# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FJU-66a
_database_code_depnum_ccdc_archive 'CCDC 1475870'
_audit_update_record             
;
2016-04-22 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2016-04-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H24 Cu3 N9 O6'
_chemical_formula_sum            'C36 H24 Cu3 N9 O6'
_chemical_formula_weight         869.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cu1'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.4696(5)
_cell_length_b                   17.4696(5)
_cell_length_c                   33.7023(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10285.5(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3272
_cell_measurement_temperature    100(10)
_cell_measurement_theta_max      71.8300
_cell_measurement_theta_min      4.4000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.1166
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            15360
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.843
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.330
_diffrn_reflns_theta_min         4.438
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -96.00   -2.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  125.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
  2 omega  -35.00   74.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.0749  -77.0000   30.0000 109

#__ type_ start__ end____ width___ exp.time_
  3 omega   30.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000  -60.0000 61

#__ type_ start__ end____ width___ exp.time_
  4 omega   33.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   60.0000 66

#__ type_ start__ end____ width___ exp.time_
  5 omega   30.00   91.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -120.0000 61

#__ type_ start__ end____ width___ exp.time_
  6 omega   94.00  178.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   99.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  120.0000 66

#__ type_ start__ end____ width___ exp.time_
  8 omega -117.00  -87.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.0749  -77.0000  120.0000 30
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0413737000
_diffrn_orient_matrix_UB_12      0.0695432000
_diffrn_orient_matrix_UB_13      0.0181567000
_diffrn_orient_matrix_UB_21      0.0543545000
_diffrn_orient_matrix_UB_22      0.0543274000
_diffrn_orient_matrix_UB_23      -0.0224229000
_diffrn_orient_matrix_UB_31      -0.0556606000
_diffrn_orient_matrix_UB_32      0.0013312000
_diffrn_orient_matrix_UB_33      -0.0354530000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.719
_reflns_Friedel_fraction_full    0.780
_reflns_Friedel_fraction_max     0.719
_reflns_number_gt                4818
_reflns_number_total             8840
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XH (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 1536 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8840
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1395
_refine_ls_R_factor_gt           0.0813
_refine_ls_restrained_S_all      1.127
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1221P)²+16.0714P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2131
_refine_ls_wR_factor_ref         0.3106
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C12(H12), C32(H32), C10(H10), C34(H34), C13(H13)
2.b Idealised Me refined as rotating group:
 C22(H22a,H22b,H22c), C5(H5a,H5b,H5c), C23(H23a,H23b,H23c), C27(H27a,H27b,
 H27c), C1(H1a,H1b,H1c), C36(H36a,H36b,H36c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.83821(19) 0.62767(14) 0.43313(6) 0.0950(10) Uani 1 1 d . . . . .
Cu2 Cu 0.91472(17) 0.48698(15) 0.38524(5) 0.0717(7) Uani 1 1 d . . . . .
Cu3 Cu 0.9150(2) 0.48485(16) 0.47915(6) 0.0855(9) Uani 1 1 d . . . . .
N6 N 0.8397(12) 0.6289(10) 0.3776(3) 0.098(6) Uani 1 1 d . . . . .
N1 N 0.8336(12) 0.6217(9) 0.4882(3) 0.091(6) Uani 1 1 d . . . . .
N8 N 0.7084(12) 0.8303(11) 0.0896(4) 0.092(5) Uani 1 1 d . . . . .
N5 N 0.8724(9) 0.5670(9) 0.3585(3) 0.073(4) Uani 1 1 d . . . . .
N2 N 0.8673(12) 0.5583(9) 0.5069(3) 0.089(5) Uani 1 1 d . . . . .
N9 N 0.9797(9) 0.2012(7) 0.4320(5) 0.079(4) Uani 1 1 d . . . . .
N4 N 0.9454(11) 0.4033(9) 0.4105(4) 0.084(5) Uani 1 1 d . . . . .
O35 O 0.9283(12) 0.7254(13) 0.2689(4) 0.132(7) Uani 1 1 d . . . . .
C26 C 0.9628(13) 0.3277(10) 0.4646(4) 0.075(5) Uani 1 1 d . . . . .
O26 O 1.1094(10) 0.2140(7) 0.4365(9) 0.152(9) Uani 1 1 d . . . . .
C4 C 0.8620(12) 0.5819(13) 0.3198(4) 0.080(5) Uani 1 1 d . . . . .
C21 C 0.7008(16) 0.8321(14) 0.0148(5) 0.097(7) Uani 1 1 d . . . . .
O36 O 0.8320(12) 0.8585(14) 0.0777(4) 0.153(9) Uani 1 1 d . . . . .
C33 C 0.9963(11) 0.0401(8) 0.4334(7) 0.083(5) Uani 1 1 d . . . . .
N7 N 0.8035(13) 0.6810(13) 0.2764(4) 0.107(7) Uani 1 1 d . . . . .
O54 O 0.8510(9) 0.1866(7) 0.4231(9) 0.158(10) Uani 1 1 d . . . . .
C2 C 0.8112(17) 0.6768(13) 0.3520(4) 0.117(10) Uani 1 1 d . . . . .
O37 O 0.5831(11) 0.8029(14) 0.1019(5) 0.139(8) Uani 1 1 d . . . . .
C16 C 0.8051(13) 0.7997(14) 0.1393(5) 0.091(6) Uani 1 1 d . . . . .
C18 C 0.7857(17) 0.8313(18) 0.1005(6) 0.116(9) Uani 1 1 d . . . . .
C25 C 0.9699(10) 0.2811(8) 0.4319(6) 0.077(4) Uani 1 1 d . . . . .
C30 C 1.0615(12) 0.0854(8) 0.4333(9) 0.101(7) Uani 1 1 d . . . . .
C6 C 0.8623(16) 0.7183(16) 0.2560(6) 0.109(8) Uani 1 1 d . . . . .
C3 C 0.8264(14) 0.6482(15) 0.3136(4) 0.101(8) Uani 1 1 d . . . . .
C22 C 0.7470(18) 0.7648(15) 0.0024(6) 0.116(9) Uani 1 1 d . . . . .
H22A H 0.7187 0.7187 0.0074 0.173 Uiso 1 1 calc GR . . . .
H22B H 0.7940 0.7638 0.0172 0.173 Uiso 1 1 calc GR . . . .
H22C H 0.7583 0.7685 -0.0254 0.173 Uiso 1 1 calc GR . . . .
C17 C 0.8783(16) 0.8046(19) 0.1531(7) 0.133(11) Uani 1 1 d . . . . .
H17 H 0.9159 0.8268 0.1374 0.160 Uiso 1 1 calc R . . . .
C31 C 0.9218(12) 0.0717(9) 0.4324(9) 0.099(6) Uani 1 1 d . . . . .
C29 C 1.0555(12) 0.1735(9) 0.4339(8) 0.094(5) Uani 1 1 d . . . . .
C24 C 0.9578(12) 0.3288(10) 0.3979(5) 0.071(5) Uani 1 1 d . . . . .
C12 C 0.637(2) 0.699(3) 0.2116(8) 0.180(19) Uani 1 1 d . . . . .
H12 H 0.6003 0.6733 0.2269 0.216 Uiso 1 1 calc R . . . .
C11 C 0.7681(12) 0.7393(13) 0.2022(4) 0.084(6) Uani 1 1 d . . . . .
C35 C 0.8550(17) 0.5711(13) 0.5463(4) 0.103(8) Uani 1 1 d . . . . .
C5 C 0.8943(17) 0.5275(13) 0.2891(5) 0.108(8) Uani 1 1 d . . . . .
H5A H 0.9473 0.5391 0.2846 0.162 Uiso 1 1 calc GR . . . .
H5B H 0.8664 0.5330 0.2647 0.162 Uiso 1 1 calc GR . . . .
H5C H 0.8896 0.4758 0.2985 0.162 Uiso 1 1 calc GR . . . .
C9 C 0.8432(13) 0.7469(14) 0.2151(4) 0.092(6) Uani 1 1 d . . . . .
O38 O 0.6855(14) 0.6346(19) 0.2831(6) 0.220(16) Uani 1 1 d . . . . .
C28 C 0.9132(11) 0.1561(9) 0.4283(9) 0.101(7) Uani 1 1 d . . . . .
C15 C 0.7475(12) 0.7695(13) 0.1641(4) 0.086(6) Uani 1 1 d . . . . .
C32 C 0.8586(13) 0.0263(10) 0.4300(12) 0.140(12) Uani 1 1 d . . . . .
H32 H 0.8107 0.0479 0.4256 0.168 Uiso 1 1 calc R . . . .
C8 C 0.7111(15) 0.704(2) 0.2241(6) 0.123(11) Uani 1 1 d . . . . .
C23 C 0.9607(17) 0.3044(13) 0.3548(5) 0.105(8) Uani 1 1 d . . . . .
H23A H 0.9163 0.2742 0.3486 0.157 Uiso 1 1 calc GR . . . .
H23B H 1.0060 0.2747 0.3502 0.157 Uiso 1 1 calc GR . . . .
H23C H 0.9615 0.3490 0.3381 0.157 Uiso 1 1 calc GR . . . .
C10 C 0.8975(16) 0.777(2) 0.1907(7) 0.133(11) Uani 1 1 d . . . . .
H10 H 0.9481 0.7787 0.1991 0.160 Uiso 1 1 calc R . . . .
C7 C 0.7304(16) 0.669(2) 0.2627(6) 0.138(12) Uani 1 1 d . . . . .
C20 C 0.6867(14) 0.8612(12) 0.0513(4) 0.084(6) Uani 1 1 d . . . . .
C27 C 0.9712(19) 0.3089(15) 0.5073(6) 0.117(9) Uani 1 1 d . . . . .
H27A H 0.9627 0.2551 0.5112 0.176 Uiso 1 1 calc GR . . . .
H27B H 0.9345 0.3375 0.5224 0.176 Uiso 1 1 calc GR . . . .
H27C H 1.0220 0.3219 0.5160 0.176 Uiso 1 1 calc GR . . . .
C14 C 0.6729(14) 0.7661(16) 0.1507(5) 0.107(8) Uani 1 1 d . . . . .
C34 C 1.1336(12) 0.0549(9) 0.4343(12) 0.141(12) Uani 1 1 d . . . . .
H34 H 1.1763 0.0860 0.4378 0.169 Uiso 1 1 calc R . . . .
C19 C 0.6503(15) 0.8021(16) 0.1126(6) 0.105(8) Uani 1 1 d . . . . .
C13 C 0.6160(19) 0.733(2) 0.1740(8) 0.177(18) Uani 1 1 d . . . . .
H13 H 0.5653 0.7334 0.1656 0.213 Uiso 1 1 calc R . . . .
C1 C 0.766(2) 0.7459(19) 0.3643(7) 0.19(2) Uani 1 1 d . . . . .
H1A H 0.7127 0.7352 0.3621 0.281 Uiso 1 1 calc GR . . . .
H1B H 0.7793 0.7882 0.3474 0.281 Uiso 1 1 calc GR . . . .
H1C H 0.7785 0.7586 0.3913 0.281 Uiso 1 1 calc GR . . . .
N3 N 0.9515(11) 0.4022(9) 0.4522(4) 0.080(5) Uani 1 1 d . . . . .
C36 C 0.885(2) 0.5150(17) 0.5767(5) 0.144(13) Uani 1 1 d . . . . .
H36A H 0.8463 0.4772 0.5821 0.217 Uiso 1 1 calc GR . . . .
H36B H 0.8973 0.5418 0.6007 0.217 Uiso 1 1 calc GR . . . .
H36C H 0.9299 0.4903 0.5666 0.217 Uiso 1 1 calc GR . . . .


_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 N6 1.872(12) . ?
Cu1 N1 1.861(12) . ?
Cu2 Cu2 3.014(6) 3_765 ?
Cu2 N5 1.820(15) . ?
Cu2 N4 1.775(16) . ?
Cu3 Cu3 3.017(8) 3_765 ?
Cu3 N2 1.793(15) . ?
Cu3 N3 1.821(15) . ?
N6 N5 1.38(2) . ?
N6 C2 1.30(2) . ?
N1 N2 1.41(2) . ?
N1 C21 1.35(2) 7_665 ?
N8 C18 1.40(3) . ?
N8 C20 1.450(17) . ?
N8 C19 1.37(3) . ?
N5 C4 1.345(16) . ?
N2 C35 1.362(17) . ?
N9 C25 1.407(18) . ?
N9 C29 1.41(2) . ?
N9 C28 1.41(3) . ?
N4 C24 1.39(2) . ?
N4 N3 1.411(14) . ?
O35 C6 1.24(3) . ?
C26 C25 1.38(2) . ?
C26 C27 1.48(2) . ?
C26 N3 1.38(2) . ?
O26 C29 1.18(2) . ?
C4 C3 1.33(3) . ?
C4 C5 1.51(3) . ?
C21 N1 1.35(2) 7_664 ?
C21 C22 1.49(3) . ?
C21 C20 1.35(3) . ?
O36 C18 1.21(3) . ?
C33 C33 1.41(3) 3_755 ?
C33 C30 1.39(3) . ?
C33 C31 1.41(2) . ?
N7 C6 1.40(3) . ?
N7 C3 1.437(17) . ?
N7 C7 1.37(3) . ?
O54 C28 1.22(2) . ?
C2 C3 1.41(2) . ?
C2 C1 1.50(3) . ?
O37 C19 1.23(3) . ?
C16 C18 1.46(2) . ?
C16 C17 1.36(3) . ?
C16 C15 1.41(3) . ?
C25 C24 1.43(2) . ?
C30 C29 1.542(19) . ?
C30 C34 1.37(3) . ?
C6 C9 1.50(2) . ?
C17 C10 1.40(3) . ?
C31 C28 1.49(2) . ?
C31 C32 1.36(3) . ?
C24 C23 1.52(2) . ?
C12 C8 1.37(4) . ?
C12 C13 1.45(3) . ?
C11 C9 1.39(3) . ?
C11 C15 1.434(16) . ?
C11 C8 1.39(3) . ?
C35 C20 1.40(3) 7_665 ?
C35 C36 1.51(3) . ?
C9 C10 1.36(3) . ?
O38 C7 1.21(3) . ?
C15 C14 1.38(3) . ?
C32 C34 1.43(2) 3_755 ?
C8 C7 1.47(2) . ?
C20 C35 1.40(3) 7_664 ?
C14 C19 1.48(2) . ?
C14 C13 1.39(4) . ?
C34 C32 1.43(2) 3_755 ?

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 N6 177.0(8) . . ?
N5 Cu2 Cu2 106.6(5) . 3_765 ?
N4 Cu2 Cu2 80.0(6) . 3_765 ?
N4 Cu2 N5 173.2(9) . . ?
N2 Cu3 Cu3 109.4(7) . 3_765 ?
N2 Cu3 N3 172.0(9) . . ?
N3 Cu3 Cu3 78.1(6) . 3_765 ?
N5 N6 Cu1 117.5(10) . . ?
C2 N6 Cu1 131.6(13) . . ?
C2 N6 N5 110.7(13) . . ?
N2 N1 Cu1 118.3(9) . . ?
C21 N1 Cu1 130.5(14) 7_665 . ?
C21 N1 N2 111.1(13) 7_665 . ?
C18 N8 C20 118.7(19) . . ?
C19 N8 C18 124.8(15) . . ?
C19 N8 C20 116(2) . . ?
N6 N5 Cu2 122.7(9) . . ?
C4 N5 Cu2 133.2(13) . . ?
C4 N5 N6 104.1(15) . . ?
N1 N2 Cu3 121.6(9) . . ?
C35 N2 Cu3 134.4(14) . . ?
C35 N2 N1 104.0(15) . . ?
C25 N9 C29 117.1(15) . . ?
C25 N9 C28 116.9(14) . . ?
C28 N9 C29 125.9(13) . . ?
C24 N4 Cu2 132.4(11) . . ?
C24 N4 N3 106.3(16) . . ?
N3 N4 Cu2 120.8(13) . . ?
C25 C26 C27 129.6(17) . . ?
C25 C26 N3 109.2(14) . . ?
N3 C26 C27 121.1(16) . . ?
N5 C4 C5 119.4(17) . . ?
C3 C4 N5 112.5(16) . . ?
C3 C4 C5 127.9(13) . . ?
N1 C21 C22 121.9(16) 7_664 . ?
N1 C21 C20 107(2) 7_664 . ?
C20 C21 C22 130.7(18) . . ?
C33 C33 C31 118(2) 3_755 . ?
C30 C33 C33 119(2) . 3_755 ?
C30 C33 C31 122.2(14) . . ?
C6 N7 C3 114(2) . . ?
C7 N7 C6 125.9(16) . . ?
C7 N7 C3 120(2) . . ?
N6 C2 C3 107.9(16) . . ?
N6 C2 C1 122.4(16) . . ?
C3 C2 C1 129.6(16) . . ?
C17 C16 C18 120(2) . . ?
C17 C16 C15 119.2(16) . . ?
C15 C16 C18 120.5(19) . . ?
N8 C18 C16 117(2) . . ?
O36 C18 N8 118.8(18) . . ?
O36 C18 C16 124(2) . . ?
N9 C25 C24 126.6(18) . . ?
C26 C25 N9 126.6(17) . . ?
C26 C25 C24 106.5(12) . . ?
C33 C30 C29 120.9(16) . . ?
C34 C30 C33 122.3(14) . . ?
C34 C30 C29 116.8(18) . . ?
O35 C6 N7 124.0(18) . . ?
O35 C6 C9 120(2) . . ?
N7 C6 C9 116(2) . . ?
C4 C3 N7 127.8(17) . . ?
C4 C3 C2 104.7(12) . . ?
C2 C3 N7 127.3(19) . . ?
C16 C17 C10 121(2) . . ?
C33 C31 C28 118.8(18) . . ?
C32 C31 C33 121.3(15) . . ?
C32 C31 C28 119.3(17) . . ?
N9 C29 C30 113.9(17) . . ?
O26 C29 N9 123.0(14) . . ?
O26 C29 C30 123.1(17) . . ?
N4 C24 C25 108.9(14) . . ?
N4 C24 C23 124.2(15) . . ?
C25 C24 C23 126.9(17) . . ?
C8 C12 C13 119(3) . . ?
C9 C11 C15 118.9(17) . . ?
C8 C11 C9 123.6(15) . . ?
C8 C11 C15 117.5(17) . . ?
N2 C35 C20 109.7(16) . 7_665 ?
N2 C35 C36 120.0(19) . . ?
C20 C35 C36 130.3(15) 7_665 . ?
C11 C9 C6 117.8(19) . . ?
C10 C9 C6 122(2) . . ?
C10 C9 C11 120.4(16) . . ?
N9 C28 C31 117.5(16) . . ?
O54 C28 N9 120.2(15) . . ?
O54 C28 C31 122(2) . . ?
C16 C15 C11 119.3(17) . . ?
C14 C15 C16 119.6(14) . . ?
C14 C15 C11 121.0(16) . . ?
C31 C32 C34 120(2) . 3_755 ?
C12 C8 C11 123.1(18) . . ?
C12 C8 C7 118(2) . . ?
C11 C8 C7 119(2) . . ?
C9 C10 C17 121(2) . . ?
N7 C7 C8 117(2) . . ?
O38 C7 N7 119.2(18) . . ?
O38 C7 C8 124(3) . . ?
C21 C20 N8 128.5(19) . . ?
C21 C20 C35 107.7(14) . 7_664 ?
C35 C20 N8 123.8(16) 7_664 . ?
C15 C14 C19 121(2) . . ?
C15 C14 C13 120.4(17) . . ?
C13 C14 C19 118(2) . . ?
C30 C34 C32 118.1(18) . 3_755 ?
N8 C19 C14 116(2) . . ?
O37 C19 N8 122.7(18) . . ?
O37 C19 C14 121(2) . . ?
C14 C13 C12 119(3) . . ?
N4 N3 Cu3 117.3(13) . . ?
C26 N3 Cu3 130.3(11) . . ?
C26 N3 N4 109.0(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N6 N5 Cu2 -1(2) . . . . ?
Cu1 N6 N5 C4 177.1(15) . . . . ?
Cu1 N6 C2 C3 -177(2) . . . . ?
Cu1 N6 C2 C1 -1(5) . . . . ?
Cu1 N1 N2 Cu3 1(3) . . . . ?
Cu1 N1 N2 C35 179.5(17) . . . . ?
Cu2 Cu2 N5 N6 -99.7(16) 3_765 . . . ?
Cu2 Cu2 N5 C4 83(2) 3_765 . . . ?
Cu2 Cu2 N4 C24 -98(2) 3_765 . . . ?
Cu2 Cu2 N4 N3 91.1(18) 3_765 . . . ?
Cu2 N5 C4 C3 178.7(18) . . . . ?
Cu2 N5 C4 C5 -5(3) . . . . ?
Cu2 N4 C24 C25 -170.3(15) . . . . ?
Cu2 N4 C24 C23 12(4) . . . . ?
Cu2 N4 N3 Cu3 8(2) . . . . ?
Cu2 N4 N3 C26 169.3(14) . . . . ?
Cu3 Cu3 N2 N1 97.2(18) 3_765 . . . ?
Cu3 Cu3 N2 C35 -81(3) 3_765 . . . ?
Cu3 Cu3 N3 N4 -101.1(16) 3_765 . . . ?
Cu3 Cu3 N3 C26 102(2) 3_765 . . . ?
Cu3 N2 C35 C20 -179.9(19) . . . 7_665 ?
Cu3 N2 C35 C36 0(4) . . . . ?
N6 N5 C4 C3 1(3) . . . . ?
N6 N5 C4 C5 177(2) . . . . ?
N6 C2 C3 C4 2(4) . . . . ?
N6 C2 C3 N7 178(3) . . . . ?
N1 N2 C35 C20 2(3) . . . 7_665 ?
N1 N2 C35 C36 -179(3) . . . . ?
N1 C21 C20 N8 177(2) 7_664 . . . ?
N1 C21 C20 C35 -2(3) 7_664 . . 7_664 ?
N5 N6 C2 C3 -2(3) . . . . ?
N5 N6 C2 C1 175(3) . . . . ?
N5 C4 C3 N7 -178(2) . . . . ?
N5 C4 C3 C2 -2(3) . . . . ?
N9 C25 C24 N4 175.9(18) . . . . ?
N9 C25 C24 C23 -6(4) . . . . ?
O35 C6 C9 C11 -179(3) . . . . ?
O35 C6 C9 C10 4(4) . . . . ?
C26 C25 C24 N4 1(2) . . . . ?
C26 C25 C24 C23 179(2) . . . . ?
C21 N1 N2 Cu3 178.1(18) 7_665 . . . ?
C21 N1 N2 C35 -3(3) 7_665 . . . ?
C33 C33 C30 C29 -179.1(19) 3_755 . . . ?
C33 C33 C30 C34 -2(4) 3_755 . . . ?
C33 C33 C31 C28 -174(2) 3_755 . . . ?
C33 C33 C31 C32 -2(4) 3_755 . . . ?
C33 C30 C29 N9 -4(4) . . . . ?
C33 C30 C29 O26 175(3) . . . . ?
C33 C30 C34 C32 9(6) . . . 3_755 ?
C33 C31 C28 N9 -10(4) . . . . ?
C33 C31 C28 O54 172(3) . . . . ?
C33 C31 C32 C34 9(6) . . . 3_755 ?
N7 C6 C9 C11 5(4) . . . . ?
N7 C6 C9 C10 -173(3) . . . . ?
C2 N6 N5 Cu2 -178(2) . . . . ?
C2 N6 N5 C4 1(3) . . . . ?
C16 C17 C10 C9 -3(5) . . . . ?
C16 C15 C14 C19 -8(4) . . . . ?
C16 C15 C14 C13 177(3) . . . . ?
C18 N8 C20 C21 70(4) . . . . ?
C18 N8 C20 C35 -111(3) . . . 7_664 ?
C18 N8 C19 O37 179(3) . . . . ?
C18 N8 C19 C14 -4(4) . . . . ?
C18 C16 C17 C10 178(3) . . . . ?
C18 C16 C15 C11 -180(2) . . . . ?
C18 C16 C15 C14 4(4) . . . . ?
C25 N9 C29 O26 2(4) . . . . ?
C25 N9 C29 C30 -179(2) . . . . ?
C25 N9 C28 O54 4(4) . . . . ?
C25 N9 C28 C31 -174(2) . . . . ?
C25 C26 N3 Cu3 162.6(15) . . . . ?
C25 C26 N3 N4 4(3) . . . . ?
C30 C33 C31 C28 4(4) . . . . ?
C30 C33 C31 C32 176(3) . . . . ?
C6 N7 C3 C4 -81(4) . . . . ?
C6 N7 C3 C2 104(3) . . . . ?
C6 N7 C7 O38 178(3) . . . . ?
C6 N7 C7 C8 -4(5) . . . . ?
C6 C9 C10 C17 -179(3) . . . . ?
C3 N7 C6 O35 -2(4) . . . . ?
C3 N7 C6 C9 174(2) . . . . ?
C3 N7 C7 O38 3(5) . . . . ?
C3 N7 C7 C8 -179(3) . . . . ?
C22 C21 C20 N8 -6(5) . . . . ?
C22 C21 C20 C35 175(3) . . . 7_664 ?
C17 C16 C18 N8 -174(3) . . . . ?
C17 C16 C18 O36 5(5) . . . . ?
C17 C16 C15 C11 -5(4) . . . . ?
C17 C16 C15 C14 178(3) . . . . ?
C31 C33 C30 C29 3(4) . . . . ?
C31 C33 C30 C34 180(3) . . . . ?
C29 N9 C25 C26 -88(3) . . . . ?
C29 N9 C25 C24 98(3) . . . . ?
C29 N9 C28 O54 -173(3) . . . . ?
C29 N9 C28 C31 9(4) . . . . ?
C29 C30 C34 C32 -174(3) . . . 3_755 ?
C24 N4 N3 Cu3 -164.9(14) . . . . ?
C24 N4 N3 C26 -3(3) . . . . ?
C12 C8 C7 N7 -174(3) . . . . ?
C12 C8 C7 O38 3(6) . . . . ?
C11 C9 C10 C17 4(5) . . . . ?
C11 C15 C14 C19 176(2) . . . . ?
C11 C15 C14 C13 0(4) . . . . ?
C11 C8 C7 N7 6(5) . . . . ?
C11 C8 C7 O38 -177(4) . . . . ?
C5 C4 C3 N7 6(5) . . . . ?
C5 C4 C3 C2 -178(3) . . . . ?
C9 C11 C15 C16 6(3) . . . . ?
C9 C11 C15 C14 -177(3) . . . . ?
C9 C11 C8 C12 178(4) . . . . ?
C9 C11 C8 C7 -2(5) . . . . ?
C28 N9 C25 C26 95(3) . . . . ?
C28 N9 C25 C24 -79(3) . . . . ?
C28 N9 C29 O26 179(3) . . . . ?
C28 N9 C29 C30 -2(4) . . . . ?
C28 C31 C32 C34 -179(3) . . . 3_755 ?
C15 C16 C18 N8 0(4) . . . . ?
C15 C16 C18 O36 180(3) . . . . ?
C15 C16 C17 C10 3(5) . . . . ?
C15 C11 C9 C6 177(2) . . . . ?
C15 C11 C9 C10 -5(4) . . . . ?
C15 C11 C8 C12 -2(5) . . . . ?
C15 C11 C8 C7 178(3) . . . . ?
C15 C14 C19 N8 8(4) . . . . ?
C15 C14 C19 O37 -176(3) . . . . ?
C15 C14 C13 C12 -4(6) . . . . ?
C32 C31 C28 N9 178(3) . . . . ?
C32 C31 C28 O54 1(5) . . . . ?
C8 C12 C13 C14 4(7) . . . . ?
C8 C11 C9 C6 -3(4) . . . . ?
C8 C11 C9 C10 175(3) . . . . ?
C8 C11 C15 C16 -174(3) . . . . ?
C8 C11 C15 C14 3(3) . . . . ?
C7 N7 C6 O35 -177(3) . . . . ?
C7 N7 C6 C9 -1(4) . . . . ?
C7 N7 C3 C4 94(3) . . . . ?
C7 N7 C3 C2 -81(4) . . . . ?
C20 N8 C18 O36 1(4) . . . . ?
C20 N8 C18 C16 -180(2) . . . . ?
C20 N8 C19 O37 -1(4) . . . . ?
C20 N8 C19 C14 176(2) . . . . ?
C27 C26 C25 N9 7(4) . . . . ?
C27 C26 C25 C24 -179(3) . . . . ?
C27 C26 N3 Cu3 -22(3) . . . . ?
C27 C26 N3 N4 -180(2) . . . . ?
C34 C30 C29 N9 179(3) . . . . ?
C34 C30 C29 O26 -2(5) . . . . ?
C19 N8 C18 O36 -179(3) . . . . ?
C19 N8 C18 C16 0(4) . . . . ?
C19 N8 C20 C21 -110(3) . . . . ?
C19 N8 C20 C35 69(3) . . . 7_664 ?
C19 C14 C13 C12 -179(4) . . . . ?
C13 C12 C8 C11 -1(7) . . . . ?
C13 C12 C8 C7 179(4) . . . . ?
C13 C14 C19 N8 -177(3) . . . . ?
C13 C14 C19 O37 0(5) . . . . ?
C1 C2 C3 C4 -174(4) . . . . ?
C1 C2 C3 N7 2(6) . . . . ?
N3 N4 C24 C25 1(2) . . . . ?
N3 N4 C24 C23 -177(2) . . . . ?
N3 C26 C25 N9 -178.0(18) . . . . ?
N3 C26 C25 C24 -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_FJU-66
_database_code_depnum_ccdc_archive 'CCDC 1475871'
_audit_update_record             
;
2016-11-12 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2016-07-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H24 Cu3 N9 O6'
_chemical_formula_sum            'C36 H24 Cu3 N9 O6'
_chemical_formula_weight         869.26
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.2079(3)
_cell_length_b                   17.2079(3)
_cell_length_c                   34.0361(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10078.5(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.5170
_cell_measurement_theta_min      4.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.829
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_unetI/netI     0.1031
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14517
_diffrn_reflns_point_group_measured_fraction_full 0.864
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.089
_diffrn_reflns_theta_min         3.633
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.654
_reflns_Friedel_fraction_full    0.723
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                4320
_reflns_number_total             8376
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.431
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 1404 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.13(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     323
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0561
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0400P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1427
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Uiso/Uaniso restraints and constraints
C8 \\sim C17 \\sim C16 \\sim C15 \\sim C10 \\sim C9 \\sim C11 \\sim C12 \\sim
C13 \\sim C14: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08
O1 \\sim N7 \\sim O2 \\sim C6 \\sim C7 \\sim C9 \\sim C10 \\sim C11 \\sim C12
\\sim C13 \\sim C14 \\sim C19 \\sim O4 \\sim N8 \\sim C15 \\sim C16 \\sim C17
\\sim C8 \\sim C18 \\sim O3: within 1.7A with sigma of 0.04 and sigma for
terminal atoms of 0.08
Uanis(C30) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(C8) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C34(H34), C13(H13), C30(H30), C12(H12), C17(H17), C8(H8)
4.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C1(H1A,H1B,H1C), C27(H27A,H27B,
 H27C), C36(H36A,H36B,H36C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.58804(10) 0.50646(8) 0.63375(4) 0.0748(5) Uani 1 1 d . U . . .
Cu1 Cu 0.58847(12) 0.50999(8) 0.72615(4) 0.0935(6) Uani 1 1 d . U . . .
Cu3 Cu 0.66598(11) 0.36259(7) 0.68144(5) 0.1087(7) Uani 1 1 d . U . . .
N1 N 0.5510(6) 0.5953(4) 0.7000(2) 0.084(3) Uani 1 1 d . U . . .
N4 N 0.6664(7) 0.3622(5) 0.6267(3) 0.106(3) Uani 1 1 d . U . . .
N3 N 0.6302(5) 0.4235(5) 0.6066(2) 0.075(2) Uani 1 1 d . U . . .
C24 C 0.5334(7) 0.6681(6) 0.7120(3) 0.079(3) Uani 1 1 d . U . . .
O5 O 0.3893(5) 0.7839(4) 0.6862(4) 0.154(4) Uani 1 1 d . U . . .
N9 N 0.5216(5) 0.7981(4) 0.6787(3) 0.0910(19) Uani 1 1 d . U . . .
N2 N 0.5566(6) 0.5941(5) 0.6589(3) 0.078(3) Uani 1 1 d . U . . .
O6 O 0.6501(4) 0.8106(3) 0.6693(3) 0.138(4) Uani 1 1 d . U . . .
C32 C 0.5048(7) 0.9590(4) 0.6807(4) 0.090(3) Uani 1 1 d . U . . .
O4 O 0.6546(5) 0.1534(6) 0.3241(3) 0.128(3) Uani 1 1 d . U . . .
N5 N 0.6741(5) 0.3739(5) 0.7358(2) 0.081(2) Uani 1 1 d . U . . .
C2 C 0.6363(7) 0.4071(7) 0.5687(3) 0.079(3) Uani 1 1 d . U . . .
C28 C 0.5877(7) 0.8418(5) 0.6776(5) 0.121(4) Uani 1 1 d . U . . .
N8 N 0.7837(7) 0.1684(6) 0.3367(3) 0.103(3) Uani 1 1 d . U . . .
O2 O 0.5692(6) 0.2726(5) 0.5182(2) 0.119(3) Uani 1 1 d . U . . .
N7 N 0.6902(7) 0.3050(7) 0.5261(3) 0.127(3) Uani 1 1 d . U . . .
C22 C 0.7513(7) 0.2539(6) 0.7524(4) 0.105(4) Uani 1 1 d . U . . .
H22A H 0.7386 0.2387 0.7260 0.157 Uiso 1 1 calc GR . . . .
H22B H 0.7364 0.2134 0.7702 0.157 Uiso 1 1 calc GR . . . .
H22C H 0.8063 0.2626 0.7543 0.157 Uiso 1 1 calc GR . . . .
N6 N 0.6399(6) 0.4357(5) 0.7540(3) 0.091(3) Uani 1 1 d . U . . .
C21 C 0.7082(8) 0.3280(7) 0.7627(3) 0.092(3) Uani 1 1 d . U . . .
C23 C 0.5289(8) 0.6900(6) 0.7526(3) 0.108(4) Uani 1 1 d . U . . .
H23A H 0.5201 0.6446 0.7684 0.162 Uiso 1 1 calc GR . . . .
H23B H 0.4868 0.7259 0.7562 0.162 Uiso 1 1 calc GR . . . .
H23C H 0.5768 0.7141 0.7604 0.162 Uiso 1 1 calc GR . . . .
C3 C 0.6737(8) 0.3398(8) 0.5635(4) 0.113(3) Uani 1 1 d . U . . .
C31 C 0.4382(7) 0.9136(5) 0.6814(5) 0.105(4) Uani 1 1 d . U . . .
C19 C 0.7043(8) 0.1728(8) 0.3471(4) 0.107(4) Uani 1 1 d . U . . .
C29 C 0.4439(7) 0.8256(5) 0.6816(5) 0.108(4) Uani 1 1 d . U . . .
C33 C 0.5820(7) 0.9275(5) 0.6781(5) 0.106(3) Uani 1 1 d . U . . .
C4 C 0.6899(10) 0.3118(8) 0.5983(4) 0.134(6) Uani 1 1 d . U . . .
C10 C 0.7287(8) 0.2494(8) 0.4508(4) 0.101(3) Uani 1 1 d . U . . .
C25 C 0.5306(6) 0.7144(4) 0.6785(4) 0.088(2) Uani 1 1 d . U . . .
C15 C 0.7489(8) 0.2243(8) 0.4122(4) 0.100(3) Uani 1 1 d . U . . .
C26 C 0.5439(7) 0.6678(6) 0.6465(3) 0.079(3) Uani 1 1 d . U . . .
C34 C 0.3575(7) 1.0274(5) 0.6813(6) 0.153(7) Uani 1 1 d . U . . .
H34 H 0.3086 1.0496 0.6845 0.184 Uiso 1 1 calc R . . . .
C7 C 0.7642(11) 0.3105(13) 0.5152(5) 0.179(7) Uani 1 1 d . U . . .
C1 C 0.6095(7) 0.4636(6) 0.5392(3) 0.090(3) Uani 1 1 d . U . . .
H1A H 0.5607 0.4467 0.5284 0.136 Uiso 1 1 calc GR . . . .
H1B H 0.6472 0.4674 0.5185 0.136 Uiso 1 1 calc GR . . . .
H1C H 0.6030 0.5136 0.5513 0.136 Uiso 1 1 calc GR . . . .
C27 C 0.5421(8) 0.6866(6) 0.6026(3) 0.098(4) Uani 1 1 d . U . . .
H27A H 0.5819 0.6575 0.5894 0.147 Uiso 1 1 calc GR . . . .
H27B H 0.5511 0.7412 0.5989 0.147 Uiso 1 1 calc GR . . . .
H27C H 0.4922 0.6730 0.5921 0.147 Uiso 1 1 calc GR . . . .
C9 C 0.7878(8) 0.2753(11) 0.4756(4) 0.158(6) Uani 1 1 d . U . . .
C13 C 0.6112(8) 0.2035(9) 0.3998(4) 0.124(5) Uani 1 1 d . U . . .
H13 H 0.5720 0.1879 0.3827 0.149 Uiso 1 1 calc R . . . .
C35 C 0.6488(9) 0.4272(6) 0.7928(3) 0.103(4) Uani 1 1 d . U . . .
C14 C 0.6886(8) 0.2006(8) 0.3880(4) 0.104(4) Uani 1 1 d . U . . .
O3 O 0.9131(6) 0.1857(7) 0.3509(3) 0.154(4) Uani 1 1 d . U . . .
O1 O 0.8183(7) 0.3387(12) 0.5347(4) 0.326(11) Uani 1 1 d . U . . .
C30 C 0.3642(7) 0.9452(5) 0.6801(6) 0.154(6) Uani 1 1 d . U . . .
H30 H 0.3205 0.9136 0.6785 0.184 Uiso 1 1 calc R . . . .
C11 C 0.6519(8) 0.2492(8) 0.4640(4) 0.099(3) Uani 1 1 d . U . . .
C20 C 0.6942(8) 0.3587(7) 0.7983(3) 0.091(3) Uani 1 1 d . U . . .
C12 C 0.5922(8) 0.2307(8) 0.4387(4) 0.117(4) Uani 1 1 d . U . . .
H12 H 0.5407 0.2357 0.4466 0.140 Uiso 1 1 calc R . . . .
C36 C 0.6165(9) 0.4859(8) 0.8216(4) 0.154(6) Uani 1 1 d . U . . .
H36A H 0.5695 0.4660 0.8330 0.231 Uiso 1 1 calc GR . . . .
H36B H 0.6057 0.5337 0.8081 0.231 Uiso 1 1 calc GR . . . .
H36C H 0.6540 0.4952 0.8420 0.231 Uiso 1 1 calc GR . . . .
C16 C 0.8261(9) 0.2226(11) 0.4010(4) 0.143(5) Uani 1 1 d . U . . .
C18 C 0.8453(9) 0.1892(9) 0.3611(4) 0.126(5) Uani 1 1 d . U . . .
C6 C 0.6350(9) 0.2755(8) 0.5045(4) 0.108(4) Uani 1 1 d . U . . .
C5 C 0.7338(11) 0.2384(9) 0.6113(4) 0.195(9) Uani 1 1 d . U . . .
H5A H 0.7685 0.2512 0.6324 0.292 Uiso 1 1 calc GR . . . .
H5B H 0.7630 0.2183 0.5895 0.292 Uiso 1 1 calc GR . . . .
H5C H 0.6972 0.2000 0.6200 0.292 Uiso 1 1 calc GR . . . .
C17 C 0.8836(10) 0.2542(14) 0.4227(5) 0.229(9) Uani 1 1 d . U . . .
H17 H 0.9329 0.2599 0.4119 0.274 Uiso 1 1 calc R . . . .
C8 C 0.8688(9) 0.2794(14) 0.4628(6) 0.241(9) Uani 1 1 d . U . . .
H8 H 0.9083 0.2969 0.4793 0.290 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
Cu2 Cu2 3.038(3) 3_665 ?
Cu2 N3 1.848(8) . ?
Cu2 N2 1.817(8) . ?
Cu1 N1 1.833(8) . ?
Cu1 N6 1.820(8) . ?
Cu3 N4 1.865(9) . ?
Cu3 N5 1.867(8) . ?
N1 C24 1.353(11) . ?
N1 N2 1.402(9) . ?
N4 N3 1.403(10) . ?
N4 C4 1.359(13) . ?
N3 C2 1.324(11) . ?
C24 C23 1.434(13) . ?
C24 C25 1.392(14) . ?
O5 C29 1.191(13) . ?
N9 C28 1.363(14) . ?
N9 C29 1.422(13) . ?
N9 C25 1.449(9) . ?
N2 C26 1.355(12) . ?
O6 C28 1.234(13) . ?
C32 C32 1.420(14) 3_675 ?
C32 C31 1.388(14) . ?
C32 C33 1.436(14) . ?
O4 C19 1.207(13) . ?
N5 N6 1.364(11) . ?
N5 C21 1.343(12) . ?
C2 C3 1.337(14) . ?
C2 C1 1.474(13) . ?
C28 C33 1.479(11) . ?
N8 C19 1.412(15) . ?
N8 C20 1.440(12) 7_654 ?
N8 C18 1.392(16) . ?
O2 C6 1.224(14) . ?
N7 C3 1.436(14) . ?
N7 C7 1.331(19) . ?
N7 C6 1.304(16) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22 C21 1.516(14) . ?
N6 C35 1.339(12) . ?
C21 C20 1.344(15) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C3 C4 1.308(15) . ?
C31 C29 1.518(11) . ?
C31 C30 1.384(14) . ?
C19 C14 1.496(16) . ?
C33 C34 1.304(15) 3_675 ?
C4 C5 1.536(16) . ?
C10 C15 1.425(13) . ?
C10 C9 1.394(16) . ?
C10 C11 1.396(16) . ?
C25 C26 1.373(14) . ?
C15 C14 1.386(16) . ?
C15 C16 1.383(17) . ?
C26 C27 1.527(13) . ?
C34 C33 1.304(15) 3_675 ?
C34 H34 0.9300 . ?
C34 C30 1.420(12) . ?
C7 C9 1.532(18) . ?
C7 O1 1.244(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C9 C8 1.46(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.393(16) . ?
C13 C12 1.442(15) . ?
C35 C20 1.428(15) . ?
C35 C36 1.512(15) . ?
O3 C18 1.219(15) . ?
C30 H30 0.9300 . ?
C11 C12 1.376(15) . ?
C11 C6 1.482(16) . ?
C20 N8 1.440(12) 7_655 ?
C12 H12 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C16 C18 1.513(18) . ?
C16 C17 1.349(19) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C17 H17 0.9300 . ?
C17 C8 1.46(2) . ?
C8 H8 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
N3 Cu2 Cu2 109.5(3) . 3_665 ?
N2 Cu2 Cu2 76.3(3) . 3_665 ?
N2 Cu2 N3 173.4(4) . . ?
N6 Cu1 N1 170.3(5) . . ?
N4 Cu3 N5 172.7(4) . . ?
C24 N1 Cu1 132.3(8) . . ?
C24 N1 N2 109.3(9) . . ?
N2 N1 Cu1 116.6(7) . . ?
N3 N4 Cu3 118.8(6) . . ?
C4 N4 Cu3 135.5(8) . . ?
C4 N4 N3 105.5(9) . . ?
N4 N3 Cu2 120.8(6) . . ?
C2 N3 Cu2 133.1(7) . . ?
C2 N3 N4 106.1(8) . . ?
N1 C24 C23 123.1(10) . . ?
N1 C24 C25 106.9(9) . . ?
C25 C24 C23 129.5(9) . . ?
C28 N9 C29 127.2(7) . . ?
C28 N9 C25 117.3(8) . . ?
C29 N9 C25 115.5(9) . . ?
N1 N2 Cu2 120.2(7) . . ?
C26 N2 Cu2 132.7(8) . . ?
C26 N2 N1 106.7(9) . . ?
C32 C32 C33 118.9(13) 3_675 . ?
C31 C32 C32 117.5(12) . 3_675 ?
C31 C32 C33 123.5(8) . . ?
N6 N5 Cu3 119.8(6) . . ?
C21 N5 Cu3 130.3(8) . . ?
C21 N5 N6 109.9(8) . . ?
N3 C2 C3 110.6(10) . . ?
N3 C2 C1 119.9(9) . . ?
C3 C2 C1 129.2(11) . . ?
N9 C28 C33 119.6(9) . . ?
O6 C28 N9 119.6(8) . . ?
O6 C28 C33 119.6(13) . . ?
C19 N8 C20 120.1(12) . 7_654 ?
C18 N8 C19 124.9(11) . . ?
C18 N8 C20 115.0(12) . 7_654 ?
C7 N7 C3 114.1(13) . . ?
C6 N7 C3 121.2(13) . . ?
C6 N7 C7 124.6(13) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
N5 N6 Cu1 121.5(6) . . ?
C35 N6 Cu1 130.2(8) . . ?
C35 N6 N5 108.2(8) . . ?
N5 C21 C22 123.4(11) . . ?
N5 C21 C20 107.7(10) . . ?
C20 C21 C22 128.8(11) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C3 N7 125.0(12) . . ?
C4 C3 C2 107.6(11) . . ?
C4 C3 N7 127.4(12) . . ?
C32 C31 C29 120.6(9) . . ?
C30 C31 C32 122.5(8) . . ?
C30 C31 C29 116.8(11) . . ?
O4 C19 N8 120.5(12) . . ?
O4 C19 C14 124.3(13) . . ?
N8 C19 C14 115.1(12) . . ?
O5 C29 N9 123.4(8) . . ?
O5 C29 C31 123.4(9) . . ?
N9 C29 C31 113.1(10) . . ?
C32 C33 C28 116.0(11) . . ?
C34 C33 C32 120.6(9) 3_675 . ?
C34 C33 C28 122.8(10) 3_675 . ?
N4 C4 C5 117.9(12) . . ?
C3 C4 N4 110.1(11) . . ?
C3 C4 C5 131.9(12) . . ?
C9 C10 C15 118.5(13) . . ?
C9 C10 C11 119.8(12) . . ?
C11 C10 C15 121.7(12) . . ?
C24 C25 N9 124.8(11) . . ?
C26 C25 C24 108.1(6) . . ?
C26 C25 N9 127.0(11) . . ?
C14 C15 C10 117.1(12) . . ?
C16 C15 C10 119.7(13) . . ?
C16 C15 C14 123.2(13) . . ?
N2 C26 C25 109.0(9) . . ?
N2 C26 C27 120.4(9) . . ?
C25 C26 C27 130.5(9) . . ?
C33 C34 H34 119.2 3_675 . ?
C33 C34 C30 121.6(9) 3_675 . ?
C30 C34 H34 119.2 . . ?
N7 C7 C9 118.2(14) . . ?
O1 C7 N7 126.5(15) . . ?
O1 C7 C9 115.3(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C9 C7 117.7(14) . . ?
C10 C9 C8 122.1(14) . . ?
C8 C9 C7 119.7(14) . . ?
C14 C13 H13 120.2 . . ?
C14 C13 C12 119.5(12) . . ?
C12 C13 H13 120.2 . . ?
N6 C35 C20 106.3(10) . . ?
N6 C35 C36 121.7(10) . . ?
C20 C35 C36 132.0(11) . . ?
C15 C14 C19 120.9(13) . . ?
C15 C14 C13 122.2(12) . . ?
C13 C14 C19 116.9(12) . . ?
C31 C30 C34 117.8(12) . . ?
C31 C30 H30 121.1 . . ?
C34 C30 H30 121.1 . . ?
C10 C11 C6 119.0(13) . . ?
C12 C11 C10 120.4(12) . . ?
C12 C11 C6 120.4(13) . . ?
C21 C20 N8 130.1(11) . 7_655 ?
C21 C20 C35 107.8(10) . . ?
C35 C20 N8 122.0(11) . 7_655 ?
C13 C12 H12 120.6 . . ?
C11 C12 C13 118.7(12) . . ?
C11 C12 H12 120.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C15 C16 C18 117.8(14) . . ?
C17 C16 C15 123.0(14) . . ?
C17 C16 C18 119.0(15) . . ?
N8 C18 C16 117.8(13) . . ?
O3 C18 N8 123.2(14) . . ?
O3 C18 C16 118.8(15) . . ?
O2 C6 N7 118.3(12) . . ?
O2 C6 C11 121.6(14) . . ?
N7 C6 C11 120.0(14) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C16 C17 H17 119.8 . . ?
C16 C17 C8 120.3(17) . . ?
C8 C17 H17 119.8 . . ?
C9 C8 H8 122.2 . . ?
C17 C8 C9 115.5(15) . . ?
C17 C8 H8 122.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu2 Cu2 N3 N4 -105.5(8) 3_665 . . . ?
Cu2 Cu2 N3 C2 76.2(12) 3_665 . . . ?
Cu2 Cu2 N2 N1 93.5(9) 3_665 . . . ?
Cu2 Cu2 N2 C26 -95.5(12) 3_665 . . . ?
Cu2 N3 C2 C3 178.6(10) . . . . ?
Cu2 N3 C2 C1 3.4(19) . . . . ?
Cu2 N2 C26 C25 -172.0(9) . . . . ?
Cu2 N2 C26 C27 11.0(19) . . . . ?
Cu1 N1 C24 C23 -11.4(19) . . . . ?
Cu1 N1 C24 C25 161.9(9) . . . . ?
Cu1 N1 N2 Cu2 7.7(12) . . . . ?
Cu1 N1 N2 C26 -165.5(8) . . . . ?
Cu1 N6 C35 C20 179.8(9) . . . . ?
Cu1 N6 C35 C36 -3(2) . . . . ?
Cu3 N4 N3 Cu2 3.8(13) . . . . ?
Cu3 N4 N3 C2 -177.5(8) . . . . ?
Cu3 N4 C4 C3 177.6(12) . . . . ?
Cu3 N4 C4 C5 -7(3) . . . . ?
Cu3 N5 N6 Cu1 -2.0(13) . . . . ?
Cu3 N5 N6 C35 175.2(9) . . . . ?
Cu3 N5 C21 C22 2(2) . . . . ?
Cu3 N5 C21 C20 -176.2(9) . . . . ?
N1 C24 C25 N9 -173.2(10) . . . . ?
N1 C24 C25 C26 2.1(13) . . . . ?
N1 N2 C26 C25 -0.1(14) . . . . ?
N1 N2 C26 C27 -177.1(11) . . . . ?
N4 N3 C2 C3 0.1(16) . . . . ?
N4 N3 C2 C1 -175.0(11) . . . . ?
N3 N4 C4 C3 2.8(19) . . . . ?
N3 N4 C4 C5 178.7(15) . . . . ?
N3 C2 C3 N7 180.0(13) . . . . ?
N3 C2 C3 C4 2(2) . . . . ?
C24 N1 N2 Cu2 174.5(8) . . . . ?
C24 N1 N2 C26 1.4(15) . . . . ?
C24 C25 C26 N2 -1.2(14) . . . . ?
C24 C25 C26 C27 175.4(14) . . . . ?
N9 C28 C33 C32 2(2) . . . . ?
N9 C28 C33 C34 172.4(18) . . . 3_675 ?
N9 C25 C26 N2 173.9(10) . . . . ?
N9 C25 C26 C27 -9(2) . . . . ?
N2 N1 C24 C23 -175.5(12) . . . . ?
N2 N1 C24 C25 -2.2(14) . . . . ?
O6 C28 C33 C32 168.9(15) . . . . ?
O6 C28 C33 C34 -20(3) . . . 3_675 ?
C32 C32 C31 C29 -179.8(11) 3_675 . . . ?
C32 C32 C31 C30 3(2) 3_675 . . . ?
C32 C32 C33 C28 -179.1(11) 3_675 . . . ?
C32 C32 C33 C34 10(2) 3_675 . . 3_675 ?
C32 C31 C29 O5 172.0(18) . . . . ?
C32 C31 C29 N9 -3(2) . . . . ?
C32 C31 C30 C34 -5(3) . . . . ?
O4 C19 C14 C15 -177.9(15) . . . . ?
O4 C19 C14 C13 0(2) . . . . ?
N5 N6 C35 C20 3.0(15) . . . . ?
N5 N6 C35 C36 -179.4(12) . . . . ?
N5 C21 C20 N8 178.8(14) . . . 7_655 ?
N5 C21 C20 C35 0.0(16) . . . . ?
C2 C3 C4 N4 -3(2) . . . . ?
C2 C3 C4 C5 -178(2) . . . . ?
C28 N9 C29 O5 -172.4(17) . . . . ?
C28 N9 C29 C31 3(2) . . . . ?
C28 N9 C25 C24 93.7(17) . . . . ?
C28 N9 C25 C26 -80.6(18) . . . . ?
N8 C19 C14 C15 4(2) . . . . ?
N8 C19 C14 C13 -178.0(13) . . . . ?
N7 C3 C4 N4 179.0(15) . . . . ?
N7 C3 C4 C5 4(4) . . . . ?
N7 C7 C9 C10 9(3) . . . . ?
N7 C7 C9 C8 -179(2) . . . . ?
C22 C21 C20 N8 1(3) . . . 7_655 ?
C22 C21 C20 C35 -177.7(14) . . . . ?
N6 N5 C21 C22 179.7(12) . . . . ?
N6 N5 C21 C20 1.8(15) . . . . ?
N6 C35 C20 N8 179.2(13) . . . 7_655 ?
N6 C35 C20 C21 -1.9(16) . . . . ?
C21 N5 N6 Cu1 179.8(9) . . . . ?
C21 N5 N6 C35 -3.1(15) . . . . ?
C23 C24 C25 N9 0(2) . . . . ?
C23 C24 C25 C26 174.8(15) . . . . ?
C3 N7 C7 C9 -179.8(16) . . . . ?
C3 N7 C7 O1 4(3) . . . . ?
C3 N7 C6 O2 -6(2) . . . . ?
C3 N7 C6 C11 172.1(12) . . . . ?
C31 C32 C33 C28 -2(2) . . . . ?
C31 C32 C33 C34 -173.4(17) . . . 3_675 ?
C19 N8 C18 O3 -178.9(15) . . . . ?
C19 N8 C18 C16 -3(2) . . . . ?
C29 N9 C28 O6 -169.5(14) . . . . ?
C29 N9 C28 C33 -2(3) . . . . ?
C29 N9 C25 C24 -83.9(16) . . . . ?
C29 N9 C25 C26 101.8(16) . . . . ?
C29 C31 C30 C34 177.9(17) . . . . ?
C33 C32 C31 C29 3(3) . . . . ?
C33 C32 C31 C30 -173.5(16) . . . . ?
C33 C34 C30 C31 10(3) 3_675 . . . ?
C4 N4 N3 Cu2 179.6(10) . . . . ?
C4 N4 N3 C2 -1.7(15) . . . . ?
C10 C15 C14 C19 -179.6(12) . . . . ?
C10 C15 C14 C13 2(2) . . . . ?
C10 C15 C16 C18 174.9(14) . . . . ?
C10 C15 C16 C17 -10(3) . . . . ?
C10 C9 C8 C17 0(3) . . . . ?
C10 C11 C12 C13 7(2) . . . . ?
C10 C11 C6 O2 -176.2(14) . . . . ?
C10 C11 C6 N7 6(2) . . . . ?
C25 N9 C28 O6 13(2) . . . . ?
C25 N9 C28 C33 -179.4(14) . . . . ?
C25 N9 C29 O5 5(2) . . . . ?
C25 N9 C29 C31 -179.7(12) . . . . ?
C15 C10 C9 C7 173.4(15) . . . . ?
C15 C10 C9 C8 2(3) . . . . ?
C15 C10 C11 C12 -6(2) . . . . ?
C15 C10 C11 C6 179.5(12) . . . . ?
C15 C16 C18 N8 6(2) . . . . ?
C15 C16 C18 O3 -178.4(17) . . . . ?
C15 C16 C17 C8 11(4) . . . . ?
C7 N7 C3 C2 105.7(19) . . . . ?
C7 N7 C3 C4 -76(3) . . . . ?
C7 N7 C6 O2 178.9(17) . . . . ?
C7 N7 C6 C11 -3(3) . . . . ?
C7 C9 C8 C17 -172(2) . . . . ?
C1 C2 C3 N7 -6(3) . . . . ?
C1 C2 C3 C4 176.2(15) . . . . ?
C9 C10 C15 C14 -178.5(16) . . . . ?
C9 C10 C15 C16 3(2) . . . . ?
C9 C10 C11 C12 173.9(15) . . . . ?
C9 C10 C11 C6 -1(2) . . . . ?
C14 C15 C16 C18 -3(3) . . . . ?
C14 C15 C16 C17 172(2) . . . . ?
C14 C13 C12 C11 -4(2) . . . . ?
O1 C7 C9 C10 -174(2) . . . . ?
O1 C7 C9 C8 -2(3) . . . . ?
C30 C31 C29 O5 -11(3) . . . . ?
C30 C31 C29 N9 173.7(16) . . . . ?
C11 C10 C15 C14 1(2) . . . . ?
C11 C10 C15 C16 -177.5(16) . . . . ?
C11 C10 C9 C7 -6(3) . . . . ?
C11 C10 C9 C8 -177.8(18) . . . . ?
C20 N8 C19 O4 1(2) 7_654 . . . ?
C20 N8 C19 C14 179.1(12) 7_654 . . . ?
C20 N8 C18 O3 1(2) 7_654 . . . ?
C20 N8 C18 C16 176.4(13) 7_654 . . . ?
C12 C13 C14 C19 -179.2(13) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C11 C6 O2 9(2) . . . . ?
C12 C11 C6 N7 -168.6(14) . . . . ?
C36 C35 C20 N8 2(3) . . . 7_655 ?
C36 C35 C20 C21 -179.2(16) . . . . ?
C16 C15 C14 C19 -1(2) . . . . ?
C16 C15 C14 C13 -179.4(15) . . . . ?
C16 C17 C8 C9 -6(4) . . . . ?
C18 N8 C19 O4 -179.8(14) . . . . ?
C18 N8 C19 C14 -1(2) . . . . ?
C18 C16 C17 C8 -173(2) . . . . ?
C6 N7 C3 C2 -70(2) . . . . ?
C6 N7 C3 C4 108(2) . . . . ?
C6 N7 C7 C9 -4(3) . . . . ?
C6 N7 C7 O1 179(2) . . . . ?
C6 C11 C12 C13 -178.5(13) . . . . ?
C17 C16 C18 N8 -169.9(19) . . . . ?
C17 C16 C18 O3 6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_VOH
_database_code_depnum_ccdc_archive 'CCDC 1475872'
_audit_update_record             
;
2016-11-12 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_audit_creation_date             2016-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C36 H24 Cu3 N9 O6, C2.02 H0.86 N0.58, 0.29(H O)'
_chemical_formula_sum            'C38.02 H25.15 Cu3 N9.58 O6.29'
_chemical_formula_weight         907.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           82
_space_group_name_H-M_alt        'I -4'
_space_group_name_Hall           'I -4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   17.3245(3)
_cell_length_b                   17.3245(3)
_cell_length_c                   33.9396(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10186.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3208
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      55.5170
_cell_measurement_theta_min      4.4440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             3661
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            14071
_diffrn_reflns_point_group_measured_fraction_full 0.850
_diffrn_reflns_point_group_measured_fraction_max 0.813
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.065
_diffrn_reflns_theta_min         3.608
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.632
_reflns_Friedel_fraction_full    0.696
_reflns_Friedel_fraction_max     0.642
_reflns_number_gt                6277
_reflns_number_total             8425
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.125
_refine_ls_abs_structure_details 
;
 Flack x determined using 2120 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8425
_refine_ls_number_restraints     87
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1125P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1618
_refine_ls_wR_factor_ref         0.1790
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-N11
 1.3 with sigma of 0.02
 C40-N11
 1.3 with sigma of 0.02
 N11-C40
 1.4 with sigma of 0.02
 C40-C37
 2.1 with sigma of 0.02
 C40-C41
 1.4 with sigma of 0.02
 C41-N11
 2.6 with sigma of 0.02
 N10-C39
 2 with sigma of 0.02
 C37-C39
 2 with sigma of 0.02
 C37-C39
 2.2 with sigma of 0.02
 C38-C37
 2.1 with sigma of 0.02
 N10_$1-N10
 1.5 with sigma of 0.02
 C37-C38
 2.2 with sigma of 0.02
3. Rigid bond restraints
 C41, C40, N11, C37, C39, C38, N10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C41 \\sim C40 \\sim N10 \\sim C37 \\sim N11 \\sim C39 \\sim C38: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C41) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(N10) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: C38(0.28829) H38(0.28829) N10(0.28829) C37(0.28829) H37(0.28829)
 N11(0.28829) C39(0.28829) H39(0.28829) C40(0.57658) C41(0.57658) O7(0.28829)
 H7(0.28829)
6.a :
 C38(N10,C37,N11,C39,C40,C41,O7,H7)
6.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C8(H8), C34(H34), C17(H17), C30(H30), C38(H38), C37(H37),
 C39(H39)
6.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C1(H1A,H1B,H1C), C27(H27A,H27B,H27C), C5(H5A,H5B,H5C),
 C23(H23A,H23B,H23C), C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.08513(9) 0.50757(7) 0.61521(3) 0.0402(3) Uani 1 1 d . . . . .
Cu3 Cu 0.15839(9) 0.36418(7) 0.56711(4) 0.0539(4) Uani 1 1 d . . . . .
Cu1 Cu 0.08297(11) 0.51218(7) 0.52200(3) 0.0507(4) Uani 1 1 d . . . . .
N3 N 0.1269(5) 0.4245(5) 0.64167(18) 0.0441(18) Uani 1 1 d . . . . .
N4 N 0.1604(6) 0.3645(5) 0.6223(2) 0.057(2) Uani 1 1 d . . . . .
N6 N 0.1291(6) 0.4333(5) 0.4934(2) 0.054(2) Uani 1 1 d . . . . .
N1 N 0.0507(6) 0.5985(4) 0.54945(19) 0.0473(19) Uani 1 1 d . . . . .
N2 N 0.0547(5) 0.5972(4) 0.59042(19) 0.0442(18) Uani 1 1 d . . . . .
N5 N 0.1623(6) 0.3722(5) 0.5124(2) 0.051(2) Uani 1 1 d . . . . .
N8 N 0.2957(6) 0.1709(5) 0.9107(2) 0.053(2) Uani 1 1 d . . . . .
O1 O 0.0708(5) 0.2812(5) 0.73421(19) 0.0609(19) Uani 1 1 d . . . . .
O5 O -0.1083(5) 0.7849(3) 0.5662(4) 0.086(3) Uani 1 1 d . . . . .
N9 N 0.0222(5) 0.7986(3) 0.5723(2) 0.0477(17) Uani 1 1 d . . . . .
O6 O 0.1505(4) 0.8128(4) 0.5824(3) 0.070(2) Uani 1 1 d . . . . .
O4 O 0.4214(5) 0.1889(6) 0.8963(2) 0.074(2) Uani 1 1 d . . . . .
O3 O 0.1687(6) 0.1550(6) 0.9251(2) 0.080(3) Uani 1 1 d . . . . .
C24 C 0.0364(7) 0.6714(5) 0.5378(3) 0.048(2) Uani 1 1 d . . . . .
C32 C 0.0045(6) 0.9592(4) 0.5720(3) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.1355(6) 0.4119(6) 0.6806(2) 0.045(2) Uani 1 1 d . . . . .
N7 N 0.1956(6) 0.3112(6) 0.7228(2) 0.063(3) Uani 1 1 d . . . . .
O2 O 0.3223(6) 0.3438(10) 0.7121(3) 0.132(6) Uani 1 1 d . . . . .
C35 C 0.1418(8) 0.4267(6) 0.4548(2) 0.061(3) Uani 1 1 d . . . . .
C28 C 0.0892(6) 0.8428(4) 0.5766(3) 0.048(2) Uani 1 1 d . . . . .
C4 C 0.1921(8) 0.3160(7) 0.6487(3) 0.065(3) Uani 1 1 d . . . . .
C29 C -0.0534(6) 0.8268(4) 0.5700(4) 0.056(2) Uani 1 1 d . . . . .
C7 C 0.2741(8) 0.3171(10) 0.7338(3) 0.081(4) Uani 1 1 d . . . . .
C22 C 0.2384(9) 0.2552(6) 0.4966(3) 0.067(3) Uani 1 1 d . . . . .
H22A H 0.2928 0.2648 0.4940 0.100 Uiso 1 1 calc GR . . . .
H22B H 0.2239 0.2132 0.4797 0.100 Uiso 1 1 calc GR . . . .
H22C H 0.2268 0.2422 0.5234 0.100 Uiso 1 1 calc GR . . . .
C1 C 0.1040(6) 0.4644(6) 0.7105(2) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.0942 0.5139 0.6989 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.1405 0.4700 0.7316 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.0566 0.4436 0.7207 0.076 Uiso 1 1 calc GR . . . .
C21 C 0.1943(7) 0.3264(5) 0.4850(3) 0.048(2) Uani 1 1 d . . . . .
C25 C 0.0321(6) 0.7167(4) 0.5713(3) 0.0455(19) Uani 1 1 d . . . . .
C33 C 0.0804(6) 0.9285(4) 0.5737(3) 0.051(2) Uani 1 1 d . . . . .
C20 C 0.3169(7) 0.1412(6) 0.9490(2) 0.049(2) Uani 1 1 d . . . . .
C15 C 0.2551(6) 0.2302(7) 0.8362(3) 0.055(2) Uani 1 1 d . . . . .
C9 C 0.2936(7) 0.2855(9) 0.7740(3) 0.071(4) Uani 1 1 d . . . . .
C19 C 0.2178(7) 0.1752(7) 0.9019(3) 0.059(3) Uani 1 1 d . . . . .
C27 C 0.0460(8) 0.6875(6) 0.6469(3) 0.055(3) Uani 1 1 d . . . . .
H27A H -0.0056 0.6967 0.6560 0.083 Uiso 1 1 calc GR . . . .
H27B H 0.0768 0.7328 0.6513 0.083 Uiso 1 1 calc GR . . . .
H27C H 0.0678 0.6449 0.6611 0.083 Uiso 1 1 calc GR . . . .
C31 C -0.0625(6) 0.9128(4) 0.5715(3) 0.055(2) Uani 1 1 d . . . . .
C12 C 0.0998(7) 0.2342(8) 0.8124(3) 0.061(3) Uani 1 1 d . . . . .
H12 H 0.0484 0.2350 0.8046 0.074 Uiso 1 1 calc R . . . .
C13 C 0.1194(7) 0.2081(8) 0.8505(3) 0.067(3) Uani 1 1 d . . . . .
H13 H 0.0809 0.1933 0.8680 0.080 Uiso 1 1 calc R . . . .
C14 C 0.1968(7) 0.2044(7) 0.8619(3) 0.057(3) Uani 1 1 d . . . . .
C26 C 0.0446(6) 0.6691(5) 0.6039(3) 0.046(2) Uani 1 1 d . . . . .
C18 C 0.3544(7) 0.1945(8) 0.8865(3) 0.064(3) Uani 1 1 d . . . . .
C16 C 0.3331(7) 0.2298(9) 0.8476(3) 0.069(3) Uani 1 1 d . . . . .
C8 C 0.3700(9) 0.2828(13) 0.7853(5) 0.105(7) Uani 1 1 d . . . . .
H8 H 0.4087 0.2986 0.7681 0.126 Uiso 1 1 calc R . . . .
C5 C 0.2364(11) 0.2450(10) 0.6372(4) 0.108(7) Uani 1 1 d . . . . .
H5A H 0.2186 0.2270 0.6121 0.162 Uiso 1 1 calc GR . . . .
H5B H 0.2285 0.2055 0.6566 0.162 Uiso 1 1 calc GR . . . .
H5C H 0.2904 0.2571 0.6356 0.162 Uiso 1 1 calc GR . . . .
C34 C 0.1422(6) 0.9751(5) 0.5728(5) 0.075(4) Uani 1 1 d . . . . .
H34 H 0.1914 0.9536 0.5728 0.090 Uiso 1 1 calc R . . . .
C23 C 0.0276(8) 0.6939(6) 0.4963(3) 0.060(3) Uani 1 1 d . . . . .
H23A H 0.0538 0.6573 0.4798 0.090 Uiso 1 1 calc GR . . . .
H23B H 0.0494 0.7443 0.4924 0.090 Uiso 1 1 calc GR . . . .
H23C H -0.0262 0.6949 0.4896 0.090 Uiso 1 1 calc GR . . . .
C3 C 0.1753(7) 0.3444(7) 0.6854(2) 0.056(3) Uani 1 1 d . . . . .
C10 C 0.2348(6) 0.2573(7) 0.7980(3) 0.056(3) Uani 1 1 d . . . . .
C6 C 0.1357(7) 0.2838(7) 0.7466(3) 0.056(3) Uani 1 1 d . . . . .
C11 C 0.1562(6) 0.2585(6) 0.7869(2) 0.051(2) Uani 1 1 d . . . . .
C17 C 0.3887(8) 0.2559(11) 0.8235(4) 0.093(5) Uani 1 1 d . . . . .
H17 H 0.4398 0.2562 0.8319 0.112 Uiso 1 1 calc R . . . .
C30 C -0.1344(7) 0.9443(5) 0.5718(5) 0.076(4) Uani 1 1 d . . . . .
H30 H -0.1779 0.9128 0.5713 0.091 Uiso 1 1 calc R . . . .
C36 C 0.1110(10) 0.4837(7) 0.4256(3) 0.083(4) Uani 1 1 d . . . . .
H36A H 0.0726 0.4592 0.4095 0.125 Uiso 1 1 calc GR . . . .
H36B H 0.1523 0.5020 0.4093 0.125 Uiso 1 1 calc GR . . . .
H36C H 0.0881 0.5264 0.4394 0.125 Uiso 1 1 calc GR . . . .
C38 C 0.4014(14) 0.474(3) 0.8330(11) 0.147(14) Uani 0.2883 1 d D U P . .
H38 H 0.3844 0.4250 0.8409 0.176 Uiso 0.2883 1 calc R . P . .
N10 N 0.4587(10) 0.510(3) 0.8472(11) 0.182(16) Uani 0.2883 1 d DG U P . .
C37 C 0.4643(16) 0.574(3) 0.8291(12) 0.176(17) Uani 0.2883 1 d DG U P . .
H37 H 0.5012 0.6124 0.8337 0.211 Uiso 0.2883 1 calc R . P . .
N11 N 0.4102(17) 0.577(2) 0.8036(11) 0.197(16) Uani 0.2883 1 d DG U P . .
C39 C 0.3713(10) 0.515(3) 0.8060(11) 0.171(15) Uani 0.2883 1 d DG U P . .
H39 H 0.3285 0.5023 0.7908 0.205 Uiso 0.2883 1 calc R . P . .
C40 C 0.434(3) 0.621(2) 0.7735(12) 0.245(16) Uani 0.5766 1 d DG U P . .
C41 C 0.466(3) 0.630(2) 0.7357(12) 0.262(18) Uani 0.5766 1 d DG U P . .
O7 O 0.322(3) 0.508(3) 0.5064(14) 0.15(2) Uani 0.2883 1 d G . P . .
H7 H 0.3541 0.5209 0.4865 0.184 Uiso 0.2883 1 d G . P . .


_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
Cu2 Cu2 2.961(3) 3_565 ?
Cu2 N3 1.845(7) . ?
Cu2 N2 1.843(7) . ?
Cu3 N4 1.873(7) . ?
Cu3 N5 1.864(7) . ?
Cu1 Cu1 2.906(4) 3_565 ?
Cu1 N6 1.857(8) . ?
Cu1 N1 1.849(7) . ?
N3 N4 1.360(11) . ?
N3 C2 1.348(10) . ?
N4 C4 1.348(13) . ?
N6 N5 1.364(11) . ?
N6 C35 1.335(11) . ?
N1 N2 1.392(8) . ?
N1 C24 1.345(12) . ?
N2 C26 1.338(12) . ?
N5 C21 1.342(12) . ?
N8 C20 1.446(10) . ?
N8 C19 1.384(16) . ?
N8 C18 1.369(15) . ?
O1 C6 1.201(14) . ?
O5 C29 1.203(13) . ?
N9 C28 1.399(13) . ?
N9 C29 1.400(13) . ?
N9 C25 1.429(8) . ?
O6 C28 1.200(12) . ?
O4 C18 1.212(15) . ?
O3 C19 1.212(14) . ?
C24 C25 1.384(13) . ?
C24 C23 1.471(13) . ?
C32 C32 1.421(13) 3_575 ?
C32 C33 1.420(14) . ?
C32 C31 1.413(15) . ?
C2 C1 1.469(13) . ?
C2 C3 1.368(14) . ?
N7 C7 1.414(18) . ?
N7 C3 1.440(10) . ?
N7 C6 1.398(14) . ?
O2 C7 1.205(16) . ?
C35 C20 1.390(15) 7_554 ?
C35 C36 1.497(15) . ?
C28 C33 1.494(10) . ?
C4 C5 1.500(16) . ?
C4 C3 1.369(14) . ?
C29 C31 1.499(10) . ?
C7 C9 1.507(13) . ?
C22 C21 1.503(14) . ?
C21 C20 1.360(13) 7_554 ?
C25 C26 1.395(13) . ?
C33 C34 1.343(15) . ?
C20 C35 1.390(15) 7 ?
C20 C21 1.360(13) 7 ?
C15 C14 1.407(15) . ?
C15 C16 1.406(17) . ?
C15 C10 1.422(10) . ?
C9 C8 1.38(2) . ?
C9 C10 1.394(16) . ?
C19 C14 1.494(12) . ?
C27 C26 1.496(12) . ?
C31 C30 1.361(15) . ?
C12 C13 1.411(13) . ?
C12 C11 1.370(15) . ?
C13 C14 1.396(17) . ?
C18 C16 1.501(14) . ?
C16 C17 1.343(19) . ?
C8 C17 1.415(17) . ?
C34 C30 1.402(12) 3_575 ?
C10 C11 1.413(15) . ?
C6 C11 1.479(11) . ?
C30 C34 1.402(12) 3_575 ?
C38 N10 1.274(5) . ?
C38 C39 1.276(5) . ?
N10 N10 1.47(3) 3_665 ?
N10 C37 1.275(4) . ?
C37 N11 1.276(5) . ?
N11 C39 1.275(5) . ?
N11 C40 1.337(5) . ?
C40 C41 1.401(5) . ?

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 Cu2 Cu2 108.8(3) . 3_565 ?
N2 Cu2 Cu2 77.9(3) . 3_565 ?
N2 Cu2 N3 172.7(4) . . ?
N5 Cu3 N4 174.5(4) . . ?
N6 Cu1 Cu1 108.6(3) . 3_565 ?
N1 Cu1 Cu1 79.5(3) . 3_565 ?
N1 Cu1 N6 171.5(5) . . ?
N4 N3 Cu2 121.9(5) . . ?
C2 N3 Cu2 130.3(7) . . ?
C2 N3 N4 107.7(7) . . ?
N3 N4 Cu3 118.6(5) . . ?
C4 N4 Cu3 132.2(7) . . ?
C4 N4 N3 109.2(7) . . ?
N5 N6 Cu1 120.4(5) . . ?
C35 N6 Cu1 130.3(7) . . ?
C35 N6 N5 109.1(8) . . ?
N2 N1 Cu1 118.4(6) . . ?
C24 N1 Cu1 131.8(6) . . ?
C24 N1 N2 108.5(8) . . ?
N1 N2 Cu2 118.9(6) . . ?
C26 N2 Cu2 131.8(6) . . ?
C26 N2 N1 108.6(8) . . ?
N6 N5 Cu3 120.8(5) . . ?
C21 N5 Cu3 131.3(7) . . ?
C21 N5 N6 107.8(7) . . ?
C19 N8 C20 117.5(9) . . ?
C18 N8 C20 117.1(9) . . ?
C18 N8 C19 125.4(7) . . ?
C28 N9 C29 126.2(6) . . ?
C28 N9 C25 116.6(7) . . ?
C29 N9 C25 117.2(8) . . ?
N1 C24 C25 107.6(7) . . ?
N1 C24 C23 123.3(8) . . ?
C25 C24 C23 129.1(8) . . ?
C33 C32 C32 118.4(12) . 3_575 ?
C31 C32 C32 118.3(11) . 3_575 ?
C31 C32 C33 123.2(7) . . ?
N3 C2 C1 122.5(8) . . ?
N3 C2 C3 108.0(8) . . ?
C3 C2 C1 129.5(7) . . ?
C7 N7 C3 116.0(9) . . ?
C6 N7 C7 125.9(8) . . ?
C6 N7 C3 117.7(9) . . ?
N6 C35 C20 107.3(8) . 7_554 ?
N6 C35 C36 122.3(9) . . ?
C20 C35 C36 130.4(8) 7_554 . ?
N9 C28 C33 116.9(8) . . ?
O6 C28 N9 120.9(7) . . ?
O6 C28 C33 122.2(9) . . ?
N4 C4 C5 123.2(9) . . ?
N4 C4 C3 107.1(9) . . ?
C3 C4 C5 129.8(10) . . ?
O5 C29 N9 122.4(7) . . ?
O5 C29 C31 121.3(9) . . ?
N9 C29 C31 116.3(9) . . ?
N7 C7 C9 115.3(10) . . ?
O2 C7 N7 122.3(10) . . ?
O2 C7 C9 122.4(13) . . ?
N5 C21 C22 121.0(9) . . ?
N5 C21 C20 108.6(9) . 7_554 ?
C20 C21 C22 130.2(9) 7_554 . ?
C24 C25 N9 126.1(8) . . ?
C24 C25 C26 107.8(6) . . ?
C26 C25 N9 125.9(8) . . ?
C32 C33 C28 118.0(9) . . ?
C34 C33 C32 120.8(7) . . ?
C34 C33 C28 121.2(8) . . ?
C35 C20 N8 124.1(8) 7 . ?
C21 C20 N8 128.7(9) 7 . ?
C21 C20 C35 107.1(7) 7 7 ?
C14 C15 C10 119.4(9) . . ?
C16 C15 C14 121.2(8) . . ?
C16 C15 C10 119.4(9) . . ?
C8 C9 C7 118.6(11) . . ?
C8 C9 C10 121.8(10) . . ?
C10 C9 C7 119.5(11) . . ?
N8 C19 C14 116.9(9) . . ?
O3 C19 N8 122.0(9) . . ?
O3 C19 C14 121.1(11) . . ?
C32 C31 C29 118.7(8) . . ?
C30 C31 C32 121.6(7) . . ?
C30 C31 C29 119.7(10) . . ?
C11 C12 C13 120.3(10) . . ?
C14 C13 C12 120.0(10) . . ?
C15 C14 C19 119.7(10) . . ?
C13 C14 C15 120.2(8) . . ?
C13 C14 C19 120.1(10) . . ?
N2 C26 C25 107.5(7) . . ?
N2 C26 C27 122.0(8) . . ?
C25 C26 C27 130.5(8) . . ?
N8 C18 C16 117.8(10) . . ?
O4 C18 N8 121.6(9) . . ?
O4 C18 C16 120.6(11) . . ?
C15 C16 C18 118.7(10) . . ?
C17 C16 C15 121.3(10) . . ?
C17 C16 C18 119.8(11) . . ?
C9 C8 C17 119.1(13) . . ?
C33 C34 C30 121.5(9) . 3_575 ?
C2 C3 N7 124.6(9) . . ?
C2 C3 C4 107.9(7) . . ?
C4 C3 N7 127.4(10) . . ?
C9 C10 C15 117.9(9) . . ?
C9 C10 C11 122.9(8) . . ?
C11 C10 C15 119.1(9) . . ?
O1 C6 N7 120.3(8) . . ?
O1 C6 C11 122.6(10) . . ?
N7 C6 C11 117.1(10) . . ?
C12 C11 C10 120.9(8) . . ?
C12 C11 C6 120.2(10) . . ?
C10 C11 C6 118.8(9) . . ?
C16 C17 C8 120.4(13) . . ?
C31 C30 C34 119.2(10) . 3_575 ?
N10 C38 C39 108.0 . . ?
C38 N10 N10 130(4) . 3_665 ?
C38 N10 C37 108.1 . . ?
C37 N10 N10 98(4) . 3_665 ?
N10 C37 N11 107.87(7) . . ?
C37 N11 C40 108.3 . . ?
C39 N11 C37 108.1 . . ?
C39 N11 C40 133.7 . . ?
N11 C39 C38 108.0 . . ?
N11 C40 C41 151.8 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
