# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_ZJNU-85
_database_code_depnum_ccdc_archive 'CCDC 1832342'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H15 Cu2 N O10'
_chemical_formula_weight         616.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   18.56613(16)
_cell_length_b                   18.56613(16)
_cell_length_c                   23.5771(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7038.24(13)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27117
_cell_measurement_theta_min      0.996
_cell_measurement_theta_max      74.18

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7391
_exptl_absorpt_correction_T_max  0.8613
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27117
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.75
_diffrn_reflns_theta_max         74.18
_reflns_number_total             2679
_reflns_number_gt                2233
_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)+(0.1980P)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         2679
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.2371
_refine_ls_wR_factor_gt          0.2222
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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
Cu1 Cu 0.523561(13) 0.04712(3) 0.45370(2) 0.0594(3) Uani 1 2 d S . .
O1 O 0.62925(11) 0.11062(10) 0.49362(9) 0.0786(5) Uani 1 1 d . . .
O1W O 0.55906(14) 0.1181(3) 0.3771(2) 0.1390(16) Uani 1 2 d S . .
H1WA H 0.5190 0.1090 0.3535 0.167 Uiso 1 1 d R . .
O2 O 0.58997(11) 0.02993(10) 0.57190(9) 0.0787(5) Uani 1 1 d . . .
C1 C 0.64129(16) 0.09101(15) 0.54302(11) 0.0688(7) Uani 1 1 d . . .
C2 C 0.72405(15) 0.14699(13) 0.56923(12) 0.0677(6) Uani 1 1 d . . .
C3 C 0.77783(11) 0.22217(11) 0.54327(13) 0.0638(8) Uani 1 2 d S . .
H3A H 0.7611 0.2390 0.5097 0.077 Uiso 1 2 d SR . .
C4 C 0.74649(15) 0.12494(15) 0.61948(11) 0.0722(6) Uani 1 1 d . . .
H4A H 0.7095 0.0720 0.6370 0.087 Uiso 1 1 d R . .
C5 C 0.82329(11) 0.17671(11) 0.64469(14) 0.0675(8) Uani 1 2 d S . .
C6 C 0.8448(5) 0.1552(5) 0.6963(10) 0.064(5) Uani 0.50 2 d SP . .
C7 C 0.82777(18) 0.17223(18) 0.7500 0.0697(11) Uani 1 4 d S . .
H7A H 0.8073 0.2107 0.7500 0.084 Uiso 0.50 2 d SPR . .
C8 C 0.8390(10) 0.1347(11) 0.7995(14) 0.079(7) Uani 0.25 1 d P . .
C9 C 0.8472(5) 0.0712(5) 0.8013(4) 0.0531(17) Uani 0.25 1 d P . .
H9A H 0.8486 0.0480 0.8375 0.064 Uiso 0.25 1 d PR . .
C10 C 0.8572(7) 0.0429(6) 0.7500 0.131(3) Uani 0.50 2 d SPG . .
C11 C 0.8539(7) 0.0817(6) 0.7004(2) 0.131(3) Uani 0.25 1 d PG . .
N1 N 0.8591(7) 0.0470(6) 0.6465(4) 0.120(4) Uani 0.25 1 d PG . .
C12 C 0.8677(7) -0.0265(7) 0.6452(4) 0.131(3) Uani 0.25 1 d PG . .
H12A H 0.8719 -0.0496 0.6085 0.157 Uiso 0.25 1 d PR . .
C13 C 0.8700(6) -0.0652(6) 0.6976(4) 0.131(3) Uani 0.50 2 d SPG . .
H13A H 0.8745 -0.1168 0.6966 0.157 Uiso 0.25 1 d PR . .
C14 C 0.8657(7) -0.0306(6) 0.7500(2) 0.147(5) Uani 0.50 2 d SPG . .
H14A H 0.8686 -0.0566 0.7874 0.176 Uiso 0.25 1 d PR . .


_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 O1 1.9527(18) 20_655 ?
Cu1 O1 1.9527(18) . ?
Cu1 O2 1.9592(18) 13_656 ?
Cu1 O2 1.9592(18) 8_556 ?
Cu1 O1W 2.136(3) . ?
Cu1 Cu1 2.6575(9) 13_656 ?
O1 C1 1.273(3) . ?
O1W H1WA 0.8759 . ?
O2 C1 1.256(3) . ?
O2 Cu1 1.9592(18) 13_656 ?
C1 C2 1.492(3) . ?
C2 C4 1.384(4) . ?
C2 C3 1.388(3) . ?
C3 C2 1.388(3) 19_665 ?
C3 H3A 0.9585 . ?
C4 C5 1.393(3) . ?
C4 H4A 0.9664 . ?
C5 C4 1.393(3) 19_665 ?
C5 C6 1.40(3) . ?
C5 C8 1.63(3) 16_557 ?
C5 C8 1.63(3) 10_666 ?
C6 C8 0.35(3) 16_557 ?
C6 C8 0.35(3) 10_666 ?
C6 C7 1.38(2) . ?
C6 C11 1.459(16) . ?
C6 C11 1.459(18) 19_665 ?
C6 C9 1.582(16) 16_557 ?
C6 C9 1.582(16) 10_666 ?
C7 C6 1.38(2) 16_557 ?
C7 C8 1.43(3) 19_665 ?
C7 C8 1.43(3) . ?
C7 C8 1.43(3) 16_557 ?
C7 C8 1.43(3) 10_666 ?
C7 H7A 0.9620 . ?
C8 C6 0.35(3) 16_557 ?
C8 C8 0.49(3) 19_665 ?
C8 C11 1.15(3) 16_557 ?
C8 C9 1.26(2) . ?
C8 C11 1.38(3) 10_666 ?
C8 C9 1.53(2) 19_665 ?
C8 C5 1.63(3) 16_557 ?
C9 C11 0.18(2) 16_557 ?
C9 N1 1.365(14) 16_557 ?
C9 C11 1.36(2) 10_666 ?
C9 C10 1.368(10) . ?
C9 C9 1.514(15) 19_665 ?
C9 C8 1.53(2) 19_665 ?
C9 C6 1.582(16) 16_557 ?
C9 H9A 0.9600 . ?
C10 C9 1.368(10) 16_557 ?
C10 C11 1.389(5) 16_557 ?
C10 C11 1.389(5) . ?
C10 C14 1.450(5) . ?
C10 C10 1.86(2) 19_665 ?
C10 C11 2.04(2) 10_666 ?
C10 C11 2.037(17) 19_665 ?
C11 C9 0.176(14) 16_557 ?
C11 C8 1.15(2) 16_557 ?
C11 C11 1.20(2) 19_665 ?
C11 C9 1.357(11) 10_666 ?
C11 C8 1.38(2) 10_666 ?
C11 N1 1.451(5) . ?
C11 C10 2.037(16) 19_665 ?
N1 C9 1.365(12) 16_557 ?
N1 C12 1.450(5) . ?
N1 N1 1.74(3) 19_665 ?
C12 C13 1.441(5) . ?
C12 C12 1.473(19) 21_545 ?
C12 H12A 0.9860 . ?
C13 C14 1.413(5) . ?
C13 C14 1.410(7) 21_545 ?
C13 C12 1.438(8) 21_545 ?
C13 H13A 1.0030 . ?
C14 C14 1.358(17) 21_545 ?
C14 C13 1.413(15) 16_557 ?
C14 H14A 1.0202 . ?

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
O1 Cu1 O1 89.34(12) 20_655 . ?
O1 Cu1 O2 88.82(9) 20_655 13_656 ?
O1 Cu1 O2 168.20(9) . 13_656 ?
O1 Cu1 O2 168.20(9) 20_655 8_556 ?
O1 Cu1 O2 88.82(9) . 8_556 ?
O2 Cu1 O2 90.60(12) 13_656 8_556 ?
O1 Cu1 O1W 97.35(12) 20_655 . ?
O1 Cu1 O1W 97.35(12) . . ?
O2 Cu1 O1W 94.45(12) 13_656 . ?
O2 Cu1 O1W 94.45(12) 8_556 . ?
O1 Cu1 Cu1 84.39(6) 20_655 13_656 ?
O1 Cu1 Cu1 84.39(6) . 13_656 ?
O2 Cu1 Cu1 83.83(6) 13_656 13_656 ?
O2 Cu1 Cu1 83.83(6) 8_556 13_656 ?
O1W Cu1 Cu1 177.54(15) . 13_656 ?
C1 O1 Cu1 122.38(16) . . ?
Cu1 O1W H1WA 116.6 . . ?
C1 O2 Cu1 123.08(19) . 13_656 ?
O2 C1 O1 126.3(2) . . ?
O2 C1 C2 117.2(2) . . ?
O1 C1 C2 116.5(2) . . ?
C4 C2 C3 120.2(2) . . ?
C4 C2 C1 120.4(2) . . ?
C3 C2 C1 119.4(2) . . ?
C2 C3 C2 119.2(3) 19_665 . ?
C2 C3 H3A 120.3 19_665 . ?
C2 C3 H3A 120.3 . . ?
C2 C4 C5 121.1(2) . . ?
C2 C4 H4A 120.1 . . ?
C5 C4 H4A 118.7 . . ?
C4 C5 C4 117.9(3) . 19_665 ?
C4 C5 C6 120.92(17) . . ?
C4 C5 C6 120.92(17) 19_665 . ?
C4 C5 C8 112.4(5) . 16_557 ?
C4 C5 C8 129.6(6) 19_665 16_557 ?
C6 C5 C8 10.2(9) . 16_557 ?
C4 C5 C8 129.6(6) . 10_666 ?
C4 C5 C8 112.4(5) 19_665 10_666 ?
C6 C5 C8 10.2(9) . 10_666 ?
C8 C5 C8 17.3(10) 16_557 10_666 ?
C8 C6 C8 88(10) 16_557 10_666 ?
C8 C6 C7 91(8) 16_557 . ?
C8 C6 C7 91(8) 10_666 . ?
C8 C6 C5 125(8) 16_557 . ?
C8 C6 C5 125(8) 10_666 . ?
C7 C6 C5 126.9(12) . . ?
C8 C6 C11 25(5) 16_557 . ?
C8 C6 C11 70(5) 10_666 . ?
C7 C6 C11 107.5(15) . . ?
C5 C6 C11 120.5(12) . . ?
C8 C6 C11 70(5) 16_557 19_665 ?
C8 C6 C11 25(5) 10_666 19_665 ?
C7 C6 C11 107.5(15) . 19_665 ?
C5 C6 C11 120.5(12) . 19_665 ?
C11 C6 C11 48.4(12) . 19_665 ?
C8 C6 C9 22(6) 16_557 16_557 ?
C8 C6 C9 75(5) 10_666 16_557 ?
C7 C6 C9 108.5(14) . 16_557 ?
C5 C6 C9 117.7(11) . 16_557 ?
C11 C6 C9 4.7(6) . 16_557 ?
C11 C6 C9 52.8(8) 19_665 16_557 ?
C8 C6 C9 75(5) 16_557 10_666 ?
C8 C6 C9 22(6) 10_666 10_666 ?
C7 C6 C9 108.5(14) . 10_666 ?
C5 C6 C9 117.7(11) . 10_666 ?
C11 C6 C9 52.8(7) . 10_666 ?
C11 C6 C9 4.7(7) 19_665 10_666 ?
C9 C6 C9 57.2(8) 16_557 10_666 ?
C6 C7 C6 133.1(17) . 16_557 ?
C6 C7 C8 122.1(7) . 19_665 ?
C6 C7 C8 14.3(14) 16_557 19_665 ?
C6 C7 C8 122.1(7) . . ?
C6 C7 C8 14.3(14) 16_557 . ?
C8 C7 C8 19.7(12) 19_665 . ?
C6 C7 C8 14.3(14) . 16_557 ?
C6 C7 C8 122.1(7) 16_557 16_557 ?
C8 C7 C8 113(2) 19_665 16_557 ?
C8 C7 C8 110(2) . 16_557 ?
C6 C7 C8 14.3(14) . 10_666 ?
C6 C7 C8 122.1(7) 16_557 10_666 ?
C8 C7 C8 110(2) 19_665 10_666 ?
C8 C7 C8 113(2) . 10_666 ?
C8 C7 C8 19.7(12) 16_557 10_666 ?
C6 C7 H7A 113.1 . . ?
C6 C7 H7A 113.1 16_557 . ?
C8 C7 H7A 120.7 19_665 . ?
C8 C7 H7A 124.8 . . ?
C8 C7 H7A 124.8 16_557 . ?
C8 C7 H7A 120.7 10_666 . ?
C6 C8 C8 46(5) 16_557 19_665 ?
C6 C8 C11 148(6) 16_557 16_557 ?
C8 C8 C11 107.9(12) 19_665 16_557 ?
C6 C8 C9 152(7) 16_557 . ?
C8 C8 C9 113.9(8) 19_665 . ?
C11 C8 C9 6.3(11) 16_557 . ?
C6 C8 C11 96(4) 16_557 10_666 ?
C8 C8 C11 52.4(12) 19_665 10_666 ?
C11 C8 C11 56(2) 16_557 10_666 ?
C9 C8 C11 61.6(13) . 10_666 ?
C6 C8 C7 75(8) 16_557 . ?
C8 C8 C7 80.1(6) 19_665 . ?
C11 C8 C7 125(3) 16_557 . ?
C9 C8 C7 127(2) . . ?
C11 C8 C7 109.3(19) 10_666 . ?
C6 C8 C9 92(4) 16_557 19_665 ?
C8 C8 C9 49.1(8) 19_665 19_665 ?
C11 C8 C9 58.9(13) 16_557 19_665 ?
C9 C8 C9 64.9(12) . 19_665 ?
C11 C8 C9 3.7(9) 10_666 19_665 ?
C7 C8 C9 109.0(16) . 19_665 ?
C6 C8 C5 45(8) 16_557 16_557 ?
C8 C8 C5 81.4(5) 19_665 16_557 ?
C11 C8 C5 126(2) 16_557 16_557 ?
C9 C8 C5 124(2) . 16_557 ?
C11 C8 C5 111.0(17) 10_666 16_557 ?
C7 C8 C5 108.8(14) . 16_557 ?
C9 C8 C5 108.0(15) 19_665 16_557 ?
C11 C9 C8 46(6) 16_557 . ?
C11 C9 N1 116(6) 16_557 16_557 ?
C8 C9 N1 117.0(18) . 16_557 ?
C11 C9 C11 22(5) 16_557 10_666 ?
C8 C9 C11 63.4(11) . 10_666 ?
N1 C9 C11 97.5(17) 16_557 10_666 ?
C11 C9 C10 93(4) 16_557 . ?
C8 C9 C10 115.5(16) . . ?
N1 C9 C10 126.5(11) 16_557 . ?
C11 C9 C10 96.7(8) 10_666 . ?
C11 C9 C9 25(6) 16_557 19_665 ?
C8 C9 C9 66.1(8) . 19_665 ?
N1 C9 C9 94.8(12) 16_557 19_665 ?
C11 C9 C9 3.1(8) 10_666 19_665 ?
C10 C9 C9 97.2(7) . 19_665 ?
C11 C9 C8 30(6) 16_557 19_665 ?
C8 C9 C8 17.0(10) . 19_665 ?
N1 C9 C8 113.7(16) 16_557 19_665 ?
C11 C9 C8 46.4(10) 10_666 19_665 ?
C10 C9 C8 113.3(14) . 19_665 ?
C9 C9 C8 49.1(8) 19_665 19_665 ?
C11 C9 C6 43(6) 16_557 16_557 ?
C8 C9 C6 6.1(15) . 16_557 ?
N1 C9 C6 112.5(12) 16_557 16_557 ?
C11 C9 C6 58.9(8) 10_666 16_557 ?
C10 C9 C6 119.0(11) . 16_557 ?
C9 C9 C6 61.4(4) 19_665 16_557 ?
C8 C9 C6 12.9(11) 19_665 16_557 ?
C11 C9 H9A 123.2 16_557 . ?
C8 C9 H9A 119.4 . . ?
N1 C9 H9A 7.4 16_557 . ?
C11 C9 H9A 104.9 10_666 . ?
C10 C9 H9A 125.0 . . ?
C9 C9 H9A 102.2 19_665 . ?
C8 C9 H9A 118.3 19_665 . ?
C6 C9 H9A 115.5 16_557 . ?
C9 C10 C9 124.4(10) . 16_557 ?
C9 C10 C11 7.2(9) . 16_557 ?
C9 C10 C11 119.7(4) 16_557 16_557 ?
C9 C10 C11 119.7(6) . . ?
C9 C10 C11 7.2(6) 16_557 . ?
C11 C10 C11 114.5(2) 16_557 . ?
C9 C10 C14 117.4(6) . . ?
C9 C10 C14 117.4(5) 16_557 . ?
C11 C10 C14 122.8(2) 16_557 . ?
C11 C10 C14 122.8 . . ?
C9 C10 C10 82.8(6) . 19_665 ?
C9 C10 C10 82.8(6) 16_557 19_665 ?
C11 C10 C10 76.3(4) 16_557 19_665 ?
C11 C10 C10 76.3(4) . 19_665 ?
C14 C10 C10 114.6(3) . 19_665 ?
C9 C10 C11 41.4(4) . 10_666 ?
C9 C10 C11 105.3(10) 16_557 10_666 ?
C11 C10 C11 34.8(11) 16_557 10_666 ?
C11 C10 C11 98.2(8) . 10_666 ?
C14 C10 C11 127.8(2) . 10_666 ?
C10 C10 C11 41.5(7) 19_665 10_666 ?
C9 C10 C11 105.3(9) . 19_665 ?
C9 C10 C11 41.4(4) 16_557 19_665 ?
C11 C10 C11 98.2(2) 16_557 19_665 ?
C11 C10 C11 34.8(5) . 19_665 ?
C14 C10 C11 127.8 . 19_665 ?
C10 C10 C11 41.5(5) 19_665 19_665 ?
C11 C10 C11 70.0(12) 10_666 19_665 ?
C9 C11 C8 128(5) 16_557 16_557 ?
C9 C11 C11 155(4) 16_557 19_665 ?
C8 C11 C11 72.1(11) 16_557 19_665 ?
C9 C11 C9 152(5) 16_557 10_666 ?
C8 C11 C9 74.7(10) 16_557 10_666 ?
C11 C11 C9 3.1(7) 19_665 10_666 ?
C9 C11 C8 146(5) 16_557 10_666 ?
C8 C11 C8 19.7(12) 16_557 10_666 ?
C11 C11 C8 52.4(11) 19_665 10_666 ?
C9 C11 C8 55.0(10) 10_666 10_666 ?
C9 C11 C10 80(4) 16_557 . ?
C8 C11 C10 122.4(17) 16_557 . ?
C11 C11 C10 103.7 19_665 . ?
C9 C11 C10 104.0(7) 10_666 . ?
C8 C11 C10 122.0(14) 10_666 . ?
C9 C11 N1 58(4) 16_557 . ?
C8 C11 N1 118.7(17) 16_557 . ?
C11 C11 N1 100.9 19_665 . ?
C9 C11 N1 98.1(7) 10_666 . ?
C8 C11 N1 117.8(14) 10_666 . ?
C10 C11 N1 118.5 . . ?
C9 C11 C6 132(5) 16_557 . ?
C8 C11 C6 7.4(14) 16_557 . ?
C11 C11 C6 65.8(8) 19_665 . ?
C9 C11 C6 68.3(7) 10_666 . ?
C8 C11 C6 13.9(11) 10_666 . ?
C10 C11 C6 126.6(9) . . ?
N1 C11 C6 114.9(9) . . ?
C9 C11 C10 134(5) 16_557 19_665 ?
C8 C11 C10 94.8(13) 16_557 19_665 ?
C11 C11 C10 41.5(6) 19_665 19_665 ?
C9 C11 C10 41.8(6) 10_666 19_665 ?
C8 C11 C10 78.8(12) 10_666 19_665 ?
C10 C11 C10 62.2(6) . 19_665 ?
N1 C11 C10 119.8(5) . 19_665 ?
C6 C11 C10 91.9(9) . 19_665 ?
C9 N1 C12 116.2(6) 16_557 . ?
C9 N1 C11 6.2(7) 16_557 . ?
C12 N1 C11 120.0 . . ?
C9 N1 N1 85.2(7) 16_557 19_665 ?
C12 N1 N1 114.6 . 19_665 ?
C11 N1 N1 79.1 . 19_665 ?
C13 C12 N1 119.6 . . ?
C13 C12 C12 59.1 . 21_545 ?
N1 C12 C12 174.4 . 21_545 ?
C13 C12 H12A 120.5 . . ?
N1 C12 H12A 119.9 . . ?
C12 C12 H12A 61.7 21_545 . ?
C14 C13 C12 120.1 . . ?
C14 C13 C14 57.5(7) . 21_545 ?
C12 C13 C14 175.1(4) . 21_545 ?
C14 C13 C12 175.3(3) . 21_545 ?
C12 C13 C12 61.6(8) . 21_545 ?
C14 C13 C12 120.5(13) 21_545 21_545 ?
C14 C13 H13A 120.3 . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 63.0 21_545 . ?
C12 C13 H13A 58.2 21_545 . ?
C14 C14 C13 61.1 21_545 . ?
C14 C14 C13 61.1(4) 21_545 16_557 ?
C13 C14 C13 121.9(4) . 16_557 ?
C14 C14 C10 174.6 21_545 . ?
C13 C14 C10 119.0 . . ?
C13 C14 C10 119.0(4) 16_557 . ?
C14 C14 H14A 60.1 21_545 . ?
C13 C14 H14A 120.9 . . ?
C13 C14 H14A 1.1 16_557 . ?
C10 C14 H14A 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        74.18
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.060

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.037 -0.025 -0.005 3918.5 933.6
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_dp
_database_code_depnum_ccdc_archive 'CCDC 1832343'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H15 Cu2 N O10'
_chemical_formula_weight         616.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   18.62148(17)
_cell_length_b                   18.62148(17)
_cell_length_c                   23.3558(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     7013.81(12)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25602
_cell_measurement_theta_min      0.995
_cell_measurement_theta_max      74.17

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8496
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25602
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         74.17
_reflns_number_total             2674
_reflns_number_gt                2168
_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)+(0.1600P)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         2674
_refine_ls_number_parameters     117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1952
_refine_ls_wR_factor_gt          0.1860
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_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 0.476787(12) 0.523213(12) 0.547166(19) 0.0633(3) Uani 1 2 d S . .
O1 O 0.41021(10) 0.44144(11) 0.42813(8) 0.0817(5) Uani 1 1 d . . .
O1W O 0.44350(14) 0.55650(14) 0.62559(17) 0.1509(15) Uani 1 2 d S . .
H1WA H 0.4844 0.5772 0.6486 0.226 Uiso 1 1 d R . .
O2 O 0.37118(10) 0.48197(11) 0.50768(8) 0.0841(5) Uani 1 1 d . . .
C1 C 0.35888(15) 0.45147(16) 0.45814(11) 0.0755(6) Uani 1 1 d . . .
C2 C 0.27628(13) 0.42357(14) 0.43184(11) 0.0706(6) Uani 1 1 d . . .
C3 C 0.22329(10) 0.4466(2) 0.45799(12) 0.0685(7) Uani 1 2 d S . .
H3A H 0.2383 0.4765 0.4920 0.082 Uiso 1 2 calc SR . .
C4 C 0.25298(14) 0.37825(15) 0.38144(11) 0.0775(6) Uani 1 1 d . . .
H4A H 0.2890 0.3637 0.3644 0.093 Uiso 1 1 calc R . .
C5 C 0.17714(10) 0.3543(2) 0.35602(13) 0.0724(7) Uani 1 2 d S . .
C6 C 0.15348(12) 0.3070(2) 0.30187(16) 0.0913(11) Uani 1 2 d S . .
C7 C 0.17244(16) 0.3449(3) 0.2500 0.0749(11) Uani 1 4 d S . .
H7A H 0.2013 0.4026 0.2500 0.090 Uiso 1 4 calc SR . .
C8 C 0.0724(3) 0.2267(3) 0.3022(2) 0.0832(12) Uani 0.50 1 d PG . .
H8A H 0.0448 0.2014 0.3374 0.100 Uiso 0.25 1 d PR A 1
C9 C 0.0397(4) 0.1901(3) 0.2500(3) 0.0904(19) Uani 0.50 2 d SPG . .
N1 N -0.0285(4) 0.1067(4) 0.2500(4) 0.142(3) Uani 0.50 2 d SPG . .
C10 C -0.0642(5) 0.0643(5) 0.2953(4) 0.134(4) Uani 0.50 2 d SPG . .
H10A H -0.1109 0.0060 0.2920 0.160 Uiso 0.25 1 d PR . .
C11 C -0.0311(6) 0.0965(5) 0.3501(3) 0.132(5) Uani 0.25 1 d PG . .
H11A H -0.0549 0.0549 0.3852 0.159 Uiso 0.50 2 d SPR . .
C12 C 0.0371(4) 0.1798(4) 0.3535(3) 0.145(6) Uani 0.25 1 d PG . .
H12A H 0.0591 0.2043 0.3903 0.174 Uiso 0.25 1 d PR . .


_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 O2 1.9486(16) . ?
Cu1 O2 1.9486(16) 19_665 ?
Cu1 O1 1.9517(16) 13_666 ?
Cu1 O1 1.9517(16) 7_556 ?
Cu1 O1W 2.123(3) . ?
Cu1 Cu1 2.6639(8) 13_666 ?
O1 C1 1.272(3) . ?
O1 Cu1 1.9517(16) 13_666 ?
O1W H1WA 0.8499 . ?
O2 C1 1.259(3) . ?
C1 C2 1.488(3) . ?
C2 C4 1.386(3) . ?
C2 C3 1.397(3) . ?
C3 C2 1.397(3) 20 ?
C3 H3A 0.9300 . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9300 . ?
C5 C4 1.384(3) 20 ?
C5 C6 1.477(5) . ?
C6 C7 1.357(4) . ?
C6 C8 1.501(5) . ?
C6 C8 1.501(5) 20 ?
C7 C6 1.357(4) 16_556 ?
C7 H7A 0.9300 . ?
C8 C9 1.381(5) . ?
C8 C12 1.435(5) . ?
C8 C8 1.525(8) 20 ?
C8 H8A 0.9600 . ?
C9 C8 1.381(9) 16_556 ?
C9 N1 1.433(5) . ?
N1 C10 1.289(18) 16_556 ?
N1 C10 1.288(5) . ?
N1 N1 1.456(17) 19 ?
C10 N1 1.289(8) 19 ?
C10 C11 1.417(7) 19 ?
C10 C11 1.416(5) . ?
C10 H10A 0.9973 . ?
C11 C11 1.22(2) 19 ?
C11 C12 1.435(5) . ?
C11 H11A 1.0610 . ?
C12 C12 1.968(17) 20 ?
C12 H8A 0.5159 . ?
C12 H12A 0.9637 . ?

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
O2 Cu1 O2 89.12(11) . 19_665 ?
O2 Cu1 O1 168.03(8) . 13_666 ?
O2 Cu1 O1 89.15(8) 19_665 13_666 ?
O2 Cu1 O1 89.15(8) . 7_556 ?
O2 Cu1 O1 168.03(8) 19_665 7_556 ?
O1 Cu1 O1 90.10(11) 13_666 7_556 ?
O2 Cu1 O1W 97.99(11) . . ?
O2 Cu1 O1W 97.99(11) 19_665 . ?
O1 Cu1 O1W 93.98(12) 13_666 . ?
O1 Cu1 O1W 93.98(12) 7_556 . ?
O2 Cu1 Cu1 84.72(5) . 13_666 ?
O2 Cu1 Cu1 84.72(5) 19_665 13_666 ?
O1 Cu1 Cu1 83.33(5) 13_666 13_666 ?
O1 Cu1 Cu1 83.33(5) 7_556 13_666 ?
O1W Cu1 Cu1 176.18(15) . 13_666 ?
C1 O1 Cu1 123.38(17) . 13_666 ?
Cu1 O1W H1WA 110.6 . . ?
C1 O2 Cu1 122.21(15) . . ?
O2 C1 O1 126.3(2) . . ?
O2 C1 C2 117.4(2) . . ?
O1 C1 C2 116.3(2) . . ?
C4 C2 C3 120.3(2) . . ?
C4 C2 C1 121.2(2) . . ?
C3 C2 C1 118.5(2) . . ?
C2 C3 C2 118.5(3) 20 . ?
C2 C3 H3A 120.8 20 . ?
C2 C3 H3A 120.8 . . ?
C5 C4 C2 121.3(2) . . ?
C5 C4 H4A 119.4 . . ?
C2 C4 H4A 119.4 . . ?
C4 C5 C4 118.4(3) 20 . ?
C4 C5 C6 120.77(15) 20 . ?
C4 C5 C6 120.77(15) . . ?
C7 C6 C5 122.1(3) . . ?
C7 C6 C8 113.1(3) . . ?
C5 C6 C8 116.2(3) . . ?
C7 C6 C8 113.1(3) . 20 ?
C5 C6 C8 116.2(3) . 20 ?
C8 C6 C8 61.0(3) . 20 ?
C6 C7 C6 126.4(5) 16_556 . ?
C6 C7 H7A 116.8 16_556 . ?
C6 C7 H7A 116.8 . . ?
C9 C8 C12 118.8 . . ?
C9 C8 C6 117.6(4) . . ?
C12 C8 C6 122.5(4) . . ?
C9 C8 C8 101.3(3) . 20 ?
C12 C8 C8 98.9(3) . 20 ?
C6 C8 C8 59.49(17) . 20 ?
C9 C8 H8A 121.2 . . ?
C12 C8 H8A 9.8 . . ?
C6 C8 H8A 121.2 . . ?
C8 C8 H8A 106.9 20 . ?
C8 C9 C8 123.9(4) 16_556 . ?
C8 C9 N1 117.9(4) 16_556 . ?
C8 C9 N1 118.0 . . ?
C10 N1 C10 110.4(7) 16_556 . ?
C10 N1 C9 124.8(7) 16_556 . ?
C10 N1 C9 124.8 . . ?
C10 N1 N1 55.6(7) 16_556 19 ?
C10 N1 N1 55.6 . 19 ?
C9 N1 N1 170.1 . 19 ?
N1 C10 N1 68.8(8) 19 . ?
N1 C10 C11 119.9(16) 19 19 ?
N1 C10 C11 170.0(8) . 19 ?
N1 C10 C11 170.0(7) 19 . ?
N1 C10 C11 120.0 . . ?
C11 C10 C11 50.9(9) 19 . ?
N1 C10 H10A 53.1 19 . ?
N1 C10 H10A 120.4 . . ?
C11 C10 H10A 69.3 19 . ?
C11 C10 H10A 119.2 . . ?
C11 C11 C10 64.6 19 . ?
C11 C11 C12 169.6 19 . ?
C10 C11 C12 118.1 . . ?
C11 C11 H11A 55.0 19 . ?
C10 C11 H11A 117.1 . . ?
C12 C11 H11A 124.5 . . ?
C11 C12 C8 120.0 . . ?
C11 C12 C12 110.1 . 20 ?
C8 C12 C12 81.1 . 20 ?
C11 C12 H8A 123.6 . . ?
C8 C12 H8A 18.5 . . ?
C12 C12 H8A 96.4 20 . ?
C11 C12 H12A 120.0 . . ?
C8 C12 H12A 120.0 . . ?
C12 C12 H12A 79.1 20 . ?
H8A C12 H12A 113.3 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        74.17
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.049

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.035 -0.025 -0.003 3916.2 916.6
_platon_squeeze_details          
; ?
;
####################################################################### 
# 
# 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_ZJNU-84
_database_code_depnum_ccdc_archive 'CCDC 1832344'
_audit_update_record             
;
2018-03-26 deposited with the CCDC.
2018-04-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H15 Cu2 N O10'
_chemical_formula_weight         616.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   P63/mmc

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

_cell_length_a                   18.5415(2)
_cell_length_b                   18.5415(2)
_cell_length_c                   23.4290(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6975.48(18)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    23769
_cell_measurement_theta_min      0.993
_cell_measurement_theta_max      26.35

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1860
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7910
_exptl_absorpt_correction_T_max  0.8949
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 II CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23769
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         26.35
_reflns_number_total             2656
_reflns_number_gt                2241
_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)+(0.2100P)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         2656
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0662
_refine_ls_wR_factor_ref         0.2556
_refine_ls_wR_factor_gt          0.2468
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_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 0.476322(15) -0.04736(3) 0.04655(2) 0.0535(3) Uani 1 2 d S . .
O1 O 0.43982(13) 0.02991(11) 0.07265(9) 0.0597(5) Uani 1 1 d . . .
O2 O 0.48111(13) 0.11062(11) -0.00629(9) 0.0608(6) Uani 1 1 d . . .
O1W O 0.44168(15) -0.1166(3) 0.1239(2) 0.1134(16) Uani 1 2 d S . .
H1WA H 0.3903 -0.1365 0.1298 0.136 Uiso 1 1 d R . .
C1 C 0.4496(2) 0.09071(18) 0.04309(12) 0.0544(7) Uani 1 1 d . . .
C2 C 0.42167(16) 0.14604(14) 0.06947(12) 0.0505(6) Uani 1 1 d . . .
C3 C 0.4433(2) 0.22166(12) 0.04388(13) 0.0481(8) Uani 1 2 d S . .
H3A H 0.4724 0.2362 0.0095 0.058 Uiso 1 2 calc SR . .
C4 C 0.37473(19) 0.12298(17) 0.11945(12) 0.0573(7) Uani 1 1 d . . .
H4A H 0.3575 0.0712 0.1358 0.069 Uiso 1 1 calc R . .
C5 C 0.35399(16) 0.17699(8) 0.14452(13) 0.0522(8) Uani 1 2 d S . .
C6 C 0.30086(16) 0.15043(8) 0.19693(13) 0.080(8) Uani 0.50 2 d SPR . .
C7 C 0.34218(16) 0.18064(8) 0.25000(13) 0.0410(12) Uani 0.50 2 d SPR . .
H7A H 0.3978 0.2262 0.2500 0.049 Uiso 0.50 2 d SPR . .
C8 C 0.30479(16) 0.14629(8) 0.29953(13) 0.055(5) Uani 0.25 1 d PR . .
N1 N 0.22687(16) 0.07823(8) 0.30153(13) 0.050(3) Uani 0.13 1 d PR . .
C9 C 0.22687(16) 0.07823(8) 0.30153(13) 0.050(3) Uani 0.13 1 d PR . 1
C10 C 0.18249(16) 0.04114(8) 0.25000(13) 0.077(3) Uani 0.50 2 d SPR . .
C11 C 0.10196(16) -0.02917(8) 0.25000(13) 0.136(6) Uani 0.50 2 d SPR . .
H11A H 0.0767 -0.0543 0.2851 0.163 Uiso 0.25 1 d PR . .
C12 C 0.06064(16) -0.06064(8) 0.20165(13) 0.141(8) Uani 0.50 2 d SPR . .
H12A H 0.0048 -0.1062 0.2031 0.169 Uiso 0.25 1 d PR . .
C13 C 0.09802(16) -0.02925(8) 0.14882(13) 0.190(16) Uani 0.25 1 d PR . .
H13A H 0.0693 -0.0549 0.1143 0.228 Uiso 0.25 1 d PR . .
C14 C 0.17593(16) 0.03881(8) 0.14682(13) 0.104(6) Uani 0.25 1 d PR . .
H14A H 0.2007 0.0616 0.1107 0.125 Uiso 0.25 1 d PR . .
N2 N 0.22032(16) 0.07589(8) 0.19743(13) 0.202(18) Uani 0.13 1 d PR . .
C15 C 0.22032(16) 0.07589(8) 0.19743(13) 0.202(18) Uani 0.13 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 O2 1.9531(19) 8 ?
Cu1 O2 1.9531(19) 13_655 ?
Cu1 O1 1.9633(19) 20_655 ?
Cu1 O1 1.9633(19) . ?
Cu1 O1W 2.126(3) . ?
Cu1 Cu1 2.6590(9) 13_655 ?
O1 C1 1.257(3) . ?
O2 C1 1.265(3) . ?
O2 Cu1 1.9531(19) 13_655 ?
C1 C2 1.495(4) . ?
C2 C3 1.387(3) . ?
C2 C4 1.393(4) . ?
C3 C2 1.387(3) 21 ?
C4 C5 1.371(3) . ?
C5 C4 1.371(3) 21 ?
C5 C6 1.4952 . ?
C5 C8 1.535(5) 12 ?
C5 C8 1.535(5) 16_556 ?
C6 C8 0.154(3) 12 ?
C6 C8 0.154(3) 16_556 ?
C6 C9 1.3560 12 ?
C6 N1 1.3560 12 ?
C6 C9 1.3561 16_556 ?
C6 N1 1.3561 16_556 ?
C6 C7 1.4205 . ?
C6 C7 1.4205 21 ?
C6 C15 1.4409 21 ?
C6 N2 1.4409 21 ?
C6 C15 1.4410 . ?
C6 N2 1.4410 . ?
C7 C7 0.3542 21 ?
C7 C8 1.308(5) 12 ?
C7 C8 1.3081 21 ?
C7 C8 1.338(5) 16_556 ?
C7 C8 1.3383 . ?
C7 C6 1.420(5) 16_556 ?
C8 C6 0.154(3) 16_556 ?
C8 C8 0.2263 21 ?
C8 C7 1.3081 21 ?
C8 N1 1.3634 . ?
C8 C9 1.3634 . ?
C8 C15 1.4552 16_556 ?
C8 N2 1.4552 16_556 ?
C8 N1 1.4677 21 ?
C8 C9 1.4677 21 ?
C8 C5 1.535(5) 16_556 ?
C8 C15 1.5508 12 ?
N1 C15 0.1093(15) 16_556 ?
N1 N2 0.1093(15) 16_556 ?
N1 C15 1.2926 12 ?
N1 N2 1.2926 12 ?
N1 C9 1.3054 21 ?
N1 N1 1.3054 21 ?
N1 C6 1.3561 16_556 ?
N1 C10 1.4288 . ?
N1 C8 1.4677 21 ?
N1 C14 1.483(5) 16_556 ?
C9 C15 0.1093(15) 16_556 ?
C9 N2 0.1093(15) 16_556 ?
C9 C15 1.2926 12 ?
C9 N2 1.2926 12 ?
C9 C9 1.3054 21 ?
C9 N1 1.3054 21 ?
C9 C6 1.3561 16_556 ?
C9 C10 1.4288 . ?
C9 C8 1.4677 21 ?
C9 C14 1.483(5) 16_556 ?
C10 C15 1.4044 . ?
C10 N2 1.4044 . ?
C10 C15 1.404(5) 16_556 ?
C10 N2 1.404(5) 16_556 ?
C10 C11 1.4080 . ?
C10 C9 1.429(5) 16_556 ?
C10 N1 1.429(5) 16_556 ?
C10 C10 1.8580 21 ?
C11 C12 1.3281 . ?
C11 C12 1.328(5) 16_556 ?
C11 C11 1.350(5) 19 ?
C12 C11 1.328(2) 19 ?
C12 C13 1.396(2) 19 ?
C12 C13 1.3956 . ?
C13 C13 1.275(5) 19 ?
C13 C14 1.3633 . ?
C14 C15 1.4108 . ?
C14 N2 1.4108 . ?
C14 C9 1.483(5) 16_556 ?
C14 N1 1.483(5) 16_556 ?
C14 C14 1.8227 21 ?
N2 C9 0.1093(15) 16_556 ?
N2 N1 0.1093(15) 16_556 ?
N2 C15 1.2708 21 ?
N2 N2 1.2708 21 ?
N2 C9 1.2926 12 ?
N2 N1 1.2926 12 ?
N2 C8 1.4552 16_556 ?
N2 C8 1.5508 12 ?
C15 C9 0.1093(15) 16_556 ?
C15 N1 0.1093(15) 16_556 ?
C15 C15 1.2708 21 ?
C15 N2 1.2708 21 ?
C15 C9 1.2926 12 ?
C15 N1 1.2926 12 ?
C15 C8 1.4552 16_556 ?
C15 C8 1.5508 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
O2 Cu1 O2 89.57(13) 8 13_655 ?
O2 Cu1 O1 168.25(9) 8 20_655 ?
O2 Cu1 O1 88.81(9) 13_655 20_655 ?
O2 Cu1 O1 88.81(9) 8 . ?
O2 Cu1 O1 168.25(9) 13_655 . ?
O1 Cu1 O1 90.41(13) 20_655 . ?
O2 Cu1 O1W 98.01(13) 8 . ?
O2 Cu1 O1W 98.01(13) 13_655 . ?
O1 Cu1 O1W 93.74(13) 20_655 . ?
O1 Cu1 O1W 93.74(13) . . ?
O2 Cu1 Cu1 84.34(6) 8 13_655 ?
O2 Cu1 Cu1 84.34(6) 13_655 13_655 ?
O1 Cu1 Cu1 83.92(6) 20_655 13_655 ?
O1 Cu1 Cu1 83.92(6) . 13_655 ?
O1W Cu1 Cu1 176.66(16) . 13_655 ?
C1 O1 Cu1 122.4(2) . . ?
C1 O2 Cu1 122.19(18) . 13_655 ?
O1 C1 O2 127.2(3) . . ?
O1 C1 C2 116.4(3) . . ?
O2 C1 C2 116.5(2) . . ?
C3 C2 C4 119.6(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C2 C1 121.0(2) . . ?
C2 C3 C2 120.0(3) . 21 ?
C5 C4 C2 119.8(2) . . ?
C4 C5 C4 121.0(3) . 21 ?
C4 C5 C6 119.36(16) . . ?
C4 C5 C6 119.36(16) 21 . ?
C4 C5 C8 123.71(17) . 12 ?
C4 C5 C8 115.26(15) 21 12 ?
C6 C5 C8 5.62(7) . 12 ?
C4 C5 C8 115.26(15) . 16_556 ?
C4 C5 C8 123.71(17) 21 16_556 ?
C6 C5 C8 5.63(7) . 16_556 ?
C8 C5 C8 8.5 12 16_556 ?
C8 C6 C8 95(3) 12 16_556 ?
C8 C6 C9 89.50(19) 12 12 ?
C8 C6 C9 134.4(14) 16_556 12 ?
C8 C6 N1 89.50(19) 12 12 ?
C8 C6 N1 134.4(14) 16_556 12 ?
C9 C6 N1 0.0(2) 12 12 ?
C8 C6 C9 134.4(14) 12 16_556 ?
C8 C6 C9 89.47(19) 16_556 16_556 ?
C9 C6 C9 57.5 12 16_556 ?
N1 C6 C9 57.5 12 16_556 ?
C8 C6 N1 134.4(14) 12 16_556 ?
C8 C6 N1 89.47(19) 16_556 16_556 ?
C9 C6 N1 57.5 12 16_556 ?
N1 C6 N1 57.5 12 16_556 ?
C9 C6 N1 0.0(4) 16_556 16_556 ?
C8 C6 C7 40.9(16) 12 . ?
C8 C6 C7 55.1(16) 16_556 . ?
C9 C6 C7 109.0(2) 12 . ?
N1 C6 C7 109.0(2) 12 . ?
C9 C6 C7 116.5(2) 16_556 . ?
N1 C6 C7 116.5(2) 16_556 . ?
C8 C6 C7 55.1(16) 12 21 ?
C8 C6 C7 41.0(16) 16_556 21 ?
C9 C6 C7 116.5(2) 12 21 ?
N1 C6 C7 116.5(2) 12 21 ?
C9 C6 C7 109.0(2) 16_556 21 ?
N1 C6 C7 109.0(2) 16_556 21 ?
C7 C6 C7 14.3 . 21 ?
C8 C6 C15 92.27(7) 12 21 ?
C8 C6 C15 133.5(12) 16_556 21 ?
C9 C6 C15 2.82(10) 12 21 ?
N1 C6 C15 2.82(10) 12 21 ?
C9 C6 C15 54.9 16_556 21 ?
N1 C6 C15 54.9 16_556 21 ?
C7 C6 C15 110.9 . 21 ?
C7 C6 C15 117.8 21 21 ?
C8 C6 N2 92.27(7) 12 21 ?
C8 C6 N2 133.5(12) 16_556 21 ?
C9 C6 N2 2.82(10) 12 21 ?
N1 C6 N2 2.82(10) 12 21 ?
C9 C6 N2 54.9 16_556 21 ?
N1 C6 N2 54.9 16_556 21 ?
C7 C6 N2 110.9 . 21 ?
C7 C6 N2 117.8 21 21 ?
C15 C6 N2 0.0(2) 21 21 ?
C8 C6 C15 133.5(12) 12 . ?
C8 C6 C15 92.25(7) 16_556 . ?
C9 C6 C15 54.9 12 . ?
N1 C6 C15 54.9 12 . ?
C9 C6 C15 2.82(10) 16_556 . ?
N1 C6 C15 2.82(10) 16_556 . ?
C7 C6 C15 117.8 . . ?
C7 C6 C15 110.9 21 . ?
C15 C6 C15 52.3 21 . ?
N2 C6 C15 52.3 21 . ?
C8 C6 N2 133.5(12) 12 . ?
C8 C6 N2 92.25(7) 16_556 . ?
C9 C6 N2 54.9 12 . ?
N1 C6 N2 54.9 12 . ?
C9 C6 N2 2.82(10) 16_556 . ?
N1 C6 N2 2.82(10) 16_556 . ?
C7 C6 N2 117.8 . . ?
C7 C6 N2 110.9 21 . ?
C15 C6 N2 52.3 21 . ?
N2 C6 N2 52.3 21 . ?
C15 C6 N2 0.0(3) . . ?
C7 C7 C8 87.2 21 12 ?
C7 C7 C8 87.2 21 21 ?
C8 C7 C8 125.02(12) 12 21 ?
C7 C7 C8 77.5 21 16_556 ?
C8 C7 C8 9.7 12 16_556 ?
C8 C7 C8 123.55(12) 21 16_556 ?
C7 C7 C8 77.5 21 . ?
C8 C7 C8 123.55(12) 12 . ?
C8 C7 C8 9.7 21 . ?
C8 C7 C8 120.23(13) 16_556 . ?
C7 C7 C6 82.8 21 . ?
C8 C7 C6 4.4 12 . ?
C8 C7 C6 123.8 21 . ?
C8 C7 C6 5.4 16_556 . ?
C8 C7 C6 121.5 . . ?
C7 C7 C6 82.8 21 16_556 ?
C8 C7 C6 123.8 12 16_556 ?
C8 C7 C6 4.4 21 16_556 ?
C8 C7 C6 121.5 16_556 16_556 ?
C8 C7 C6 5.4 . 16_556 ?
C6 C7 C6 122.18(12) . 16_556 ?
C6 C8 C8 42.6(13) 16_556 21 ?
C6 C8 C7 134.6(16) 16_556 21 ?
C8 C8 C7 92.8 21 21 ?
C6 C8 C7 119.4(16) 16_556 . ?
C8 C8 C7 77.5 21 . ?
C7 C8 C7 15.3 21 . ?
C6 C8 N1 84.05(5) 16_556 . ?
C8 C8 N1 113.3 21 . ?
C7 C8 N1 115.6 21 . ?
C7 C8 N1 121.8 . . ?
C6 C8 C9 84.05(5) 16_556 . ?
C8 C8 C9 113.3 21 . ?
C7 C8 C9 115.6 21 . ?
C7 C8 C9 121.8 . . ?
N1 C8 C9 0.0(4) . . ?
C6 C8 C15 81.69(6) 16_556 16_556 ?
C8 C8 C15 111.0 21 16_556 ?
C7 C8 C15 117.0(2) 21 16_556 ?
C7 C8 C15 122.6(2) . 16_556 ?
N1 C8 C15 2.42(9) . 16_556 ?
C9 C8 C15 2.42(9) . 16_556 ?
C6 C8 N2 81.69(6) 16_556 16_556 ?
C8 C8 N2 111.0 21 16_556 ?
C7 C8 N2 117.0(2) 21 16_556 ?
C7 C8 N2 122.6(2) . 16_556 ?
N1 C8 N2 2.42(9) . 16_556 ?
C9 C8 N2 2.42(9) . 16_556 ?
C15 C8 N2 0.0(4) 16_556 16_556 ?
C6 C8 N1 41.3(12) 16_556 21 ?
C8 C8 N1 58.5 21 21 ?
C7 C8 N1 116.4 21 21 ?
C7 C8 N1 107.3 . 21 ?
N1 C8 N1 54.8 . 21 ?
C9 C8 N1 54.8 . 21 ?
C15 C8 N1 52.5 16_556 21 ?
N2 C8 N1 52.5 16_556 21 ?
C6 C8 C9 41.3(12) 16_556 21 ?
C8 C8 C9 58.5 21 21 ?
C7 C8 C9 116.4 21 21 ?
C7 C8 C9 107.3 . 21 ?
N1 C8 C9 54.8 . 21 ?
C9 C8 C9 54.8 . 21 ?
C15 C8 C9 52.5 16_556 21 ?
N2 C8 C9 52.5 16_556 21 ?
N1 C8 C9 0.0(2) 21 21 ?
C6 C8 C5 72.3(17) 16_556 16_556 ?
C8 C8 C5 85.8 21 16_556 ?
C7 C8 C5 121.67(11) 21 16_556 ?
C7 C8 C5 119.58(11) . 16_556 ?
N1 C8 C5 118.18(11) . 16_556 ?
C9 C8 C5 118.18(11) . 16_556 ?
C15 C8 C5 117.7(3) 16_556 16_556 ?
N2 C8 C5 117.7(3) 16_556 16_556 ?
N1 C8 C5 111.91(8) 21 16_556 ?
C9 C8 C5 111.91(8) 21 16_556 ?
C6 C8 C15 42.4(10) 16_556 12 ?
C8 C8 C15 61.1 21 12 ?
C7 C8 C15 117.8(2) 21 12 ?
C7 C8 C15 109.1(2) . 12 ?
N1 C8 C15 52.2 . 12 ?
C9 C8 C15 52.2 . 12 ?
C15 C8 C15 49.9 16_556 12 ?
N2 C8 C15 49.9 16_556 12 ?
N1 C8 C15 2.70(7) 21 12 ?
C9 C8 C15 2.70(7) 21 12 ?
C5 C8 C15 112.1(3) 16_556 12 ?
C15 N1 N2 0(3) 16_556 16_556 ?
C15 N1 C15 76.09(6) 16_556 12 ?
N2 N1 C15 76.09(6) 16_556 12 ?
C15 N1 N2 76.09(6) 16_556 12 ?
N2 N1 N2 76.09(6) 16_556 12 ?
C15 N1 N2 0.0(3) 12 12 ?
C15 N1 C9 80.88(12) 16_556 21 ?
N2 N1 C9 80.88(12) 16_556 21 ?
C15 N1 C9 4.79(6) 12 21 ?
N2 N1 C9 4.79(6) 12 21 ?
C15 N1 N1 80.88(12) 16_556 21 ?
N2 N1 N1 80.88(12) 16_556 21 ?
C15 N1 N1 4.79(6) 12 21 ?
N2 N1 N1 4.79(6) 12 21 ?
C9 N1 N1 0.0(2) 21 21 ?
C15 N1 C6 139.5(11) 16_556 16_556 ?
N2 N1 C6 139.5(11) 16_556 16_556 ?
C15 N1 C6 65.9 12 16_556 ?
N2 N1 C6 65.9 12 16_556 ?
C9 N1 C6 61.2 21 16_556 ?
N1 N1 C6 61.2 21 16_556 ?
C15 N1 C8 145.9(9) 16_556 . ?
N2 N1 C8 145.9(9) 16_556 . ?
C15 N1 C8 71.4 12 . ?
N2 N1 C8 71.4 12 . ?
C9 N1 C8 66.7 21 . ?
N1 N1 C8 66.7 21 . ?
C6 N1 C8 6.48(14) 16_556 . ?
C15 N1 C10 75(3) 16_556 . ?
N2 N1 C10 75(3) 16_556 . ?
C15 N1 C10 99.7(2) 12 . ?
N2 N1 C10 99.7(2) 12 . ?
C9 N1 C10 101.1 21 . ?
N1 N1 C10 101.1 21 . ?
C6 N1 C10 123.5(2) 16_556 . ?
C8 N1 C10 120.3 . . ?
C15 N1 C8 138.1(7) 16_556 21 ?
N2 N1 C8 138.1(7) 16_556 21 ?
C15 N1 C8 63.3 12 21 ?
N2 N1 C8 63.3 12 21 ?
C9 N1 C8 58.5 21 21 ?
N1 N1 C8 58.5 21 21 ?
C6 N1 C8 4.3(2) 16_556 21 ?
C8 N1 C8 8.1 . 21 ?
C10 N1 C8 119.9 . 21 ?
C15 N1 C14 47(3) 16_556 16_556 ?
N2 N1 C14 47(3) 16_556 16_556 ?
C15 N1 C14 96.5(2) 12 16_556 ?
N2 N1 C14 96.5(2) 12 16_556 ?
C9 N1 C14 100.0 21 16_556 ?
N1 N1 C14 100.0 21 16_556 ?
C6 N1 C14 123.0(4) 16_556 16_556 ?
C8 N1 C14 127.09(13) . 16_556 ?
C10 N1 C14 112.37(13) . 16_556 ?
C8 N1 C14 125.95(13) 21 16_556 ?
C15 C9 N2 0(3) 16_556 16_556 ?
C15 C9 C15 76.09(6) 16_556 12 ?
N2 C9 C15 76.09(6) 16_556 12 ?
C15 C9 N2 76.09(6) 16_556 12 ?
N2 C9 N2 76.09(6) 16_556 12 ?
C15 C9 N2 0.0(3) 12 12 ?
C15 C9 C9 80.88(12) 16_556 21 ?
N2 C9 C9 80.88(12) 16_556 21 ?
C15 C9 C9 4.79(6) 12 21 ?
N2 C9 C9 4.79(6) 12 21 ?
C15 C9 N1 80.88(12) 16_556 21 ?
N2 C9 N1 80.88(12) 16_556 21 ?
C15 C9 N1 4.79(6) 12 21 ?
N2 C9 N1 4.79(6) 12 21 ?
C9 C9 N1 0.0(2) 21 21 ?
C15 C9 C6 139.5(11) 16_556 16_556 ?
N2 C9 C6 139.5(11) 16_556 16_556 ?
C15 C9 C6 65.9 12 16_556 ?
N2 C9 C6 65.9 12 16_556 ?
C9 C9 C6 61.2 21 16_556 ?
N1 C9 C6 61.2 21 16_556 ?
C15 C9 C8 145.9(9) 16_556 . ?
N2 C9 C8 145.9(9) 16_556 . ?
C15 C9 C8 71.4 12 . ?
N2 C9 C8 71.4 12 . ?
C9 C9 C8 66.7 21 . ?
N1 C9 C8 66.7 21 . ?
C6 C9 C8 6.48(14) 16_556 . ?
C15 C9 C10 75(3) 16_556 . ?
N2 C9 C10 75(3) 16_556 . ?
C15 C9 C10 99.7(2) 12 . ?
N2 C9 C10 99.7(2) 12 . ?
C9 C9 C10 101.1 21 . ?
N1 C9 C10 101.1 21 . ?
C6 C9 C10 123.5(2) 16_556 . ?
C8 C9 C10 120.3 . . ?
C15 C9 C8 138.1(7) 16_556 21 ?
N2 C9 C8 138.1(7) 16_556 21 ?
C15 C9 C8 63.3 12 21 ?
N2 C9 C8 63.3 12 21 ?
C9 C9 C8 58.5 21 21 ?
N1 C9 C8 58.5 21 21 ?
C6 C9 C8 4.3(2) 16_556 21 ?
C8 C9 C8 8.1 . 21 ?
C10 C9 C8 119.9 . 21 ?
C15 C9 C14 47(3) 16_556 16_556 ?
N2 C9 C14 47(3) 16_556 16_556 ?
C15 C9 C14 96.5(2) 12 16_556 ?
N2 C9 C14 96.5(2) 12 16_556 ?
C9 C9 C14 100.0 21 16_556 ?
N1 C9 C14 100.0 21 16_556 ?
C6 C9 C14 123.0(4) 16_556 16_556 ?
C8 C9 C14 127.09(13) . 16_556 ?
C10 C9 C14 112.37(13) . 16_556 ?
C8 C9 C14 125.95(13) 21 16_556 ?
C15 C10 N2 0.00(12) . . ?
C15 C10 C15 122.57(12) . 16_556 ?
N2 C10 C15 122.57(12) . 16_556 ?
C15 C10 N2 122.57(12) . 16_556 ?
N2 C10 N2 122.57(12) . 16_556 ?
C15 C10 N2 0.00(12) 16_556 16_556 ?
C15 C10 C11 118.7 . . ?
N2 C10 C11 118.7 . . ?
C15 C10 C11 118.69(12) 16_556 . ?
N2 C10 C11 118.69(12) 16_556 . ?
C15 C10 C9 4.31(11) . 16_556 ?
N2 C10 C9 4.31(11) . 16_556 ?
C15 C10 C9 119.0 16_556 16_556 ?
N2 C10 C9 119.0 16_556 16_556 ?
C11 C10 C9 122.31(13) . 16_556 ?
C15 C10 N1 4.31(11) . 16_556 ?
N2 C10 N1 4.31(11) . 16_556 ?
C15 C10 N1 119.0 16_556 16_556 ?
N2 C10 N1 119.0 16_556 16_556 ?
C11 C10 N1 122.31(13) . 16_556 ?
C9 C10 N1 0.0(3) 16_556 16_556 ?
C15 C10 N1 119.0 . . ?
N2 C10 N1 119.0 . . ?
C15 C10 N1 4.31(10) 16_556 . ?
N2 C10 N1 4.31(10) 16_556 . ?
C11 C10 N1 122.3 . . ?
C9 C10 N1 115.33(13) 16_556 . ?
N1 C10 N1 115.33(13) 16_556 . ?
C15 C10 C9 119.0 . . ?
N2 C10 C9 119.0 . . ?
C15 C10 C9 4.31(10) 16_556 . ?
N2 C10 C9 4.31(10) 16_556 . ?
C11 C10 C9 122.3 . . ?
C9 C10 C9 115.33(13) 16_556 . ?
N1 C10 C9 115.33(13) 16_556 . ?
N1 C10 C9 0.00(13) . . ?
C15 C10 C10 77.9 . 21 ?
N2 C10 C10 77.9 . 21 ?
C15 C10 C10 77.9 16_556 21 ?
N2 C10 C10 77.9 16_556 21 ?
C11 C10 C10 113.3 . 21 ?
C9 C10 C10 78.9 16_556 21 ?
N1 C10 C10 78.9 16_556 21 ?
N1 C10 C10 78.9 . 21 ?
C9 C10 C10 78.9 . 21 ?
C12 C11 C12 117.08(13) . 16_556 ?
C12 C11 C11 59.5 . 19 ?
C12 C11 C11 59.46(13) 16_556 19 ?
C12 C11 C10 121.2 . . ?
C12 C11 C10 121.24(13) 16_556 . ?
C11 C11 C10 173.3 19 . ?
C11 C12 C11 61.07(17) 19 . ?
C11 C12 C13 121.1(3) 19 19 ?
C11 C12 C13 168.65(6) . 19 ?
C11 C12 C13 168.7 19 . ?
C11 C12 C13 121.1 . . ?
C13 C12 C13 54.36(17) 19 . ?
C13 C13 C14 173.0 19 . ?
C13 C13 C12 62.8 19 . ?
C14 C13 C12 119.5 . . ?
C13 C14 C15 120.8 . . ?
C13 C14 N2 120.8 . . ?
C15 C14 N2 0.0(3) . . ?
C13 C14 C9 123.16(13) . 16_556 ?
C15 C14 C9 3.24(11) . 16_556 ?
N2 C14 C9 3.24(11) . 16_556 ?
C13 C14 N1 123.16(13) . 16_556 ?
C15 C14 N1 3.24(11) . 16_556 ?
N2 C14 N1 3.24(11) . 16_556 ?
C9 C14 N1 0.0(3) 16_556 16_556 ?
C13 C14 C14 113.3 . 21 ?
C15 C14 C14 78.7 . 21 ?
N2 C14 C14 78.7 . 21 ?
C9 C14 C14 80.0 16_556 21 ?
N1 C14 C14 80.0 16_556 21 ?
C9 N2 N1 0(3) 16_556 16_556 ?
C9 N2 C15 99.12(13) 16_556 21 ?
N1 N2 C15 99.12(13) 16_556 21 ?
C9 N2 N2 99.12(13) 16_556 21 ?
N1 N2 N2 99.12(13) 16_556 21 ?
C15 N2 N2 0.0(4) 21 21 ?
C9 N2 C9 94.33(18) 16_556 12 ?
N1 N2 C9 94.33(18) 16_556 12 ?
C15 N2 C9 4.79(7) 21 12 ?
N2 N2 C9 4.79(7) 21 12 ?
C9 N2 N1 94.33(18) 16_556 12 ?
N1 N2 N1 94.33(18) 16_556 12 ?
C15 N2 N1 4.79(7) 21 12 ?
N2 N2 N1 4.79(7) 21 12 ?
C9 N2 N1 0.0(3) 12 12 ?
C9 N2 C10 101(3) 16_556 . ?
N1 N2 C10 101(3) 16_556 . ?
C15 N2 C10 102.1 21 . ?
N2 N2 C10 102.1 21 . ?
C9 N2 C10 103.1(2) 12 . ?
N1 N2 C10 103.1(2) 12 . ?
C9 N2 C14 130(3) 16_556 . ?
N1 N2 C14 130(3) 16_556 . ?
C15 N2 C14 101.3 21 . ?
N2 N2 C14 101.3 21 . ?
C9 N2 C14 104.6(2) 12 . ?
N1 N2 C14 104.6(2) 12 . ?
C10 N2 C14 118.5 . . ?
C9 N2 C6 37.7(10) 16_556 . ?
N1 N2 C6 37.7(10) 16_556 . ?
C15 N2 C6 63.8 21 . ?
N2 N2 C6 63.8 21 . ?
C9 N2 C6 59.2 12 . ?
N1 N2 C6 59.2 12 . ?
C10 N2 C6 119.2 . . ?
C14 N2 C6 122.2 . . ?
C9 N2 C8 31.7(8) 16_556 16_556 ?
N1 N2 C8 31.7(8) 16_556 16_556 ?
C15 N2 C8 69.0 21 16_556 ?
N2 N2 C8 69.0 21 16_556 ?
C9 N2 C8 64.3 12 16_556 ?
N1 N2 C8 64.3 12 16_556 ?
C10 N2 C8 115.8(2) . 16_556 ?
C14 N2 C8 125.6(2) . 16_556 ?
C6 N2 C8 6.06(13) . 16_556 ?
C9 N2 C8 39.2(6) 16_556 12 ?
N1 N2 C8 39.2(6) 16_556 12 ?
C15 N2 C8 61.1 21 12 ?
N2 N2 C8 61.1 21 12 ?
C9 N2 C8 56.4 12 12 ?
N1 N2 C8 56.4 12 12 ?
C10 N2 C8 116.0(2) . 12 ?
C14 N2 C8 125.1(2) . 12 ?
C6 N2 C8 4.13(17) . 12 ?
C8 N2 C8 7.8 16_556 12 ?
C9 C15 N1 0(3) 16_556 16_556 ?
C9 C15 C15 99.12(13) 16_556 21 ?
N1 C15 C15 99.12(13) 16_556 21 ?
C9 C15 N2 99.12(13) 16_556 21 ?
N1 C15 N2 99.12(13) 16_556 21 ?
C15 C15 N2 0.0(4) 21 21 ?
C9 C15 C9 94.33(18) 16_556 12 ?
N1 C15 C9 94.33(18) 16_556 12 ?
C15 C15 C9 4.79(7) 21 12 ?
N2 C15 C9 4.79(7) 21 12 ?
C9 C15 N1 94.33(18) 16_556 12 ?
N1 C15 N1 94.33(18) 16_556 12 ?
C15 C15 N1 4.79(7) 21 12 ?
N2 C15 N1 4.79(7) 21 12 ?
C9 C15 N1 0.0(3) 12 12 ?
C9 C15 C10 101(3) 16_556 . ?
N1 C15 C10 101(3) 16_556 . ?
C15 C15 C10 102.1 21 . ?
N2 C15 C10 102.1 21 . ?
C9 C15 C10 103.1(2) 12 . ?
N1 C15 C10 103.1(2) 12 . ?
C9 C15 C14 130(3) 16_556 . ?
N1 C15 C14 130(3) 16_556 . ?
C15 C15 C14 101.3 21 . ?
N2 C15 C14 101.3 21 . ?
C9 C15 C14 104.6(2) 12 . ?
N1 C15 C14 104.6(2) 12 . ?
C10 C15 C14 118.5 . . ?
C9 C15 C6 37.7(10) 16_556 . ?
N1 C15 C6 37.7(10) 16_556 . ?
C15 C15 C6 63.8 21 . ?
N2 C15 C6 63.8 21 . ?
C9 C15 C6 59.2 12 . ?
N1 C15 C6 59.2 12 . ?
C10 C15 C6 119.2 . . ?
C14 C15 C6 122.2 . . ?
C9 C15 C8 31.7(8) 16_556 16_556 ?
N1 C15 C8 31.7(8) 16_556 16_556 ?
C15 C15 C8 69.0 21 16_556 ?
N2 C15 C8 69.0 21 16_556 ?
C9 C15 C8 64.3 12 16_556 ?
N1 C15 C8 64.3 12 16_556 ?
C10 C15 C8 115.8(2) . 16_556 ?
C14 C15 C8 125.6(2) . 16_556 ?
C6 C15 C8 6.06(13) . 16_556 ?
C9 C15 C8 39.2(6) 16_556 12 ?
N1 C15 C8 39.2(6) 16_556 12 ?
C15 C15 C8 61.1 21 12 ?
N2 C15 C8 61.1 21 12 ?
C9 C15 C8 56.4 12 12 ?
N1 C15 C8 56.4 12 12 ?
C10 C15 C8 116.0(2) . 12 ?
C14 C15 C8 125.1(2) . 12 ?
C6 C15 C8 4.13(17) . 12 ?
C8 C15 C8 7.8 16_556 12 ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.076


# SQUEEZE RESULTS (APPEND TO CIF)
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
1 -0.038 -0.026 0.003 3832.8 945.0
_platon_squeeze_details          
; ?
;

