ?
C4E C5E C6E 120.0 . . ?
C4E C5E H5E 120.0 . . ?
C6E C5E H5E 120.0 . . ?
C5E C6E C1E 120.0 . . ?
C5E C6E H6E 120.0 . . ?
C1E C6E H6E 120.0 . . ?
C2F C1F C6F 120.0 . . ?
C2F C1F C10 120.6(13) . . ?
C6F C1F C10 119.3(13) . . ?
C3F C2F C1F 120.0 . . ?
C3F C2F H2F 120.0 . . ?
C1F C2F H2F 120.0 . . ?
C2F C3F C4F 120.0 . . ?
C2F C3F H3F 120.0 . . ?
C4F C3F H3F 120.0 . . ?
C5F C4F C3F 120.0 . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 120.0 . . ?
C4F C5F H5F 120.0 . . ?
C6F C5F H5F 120.0 . . ?
C5F C6F C1F 120.0 . . ?
C5F C6F H6F 120.0 . . ?
C1F C6F H6F 120.0 . . ?
C2G C1G C6G 120.0 . . ?
C2G C1G C11 120.0(15) . . ?
C6G C1G C11 119.1(16) . . ?
C1G C2G C3G 120.0 . . ?
C1G C2G H2G 120.0 . . ?
C3G C2G H2G 120.0 . . ?
C4G C3G C2G 120.0 . . ?
C4G C3G H3G 120.0 . . ?
C2G C3G H3G 120.0 . . ?
C3G C4G C5G 120.0 . . ?
C3G C4G H4G 120.0 . . ?
C5G C4G H4G 120.0 . . ?
C4G C5G C6G 120.0 . . ?
C4G C5G H5G 120.0 . . ?
C6G C5G H5G 120.0 . . ?
C5G C6G C1G 120.0 . . ?
C5G C6G H6G 120.0 . . ?
C1G C6G H6G 120.0 . . ?
C2H C1H C6H 120.0 . . ?
C2H C1H C16 120.1(9) . . ?
C6H C1H C16 119.7(9) . . ?
C3H C2H C1H 120.0 . . ?
C3H C2H H2H 120.0 . . ?
C1H C2H H2H 120.0 . . ?
C4H C3H C2H 120.0 . . ?
C4H C3H H3H 120.0 . . ?
C2H C3H H3H 120.0 . . ?
C3H C4H C5H 120.0 . . ?
C3H C4H H4H 120.0 . . ?
C5H C4H H4H 120.0 . . ?
C6H C5H C4H 120.0 . . ?
C6H C5H H5H 120.0 . . ?
C4H C5H H5H 120.0 . . ?
C5H C6H C1H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
C1H C6H H6H 120.0 . . ?
C2I C1I C6I 120.0 . . ?
C2I C1I C17 118.8(14) . . ?
C6I C1I C17 120.7(14) . . ?
C3I C2I C1I 120.0 . . ?
C3I C2I H2I 120.0 . . ?
C1I C2I H2I 120.0 . . ?
C4I C3I C2I 120.0 . . ?
C4I C3I H3I 120.0 . . ?
C2I C3I H3I 120.0 . . ?
C5I C4I C3I 120.0 . . ?
C5I C4I H4I 120.0 . . ?
C3I C4I H4I 120.0 . . ?
C4I C5I C6I 120.0 . . ?
C4I C5I H5I 120.0 . . ?
C6I C5I H5I 120.0 . . ?
C5I C6I C1I 120.0 . . ?
C5I C6I H6I 120.0 . . ?
C1I C6I H6I 120.0 . . ?
C2J C1J C6J 120.0 . . ?
C2J C1J C12 122.3(12) . . ?
C6J C1J C12 117.6(12) . . ?
C1J C2J C3J 120.0 . . ?
C1J C2J H2J 120.0 . . ?
C3J C2J H2J 120.0 . . ?
C4J C3J C2J 120.0 . . ?
C4J C3J H3J 120.0 . . ?
C2J C3J H3J 120.0 . . ?
C3J C4J C5J 120.0 . . ?
C3J C4J H4J 120.0 . . ?
C5J C4J H4J 120.0 . . ?
C6J C5J C4J 120.0 . . ?
C6J C5J H5J 120.0 . . ?
C4J C5J H5J 120.0 . . ?
C5J C6J C1J 120.0 . . ?
C5J C6J H6J 120.0 . . ?
C1J C6J H6J 120.0 . . ?
C2K C1K C6K 120.0 . . ?
C2K C1K C14 118.4(12) . . ?
C6K C1K C14 121.5(12) . . ?
C1K C2K C3K 120.0 . . ?
C1K C2K H2K 120.0 . . ?
C3K C2K H2K 120.0 . . ?
C2K C3K C4K 120.0 . . ?
C2K C3K H3K 120.0 . . ?
C4K C3K H3K 120.0 . . ?
C5K C4K C3K 120.0 . . ?
C5K C4K H4K 120.0 . . ?
C3K C4K H4K 120.0 . . ?
C6K C5K C4K 120.0 . . ?
C6K C5K H5K 120.0 . . ?
C4K C5K H5K 120.0 . . ?
C5K C6K C1K 120.0 . . ?
C5K C6K H6K 120.0 . . ?
C1K C6K H6K 120.0 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.157
_refine_diff_density_min         -0.947
_refine_diff_density_rms         0.178
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_preparation       ', Luminescent'
####################################################################### 
# 
# 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_lp-CFA-9
_database_code_depnum_ccdc_archive 'CCDC 1488851'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-09-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H20 Cu2 N4, CH3OH'
_chemical_formula_sum            'C31 H24 Cu2 N4 O'
_chemical_formula_weight         595.62

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           Trigonal
_symmetry_space_group_name_H-M   P3(2)21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   18.2348(6)
_cell_length_b                   18.2348(6)
_cell_length_c                   16.3950(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     4721.1(2)
_cell_formula_units_Z            6
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      24.47

_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8768
_exptl_absorpt_correction_T_max  0.9158
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36249
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5569
_reflns_number_gt                5028
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Diamond 4.0'
_computing_publication_material  Word

_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., SQUEEZE
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.011 1120 114 ' '
_platon_squeeze_details          
;
6.5 MeOH solvent molecules in the unit cell, confirmed by TG and CHN analyses. 
;

_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)+(0.0744P)²+1.1186P] 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         5569
_refine_ls_number_parameters     492
_refine_ls_number_restraints     801
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1129
_refine_ls_wR_factor_gt          0.1097
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 0.64439(5) 1.0000 0.6667 0.0615(2) Uani 1 2 d S . .
Cu2 Cu 0.57197(4) 0.57197(4) 1.0000 0.0536(2) Uani 1 2 d S . .
Cu3 Cu 0.45204(4) 0.48901(3) 0.85845(3) 0.05247(16) Uani 1 1 d . . .
N1 N 0.5266(2) 0.6319(2) 0.9493(2) 0.0563(9) Uani 1 1 d . . .
N2 N 0.4846(2) 0.6009(2) 0.87841(18) 0.0480(7) Uani 1 1 d . . .
N3 N 0.6080(3) 0.9309(2) 0.7571(2) 0.0635(11) Uani 1 1 d . B .
N4 N 0.5698(3) 0.9493(2) 0.8191(2) 0.0616(10) Uani 1 1 d . . .
C1 C 0.4870(3) 0.6648(3) 0.8370(2) 0.0522(10) Uani 1 1 d . A .
C2 C 0.5337(4) 0.7401(3) 0.8788(2) 0.0655(14) Uani 1 1 d . . .
C3 C 0.5576(3) 0.7161(3) 0.9509(2) 0.0577(10) Uani 1 1 d . D .
C4 C 0.4461(5) 0.6505(4) 0.7563(2) 0.0813(16) Uani 1 1 d DU . .
C5A C 0.4439(12) 0.5970(9) 0.6945(8) 0.103(4) Uani 0.616(15) 1 d PDU A 1
H5A H 0.4761 0.5698 0.7027 0.124 Uiso 0.616(15) 1 calc PR A 1
C6A C 0.3985(12) 0.5798(10) 0.6213(8) 0.120(5) Uani 0.616(15) 1 d PDU A 1
H6A H 0.3989 0.5409 0.5830 0.144 Uiso 0.616(15) 1 calc PR A 1
C7A C 0.3910(9) 0.6844(9) 0.7368(7) 0.092(3) Uani 0.616(15) 1 d PDU A 1
H7A H 0.3833 0.7167 0.7779 0.110 Uiso 0.616(15) 1 calc PR A 1
C8A C 0.3537(12) 0.6202(10) 0.6061(8) 0.130(5) Uani 0.616(15) 1 d PDU A 1
H8A H 0.3256 0.6112 0.5552 0.156 Uiso 0.616(15) 1 calc PR A 1
C9A C 0.3482(10) 0.6737(9) 0.6625(7) 0.107(4) Uani 0.616(15) 1 d PDU A 1
H9A H 0.3172 0.7017 0.6516 0.129 Uiso 0.616(15) 1 calc PR A 1
C5B C 0.4645(13) 0.5980(13) 0.7065(9) 0.089(5) Uani 0.384(15) 1 d PDU A 2
H5B H 0.4841 0.5620 0.7266 0.107 Uiso 0.384(15) 1 calc PR A 2
C6B C 0.4499(17) 0.6063(14) 0.6230(10) 0.105(6) Uani 0.384(15) 1 d PDU A 2
H6B H 0.4644 0.5771 0.5840 0.126 Uiso 0.384(15) 1 calc PR A 2
C7B C 0.4323(11) 0.7137(8) 0.7274(7) 0.051(4) Uani 0.384(15) 1 d PDU A 2
H7B H 0.4429 0.7605 0.7609 0.061 Uiso 0.384(15) 1 calc PR A 2
C8B C 0.4154(16) 0.6549(12) 0.5947(7) 0.096(5) Uani 0.384(15) 1 d PDU A 2
H8B H 0.4006 0.6525 0.5388 0.115 Uiso 0.384(15) 1 calc PR A 2
C9B C 0.4025(13) 0.7072(10) 0.6483(7) 0.072(4) Uani 0.384(15) 1 d PDU A 2
H9B H 0.3746 0.7369 0.6313 0.086 Uiso 0.384(15) 1 calc PR A 2
C11 C 0.5594(4) 0.8242(3) 0.8472(3) 0.0682(13) Uani 1 1 d . B .
C12 C 0.6026(4) 0.8570(3) 0.7738(3) 0.0780(16) Uani 1 1 d . . .
C13 C 0.5393(4) 0.8844(3) 0.8734(2) 0.0616(12) Uani 1 1 d . . .
C14A C 0.6386(11) 0.8184(9) 0.7193(7) 0.103(3) Uani 0.86(2) 1 d PDU B 1
C15A C 0.6881(10) 0.7872(8) 0.7505(7) 0.123(4) Uani 0.86(2) 1 d PDU B 1
H15A H 0.6974 0.7879 0.8076 0.148 Uiso 0.86(2) 1 calc PR B 1
C18A C 0.7247(11) 0.7543(9) 0.6959(8) 0.164(5) Uani 0.86(2) 1 d PDU B 1
H18A H 0.7598 0.7335 0.7158 0.197 Uiso 0.86(2) 1 calc PR B 1
C19A C 0.7088(10) 0.7530(8) 0.6146(7) 0.176(5) Uani 0.86(2) 1 d PDU B 1
H19A H 0.7320 0.7290 0.5786 0.211 Uiso 0.86(2) 1 calc PR B 1
C17A C 0.6231(13) 0.8172(9) 0.6362(7) 0.132(4) Uani 0.86(2) 1 d PDU B 1
H17A H 0.5879 0.8379 0.6161 0.158 Uiso 0.86(2) 1 calc PR B 1
C14B C 0.641(9) 0.830(7) 0.705(6) 0.122(9) Uani 0.14(2) 1 d PDU B 2
C15B C 0.668(8) 0.773(6) 0.725(5) 0.137(9) Uani 0.14(2) 1 d PDU B 2
H15B H 0.6785 0.7671 0.7806 0.164 Uiso 0.14(2) 1 calc PR B 2
C18B C 0.680(7) 0.724(5) 0.667(5) 0.160(9) Uani 0.14(2) 1 d PDU B 2
H18B H 0.7201 0.7069 0.6769 0.192 Uiso 0.14(2) 1 calc PR B 2
C19B C 0.634(6) 0.701(2) 0.594(4) 0.173(10) Uani 0.14(2) 1 d PDU B 2
H19B H 0.5997 0.6490 0.5661 0.208 Uiso 0.14(2) 1 calc PR B 2
C17B C 0.627(8) 0.830(7) 0.622(5) 0.137(8) Uani 0.14(2) 1 d PDU B 2
H17B H 0.5987 0.8556 0.5965 0.164 Uiso 0.14(2) 1 calc PR B 2
C16 C 0.6601(8) 0.7850(6) 0.5819(5) 0.171(4) Uani 1 1 d DU . .
H16 H 0.6521 0.7851 0.5247 0.205 Uiso 1 1 calc R B 1
C10 C 0.6078(4) 0.7672(4) 1.0206(3) 0.0878(16) Uani 1 1 d DU . .
C22 C 0.6959(9) 0.8616(8) 1.1573(7) 0.206(6) Uani 1 1 d DU . .
H22 H 0.7285 0.8928 1.2031 0.248 Uiso 1 1 calc R C 1
C24A C 0.6839(7) 0.8431(6) 1.0155(7) 0.142(5) Uani 0.706(9) 1 d PDU D 1
H24A H 0.7071 0.8635 0.9629 0.170 Uiso 0.706(9) 1 calc PR D 1
C23A C 0.7272(10) 0.8902(8) 1.0819(8) 0.199(8) Uani 0.706(9) 1 d PDU D 1
H23A H 0.7787 0.9423 1.0752 0.239 Uiso 0.706(9) 1 calc PR D 1
C20A C 0.5790(7) 0.7414(6) 1.1019(4) 0.096(3) Uani 0.706(9) 1 d PDU D 1
H20A H 0.5294 0.6879 1.1096 0.115 Uiso 0.706(9) 1 calc PR D 1
C21A C 0.6190(10) 0.7896(8) 1.1710(7) 0.154(5) Uani 0.706(9) 1 d PDU D 1
H21A H 0.5949 0.7738 1.2239 0.184 Uiso 0.706(9) 1 calc PR D 1
C20B C 0.5748(16) 0.8012(15) 1.0713(11) 0.118(6) Uani 0.294(9) 1 d PDU D 2
H20B H 0.5203 0.7954 1.0648 0.142 Uiso 0.294(9) 1 calc PR D 2
C21B C 0.630(3) 0.846(3) 1.134(2) 0.174(8) Uani 0.294(9) 1 d PDU D 2
H21B H 0.6066 0.8707 1.1685 0.208 Uiso 0.294(9) 1 calc PR D 2
C23B C 0.734(2) 0.818(2) 1.094(2) 0.168(9) Uani 0.294(9) 1 d PU D 2
H23B H 0.7890 0.8270 1.1032 0.202 Uiso 0.294(9) 1 calc PR D 2
C24B C 0.6864(17) 0.7679(14) 1.0247(19) 0.116(6) Uani 0.294(9) 1 d PU D 2
H24B H 0.7045 0.7397 0.9881 0.139 Uiso 0.294(9) 1 calc PR D 2
C25 C 0.4872(5) 0.8832(3) 0.9430(3) 0.0922(18) Uani 1 1 d DU B .
C26A C 0.4172(7) 0.8865(6) 0.9218(8) 0.119(4) Uani 0.523(9) 1 d PDU B 1
H26A H 0.3998 0.8868 0.8672 0.143 Uiso 0.523(9) 1 calc PR B 1
C27A C 0.3743(11) 0.8894(8) 0.9906(9) 0.159(5) Uani 0.523(9) 1 d PDU B 1
H27A H 0.3265 0.8958 0.9803 0.190 Uiso 0.523(9) 1 calc PR B 1
C29A C 0.4665(12) 0.8866(13) 1.0852(9) 0.176(6) Uani 0.523(9) 1 d PDU B 1
H29A H 0.4858 0.8880 1.1393 0.212 Uiso 0.523(9) 1 calc PR B 1
C30A C 0.5148(11) 0.8870(10) 1.0196(5) 0.141(5) Uani 0.523(9) 1 d PDU B 1
H30A H 0.5677 0.8901 1.0290 0.169 Uiso 0.523(9) 1 calc PR B 1
C26B C 0.4058(8) 0.8134(8) 0.9634(8) 0.107(4) Uani 0.477(9) 1 d PDU B 2
H26B H 0.3825 0.7656 0.9281 0.129 Uiso 0.477(9) 1 calc PR B 2
C27B C 0.3585(13) 0.8102(11) 1.0305(9) 0.147(6) Uani 0.477(9) 1 d PDU B 2
H27B H 0.3076 0.7607 1.0460 0.176 Uiso 0.477(9) 1 calc PR B 2
C29B C 0.4721(13) 0.9494(11) 1.0721(10) 0.174(7) Uani 0.477(9) 1 d PDU B 2
H29B H 0.4981 0.9911 1.1135 0.209 Uiso 0.477(9) 1 calc PR B 2
C30B C 0.5097(14) 0.9444(9) 1.0014(7) 0.139(5) Uani 0.477(9) 1 d PDU B 2
H30B H 0.5624 0.9939 0.9907 0.167 Uiso 0.477(9) 1 calc PR B 2
C28 C 0.3914(10) 0.8843(8) 1.0723(7) 0.192(5) Uani 1 1 d DU . .
H28 H 0.3543 0.8795 1.1152 0.231 Uiso 1 1 calc R B 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 N3 1.841(3) 5_676 ?
Cu1 N3 1.841(3) . ?
Cu2 N1 1.863(3) . ?
Cu2 N1 1.863(3) 4_557 ?
Cu2 Cu3 3.0246(7) 4_557 ?
Cu2 Cu3 3.0247(7) . ?
Cu3 N4 1.839(3) 6_656 ?
Cu3 N2 1.847(3) . ?
N1 C3 1.345(6) . ?
N1 N2 1.350(5) . ?
N2 C1 1.330(5) . ?
N3 C12 1.329(6) . ?
N3 N4 1.366(5) . ?
N4 C13 1.358(5) . ?
N4 Cu3 1.839(3) 6_666 ?
C1 C2 1.383(7) . ?
C1 C4 1.476(6) . ?
C2 C3 1.405(6) . ?
C2 C11 1.456(6) . ?
C3 C10 1.470(8) . ?
C4 C7B 1.381(10) . ?
C4 C5A 1.393(11) . ?
C4 C5B 1.420(12) . ?
C4 C7A 1.454(10) . ?
C5A C6A 1.401(12) . ?
C6A C8A 1.368(13) . ?
C7A C9A 1.407(11) . ?
C8A C9A 1.385(12) . ?
C5B C6B 1.417(13) . ?
C6B C8B 1.399(13) . ?
C7B C9B 1.388(11) . ?
C8B C9B 1.400(12) . ?
C11 C13 1.387(6) . ?
C11 C12 1.399(6) . ?
C12 C14A 1.478(12) . ?
C12 C14B 1.53(9) . ?
C13 C25 1.478(7) . ?
C14A C15A 1.383(10) . ?
C14A C17A 1.391(10) . ?
C15A C18A 1.416(10) . ?
C18A C19A 1.362(12) . ?
C19A C16 1.390(12) . ?
C17A C16 1.411(10) . ?
C14B C15B 1.388(17) . ?
C14B C17B 1.391(16) . ?
C15B C18B 1.393(16) . ?
C18B C19B 1.391(16) . ?
C18B C16 1.92(9) . ?
C19B C16 1.379(16) . ?
C17B C16 1.403(17) . ?
C10 C20B 1.346(14) . ?
C10 C24A 1.389(10) . ?
C10 C20A 1.423(8) . ?
C10 C24B 1.43(3) . ?
C22 C21B 1.15(4) . ?
C22 C23A 1.353(12) . ?
C22 C21A 1.379(13) . ?
C22 C23B 1.65(5) . ?
C24A C23A 1.367(11) . ?
C20A C21A 1.395(10) . ?
C20B C21B 1.387(16) . ?
C23B C24B 1.44(4) . ?
C25 C30A 1.342(12) . ?
C25 C26A 1.354(12) . ?
C25 C30B 1.369(11) . ?
C25 C26B 1.430(12) . ?
C26A C27A 1.389(12) . ?
C27A C28 1.390(13) . ?
C29A C28 1.364(14) . ?
C29A C30A 1.388(12) . ?
C26B C27B 1.382(12) . ?
C27B C28 1.358(13) . ?
C29B C28 1.352(14) . ?
C29B C30B 1.373(12) . ?

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 N3 178.0(3) 5_676 . ?
N1 Cu2 N1 171.8(2) . 4_557 ?
N1 Cu2 Cu3 123.93(12) . 4_557 ?
N1 Cu2 Cu3 61.89(12) 4_557 4_557 ?
N1 Cu2 Cu3 61.89(12) . . ?
N1 Cu2 Cu3 123.93(12) 4_557 . ?
Cu3 Cu2 Cu3 104.59(3) 4_557 . ?
N4 Cu3 N2 172.80(17) 6_656 . ?
N4 Cu3 Cu2 109.12(13) 6_656 . ?
N2 Cu3 Cu2 63.82(10) . . ?
C3 N1 N2 108.7(3) . . ?
C3 N1 Cu2 127.1(3) . . ?
N2 N1 Cu2 117.7(3) . . ?
C1 N2 N1 108.1(3) . . ?
C1 N2 Cu3 136.7(3) . . ?
N1 N2 Cu3 114.6(2) . . ?
C12 N3 N4 107.9(3) . . ?
C12 N3 Cu1 132.7(3) . . ?
N4 N3 Cu1 119.0(3) . . ?
C13 N4 N3 108.1(3) . . ?
C13 N4 Cu3 130.5(3) . 6_666 ?
N3 N4 Cu3 120.0(2) . 6_666 ?
N2 C1 C2 110.5(4) . . ?
N2 C1 C4 120.7(4) . . ?
C2 C1 C4 128.7(4) . . ?
C1 C2 C3 103.9(4) . . ?
C1 C2 C11 125.7(4) . . ?
C3 C2 C11 129.9(5) . . ?
N1 C3 C2 108.7(4) . . ?
N1 C3 C10 120.8(4) . . ?
C2 C3 C10 130.5(4) . . ?
C7B C4 C5A 112.4(8) . . ?
C7B C4 C5B 124.6(10) . . ?
C5A C4 C5B 17.0(10) . . ?
C7B C4 C7A 27.9(6) . . ?
C5A C4 C7A 110.7(9) . . ?
C5B C4 C7A 127.4(10) . . ?
C7B C4 C1 116.6(6) . . ?
C5A C4 C1 127.6(7) . . ?
C5B C4 C1 111.4(8) . . ?
C7A C4 C1 121.2(6) . . ?
C4 C5A C6A 125.9(12) . . ?
C8A C6A C5A 118.7(13) . . ?
C9A C7A C4 125.7(11) . . ?
C6A C8A C9A 122.0(12) . . ?
C8A C9A C7A 116.5(11) . . ?
C6B C5B C4 111.3(14) . . ?
C8B C6B C5B 123.8(15) . . ?
C4 C7B C9B 118.4(10) . . ?
C6B C8B C9B 120.4(12) . . ?
C7B C9B C8B 116.9(11) . . ?
C13 C11 C12 104.1(4) . . ?
C13 C11 C2 130.6(4) . . ?
C12 C11 C2 124.9(4) . . ?
N3 C12 C11 110.6(4) . . ?
N3 C12 C14A 122.2(5) . . ?
C11 C12 C14A 127.3(5) . . ?
N3 C12 C14B 111(3) . . ?
C11 C12 C14B 138(3) . . ?
C14A C12 C14B 11(3) . . ?
N4 C13 C11 109.4(4) . . ?
N4 C13 C25 120.0(4) . . ?
C11 C13 C25 130.4(4) . . ?
C15A C14A C17A 121.7(10) . . ?
C15A C14A C12 120.6(9) . . ?
C17A C14A C12 117.7(9) . . ?
C14A C15A C18A 118.9(10) . . ?
C19A C18A C15A 119.1(11) . . ?
C18A C19A C16 123.0(9) . . ?
C14A C17A C16 119.3(11) . . ?
C15B C14B C17B 111(8) . . ?
C15B C14B C12 117(6) . . ?
C17B C14B C12 127(7) . . ?
C14B C15B C18B 123(8) . . ?
C19B C18B C15B 121(7) . . ?
C19B C18B C16 46(3) . . ?
C15B C18B C16 90(5) . . ?
C16 C19B C18B 88(5) . . ?
C14B C17B C16 109(6) . . ?
C19B C16 C19A 54(4) . . ?
C19B C16 C17B 125(5) . . ?
C19A C16 C17B 128(4) . . ?
C19B C16 C17A 114(3) . . ?
C19A C16 C17A 118.0(9) . . ?
C17B C16 C17A 13(4) . . ?
C19B C16 C18B 46(3) . . ?
C19A C16 C18B 30(2) . . ?
C17B C16 C18B 105(4) . . ?
C17A C16 C18B 93(2) . . ?
C20B C10 C24A 91.8(13) . . ?
C20B C10 C20A 53.0(10) . . ?
C24A C10 C20A 114.0(7) . . ?
C20B C10 C24B 130.2(16) . . ?
C24A C10 C24B 59.8(10) . . ?
C20A C10 C24B 99.3(14) . . ?
C20B C10 C3 119.5(11) . . ?
C24A C10 C3 125.4(6) . . ?
C20A C10 C3 120.6(6) . . ?
C24B C10 C3 110.2(12) . . ?
C21B C22 C23A 89(2) . . ?
C21B C22 C21A 52(2) . . ?
C23A C22 C21A 123.3(10) . . ?
C21B C22 C23B 108(2) . . ?
C23A C22 C23B 53.9(15) . . ?
C21A C22 C23B 96.7(15) . . ?
C23A C24A C10 123.6(10) . . ?
C22 C23A C24A 119.1(11) . . ?
C21A C20A C10 124.2(9) . . ?
C22 C21A C20A 115.5(10) . . ?
C10 C20B C21B 112(2) . . ?
C22 C21B C20B 139(4) . . ?
C24B C23B C22 123(3) . . ?
C10 C24B C23B 109(3) . . ?
C30A C25 C26A 125.1(10) . . ?
C30A C25 C30B 49.6(8) . . ?
C26A C25 C30B 92.7(11) . . ?
C30A C25 C26B 91.4(9) . . ?
C26A C25 C26B 61.1(7) . . ?
C30B C25 C26B 108.5(11) . . ?
C30A C25 C13 120.0(8) . . ?
C26A C25 C13 114.5(7) . . ?
C30B C25 C13 126.8(9) . . ?
C26B C25 C13 124.6(7) . . ?
C25 C26A C27A 110.8(12) . . ?
C26A C27A C28 129.1(15) . . ?
C28 C29A C30A 120.3(15) . . ?
C25 C30A C29A 120.3(14) . . ?
C27B C26B C25 124.9(14) . . ?
C28 C27B C26B 113.8(14) . . ?
C28 C29B C30B 107.7(15) . . ?
C25 C30B C29B 133.6(16) . . ?
C29B C28 C27B 128.3(13) . . ?
C29B C28 C29A 48.6(11) . . ?
C27B C28 C29A 92.7(13) . . ?
C29B C28 C27A 97.0(14) . . ?
C27B C28 C27A 65.1(10) . . ?
C29A C28 C27A 113.8(13) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.060
_exptl_crystal_recrystallization_method solvothermal
_exptl_crystal_preparation       ', Luminescent'
