# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 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_1-Mn3
_database_code_depnum_ccdc_archive 'CCDC 1496802'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2016-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        SuperNova
_chemical_formula_moiety         'C35 H41 Mn3 N5 O14'
_chemical_formula_sum            'C35 H41 Mn3 N5 O14'
_chemical_formula_weight         920.55
_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 0.0033 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'
Mn Mn 0.3368 0.7283 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y-1/2, -z-1/2'
7 '-x-1/2, y-1/2, z'
8 'x, -y, z-1/2'

_cell_length_a                   17.0744(3)
_cell_length_b                   20.5494(4)
_cell_length_c                   11.4918(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4032.12(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10560
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      28.7008
_cell_measurement_theta_min      2.9088
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            41863
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.76
_diffrn_reflns_theta_min         2.91
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00   13.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000 -150.0000 31

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00   20.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000  -60.0000 35

#__ type_ start__ end____ width___ exp.time_
  3 omega  -20.00    5.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.2686  -99.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega   -7.00   83.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405   38.0000    0.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   61.00   98.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405 -178.0000 -120.0000 37

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   61.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405  178.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
  7 omega   -4.00   84.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405   77.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
  8 omega   57.00   83.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405   57.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega  -53.00   47.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405  -38.0000 -180.0000 100

#__ type_ start__ end____ width___ exp.time_
 10 omega  -50.00   37.00   1.0000   17.0000
omega____ theta____ kappa____ phi______ frames
    -       19.4405  -57.0000  -30.0000 87
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0325170000
_diffrn_orient_matrix_UB_12      -0.0093626000
_diffrn_orient_matrix_UB_13      0.0345552000
_diffrn_orient_matrix_UB_21      0.0114203000
_diffrn_orient_matrix_UB_22      0.0330749000
_diffrn_orient_matrix_UB_23      0.0049598000
_diffrn_orient_matrix_UB_31      -0.0231723000
_diffrn_orient_matrix_UB_32      0.0031407000
_diffrn_orient_matrix_UB_33      0.0509208000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3796
_reflns_number_total             4995
_reflns_odcompleteness_completeness 99.74
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4995
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0625
_refine_ls_R_factor_gt           0.0418
_refine_ls_restrained_S_all      1.129
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0340P)²+2.7753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0947
_refine_ls_wR_factor_ref         0.1032
_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. 
;
_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, All C(H,H,H,H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 O6-H6
 0.85 with sigma of 0.01
 C18-H7
 1.875 with sigma of 0.02
 C17-H6
 1.869 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C14(H14)
3.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,
 H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Mn1 Mn 0.24304(2) 0.301873(17) 0.95985(3) 0.03001(11) Uani 1 d . . 1 . . .
Mn2 Mn 0.0000 0.24606(2) 0.7500 0.02794(13) Uani 1 d . . 2 S T P
O1 O 0.28882(10) 0.22424(8) 1.01095(16) 0.0392(4) Uani 1 d . . 1 . . .
O2 O 0.08682(9) 0.16964(8) 0.81783(15) 0.0343(4) Uani 1 d . . 1 . . .
O3 O 0.17781(9) 0.37500(8) 0.90949(15) 0.0346(4) Uani 1 d . . 1 . . .
O4 O 0.31739(10) 0.35582(9) 1.04082(15) 0.0383(4) Uani 1 d . . 1 . . .
O5 O 0.31640(10) 0.31036(9) 0.80735(16) 0.0428(4) Uani 1 d . . 1 . . .
O6 O 0.17442(13) 0.29856(10) 1.13673(17) 0.0512(5) Uani 1 d . . 1 D . .
O7 O 0.05671(10) 0.25068(10) 0.57728(16) 0.0452(5) Uani 1 d . . 1 D . .
N1 N 0.16313(10) 0.25320(9) 0.87893(17) 0.0285(4) Uani 1 d . . 1 . . .
N2 N 0.10602(11) 0.29258(9) 0.82916(17) 0.0294(4) Uani 1 d . . 1 . . .
N3 N 0.0000 0.36601(13) 0.7500 0.0278(6) Uani 1 d . . 2 S T P
C1 C 0.27038(14) 0.16274(12) 0.9849(2) 0.0320(5) Uani 1 d . . 1 . . .
C2 C 0.31844(15) 0.11422(13) 1.0325(2) 0.0411(6) Uani 1 d . . 1 . . .
H2 H 0.3600 0.1261 1.0804 0.049 Uiso 1 calc . . 1 R . .
C3 C 0.30532(17) 0.04956(14) 1.0098(3) 0.0475(7) Uani 1 d . . 1 . . .
H3 H 0.3381 0.0182 1.0420 0.057 Uiso 1 calc . . 1 R . .
C4 C 0.24362(16) 0.03065(14) 0.9394(3) 0.0483(7) Uani 1 d . . 1 . . .
H4 H 0.2356 -0.0131 0.9223 0.058 Uiso 1 calc . . 1 R . .
C5 C 0.19457(15) 0.07740(12) 0.8954(2) 0.0385(6) Uani 1 d . . 1 . . .
H5 H 0.1523 0.0645 0.8499 0.046 Uiso 1 calc . . 1 R . .
C6 C 0.20589(13) 0.14357(11) 0.9164(2) 0.0296(5) Uani 1 d . . 1 . . .
C7 C 0.14790(13) 0.18935(11) 0.8668(2) 0.0272(5) Uani 1 d . . 1 . . .
C8 C 0.11888(12) 0.35353(11) 0.8489(2) 0.0282(5) Uani 1 d . . 1 . . .
C9 C 0.05888(13) 0.39790(11) 0.7992(2) 0.0296(5) Uani 1 d . . 1 . . .
C10 C 0.06155(16) 0.46539(13) 0.8007(3) 0.0452(7) Uani 1 d . . 1 . . .
H10 H 0.1033 0.4875 0.8346 0.054 Uiso 1 calc . . 1 R . .
C11 C 0.0000 0.49858(19) 0.7500 0.0566(12) Uani 1 d . . 2 S T P
H11 H 0.0000 0.5438 0.7500 0.068 Uiso 1 calc . . 2 RS T P
C12 C 0.3929(2) 0.36887(19) 0.6731(3) 0.0673(10) Uani 1 d . . 1 . . .
H12A H 0.3966 0.3282 0.6325 0.101 Uiso 1 calc . . 1 GR . .
H12B H 0.4437 0.3888 0.6766 0.101 Uiso 1 calc . . 1 GR . .
H12C H 0.3574 0.3971 0.6326 0.101 Uiso 1 calc . . 1 GR . .
C13 C 0.36349(15) 0.35725(14) 0.7936(2) 0.0400(6) Uani 1 d . . 1 . . .
C14 C 0.39017(16) 0.39758(13) 0.8828(2) 0.0427(6) Uani 1 d . . 1 . . .
H14 H 0.4245 0.4307 0.8619 0.051 Uiso 1 calc . . 1 R . .
C15 C 0.37052(14) 0.39307(12) 0.9994(2) 0.0367(6) Uani 1 d . . 1 . . .
C16 C 0.4119(2) 0.43404(16) 1.0874(3) 0.0605(9) Uani 1 d . . 1 . . .
H16A H 0.3758 0.4648 1.1201 0.091 Uiso 1 calc . . 1 GR . .
H16B H 0.4542 0.4569 1.0506 0.091 Uiso 1 calc . . 1 GR . .
H16C H 0.4322 0.4067 1.1481 0.091 Uiso 1 calc . . 1 GR . .
C17 C 0.1446(2) 0.3538(2) 1.1924(3) 0.0785(11) Uani 1 d . . 1 D . .
H17A H 0.1168 0.3801 1.1370 0.118 Uiso 1 calc . . 1 GR . .
H17B H 0.1870 0.3785 1.2250 0.118 Uiso 1 calc . . 1 GR . .
H17C H 0.1095 0.3407 1.2534 0.118 Uiso 1 calc . . 1 GR . .
H6 H 0.189(3) 0.2702(12) 1.185(2) 0.118 Uiso 1 d . . 1 DR . .
H7 H 0.1053(7) 0.258(2) 0.577(3) 0.118 Uiso 1 d . . 1 DR . .
C18 C 0.02344(19) 0.26752(19) 0.4706(3) 0.0644(10) Uani 1 d . . 1 D . .
H18A H 0.0553 0.2509 0.4086 0.097 Uiso 1 calc . . 1 GR . .
H18B H 0.0202 0.3140 0.4646 0.097 Uiso 1 calc . . 1 GR . .
H18C H -0.0282 0.2492 0.4652 0.097 Uiso 1 calc . . 1 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
Mn1 O1 1.8711(17) . ?
Mn1 O3 1.9580(16) . ?
Mn1 O4 1.9251(17) . ?
Mn1 O5 2.1612(19) . ?
Mn1 O6 2.347(2) . ?
Mn1 N1 1.9305(19) . ?
Mn2 O2 2.2960(16) . ?
Mn2 O2 2.2960(16) 4_556 ?
Mn2 O7 2.2105(18) . ?
Mn2 O7 2.2105(18) 4_556 ?
Mn2 N2 2.2402(18) . ?
Mn2 N2 2.2402(18) 4_556 ?
Mn2 N3 2.465(3) . ?
O1 C1 1.336(3) . ?
O2 C7 1.252(3) . ?
O3 C8 1.301(3) . ?
O4 C15 1.279(3) . ?
O5 C13 1.265(3) . ?
O6 C17 1.399(4) . ?
O6 H6 0.845(10) . ?
O7 H7 0.845(10) . ?
O7 C18 1.394(4) . ?
N1 N2 1.390(3) . ?
N1 C7 1.345(3) . ?
N2 C8 1.292(3) . ?
N3 C9 1.326(3) . ?
N3 C9 1.326(3) 4_556 ?
C1 C2 1.402(3) . ?
C1 C6 1.410(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.371(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.394(3) . ?
C6 C7 1.480(3) . ?
C8 C9 1.486(3) . ?
C9 C10 1.388(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.382(3) . ?
C11 C10 1.382(3) 4_556 ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.492(4) . ?
C13 C14 1.395(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C15 C16 1.493(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?

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 Mn1 O3 169.99(7) . . ?
O1 Mn1 O4 93.66(8) . . ?
O1 Mn1 O5 94.66(8) . . ?
O1 Mn1 O6 84.95(8) . . ?
O1 Mn1 N1 90.27(8) . . ?
O3 Mn1 O5 91.61(7) . . ?
O3 Mn1 O6 89.67(7) . . ?
O4 Mn1 O3 94.36(7) . . ?
O4 Mn1 O5 87.90(7) . . ?
O4 Mn1 O6 85.83(8) . . ?
O4 Mn1 N1 175.72(8) . . ?
O5 Mn1 O6 173.68(7) . . ?
N1 Mn1 O3 81.56(7) . . ?
N1 Mn1 O5 93.49(8) . . ?
N1 Mn1 O6 92.83(8) . . ?
O2 Mn2 O2 93.69(8) . 4_556 ?
O2 Mn2 N3 133.16(4) 4_556 . ?
O2 Mn2 N3 133.16(4) . . ?
O7 Mn2 O2 92.95(7) . . ?
O7 Mn2 O2 92.95(7) 4_556 4_556 ?
O7 Mn2 O2 90.42(7) 4_556 . ?
O7 Mn2 O2 90.42(7) . 4_556 ?
O7 Mn2 O7 175.07(11) 4_556 . ?
O7 Mn2 N2 88.34(7) 4_556 . ?
O7 Mn2 N2 89.56(7) . . ?
O7 Mn2 N2 89.56(7) 4_556 4_556 ?
O7 Mn2 N2 88.34(7) . 4_556 ?
O7 Mn2 N3 87.54(6) . . ?
O7 Mn2 N3 87.54(6) 4_556 . ?
N2 Mn2 O2 162.08(6) . 4_556 ?
N2 Mn2 O2 68.42(6) . . ?
N2 Mn2 O2 68.42(6) 4_556 4_556 ?
N2 Mn2 O2 162.08(6) 4_556 . ?
N2 Mn2 N2 129.48(10) . 4_556 ?
N2 Mn2 N3 64.74(5) . . ?
N2 Mn2 N3 64.74(5) 4_556 . ?
C1 O1 Mn1 129.63(15) . . ?
C7 O2 Mn2 117.96(14) . . ?
C8 O3 Mn1 109.75(14) . . ?
C15 O4 Mn1 129.26(17) . . ?
C13 O5 Mn1 122.09(17) . . ?
Mn1 O6 H6 116(2) . . ?
C17 O6 Mn1 123.6(2) . . ?
C17 O6 H6 111.5(18) . . ?
Mn2 O7 H7 116(2) . . ?
C18 O7 Mn2 128.42(17) . . ?
C18 O7 H7 110.6(18) . . ?
N2 N1 Mn1 113.10(14) . . ?
C7 N1 Mn1 133.80(15) . . ?
C7 N1 N2 112.92(18) . . ?
N1 N2 Mn2 119.04(14) . . ?
C8 N2 Mn2 128.50(15) . . ?
C8 N2 N1 111.90(18) . . ?
C9 N3 Mn2 119.61(14) . . ?
C9 N3 Mn2 119.61(14) 4_556 . ?
C9 N3 C9 120.8(3) . 4_556 ?
O1 C1 C2 116.6(2) . . ?
O1 C1 C6 125.0(2) . . ?
C2 C1 C6 118.4(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(2) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.3(2) . . ?
C6 C5 H5 118.8 . . ?
C1 C6 C7 124.0(2) . . ?
C5 C6 C1 118.5(2) . . ?
C5 C6 C7 117.4(2) . . ?
O2 C7 N1 121.6(2) . . ?
O2 C7 C6 121.6(2) . . ?
N1 C7 C6 116.8(2) . . ?
O3 C8 C9 122.1(2) . . ?
N2 C8 O3 123.7(2) . . ?
N2 C8 C9 114.23(19) . . ?
N3 C9 C8 112.5(2) . . ?
N3 C9 C10 121.6(2) . . ?
C10 C9 C8 125.9(2) . . ?
C9 C10 H10 121.2 . . ?
C11 C10 C9 117.6(3) . . ?
C11 C10 H10 121.2 . . ?
C10 C11 C10 120.8(4) 4_556 . ?
C10 C11 H11 119.6 . . ?
C10 C11 H11 119.6 4_556 . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
O5 C13 C12 116.9(3) . . ?
O5 C13 C14 124.6(3) . . ?
C14 C13 C12 118.5(3) . . ?
C13 C14 H14 116.8 . . ?
C15 C14 C13 126.3(2) . . ?
C15 C14 H14 116.8 . . ?
O4 C15 C14 124.9(2) . . ?
O4 C15 C16 114.9(2) . . ?
C14 C15 C16 120.2(2) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 H17A 109.5 . . ?
O6 C17 H17B 109.5 . . ?
O6 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O7 C18 H18A 109.5 . . ?
O7 C18 H18B 109.5 . . ?
O7 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
Mn1 O1 C1 C2 176.75(18) . . . . ?
Mn1 O1 C1 C6 -4.8(4) . . . . ?
Mn1 O3 C8 N2 1.6(3) . . . . ?
Mn1 O3 C8 C9 179.76(17) . . . . ?
Mn1 O4 C15 C14 -6.3(4) . . . . ?
Mn1 O4 C15 C16 173.1(2) . . . . ?
Mn1 O5 C13 C12 -162.4(2) . . . . ?
Mn1 O5 C13 C14 18.6(4) . . . . ?
Mn1 N1 N2 Mn2 -172.55(9) . . . . ?
Mn1 N1 N2 C8 -0.4(2) . . . . ?
Mn1 N1 C7 O2 172.95(17) . . . . ?
Mn1 N1 C7 C6 -5.7(3) . . . . ?
Mn2 O2 C7 N1 -0.5(3) . . . . ?
Mn2 O2 C7 C6 178.07(16) . . . . ?
Mn2 N2 C8 O3 170.35(16) . . . . ?
Mn2 N2 C8 C9 -7.9(3) . . . . ?
Mn2 N3 C9 C8 0.2(2) . . . . ?
Mn2 N3 C9 C10 179.7(2) . . . . ?
O1 Mn1 O3 C8 -36.8(5) . . . . ?
O1 Mn1 O4 C15 112.1(2) . . . . ?
O1 Mn1 O5 C13 -116.8(2) . . . . ?
O1 Mn1 O6 C17 154.6(3) . . . . ?
O1 Mn1 N1 N2 175.19(16) . . . . ?
O1 Mn1 N1 C7 0.4(2) . . . . ?
O1 C1 C2 C3 -179.0(3) . . . . ?
O1 C1 C6 C5 179.2(2) . . . . ?
O1 C1 C6 C7 -2.1(4) . . . . ?
O2 Mn2 O2 C7 -179.4(2) 4_556 . . . ?
O2 Mn2 O7 C18 153.3(3) . . . . ?
O2 Mn2 O7 C18 59.6(3) 4_556 . . . ?
O2 Mn2 N2 N1 -5.9(3) 4_556 . . . ?
O2 Mn2 N2 N1 -2.62(15) . . . . ?
O2 Mn2 N2 C8 -173.3(2) . . . . ?
O2 Mn2 N2 C8 -176.59(19) 4_556 . . . ?
O2 Mn2 N3 C9 178.40(13) 4_556 . . . ?
O2 Mn2 N3 C9 -1.60(13) 4_556 . . 4_556 ?
O2 Mn2 N3 C9 178.40(13) . . . 4_556 ?
O2 Mn2 N3 C9 -1.60(13) . . . . ?
O3 Mn1 O1 C1 40.1(6) . . . . ?
O3 Mn1 O4 C15 -73.9(2) . . . . ?
O3 Mn1 O5 C13 71.0(2) . . . . ?
O3 Mn1 O6 C17 -33.8(2) . . . . ?
O3 Mn1 N1 N2 0.98(15) . . . . ?
O3 Mn1 N1 C7 -173.8(2) . . . . ?
O3 C8 C9 N3 -174.03(19) . . . . ?
O3 C8 C9 C10 6.5(4) . . . . ?
O4 Mn1 O1 C1 -176.7(2) . . . . ?
O4 Mn1 O3 C8 179.97(15) . . . . ?
O4 Mn1 O5 C13 -23.3(2) . . . . ?
O4 Mn1 O6 C17 60.6(2) . . . . ?
O4 Mn1 N1 N2 18.6(12) . . . . ?
O4 Mn1 N1 C7 -156.1(10) . . . . ?
O5 Mn1 O1 C1 -88.5(2) . . . . ?
O5 Mn1 O3 C8 91.96(15) . . . . ?
O5 Mn1 O4 C15 17.5(2) . . . . ?
O5 Mn1 O6 C17 67.9(7) . . . . ?
O5 Mn1 N1 N2 -90.13(15) . . . . ?
O5 Mn1 N1 C7 95.1(2) . . . . ?
O5 C13 C14 C15 0.4(5) . . . . ?
O6 Mn1 O1 C1 97.9(2) . . . . ?
O6 Mn1 O3 C8 -94.24(16) . . . . ?
O6 Mn1 O4 C15 -163.3(2) . . . . ?
O6 Mn1 O5 C13 -30.6(8) . . . . ?
O6 Mn1 N1 N2 90.23(15) . . . . ?
O6 Mn1 N1 C7 -84.5(2) . . . . ?
O7 Mn2 O2 C7 90.03(17) . . . . ?
O7 Mn2 O2 C7 -86.37(17) 4_556 . . . ?
O7 Mn2 O7 C18 -73.6(3) 4_556 . . . ?
O7 Mn2 N2 N1 -95.97(16) . . . . ?
O7 Mn2 N2 N1 88.49(16) 4_556 . . . ?
O7 Mn2 N2 C8 93.4(2) . . . . ?
O7 Mn2 N2 C8 -82.2(2) 4_556 . . . ?
O7 Mn2 N3 C9 86.66(13) 4_556 . . . ?
O7 Mn2 N3 C9 -93.34(13) . . . . ?
O7 Mn2 N3 C9 -93.34(13) 4_556 . . 4_556 ?
O7 Mn2 N3 C9 86.66(13) . . . 4_556 ?
N1 Mn1 O1 C1 5.0(2) . . . . ?
N1 Mn1 O3 C8 -1.33(15) . . . . ?
N1 Mn1 O4 C15 -91.4(11) . . . . ?
N1 Mn1 O5 C13 152.7(2) . . . . ?
N1 Mn1 O6 C17 -115.4(2) . . . . ?
N1 N2 C8 O3 -0.8(3) . . . . ?
N1 N2 C8 C9 -179.11(19) . . . . ?
N2 Mn2 O2 C7 -176.3(2) 4_556 . . . ?
N2 Mn2 O2 C7 1.67(16) . . . . ?
N2 Mn2 O7 C18 -8.8(3) 4_556 . . . ?
N2 Mn2 O7 C18 -138.3(3) . . . . ?
N2 Mn2 N2 N1 176.55(17) 4_556 . . . ?
N2 Mn2 N2 C8 5.91(19) 4_556 . . . ?
N2 Mn2 N3 C9 177.34(13) 4_556 . . . ?
N2 Mn2 N3 C9 -2.66(13) 4_556 . . 4_556 ?
N2 Mn2 N3 C9 -2.66(13) . . . . ?
N2 Mn2 N3 C9 177.34(13) . . . 4_556 ?
N2 N1 C7 O2 -1.8(3) . . . . ?
N2 N1 C7 C6 179.56(19) . . . . ?
N2 C8 C9 N3 4.3(3) . . . . ?
N2 C8 C9 C10 -175.2(3) . . . . ?
N3 Mn2 O2 C7 0.6(2) . . . . ?
N3 Mn2 O7 C18 -73.6(3) . . . . ?
N3 Mn2 N2 N1 176.55(17) . . . . ?
N3 Mn2 N2 C8 5.91(19) . . . . ?
N3 C9 C10 C11 0.7(4) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C6 C7 O2 -171.7(2) . . . . ?
C1 C6 C7 N1 7.0(3) . . . . ?
C2 C1 C6 C5 -2.4(4) . . . . ?
C2 C1 C6 C7 176.2(2) . . . . ?
C2 C3 C4 C5 -1.8(5) . . . . ?
C3 C4 C5 C6 1.8(4) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
C4 C5 C6 C7 -178.4(2) . . . . ?
C5 C6 C7 O2 7.0(3) . . . . ?
C5 C6 C7 N1 -174.4(2) . . . . ?
C6 C1 C2 C3 2.5(4) . . . . ?
C7 N1 N2 Mn2 3.3(2) . . . . ?
C7 N1 N2 C8 175.4(2) . . . . ?
C8 C9 C10 C11 -179.9(2) . . . . ?
C9 N3 C9 C8 -179.8(2) 4_556 . . . ?
C9 N3 C9 C10 -0.3(2) 4_556 . . . ?
C9 C10 C11 C10 -0.32(18) . . . 4_556 ?
C12 C13 C14 C15 -178.5(3) . . . . ?
C13 C14 C15 O4 -8.8(4) . . . . ?
C13 C14 C15 C16 171.8(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_4-Ni3
_database_code_depnum_ccdc_archive 'CCDC 1496805'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2016-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        SuperNova
_chemical_formula_moiety         'C43 H33 N9 Ni3 O8'
_chemical_formula_sum            'C43 H33 N9 Ni3 O8'
_chemical_formula_weight         979.91
_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 0.0033 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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x-1/2, y, -z-1/2'
7 'x, -y-1/2, z'
8 '-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.9052(2)
_cell_length_b                   25.3476(2)
_cell_length_c                   8.99870(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4084.09(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3681
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.6832
_cell_measurement_theta_min      2.9943
_exptl_absorpt_coefficient_mu    1.436
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'brownish red'
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33538
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.00
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3482
_reflns_number_total             3681
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.920
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3681
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0265
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0310P)²+5.1113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0703
_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. 
;
_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. Uiso/Uaniso restraints and constraints
Uanis(C21) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: C21(0.5) H21(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5) C25(0.5)
 H25(0.5)
4.a Riding coordinates:
 N5(N6,C21), N5(H21), C22(H22), C23(H23), C24(H24), C25(H25)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_site_symmetry_order
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Ni1 Ni 0.040839(14) 0.569068(10) 0.30731(3) 0.01928(9) Uani 1 d . . 1 . . .
Ni2 Ni 0.101577(19) 0.7500 0.34879(4) 0.01445(10) Uani 1 d . . 2 S T P
O1 O 0.17791(9) 0.46008(6) 0.56105(18) 0.0311(4) Uani 1 d . . 1 . . .
O2 O 0.11089(8) 0.53070(5) 0.40647(16) 0.0231(3) Uani 1 d . . 1 . . .
O3 O 0.16918(7) 0.69232(5) 0.44044(16) 0.0193(3) Uani 1 d . . 1 . . .
O4 O -0.03077(8) 0.61115(6) 0.21186(17) 0.0256(3) Uani 1 d . . 1 . . .
N1 N 0.08655(9) 0.63175(7) 0.34952(19) 0.0192(4) Uani 1 d . . 1 . . .
N2 N 0.05001(9) 0.67576(7) 0.28928(19) 0.0194(4) Uani 1 d . . 1 . . .
N3 N -0.00905(10) 0.50437(7) 0.2493(2) 0.0234(4) Uani 1 d . . 1 . . .
N4 N -0.02332(13) 0.7500 0.1805(3) 0.0171(5) Uani 1 d . . 2 S T P
N5 N 0.16478(9) 0.7500 0.14922(17) 0.0182(5) Uani 1 d . . 2 S T P
N6 N 0.03650(9) 0.7500 0.54292(17) 0.0270(6) Uani 1 d . . 2 RS T P
C21 C 0.07115(9) 0.7603 0.67806(17) 0.0201(9) Uani 0.50 d . . 1 R U .
H21 H 0.1143 0.7855 0.6661 0.024 Uiso 0.50 d . . 1 R . .
C1 C 0.16457(11) 0.54897(8) 0.4924(2) 0.0191(4) Uani 1 d . . 1 . . .
C2 C 0.20417(12) 0.51060(8) 0.5791(2) 0.0237(5) Uani 1 d . . 1 . . .
C3 C 0.26225(13) 0.52483(9) 0.6715(2) 0.0280(5) Uani 1 d . . 1 . . .
C4 C 0.28341(13) 0.57821(10) 0.6820(2) 0.0289(5) Uani 1 d . . 1 . . .
H4 H 0.3236 0.5881 0.7449 0.035 Uiso 1 calc . . 1 R . .
C5 C 0.24617(12) 0.61588(9) 0.6017(2) 0.0225(4) Uani 1 d . . 1 . . .
H5 H 0.2607 0.6518 0.6100 0.027 Uiso 1 calc . . 1 R . .
C6 C 0.18648(11) 0.60208(8) 0.5068(2) 0.0182(4) Uani 1 d . . 1 . . .
C7 C 0.14708(11) 0.64472(8) 0.4291(2) 0.0173(4) Uani 1 d . . 1 . . .
C8 C 0.20937(15) 0.42075(10) 0.6555(3) 0.0393(6) Uani 1 d . . 1 . . .
H8A H 0.2628 0.4171 0.6340 0.059 Uiso 1 calc . . 1 GR . .
H8B H 0.1843 0.3870 0.6379 0.059 Uiso 1 calc . . 1 GR . .
H8C H 0.2027 0.4311 0.7596 0.059 Uiso 1 calc . . 1 GR . .
C9 C -0.01094(11) 0.66046(8) 0.2221(2) 0.0209(4) Uani 1 d . . 1 . . .
C10 C -0.05961(11) 0.70437(8) 0.1710(2) 0.0187(4) Uani 1 d . . 1 . . .
C11 C -0.13555(12) 0.70235(9) 0.1364(2) 0.0230(5) Uani 1 d . . 1 . . .
H11 H -0.1610 0.6696 0.1272 0.028 Uiso 1 calc . . 1 R . .
C12 C -0.17263(16) 0.7500 0.1160(3) 0.0217(6) Uani 1 d . . 2 S T P
H12 H -0.2238 0.7500 0.0878 0.026 Uiso 1 calc . . 2 RS T P
C13 C 0.00880(14) 0.45789(9) 0.3113(3) 0.0295(5) Uani 1 d . . 1 . . .
H13 H 0.0448 0.4573 0.3888 0.035 Uiso 1 calc . . 1 R . .
C14 C -0.02336(15) 0.41055(10) 0.2664(3) 0.0381(6) Uani 1 d . . 1 . . .
H14 H -0.0094 0.3783 0.3125 0.046 Uiso 1 calc . . 1 R . .
C15 C -0.07561(15) 0.41102(10) 0.1547(3) 0.0391(6) Uani 1 d . . 1 . . .
H15 H -0.0978 0.3791 0.1212 0.047 Uiso 1 calc . . 1 R . .
C16 C -0.09528(14) 0.45880(10) 0.0919(3) 0.0390(6) Uani 1 d . . 1 . . .
H16 H -0.1319 0.4603 0.0156 0.047 Uiso 1 calc . . 1 R . .
C17 C -0.06110(13) 0.50433(9) 0.1414(3) 0.0314(5) Uani 1 d . . 1 . . .
H17 H -0.0749 0.5370 0.0975 0.038 Uiso 1 calc . . 1 R . .
C18 C 0.18393(12) 0.70496(9) 0.0820(2) 0.0257(5) Uani 1 d . . 1 . . .
H18 H 0.1730 0.6726 0.1307 0.031 Uiso 1 calc . . 1 R . .
C19 C 0.21888(14) 0.70318(10) -0.0551(3) 0.0365(6) Uani 1 d . . 1 . . .
H19 H 0.2310 0.6703 -0.0998 0.044 Uiso 1 calc . . 1 R . .
C20 C 0.2357(2) 0.7500 -0.1257(4) 0.0390(9) Uani 1 d . . 2 S T P
H20 H 0.2585 0.7500 -0.2210 0.047 Uiso 1 calc . . 2 RS T P
C22 C 0.0325(2) 0.7500 0.8085(4) 0.0483(11) Uani 1 d . . 2 S T P
H22 H 0.0502 0.7500 0.9047 0.058 Uiso 1 d . . 2 RS T P
C23 C -0.0405(3) 0.7337(3) 0.8082(5) 0.052(3) Uani 0.50 d . . 1 . . .
H23 H -0.0698 0.7437 0.8981 0.063 Uiso 0.50 d . . 1 R . .
C24 C -0.0735(3) 0.7215(3) 0.6756(6) 0.0542(17) Uani 0.50 d . . 1 . . .
H24 H -0.1180 0.7055 0.6846 0.065 Uiso 0.50 d . . 1 R . .
C25 C -0.0339(2) 0.7288(2) 0.5460(5) 0.0366(13) Uani 0.50 d . . 1 . . .
H25 H -0.0506 0.7100 0.4617 0.044 Uiso 0.50 d . . 1 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
Ni1 O2 1.8208(14) . ?
Ni1 O4 1.8761(15) . ?
Ni1 N1 1.8271(17) . ?
Ni1 N3 1.9389(18) . ?
Ni2 O3 2.0695(14) 7_575 ?
Ni2 O3 2.0695(14) . ?
Ni2 N2 2.1633(17) 7_575 ?
Ni2 N2 2.1633(17) . ?
Ni2 N5 2.1227(16) . ?
Ni2 N6 2.0999(16) . ?
O1 C2 1.374(3) . ?
O1 C8 1.426(3) . ?
O2 C1 1.318(3) . ?
O3 C7 1.274(2) . ?
O4 C9 1.302(2) . ?
N1 N2 1.402(2) . ?
N1 C7 1.340(3) . ?
N2 C9 1.306(3) . ?
N3 C13 1.342(3) . ?
N3 C17 1.346(3) . ?
N4 C10 1.329(2) . ?
N4 C10 1.329(2) 7_575 ?
N5 C18 1.336(2) . ?
N5 C18 1.336(2) 7_575 ?
N6 C21 1.3898 . ?
N6 C21 1.3898 7_575 ?
N6 C25 1.370(5) . ?
N6 C25 1.370(5) 7_575 ?
C21 H21 1.0086 . ?
C21 C22 1.387(4) 7_575 ?
C21 C22 1.387(4) . ?
C1 C2 1.434(3) . ?
C1 C6 1.408(3) . ?
C2 C3 1.379(3) . ?
C3 C4 1.408(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.412(3) . ?
C6 C7 1.468(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.487(3) . ?
C10 C11 1.396(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 C11 1.390(3) 7_575 ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.391(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.373(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C18 C19 1.384(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.379(3) . ?
C20 C19 1.379(3) 7_575 ?
C20 H20 0.9500 . ?
C22 C21 1.387(4) 7_575 ?
C22 H22 0.9217 . ?
C22 C23 1.371(6) . ?
C22 C23 1.371(6) 7_575 ?
C23 C22 1.371(6) 7_575 ?
C23 H23 0.9963 . ?
C23 C24 1.749(8) 7_575 ?
C23 C24 1.366(7) . ?
C24 C23 1.749(8) 7_575 ?
C24 H24 0.8978 . ?
C24 C25 1.858(8) 7_575 ?
C24 C25 1.377(7) . ?
C25 C24 1.858(8) 7_575 ?
C25 H25 0.9445 . ?

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 Ni1 O4 177.27(7) . . ?
O2 Ni1 N1 93.10(7) . . ?
O2 Ni1 N3 89.85(7) . . ?
O4 Ni1 N3 92.46(7) . . ?
N1 Ni1 O4 84.65(7) . . ?
N1 Ni1 N3 176.17(8) . . ?
O3 Ni2 O3 89.90(8) 7_575 . ?
O3 Ni2 N2 74.56(6) . . ?
O3 Ni2 N2 74.56(6) 7_575 7_575 ?
O3 Ni2 N2 164.32(6) 7_575 . ?
O3 Ni2 N2 164.32(6) . 7_575 ?
O3 Ni2 N5 91.45(5) . . ?
O3 Ni2 N5 91.45(5) 7_575 . ?
O3 Ni2 N6 89.60(5) . . ?
O3 Ni2 N6 89.60(5) 7_575 . ?
N2 Ni2 N2 120.88(9) . 7_575 ?
N5 Ni2 N2 91.03(5) . 7_575 ?
N5 Ni2 N2 91.03(5) . . ?
N6 Ni2 N2 88.23(5) . . ?
N6 Ni2 N2 88.23(5) . 7_575 ?
N6 Ni2 N5 178.51(9) . . ?
C2 O1 C8 116.48(19) . . ?
C1 O2 Ni1 127.04(13) . . ?
C7 O3 Ni2 117.10(12) . . ?
C9 O4 Ni1 109.07(13) . . ?
N2 N1 Ni1 113.74(12) . . ?
C7 N1 Ni1 133.37(14) . . ?
C7 N1 N2 112.87(16) . . ?
N1 N2 Ni2 113.41(12) . . ?
C9 N2 Ni2 136.83(14) . . ?
C9 N2 N1 109.40(17) . . ?
C13 N3 Ni1 121.40(16) . . ?
C13 N3 C17 117.6(2) . . ?
C17 N3 Ni1 120.92(15) . . ?
C10 N4 C10 120.9(3) . 7_575 ?
C18 N5 Ni2 121.30(11) . . ?
C18 N5 Ni2 121.30(11) 7_575 . ?
C18 N5 C18 117.3(2) . 7_575 ?
C21 N6 Ni2 118.7 . . ?
C21 N6 Ni2 118.7 7_575 . ?
C21 N6 C21 21.6 . 7_575 ?
C25 N6 Ni2 121.8(2) 7_575 . ?
C25 N6 Ni2 121.8(2) . . ?
C25 N6 C21 108.6(2) . 7_575 ?
C25 N6 C21 108.6(2) 7_575 . ?
C25 N6 C21 117.8(2) 7_575 7_575 ?
C25 N6 C21 117.8(2) . . ?
C25 N6 C25 46.3(4) . 7_575 ?
N6 C21 H21 111.6 . . ?
C22 C21 N6 118.85(17) 7_575 . ?
C22 C21 N6 118.85(17) . . ?
C22 C21 H21 126.2 . . ?
C22 C21 H21 126.2 7_575 . ?
C22 C21 C22 0.0(3) 7_575 . ?
O2 C1 C2 116.20(18) . . ?
O2 C1 C6 126.37(18) . . ?
C6 C1 C2 117.43(19) . . ?
O1 C2 C1 113.49(19) . . ?
O1 C2 C3 124.96(19) . . ?
C3 C2 C1 121.5(2) . . ?
C2 C3 C4 119.6(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 121.0(2) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.22(18) . . ?
C1 C6 C7 121.76(18) . . ?
C5 C6 C7 117.99(18) . . ?
O3 C7 N1 121.76(18) . . ?
O3 C7 C6 120.66(18) . . ?
N1 C7 C6 117.55(17) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 N2 123.06(18) . . ?
O4 C9 C10 122.46(18) . . ?
N2 C9 C10 114.23(18) . . ?
N4 C10 C9 110.19(18) . . ?
N4 C10 C11 121.5(2) . . ?
C11 C10 C9 127.78(19) . . ?
C10 C11 H11 121.2 . . ?
C12 C11 C10 117.6(2) . . ?
C12 C11 H11 121.2 . . ?
C11 C12 C11 120.6(3) . 7_575 ?
C11 C12 H12 119.7 7_575 . ?
C11 C12 H12 119.7 . . ?
N3 C13 H13 118.7 . . ?
N3 C13 C14 122.6(2) . . ?
C14 C13 H13 118.7 . . ?
C13 C14 H14 120.4 . . ?
C15 C14 C13 119.2(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.7(2) . . ?
C16 C15 H15 120.7 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.2(2) . . ?
C17 C16 H16 120.4 . . ?
N3 C17 C16 122.7(2) . . ?
N3 C17 H17 118.6 . . ?
C16 C17 H17 118.6 . . ?
N5 C18 H18 118.4 . . ?
N5 C18 C19 123.2(2) . . ?
C19 C18 H18 118.4 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(2) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 C19 118.7(3) . 7_575 ?
C19 C20 H20 120.7 7_575 . ?
C19 C20 H20 120.7 . . ?
C21 C22 C21 21.66(6) 7_575 . ?
C21 C22 H22 128.6 . . ?
C21 C22 H22 128.6 7_575 . ?
C23 C22 C21 122.0(3) . . ?
C23 C22 C21 114.7(3) . 7_575 ?
C23 C22 C21 122.0(3) 7_575 7_575 ?
C23 C22 C21 114.7(3) 7_575 . ?
C23 C22 H22 109.2 . . ?
C23 C22 H22 109.2 7_575 . ?
C23 C22 C23 35.1(6) . 7_575 ?
C22 C23 C22 0.0(3) 7_575 . ?
C22 C23 H23 115.0 . . ?
C22 C23 H23 115.0 7_575 . ?
C22 C23 C24 97.4(4) 7_575 7_575 ?
C22 C23 C24 97.4(4) . 7_575 ?
C24 C23 C22 118.8(4) . . ?
C24 C23 C22 118.8(4) . 7_575 ?
C24 C23 H23 102.2 7_575 . ?
C24 C23 H23 122.6 . . ?
C24 C23 C24 53.5(5) . 7_575 ?
C23 C24 C23 27.4(5) . 7_575 ?
C23 C24 H24 114.0 . . ?
C23 C24 H24 122.1 7_575 . ?
C23 C24 C25 103.3(5) . 7_575 ?
C23 C24 C25 119.1(5) . . ?
C23 C24 C25 81.9(4) 7_575 7_575 ?
C25 C24 C23 108.5(5) . 7_575 ?
C25 C24 H24 126.4 . . ?
C25 C24 H24 134.6 7_575 . ?
C25 C24 C25 35.1(4) . 7_575 ?
N6 C25 C24 122.9(4) . . ?
N6 C25 C24 95.6(3) . 7_575 ?
N6 C25 H25 118.3 . . ?
C24 C25 C24 50.3(5) . 7_575 ?
C24 C25 H25 116.7 . . ?
C24 C25 H25 136.5 7_575 . ?

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
Ni1 O2 C1 C2 169.12(14) . . . . ?
Ni1 O2 C1 C6 -10.9(3) . . . . ?
Ni1 O4 C9 N2 0.2(3) . . . . ?
Ni1 O4 C9 C10 -173.70(16) . . . . ?
Ni1 N1 N2 Ni2 177.21(8) . . . . ?
Ni1 N1 N2 C9 2.9(2) . . . . ?
Ni1 N1 C7 O3 178.74(15) . . . . ?
Ni1 N1 C7 C6 -2.8(3) . . . . ?
Ni1 N3 C13 C14 -176.61(19) . . . . ?
Ni1 N3 C17 C16 176.78(19) . . . . ?
Ni2 O3 C7 N1 6.2(2) . . . . ?
Ni2 O3 C7 C6 -172.26(13) . . . . ?
Ni2 N2 C9 O4 -174.38(15) . . . . ?
Ni2 N2 C9 C10 0.0(3) . . . . ?
Ni2 N5 C18 C19 173.70(18) . . . . ?
Ni2 N6 C21 C22 -167.12(8) . . . 7_575 ?
Ni2 N6 C21 C22 -167.12(8) . . . . ?
Ni2 N6 C25 C24 170.6(4) . . . . ?
Ni2 N6 C25 C24 -143.8(2) . . . 7_575 ?
O1 C2 C3 C4 -179.1(2) . . . . ?
O2 Ni1 O4 C9 35.6(15) . . . . ?
O2 Ni1 N1 N2 179.20(14) . . . . ?
O2 Ni1 N1 C7 -2.5(2) . . . . ?
O2 Ni1 N3 C13 11.89(18) . . . . ?
O2 Ni1 N3 C17 -165.74(18) . . . . ?
O2 C1 C2 O1 -1.6(3) . . . . ?
O2 C1 C2 C3 178.99(19) . . . . ?
O2 C1 C6 C5 -178.85(18) . . . . ?
O2 C1 C6 C7 3.3(3) . . . . ?
O3 Ni2 O3 C7 172.98(11) 7_575 . . . ?
O3 Ni2 N2 N1 -4.6(3) 7_575 . . . ?
O3 Ni2 N2 N1 3.23(12) . . . . ?
O3 Ni2 N2 C9 175.4(2) . . . . ?
O3 Ni2 N2 C9 167.5(2) 7_575 . . . ?
O3 Ni2 N5 C18 -136.59(16) . . . 7_575 ?
O3 Ni2 N5 C18 -46.65(16) 7_575 . . 7_575 ?
O3 Ni2 N5 C18 46.65(16) . . . . ?
O3 Ni2 N5 C18 136.59(16) 7_575 . . . ?
O3 Ni2 N6 C21 -57.29(4) 7_575 . . 7_575 ?
O3 Ni2 N6 C21 32.61(4) . . . 7_575 ?
O3 Ni2 N6 C21 57.29(4) . . . . ?
O3 Ni2 N6 C21 -32.61(4) 7_575 . . . ?
O3 Ni2 N6 C25 162.6(3) 7_575 . . . ?
O3 Ni2 N6 C25 107.5(3) 7_575 . . 7_575 ?
O3 Ni2 N6 C25 -107.5(3) . . . . ?
O3 Ni2 N6 C25 -162.6(3) . . . 7_575 ?
O4 Ni1 O2 C1 -25.1(15) . . . . ?
O4 Ni1 N1 N2 -2.34(14) . . . . ?
O4 Ni1 N1 C7 175.9(2) . . . . ?
O4 Ni1 N3 C13 -166.67(17) . . . . ?
O4 Ni1 N3 C17 15.70(18) . . . . ?
O4 C9 C10 N4 -173.8(2) . . . . ?
O4 C9 C10 C11 14.6(3) . . . . ?
N1 Ni1 O2 C1 9.17(17) . . . . ?
N1 Ni1 O4 C9 1.22(15) . . . . ?
N1 Ni1 N3 C13 152.3(11) . . . . ?
N1 Ni1 N3 C17 -25.3(12) . . . . ?
N1 N2 C9 O4 -2.0(3) . . . . ?
N1 N2 C9 C10 172.33(17) . . . . ?
N2 Ni2 O3 C7 165.4(2) 7_575 . . . ?
N2 Ni2 O3 C7 -4.90(14) . . . . ?
N2 Ni2 N2 N1 -173.72(8) 7_575 . . . ?
N2 Ni2 N2 C9 -1.6(3) 7_575 . . . ?
N2 Ni2 N5 C18 148.84(16) . . . 7_575 ?
N2 Ni2 N5 C18 -27.93(16) . . . . ?
N2 Ni2 N5 C18 -148.84(16) 7_575 . . . ?
N2 Ni2 N5 C18 27.93(16) 7_575 . . 7_575 ?
N2 Ni2 N6 C21 131.86(4) . . . . ?
N2 Ni2 N6 C21 -131.86(4) 7_575 . . 7_575 ?
N2 Ni2 N6 C21 107.17(4) . . . 7_575 ?
N2 Ni2 N6 C21 -107.17(4) 7_575 . . . ?
N2 Ni2 N6 C25 88.0(3) 7_575 . . . ?
N2 Ni2 N6 C25 -88.0(3) . . . 7_575 ?
N2 Ni2 N6 C25 -32.9(3) . . . . ?
N2 Ni2 N6 C25 32.9(3) 7_575 . . 7_575 ?
N2 N1 C7 O3 -3.0(3) . . . . ?
N2 N1 C7 C6 175.48(16) . . . . ?
N2 C9 C10 N4 11.7(3) . . . . ?
N2 C9 C10 C11 -159.8(2) . . . . ?
N3 Ni1 O2 C1 -173.28(16) . . . . ?
N3 Ni1 O4 C9 -176.25(14) . . . . ?
N3 Ni1 N1 N2 38.9(12) . . . . ?
N3 Ni1 N1 C7 -142.9(11) . . . . ?
N3 C13 C14 C15 -0.2(4) . . . . ?
N4 C10 C11 C12 -1.7(3) . . . . ?
N5 Ni2 O3 C7 -95.57(14) . . . . ?
N5 Ni2 N2 N1 94.45(13) . . . . ?
N5 Ni2 N2 C9 -93.4(2) . . . . ?
N5 Ni2 N6 C21 167.66(3) . . . 7_575 ?
N5 Ni2 N6 C21 -167.66(3) . . . . ?
N5 Ni2 N6 C25 27.5(3) . . . . ?
N5 Ni2 N6 C25 -27.5(3) . . . 7_575 ?
N5 C18 C19 C20 0.8(4) . . . . ?
N6 Ni2 O3 C7 83.38(14) . . . . ?
N6 Ni2 N2 N1 -86.84(13) . . . . ?
N6 Ni2 N2 C9 85.3(2) . . . . ?
N6 Ni2 N5 C18 -88.38(16) . . . . ?
N6 Ni2 N5 C18 88.38(16) . . . 7_575 ?
N6 C21 C22 C21 71.14(7) . . . 7_575 ?
N6 C21 C22 C23 -44.0(3) . . . 7_575 ?
N6 C21 C22 C23 -4.8(4) . . . . ?
C21 N6 C21 C22 -71.13(7) 7_575 . . 7_575 ?
C21 N6 C21 C22 -71.13(7) 7_575 . . . ?
C21 N6 C25 C24 27.0(6) 7_575 . . . ?
C21 N6 C25 C24 5.7(6) . . . . ?
C21 N6 C25 C24 51.2(3) . . . 7_575 ?
C21 N6 C25 C24 72.6(3) 7_575 . . 7_575 ?
C21 C22 C23 C22 0(100) . . . 7_575 ?
C21 C22 C23 C22 0(100) 7_575 . . 7_575 ?
C21 C22 C23 C24 -44.6(4) . . . 7_575 ?
C21 C22 C23 C24 -67.8(4) 7_575 . . 7_575 ?
C21 C22 C23 C24 7.5(8) . . . . ?
C21 C22 C23 C24 -15.7(7) 7_575 . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 C6 C7 O3 -178.01(18) . . . . ?
C1 C6 C7 N1 3.5(3) . . . . ?
C2 C1 C6 C5 1.1(3) . . . . ?
C2 C1 C6 C7 -176.74(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 C1 -0.5(3) . . . . ?
C4 C5 C6 C7 177.43(19) . . . . ?
C5 C6 C7 O3 4.1(3) . . . . ?
C5 C6 C7 N1 -174.37(18) . . . . ?
C6 C1 C2 O1 178.44(17) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C7 N1 N2 Ni2 -1.4(2) . . . . ?
C7 N1 N2 C9 -175.70(17) . . . . ?
C8 O1 C2 C1 -173.58(19) . . . . ?
C8 O1 C2 C3 5.8(3) . . . . ?
C9 C10 C11 C12 169.0(2) . . . . ?
C10 N4 C10 C9 -165.77(17) 7_575 . . . ?
C10 N4 C10 C11 6.4(4) 7_575 . . . ?
C10 C11 C12 C11 -2.9(4) . . . 7_575 ?
C13 N3 C17 C16 -0.9(4) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 N3 -0.1(4) . . . . ?
C17 N3 C13 C14 1.1(3) . . . . ?
C18 N5 C18 C19 -3.2(4) 7_575 . . . ?
C18 C19 C20 C19 1.7(5) . . . 7_575 ?
C22 C21 C22 C21 0(63) 7_575 . . 7_575 ?
C22 C21 C22 C23 0(3) 7_575 . . . ?
C22 C21 C22 C23 0(28) 7_575 . . 7_575 ?
C22 C23 C24 C23 -77.0(5) 7_575 . . 7_575 ?
C22 C23 C24 C23 -77.0(5) . . . 7_575 ?
C22 C23 C24 C25 -3.5(10) . . . . ?
C22 C23 C24 C25 -37.3(7) 7_575 . . 7_575 ?
C22 C23 C24 C25 -37.3(7) . . . 7_575 ?
C22 C23 C24 C25 -3.5(10) 7_575 . . . ?
C23 C22 C23 C22 0(100) 7_575 . . 7_575 ?
C23 C22 C23 C24 95.5(6) 7_575 . . . ?
C23 C22 C23 C24 43.4(3) 7_575 . . 7_575 ?
C23 C24 C25 N6 24.6(7) 7_575 . . . ?
C23 C24 C25 N6 -3.1(9) . . . . ?
C23 C24 C25 C24 -70.4(6) . . . 7_575 ?
C23 C24 C25 C24 -42.7(4) 7_575 . . 7_575 ?
C24 C23 C24 C23 0.000(7) 7_575 . . 7_575 ?
C24 C23 C24 C25 39.7(3) 7_575 . . 7_575 ?
C24 C23 C24 C25 73.5(6) 7_575 . . . ?
C25 N6 C21 C22 48.0(2) 7_575 . . . ?
C25 N6 C21 C22 -1.7(3) . . . 7_575 ?
C25 N6 C21 C22 48.0(2) 7_575 . . 7_575 ?
C25 N6 C21 C22 -1.7(3) . . . . ?
C25 N6 C25 C24 -84.0(5) 7_575 . . . ?
C25 N6 C25 C24 -38.5(3) 7_575 . . 7_575 ?
C25 C24 C25 N6 67.3(4) 7_575 . . . ?
C25 C24 C25 C24 0.000(4) 7_575 . . 7_575 ?

_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_5-Cu6
_database_code_depnum_ccdc_archive 'CCDC 1496806'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2016-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        SuperNova
_chemical_formula_moiety         'C62 H42 Cu6 N14 O12'
_chemical_formula_sum            'C62 H42 Cu6 N14 O12'
_chemical_formula_weight         1556.34
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.9690(6)
_cell_length_b                   14.4468(6)
_cell_length_c                   17.6248(9)
_cell_angle_alpha                89.892(4)
_cell_angle_beta                 73.514(4)
_cell_angle_gamma                82.879(4)
_cell_volume                     2898.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12237
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      28.5345
_cell_measurement_theta_min      2.9416
_exptl_absorpt_coefficient_mu    2.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'blackish green'
_exptl_crystal_colour_modifier   blackish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1564
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26818
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 15.9784
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -20.00   24.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00    8.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -99.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -49.00   45.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000 -180.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega   -1.00   89.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827   57.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  5 omega   65.00   96.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  178.0000  150.0000 31

#__ type_ start__ end____ width___ exp.time_
  6 omega  -47.00  -21.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega  -52.00   45.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -38.0000   60.0000 97

#__ type_ start__ end____ width___ exp.time_
  8 omega  -91.00  -12.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -      -20.2889  -57.0000 -180.0000 79

#__ type_ start__ end____ width___ exp.time_
  9 omega  -49.00   45.00   1.0000   10.5800
omega____ theta____ kappa____ phi______ frames
    -       21.3827  -57.0000  -60.0000 94
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0329542000
_diffrn_orient_matrix_UB_12      0.0317392000
_diffrn_orient_matrix_UB_13      -0.0247998000
_diffrn_orient_matrix_UB_21      0.0167155000
_diffrn_orient_matrix_UB_22      -0.0337139000
_diffrn_orient_matrix_UB_23      -0.0317154000
_diffrn_orient_matrix_UB_31      -0.0501841000
_diffrn_orient_matrix_UB_32      0.0175262000
_diffrn_orient_matrix_UB_33      -0.0119468000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8512
_reflns_number_total             10178
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         10178
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0327P)²+1.6866P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0809
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C34(H34),
 C35(H35), C36(H36), C41(H41), C42(H42), C43(H43), C48(H48), C49(H49), C50(H50),
  C51(H51), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
 C59(H59), C60(H60), C61(H61), C62(H62)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.71931(3) -0.01498(3) 0.48900(2) 0.03786(10) Uani 1 d . . .
Cu2 Cu 0.82648(3) 0.12003(3) 0.24882(2) 0.03638(10) Uani 1 d . . .
Cu3 Cu 0.92796(3) 0.16284(3) -0.01750(2) 0.03752(10) Uani 1 d . . .
Cu4 Cu 0.48240(3) 0.38018(3) 0.52506(2) 0.03743(10) Uani 1 d . . .
Cu5 Cu 0.77142(3) 0.38578(3) 0.29379(2) 0.03813(10) Uani 1 d . . .
Cu6 Cu 1.06098(3) 0.34431(3) 0.06167(2) 0.03801(10) Uani 1 d . . .
O1 O 0.6054(2) -0.09290(16) 0.48835(13) 0.0495(6) Uani 1 d . . .
O2 O 0.69505(19) 0.03871(16) 0.26571(12) 0.0449(5) Uani 1 d . . .
O3 O 0.83785(18) 0.07145(16) 0.47916(12) 0.0442(5) Uani 1 d . . .
O4 O 1.11132(17) 0.30500(16) 0.15681(12) 0.0441(5) Uani 1 d . . .
O5 O 0.72677(17) 0.43602(14) 0.19952(11) 0.0386(5) Uani 1 d . . .
O6 O 0.99474(19) 0.38100(17) -0.02078(12) 0.0516(6) Uani 1 d . . .
O7 O 0.54126(18) 0.41546(16) 0.60793(12) 0.0446(5) Uani 1 d . . .
O8 O 0.81644(17) 0.41096(15) 0.39092(11) 0.0405(5) Uani 1 d . . .
O9 O 0.44106(17) 0.34010(15) 0.42974(11) 0.0412(5) Uani 1 d . . .
O10 O 0.76983(18) 0.21862(14) 0.03950(11) 0.0393(5) Uani 1 d . . .
O11 O 0.99690(17) 0.07422(14) 0.18799(11) 0.0384(5) Uani 1 d . . .
O12 O 1.08240(19) 0.10697(17) -0.06305(12) 0.0490(6) Uani 1 d . . .
N1 N 0.7365(2) 0.01651(18) 0.38241(14) 0.0384(6) Uani 1 d . . .
N2 N 0.8114(2) 0.08432(18) 0.35632(14) 0.0372(6) Uani 1 d . . .
N3 N 0.94470(19) 0.21877(16) 0.32017(13) 0.0315(5) Uani 1 d . . .
N4 N 0.9203(2) 0.36160(18) 0.21596(13) 0.0360(6) Uani 1 d . . .
N5 N 0.9193(2) 0.38666(17) 0.13978(13) 0.0344(6) Uani 1 d . . .
N6 N 0.7192(2) -0.04963(17) 0.59781(15) 0.0399(6) Uani 1 d . . .
N7 N 1.2140(2) 0.29004(18) -0.01052(15) 0.0406(6) Uani 1 d . . .
N8 N 0.6256(2) 0.39417(18) 0.44859(14) 0.0384(6) Uani 1 d . . .
N9 N 0.6269(2) 0.37137(18) 0.37159(14) 0.0380(6) Uani 1 d . . .
N10 N 0.6281(2) 0.26697(16) 0.24279(13) 0.0321(5) Uani 1 d . . .
N11 N 0.8295(2) 0.16778(17) 0.14611(13) 0.0341(5) Uani 1 d . . .
N12 N 0.9347(2) 0.13875(17) 0.08732(13) 0.0350(6) Uani 1 d . . .
N13 N 0.3277(2) 0.36229(18) 0.59839(14) 0.0400(6) Uani 1 d . . .
N14 N 0.9039(2) 0.18721(18) -0.12441(15) 0.0436(6) Uani 1 d . . .
C1 C 0.5579(3) -0.1055(2) 0.43127(19) 0.0400(7) Uani 1 d . . .
C2 C 0.4640(3) -0.1597(2) 0.4479(2) 0.0455(8) Uani 1 d . . .
H2 H 0.4365 -0.1822 0.4998 0.055 Uiso 1 calc . . R
C3 C 0.4112(3) -0.1810(2) 0.3918(2) 0.0498(8) Uani 1 d . . .
H3 H 0.3486 -0.2180 0.4049 0.060 Uiso 1 calc . . R
C4 C 0.4484(3) -0.1489(3) 0.3166(2) 0.0547(9) Uani 1 d . . .
H4 H 0.4135 -0.1654 0.2772 0.066 Uiso 1 calc . . R
C5 C 0.5367(3) -0.0927(2) 0.29859(19) 0.0486(8) Uani 1 d . . .
H5 H 0.5607 -0.0697 0.2467 0.058 Uiso 1 calc . . R
C6 C 0.5919(3) -0.0686(2) 0.35434(18) 0.0382(7) Uani 1 d . . .
C7 C 0.6779(3) -0.0014(2) 0.33179(17) 0.0357(7) Uani 1 d . . .
C8 C 0.8586(2) 0.1083(2) 0.41072(16) 0.0350(7) Uani 1 d . . .
C9 C 0.9387(2) 0.1799(2) 0.39037(16) 0.0353(7) Uani 1 d . . .
C10 C 1.0053(3) 0.2031(2) 0.43824(19) 0.0453(8) Uani 1 d . . .
H10 H 0.9955 0.1774 0.4890 0.054 Uiso 1 calc . . R
C11 C 1.0860(3) 0.2642(3) 0.4109(2) 0.0520(9) Uani 1 d . . .
H11 H 1.1333 0.2808 0.4425 0.062 Uiso 1 calc . . R
C12 C 1.0980(3) 0.3011(2) 0.33731(19) 0.0443(8) Uani 1 d . . .
H12 H 1.1555 0.3413 0.3163 0.053 Uiso 1 calc . . R
C13 C 1.0236(2) 0.2776(2) 0.29488(17) 0.0337(7) Uani 1 d . . .
C14 C 1.0219(2) 0.3181(2) 0.21762(17) 0.0336(7) Uani 1 d . . .
C15 C 0.8131(2) 0.4220(2) 0.13621(17) 0.0328(6) Uani 1 d . . .
C16 C 0.7984(2) 0.44511(19) 0.05842(17) 0.0331(6) Uani 1 d . . .
C17 C 0.6877(3) 0.4875(2) 0.05594(19) 0.0443(8) Uani 1 d . . .
H17 H 0.6267 0.4995 0.1042 0.053 Uiso 1 calc . . R
C18 C 0.6642(3) 0.5124(2) -0.0137(2) 0.0512(9) Uani 1 d . . .
H18 H 0.5879 0.5400 -0.0138 0.061 Uiso 1 calc . . R
C19 C 0.7538(3) 0.4964(2) -0.0836(2) 0.0521(9) Uani 1 d . . .
H19 H 0.7395 0.5143 -0.1323 0.063 Uiso 1 calc . . R
C20 C 0.8628(3) 0.4551(2) -0.08326(19) 0.0478(8) Uani 1 d . . .
H20 H 0.9231 0.4463 -0.1321 0.057 Uiso 1 calc . . R
C21 C 0.8894(3) 0.4252(2) -0.01351(17) 0.0383(7) Uani 1 d . . .
C22 C 0.6317(3) -0.0922(2) 0.6430(2) 0.0491(8) Uani 1 d . . .
H22 H 0.5733 -0.1090 0.6206 0.059 Uiso 1 calc . . R
C23 C 0.6232(4) -0.1123(3) 0.7200(2) 0.0635(11) Uani 1 d . . .
H23 H 0.5581 -0.1401 0.7511 0.076 Uiso 1 calc . . R
C24 C 0.7091(4) -0.0919(3) 0.7517(2) 0.0669(11) Uani 1 d . . .
H24 H 0.7060 -0.1074 0.8046 0.080 Uiso 1 calc . . R
C25 C 0.8009(4) -0.0485(3) 0.7060(2) 0.0575(10) Uani 1 d . . .
H25 H 0.8622 -0.0342 0.7266 0.069 Uiso 1 calc . . R
C26 C 0.8011(3) -0.0265(2) 0.63017(19) 0.0468(8) Uani 1 d . . .
H26 H 0.8615 0.0063 0.5995 0.056 Uiso 1 calc . . R
C27 C 1.2992(3) 0.2483(3) 0.0171(2) 0.0521(9) Uani 1 d . . .
H27 H 1.2830 0.2410 0.0726 0.063 Uiso 1 calc . . R
C28 C 1.4087(3) 0.2154(3) -0.0301(2) 0.0644(11) Uani 1 d . . .
H28 H 1.4672 0.1864 -0.0078 0.077 Uiso 1 calc . . R
C29 C 1.4323(3) 0.2250(3) -0.1099(2) 0.0735(12) Uani 1 d . . .
H29 H 1.5080 0.2035 -0.1442 0.088 Uiso 1 calc . . R
C30 C 1.3451(4) 0.2661(3) -0.1396(2) 0.0801(14) Uani 1 d . . .
H30 H 1.3590 0.2732 -0.1950 0.096 Uiso 1 calc . . R
C31 C 1.2369(3) 0.2968(3) -0.0880(2) 0.0609(10) Uani 1 d . . .
H31 H 1.1762 0.3241 -0.1090 0.073 Uiso 1 calc . . R
C32 C 0.6501(3) 0.4265(2) 0.60326(17) 0.0362(7) Uani 1 d . . .
C33 C 0.6783(3) 0.4377(2) 0.67481(18) 0.0473(8) Uani 1 d . . .
H33 H 0.6188 0.4352 0.7234 0.057 Uiso 1 calc . . R
C34 C 0.7883(3) 0.4521(3) 0.6766(2) 0.0530(9) Uani 1 d . . .
H34 H 0.8036 0.4594 0.7261 0.064 Uiso 1 calc . . R
C35 C 0.8771(3) 0.4560(3) 0.6075(2) 0.0539(9) Uani 1 d . . .
H35 H 0.9530 0.4673 0.6089 0.065 Uiso 1 calc . . R
C36 C 0.8538(3) 0.4434(2) 0.53677(19) 0.0454(8) Uani 1 d . . .
H36 H 0.9153 0.4452 0.4891 0.054 Uiso 1 calc . . R
C37 C 0.7429(3) 0.4280(2) 0.53218(17) 0.0345(7) Uani 1 d . . .
C38 C 0.7294(2) 0.4114(2) 0.45371(16) 0.0335(6) Uani 1 d . . .
C39 C 0.5287(2) 0.3421(2) 0.36859(17) 0.0353(7) Uani 1 d . . .
C40 C 0.5272(2) 0.3120(2) 0.28884(17) 0.0334(6) Uani 1 d . . .
C41 C 0.4284(3) 0.3364(2) 0.26317(19) 0.0435(8) Uani 1 d . . .
H41 H 0.3569 0.3652 0.2985 0.052 Uiso 1 calc . . R
C42 C 0.4370(3) 0.3176(2) 0.1848(2) 0.0478(8) Uani 1 d . . .
H42 H 0.3713 0.3334 0.1651 0.057 Uiso 1 calc . . R
C43 C 0.5415(3) 0.2759(2) 0.13599(19) 0.0441(8) Uani 1 d . . .
H43 H 0.5501 0.2646 0.0814 0.053 Uiso 1 calc . . R
C44 C 0.6349(3) 0.2504(2) 0.16712(17) 0.0333(6) Uani 1 d . . .
C45 C 0.7500(3) 0.2096(2) 0.11434(16) 0.0331(6) Uani 1 d . . .
C46 C 1.0161(2) 0.09027(19) 0.11464(17) 0.0325(6) Uani 1 d . . .
C47 C 1.1290(2) 0.0549(2) 0.05676(17) 0.0341(7) Uani 1 d . . .
C48 C 1.2164(3) 0.0086(2) 0.08664(19) 0.0407(7) Uani 1 d . . .
H48 H 1.1996 0.0013 0.1422 0.049 Uiso 1 calc . . R
C49 C 1.3252(3) -0.0267(2) 0.0392(2) 0.0514(9) Uani 1 d . . .
H49 H 1.3832 -0.0564 0.0616 0.062 Uiso 1 calc . . R
C50 C 1.3492(3) -0.0185(2) -0.0414(2) 0.0529(9) Uani 1 d . . .
H50 H 1.4240 -0.0434 -0.0750 0.063 Uiso 1 calc . . R
C51 C 1.2656(3) 0.0255(2) -0.07368(19) 0.0470(8) Uani 1 d . . .
H51 H 1.2836 0.0293 -0.1296 0.056 Uiso 1 calc . . R
C52 C 1.1539(3) 0.0651(2) -0.02609(18) 0.0385(7) Uani 1 d . . .
C53 C 0.2513(3) 0.3186(3) 0.5741(2) 0.0623(11) Uani 1 d . . .
H53 H 0.2732 0.2945 0.5210 0.075 Uiso 1 calc . . R
C54 C 0.1422(3) 0.3071(3) 0.6229(2) 0.0781(14) Uani 1 d . . .
H54 H 0.0902 0.2749 0.6041 0.094 Uiso 1 calc . . R
C55 C 0.1099(3) 0.3425(3) 0.6984(2) 0.0642(11) Uani 1 d . . .
H55 H 0.0340 0.3370 0.7327 0.077 Uiso 1 calc . . R
C56 C 0.1868(3) 0.3856(2) 0.7242(2) 0.0517(9) Uani 1 d . . .
H56 H 0.1662 0.4099 0.7771 0.062 Uiso 1 calc . . R
C57 C 0.2957(3) 0.3940(2) 0.67289(18) 0.0437(8) Uani 1 d . . .
H57 H 0.3498 0.4236 0.6917 0.052 Uiso 1 calc . . R
C58 C 0.8069(3) 0.2387(3) -0.1317(2) 0.0536(9) Uani 1 d . . .
H58 H 0.7536 0.2704 -0.0860 0.064 Uiso 1 calc . . R
C59 C 0.7818(4) 0.2473(3) -0.2031(2) 0.0675(11) Uani 1 d . . .
H59 H 0.7123 0.2845 -0.2065 0.081 Uiso 1 calc . . R
C60 C 0.8582(4) 0.2014(3) -0.2693(2) 0.0715(12) Uani 1 d . . .
H60 H 0.8426 0.2059 -0.3192 0.086 Uiso 1 calc . . R
C61 C 0.9566(4) 0.1495(3) -0.2617(2) 0.0648(11) Uani 1 d . . .
H61 H 1.0108 0.1169 -0.3066 0.078 Uiso 1 calc . . R
C62 C 0.9778(3) 0.1440(2) -0.18949(19) 0.0522(9) Uani 1 d . . .
H62 H 1.0478 0.1081 -0.1855 0.063 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.875(2) . ?
Cu1 O3 1.975(2) . ?
Cu1 N1 1.892(2) . ?
Cu1 N6 1.981(2) . ?
Cu2 O2 2.033(2) . ?
Cu2 O11 2.043(2) . ?
Cu2 N2 1.927(2) . ?
Cu2 N11 1.928(2) . ?
Cu3 O10 1.946(2) . ?
Cu3 O12 1.872(2) . ?
Cu3 N12 1.902(2) . ?
Cu3 N14 2.010(2) . ?
Cu4 O7 1.888(2) . ?
Cu4 O9 1.987(2) . ?
Cu4 N8 1.889(2) . ?
Cu4 N13 1.981(2) . ?
Cu5 O5 1.9941(19) . ?
Cu5 O8 1.982(2) . ?
Cu5 N4 1.907(2) . ?
Cu5 N9 1.913(2) . ?
Cu6 O4 1.996(2) . ?
Cu6 O6 1.889(2) . ?
Cu6 N5 1.888(2) . ?
Cu6 N7 1.978(2) . ?
O1 C1 1.311(4) . ?
O2 C7 1.275(3) . ?
O3 C8 1.288(3) . ?
O4 C14 1.277(3) . ?
O5 C15 1.284(3) . ?
O6 C21 1.313(4) . ?
O7 C32 1.312(3) . ?
O8 C38 1.286(3) . ?
O9 C39 1.276(3) . ?
O10 C45 1.282(3) . ?
O11 C46 1.273(3) . ?
O12 C52 1.308(4) . ?
N1 N2 1.399(3) . ?
N1 C7 1.325(4) . ?
N2 C8 1.309(3) . ?
N3 C9 1.345(3) . ?
N3 C13 1.330(4) . ?
N4 N5 1.393(3) . ?
N4 C14 1.306(4) . ?
N5 C15 1.329(4) . ?
N6 C22 1.339(4) . ?
N6 C26 1.340(4) . ?
N7 C27 1.330(4) . ?
N7 C31 1.320(4) . ?
N8 N9 1.393(3) . ?
N8 C38 1.325(4) . ?
N9 C39 1.312(4) . ?
N10 C40 1.338(4) . ?
N10 C44 1.334(4) . ?
N11 N12 1.402(3) . ?
N11 C45 1.320(4) . ?
N12 C46 1.329(4) . ?
N13 C53 1.336(4) . ?
N13 C57 1.324(4) . ?
N14 C58 1.336(4) . ?
N14 C62 1.333(4) . ?
C1 C2 1.412(4) . ?
C1 C6 1.424(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.372(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.377(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(4) . ?
C6 C7 1.474(4) . ?
C8 C9 1.472(4) . ?
C9 C10 1.382(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.374(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 C14 1.486(4) . ?
C15 C16 1.464(4) . ?
C16 C17 1.402(4) . ?
C16 C21 1.420(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.372(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.368(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.409(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.363(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.372(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.365(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.364(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.375(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.409(4) . ?
C32 C37 1.421(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.367(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.370(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.397(4) . ?
C37 C38 1.461(4) . ?
C39 C40 1.478(4) . ?
C40 C41 1.389(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.368(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(4) . ?
C44 C45 1.478(4) . ?
C46 C47 1.476(4) . ?
C47 C48 1.399(4) . ?
C47 C52 1.416(4) . ?
C48 H48 0.9500 . ?
C48 C49 1.369(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.374(5) . ?
C50 H50 0.9500 . ?
C50 C51 1.375(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.412(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(5) . ?
C54 H54 0.9500 . ?
C54 C55 1.358(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.350(5) . ?
C56 H56 0.9500 . ?
C56 C57 1.378(4) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.377(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.373(6) . ?
C60 H60 0.9500 . ?
C60 C61 1.354(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.367(5) . ?
C62 H62 0.9500 . ?

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 O3 174.18(9) . . ?
O1 Cu1 N1 92.37(10) . . ?
O1 Cu1 N6 91.82(10) . . ?
O3 Cu1 N6 93.98(9) . . ?
N1 Cu1 O3 81.89(9) . . ?
N1 Cu1 N6 174.09(11) . . ?
O2 Cu2 O11 123.04(9) . . ?
N2 Cu2 O2 79.48(9) . . ?
N2 Cu2 O11 105.06(9) . . ?
N2 Cu2 N11 173.68(11) . . ?
N11 Cu2 O2 100.74(9) . . ?
N11 Cu2 O11 80.19(9) . . ?
O10 Cu3 N14 93.63(10) . . ?
O12 Cu3 O10 174.62(8) . . ?
O12 Cu3 N12 93.09(10) . . ?
O12 Cu3 N14 91.75(10) . . ?
N12 Cu3 O10 81.54(9) . . ?
N12 Cu3 N14 174.38(11) . . ?
O7 Cu4 O9 172.91(8) . . ?
O7 Cu4 N8 91.46(9) . . ?
O7 Cu4 N13 93.02(10) . . ?
N8 Cu4 O9 81.79(9) . . ?
N8 Cu4 N13 175.51(10) . . ?
N13 Cu4 O9 93.72(9) . . ?
O8 Cu5 O5 148.13(9) . . ?
N4 Cu5 O5 80.55(9) . . ?
N4 Cu5 O8 102.29(9) . . ?
N4 Cu5 N9 163.35(11) . . ?
N9 Cu5 O5 105.76(9) . . ?
N9 Cu5 O8 80.64(9) . . ?
O6 Cu6 O4 173.15(9) . . ?
O6 Cu6 N7 94.44(10) . . ?
N5 Cu6 O4 81.86(9) . . ?
N5 Cu6 O6 91.84(9) . . ?
N5 Cu6 N7 173.16(10) . . ?
N7 Cu6 O4 91.73(9) . . ?
C1 O1 Cu1 127.46(19) . . ?
C7 O2 Cu2 111.57(18) . . ?
C8 O3 Cu1 109.67(18) . . ?
C14 O4 Cu6 108.47(18) . . ?
C15 O5 Cu5 111.59(18) . . ?
C21 O6 Cu6 127.11(19) . . ?
C32 O7 Cu4 127.25(18) . . ?
C38 O8 Cu5 111.98(18) . . ?
C39 O9 Cu4 109.58(18) . . ?
C45 O10 Cu3 111.20(18) . . ?
C46 O11 Cu2 110.78(17) . . ?
C52 O12 Cu3 126.92(19) . . ?
N2 N1 Cu1 113.64(17) . . ?
C7 N1 Cu1 132.4(2) . . ?
C7 N1 N2 113.0(2) . . ?
N1 N2 Cu2 114.27(17) . . ?
C8 N2 Cu2 133.8(2) . . ?
C8 N2 N1 111.9(2) . . ?
C13 N3 C9 117.5(2) . . ?
N5 N4 Cu5 114.50(17) . . ?
C14 N4 Cu5 133.0(2) . . ?
C14 N4 N5 112.2(2) . . ?
N4 N5 Cu6 113.39(17) . . ?
C15 N5 Cu6 133.0(2) . . ?
C15 N5 N4 112.5(2) . . ?
C22 N6 Cu1 120.0(2) . . ?
C22 N6 C26 118.1(3) . . ?
C26 N6 Cu1 121.8(2) . . ?
C27 N7 Cu6 121.4(2) . . ?
C31 N7 Cu6 121.2(2) . . ?
C31 N7 C27 117.4(3) . . ?
N9 N8 Cu4 113.57(18) . . ?
C38 N8 Cu4 133.1(2) . . ?
C38 N8 N9 112.8(2) . . ?
N8 N9 Cu5 113.81(18) . . ?
C39 N9 Cu5 133.8(2) . . ?
C39 N9 N8 112.3(2) . . ?
C44 N10 C40 117.3(2) . . ?
N12 N11 Cu2 113.55(17) . . ?
C45 N11 Cu2 134.9(2) . . ?
C45 N11 N12 110.5(2) . . ?
N11 N12 Cu3 114.10(17) . . ?
C46 N12 Cu3 131.7(2) . . ?
C46 N12 N11 113.7(2) . . ?
C53 N13 Cu4 121.0(2) . . ?
C57 N13 Cu4 121.3(2) . . ?
C57 N13 C53 117.6(3) . . ?
C58 N14 Cu3 121.1(2) . . ?
C62 N14 Cu3 120.8(2) . . ?
C62 N14 C58 117.7(3) . . ?
O1 C1 C2 117.0(3) . . ?
O1 C1 C6 125.7(3) . . ?
C2 C1 C6 117.2(3) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.3(3) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 120.2 . . ?
C3 C4 C5 119.5(3) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C7 123.2(3) . . ?
C5 C6 C1 118.7(3) . . ?
C5 C6 C7 118.0(3) . . ?
O2 C7 N1 120.9(3) . . ?
O2 C7 C6 121.0(3) . . ?
N1 C7 C6 118.1(3) . . ?
O3 C8 N2 122.6(3) . . ?
O3 C8 C9 120.4(2) . . ?
N2 C8 C9 117.0(2) . . ?
N3 C9 C8 114.6(2) . . ?
N3 C9 C10 122.6(3) . . ?
C10 C9 C8 122.8(3) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 C9 118.6(3) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.7(3) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 121.1 . . ?
C11 C12 C13 117.9(3) . . ?
C13 C12 H12 121.1 . . ?
N3 C13 C12 123.5(3) . . ?
N3 C13 C14 113.5(2) . . ?
C12 C13 C14 123.0(3) . . ?
O4 C14 N4 123.4(3) . . ?
O4 C14 C13 121.7(3) . . ?
N4 C14 C13 114.7(2) . . ?
O5 C15 N5 120.5(3) . . ?
O5 C15 C16 121.5(3) . . ?
N5 C15 C16 118.0(2) . . ?
C17 C16 C15 117.4(3) . . ?
C17 C16 C21 119.2(3) . . ?
C21 C16 C15 123.3(3) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(3) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 H18 120.7 . . ?
C17 C18 C19 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 118.6 . . ?
C19 C20 C21 122.7(3) . . ?
C21 C20 H20 118.6 . . ?
O6 C21 C16 126.0(3) . . ?
O6 C21 C20 117.5(3) . . ?
C20 C21 C16 116.5(3) . . ?
N6 C22 H22 118.7 . . ?
N6 C22 C23 122.5(3) . . ?
C23 C22 H22 118.7 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(4) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.3(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.4(3) . . ?
C26 C25 H25 120.8 . . ?
N6 C26 C25 122.4(3) . . ?
N6 C26 H26 118.8 . . ?
C25 C26 H26 118.8 . . ?
N7 C27 H27 118.2 . . ?
N7 C27 C28 123.5(3) . . ?
C28 C27 H27 118.2 . . ?
C27 C28 H28 120.7 . . ?
C29 C28 C27 118.6(4) . . ?
C29 C28 H28 120.7 . . ?
C28 C29 H29 120.6 . . ?
C28 C29 C30 118.8(3) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 120.5 . . ?
C29 C30 C31 118.9(4) . . ?
C31 C30 H30 120.5 . . ?
N7 C31 C30 122.8(3) . . ?
N7 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
O7 C32 C33 117.5(3) . . ?
O7 C32 C37 125.8(3) . . ?
C33 C32 C37 116.7(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(3) . . ?
C34 C33 H33 118.9 . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(3) . . ?
C35 C34 H34 119.6 . . ?
C34 C35 H35 120.6 . . ?
C36 C35 C34 118.7(3) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.4(3) . . ?
C37 C36 H36 118.8 . . ?
C32 C37 C38 123.2(3) . . ?
C36 C37 C32 119.1(3) . . ?
C36 C37 C38 117.7(3) . . ?
O8 C38 N8 120.3(3) . . ?
O8 C38 C37 121.3(3) . . ?
N8 C38 C37 118.4(3) . . ?
O9 C39 N9 122.6(3) . . ?
O9 C39 C40 122.6(3) . . ?
N9 C39 C40 114.8(3) . . ?
N10 C40 C39 115.9(2) . . ?
N10 C40 C41 123.5(3) . . ?
C41 C40 C39 120.4(3) . . ?
C40 C41 H41 121.0 . . ?
C42 C41 C40 118.0(3) . . ?
C42 C41 H41 121.0 . . ?
C41 C42 H42 120.5 . . ?
C43 C42 C41 119.1(3) . . ?
C43 C42 H42 120.5 . . ?
C42 C43 H43 120.4 . . ?
C42 C43 C44 119.3(3) . . ?
C44 C43 H43 120.4 . . ?
N10 C44 C43 122.6(3) . . ?
N10 C44 C45 117.4(2) . . ?
C43 C44 C45 119.8(3) . . ?
O10 C45 N11 122.6(3) . . ?
O10 C45 C44 118.5(2) . . ?
N11 C45 C44 118.9(2) . . ?
O11 C46 N12 121.2(3) . . ?
O11 C46 C47 121.2(3) . . ?
N12 C46 C47 117.6(3) . . ?
C48 C47 C46 117.1(3) . . ?
C48 C47 C52 118.6(3) . . ?
C52 C47 C46 124.3(3) . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.7(3) . . ?
C49 C48 H48 118.6 . . ?
C48 C49 H49 120.5 . . ?
C48 C49 C50 118.9(3) . . ?
C50 C49 H49 120.5 . . ?
C49 C50 H50 119.7 . . ?
C49 C50 C51 120.5(3) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 119.1 . . ?
C50 C51 C52 121.8(3) . . ?
C52 C51 H51 119.1 . . ?
O12 C52 C47 126.0(3) . . ?
O12 C52 C51 116.6(3) . . ?
C51 C52 C47 117.4(3) . . ?
N13 C53 H53 118.8 . . ?
N13 C53 C54 122.4(3) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 120.5 . . ?
C55 C54 C53 119.0(3) . . ?
C55 C54 H54 120.5 . . ?
C54 C55 H55 120.4 . . ?
C56 C55 C54 119.2(3) . . ?
C56 C55 H55 120.4 . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C57 119.3(3) . . ?
C57 C56 H56 120.4 . . ?
N13 C57 C56 122.4(3) . . ?
N13 C57 H57 118.8 . . ?
C56 C57 H57 118.8 . . ?
N14 C58 H58 118.9 . . ?
N14 C58 C59 122.2(4) . . ?
C59 C58 H58 118.9 . . ?
C58 C59 H59 120.4 . . ?
C60 C59 C58 119.2(4) . . ?
C60 C59 H59 120.4 . . ?
C59 C60 H60 120.8 . . ?
C61 C60 C59 118.4(4) . . ?
C61 C60 H60 120.8 . . ?
C60 C61 H61 120.0 . . ?
C60 C61 C62 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
N14 C62 C61 122.5(4) . . ?
N14 C62 H62 118.7 . . ?
C61 C62 H62 118.7 . . ?

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 O1 C1 C2 -173.0(2) . . . . ?
Cu1 O1 C1 C6 6.3(5) . . . . ?
Cu1 O3 C8 N2 -4.2(4) . . . . ?
Cu1 O3 C8 C9 176.2(2) . . . . ?
Cu1 N1 N2 Cu2 -178.27(12) . . . . ?
Cu1 N1 N2 C8 3.2(3) . . . . ?
Cu1 N1 C7 O2 169.8(2) . . . . ?
Cu1 N1 C7 C6 -9.8(4) . . . . ?
Cu1 N6 C22 C23 -175.7(3) . . . . ?
Cu1 N6 C26 C25 178.7(3) . . . . ?
Cu2 O2 C7 N1 4.4(4) . . . . ?
Cu2 O2 C7 C6 -176.1(2) . . . . ?
Cu2 O11 C46 N12 5.9(3) . . . . ?
Cu2 O11 C46 C47 -173.5(2) . . . . ?
Cu2 N2 C8 O3 -177.2(2) . . . . ?
Cu2 N2 C8 C9 2.3(4) . . . . ?
Cu2 N11 N12 Cu3 167.59(12) . . . . ?
Cu2 N11 N12 C46 -5.2(3) . . . . ?
Cu2 N11 C45 O10 -165.9(2) . . . . ?
Cu2 N11 C45 C44 16.1(4) . . . . ?
Cu3 O10 C45 N11 0.3(3) . . . . ?
Cu3 O10 C45 C44 178.3(2) . . . . ?
Cu3 O12 C52 C47 -1.1(4) . . . . ?
Cu3 O12 C52 C51 178.1(2) . . . . ?
Cu3 N12 C46 O11 -172.0(2) . . . . ?
Cu3 N12 C46 C47 7.5(4) . . . . ?
Cu3 N14 C58 C59 -172.1(3) . . . . ?
Cu3 N14 C62 C61 171.5(3) . . . . ?
Cu4 O7 C32 C33 -169.5(2) . . . . ?
Cu4 O7 C32 C37 10.4(4) . . . . ?
Cu4 O9 C39 N9 -3.0(4) . . . . ?
Cu4 O9 C39 C40 177.1(2) . . . . ?
Cu4 N8 N9 Cu5 179.80(12) . . . . ?
Cu4 N8 N9 C39 -1.9(3) . . . . ?
Cu4 N8 C38 O8 175.0(2) . . . . ?
Cu4 N8 C38 C37 -3.2(4) . . . . ?
Cu4 N13 C53 C54 -178.4(3) . . . . ?
Cu4 N13 C57 C56 177.4(3) . . . . ?
Cu5 O5 C15 N5 -6.3(3) . . . . ?
Cu5 O5 C15 C16 174.3(2) . . . . ?
Cu5 O8 C38 N8 1.5(3) . . . . ?
Cu5 O8 C38 C37 179.6(2) . . . . ?
Cu5 N4 N5 Cu6 -170.62(12) . . . . ?
Cu5 N4 N5 C15 -0.7(3) . . . . ?
Cu5 N4 C14 O4 176.2(2) . . . . ?
Cu5 N4 C14 C13 1.0(4) . . . . ?
Cu5 N9 C39 O9 -178.8(2) . . . . ?
Cu5 N9 C39 C40 1.1(4) . . . . ?
Cu6 O4 C14 N4 -8.1(4) . . . . ?
Cu6 O4 C14 C13 166.7(2) . . . . ?
Cu6 O6 C21 C16 -7.8(5) . . . . ?
Cu6 O6 C21 C20 172.9(2) . . . . ?
Cu6 N5 C15 O5 172.1(2) . . . . ?
Cu6 N5 C15 C16 -8.5(4) . . . . ?
Cu6 N7 C27 C28 -175.5(3) . . . . ?
Cu6 N7 C31 C30 175.1(3) . . . . ?
O1 Cu1 O3 C8 -5.4(11) . . . . ?
O1 Cu1 N1 N2 174.8(2) . . . . ?
O1 Cu1 N1 C7 7.5(3) . . . . ?
O1 Cu1 N6 C22 -15.4(3) . . . . ?
O1 Cu1 N6 C26 168.8(3) . . . . ?
O1 C1 C2 C3 -177.0(3) . . . . ?
O1 C1 C6 C5 176.5(3) . . . . ?
O1 C1 C6 C7 -7.2(5) . . . . ?
O2 Cu2 O11 C46 89.9(2) . . . . ?
O2 Cu2 N2 N1 8.18(19) . . . . ?
O2 Cu2 N2 C8 -173.7(3) . . . . ?
O2 Cu2 N11 N12 -115.75(19) . . . . ?
O2 Cu2 N11 C45 51.4(3) . . . . ?
O3 Cu1 O1 C1 4.6(12) . . . . ?
O3 Cu1 N1 N2 -4.2(2) . . . . ?
O3 Cu1 N1 C7 -171.5(3) . . . . ?
O3 Cu1 N6 C22 164.0(3) . . . . ?
O3 Cu1 N6 C26 -11.7(3) . . . . ?
O3 C8 C9 N3 -174.3(3) . . . . ?
O3 C8 C9 C10 7.8(5) . . . . ?
O4 Cu6 O6 C21 27.2(10) . . . . ?
O4 Cu6 N5 N4 -5.85(19) . . . . ?
O4 Cu6 N5 C15 -173.1(3) . . . . ?
O4 Cu6 N7 C27 -0.5(3) . . . . ?
O4 Cu6 N7 C31 -178.0(3) . . . . ?
O5 Cu5 O8 C38 100.6(2) . . . . ?
O5 Cu5 N4 N5 -1.91(19) . . . . ?
O5 Cu5 N4 C14 -174.4(3) . . . . ?
O5 Cu5 N9 N8 -141.92(19) . . . . ?
O5 Cu5 N9 C39 40.2(3) . . . . ?
O5 C15 C16 C17 3.1(4) . . . . ?
O5 C15 C16 C21 -175.8(3) . . . . ?
O6 Cu6 O4 C14 -16.1(10) . . . . ?
O6 Cu6 N5 N4 171.4(2) . . . . ?
O6 Cu6 N5 C15 4.2(3) . . . . ?
O6 Cu6 N7 C27 -177.5(3) . . . . ?
O6 Cu6 N7 C31 5.0(3) . . . . ?
O7 Cu4 O9 C39 -16.9(9) . . . . ?
O7 Cu4 N8 N9 178.1(2) . . . . ?
O7 Cu4 N8 C38 6.7(3) . . . . ?
O7 Cu4 N13 C53 -167.0(3) . . . . ?
O7 Cu4 N13 C57 13.7(3) . . . . ?
O7 C32 C33 C34 -178.3(3) . . . . ?
O7 C32 C37 C36 178.0(3) . . . . ?
O7 C32 C37 C38 -3.9(5) . . . . ?
O8 Cu5 O5 C15 102.4(2) . . . . ?
O8 Cu5 N4 N5 -149.57(19) . . . . ?
O8 Cu5 N4 C14 38.0(3) . . . . ?
O8 Cu5 N9 N8 6.06(19) . . . . ?
O8 Cu5 N9 C39 -171.8(3) . . . . ?
O9 Cu4 O7 C32 8.2(9) . . . . ?
O9 Cu4 N8 N9 0.31(19) . . . . ?
O9 Cu4 N8 C38 -171.1(3) . . . . ?
O9 Cu4 N13 C53 10.8(3) . . . . ?
O9 Cu4 N13 C57 -168.5(2) . . . . ?
O9 C39 C40 N10 -142.8(3) . . . . ?
O9 C39 C40 C41 42.0(4) . . . . ?
O10 Cu3 O12 C52 5.9(12) . . . . ?
O10 Cu3 N12 N11 2.32(18) . . . . ?
O10 Cu3 N12 C46 173.5(3) . . . . ?
O10 Cu3 N14 C58 7.8(3) . . . . ?
O10 Cu3 N14 C62 -164.6(2) . . . . ?
O11 Cu2 O2 C7 94.4(2) . . . . ?
O11 Cu2 N2 N1 -113.4(2) . . . . ?
O11 Cu2 N2 C8 64.6(3) . . . . ?
O11 Cu2 N11 N12 6.29(18) . . . . ?
O11 Cu2 N11 C45 173.4(3) . . . . ?
O11 C46 C47 C48 -4.1(4) . . . . ?
O11 C46 C47 C52 175.9(3) . . . . ?
O12 Cu3 O10 C45 -4.3(11) . . . . ?
O12 Cu3 N12 N11 -177.94(19) . . . . ?
O12 Cu3 N12 C46 -6.7(3) . . . . ?
O12 Cu3 N14 C58 -172.2(3) . . . . ?
O12 Cu3 N14 C62 15.4(3) . . . . ?
N1 Cu1 O1 C1 -5.1(3) . . . . ?
N1 Cu1 O3 C8 4.5(2) . . . . ?
N1 Cu1 N6 C22 -150.6(10) . . . . ?
N1 Cu1 N6 C26 33.7(12) . . . . ?
N1 N2 C8 O3 0.9(4) . . . . ?
N1 N2 C8 C9 -179.6(2) . . . . ?
N2 Cu2 O2 C7 -6.9(2) . . . . ?
N2 Cu2 O11 C46 177.00(19) . . . . ?
N2 Cu2 N11 N12 152.8(8) . . . . ?
N2 Cu2 N11 C45 -40.0(11) . . . . ?
N2 N1 C7 O2 2.4(4) . . . . ?
N2 N1 C7 C6 -177.2(2) . . . . ?
N2 C8 C9 N3 6.2(4) . . . . ?
N2 C8 C9 C10 -171.8(3) . . . . ?
N3 C9 C10 C11 -4.1(5) . . . . ?
N3 C13 C14 O4 -118.8(3) . . . . ?
N3 C13 C14 N4 56.4(4) . . . . ?
N4 Cu5 O5 C15 4.3(2) . . . . ?
N4 Cu5 O8 C38 -167.5(2) . . . . ?
N4 Cu5 N9 N8 107.7(4) . . . . ?
N4 Cu5 N9 C39 -70.2(5) . . . . ?
N4 N5 C15 O5 4.8(4) . . . . ?
N4 N5 C15 C16 -175.8(2) . . . . ?
N5 Cu6 O4 C14 7.3(2) . . . . ?
N5 Cu6 O6 C21 4.1(3) . . . . ?
N5 Cu6 N7 C27 -20.9(10) . . . . ?
N5 Cu6 N7 C31 161.6(8) . . . . ?
N5 N4 C14 O4 3.6(4) . . . . ?
N5 N4 C14 C13 -171.6(2) . . . . ?
N5 C15 C16 C17 -176.3(3) . . . . ?
N5 C15 C16 C21 4.9(4) . . . . ?
N6 Cu1 O1 C1 179.0(3) . . . . ?
N6 Cu1 O3 C8 -179.8(2) . . . . ?
N6 Cu1 N1 N2 -50.0(11) . . . . ?
N6 Cu1 N1 C7 142.7(9) . . . . ?
N6 C22 C23 C24 -2.7(6) . . . . ?
N7 Cu6 O4 C14 -170.3(2) . . . . ?
N7 Cu6 O6 C21 -178.6(3) . . . . ?
N7 Cu6 N5 N4 14.8(10) . . . . ?
N7 Cu6 N5 C15 -152.4(8) . . . . ?
N7 C27 C28 C29 -0.5(6) . . . . ?
N8 Cu4 O7 C32 -9.8(3) . . . . ?
N8 Cu4 O9 C39 1.3(2) . . . . ?
N8 Cu4 N13 C53 11.2(15) . . . . ?
N8 Cu4 N13 C57 -168.1(13) . . . . ?
N8 N9 C39 O9 3.4(4) . . . . ?
N8 N9 C39 C40 -176.8(2) . . . . ?
N9 Cu5 O5 C15 -159.88(19) . . . . ?
N9 Cu5 O8 C38 -4.2(2) . . . . ?
N9 Cu5 N4 N5 111.9(3) . . . . ?
N9 Cu5 N4 C14 -60.5(5) . . . . ?
N9 N8 C38 O8 3.6(4) . . . . ?
N9 N8 C38 C37 -174.6(2) . . . . ?
N9 C39 C40 N10 37.4(4) . . . . ?
N9 C39 C40 C41 -137.9(3) . . . . ?
N10 C40 C41 C42 -3.6(5) . . . . ?
N10 C44 C45 O10 -159.2(3) . . . . ?
N10 C44 C45 N11 18.9(4) . . . . ?
N11 Cu2 O2 C7 179.6(2) . . . . ?
N11 Cu2 O11 C46 -6.60(19) . . . . ?
N11 Cu2 N2 N1 100.8(9) . . . . ?
N11 Cu2 N2 C8 -81.1(10) . . . . ?
N11 N12 C46 O11 -0.7(4) . . . . ?
N11 N12 C46 C47 178.7(2) . . . . ?
N12 Cu3 O10 C45 -1.49(19) . . . . ?
N12 Cu3 O12 C52 3.1(3) . . . . ?
N12 Cu3 N14 C58 38.4(12) . . . . ?
N12 Cu3 N14 C62 -134.0(10) . . . . ?
N12 N11 C45 O10 1.5(4) . . . . ?
N12 N11 C45 C44 -176.5(2) . . . . ?
N12 C46 C47 C48 176.5(3) . . . . ?
N12 C46 C47 C52 -3.5(4) . . . . ?
N13 Cu4 O7 C32 170.0(2) . . . . ?
N13 Cu4 O9 C39 -178.7(2) . . . . ?
N13 Cu4 N8 N9 -0.1(15) . . . . ?
N13 Cu4 N8 C38 -171.5(13) . . . . ?
N13 C53 C54 C55 0.9(7) . . . . ?
N14 Cu3 O10 C45 175.6(2) . . . . ?
N14 Cu3 O12 C52 -174.0(3) . . . . ?
N14 Cu3 N12 N11 -28.6(12) . . . . ?
N14 Cu3 N12 C46 142.6(10) . . . . ?
N14 C58 C59 C60 0.2(6) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C1 C6 C7 O2 -171.2(3) . . . . ?
C1 C6 C7 N1 8.4(4) . . . . ?
C2 C1 C6 C5 -4.2(4) . . . . ?
C2 C1 C6 C7 172.1(3) . . . . ?
C2 C3 C4 C5 -2.1(5) . . . . ?
C3 C4 C5 C6 1.4(5) . . . . ?
C4 C5 C6 C1 1.8(5) . . . . ?
C4 C5 C6 C7 -174.6(3) . . . . ?
C5 C6 C7 O2 5.1(4) . . . . ?
C5 C6 C7 N1 -175.3(3) . . . . ?
C6 C1 C2 C3 3.6(5) . . . . ?
C7 N1 N2 Cu2 -8.4(3) . . . . ?
C7 N1 N2 C8 173.0(3) . . . . ?
C8 C9 C10 C11 173.7(3) . . . . ?
C9 N3 C13 C12 -0.7(4) . . . . ?
C9 N3 C13 C14 -178.9(2) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C11 C12 C13 N3 -2.6(5) . . . . ?
C11 C12 C13 C14 175.4(3) . . . . ?
C12 C13 C14 O4 63.0(4) . . . . ?
C12 C13 C14 N4 -121.8(3) . . . . ?
C13 N3 C9 C8 -173.8(3) . . . . ?
C13 N3 C9 C10 4.1(4) . . . . ?
C14 N4 N5 Cu6 3.4(3) . . . . ?
C14 N4 N5 C15 173.3(2) . . . . ?
C15 C16 C17 C18 179.8(3) . . . . ?
C15 C16 C21 O6 3.1(5) . . . . ?
C15 C16 C21 C20 -177.6(3) . . . . ?
C16 C17 C18 C19 -1.2(5) . . . . ?
C17 C16 C21 O6 -175.7(3) . . . . ?
C17 C16 C21 C20 3.6(4) . . . . ?
C17 C18 C19 C20 1.2(5) . . . . ?
C18 C19 C20 C21 1.3(5) . . . . ?
C19 C20 C21 O6 175.7(3) . . . . ?
C19 C20 C21 C16 -3.7(5) . . . . ?
C21 C16 C17 C18 -1.3(5) . . . . ?
C22 N6 C26 C25 2.9(5) . . . . ?
C22 C23 C24 C25 2.2(6) . . . . ?
C23 C24 C25 C26 0.7(6) . . . . ?
C24 C25 C26 N6 -3.3(6) . . . . ?
C26 N6 C22 C23 0.2(5) . . . . ?
C27 N7 C31 C30 -2.5(6) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 N7 1.3(7) . . . . ?
C31 N7 C27 C28 2.1(5) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C32 C37 C38 O8 -178.1(3) . . . . ?
C32 C37 C38 N8 0.0(4) . . . . ?
C33 C32 C37 C36 -2.1(4) . . . . ?
C33 C32 C37 C38 176.0(3) . . . . ?
C33 C34 C35 C36 -1.3(6) . . . . ?
C34 C35 C36 C37 1.0(5) . . . . ?
C35 C36 C37 C32 0.8(5) . . . . ?
C35 C36 C37 C38 -177.4(3) . . . . ?
C36 C37 C38 O8 0.0(4) . . . . ?
C36 C37 C38 N8 178.2(3) . . . . ?
C37 C32 C33 C34 1.8(5) . . . . ?
C38 N8 N9 Cu5 -7.0(3) . . . . ?
C38 N8 N9 C39 171.3(3) . . . . ?
C39 C40 C41 C42 171.3(3) . . . . ?
C40 N10 C44 C43 -1.5(4) . . . . ?
C40 N10 C44 C45 173.8(3) . . . . ?
C40 C41 C42 C43 0.1(5) . . . . ?
C41 C42 C43 C44 2.4(5) . . . . ?
C42 C43 C44 N10 -1.8(5) . . . . ?
C42 C43 C44 C45 -176.9(3) . . . . ?
C43 C44 C45 O10 16.2(4) . . . . ?
C43 C44 C45 N11 -165.7(3) . . . . ?
C44 N10 C40 C39 -170.9(3) . . . . ?
C44 N10 C40 C41 4.2(4) . . . . ?
C45 N11 N12 Cu3 -2.7(3) . . . . ?
C45 N11 N12 C46 -175.6(2) . . . . ?
C46 C47 C48 C49 -179.5(3) . . . . ?
C46 C47 C52 O12 0.5(5) . . . . ?
C46 C47 C52 C51 -178.7(3) . . . . ?
C47 C48 C49 C50 -1.6(5) . . . . ?
C48 C47 C52 O12 -179.4(3) . . . . ?
C48 C47 C52 C51 1.4(4) . . . . ?
C48 C49 C50 C51 0.8(5) . . . . ?
C49 C50 C51 C52 1.2(5) . . . . ?
C50 C51 C52 O12 178.5(3) . . . . ?
C50 C51 C52 C47 -2.2(5) . . . . ?
C52 C47 C48 C49 0.5(5) . . . . ?
C53 N13 C57 C56 -1.9(5) . . . . ?
C53 C54 C55 C56 -1.9(7) . . . . ?
C54 C55 C56 C57 1.0(6) . . . . ?
C55 C56 C57 N13 0.9(5) . . . . ?
C57 N13 C53 C54 1.0(6) . . . . ?
C58 N14 C62 C61 -1.2(5) . . . . ?
C58 C59 C60 C61 -0.4(6) . . . . ?
C59 C60 C61 C62 -0.2(6) . . . . ?
C60 C61 C62 N14 1.0(6) . . . . ?
C62 N14 C58 C59 0.6(5) . . . . ?

_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_6-Cu6
_database_code_depnum_ccdc_archive 'CCDC 1496807'
_audit_update_record             
;
2016-07-29 deposited with the CCDC.
2018-02-01 downloaded from the CCDC.
;
_audit_creation_date             2016-07-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        SuperNova
_chemical_formula_moiety         'C66 H50 Cu6 N14 O16, C3 H7 N O'
_chemical_formula_sum            'C69 H57 Cu6 N15 O17'
_chemical_formula_weight         1749.54
_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 0.0033 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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   14.6309(5)
_cell_length_b                   35.9987(10)
_cell_length_c                   14.3693(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.793(2)
_cell_angle_gamma                90.00
_cell_volume                     7567.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13305
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.79
_exptl_absorpt_coefficient_mu    1.731
_exptl_absorpt_correction_T_max  0.8739
_exptl_absorpt_correction_T_min  0.8459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3544
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0720
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            58702
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  SuperNova
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                8772
_reflns_number_total             13305
_reflns_threshold_expression     >2sigma(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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.860
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     968
_refine_ls_number_reflns         13305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0625P)²+18.9018P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1469
_refine_ls_wR_factor_ref         0.1597
_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. 
;
_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 Me refined with riding coordinates:
 C67(H67a,H67b,H67c), C68(H68a,H68b,H68c)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19),
 C20(H20), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
  C31(H31), C32(H32), C33(H33), C36(H36), C37(H37), C38(H38), C44(H44),
 C45(H45), C46(H46), C51(H51), C52(H52), C53(H53), C57(H57), C58(H58), C59(H59),
  C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C69(H69)
2.c Idealised Me refined as rotating group:
 C8(H8a,H8b,H8c), C23(H23a,H23b,H23c), C41(H41a,H41b,H41c), C56(H56a,H56b,H56c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Cu1 Cu 0.13331(5) 0.00595(2) 0.51503(5) 0.0361(2) Uani 1 d . . .
Cu2 Cu 0.20790(5) 0.12803(2) 0.56354(5) 0.0349(2) Uani 1 d . . .
Cu3 Cu 0.25986(5) 0.252704(19) 0.60260(5) 0.03338(19) Uani 1 d . . .
Cu4 Cu 0.37707(5) 0.00083(2) 0.47332(5) 0.0372(2) Uani 1 d . . .
Cu5 Cu 0.37422(5) 0.12339(2) 0.38663(5) 0.0378(2) Uani 1 d . . .
Cu6 Cu 0.33687(5) 0.24880(2) 0.34691(5) 0.0362(2) Uani 1 d . . .
O1 O 0.1774(3) -0.06808(13) 0.7587(3) 0.0560(13) Uani 1 d . . .
O2 O 0.1560(3) -0.02014(11) 0.6258(3) 0.0446(11) Uani 1 d . . .
O3 O 0.2333(3) 0.09293(12) 0.6697(3) 0.0412(11) Uani 1 d . . .
O4 O 0.1009(3) 0.03886(11) 0.4105(3) 0.0399(10) Uani 1 d . . .
O5 O 0.2329(3) 0.21919(11) 0.3009(3) 0.0376(10) Uani 1 d . . .
O6 O 0.4775(3) 0.15489(12) 0.4242(3) 0.0440(11) Uani 1 d . . .
O7 O 0.4471(3) 0.27244(12) 0.3849(3) 0.0472(12) Uani 1 d . . .
O8 O 0.5765(3) 0.31661(14) 0.4367(4) 0.0590(14) Uani 1 d . . .
O9 O 0.2495(3) -0.07601(14) 0.2687(4) 0.0669(15) Uani 1 d . . .
O10 O 0.3197(3) -0.02609(12) 0.3768(3) 0.0507(12) Uani 1 d . . .
O11 O 0.3282(3) 0.08751(12) 0.2924(3) 0.0426(11) Uani 1 d . . .
O12 O 0.4419(3) 0.03377(11) 0.5623(3) 0.0382(10) Uani 1 d . . .
O13 O 0.3599(2) 0.22100(11) 0.6489(3) 0.0377(10) Uani 1 d . . .
O14 O 0.1054(3) 0.16229(11) 0.5279(3) 0.0397(10) Uani 1 d . . .
O15 O 0.1527(3) 0.27839(11) 0.5656(3) 0.0419(11) Uani 1 d . . .
O16 O 0.0290(3) 0.32577(12) 0.5184(3) 0.0500(12) Uani 1 d . . .
N1 N 0.1805(3) 0.05078(13) 0.5649(3) 0.0332(12) Uani 1 d . . .
N2 N 0.1710(3) 0.08144(13) 0.5063(3) 0.0348(12) Uani 1 d . . .
N3 N 0.1796(3) 0.12848(14) 0.3645(3) 0.0351(12) Uani 1 d . . .
N4 N 0.3251(3) 0.17167(14) 0.3499(4) 0.0379(12) Uani 1 d . . .
N5 N 0.3858(3) 0.20129(14) 0.3699(4) 0.0376(13) Uani 1 d . . .
N6 N 0.0877(3) -0.03886(15) 0.4490(4) 0.0444(14) Uani 1 d . . .
N7 N 0.2647(3) 0.29575(14) 0.3434(4) 0.0382(12) Uani 1 d . . .
N8 N 0.3675(3) 0.04562(14) 0.4045(4) 0.0368(12) Uani 1 d . . .
N9 N 0.3988(3) 0.07694(13) 0.4524(4) 0.0364(12) Uani 1 d . . .
N10 N 0.3957(3) 0.12756(13) 0.5925(3) 0.0338(12) Uani 1 d . . .
N11 N 0.2611(3) 0.17563(13) 0.5985(3) 0.0320(12) Uani 1 d . . .
N12 N 0.2046(3) 0.20600(13) 0.5781(3) 0.0320(12) Uani 1 d . . .
N13 N 0.3739(3) -0.04213(14) 0.5607(4) 0.0410(13) Uani 1 d . . .
N14 N 0.3352(4) 0.29839(14) 0.6125(4) 0.0415(13) Uani 1 d . . .
C1 C 0.1936(4) -0.00709(17) 0.7039(4) 0.0367(15) Uani 1 d . . .
C2 C 0.2057(4) -0.03257(19) 0.7787(5) 0.0465(17) Uani 1 d . . .
C3 C 0.2423(5) -0.0216(2) 0.8614(5) 0.059(2) Uani 1 d . . .
H3 H 0.2489 -0.0391 0.9105 0.070 Uiso 1 calc . . R
C4 C 0.2706(6) 0.0153(2) 0.8755(6) 0.072(2) Uani 1 d . . .
H4 H 0.2963 0.0228 0.9336 0.086 Uiso 1 calc . . R
C5 C 0.2606(6) 0.0400(2) 0.8044(5) 0.063(2) Uani 1 d . . .
H5 H 0.2808 0.0649 0.8138 0.075 Uiso 1 calc . . R
C6 C 0.2220(4) 0.03062(17) 0.7188(4) 0.0397(16) Uani 1 d . . .
C7 C 0.2125(4) 0.05958(17) 0.6490(4) 0.0362(15) Uani 1 d . . .
C8 C 0.1973(5) -0.0954(2) 0.8273(6) 0.067(2) Uani 1 d . . .
H8A H 0.1782 -0.1199 0.8043 0.101 Uiso 1 calc . . GR
H8B H 0.1642 -0.0896 0.8843 0.101 Uiso 1 calc . . GR
H8C H 0.2631 -0.0956 0.8406 0.101 Uiso 1 calc . . GR
C9 C 0.1289(4) 0.07147(17) 0.4288(4) 0.0346(14) Uani 1 d . . .
C10 C 0.1167(4) 0.10201(17) 0.3584(4) 0.0356(14) Uani 1 d . . .
C11 C 0.0438(5) 0.1022(2) 0.2945(5) 0.0500(18) Uani 1 d . . .
H11 H 0.0001 0.0827 0.2918 0.060 Uiso 1 calc . . R
C12 C 0.0392(5) 0.1323(2) 0.2358(5) 0.059(2) Uani 1 d . . .
H12 H -0.0085 0.1336 0.1904 0.071 Uiso 1 calc . . R
C13 C 0.1025(4) 0.16078(19) 0.2414(5) 0.0446(17) Uani 1 d . . .
H13 H 0.0974 0.1821 0.2027 0.054 Uiso 1 calc . . R
C14 C 0.1733(4) 0.15716(17) 0.3049(4) 0.0358(15) Uani 1 d . . .
C15 C 0.2477(4) 0.18473(18) 0.3183(4) 0.0344(14) Uani 1 d . . .
C16 C 0.4627(4) 0.18980(18) 0.4103(4) 0.0363(15) Uani 1 d . . .
C17 C 0.5307(4) 0.21776(18) 0.4372(4) 0.0389(15) Uani 1 d . . .
C18 C 0.6106(4) 0.2045(2) 0.4834(5) 0.0512(19) Uani 1 d . . .
H18 H 0.6169 0.1787 0.4953 0.061 Uiso 1 calc . . R
C19 C 0.6778(5) 0.2279(2) 0.5110(5) 0.059(2) Uani 1 d . . .
H19 H 0.7314 0.2183 0.5403 0.070 Uiso 1 calc . . R
C20 C 0.6691(5) 0.2663(2) 0.4967(5) 0.056(2) Uani 1 d . . .
H20 H 0.7161 0.2828 0.5167 0.067 Uiso 1 calc . . R
C21 C 0.5921(4) 0.27953(19) 0.4536(5) 0.0441(17) Uani 1 d . . .
C22 C 0.5190(4) 0.25629(18) 0.4238(4) 0.0394(16) Uani 1 d . . .
C23 C 0.6453(6) 0.3420(2) 0.4677(6) 0.075(3) Uani 1 d . . .
H23A H 0.7002 0.3389 0.4302 0.112 Uiso 1 calc . . GR
H23B H 0.6603 0.3372 0.5333 0.112 Uiso 1 calc . . GR
H23C H 0.6226 0.3675 0.4609 0.112 Uiso 1 calc . . GR
C24 C 0.0920(5) -0.07209(19) 0.4923(6) 0.0557(19) Uani 1 d . . .
H24 H 0.1188 -0.0740 0.5527 0.067 Uiso 1 calc . . R
C25 C 0.0569(5) -0.1036(2) 0.4482(6) 0.064(2) Uani 1 d . . .
H25 H 0.0594 -0.1270 0.4787 0.077 Uiso 1 calc . . R
C26 C 0.0196(5) -0.1010(2) 0.3622(6) 0.066(2) Uani 1 d . . .
H26 H -0.0045 -0.1224 0.3323 0.079 Uiso 1 calc . . R
C27 C 0.0164(5) -0.0677(2) 0.3186(6) 0.061(2) Uani 1 d . . .
H27 H -0.0096 -0.0656 0.2578 0.073 Uiso 1 calc . . R
C28 C 0.0507(4) -0.0373(2) 0.3627(5) 0.0515(18) Uani 1 d . . .
H28 H 0.0486 -0.0140 0.3315 0.062 Uiso 1 calc . . R
C29 C 0.1767(4) 0.2955(2) 0.3143(5) 0.0474(17) Uani 1 d . . .
H29 H 0.1494 0.2727 0.2954 0.057 Uiso 1 calc . . R
C30 C 0.1260(5) 0.3275(2) 0.3114(5) 0.057(2) Uani 1 d . . .
H30 H 0.0644 0.3269 0.2896 0.069 Uiso 1 calc . . R
C31 C 0.1638(6) 0.3599(2) 0.3397(6) 0.065(2) Uani 1 d . . .
H31 H 0.1295 0.3823 0.3376 0.079 Uiso 1 calc . . R
C32 C 0.2540(6) 0.3599(2) 0.3721(6) 0.065(2) Uani 1 d . . .
H32 H 0.2810 0.3823 0.3942 0.078 Uiso 1 calc . . R
C33 C 0.3041(5) 0.32752(19) 0.3723(5) 0.0498(18) Uani 1 d . . .
H33 H 0.3661 0.3277 0.3927 0.060 Uiso 1 calc . . R
C34 C 0.2881(4) -0.01350(18) 0.2967(5) 0.0394(16) Uani 1 d . . .
C35 C 0.2490(4) -0.0402(2) 0.2355(5) 0.0478(18) Uani 1 d . . .
C36 C 0.2132(5) -0.0299(3) 0.1503(6) 0.065(2) Uani 1 d . . .
H36 H 0.1894 -0.0484 0.1096 0.078 Uiso 1 calc . . R
C37 C 0.2112(6) 0.0064(3) 0.1234(6) 0.079(3) Uani 1 d . . .
H37 H 0.1827 0.0133 0.0661 0.094 Uiso 1 calc . . R
C38 C 0.2520(5) 0.0340(2) 0.1812(5) 0.060(2) Uani 1 d . . .
H38 H 0.2530 0.0593 0.1622 0.073 Uiso 1 calc . . R
C39 C 0.2906(4) 0.02340(18) 0.2661(4) 0.0383(15) Uani 1 d . . .
C40 C 0.3305(4) 0.05372(18) 0.3227(4) 0.0377(15) Uani 1 d . . .
C41 C 0.2130(5) -0.1048(2) 0.2103(6) 0.072(3) Uani 1 d . . .
H41A H 0.2473 -0.1058 0.1523 0.108 Uiso 1 calc . . GR
H41B H 0.1485 -0.0997 0.1962 0.108 Uiso 1 calc . . GR
H41C H 0.2182 -0.1288 0.2426 0.108 Uiso 1 calc . . GR
C42 C 0.4326(4) 0.06819(16) 0.5348(4) 0.0327(14) Uani 1 d . . .
C43 C 0.4560(4) 0.09909(16) 0.5969(4) 0.0330(14) Uani 1 d . . .
C44 C 0.5315(4) 0.10010(19) 0.6563(5) 0.0474(18) Uani 1 d . . .
H44 H 0.5725 0.0797 0.6602 0.057 Uiso 1 calc . . R
C45 C 0.5454(4) 0.13182(19) 0.7100(5) 0.053(2) Uani 1 d . . .
H45 H 0.5976 0.1335 0.7499 0.064 Uiso 1 calc . . R
C46 C 0.4841(4) 0.16061(19) 0.7055(5) 0.0477(18) Uani 1 d . . .
H46 H 0.4921 0.1823 0.7423 0.057 Uiso 1 calc . . R
C47 C 0.4109(4) 0.15688(17) 0.6459(4) 0.0355(15) Uani 1 d . . .
C48 C 0.3410(4) 0.18652(17) 0.6320(4) 0.0330(14) Uani 1 d . . .
C49 C 0.1253(4) 0.19626(17) 0.5410(4) 0.0333(14) Uani 1 d . . .
C50 C 0.0612(4) 0.22568(16) 0.5119(4) 0.0330(14) Uani 1 d . . .
C51 C -0.0207(4) 0.21405(19) 0.4690(5) 0.0467(17) Uani 1 d . . .
H51 H -0.0320 0.1883 0.4597 0.056 Uiso 1 calc . . R
C52 C -0.0854(4) 0.2401(2) 0.4401(5) 0.0531(19) Uani 1 d . . .
H52 H -0.1398 0.2321 0.4092 0.064 Uiso 1 calc . . R
C53 C -0.0706(4) 0.27752(19) 0.4563(5) 0.0458(17) Uani 1 d . . .
H53 H -0.1156 0.2952 0.4379 0.055 Uiso 1 calc . . R
C54 C 0.0091(4) 0.28927(18) 0.4988(4) 0.0396(15) Uani 1 d . . .
C55 C 0.0793(4) 0.26381(17) 0.5287(4) 0.0335(14) Uani 1 d . . .
C56 C -0.0371(6) 0.3528(2) 0.4884(6) 0.068(2) Uani 1 d . . .
H56A H -0.0435 0.3520 0.4204 0.102 Uiso 1 calc . . GR
H56B H -0.0167 0.3777 0.5075 0.102 Uiso 1 calc . . GR
H56C H -0.0962 0.3474 0.5166 0.102 Uiso 1 calc . . GR
C57 C 0.3334(5) -0.07362(19) 0.5351(6) 0.0525(19) Uani 1 d . . .
H57 H 0.3048 -0.0751 0.4755 0.063 Uiso 1 calc . . R
C58 C 0.3319(5) -0.1047(2) 0.5941(7) 0.068(2) Uani 1 d . . .
H58 H 0.3015 -0.1268 0.5751 0.081 Uiso 1 calc . . R
C59 C 0.3746(6) -0.1029(3) 0.6790(7) 0.072(3) Uani 1 d . . .
H59 H 0.3766 -0.1240 0.7187 0.087 Uiso 1 calc . . R
C60 C 0.4153(6) -0.0695(2) 0.7066(6) 0.067(2) Uani 1 d . . .
H60 H 0.4435 -0.0672 0.7663 0.080 Uiso 1 calc . . R
C61 C 0.4139(5) -0.0399(2) 0.6452(5) 0.0501(18) Uani 1 d . . .
H61 H 0.4422 -0.0172 0.6635 0.060 Uiso 1 calc . . R
C62 C 0.4247(4) 0.2963(2) 0.6359(5) 0.0524(19) Uani 1 d . . .
H62 H 0.4520 0.2726 0.6455 0.063 Uiso 1 calc . . R
C63 C 0.4772(6) 0.3277(2) 0.6461(6) 0.068(2) Uani 1 d . . .
H63 H 0.5398 0.3255 0.6634 0.081 Uiso 1 calc . . R
C64 C 0.4405(7) 0.3620(2) 0.6316(6) 0.072(2) Uani 1 d . . .
H64 H 0.4768 0.3838 0.6385 0.086 Uiso 1 calc . . R
C65 C 0.3498(6) 0.3643(2) 0.6068(6) 0.066(2) Uani 1 d . . .
H65 H 0.3223 0.3879 0.5961 0.079 Uiso 1 calc . . R
C66 C 0.2985(5) 0.33213(18) 0.5974(5) 0.0462(17) Uani 1 d . . .
H66 H 0.2359 0.3340 0.5798 0.055 Uiso 1 calc . . R
O17 O 0.5838(7) 0.0708(3) 1.0410(8) 0.163(4) Uani 1 d . . .
N15 N 0.5221(6) 0.0486(3) 0.9087(8) 0.113(3) Uani 1 d . . .
C67 C 0.5140(10) 0.0180(4) 0.8460(12) 0.200(9) Uani 1 d . . .
H67A H 0.5624 -0.0001 0.8597 0.300 Uiso 1 calc . . R
H67B H 0.5199 0.0269 0.7819 0.300 Uiso 1 calc . . R
H67C H 0.4542 0.0062 0.8533 0.300 Uiso 1 calc . . R
C68 C 0.4554(9) 0.0813(3) 0.9053(10) 0.143(5) Uani 1 d . . .
H68A H 0.4718 0.0992 0.9541 0.214 Uiso 1 calc . . R
H68B H 0.3931 0.0722 0.9152 0.214 Uiso 1 calc . . R
H68C H 0.4585 0.0934 0.8443 0.214 Uiso 1 calc . . R
C69 C 0.5768(14) 0.0456(5) 0.9821(13) 0.219(11) Uani 1 d . . .
H69 H 0.6118 0.0236 0.9902 0.263 Uiso 1 calc . . R


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O2 1.874(4) . ?
Cu1 O4 1.966(4) . ?
Cu1 N1 1.892(5) . ?
Cu1 N6 1.982(5) . ?
Cu2 O3 2.012(4) . ?
Cu2 O14 2.003(4) . ?
Cu2 N2 1.941(5) . ?
Cu2 N11 1.945(5) . ?
Cu3 O13 1.965(4) . ?
Cu3 O15 1.890(4) . ?
Cu3 N12 1.897(5) . ?
Cu3 N14 1.984(5) . ?
Cu4 O10 1.880(4) . ?
Cu4 O12 1.976(4) . ?
Cu4 N8 1.896(5) . ?
Cu4 N13 1.993(5) . ?
Cu5 O6 1.960(4) . ?
Cu5 O11 1.982(4) . ?
Cu5 N4 1.951(5) . ?
Cu5 N9 1.952(5) . ?
Cu6 O5 1.964(4) . ?
Cu6 O7 1.897(4) . ?
Cu6 N5 1.881(5) . ?
Cu6 N7 1.993(5) . ?
O1 C2 1.373(8) . ?
O1 C8 1.419(8) . ?
O2 C1 1.328(7) . ?
O3 C7 1.273(7) . ?
O4 C9 1.270(7) . ?
O5 C15 1.283(7) . ?
O6 C16 1.290(7) . ?
O7 C22 1.320(7) . ?
O8 C21 1.375(8) . ?
O8 C23 1.427(8) . ?
O9 C35 1.374(8) . ?
O9 C41 1.434(8) . ?
O10 C34 1.315(7) . ?
O11 C40 1.292(7) . ?
O12 C42 1.307(7) . ?
O13 C48 1.294(7) . ?
O14 C49 1.271(7) . ?
O15 C55 1.302(7) . ?
O16 C54 1.374(7) . ?
O16 C56 1.435(7) . ?
N1 N2 1.394(6) . ?
N1 C7 1.328(7) . ?
N2 C9 1.315(7) . ?
N3 C10 1.326(7) . ?
N3 C14 1.343(7) . ?
N4 N5 1.415(7) . ?
N4 C15 1.302(7) . ?
N5 C16 1.326(7) . ?
N6 C24 1.349(9) . ?
N6 C28 1.348(8) . ?
N7 C29 1.349(8) . ?
N7 C33 1.343(8) . ?
N8 N9 1.395(7) . ?
N8 C40 1.319(7) . ?
N9 C42 1.314(7) . ?
N10 C43 1.353(7) . ?
N10 C47 1.322(7) . ?
N11 N12 1.399(6) . ?
N11 C48 1.318(7) . ?
N12 C49 1.317(7) . ?
N13 C57 1.328(8) . ?
N13 C61 1.344(8) . ?
N14 C62 1.349(8) . ?
N14 C66 1.345(8) . ?
C1 C2 1.423(9) . ?
C1 C6 1.435(8) . ?
C2 C3 1.354(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(10) . ?
C4 H4 0.9500 . ?
C4 C5 1.363(10) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(9) . ?
C6 C7 1.452(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.503(8) . ?
C10 C11 1.397(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.377(8) . ?
C14 C15 1.483(8) . ?
C16 C17 1.463(8) . ?
C17 C18 1.419(8) . ?
C17 C22 1.410(9) . ?
C18 H18 0.9500 . ?
C18 C19 1.351(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(10) . ?
C20 H20 0.9500 . ?
C20 C21 1.364(9) . ?
C21 C22 1.419(8) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 0.9500 . ?
C24 C25 1.395(10) . ?
C25 H25 0.9500 . ?
C25 C26 1.347(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.353(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.358(9) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.371(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.353(10) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.377(10) . ?
C33 H33 0.9500 . ?
C34 C35 1.419(9) . ?
C34 C39 1.400(9) . ?
C35 C36 1.375(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.366(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.421(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.391(9) . ?
C39 C40 1.476(9) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.464(8) . ?
C43 C44 1.386(8) . ?
C44 H44 0.9500 . ?
C44 C45 1.392(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.372(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.369(8) . ?
C47 C48 1.489(8) . ?
C49 C50 1.472(8) . ?
C50 C51 1.404(8) . ?
C50 C55 1.418(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.390(9) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.375(9) . ?
C54 C55 1.437(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.405(10) . ?
C58 H58 0.9500 . ?
C58 C59 1.364(11) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(11) . ?
C60 H60 0.9500 . ?
C60 C61 1.383(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.373(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.362(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.372(11) . ?
C65 H65 0.9500 . ?
C65 C66 1.386(9) . ?
C66 H66 0.9500 . ?
O17 C69 1.244(16) . ?
N15 C67 1.427(14) . ?
N15 C68 1.530(13) . ?
N15 C69 1.321(16) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?

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 O4 171.53(19) . . ?
O2 Cu1 N1 92.67(19) . . ?
O2 Cu1 N6 93.0(2) . . ?
O4 Cu1 N6 92.8(2) . . ?
N1 Cu1 O4 81.85(18) . . ?
N1 Cu1 N6 173.6(2) . . ?
O14 Cu2 O3 135.29(18) . . ?
N2 Cu2 O3 79.98(18) . . ?
N2 Cu2 O14 102.74(18) . . ?
N2 Cu2 N11 168.1(2) . . ?
N11 Cu2 O3 106.75(18) . . ?
N11 Cu2 O14 79.58(17) . . ?
O13 Cu3 N14 92.7(2) . . ?
O15 Cu3 O13 172.09(18) . . ?
O15 Cu3 N12 91.81(18) . . ?
O15 Cu3 N14 94.2(2) . . ?
N12 Cu3 O13 82.04(17) . . ?
N12 Cu3 N14 169.5(2) . . ?
O10 Cu4 O12 172.6(2) . . ?
O10 Cu4 N8 91.4(2) . . ?
O10 Cu4 N13 92.9(2) . . ?
O12 Cu4 N13 94.2(2) . . ?
N8 Cu4 O12 81.88(19) . . ?
N8 Cu4 N13 170.6(2) . . ?
O6 Cu5 O11 144.93(19) . . ?
N4 Cu5 O6 80.73(19) . . ?
N4 Cu5 O11 105.98(19) . . ?
N4 Cu5 N9 163.5(2) . . ?
N9 Cu5 O6 103.07(19) . . ?
N9 Cu5 O11 80.29(19) . . ?
O5 Cu6 N7 92.56(19) . . ?
O7 Cu6 O5 172.51(19) . . ?
O7 Cu6 N7 94.3(2) . . ?
N5 Cu6 O5 81.75(18) . . ?
N5 Cu6 O7 92.16(19) . . ?
N5 Cu6 N7 167.3(2) . . ?
C2 O1 C8 116.2(6) . . ?
C1 O2 Cu1 127.3(4) . . ?
C7 O3 Cu2 111.9(4) . . ?
C9 O4 Cu1 108.9(4) . . ?
C15 O5 Cu6 109.4(3) . . ?
C16 O6 Cu5 113.2(4) . . ?
C22 O7 Cu6 126.4(4) . . ?
C21 O8 C23 117.0(6) . . ?
C35 O9 C41 118.4(6) . . ?
C34 O10 Cu4 128.0(4) . . ?
C40 O11 Cu5 112.1(4) . . ?
C42 O12 Cu4 109.0(3) . . ?
C48 O13 Cu3 109.7(3) . . ?
C49 O14 Cu2 112.6(3) . . ?
C55 O15 Cu3 126.4(4) . . ?
C54 O16 C56 116.6(5) . . ?
N2 N1 Cu1 114.5(3) . . ?
C7 N1 Cu1 132.1(4) . . ?
C7 N1 N2 113.0(5) . . ?
N1 N2 Cu2 113.8(3) . . ?
C9 N2 Cu2 135.9(4) . . ?
C9 N2 N1 109.7(5) . . ?
C10 N3 C14 117.9(5) . . ?
N5 N4 Cu5 112.9(3) . . ?
C15 N4 Cu5 137.0(4) . . ?
C15 N4 N5 109.8(5) . . ?
N4 N5 Cu6 114.4(3) . . ?
C16 N5 Cu6 132.8(4) . . ?
C16 N5 N4 112.4(5) . . ?
C24 N6 Cu1 119.2(5) . . ?
C28 N6 Cu1 122.3(5) . . ?
C28 N6 C24 118.5(6) . . ?
C29 N7 Cu6 120.3(4) . . ?
C33 N7 Cu6 119.3(4) . . ?
C33 N7 C29 120.4(6) . . ?
N9 N8 Cu4 114.1(4) . . ?
C40 N8 Cu4 132.8(4) . . ?
C40 N8 N9 112.9(5) . . ?
N8 N9 Cu5 113.3(4) . . ?
C42 N9 Cu5 134.9(4) . . ?
C42 N9 N8 111.6(5) . . ?
C47 N10 C43 118.3(5) . . ?
N12 N11 Cu2 113.6(3) . . ?
C48 N11 Cu2 134.9(4) . . ?
C48 N11 N12 111.3(5) . . ?
N11 N12 Cu3 113.9(3) . . ?
C49 N12 Cu3 133.0(4) . . ?
C49 N12 N11 113.0(5) . . ?
C57 N13 Cu4 120.1(5) . . ?
C57 N13 C61 119.3(6) . . ?
C61 N13 Cu4 120.6(5) . . ?
C62 N14 Cu3 120.6(5) . . ?
C66 N14 Cu3 121.1(5) . . ?
C66 N14 C62 118.3(6) . . ?
O2 C1 C2 117.1(6) . . ?
O2 C1 C6 125.2(5) . . ?
C2 C1 C6 117.6(6) . . ?
O1 C2 C1 114.1(6) . . ?
C3 C2 O1 124.7(6) . . ?
C3 C2 C1 121.3(7) . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 120.9(7) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(7) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 122.8(7) . . ?
C6 C5 H5 118.6 . . ?
C1 C6 C7 123.4(6) . . ?
C5 C6 C1 118.5(6) . . ?
C5 C6 C7 118.1(6) . . ?
O3 C7 N1 121.2(6) . . ?
O3 C7 C6 119.7(6) . . ?
N1 C7 C6 119.1(6) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 N2 125.0(6) . . ?
O4 C9 C10 120.1(5) . . ?
N2 C9 C10 114.9(5) . . ?
N3 C10 C9 113.9(5) . . ?
N3 C10 C11 124.2(6) . . ?
C11 C10 C9 121.9(6) . . ?
C10 C11 H11 122.0 . . ?
C12 C11 C10 115.9(6) . . ?
C12 C11 H11 122.0 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(6) . . ?
C13 C12 H12 119.3 . . ?
C12 C13 H13 121.1 . . ?
C14 C13 C12 117.7(6) . . ?
C14 C13 H13 121.1 . . ?
N3 C14 C13 122.6(6) . . ?
N3 C14 C15 112.9(5) . . ?
C13 C14 C15 124.5(6) . . ?
O5 C15 N4 124.1(5) . . ?
O5 C15 C14 120.1(5) . . ?
N4 C15 C14 115.9(5) . . ?
O6 C16 N5 120.8(5) . . ?
O6 C16 C17 121.1(5) . . ?
N5 C16 C17 118.1(6) . . ?
C18 C17 C16 116.4(6) . . ?
C22 C17 C16 124.0(5) . . ?
C22 C17 C18 119.5(6) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 120.5 . . ?
C21 C20 C19 119.0(6) . . ?
C21 C20 H20 120.5 . . ?
O8 C21 C22 113.4(6) . . ?
C20 C21 O8 123.6(6) . . ?
C20 C21 C22 123.0(7) . . ?
O7 C22 C17 125.8(5) . . ?
O7 C22 C21 117.5(6) . . ?
C17 C22 C21 116.7(5) . . ?
O8 C23 H23A 109.5 . . ?
O8 C23 H23B 109.5 . . ?
O8 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24 120.1 . . ?
N6 C24 C25 119.8(7) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.1(8) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C27 119.9(7) . . ?
C27 C26 H26 120.0 . . ?
C26 C27 H27 120.4 . . ?
C26 C27 C28 119.1(8) . . ?
C28 C27 H27 120.4 . . ?
N6 C28 C27 122.5(7) . . ?
N6 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N7 C29 H29 119.4 . . ?
N7 C29 C30 121.2(7) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.8(7) . . ?
C31 C30 H30 120.1 . . ?
C30 C31 H31 120.6 . . ?
C30 C31 C32 118.8(7) . . ?
C32 C31 H31 120.6 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.2(7) . . ?
C33 C32 H32 119.9 . . ?
N7 C33 C32 119.6(7) . . ?
N7 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
O10 C34 C35 116.3(6) . . ?
O10 C34 C39 126.3(6) . . ?
C39 C34 C35 117.4(6) . . ?
O9 C35 C34 114.8(6) . . ?
O9 C35 C36 124.2(6) . . ?
C36 C35 C34 121.0(7) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 C35 121.1(7) . . ?
C37 C36 H36 119.4 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(8) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.5 . . ?
C39 C38 C37 118.9(8) . . ?
C39 C38 H38 120.5 . . ?
C34 C39 C40 122.7(6) . . ?
C38 C39 C34 121.6(6) . . ?
C38 C39 C40 115.6(6) . . ?
O11 C40 N8 121.1(6) . . ?
O11 C40 C39 120.1(5) . . ?
N8 C40 C39 118.8(6) . . ?
O9 C41 H41A 109.5 . . ?
O9 C41 H41B 109.5 . . ?
O9 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O12 C42 N9 122.4(5) . . ?
O12 C42 C43 120.9(5) . . ?
N9 C42 C43 116.7(5) . . ?
N10 C43 C42 113.5(5) . . ?
N10 C43 C44 121.5(6) . . ?
C44 C43 C42 125.0(5) . . ?
C43 C44 H44 120.9 . . ?
C43 C44 C45 118.2(6) . . ?
C45 C44 H44 120.9 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.1(6) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 121.3 . . ?
C47 C46 C45 117.5(6) . . ?
C47 C46 H46 121.3 . . ?
N10 C47 C46 124.4(6) . . ?
N10 C47 C48 112.7(5) . . ?
C46 C47 C48 122.9(6) . . ?
O13 C48 N11 122.7(5) . . ?
O13 C48 C47 121.2(5) . . ?
N11 C48 C47 116.1(5) . . ?
O14 C49 N12 121.0(5) . . ?
O14 C49 C50 120.4(5) . . ?
N12 C49 C50 118.5(5) . . ?
C51 C50 C49 116.6(5) . . ?
C51 C50 C55 121.3(5) . . ?
C55 C50 C49 122.1(5) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(6) . . ?
C52 C51 H51 119.9 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(6) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.2(6) . . ?
C54 C53 H53 119.9 . . ?
O16 C54 C53 124.1(5) . . ?
O16 C54 C55 113.6(5) . . ?
C53 C54 C55 122.3(6) . . ?
O15 C55 C50 127.6(5) . . ?
O15 C55 C54 116.5(5) . . ?
C50 C55 C54 115.8(5) . . ?
O16 C56 H56A 109.5 . . ?
O16 C56 H56B 109.5 . . ?
O16 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
N13 C57 H57 119.2 . . ?
N13 C57 C58 121.6(8) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 120.3 . . ?
C59 C58 C57 119.3(8) . . ?
C59 C58 H58 120.3 . . ?
C58 C59 H59 120.5 . . ?
C58 C59 C60 118.9(8) . . ?
C60 C59 H59 120.5 . . ?
C59 C60 H60 120.7 . . ?
C61 C60 C59 118.7(8) . . ?
C61 C60 H60 120.7 . . ?
N13 C61 C60 122.1(8) . . ?
N13 C61 H61 119.0 . . ?
C60 C61 H61 119.0 . . ?
N14 C62 H62 119.4 . . ?
N14 C62 C63 121.3(7) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 119.6 . . ?
C64 C63 C62 120.9(8) . . ?
C64 C63 H63 119.6 . . ?
C63 C64 H64 120.9 . . ?
C63 C64 C65 118.1(7) . . ?
C65 C64 H64 120.9 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(8) . . ?
C66 C65 H65 120.1 . . ?
N14 C66 C65 121.6(7) . . ?
N14 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C67 N15 C68 121.8(11) . . ?
C69 N15 C67 119.0(13) . . ?
C69 N15 C68 118.0(12) . . ?
N15 C67 H67A 109.5 . . ?
N15 C67 H67B 109.5 . . ?
N15 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N15 C68 H68A 109.5 . . ?
N15 C68 H68B 109.5 . . ?
N15 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O17 C69 N15 121.8(14) . . ?
O17 C69 H69 119.1 . . ?
N15 C69 H69 119.1 . . ?

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 O2 C1 C2 -178.7(4) . . . . ?
Cu1 O2 C1 C6 2.0(9) . . . . ?
Cu1 O4 C9 N2 -1.3(7) . . . . ?
Cu1 O4 C9 C10 177.3(4) . . . . ?
Cu1 N1 N2 Cu2 173.9(2) . . . . ?
Cu1 N1 N2 C9 0.9(6) . . . . ?
Cu1 N1 C7 O3 -173.4(4) . . . . ?
Cu1 N1 C7 C6 5.4(9) . . . . ?
Cu1 N6 C24 C25 177.5(5) . . . . ?
Cu1 N6 C28 C27 -177.5(5) . . . . ?
Cu2 O3 C7 N1 1.8(7) . . . . ?
Cu2 O3 C7 C6 -177.0(4) . . . . ?
Cu2 O14 C49 N12 -2.6(7) . . . . ?
Cu2 O14 C49 C50 175.1(4) . . . . ?
Cu2 N2 C9 O4 -170.3(4) . . . . ?
Cu2 N2 C9 C10 10.9(9) . . . . ?
Cu2 N11 N12 Cu3 -175.2(2) . . . . ?
Cu2 N11 N12 C49 1.5(6) . . . . ?
Cu2 N11 C48 O13 179.2(4) . . . . ?
Cu2 N11 C48 C47 1.9(9) . . . . ?
Cu3 O13 C48 N11 -7.1(7) . . . . ?
Cu3 O13 C48 C47 170.2(5) . . . . ?
Cu3 O15 C55 C50 3.2(9) . . . . ?
Cu3 O15 C55 C54 -174.9(4) . . . . ?
Cu3 N12 C49 O14 176.6(4) . . . . ?
Cu3 N12 C49 C50 -1.2(9) . . . . ?
Cu3 N14 C62 C63 -177.8(6) . . . . ?
Cu3 N14 C66 C65 178.1(5) . . . . ?
Cu4 O10 C34 C35 179.0(4) . . . . ?
Cu4 O10 C34 C39 -0.1(9) . . . . ?
Cu4 O12 C42 N9 -10.6(7) . . . . ?
Cu4 O12 C42 C43 166.6(4) . . . . ?
Cu4 N8 N9 Cu5 -172.7(2) . . . . ?
Cu4 N8 N9 C42 3.0(6) . . . . ?
Cu4 N8 C40 O11 176.0(4) . . . . ?
Cu4 N8 C40 C39 -3.4(9) . . . . ?
Cu4 N13 C57 C58 178.4(5) . . . . ?
Cu4 N13 C61 C60 -178.1(5) . . . . ?
Cu5 O6 C16 N5 -3.2(7) . . . . ?
Cu5 O6 C16 C17 177.7(5) . . . . ?
Cu5 O11 C40 N8 -5.5(7) . . . . ?
Cu5 O11 C40 C39 174.0(4) . . . . ?
Cu5 N4 N5 Cu6 -174.1(2) . . . . ?
Cu5 N4 N5 C16 -0.6(6) . . . . ?
Cu5 N4 C15 O5 178.6(4) . . . . ?
Cu5 N4 C15 C14 0.2(9) . . . . ?
Cu5 N9 C42 O12 180.0(4) . . . . ?
Cu5 N9 C42 C43 2.6(9) . . . . ?
Cu6 O5 C15 N4 -8.5(7) . . . . ?
Cu6 O5 C15 C14 169.8(4) . . . . ?
Cu6 O7 C22 C17 5.9(10) . . . . ?
Cu6 O7 C22 C21 -175.2(4) . . . . ?
Cu6 N5 C16 O6 174.5(4) . . . . ?
Cu6 N5 C16 C17 -6.4(9) . . . . ?
Cu6 N7 C29 C30 180.0(5) . . . . ?
Cu6 N7 C33 C32 -178.5(5) . . . . ?
O1 C2 C3 C4 179.1(7) . . . . ?
O2 Cu1 O4 C9 51.3(13) . . . . ?
O2 Cu1 N1 N2 -174.8(4) . . . . ?
O2 Cu1 N1 C7 -3.1(6) . . . . ?
O2 Cu1 N6 C24 -5.1(5) . . . . ?
O2 Cu1 N6 C28 173.5(5) . . . . ?
O2 C1 C2 O1 1.0(8) . . . . ?
O2 C1 C2 C3 -179.1(6) . . . . ?
O2 C1 C6 C5 -179.8(6) . . . . ?
O2 C1 C6 C7 0.2(10) . . . . ?
O3 Cu2 O14 C49 105.9(4) . . . . ?
O3 Cu2 N2 N1 0.3(4) . . . . ?
O3 Cu2 N2 C9 170.7(6) . . . . ?
O3 Cu2 N11 N12 -136.5(4) . . . . ?
O3 Cu2 N11 C48 48.7(6) . . . . ?
O4 Cu1 O2 C1 -50.2(14) . . . . ?
O4 Cu1 N1 N2 -1.3(4) . . . . ?
O4 Cu1 N1 C7 170.5(6) . . . . ?
O4 Cu1 N6 C24 -178.9(5) . . . . ?
O4 Cu1 N6 C28 -0.3(5) . . . . ?
O4 C9 C10 N3 -151.7(5) . . . . ?
O4 C9 C10 C11 29.8(9) . . . . ?
O5 Cu6 O7 C22 -43.3(17) . . . . ?
O5 Cu6 N5 N4 -3.9(4) . . . . ?
O5 Cu6 N5 C16 -175.7(6) . . . . ?
O5 Cu6 N7 C29 -0.4(5) . . . . ?
O5 Cu6 N7 C33 178.2(5) . . . . ?
O6 Cu5 O11 C40 103.9(5) . . . . ?
O6 Cu5 N4 N5 -0.7(4) . . . . ?
O6 Cu5 N4 C15 -173.7(7) . . . . ?
O6 Cu5 N9 N8 -148.3(4) . . . . ?
O6 Cu5 N9 C42 37.4(6) . . . . ?
O6 C16 C17 C18 -3.3(9) . . . . ?
O6 C16 C17 C22 179.9(6) . . . . ?
O7 Cu6 O5 C15 42.0(16) . . . . ?
O7 Cu6 N5 N4 -179.5(4) . . . . ?
O7 Cu6 N5 C16 8.7(6) . . . . ?
O7 Cu6 N7 C29 176.5(5) . . . . ?
O7 Cu6 N7 C33 -4.9(5) . . . . ?
O8 C21 C22 O7 -0.2(9) . . . . ?
O8 C21 C22 C17 178.7(6) . . . . ?
O9 C35 C36 C37 177.0(7) . . . . ?
O10 Cu4 O12 C42 33.5(16) . . . . ?
O10 Cu4 N8 N9 176.5(4) . . . . ?
O10 Cu4 N8 C40 2.8(6) . . . . ?
O10 Cu4 N13 C57 -3.5(5) . . . . ?
O10 Cu4 N13 C61 175.2(5) . . . . ?
O10 C34 C35 O9 0.1(8) . . . . ?
O10 C34 C35 C36 179.4(6) . . . . ?
O10 C34 C39 C38 -177.6(6) . . . . ?
O10 C34 C39 C40 -0.1(10) . . . . ?
O11 Cu5 O6 C16 106.7(5) . . . . ?
O11 Cu5 N4 N5 -145.4(4) . . . . ?
O11 Cu5 N4 C15 41.6(7) . . . . ?
O11 Cu5 N9 N8 -3.9(4) . . . . ?
O11 Cu5 N9 C42 -178.3(6) . . . . ?
O12 Cu4 O10 C34 -25.2(17) . . . . ?
O12 Cu4 N8 N9 -6.6(4) . . . . ?
O12 Cu4 N8 C40 179.7(6) . . . . ?
O12 Cu4 N13 C57 178.5(5) . . . . ?
O12 Cu4 N13 C61 -2.7(5) . . . . ?
O12 C42 C43 N10 -138.8(6) . . . . ?
O12 C42 C43 C44 40.6(9) . . . . ?
O13 Cu3 O15 C55 -45.2(15) . . . . ?
O13 Cu3 N12 N11 -3.5(4) . . . . ?
O13 Cu3 N12 C49 -179.3(6) . . . . ?
O13 Cu3 N14 C62 5.8(5) . . . . ?
O13 Cu3 N14 C66 -173.4(5) . . . . ?
O14 Cu2 O3 C7 97.0(4) . . . . ?
O14 Cu2 N2 N1 -134.1(4) . . . . ?
O14 Cu2 N2 C9 36.3(6) . . . . ?
O14 Cu2 N11 N12 -2.2(4) . . . . ?
O14 Cu2 N11 C48 -177.0(6) . . . . ?
O14 C49 C50 C51 -0.6(9) . . . . ?
O14 C49 C50 C55 177.5(6) . . . . ?
O15 Cu3 O13 C48 44.6(15) . . . . ?
O15 Cu3 N12 N11 -178.5(4) . . . . ?
O15 Cu3 N12 C49 5.7(6) . . . . ?
O15 Cu3 N14 C62 -178.2(5) . . . . ?
O15 Cu3 N14 C66 2.6(5) . . . . ?
O16 C54 C55 O15 -3.0(8) . . . . ?
O16 C54 C55 C50 178.7(5) . . . . ?
N1 Cu1 O2 C1 -0.8(5) . . . . ?
N1 Cu1 O4 C9 1.4(4) . . . . ?
N1 Cu1 N6 C24 148.2(18) . . . . ?
N1 Cu1 N6 C28 -33(2) . . . . ?
N1 N2 C9 O4 0.3(8) . . . . ?
N1 N2 C9 C10 -178.4(5) . . . . ?
N2 Cu2 O3 C7 -1.1(4) . . . . ?
N2 Cu2 O14 C49 -165.5(4) . . . . ?
N2 Cu2 N11 N12 100.3(9) . . . . ?
N2 Cu2 N11 C48 -74.5(11) . . . . ?
N2 N1 C7 O3 -1.6(8) . . . . ?
N2 N1 C7 C6 177.2(5) . . . . ?
N2 C9 C10 N3 27.1(8) . . . . ?
N2 C9 C10 C11 -151.4(6) . . . . ?
N3 C10 C11 C12 -0.3(11) . . . . ?
N3 C14 C15 O5 -148.8(6) . . . . ?
N3 C14 C15 N4 29.6(8) . . . . ?
N4 Cu5 O6 C16 2.0(4) . . . . ?
N4 Cu5 O11 C40 -159.4(4) . . . . ?
N4 Cu5 N9 N8 110.1(7) . . . . ?
N4 Cu5 N9 C42 -64.3(10) . . . . ?
N4 N5 C16 O6 2.6(8) . . . . ?
N4 N5 C16 C17 -178.3(5) . . . . ?
N5 Cu6 O5 C15 6.2(4) . . . . ?
N5 Cu6 O7 C22 -7.9(5) . . . . ?
N5 Cu6 N7 C29 -63.5(11) . . . . ?
N5 Cu6 N7 C33 115.1(10) . . . . ?
N5 N4 C15 O5 5.4(8) . . . . ?
N5 N4 C15 C14 -172.9(5) . . . . ?
N5 C16 C17 C18 177.6(6) . . . . ?
N5 C16 C17 C22 0.8(10) . . . . ?
N6 Cu1 O2 C1 176.3(5) . . . . ?
N6 Cu1 O4 C9 -175.2(4) . . . . ?
N6 Cu1 N1 N2 32(2) . . . . ?
N6 Cu1 N1 C7 -156.4(17) . . . . ?
N6 C24 C25 C26 0.5(11) . . . . ?
N7 Cu6 O5 C15 -162.3(4) . . . . ?
N7 Cu6 O7 C22 161.1(5) . . . . ?
N7 Cu6 N5 N4 60.2(11) . . . . ?
N7 Cu6 N5 C16 -111.6(10) . . . . ?
N7 C29 C30 C31 -1.2(11) . . . . ?
N8 Cu4 O10 C34 -0.8(5) . . . . ?
N8 Cu4 O12 C42 8.9(4) . . . . ?
N8 Cu4 N13 C57 113.5(13) . . . . ?
N8 Cu4 N13 C61 -67.8(14) . . . . ?
N8 N9 C42 O12 5.5(8) . . . . ?
N8 N9 C42 C43 -171.8(5) . . . . ?
N9 Cu5 O6 C16 -161.6(4) . . . . ?
N9 Cu5 O11 C40 5.0(4) . . . . ?
N9 Cu5 N4 N5 104.1(8) . . . . ?
N9 Cu5 N4 C15 -68.8(10) . . . . ?
N9 N8 C40 O11 2.2(8) . . . . ?
N9 N8 C40 C39 -177.2(5) . . . . ?
N9 C42 C43 N10 38.6(8) . . . . ?
N9 C42 C43 C44 -142.0(7) . . . . ?
N10 C43 C44 C45 -1.8(10) . . . . ?
N10 C47 C48 O13 -153.9(6) . . . . ?
N10 C47 C48 N11 23.6(8) . . . . ?
N11 Cu2 O3 C7 -171.0(4) . . . . ?
N11 Cu2 O14 C49 2.6(4) . . . . ?
N11 Cu2 N2 N1 125.8(9) . . . . ?
N11 Cu2 N2 C9 -63.8(12) . . . . ?
N11 N12 C49 O14 0.8(8) . . . . ?
N11 N12 C49 C50 -177.0(5) . . . . ?
N12 Cu3 O13 C48 5.4(4) . . . . ?
N12 Cu3 O15 C55 -6.4(5) . . . . ?
N12 Cu3 N14 C62 -53.6(14) . . . . ?
N12 Cu3 N14 C66 127.2(11) . . . . ?
N12 N11 C48 O13 4.4(8) . . . . ?
N12 N11 C48 C47 -173.0(5) . . . . ?
N12 C49 C50 C51 177.2(6) . . . . ?
N12 C49 C50 C55 -4.7(9) . . . . ?
N13 Cu4 O10 C34 170.8(5) . . . . ?
N13 Cu4 O12 C42 -162.5(4) . . . . ?
N13 Cu4 N8 N9 59.4(14) . . . . ?
N13 Cu4 N8 C40 -114.4(13) . . . . ?
N13 C57 C58 C59 -1.4(11) . . . . ?
N14 Cu3 O13 C48 -165.4(4) . . . . ?
N14 Cu3 O15 C55 164.9(5) . . . . ?
N14 Cu3 N12 N11 56.7(13) . . . . ?
N14 Cu3 N12 C49 -119.1(11) . . . . ?
N14 C62 C63 C64 -0.9(12) . . . . ?
C1 C2 C3 C4 -0.8(11) . . . . ?
C1 C6 C7 O3 175.1(6) . . . . ?
C1 C6 C7 N1 -3.8(9) . . . . ?
C2 C1 C6 C5 0.9(9) . . . . ?
C2 C1 C6 C7 -179.1(6) . . . . ?
C2 C3 C4 C5 0.1(13) . . . . ?
C3 C4 C5 C6 1.2(13) . . . . ?
C4 C5 C6 C1 -1.6(12) . . . . ?
C4 C5 C6 C7 178.4(8) . . . . ?
C5 C6 C7 O3 -4.9(9) . . . . ?
C5 C6 C7 N1 176.2(6) . . . . ?
C6 C1 C2 O1 -179.6(5) . . . . ?
C6 C1 C2 C3 0.3(10) . . . . ?
C7 N1 N2 Cu2 0.5(6) . . . . ?
C7 N1 N2 C9 -172.4(5) . . . . ?
C8 O1 C2 C1 173.2(6) . . . . ?
C8 O1 C2 C3 -6.7(10) . . . . ?
C9 C10 C11 C12 178.1(6) . . . . ?
C10 N3 C14 C13 2.9(9) . . . . ?
C10 N3 C14 C15 -179.6(5) . . . . ?
C10 C11 C12 C13 -1.0(11) . . . . ?
C11 C12 C13 C14 3.1(11) . . . . ?
C12 C13 C14 N3 -4.1(10) . . . . ?
C12 C13 C14 C15 178.7(7) . . . . ?
C13 C14 C15 O5 28.6(10) . . . . ?
C13 C14 C15 N4 -153.0(6) . . . . ?
C14 N3 C10 C9 -179.2(5) . . . . ?
C14 N3 C10 C11 -0.6(9) . . . . ?
C15 N4 N5 Cu6 0.8(6) . . . . ?
C15 N4 N5 C16 174.3(5) . . . . ?
C16 C17 C18 C19 179.8(7) . . . . ?
C16 C17 C22 O7 -0.9(11) . . . . ?
C16 C17 C22 C21 -179.7(6) . . . . ?
C17 C18 C19 C20 1.8(12) . . . . ?
C18 C17 C22 O7 -177.6(6) . . . . ?
C18 C17 C22 C21 3.6(9) . . . . ?
C18 C19 C20 C21 -0.7(12) . . . . ?
C19 C20 C21 O8 179.6(7) . . . . ?
C19 C20 C21 C22 1.2(11) . . . . ?
C20 C21 C22 O7 178.4(6) . . . . ?
C20 C21 C22 C17 -2.6(10) . . . . ?
C22 C17 C18 C19 -3.3(11) . . . . ?
C23 O8 C21 C20 -0.9(10) . . . . ?
C23 O8 C21 C22 177.7(6) . . . . ?
C24 N6 C28 C27 1.1(10) . . . . ?
C24 C25 C26 C27 0.3(12) . . . . ?
C25 C26 C27 C28 -0.3(12) . . . . ?
C26 C27 C28 N6 -0.3(11) . . . . ?
C28 N6 C24 C25 -1.2(10) . . . . ?
C29 N7 C33 C32 0.1(10) . . . . ?
C29 C30 C31 C32 -0.5(12) . . . . ?
C30 C31 C32 C33 2.0(12) . . . . ?
C31 C32 C33 N7 -1.8(11) . . . . ?
C33 N7 C29 C30 1.4(10) . . . . ?
C34 C35 C36 C37 -2.2(12) . . . . ?
C34 C39 C40 O11 -177.7(6) . . . . ?
C34 C39 C40 N8 1.8(9) . . . . ?
C35 C34 C39 C38 3.3(9) . . . . ?
C35 C34 C39 C40 -179.2(6) . . . . ?
C35 C36 C37 C38 4.1(13) . . . . ?
C36 C37 C38 C39 -2.2(12) . . . . ?
C37 C38 C39 C34 -1.5(11) . . . . ?
C37 C38 C39 C40 -179.2(7) . . . . ?
C38 C39 C40 O11 -0.1(9) . . . . ?
C38 C39 C40 N8 179.4(6) . . . . ?
C39 C34 C35 O9 179.2(6) . . . . ?
C39 C34 C35 C36 -1.5(10) . . . . ?
C40 N8 N9 Cu5 2.3(6) . . . . ?
C40 N8 N9 C42 178.0(5) . . . . ?
C41 O9 C35 C34 -178.7(6) . . . . ?
C41 O9 C35 C36 2.0(10) . . . . ?
C42 C43 C44 C45 178.9(7) . . . . ?
C43 N10 C47 C46 0.4(9) . . . . ?
C43 N10 C47 C48 178.3(5) . . . . ?
C43 C44 C45 C46 1.9(11) . . . . ?
C44 C45 C46 C47 -0.9(11) . . . . ?
C45 C46 C47 N10 -0.3(11) . . . . ?
C45 C46 C47 C48 -178.0(6) . . . . ?
C46 C47 C48 O13 24.0(9) . . . . ?
C46 C47 C48 N11 -158.5(6) . . . . ?
C47 N10 C43 C42 -179.9(5) . . . . ?
C47 N10 C43 C44 0.7(9) . . . . ?
C48 N11 N12 Cu3 0.9(6) . . . . ?
C48 N11 N12 C49 177.6(5) . . . . ?
C49 C50 C51 C52 179.5(6) . . . . ?
C49 C50 C55 O15 3.7(10) . . . . ?
C49 C50 C55 C54 -178.2(5) . . . . ?
C50 C51 C52 C53 -2.1(11) . . . . ?
C51 C50 C55 O15 -178.3(6) . . . . ?
C51 C50 C55 C54 -0.2(9) . . . . ?
C51 C52 C53 C54 1.7(11) . . . . ?
C52 C53 C54 O16 -179.3(6) . . . . ?
C52 C53 C54 C55 -0.5(10) . . . . ?
C53 C54 C55 O15 178.1(6) . . . . ?
C53 C54 C55 C50 -0.3(9) . . . . ?
C55 C50 C51 C52 1.4(10) . . . . ?
C56 O16 C54 C53 -2.7(10) . . . . ?
C56 O16 C54 C55 178.4(6) . . . . ?
C57 N13 C61 C60 0.7(10) . . . . ?
C57 C58 C59 C60 2.8(12) . . . . ?
C58 C59 C60 C61 -2.4(12) . . . . ?
C59 C60 C61 N13 0.7(11) . . . . ?
C61 N13 C57 C58 -0.4(10) . . . . ?
C62 N14 C66 C65 -1.1(10) . . . . ?
C62 C63 C64 C65 0.1(13) . . . . ?
C63 C64 C65 C66 0.1(12) . . . . ?
C64 C65 C66 N14 0.4(11) . . . . ?
C66 N14 C62 C63 1.4(10) . . . . ?
C67 N15 C69 O17 -177.1(19) . . . . ?
C68 N15 C69 O17 -10(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_details          
;

;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 186 44 ' '
2 0.800 0.250 0.222 206 41 ' '
3 0.200 0.750 0.277 207 41 ' '
4 0.000 0.500 0.500 186 44 ' '
5 0.800 0.250 0.722 206 41 ' '
6 0.200 0.750 0.777 206 41 ' '

