# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1443209'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;


# start Validation Reply Form ============================================

_vrf_PLAT915_1                   
;
PROBLEM: Low Friedel Pair Coverage ....(No Flack x Check)         42 %
RESPONSE: The absolute configuration is not applicable because the
compoound is not a chiral molecule. 
;


# end Validation Reply Form ==============================================  




_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H43 B Cu N7, C H2 Cl2'
_chemical_formula_sum            'C37 H45 B Cl2 Cu N7'
_chemical_formula_weight         733.05
_chemical_absolute_configuration .

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'

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

_cell_length_a                   16.3142(6)
_cell_length_b                   11.7106(4)
_cell_length_c                   19.3881(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3704.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9229
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      30.48

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6993
_exptl_absorpt_correction_T_max  0.8018
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            45530
_diffrn_reflns_av_R_equivalents  0.0191
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         30.51
_reflns_number_total             8145
_reflns_number_gt                7523
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+0.7189P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(8)
_refine_ls_number_reflns         8145
_refine_ls_number_parameters     443
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0808
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.766583(11) 0.480125(18) 0.568996(14) 0.02438(5) Uani 1 1 d . . .
N1 N 0.69611(8) 0.62787(12) 0.57767(8) 0.0222(3) Uani 1 1 d . . .
N2 N 0.62097(8) 0.61252(13) 0.60696(8) 0.0210(3) Uani 1 1 d . . .
N3 N 0.73668(8) 0.43850(14) 0.67066(8) 0.0224(3) Uani 1 1 d . . .
N4 N 0.65663(9) 0.45142(13) 0.68805(8) 0.0212(3) Uani 1 1 d . . .
N5 N 0.66541(8) 0.39433(13) 0.53310(8) 0.0223(3) Uani 1 1 d . . .
N6 N 0.59567(7) 0.40847(11) 0.57104(10) 0.0217(2) Uani 1 1 d . . .
N7 N 0.88310(13) 0.4708(3) 0.54505(14) 0.0691(8) Uani 1 1 d U . .
H7A H 0.8893 0.4268 0.5067 0.104 Uiso 1 1 calc R . .
H7B H 0.9113 0.4392 0.5807 0.104 Uiso 1 1 calc R . .
H7C H 0.9027 0.5422 0.5366 0.104 Uiso 1 1 calc R . .
C1 C 0.70121(10) 0.73753(14) 0.55992(10) 0.0232(3) Uani 1 1 d . . .
C2 C 0.62888(11) 0.79484(15) 0.57762(12) 0.0289(4) Uani 1 1 d . . .
H2 H 0.6162 0.8731 0.5705 0.035 Uiso 1 1 calc R . .
C3 C 0.57994(11) 0.71212(16) 0.60784(10) 0.0250(3) Uani 1 1 d . . .
H3 H 0.5265 0.7238 0.6261 0.030 Uiso 1 1 calc R . .
C4 C 0.77749(10) 0.78018(15) 0.52661(10) 0.0217(3) Uani 1 1 d . . .
C5 C 0.82995(9) 0.85344(13) 0.56295(11) 0.0226(3) Uani 1 1 d . . .
C6 C 0.90237(11) 0.89036(15) 0.53139(11) 0.0260(3) Uani 1 1 d . . .
H6 H 0.9379 0.9401 0.5560 0.031 Uiso 1 1 calc R . .
C7 C 0.92376(10) 0.85632(15) 0.46516(11) 0.0259(3) Uani 1 1 d . . .
C8 C 0.87120(11) 0.78322(16) 0.43003(10) 0.0256(3) Uani 1 1 d . . .
H8 H 0.8851 0.7593 0.3847 0.031 Uiso 1 1 calc R . .
C9 C 0.79828(11) 0.74405(15) 0.45978(10) 0.0244(3) Uani 1 1 d . . .
C10 C 0.81057(13) 0.89232(17) 0.63513(11) 0.0311(4) Uani 1 1 d . . .
H10A H 0.7724 0.9569 0.6333 0.047 Uiso 1 1 calc R . .
H10B H 0.8612 0.9161 0.6582 0.047 Uiso 1 1 calc R . .
H10C H 0.7855 0.8293 0.6609 0.047 Uiso 1 1 calc R . .
C11 C 1.00256(12) 0.8977(2) 0.43291(13) 0.0363(4) Uani 1 1 d . . .
H11A H 1.0492 0.8689 0.4596 0.054 Uiso 1 1 calc R . .
H11B H 1.0034 0.9813 0.4328 0.054 Uiso 1 1 calc R . .
H11C H 1.0062 0.8696 0.3854 0.054 Uiso 1 1 calc R . .
C12 C 0.74343(13) 0.6661(2) 0.41879(12) 0.0366(5) Uani 1 1 d . . .
H12A H 0.7678 0.6523 0.3734 0.055 Uiso 1 1 calc R . .
H12B H 0.6896 0.7020 0.4131 0.055 Uiso 1 1 calc R . .
H12C H 0.7372 0.5934 0.4433 0.055 Uiso 1 1 calc R . .
C13 C 0.77731(10) 0.41550(15) 0.72848(10) 0.0214(3) Uani 1 1 d . . .
C14 C 0.72358(11) 0.41216(18) 0.78455(10) 0.0274(4) Uani 1 1 d . . .
H14 H 0.7364 0.3969 0.8314 0.033 Uiso 1 1 calc R . .
C15 C 0.64753(11) 0.43593(16) 0.75656(10) 0.0241(3) Uani 1 1 d . . .
H15 H 0.5974 0.4406 0.7814 0.029 Uiso 1 1 calc R . .
C16 C 0.86807(9) 0.40387(14) 0.72426(9) 0.0202(3) Uani 1 1 d . . .
C17 C 0.90555(10) 0.29652(15) 0.72218(10) 0.0227(3) Uani 1 1 d . . .
C18 C 0.99024(11) 0.28987(17) 0.71365(11) 0.0279(4) Uani 1 1 d . . .
H18 H 1.0158 0.2170 0.7124 0.033 Uiso 1 1 calc R . .
C19 C 1.03810(11) 0.38722(19) 0.70699(11) 0.0303(4) Uani 1 1 d . . .
C20 C 0.99990(12) 0.49315(17) 0.70930(12) 0.0286(4) Uani 1 1 d . . .
H20 H 1.0321 0.5602 0.7045 0.034 Uiso 1 1 calc R . .
C21 C 0.91591(11) 0.50351(15) 0.71839(11) 0.0242(3) Uani 1 1 d . . .
C22 C 0.85569(13) 0.18823(17) 0.72733(14) 0.0327(4) Uani 1 1 d . . .
H22A H 0.8916 0.1221 0.7206 0.049 Uiso 1 1 calc R . .
H22B H 0.8130 0.1885 0.6917 0.049 Uiso 1 1 calc R . .
H22C H 0.8301 0.1839 0.7730 0.049 Uiso 1 1 calc R . .
C23 C 1.12989(13) 0.3769(2) 0.69790(17) 0.0496(7) Uani 1 1 d . . .
H23A H 1.1485 0.4322 0.6633 0.074 Uiso 1 1 calc R . .
H23B H 1.1435 0.2995 0.6826 0.074 Uiso 1 1 calc R . .
H23C H 1.1572 0.3924 0.7420 0.074 Uiso 1 1 calc R . .
C24 C 0.87692(12) 0.62025(17) 0.72119(14) 0.0366(5) Uani 1 1 d . . .
H24A H 0.9198 0.6789 0.7207 0.055 Uiso 1 1 calc R . .
H24B H 0.8446 0.6273 0.7636 0.055 Uiso 1 1 calc R . .
H24C H 0.8411 0.6304 0.6811 0.055 Uiso 1 1 calc R . .
C25 C 0.64861(11) 0.31830(15) 0.48374(10) 0.0235(3) Uani 1 1 d . . .
C26 C 0.56637(11) 0.28264(17) 0.48930(12) 0.0295(4) Uani 1 1 d . . .
H26 H 0.5381 0.2298 0.4608 0.035 Uiso 1 1 calc R . .
C27 C 0.53619(10) 0.34162(15) 0.54539(10) 0.0255(3) Uani 1 1 d . . .
H27 H 0.4820 0.3359 0.5630 0.031 Uiso 1 1 calc R . .
C28 C 0.71531(11) 0.28419(15) 0.43604(10) 0.0236(3) Uani 1 1 d . . .
C29 C 0.71921(11) 0.32717(16) 0.36881(10) 0.0251(3) Uani 1 1 d . . .
C30 C 0.78625(12) 0.29980(18) 0.32753(11) 0.0300(4) Uani 1 1 d . . .
H30 H 0.7891 0.3296 0.2820 0.036 Uiso 1 1 calc R . .
C31 C 0.84895(12) 0.23006(17) 0.35124(11) 0.0302(4) Uani 1 1 d . . .
C32 C 0.84333(13) 0.18573(19) 0.41714(13) 0.0323(4) Uani 1 1 d . . .
H32 H 0.8852 0.1362 0.4334 0.039 Uiso 1 1 calc R . .
C33 C 0.77762(12) 0.21199(17) 0.46036(11) 0.0279(4) Uani 1 1 d . . .
C34 C 0.65326(14) 0.4031(2) 0.34034(12) 0.0360(4) Uani 1 1 d . . .
H34A H 0.6707 0.4338 0.2957 0.054 Uiso 1 1 calc R . .
H34B H 0.6432 0.4663 0.3724 0.054 Uiso 1 1 calc R . .
H34C H 0.6027 0.3589 0.3343 0.054 Uiso 1 1 calc R . .
C35 C 0.92269(14) 0.2055(2) 0.30653(14) 0.0425(5) Uani 1 1 d . . .
H35A H 0.9532 0.1409 0.3258 0.064 Uiso 1 1 calc R . .
H35B H 0.9582 0.2730 0.3051 0.064 Uiso 1 1 calc R . .
H35C H 0.9045 0.1867 0.2597 0.064 Uiso 1 1 calc R . .
C36 C 0.77411(15) 0.1631(2) 0.53203(13) 0.0448(6) Uani 1 1 d . . .
H36A H 0.8203 0.1109 0.5389 0.067 Uiso 1 1 calc R . .
H36B H 0.7225 0.1214 0.5381 0.067 Uiso 1 1 calc R . .
H36C H 0.7772 0.2252 0.5658 0.067 Uiso 1 1 calc R . .
B1 B 0.59505(11) 0.49199(16) 0.63280(11) 0.0200(3) Uani 1 1 d . . .
H1 H 0.5388 0.4956 0.6531 0.024 Uiso 1 1 calc R . .
Cl1 Cl -0.05276(6) 0.48838(7) 0.38232(4) 0.05898(19) Uani 1 1 d . . .
Cl2 Cl 0.12136(6) 0.50299(7) 0.41690(6) 0.0676(2) Uani 1 1 d . . .
C37 C 0.03258(18) 0.5789(2) 0.39328(15) 0.0490(6) Uani 1 1 d . . .
H37A H 0.0430 0.6204 0.3497 0.059 Uiso 1 1 calc R . .
H37B H 0.0200 0.6361 0.4294 0.059 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 1.960(2) . ?
Cu1 N5 2.0538(15) . ?
Cu1 N1 2.0841(14) . ?
Cu1 N3 2.0882(16) . ?
N1 C1 1.332(2) . ?
N1 N2 1.3628(19) . ?
N2 C3 1.345(2) . ?
N2 B1 1.556(2) . ?
N3 C13 1.330(2) . ?
N3 N4 1.3573(19) . ?
N4 C15 1.349(2) . ?
N4 B1 1.543(2) . ?
N5 C25 1.336(2) . ?
N5 N6 1.3649(19) . ?
N6 C27 1.342(2) . ?
N6 B1 1.546(3) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
N7 H7C 0.9100 . ?
C1 C2 1.400(2) . ?
C1 C4 1.488(2) . ?
C2 C3 1.385(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.402(2) . ?
C4 C9 1.404(3) . ?
C5 C6 1.399(2) . ?
C5 C10 1.505(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C11 1.509(3) . ?
C8 C9 1.399(2) . ?
C8 H8 0.9500 . ?
C9 C12 1.505(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.397(3) . ?
C13 C16 1.489(2) . ?
C14 C15 1.382(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.399(2) . ?
C16 C21 1.408(2) . ?
C17 C18 1.394(2) . ?
C17 C22 1.510(3) . ?
C18 C19 1.388(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 C23 1.513(3) . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C24 1.509(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.409(2) . ?
C25 C28 1.483(3) . ?
C26 C27 1.379(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.399(3) . ?
C28 C33 1.404(3) . ?
C29 C30 1.393(3) . ?
C29 C34 1.501(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 C35 1.510(3) . ?
C32 C33 1.395(3) . ?
C32 H32 0.9500 . ?
C33 C36 1.504(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
B1 H1 1.0000 . ?
Cl1 C37 1.763(3) . ?
Cl2 C37 1.760(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?

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
N7 Cu1 N5 132.22(11) . . ?
N7 Cu1 N1 126.90(12) . . ?
N5 Cu1 N1 89.43(6) . . ?
N7 Cu1 N3 115.93(9) . . ?
N5 Cu1 N3 91.02(6) . . ?
N1 Cu1 N3 89.36(6) . . ?
C1 N1 N2 106.92(13) . . ?
C1 N1 Cu1 138.15(12) . . ?
N2 N1 Cu1 114.86(10) . . ?
C3 N2 N1 109.80(14) . . ?
C3 N2 B1 130.33(14) . . ?
N1 N2 B1 119.87(13) . . ?
C13 N3 N4 107.02(15) . . ?
C13 N3 Cu1 136.59(12) . . ?
N4 N3 Cu1 115.67(11) . . ?
C15 N4 N3 109.60(15) . . ?
C15 N4 B1 130.79(15) . . ?
N3 N4 B1 119.22(14) . . ?
C25 N5 N6 107.22(14) . . ?
C25 N5 Cu1 137.21(12) . . ?
N6 N5 Cu1 115.33(11) . . ?
C27 N6 N5 109.40(15) . . ?
C27 N6 B1 130.63(14) . . ?
N5 N6 B1 119.98(13) . . ?
Cu1 N7 H7A 109.5 . . ?
Cu1 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
Cu1 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
N1 C1 C2 110.25(15) . . ?
N1 C1 C4 119.20(15) . . ?
C2 C1 C4 130.55(16) . . ?
C3 C2 C1 104.73(15) . . ?
C3 C2 H2 127.6 . . ?
C1 C2 H2 127.6 . . ?
N2 C3 C2 108.31(15) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C5 C4 C9 120.04(16) . . ?
C5 C4 C1 119.85(17) . . ?
C9 C4 C1 120.07(15) . . ?
C6 C5 C4 119.00(19) . . ?
C6 C5 C10 119.38(16) . . ?
C4 C5 C10 121.62(16) . . ?
C7 C6 C5 121.86(17) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 118.34(16) . . ?
C6 C7 C11 120.32(18) . . ?
C8 C7 C11 121.33(19) . . ?
C7 C8 C9 121.62(18) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 119.13(16) . . ?
C8 C9 C12 119.11(18) . . ?
C4 C9 C12 121.75(17) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.42(15) . . ?
N3 C13 C16 117.89(16) . . ?
C14 C13 C16 131.61(17) . . ?
C15 C14 C13 104.59(16) . . ?
C15 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N4 C15 C14 108.36(16) . . ?
N4 C15 H15 125.8 . . ?
C14 C15 H15 125.8 . . ?
C17 C16 C21 120.00(15) . . ?
C17 C16 C13 121.24(15) . . ?
C21 C16 C13 118.67(15) . . ?
C18 C17 C16 119.16(16) . . ?
C18 C17 C22 119.67(16) . . ?
C16 C17 C22 121.16(15) . . ?
C19 C18 C17 121.53(17) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.57(17) . . ?
C18 C19 C23 120.1(2) . . ?
C20 C19 C23 121.3(2) . . ?
C21 C20 C19 121.70(18) . . ?
C21 C20 H20 119.1 . . ?
C19 C20 H20 119.1 . . ?
C20 C21 C16 119.04(17) . . ?
C20 C21 C24 120.02(17) . . ?
C16 C21 C24 120.93(16) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 109.76(17) . . ?
N5 C25 C28 118.42(15) . . ?
C26 C25 C28 131.79(17) . . ?
C27 C26 C25 104.58(17) . . ?
C27 C26 H26 127.7 . . ?
C25 C26 H26 127.7 . . ?
N6 C27 C26 109.03(16) . . ?
N6 C27 H27 125.5 . . ?
C26 C27 H27 125.5 . . ?
C29 C28 C33 119.79(17) . . ?
C29 C28 C25 121.17(16) . . ?
C33 C28 C25 118.96(17) . . ?
C30 C29 C28 119.24(17) . . ?
C30 C29 C34 119.20(18) . . ?
C28 C29 C34 121.56(17) . . ?
C31 C30 C29 121.61(19) . . ?
C31 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?
C32 C31 C30 118.59(18) . . ?
C32 C31 C35 120.8(2) . . ?
C30 C31 C35 120.6(2) . . ?
C31 C32 C33 121.56(19) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C32 C33 C28 119.17(19) . . ?
C32 C33 C36 120.03(18) . . ?
C28 C33 C36 120.80(17) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 B1 N6 109.79(14) . . ?
N4 B1 N2 109.01(14) . . ?
N6 B1 N2 108.82(15) . . ?
N4 B1 H1 109.7 . . ?
N6 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
Cl2 C37 Cl1 112.16(15) . . ?
Cl2 C37 H37A 109.2 . . ?
Cl1 C37 H37A 109.2 . . ?
Cl2 C37 H37B 109.2 . . ?
Cl1 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?

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
N7 Cu1 N1 C1 15.0(2) . . . . ?
N5 Cu1 N1 C1 -131.4(2) . . . . ?
N3 Cu1 N1 C1 137.5(2) . . . . ?
N7 Cu1 N1 N2 -168.64(14) . . . . ?
N5 Cu1 N1 N2 44.96(12) . . . . ?
N3 Cu1 N1 N2 -46.07(12) . . . . ?
C1 N1 N2 C3 -0.4(2) . . . . ?
Cu1 N1 N2 C3 -177.94(12) . . . . ?
C1 N1 N2 B1 179.27(16) . . . . ?
Cu1 N1 N2 B1 1.8(2) . . . . ?
N7 Cu1 N3 C13 7.6(2) . . . . ?
N5 Cu1 N3 C13 146.68(19) . . . . ?
N1 Cu1 N3 C13 -123.90(19) . . . . ?
N7 Cu1 N3 N4 176.34(17) . . . . ?
N5 Cu1 N3 N4 -44.54(13) . . . . ?
N1 Cu1 N3 N4 44.88(13) . . . . ?
C13 N3 N4 C15 -0.3(2) . . . . ?
Cu1 N3 N4 C15 -172.24(12) . . . . ?
C13 N3 N4 B1 173.31(15) . . . . ?
Cu1 N3 N4 B1 1.4(2) . . . . ?
N7 Cu1 N5 C25 -5.2(3) . . . . ?
N1 Cu1 N5 C25 138.07(19) . . . . ?
N3 Cu1 N5 C25 -132.59(19) . . . . ?
N7 Cu1 N5 N6 168.28(15) . . . . ?
N1 Cu1 N5 N6 -48.42(12) . . . . ?
N3 Cu1 N5 N6 40.93(12) . . . . ?
C25 N5 N6 C27 0.05(19) . . . . ?
Cu1 N5 N6 C27 -175.34(12) . . . . ?
C25 N5 N6 B1 179.99(15) . . . . ?
Cu1 N5 N6 B1 4.60(19) . . . . ?
N2 N1 C1 C2 0.0(2) . . . . ?
Cu1 N1 C1 C2 176.58(15) . . . . ?
N2 N1 C1 C4 179.73(16) . . . . ?
Cu1 N1 C1 C4 -3.7(3) . . . . ?
N1 C1 C2 C3 0.4(2) . . . . ?
C4 C1 C2 C3 -179.26(19) . . . . ?
N1 N2 C3 C2 0.7(2) . . . . ?
B1 N2 C3 C2 -178.95(18) . . . . ?
C1 C2 C3 N2 -0.7(2) . . . . ?
N1 C1 C4 C5 -109.7(2) . . . . ?
C2 C1 C4 C5 70.0(3) . . . . ?
N1 C1 C4 C9 68.1(2) . . . . ?
C2 C1 C4 C9 -112.2(2) . . . . ?
C9 C4 C5 C6 0.6(2) . . . . ?
C1 C4 C5 C6 178.43(15) . . . . ?
C9 C4 C5 C10 -178.87(17) . . . . ?
C1 C4 C5 C10 -1.0(2) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C10 C5 C6 C7 179.37(17) . . . . ?
C5 C6 C7 C8 -0.2(3) . . . . ?
C5 C6 C7 C11 -179.80(17) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C11 C7 C8 C9 179.62(18) . . . . ?
C7 C8 C9 C4 0.4(3) . . . . ?
C7 C8 C9 C12 179.28(19) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C1 C4 C9 C8 -178.60(16) . . . . ?
C5 C4 C9 C12 -179.55(18) . . . . ?
C1 C4 C9 C12 2.6(3) . . . . ?
N4 N3 C13 C14 0.5(2) . . . . ?
Cu1 N3 C13 C14 169.96(15) . . . . ?
N4 N3 C13 C16 -176.58(15) . . . . ?
Cu1 N3 C13 C16 -7.2(3) . . . . ?
N3 C13 C14 C15 -0.6(2) . . . . ?
C16 C13 C14 C15 176.02(18) . . . . ?
N3 N4 C15 C14 -0.1(2) . . . . ?
B1 N4 C15 C14 -172.69(18) . . . . ?
C13 C14 C15 N4 0.4(2) . . . . ?
N3 C13 C16 C17 -100.1(2) . . . . ?
C14 C13 C16 C17 83.5(3) . . . . ?
N3 C13 C16 C21 76.3(2) . . . . ?
C14 C13 C16 C21 -100.1(2) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C13 C16 C17 C18 175.80(18) . . . . ?
C21 C16 C17 C22 -179.1(2) . . . . ?
C13 C16 C17 C22 -2.8(3) . . . . ?
C16 C17 C18 C19 -0.2(3) . . . . ?
C22 C17 C18 C19 178.4(2) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C17 C18 C19 C23 179.9(2) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C23 C19 C20 C21 -179.3(2) . . . . ?
C19 C20 C21 C16 -1.1(3) . . . . ?
C19 C20 C21 C24 179.5(2) . . . . ?
C17 C16 C21 C20 1.2(3) . . . . ?
C13 C16 C21 C20 -175.28(19) . . . . ?
C17 C16 C21 C24 -179.4(2) . . . . ?
C13 C16 C21 C24 4.2(3) . . . . ?
N6 N5 C25 C26 0.3(2) . . . . ?
Cu1 N5 C25 C26 174.19(15) . . . . ?
N6 N5 C25 C28 -178.06(15) . . . . ?
Cu1 N5 C25 C28 -4.2(3) . . . . ?
N5 C25 C26 C27 -0.6(2) . . . . ?
C28 C25 C26 C27 177.52(19) . . . . ?
N5 N6 C27 C26 -0.4(2) . . . . ?
B1 N6 C27 C26 179.65(18) . . . . ?
C25 C26 C27 N6 0.6(2) . . . . ?
N5 C25 C28 C29 -103.2(2) . . . . ?
C26 C25 C28 C29 78.8(3) . . . . ?
N5 C25 C28 C33 73.5(2) . . . . ?
C26 C25 C28 C33 -104.4(3) . . . . ?
C33 C28 C29 C30 -1.6(3) . . . . ?
C25 C28 C29 C30 175.10(17) . . . . ?
C33 C28 C29 C34 179.02(19) . . . . ?
C25 C28 C29 C34 -4.2(3) . . . . ?
C28 C29 C30 C31 0.6(3) . . . . ?
C34 C29 C30 C31 179.97(19) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C29 C30 C31 C35 -177.50(19) . . . . ?
C30 C31 C32 C33 -1.7(3) . . . . ?
C35 C31 C32 C33 176.8(2) . . . . ?
C31 C32 C33 C28 0.7(3) . . . . ?
C31 C32 C33 C36 -179.3(2) . . . . ?
C29 C28 C33 C32 1.0(3) . . . . ?
C25 C28 C33 C32 -175.79(18) . . . . ?
C29 C28 C33 C36 -179.0(2) . . . . ?
C25 C28 C33 C36 4.2(3) . . . . ?
C15 N4 B1 N6 -129.9(2) . . . . ?
N3 N4 B1 N6 58.1(2) . . . . ?
C15 N4 B1 N2 111.0(2) . . . . ?
N3 N4 B1 N2 -61.1(2) . . . . ?
C27 N6 B1 N4 117.31(19) . . . . ?
N5 N6 B1 N4 -62.6(2) . . . . ?
C27 N6 B1 N2 -123.45(19) . . . . ?
N5 N6 B1 N2 56.62(19) . . . . ?
C3 N2 B1 N4 -121.01(19) . . . . ?
N1 N2 B1 N4 59.3(2) . . . . ?
C3 N2 B1 N6 119.28(19) . . . . ?
N1 N2 B1 N6 -60.37(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.052
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1443210'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 B Cu N7'
_chemical_formula_sum            'C38 H47 B Cu N7'
_chemical_formula_weight         676.18

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_space_group_name_Hall  'R 3 -2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   11.6413(4)
_cell_length_b                   11.6413(4)
_cell_length_c                   45.352(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5322.7(4)
_cell_formula_units_Z            6
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6477
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      25.67

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2147.9
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9361
_exptl_absorpt_correction_T_max  0.9376
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16469
_diffrn_reflns_av_R_equivalents  0.0480
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_theta_min         2.21
_diffrn_reflns_theta_max         25.22
_reflns_number_total             2119
_reflns_number_gt                1971
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+2.1625P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_number_reflns         2119
_refine_ls_number_parameters     154
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0972
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.161
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6667 0.3333 0.098830(18) 0.03230(19) Uani 1 3 d S . .
N1 N 0.5411(2) 0.1730(2) 0.07234(5) 0.0285(5) Uani 1 1 d . . .
N2 N 0.5543(2) 0.1982(2) 0.04303(5) 0.0271(5) Uani 1 1 d . . .
C1 C 0.4371(2) 0.0505(2) 0.07602(7) 0.0292(5) Uani 1 1 d . . .
C2 C 0.3827(3) -0.0031(3) 0.04859(7) 0.0367(7) Uani 1 1 d . . .
H2 H 0.3085 -0.0881 0.0447 0.044 Uiso 1 1 d R . .
C3 C 0.4591(3) 0.0929(3) 0.02827(6) 0.0316(6) Uani 1 1 d . . .
H3 H 0.4471 0.0861 0.0075 0.038 Uiso 1 1 d R . .
C4 C 0.4017(3) -0.0032(3) 0.10634(6) 0.0306(6) Uani 1 1 d . . .
C5 C 0.3072(3) 0.0122(3) 0.12256(8) 0.0405(7) Uani 1 1 d . . .
C6 C 0.2835(3) -0.0274(3) 0.15153(7) 0.0412(7) Uani 1 1 d . . .
H6 H 0.2198 -0.0162 0.1623 0.049 Uiso 1 1 d R . .
C7 C 0.3498(3) -0.0837(3) 0.16555(7) 0.0366(7) Uani 1 1 d . . .
C8 C 0.4357(3) -0.1063(4) 0.14876(8) 0.0431(8) Uani 1 1 d . . .
H8 H 0.4772 -0.1504 0.1575 0.052 Uiso 1 1 d R . .
C9 C 0.4633(3) -0.0662(4) 0.11949(8) 0.0411(8) Uani 1 1 d . . .
C10 C 0.2318(5) 0.0719(5) 0.10782(11) 0.0784(14) Uani 1 1 d U . .
H10A H 0.2924 0.1464 0.0953 0.118 Uiso 1 1 d R . .
H10B H 0.1941 0.1035 0.1230 0.118 Uiso 1 1 d R . .
H10C H 0.1601 0.0043 0.0957 0.118 Uiso 1 1 d R . .
C11 C 0.3254(4) -0.1223(4) 0.19766(7) 0.0491(9) Uani 1 1 d . . .
H11A H 0.3299 -0.0490 0.2092 0.074 Uiso 1 1 d R . .
H11B H 0.3930 -0.1424 0.2047 0.074 Uiso 1 1 d R . .
H11C H 0.2373 -0.2009 0.1999 0.074 Uiso 1 1 d R . .
C12 C 0.5537(5) -0.0977(5) 0.10169(10) 0.0694(12) Uani 1 1 d U . .
H12A H 0.6083 -0.1166 0.1151 0.104 Uiso 1 1 d R . .
H12B H 0.6113 -0.0215 0.0892 0.104 Uiso 1 1 d R . .
H12C H 0.5004 -0.1753 0.0892 0.104 Uiso 1 1 d R . .
B1 B 0.6667 0.3333 0.03112(15) 0.0249(14) Uani 1 3 d S . .
H1 H 0.6667 0.3333 0.0091 0.030 Uiso 1 3 d SR . .
N3 N 0.7096(11) 0.3785(17) 0.1411(2) 0.047(3) Uani 0.33333 1 d P . .
H3A H 0.7938 0.4508 0.1401 0.056 Uiso 0.33333 1 calc PR . .
H3B H 0.6562 0.4131 0.1459 0.056 Uiso 0.33333 1 calc PR . .
C13 C 0.7130(12) 0.3290(16) 0.1634(2) 0.038(2) Uani 0.33333 1 d P . .
H13A H 0.8074 0.3545 0.1657 0.045 Uiso 0.33333 1 d PR . .
H13B H 0.6658 0.2334 0.1584 0.045 Uiso 0.33333 1 d PR . .
C14 C 0.6667 0.3333 0.19464(15) 0.0541(17) Uani 1 3 d S . .
H14A H 0.6698 0.4182 0.1976 0.081 Uiso 0.33333 1 d PR . .
H14B H 0.7252 0.3249 0.2089 0.081 Uiso 0.33333 1 d PR . .
H14C H 0.5756 0.2605 0.1974 0.081 Uiso 0.33333 1 d PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N3 1.985(9) 3_665 ?
Cu1 N3 1.985(9) . ?
Cu1 N3 1.985(9) 2_655 ?
Cu1 N1 2.082(2) . ?
Cu1 N1 2.082(2) 2_655 ?
Cu1 N1 2.082(2) 3_665 ?
N1 C1 1.342(3) . ?
N1 N2 1.353(3) . ?
N2 C3 1.349(3) . ?
N2 B1 1.556(3) . ?
C1 C2 1.394(4) . ?
C1 C4 1.481(4) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.391(4) . ?
C4 C5 1.407(4) . ?
C5 C6 1.374(5) . ?
C5 C10 1.520(5) . ?
C6 C7 1.392(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.383(5) . ?
C7 C11 1.508(4) . ?
C8 C9 1.390(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.510(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 N2 1.556(3) 2_655 ?
B1 N2 1.556(3) 3_665 ?
B1 H1 1.0000 . ?
N3 C13 1.173(17) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
C13 C14 1.527(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 N3 25.9(5) 3_665 . ?
N3 Cu1 N3 25.9(5) 3_665 2_655 ?
N3 Cu1 N3 25.9(5) . 2_655 ?
N3 Cu1 N1 115.0(4) 3_665 . ?
N3 Cu1 N1 140.0(4) . . ?
N3 Cu1 N1 118.9(7) 2_655 . ?
N3 Cu1 N1 118.9(7) 3_665 2_655 ?
N3 Cu1 N1 115.0(4) . 2_655 ?
N3 Cu1 N1 140.0(4) 2_655 2_655 ?
N1 Cu1 N1 90.03(9) . 2_655 ?
N3 Cu1 N1 140.0(4) 3_665 3_665 ?
N3 Cu1 N1 118.9(7) . 3_665 ?
N3 Cu1 N1 115.0(4) 2_655 3_665 ?
N1 Cu1 N1 90.03(9) . 3_665 ?
N1 Cu1 N1 90.03(9) 2_655 3_665 ?
C1 N1 N2 107.3(2) . . ?
C1 N1 Cu1 137.44(19) . . ?
N2 N1 Cu1 114.83(16) . . ?
C3 N2 N1 109.8(2) . . ?
C3 N2 B1 129.8(3) . . ?
N1 N2 B1 120.5(3) . . ?
N1 C1 C2 109.3(2) . . ?
N1 C1 C4 118.5(2) . . ?
C2 C1 C4 132.2(2) . . ?
C3 C2 C1 105.6(2) . . ?
C3 C2 H2 127.2 . . ?
C1 C2 H2 127.2 . . ?
N2 C3 C2 108.0(3) . . ?
N2 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
C9 C4 C5 119.0(3) . . ?
C9 C4 C1 120.8(3) . . ?
C5 C4 C1 120.1(3) . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 C10 120.6(3) . . ?
C4 C5 C10 119.7(3) . . ?
C5 C6 C7 122.0(3) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C11 121.4(3) . . ?
C6 C7 C11 121.0(3) . . ?
C7 C8 C9 122.0(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C8 C9 C4 119.5(3) . . ?
C8 C9 C12 120.1(3) . . ?
C4 C9 C12 120.3(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.4 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.6 . . ?
C7 C11 H11B 109.4 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.4 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.4 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 B1 N2 108.6(3) 2_655 . ?
N2 B1 N2 108.6(3) 2_655 3_665 ?
N2 B1 N2 108.6(3) . 3_665 ?
N2 B1 H1 110.3 2_655 . ?
N2 B1 H1 110.3 . . ?
N2 B1 H1 110.3 3_665 . ?
C13 N3 Cu1 140.2(16) . . ?
C13 N3 H3A 102.0 . . ?
Cu1 N3 H3A 102.0 . . ?
C13 N3 H3B 102.0 . . ?
Cu1 N3 H3B 102.0 . . ?
H3A N3 H3B 104.8 . . ?
N3 C13 C14 133.2(14) . . ?
N3 C13 H13A 104.4 . . ?
C14 C13 H13A 104.5 . . ?
N3 C13 H13B 102.8 . . ?
C14 C13 H13B 103.9 . . ?
H13A C13 H13B 105.6 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.8 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
N3 Cu1 N1 C1 18.5(7) 3_665 . . . ?
N3 Cu1 N1 C1 9.5(10) . . . . ?
N3 Cu1 N1 C1 -10.3(5) 2_655 . . . ?
N1 Cu1 N1 C1 140.7(3) 2_655 . . . ?
N1 Cu1 N1 C1 -129.3(3) 3_665 . . . ?
N3 Cu1 N1 N2 -170.7(7) 3_665 . . . ?
N3 Cu1 N1 N2 -179.6(10) . . . . ?
N3 Cu1 N1 N2 160.6(4) 2_655 . . . ?
N1 Cu1 N1 N2 -48.40(15) 2_655 . . . ?
N1 Cu1 N1 N2 41.63(15) 3_665 . . . ?
C1 N1 N2 C3 0.2(3) . . . . ?
Cu1 N1 N2 C3 -173.32(17) . . . . ?
C1 N1 N2 B1 179.90(19) . . . . ?
Cu1 N1 N2 B1 6.3(3) . . . . ?
N2 N1 C1 C2 -0.2(3) . . . . ?
Cu1 N1 C1 C2 171.2(2) . . . . ?
N2 N1 C1 C4 179.1(2) . . . . ?
Cu1 N1 C1 C4 -9.6(4) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
C4 C1 C2 C3 -179.1(3) . . . . ?
N1 N2 C3 C2 -0.2(3) . . . . ?
B1 N2 C3 C2 -179.8(2) . . . . ?
C1 C2 C3 N2 0.1(3) . . . . ?
N1 C1 C4 C9 -85.4(4) . . . . ?
C2 C1 C4 C9 93.7(4) . . . . ?
N1 C1 C4 C5 92.9(3) . . . . ?
C2 C1 C4 C5 -88.0(4) . . . . ?
C9 C4 C5 C6 4.1(5) . . . . ?
C1 C4 C5 C6 -174.3(3) . . . . ?
C9 C4 C5 C10 -175.6(4) . . . . ?
C1 C4 C5 C10 6.0(5) . . . . ?
C4 C5 C6 C7 -0.4(5) . . . . ?
C10 C5 C6 C7 179.3(4) . . . . ?
C5 C6 C7 C8 -3.9(5) . . . . ?
C5 C6 C7 C11 178.0(3) . . . . ?
C6 C7 C8 C9 4.6(5) . . . . ?
C11 C7 C8 C9 -177.3(3) . . . . ?
C7 C8 C9 C4 -1.0(6) . . . . ?
C7 C8 C9 C12 -177.7(4) . . . . ?
C5 C4 C9 C8 -3.4(5) . . . . ?
C1 C4 C9 C8 174.9(3) . . . . ?
C5 C4 C9 C12 173.3(4) . . . . ?
C1 C4 C9 C12 -8.4(5) . . . . ?
C3 N2 B1 N2 -125.6(4) . . . 2_655 ?
N1 N2 B1 N2 54.8(4) . . . 2_655 ?
C3 N2 B1 N2 116.4(4) . . . 3_665 ?
N1 N2 B1 N2 -63.1(4) . . . 3_665 ?
N3 Cu1 N3 C13 13.0(15) 3_665 . . . ?
N3 Cu1 N3 C13 74.7(15) 2_655 . . . ?
N1 Cu1 N3 C13 32(3) . . . . ?
N1 Cu1 N3 C13 -92.0(17) 2_655 . . . ?
N1 Cu1 N3 C13 163.0(17) 3_665 . . . ?
Cu1 N3 C13 C14 -135.7(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.809
_refine_diff_density_min         -0.229
_refine_diff_density_rms         0.054
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1443211'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H51 B Cu N7'
_chemical_formula_sum            'C40 H51 B Cu N7'
_chemical_formula_weight         704.23

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'

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

_cell_length_a                   17.1818(9)
_cell_length_b                   13.6111(6)
_cell_length_c                   16.4367(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3843.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6722
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      25.62

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8634
_exptl_absorpt_correction_T_max  0.8885
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17014
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.91
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3354
_reflns_number_gt                3186
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0659P)²+0.7288P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_number_reflns         3354
_refine_ls_number_parameters     266
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0925
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.75457(3) 0.72144(4) 0.03223(14) Uani 1 2 d S . .
N1 N 0.91098(10) 0.86349(12) 0.72495(16) 0.0269(4) Uani 1 1 d . . .
N2 N 0.92639(12) 0.93535(14) 0.78048(14) 0.0266(4) Uani 1 1 d . . .
N3 N 1.0000 0.7475(2) 0.8485(2) 0.0296(7) Uani 1 2 d S . .
N4 N 1.0000 0.8378(2) 0.88459(18) 0.0298(7) Uani 1 2 d S . .
C1 C 0.84276(14) 0.88654(17) 0.69103(15) 0.0275(5) Uani 1 1 d . . .
C2 C 0.81434(14) 0.97408(17) 0.7243(2) 0.0380(5) Uani 1 1 d . . .
H2 H 0.7673 1.0070 0.7109 0.046 Uiso 1 1 calc R . .
C3 C 0.86910(15) 1.00200(18) 0.78034(18) 0.0349(6) Uani 1 1 d . . .
H3 H 0.8668 1.0591 0.8135 0.042 Uiso 1 1 calc R . .
C4 C 0.80802(13) 0.82572(17) 0.62546(16) 0.0266(5) Uani 1 1 d . . .
C5 C 0.83374(16) 0.8359(2) 0.54550(18) 0.0361(6) Uani 1 1 d . . .
C6 C 0.8007(2) 0.7786(3) 0.48534(19) 0.0476(7) Uani 1 1 d . . .
H6 H 0.8186 0.7858 0.4310 0.057 Uiso 1 1 calc R . .
C7 C 0.74276(19) 0.7114(3) 0.50138(19) 0.0450(7) Uani 1 1 d . . .
C8 C 0.71675(17) 0.7042(2) 0.5809(2) 0.0450(7) Uani 1 1 d . . .
H8 H 0.6760 0.6593 0.5931 0.054 Uiso 1 1 calc R . .
C9 C 0.74790(19) 0.75988(19) 0.6432(2) 0.0357(6) Uani 1 1 d . . .
C10 C 0.8955(3) 0.9092(3) 0.5251(3) 0.0732(12) Uani 1 1 d U . .
H10A H 0.9375 0.9050 0.5653 0.110 Uiso 1 1 calc R . .
H10B H 0.8732 0.9754 0.5259 0.110 Uiso 1 1 calc R . .
H10C H 0.9164 0.8952 0.4709 0.110 Uiso 1 1 calc R . .
C11 C 0.7074(3) 0.6504(4) 0.4348(3) 0.0735(11) Uani 1 1 d U . .
H11A H 0.6622 0.6848 0.4122 0.110 Uiso 1 1 calc R . .
H11B H 0.6909 0.5869 0.4570 0.110 Uiso 1 1 calc R . .
H11C H 0.7461 0.6398 0.3918 0.110 Uiso 1 1 calc R . .
C12 C 0.7177(2) 0.7492(2) 0.7296(4) 0.0602(11) Uani 1 1 d U . .
H12A H 0.6760 0.7002 0.7308 0.090 Uiso 1 1 calc R . .
H12B H 0.6975 0.8126 0.7485 0.090 Uiso 1 1 calc R . .
H12C H 0.7603 0.7281 0.7653 0.090 Uiso 1 1 calc R . .
C13 C 1.0000 0.6811(3) 0.9089(2) 0.0376(9) Uani 1 2 d S . .
C14 C 1.0000 0.7288(4) 0.9843(3) 0.0549(13) Uani 1 2 d S . .
H14 H 1.0000 0.6993 1.0367 0.066 Uiso 1 2 calc SR . .
C15 C 1.0000 0.8280(3) 0.9663(3) 0.0444(10) Uani 1 2 d S . .
H15 H 1.0000 0.8801 1.0047 0.053 Uiso 1 2 calc SR . .
C16 C 1.0000 0.5740(3) 0.8902(2) 0.0387(9) Uani 1 2 d S . .
C17 C 0.9302(2) 0.5247(2) 0.8815(2) 0.0544(9) Uani 1 1 d . . .
C18 C 0.9321(2) 0.4237(2) 0.8645(3) 0.0597(10) Uani 1 1 d . . .
H18 H 0.8842 0.3892 0.8591 0.072 Uiso 1 1 calc R . .
C19 C 1.0000 0.3734(3) 0.8553(3) 0.0494(11) Uani 1 2 d S . .
C20 C 0.8540(3) 0.5773(3) 0.8919(4) 0.0906(15) Uani 1 1 d U . .
H20A H 0.8451 0.5901 0.9499 0.136 Uiso 1 1 calc R . .
H20B H 0.8118 0.5363 0.8705 0.136 Uiso 1 1 calc R . .
H20C H 0.8555 0.6397 0.8622 0.136 Uiso 1 1 calc R . .
C21 C 1.0000 0.2644(4) 0.8366(5) 0.0680(16) Uani 1 2 d SU . .
H21A H 1.0207 0.2536 0.7818 0.102 Uiso 0.50 1 calc PR . .
H21B H 0.9467 0.2391 0.8397 0.102 Uiso 0.50 1 calc PR . .
H21C H 1.0327 0.2300 0.8763 0.102 Uiso 0.50 1 calc PR . .
B1 B 1.0000 0.9325(3) 0.8339(2) 0.0266(8) Uani 1 2 d S . .
H1 H 1.0000 0.9904 0.8713 0.032 Uiso 1 2 calc SR . .
N5 N 0.9708(3) 0.6521(3) 0.6392(3) 0.0354(10) Uani 0.50 1 d P . .
H5 H 0.9373 0.6842 0.6037 0.043 Uiso 0.50 1 calc PR . .
C22 C 0.9234(4) 0.5694(6) 0.6730(5) 0.0470(15) Uani 0.50 1 d PU . .
H22A H 0.8806 0.5975 0.7058 0.056 Uiso 0.50 1 calc PR . .
H22B H 0.9567 0.5304 0.7100 0.056 Uiso 0.50 1 calc PR . .
C23 C 0.8889(4) 0.5013(6) 0.6107(6) 0.0610(17) Uani 0.50 1 d PU . .
H23A H 0.8659 0.5399 0.5665 0.092 Uiso 0.50 1 calc PR . .
H23B H 0.8485 0.4610 0.6363 0.092 Uiso 0.50 1 calc PR . .
H23C H 0.9298 0.4587 0.5888 0.092 Uiso 0.50 1 calc PR . .
C24 C 0.9643(4) 0.6167(5) 0.5865(5) 0.0541(15) Uani 0.50 1 d PU . .
H24A H 0.9416 0.6730 0.5567 0.065 Uiso 0.50 1 calc PR . .
H24B H 0.9849 0.5696 0.5460 0.065 Uiso 0.50 1 calc PR . .
C25 C 0.9038(5) 0.5692(8) 0.6345(6) 0.0680(19) Uani 0.50 1 d PU . .
H25A H 0.9220 0.5045 0.6523 0.102 Uiso 0.50 1 calc PR . .
H25B H 0.8568 0.5615 0.6012 0.102 Uiso 0.50 1 calc PR . .
H25C H 0.8918 0.6097 0.6822 0.102 Uiso 0.50 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N5 2.006(5) . ?
Cu1 N5 2.006(5) 4_755 ?
Cu1 N3 2.090(4) . ?
Cu1 N1 2.1309(17) 4_755 ?
Cu1 N1 2.1309(17) . ?
N1 C1 1.335(3) . ?
N1 N2 1.364(3) . ?
N2 C3 1.339(3) . ?
N2 B1 1.541(3) . ?
N3 C13 1.343(5) . ?
N3 N4 1.364(4) . ?
N4 C15 1.350(5) . ?
N4 B1 1.534(5) . ?
C1 C2 1.399(4) . ?
C1 C4 1.484(4) . ?
C2 C3 1.371(4) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.394(4) . ?
C4 C9 1.398(4) . ?
C5 C6 1.381(5) . ?
C5 C10 1.495(4) . ?
C6 C7 1.378(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(5) . ?
C7 C11 1.501(5) . ?
C8 C9 1.381(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.519(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.400(7) . ?
C13 C16 1.489(5) . ?
C14 C15 1.382(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.381(4) . ?
C16 C17 1.381(4) 4_755 ?
C17 C18 1.403(4) . ?
C17 C20 1.501(6) . ?
C18 C19 1.362(4) . ?
C18 H18 0.9500 . ?
C19 C18 1.362(4) 4_755 ?
C19 C21 1.515(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
B1 N2 1.541(3) 4_755 ?
B1 H1 1.0000 . ?
N5 C22 1.496(9) . ?
N5 C24 1.492(7) 4_755 ?
N5 H5 0.9300 . ?
C22 C23 1.502(10) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.455(13) . ?
C24 N5 1.492(7) 4_755 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?

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
N5 Cu1 N5 28.9(3) . 4_755 ?
N5 Cu1 N3 129.87(16) . . ?
N5 Cu1 N3 129.87(16) 4_755 . ?
N5 Cu1 N1 132.96(15) . 4_755 ?
N5 Cu1 N1 108.84(15) 4_755 4_755 ?
N3 Cu1 N1 90.28(9) . 4_755 ?
N5 Cu1 N1 108.84(15) . . ?
N5 Cu1 N1 132.96(15) 4_755 . ?
N3 Cu1 N1 90.28(9) . . ?
N1 Cu1 N1 91.75(9) 4_755 . ?
C1 N1 N2 106.34(18) . . ?
C1 N1 Cu1 141.47(17) . . ?
N2 N1 Cu1 112.19(14) . . ?
C3 N2 N1 110.0(2) . . ?
C3 N2 B1 128.5(2) . . ?
N1 N2 B1 121.5(2) . . ?
C13 N3 N4 106.5(3) . . ?
C13 N3 Cu1 140.3(3) . . ?
N4 N3 Cu1 113.2(2) . . ?
C15 N4 N3 110.1(3) . . ?
C15 N4 B1 128.5(3) . . ?
N3 N4 B1 121.3(3) . . ?
N1 C1 C2 110.1(2) . . ?
N1 C1 C4 121.7(2) . . ?
C2 C1 C4 128.2(2) . . ?
C3 C2 C1 105.0(2) . . ?
C3 C2 H2 127.5 . . ?
C1 C2 H2 127.5 . . ?
N2 C3 C2 108.5(2) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C5 C4 C9 119.6(3) . . ?
C5 C4 C1 120.1(2) . . ?
C9 C4 C1 120.2(2) . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 C10 120.5(3) . . ?
C4 C5 C10 120.2(3) . . ?
C7 C6 C5 122.3(3) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C8 117.4(3) . . ?
C6 C7 C11 121.3(3) . . ?
C8 C7 C11 121.2(3) . . ?
C9 C8 C7 122.3(3) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C4 118.9(3) . . ?
C8 C9 C12 120.5(3) . . ?
C4 C9 C12 120.5(3) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.0(4) . . ?
N3 C13 C16 120.5(3) . . ?
C14 C13 C16 129.5(4) . . ?
C15 C14 C13 105.3(4) . . ?
C15 C14 H14 127.4 . . ?
C13 C14 H14 127.4 . . ?
N4 C15 C14 108.0(4) . . ?
N4 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
C17 C16 C17 120.5(4) . 4_755 ?
C17 C16 C13 119.76(19) . . ?
C17 C16 C13 119.76(19) 4_755 . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 C20 120.9(3) . . ?
C18 C17 C20 120.6(3) . . ?
C19 C18 C17 122.3(3) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C18 118.0(4) 4_755 . ?
C18 C19 C21 121.0(2) 4_755 . ?
C18 C19 C21 121.0(2) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 B1 N2 109.33(19) . 4_755 ?
N4 B1 N2 109.33(19) . . ?
N2 B1 N2 110.4(3) 4_755 . ?
N4 B1 H1 109.3 . . ?
N2 B1 H1 109.3 4_755 . ?
N2 B1 H1 109.3 . . ?
C22 N5 C24 112.3(5) . 4_755 ?
C22 N5 Cu1 114.2(4) . . ?
C24 N5 Cu1 115.4(4) 4_755 . ?
C22 N5 H5 104.5 . . ?
C24 N5 H5 104.5 4_755 . ?
Cu1 N5 H5 104.5 . . ?
N5 C22 C23 115.2(7) . . ?
N5 C22 H22A 108.5 . . ?
C23 C22 H22A 108.5 . . ?
N5 C22 H22B 108.5 . . ?
C23 C22 H22B 108.5 . . ?
H22A C22 H22B 107.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 N5 111.2(7) . 4_755 ?
C25 C24 H24A 109.4 . . ?
N5 C24 H24A 109.4 4_755 . ?
C25 C24 H24B 109.4 . . ?
N5 C24 H24B 109.4 4_755 . ?
H24A C24 H24B 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
N5 Cu1 N1 C1 -0.1(3) . . . . ?
N5 Cu1 N1 C1 18.8(4) 4_755 . . . ?
N3 Cu1 N1 C1 -132.9(3) . . . . ?
N1 Cu1 N1 C1 136.8(2) 4_755 . . . ?
N5 Cu1 N1 N2 179.2(2) . . . . ?
N5 Cu1 N1 N2 -161.8(2) 4_755 . . . ?
N3 Cu1 N1 N2 46.48(17) . . . . ?
N1 Cu1 N1 N2 -43.8(2) 4_755 . . . ?
C1 N1 N2 C3 -0.5(3) . . . . ?
Cu1 N1 N2 C3 179.86(17) . . . . ?
C1 N1 N2 B1 178.4(2) . . . . ?
Cu1 N1 N2 B1 -1.2(3) . . . . ?
N5 Cu1 N3 C13 18.99(17) . . . . ?
N5 Cu1 N3 C13 -18.99(17) 4_755 . . . ?
N1 Cu1 N3 C13 -134.13(5) 4_755 . . . ?
N1 Cu1 N3 C13 134.13(5) . . . . ?
N5 Cu1 N3 N4 -161.01(17) . . . . ?
N5 Cu1 N3 N4 161.01(17) 4_755 . . . ?
N1 Cu1 N3 N4 45.87(5) 4_755 . . . ?
N1 Cu1 N3 N4 -45.87(5) . . . . ?
C13 N3 N4 C15 0.000(2) . . . . ?
Cu1 N3 N4 C15 180.000(2) . . . . ?
C13 N3 N4 B1 180.000(2) . . . . ?
Cu1 N3 N4 B1 0.000(2) . . . . ?
N2 N1 C1 C2 0.5(3) . . . . ?
Cu1 N1 C1 C2 179.9(2) . . . . ?
N2 N1 C1 C4 178.3(2) . . . . ?
Cu1 N1 C1 C4 -2.3(4) . . . . ?
N1 C1 C2 C3 -0.3(3) . . . . ?
C4 C1 C2 C3 -177.9(3) . . . . ?
N1 N2 C3 C2 0.4(3) . . . . ?
B1 N2 C3 C2 -178.5(3) . . . . ?
C1 C2 C3 N2 0.0(3) . . . . ?
N1 C1 C4 C5 -80.2(3) . . . . ?
C2 C1 C4 C5 97.1(3) . . . . ?
N1 C1 C4 C9 101.5(3) . . . . ?
C2 C1 C4 C9 -81.2(4) . . . . ?
C9 C4 C5 C6 -1.8(4) . . . . ?
C1 C4 C5 C6 179.9(3) . . . . ?
C9 C4 C5 C10 177.3(3) . . . . ?
C1 C4 C5 C10 -1.0(4) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C10 C5 C6 C7 -178.9(4) . . . . ?
C5 C6 C7 C8 1.4(5) . . . . ?
C5 C6 C7 C11 179.6(4) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C11 C7 C8 C9 -179.6(3) . . . . ?
C7 C8 C9 C4 -0.2(5) . . . . ?
C7 C8 C9 C12 -179.8(3) . . . . ?
C5 C4 C9 C8 1.8(4) . . . . ?
C1 C4 C9 C8 -179.9(3) . . . . ?
C5 C4 C9 C12 -178.6(3) . . . . ?
C1 C4 C9 C12 -0.4(4) . . . . ?
N4 N3 C13 C14 0.000(2) . . . . ?
Cu1 N3 C13 C14 180.000(2) . . . . ?
N4 N3 C13 C16 180.000(2) . . . . ?
Cu1 N3 C13 C16 0.000(3) . . . . ?
N3 C13 C14 C15 0.000(2) . . . . ?
C16 C13 C14 C15 180.000(2) . . . . ?
N3 N4 C15 C14 0.000(2) . . . . ?
B1 N4 C15 C14 180.000(2) . . . . ?
C13 C14 C15 N4 0.000(2) . . . . ?
N3 C13 C16 C17 -89.9(3) . . . . ?
C14 C13 C16 C17 90.1(3) . . . . ?
N3 C13 C16 C17 89.9(3) . . . 4_755 ?
C14 C13 C16 C17 -90.1(3) . . . 4_755 ?
C17 C16 C17 C18 0.6(7) 4_755 . . . ?
C13 C16 C17 C18 -179.6(4) . . . . ?
C17 C16 C17 C20 179.2(3) 4_755 . . . ?
C13 C16 C17 C20 -1.0(6) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C20 C17 C18 C19 -179.4(5) . . . . ?
C17 C18 C19 C18 1.0(8) . . . 4_755 ?
C17 C18 C19 C21 -179.8(5) . . . . ?
C15 N4 B1 N2 119.5(2) . . . 4_755 ?
N3 N4 B1 N2 -60.5(2) . . . 4_755 ?
C15 N4 B1 N2 -119.5(2) . . . . ?
N3 N4 B1 N2 60.5(2) . . . . ?
C3 N2 B1 N4 119.5(3) . . . . ?
N1 N2 B1 N4 -59.2(3) . . . . ?
C3 N2 B1 N2 -120.2(3) . . . 4_755 ?
N1 N2 B1 N2 61.1(4) . . . 4_755 ?
N5 Cu1 N5 C22 120.1(4) 4_755 . . . ?
N3 Cu1 N5 C22 17.6(5) . . . . ?
N1 Cu1 N5 C22 159.5(4) 4_755 . . . ?
N1 Cu1 N5 C22 -89.3(4) . . . . ?
N5 Cu1 N5 C24 -12.3(5) 4_755 . . 4_755 ?
N3 Cu1 N5 C24 -114.8(4) . . . 4_755 ?
N1 Cu1 N5 C24 27.1(5) 4_755 . . 4_755 ?
N1 Cu1 N5 C24 138.3(4) . . . 4_755 ?
C24 N5 C22 C23 -56.5(8) 4_755 . . . ?
Cu1 N5 C22 C23 169.6(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.230
_refine_diff_density_rms         0.043
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1443212'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H49 B Cu N7'
_chemical_formula_sum            'C43 H49 B Cu N7'
_chemical_formula_weight         738.24

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  '-P 2ybc '

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

_cell_length_a                   19.5923(5)
_cell_length_b                   11.7255(3)
_cell_length_c                   16.7466(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.8290(10)
_cell_angle_gamma                90.00
_cell_volume                     3846.79(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8712
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      30.30

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8508
_exptl_absorpt_correction_T_max  0.9417
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            75457
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.12
_diffrn_reflns_theta_max         25.25
_reflns_number_total             6963
_reflns_number_gt                6021
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+1.6577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6963
_refine_ls_number_parameters     550
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0396
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0840
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.220660(10) -0.011098(18) 0.192652(11) 0.02484(8) Uani 1 1 d . . .
N1 N 0.20801(7) 0.13765(11) 0.26024(8) 0.0225(3) Uani 1 1 d . A .
N2 N 0.17482(7) 0.12176(12) 0.33050(8) 0.0226(3) Uani 1 1 d . . .
N3 N 0.11937(7) -0.05530(12) 0.21451(7) 0.0221(3) Uani 1 1 d . A .
N4 N 0.09906(7) -0.04152(12) 0.29131(8) 0.0216(3) Uani 1 1 d . . .
N5 N 0.25035(7) -0.09978(12) 0.29280(8) 0.0240(3) Uani 1 1 d . A .
N6 N 0.21221(7) -0.08089(12) 0.35929(7) 0.0223(3) Uani 1 1 d . . .
C1 C 0.21704(8) 0.24937(14) 0.25189(9) 0.0230(3) Uani 1 1 d . . .
C2 C 0.18912(9) 0.30731(15) 0.31677(10) 0.0288(4) Uani 1 1 d . A .
H2 H 0.1883 0.3873 0.3256 0.035 Uiso 1 1 calc R . .
C3 C 0.16317(9) 0.22317(15) 0.36495(10) 0.0267(4) Uani 1 1 d . A .
H3 H 0.1408 0.2349 0.4142 0.032 Uiso 1 1 calc R . .
C4 C 0.25053(8) 0.29375(14) 0.17920(9) 0.0226(3) Uani 1 1 d . A .
C5 C 0.21192(8) 0.35222(14) 0.12175(10) 0.0239(3) Uani 1 1 d . . .
C6 C 0.24222(9) 0.38413(15) 0.05073(10) 0.0303(4) Uani 1 1 d . A .
H6 H 0.2156 0.4229 0.0114 0.036 Uiso 1 1 calc R . .
C7 C 0.31001(10) 0.36124(18) 0.03553(11) 0.0389(5) Uani 1 1 d . . .
C8 C 0.34826(10) 0.30696(19) 0.09489(12) 0.0406(5) Uani 1 1 d . A .
H8 H 0.3954 0.2934 0.0863 0.049 Uiso 1 1 calc R . .
C9 C 0.31988(9) 0.27188(15) 0.16634(10) 0.0292(4) Uani 1 1 d . . .
C10 C 0.13795(9) 0.38098(15) 0.13454(11) 0.0296(4) Uani 1 1 d . A .
H10A H 0.1348 0.4471 0.1700 0.044 Uiso 1 1 calc R . .
H10B H 0.1149 0.3157 0.1588 0.044 Uiso 1 1 calc R . .
H10C H 0.1160 0.3989 0.0831 0.044 Uiso 1 1 calc R . .
C11 C 0.34054(12) 0.3926(3) -0.04405(14) 0.0637(8) Uani 1 1 d . A .
H11A H 0.3047 0.4229 -0.0795 0.096 Uiso 1 1 calc R . .
H11B H 0.3607 0.3246 -0.0683 0.096 Uiso 1 1 calc R . .
H11C H 0.3760 0.4506 -0.0359 0.096 Uiso 1 1 calc R . .
C12 C 0.36293(9) 0.21001(18) 0.22799(11) 0.0375(4) Uani 1 1 d . A .
H12A H 0.4107 0.2102 0.2115 0.056 Uiso 1 1 calc R . .
H12B H 0.3469 0.1311 0.2328 0.056 Uiso 1 1 calc R . .
H12C H 0.3591 0.2485 0.2797 0.056 Uiso 1 1 calc R . .
C13 C 0.06490(8) -0.08957(13) 0.17252(9) 0.0214(3) Uani 1 1 d . . .
C14 C 0.00855(8) -0.09898(15) 0.22261(10) 0.0263(4) Uani 1 1 d . A .
H14 H -0.0364 -0.1224 0.2084 0.032 Uiso 1 1 calc R . .
C15 C 0.03254(8) -0.06700(14) 0.29687(10) 0.0249(3) Uani 1 1 d . A .
H15 H 0.0064 -0.0635 0.3442 0.030 Uiso 1 1 calc R . .
C16 C 0.07171(8) -0.10683(14) 0.08536(9) 0.0215(3) Uani 1 1 d . A .
C17 C 0.06578(8) -0.21583(14) 0.05153(10) 0.0243(3) Uani 1 1 d . . .
C18 C 0.07589(9) -0.22931(15) -0.02985(10) 0.0277(4) Uani 1 1 d . A .
H18 H 0.0723 -0.3033 -0.0526 0.033 Uiso 1 1 calc R . .
C19 C 0.09122(9) -0.13736(15) -0.07910(10) 0.0280(4) Uani 1 1 d . . .
C20 C 0.09583(9) -0.03055(15) -0.04460(10) 0.0264(4) Uani 1 1 d . A .
H20 H 0.1058 0.0331 -0.0775 0.032 Uiso 1 1 calc R . .
C21 C 0.08633(8) -0.01295(14) 0.03667(10) 0.0232(3) Uani 1 1 d . . .
C22 C 0.04905(11) -0.31857(15) 0.10176(11) 0.0356(4) Uani 1 1 d . A .
H22A H 0.0516 -0.3876 0.0689 0.053 Uiso 1 1 calc R . .
H22B H 0.0028 -0.3107 0.1227 0.053 Uiso 1 1 calc R . .
H22C H 0.0819 -0.3242 0.1463 0.053 Uiso 1 1 calc R . .
C23 C 0.10028(12) -0.15401(18) -0.16748(11) 0.0420(5) Uani 1 1 d . A .
H23A H 0.0557 -0.1677 -0.1930 0.063 Uiso 1 1 calc R . .
H23B H 0.1301 -0.2197 -0.1765 0.063 Uiso 1 1 calc R . .
H23C H 0.1209 -0.0855 -0.1904 0.063 Uiso 1 1 calc R . .
C24 C 0.09050(9) 0.10652(14) 0.06930(10) 0.0295(4) Uani 1 1 d . A .
H24A H 0.1368 0.1210 0.0898 0.044 Uiso 1 1 calc R . .
H24B H 0.0579 0.1152 0.1127 0.044 Uiso 1 1 calc R . .
H24C H 0.0795 0.1611 0.0267 0.044 Uiso 1 1 calc R . .
C25 C 0.29598(8) -0.17917(14) 0.31173(10) 0.0251(3) Uani 1 1 d . . .
C26 C 0.28834(9) -0.21253(16) 0.39129(10) 0.0325(4) Uani 1 1 d . A .
H26 H 0.3145 -0.2675 0.4200 0.039 Uiso 1 1 calc R . .
C27 C 0.23503(9) -0.14872(15) 0.41878(10) 0.0282(4) Uani 1 1 d . A .
H27 H 0.2171 -0.1518 0.4712 0.034 Uiso 1 1 calc R . .
C28 C 0.34227(9) -0.22250(15) 0.24871(10) 0.0284(4) Uani 1 1 d . A .
C29 C 0.41007(9) -0.18687(17) 0.24548(11) 0.0342(4) Uani 1 1 d . . .
C30 C 0.45082(10) -0.2283(2) 0.18434(12) 0.0444(5) Uani 1 1 d . A .
H30 H 0.4970 -0.2039 0.1817 0.053 Uiso 1 1 calc R . .
C31 C 0.42607(11) -0.3041(2) 0.12735(12) 0.0467(5) Uani 1 1 d . . .
C32 C 0.35893(11) -0.33761(19) 0.13165(12) 0.0437(5) Uani 1 1 d . A .
H32 H 0.3412 -0.3891 0.0928 0.052 Uiso 1 1 calc R . .
C33 C 0.31631(9) -0.29837(16) 0.19107(11) 0.0344(4) Uani 1 1 d . . .
C34 C 0.43927(11) -0.1053(2) 0.30626(13) 0.0482(5) Uani 1 1 d . A .
H34A H 0.4120 -0.0352 0.3065 0.072 Uiso 1 1 calc R . .
H34B H 0.4865 -0.0869 0.2926 0.072 Uiso 1 1 calc R . .
H34C H 0.4384 -0.1406 0.3593 0.072 Uiso 1 1 calc R . .
C35 C 0.47096(14) -0.3492(3) 0.06191(16) 0.0723(8) Uani 1 1 d . A .
H35A H 0.4854 -0.4271 0.0749 0.108 Uiso 1 1 calc R . .
H35B H 0.5113 -0.3004 0.0571 0.108 Uiso 1 1 calc R . .
H35C H 0.4454 -0.3494 0.0112 0.108 Uiso 1 1 calc R . .
C36 C 0.24337(11) -0.3379(2) 0.19308(15) 0.0519(6) Uani 1 1 d . A .
H36A H 0.2343 -0.3728 0.2450 0.078 Uiso 1 1 calc R . .
H36B H 0.2354 -0.3941 0.1506 0.078 Uiso 1 1 calc R . .
H36C H 0.2129 -0.2725 0.1849 0.078 Uiso 1 1 calc R . .
N7A N 0.2645(2) -0.0484(3) 0.0880(3) 0.0272(9) Uani 0.50 1 d PU A 1
H7A1 H 0.2824 -0.1209 0.0913 0.033 Uiso 0.50 1 calc PR A 1
H7A2 H 0.2312 -0.0492 0.0488 0.033 Uiso 0.50 1 calc PR A 1
C37A C 0.3192(3) 0.0301(5) 0.0632(3) 0.0499(13) Uani 0.50 1 d PDU A 1
H37A H 0.3549 0.0314 0.1056 0.060 Uiso 0.50 1 calc PR A 1
H37B H 0.2998 0.1079 0.0593 0.060 Uiso 0.50 1 calc PR A 1
C38A C 0.3528(6) 0.0023(9) -0.0149(6) 0.033(2) Uani 0.50 1 d PDU A 1
C39A C 0.4133(7) -0.0547(12) -0.0180(8) 0.044(2) Uani 0.50 1 d PDU A 1
H39A H 0.4347 -0.0726 0.0317 0.053 Uiso 0.50 1 calc PR A 1
C40A C 0.4470(6) -0.0894(8) -0.0864(5) 0.047(2) Uani 0.50 1 d PDU A 1
H40A H 0.4860 -0.1375 -0.0846 0.056 Uiso 0.50 1 calc PR A 1
C41A C 0.4196(4) -0.0487(7) -0.1562(6) 0.040(2) Uani 0.50 1 d PDU A 1
H41A H 0.4417 -0.0627 -0.2053 0.048 Uiso 0.50 1 calc PR A 1
C42A C 0.3605(5) 0.0117(9) -0.1549(6) 0.041(2) Uani 0.50 1 d PDU A 1
H42A H 0.3407 0.0353 -0.2043 0.049 Uiso 0.50 1 calc PR A 1
C43A C 0.3283(6) 0.0399(10) -0.0862(6) 0.046(2) Uani 0.50 1 d PDU A 1
H43A H 0.2885 0.0861 -0.0882 0.056 Uiso 0.50 1 calc PR A 1
N7B N 0.2586(2) 0.0058(4) 0.0841(3) 0.0294(9) Uani 0.50 1 d PU A 2
H7B1 H 0.2322 -0.0369 0.0495 0.035 Uiso 0.50 1 calc PR A 2
H7B2 H 0.2539 0.0809 0.0691 0.035 Uiso 0.50 1 calc PR A 2
C37B C 0.3300(2) -0.0268(4) 0.0729(3) 0.0347(10) Uani 0.50 1 d PDU A 2
H37C H 0.3361 -0.1052 0.0937 0.042 Uiso 0.50 1 calc PR A 2
H37D H 0.3588 0.0241 0.1064 0.042 Uiso 0.50 1 calc PR A 2
C38B C 0.3572(6) -0.0236(9) -0.0115(6) 0.0299(19) Uani 0.50 1 d PDU A 2
C39B C 0.4199(7) -0.0728(12) -0.0247(8) 0.038(2) Uani 0.50 1 d PDU A 2
H39B H 0.4458 -0.1085 0.0166 0.046 Uiso 0.50 1 calc PR A 2
C40B C 0.4428(5) -0.0660(8) -0.1046(5) 0.0395(19) Uani 0.50 1 d PDU A 2
H40B H 0.4877 -0.0913 -0.1155 0.047 Uiso 0.50 1 calc PR A 2
C41B C 0.4037(4) -0.0250(7) -0.1672(5) 0.0322(16) Uani 0.50 1 d PDU A 2
H41B H 0.4205 -0.0292 -0.2201 0.039 Uiso 0.50 1 calc PR A 2
C42B C 0.3406(4) 0.0218(10) -0.1540(6) 0.0351(16) Uani 0.50 1 d PDU A 2
H42B H 0.3134 0.0522 -0.1963 0.042 Uiso 0.50 1 calc PR A 2
C43B C 0.3183(5) 0.0225(10) -0.0750(5) 0.0371(19) Uani 0.50 1 d PDU A 2
H43B H 0.2752 0.0555 -0.0638 0.045 Uiso 0.50 1 calc PR A 2
B1 B 0.15071(10) 0.00126(15) 0.35507(11) 0.0219(4) Uani 1 1 d . A .
H1 H 0.1283 0.0049 0.4083 0.026 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7B 1.984(4) . ?
Cu1 N7A 2.011(4) . ?
Cu1 N5 2.0505(14) . ?
Cu1 N3 2.0884(13) . ?
Cu1 N1 2.0959(13) . ?
N1 C1 1.329(2) . ?
N1 N2 1.3653(18) . ?
N2 C3 1.343(2) . ?
N2 B1 1.547(2) . ?
N3 C13 1.332(2) . ?
N3 N4 1.3615(17) . ?
N4 C15 1.342(2) . ?
N4 B1 1.544(2) . ?
N5 C25 1.326(2) . ?
N5 N6 1.3679(18) . ?
N6 C27 1.346(2) . ?
N6 B1 1.543(2) . ?
C1 C2 1.399(2) . ?
C1 C4 1.485(2) . ?
C2 C3 1.377(2) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.395(2) . ?
C4 C9 1.402(2) . ?
C5 C6 1.388(2) . ?
C5 C10 1.506(2) . ?
C6 C7 1.382(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(3) . ?
C7 C11 1.514(3) . ?
C8 C9 1.389(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.509(2) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.401(2) . ?
C13 C16 1.481(2) . ?
C14 C15 1.375(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.402(2) . ?
C16 C17 1.402(2) . ?
C17 C18 1.389(2) . ?
C17 C22 1.508(2) . ?
C18 C19 1.393(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 C23 1.506(2) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C24 1.505(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.399(2) . ?
C25 C28 1.491(2) . ?
C26 C27 1.370(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.394(3) . ?
C28 C33 1.403(3) . ?
C29 C30 1.395(3) . ?
C29 C34 1.504(3) . ?
C30 C31 1.387(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.376(3) . ?
C31 C35 1.510(3) . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C36 1.503(3) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
N7A C37A 1.478(7) . ?
N7A H7A1 0.9200 . ?
N7A H7A2 0.9200 . ?
C37A C38A 1.508(11) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C43A 1.354(10) . ?
C38A C39A 1.362(11) . ?
C39A C40A 1.391(10) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.365(9) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.358(9) . ?
C41A H41A 0.9500 . ?
C42A C43A 1.362(10) . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
N7B C37B 1.464(6) . ?
N7B H7B1 0.9200 . ?
N7B H7B2 0.9200 . ?
C37B C38B 1.519(10) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.378(10) . ?
C38B C43B 1.406(10) . ?
C39B C40B 1.420(11) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.375(8) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.374(8) . ?
C41B H41B 0.9500 . ?
C42B C43B 1.398(9) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
B1 H1 1.0000 . ?

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
N7B Cu1 N7A 18.71(11) . . ?
N7B Cu1 N5 133.99(13) . . ?
N7A Cu1 N5 118.85(13) . . ?
N7B Cu1 N3 123.71(13) . . ?
N7A Cu1 N3 121.19(13) . . ?
N5 Cu1 N3 89.41(5) . . ?
N7B Cu1 N1 117.42(13) . . ?
N7A Cu1 N1 135.00(12) . . ?
N5 Cu1 N1 90.84(5) . . ?
N3 Cu1 N1 89.53(5) . . ?
C1 N1 N2 106.91(13) . . ?
C1 N1 Cu1 138.26(11) . . ?
N2 N1 Cu1 114.41(10) . . ?
C3 N2 N1 109.60(13) . . ?
C3 N2 B1 129.79(13) . . ?
N1 N2 B1 120.32(12) . . ?
C13 N3 N4 106.95(12) . . ?
C13 N3 Cu1 137.62(10) . . ?
N4 N3 Cu1 115.32(10) . . ?
C15 N4 N3 109.68(13) . . ?
C15 N4 B1 130.69(13) . . ?
N3 N4 B1 119.61(12) . . ?
C25 N5 N6 107.06(13) . . ?
C25 N5 Cu1 137.21(11) . . ?
N6 N5 Cu1 115.59(10) . . ?
C27 N6 N5 109.10(13) . . ?
C27 N6 B1 130.80(13) . . ?
N5 N6 B1 119.93(13) . . ?
N1 C1 C2 110.04(14) . . ?
N1 C1 C4 119.50(14) . . ?
C2 C1 C4 130.42(15) . . ?
C3 C2 C1 105.01(15) . . ?
C3 C2 H2 127.5 . . ?
C1 C2 H2 127.5 . . ?
N2 C3 C2 108.44(14) . . ?
N2 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
C5 C4 C9 120.05(15) . . ?
C5 C4 C1 119.71(14) . . ?
C9 C4 C1 120.15(15) . . ?
C6 C5 C4 119.26(15) . . ?
C6 C5 C10 119.06(15) . . ?
C4 C5 C10 121.68(15) . . ?
C7 C6 C5 121.97(16) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 117.80(17) . . ?
C6 C7 C11 120.53(17) . . ?
C8 C7 C11 121.66(18) . . ?
C9 C8 C7 122.22(17) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C8 C9 C4 118.62(16) . . ?
C8 C9 C12 120.32(16) . . ?
C4 C9 C12 121.05(15) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 109.89(14) . . ?
N3 C13 C16 118.59(14) . . ?
C14 C13 C16 131.48(15) . . ?
C15 C14 C13 104.95(14) . . ?
C15 C14 H14 127.5 . . ?
C13 C14 H14 127.5 . . ?
N4 C15 C14 108.52(14) . . ?
N4 C15 H15 125.7 . . ?
C14 C15 H15 125.7 . . ?
C21 C16 C17 119.81(14) . . ?
C21 C16 C13 119.20(14) . . ?
C17 C16 C13 120.97(14) . . ?
C18 C17 C16 119.21(15) . . ?
C18 C17 C22 119.45(15) . . ?
C16 C17 C22 121.34(15) . . ?
C17 C18 C19 121.86(16) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 117.87(15) . . ?
C20 C19 C23 121.38(16) . . ?
C18 C19 C23 120.73(16) . . ?
C19 C20 C21 122.31(15) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 H20 118.8 . . ?
C20 C21 C16 118.93(15) . . ?
C20 C21 C24 119.05(15) . . ?
C16 C21 C24 122.01(15) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 110.06(15) . . ?
N5 C25 C28 119.01(14) . . ?
C26 C25 C28 130.81(16) . . ?
C27 C26 C25 105.07(15) . . ?
C27 C26 H26 127.5 . . ?
C25 C26 H26 127.5 . . ?
N6 C27 C26 108.70(15) . . ?
N6 C27 H27 125.6 . . ?
C26 C27 H27 125.6 . . ?
C29 C28 C33 119.97(16) . . ?
C29 C28 C25 121.00(17) . . ?
C33 C28 C25 119.02(15) . . ?
C28 C29 C30 118.68(19) . . ?
C28 C29 C34 121.17(17) . . ?
C30 C29 C34 120.15(18) . . ?
C31 C30 C29 122.03(19) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C32 C31 C30 118.16(18) . . ?
C32 C31 C35 120.4(2) . . ?
C30 C31 C35 121.5(2) . . ?
C31 C32 C33 121.9(2) . . ?
C31 C32 H32 119.0 . . ?
C33 C32 H32 119.0 . . ?
C32 C33 C28 119.21(18) . . ?
C32 C33 C36 119.75(18) . . ?
C28 C33 C36 121.03(16) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C37A N7A Cu1 115.5(3) . . ?
C37A N7A H7A1 108.4 . . ?
Cu1 N7A H7A1 108.4 . . ?
C37A N7A H7A2 108.4 . . ?
Cu1 N7A H7A2 108.4 . . ?
H7A1 N7A H7A2 107.5 . . ?
N7A C37A C38A 115.9(6) . . ?
N7A C37A H37A 108.3 . . ?
C38A C37A H37A 108.3 . . ?
N7A C37A H37B 108.3 . . ?
C38A C37A H37B 108.3 . . ?
H37A C37A H37B 107.4 . . ?
C43A C38A C39A 115.1(11) . . ?
C43A C38A C37A 122.7(9) . . ?
C39A C38A C37A 122.0(9) . . ?
C38A C39A C40A 126.8(13) . . ?
C38A C39A H39A 116.6 . . ?
C40A C39A H39A 116.6 . . ?
C41A C40A C39A 114.6(11) . . ?
C41A C40A H40A 122.7 . . ?
C39A C40A H40A 122.7 . . ?
C42A C41A C40A 119.6(9) . . ?
C42A C41A H41A 120.2 . . ?
C40A C41A H41A 120.2 . . ?
C41A C42A C43A 123.1(9) . . ?
C41A C42A H42A 118.5 . . ?
C43A C42A H42A 118.5 . . ?
C38A C43A C42A 120.2(10) . . ?
C38A C43A H43A 119.9 . . ?
C42A C43A H43A 119.9 . . ?
C37B N7B Cu1 117.5(3) . . ?
C37B N7B H7B1 107.9 . . ?
Cu1 N7B H7B1 107.9 . . ?
C37B N7B H7B2 107.9 . . ?
Cu1 N7B H7B2 107.9 . . ?
H7B1 N7B H7B2 107.2 . . ?
N7B C37B C38B 117.4(5) . . ?
N7B C37B H37C 107.9 . . ?
C38B C37B H37C 107.9 . . ?
N7B C37B H37D 107.9 . . ?
C38B C37B H37D 107.9 . . ?
H37C C37B H37D 107.2 . . ?
C39B C38B C43B 120.9(10) . . ?
C39B C38B C37B 117.6(8) . . ?
C43B C38B C37B 121.4(8) . . ?
C38B C39B C40B 114.9(11) . . ?
C38B C39B H39B 122.5 . . ?
C40B C39B H39B 122.5 . . ?
C41B C40B C39B 123.9(9) . . ?
C41B C40B H40B 118.0 . . ?
C39B C40B H40B 118.0 . . ?
C42B C41B C40B 120.5(8) . . ?
C42B C41B H41B 119.7 . . ?
C40B C41B H41B 119.7 . . ?
C41B C42B C43B 116.7(9) . . ?
C41B C42B H42B 121.7 . . ?
C43B C42B H42B 121.7 . . ?
C42B C43B C38B 122.7(9) . . ?
C42B C43B H43B 118.7 . . ?
C38B C43B H43B 118.7 . . ?
N6 B1 N4 109.41(13) . . ?
N6 B1 N2 109.94(13) . . ?
N4 B1 N2 108.20(13) . . ?
N6 B1 H1 109.8 . . ?
N4 B1 H1 109.8 . . ?
N2 B1 H1 109.8 . . ?

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
N7B Cu1 N1 C1 1.8(2) . . . . ?
N7A Cu1 N1 C1 9.8(3) . . . . ?
N5 Cu1 N1 C1 143.95(17) . . . . ?
N3 Cu1 N1 C1 -126.64(17) . . . . ?
N7B Cu1 N1 N2 173.10(16) . . . . ?
N7A Cu1 N1 N2 -178.9(2) . . . . ?
N5 Cu1 N1 N2 -44.70(11) . . . . ?
N3 Cu1 N1 N2 44.70(11) . . . . ?
C1 N1 N2 C3 0.33(17) . . . . ?
Cu1 N1 N2 C3 -173.66(11) . . . . ?
C1 N1 N2 B1 174.73(14) . . . . ?
Cu1 N1 N2 B1 0.74(17) . . . . ?
N7B Cu1 N3 C13 7.8(2) . . . . ?
N7A Cu1 N3 C13 -14.2(2) . . . . ?
N5 Cu1 N3 C13 -138.16(17) . . . . ?
N1 Cu1 N3 C13 131.00(17) . . . . ?
N7B Cu1 N3 N4 -167.81(17) . . . . ?
N7A Cu1 N3 N4 170.18(16) . . . . ?
N5 Cu1 N3 N4 46.27(11) . . . . ?
N1 Cu1 N3 N4 -44.57(11) . . . . ?
C13 N3 N4 C15 -0.02(18) . . . . ?
Cu1 N3 N4 C15 176.86(11) . . . . ?
C13 N3 N4 B1 -178.38(14) . . . . ?
Cu1 N3 N4 B1 -1.50(17) . . . . ?
N7B Cu1 N5 C25 -10.3(3) . . . . ?
N7A Cu1 N5 C25 3.5(2) . . . . ?
N3 Cu1 N5 C25 129.33(18) . . . . ?
N1 Cu1 N5 C25 -141.15(18) . . . . ?
N7B Cu1 N5 N6 174.7(2) . . . . ?
N7A Cu1 N5 N6 -171.57(16) . . . . ?
N3 Cu1 N5 N6 -45.72(11) . . . . ?
N1 Cu1 N5 N6 43.80(11) . . . . ?
C25 N5 N6 C27 0.27(18) . . . . ?
Cu1 N5 N6 C27 176.75(11) . . . . ?
C25 N5 N6 B1 -175.51(14) . . . . ?
Cu1 N5 N6 B1 0.98(18) . . . . ?
N2 N1 C1 C2 -0.47(18) . . . . ?
Cu1 N1 C1 C2 171.30(13) . . . . ?
N2 N1 C1 C4 -178.37(13) . . . . ?
Cu1 N1 C1 C4 -6.6(3) . . . . ?
N1 C1 C2 C3 0.4(2) . . . . ?
C4 C1 C2 C3 178.03(16) . . . . ?
N1 N2 C3 C2 -0.07(19) . . . . ?
B1 N2 C3 C2 -173.77(16) . . . . ?
C1 C2 C3 N2 -0.21(19) . . . . ?
N1 C1 C4 C5 108.59(18) . . . . ?
C2 C1 C4 C5 -68.8(2) . . . . ?
N1 C1 C4 C9 -68.1(2) . . . . ?
C2 C1 C4 C9 114.5(2) . . . . ?
C9 C4 C5 C6 2.6(2) . . . . ?
C1 C4 C5 C6 -174.10(15) . . . . ?
C9 C4 C5 C10 -177.83(16) . . . . ?
C1 C4 C5 C10 5.5(2) . . . . ?
C4 C5 C6 C7 -1.0(3) . . . . ?
C10 C5 C6 C7 179.42(18) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C5 C6 C7 C11 177.3(2) . . . . ?
C6 C7 C8 C9 2.6(3) . . . . ?
C11 C7 C8 C9 -176.2(2) . . . . ?
C7 C8 C9 C4 -1.0(3) . . . . ?
C7 C8 C9 C12 178.1(2) . . . . ?
C5 C4 C9 C8 -1.6(3) . . . . ?
C1 C4 C9 C8 175.06(17) . . . . ?
C5 C4 C9 C12 179.28(17) . . . . ?
C1 C4 C9 C12 -4.0(3) . . . . ?
N4 N3 C13 C14 -0.41(18) . . . . ?
Cu1 N3 C13 C14 -176.22(13) . . . . ?
N4 N3 C13 C16 177.54(13) . . . . ?
Cu1 N3 C13 C16 1.7(2) . . . . ?
N3 C13 C14 C15 0.66(19) . . . . ?
C16 C13 C14 C15 -176.93(16) . . . . ?
N3 N4 C15 C14 0.44(19) . . . . ?
B1 N4 C15 C14 178.56(16) . . . . ?
C13 C14 C15 N4 -0.66(19) . . . . ?
N3 C13 C16 C21 -64.3(2) . . . . ?
C14 C13 C16 C21 113.1(2) . . . . ?
N3 C13 C16 C17 113.76(18) . . . . ?
C14 C13 C16 C17 -68.8(2) . . . . ?
C21 C16 C17 C18 1.3(2) . . . . ?
C13 C16 C17 C18 -176.78(15) . . . . ?
C21 C16 C17 C22 -179.06(16) . . . . ?
C13 C16 C17 C22 2.9(2) . . . . ?
C16 C17 C18 C19 -0.6(3) . . . . ?
C22 C17 C18 C19 179.77(16) . . . . ?
C17 C18 C19 C20 -0.4(3) . . . . ?
C17 C18 C19 C23 -178.53(17) . . . . ?
C18 C19 C20 C21 0.6(3) . . . . ?
C23 C19 C20 C21 178.74(17) . . . . ?
C19 C20 C21 C16 0.1(3) . . . . ?
C19 C20 C21 C24 -178.51(16) . . . . ?
C17 C16 C21 C20 -1.1(2) . . . . ?
C13 C16 C21 C20 177.03(14) . . . . ?
C17 C16 C21 C24 177.52(15) . . . . ?
C13 C16 C21 C24 -4.4(2) . . . . ?
N6 N5 C25 C26 -0.38(19) . . . . ?
Cu1 N5 C25 C26 -175.71(13) . . . . ?
N6 N5 C25 C28 176.26(14) . . . . ?
Cu1 N5 C25 C28 0.9(3) . . . . ?
N5 C25 C26 C27 0.3(2) . . . . ?
C28 C25 C26 C27 -175.77(18) . . . . ?
N5 N6 C27 C26 -0.1(2) . . . . ?
B1 N6 C27 C26 175.11(16) . . . . ?
C25 C26 C27 N6 -0.2(2) . . . . ?
N5 C25 C28 C29 103.1(2) . . . . ?
C26 C25 C28 C29 -81.1(3) . . . . ?
N5 C25 C28 C33 -75.5(2) . . . . ?
C26 C25 C28 C33 100.3(2) . . . . ?
C33 C28 C29 C30 -0.1(3) . . . . ?
C25 C28 C29 C30 -178.76(17) . . . . ?
C33 C28 C29 C34 179.79(18) . . . . ?
C25 C28 C29 C34 1.2(3) . . . . ?
C28 C29 C30 C31 -0.4(3) . . . . ?
C34 C29 C30 C31 179.6(2) . . . . ?
C29 C30 C31 C32 0.7(3) . . . . ?
C29 C30 C31 C35 -179.4(2) . . . . ?
C30 C31 C32 C33 -0.4(3) . . . . ?
C35 C31 C32 C33 179.7(2) . . . . ?
C31 C32 C33 C28 -0.1(3) . . . . ?
C31 C32 C33 C36 -179.9(2) . . . . ?
C29 C28 C33 C32 0.4(3) . . . . ?
C25 C28 C33 C32 179.07(17) . . . . ?
C29 C28 C33 C36 -179.86(19) . . . . ?
C25 C28 C33 C36 -1.2(3) . . . . ?
N7B Cu1 N7A C37A 47.5(6) . . . . ?
N5 Cu1 N7A C37A -100.2(4) . . . . ?
N3 Cu1 N7A C37A 151.1(4) . . . . ?
N1 Cu1 N7A C37A 24.8(5) . . . . ?
Cu1 N7A C37A C38A 179.5(5) . . . . ?
N7A C37A C38A C43A 87.4(12) . . . . ?
N7A C37A C38A C39A -98.2(13) . . . . ?
C43A C38A C39A C40A -8(2) . . . . ?
C37A C38A C39A C40A 176.7(12) . . . . ?
C38A C39A C40A C41A 8(2) . . . . ?
C39A C40A C41A C42A -5.6(16) . . . . ?
C40A C41A C42A C43A 3.7(17) . . . . ?
C39A C38A C43A C42A 5.6(18) . . . . ?
C37A C38A C43A C42A -179.7(10) . . . . ?
C41A C42A C43A C38A -3.7(18) . . . . ?
N7A Cu1 N7B C37B -57.9(6) . . . . ?
N5 Cu1 N7B C37B -17.3(5) . . . . ?
N3 Cu1 N7B C37B -146.2(3) . . . . ?
N1 Cu1 N7B C37B 104.3(4) . . . . ?
Cu1 N7B C37B C38B 174.8(6) . . . . ?
N7B C37B C38B C39B -168.8(10) . . . . ?
N7B C37B C38B C43B 7.9(13) . . . . ?
C43B C38B C39B C40B 3.8(18) . . . . ?
C37B C38B C39B C40B -179.4(10) . . . . ?
C38B C39B C40B C41B -6.7(18) . . . . ?
C39B C40B C41B C42B 5.7(17) . . . . ?
C40B C41B C42B C43B -1.6(15) . . . . ?
C41B C42B C43B C38B -1.0(17) . . . . ?
C39B C38B C43B C42B -0.3(18) . . . . ?
C37B C38B C43B C42B -176.9(10) . . . . ?
C27 N6 B1 N4 -115.73(18) . . . . ?
N5 N6 B1 N4 59.00(18) . . . . ?
C27 N6 B1 N2 125.58(18) . . . . ?
N5 N6 B1 N2 -59.69(18) . . . . ?
C15 N4 B1 N6 123.97(17) . . . . ?
N3 N4 B1 N6 -58.07(18) . . . . ?
C15 N4 B1 N2 -116.26(18) . . . . ?
N3 N4 B1 N2 61.70(18) . . . . ?
C3 N2 B1 N6 -128.76(17) . . . . ?
N1 N2 B1 N6 58.11(18) . . . . ?
C3 N2 B1 N4 111.80(18) . . . . ?
N1 N2 B1 N4 -61.32(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.050
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1443213'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H57 B Cu N7, 3(C H2 Cl2)'
_chemical_formula_sum            'C58 H63 B Cl6 Cu N7'
_chemical_formula_weight         1145.20

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3'
_symmetry_space_group_name_Hall  '-R 3'

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

_cell_length_a                   20.1415(4)
_cell_length_b                   20.1415(4)
_cell_length_c                   24.6108(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     8646.5(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7420
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      23.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3576
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7208
_exptl_absorpt_correction_T_max  0.8443
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            74684
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_unetI/netI     0.0096
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.43
_diffrn_reflns_theta_max         25.24
_reflns_number_total             3478
_reflns_number_gt                2789
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0649P)²+5.8522P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3478
_refine_ls_number_parameters     328
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.1218
_refine_ls_wR_factor_gt          0.1131
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0172(3) 0.0160(4) 0.24309(2) 0.0493(4) Uani 0.333333 1 d PU . .
N1 N 0.09366(8) 0.07823(8) 0.19138(5) 0.0496(3) Uani 1 1 d U . .
N2 N 0.07651(8) 0.06667(8) 0.13720(5) 0.0558(4) Uani 1 1 d . . .
C1 C 0.16163(9) 0.14144(9) 0.19536(7) 0.0500(4) Uani 1 1 d . . .
C2 C 0.18869(11) 0.17112(11) 0.14349(8) 0.0666(5) Uani 1 1 d . . .
H2 H 0.2357 0.2159 0.1346 0.080 Uiso 1 1 calc R . .
C3 C 0.13339(12) 0.12226(12) 0.10854(8) 0.0658(5) Uani 1 1 d . . .
H3 H 0.1350 0.1269 0.0701 0.079 Uiso 1 1 calc R . .
C4 C 0.19641(9) 0.17262(9) 0.24900(7) 0.0518(4) Uani 1 1 d . . .
C5 C 0.25296(9) 0.15911(10) 0.27005(8) 0.0610(5) Uani 1 1 d . . .
C6 C 0.28457(10) 0.19058(12) 0.32017(10) 0.0751(6) Uani 1 1 d . . .
H6 H 0.3236 0.1822 0.33333345 0.090 Uiso 1 1 calc R . .
C7 C 0.26155(12) 0.23347(12) 0.34997(10) 0.0784(6) Uani 1 1 d . . .
C8 C 0.20583(12) 0.24570(11) 0.32816(10) 0.0743(6) Uani 1 1 d . . .
H8 H 0.1893 0.2752 0.3482 0.089 Uiso 1 1 calc R . .
C9 C 0.17299(10) 0.21671(9) 0.27825(8) 0.0589(4) Uani 1 1 d . . .
C10 C 0.27758(13) 0.10987(15) 0.23970(10) 0.0831(6) Uani 1 1 d . . .
H10A H 0.3145 0.1034 0.2618 0.125 Uiso 1 1 calc R . .
H10B H 0.3016 0.1347 0.2053 0.125 Uiso 1 1 calc R . .
H10C H 0.2327 0.0596 0.2324 0.125 Uiso 1 1 calc R . .
C11 C 0.29543(17) 0.26471(18) 0.40497(13) 0.1205(11) Uani 1 1 d . . .
H11A H 0.2652 0.2842 0.4231 0.181 Uiso 1 1 calc R . .
H11B H 0.3484 0.3065 0.4007 0.181 Uiso 1 1 calc R . .
H11C H 0.2947 0.2238 0.4270 0.181 Uiso 1 1 calc R . .
C12 C 0.11290(13) 0.23258(12) 0.25577(9) 0.0761(6) Uani 1 1 d . . .
H12A H 0.1007 0.2607 0.2828 0.114 Uiso 1 1 calc R . .
H12B H 0.0665 0.1840 0.2472 0.114 Uiso 1 1 calc R . .
H12C H 0.1323 0.2634 0.2226 0.114 Uiso 1 1 calc R . .
N3 N -0.0338(2) -0.0324(2) 0.31255(14) 0.0437(8) Uani 0.333333 1 d P . .
H3A H -0.0812 -0.0373 0.3130 0.052 Uiso 0.333333 1 d PR . .
H3B H -0.0422 -0.0813 0.3130 0.052 Uiso 0.333333 1 d PR . .
C13 C -0.02006(17) -0.01912(18) 0.37343(17) 0.0392(16) Uani 0.333333 1 d PDU .
.
C14 C 0.00652(16) 0.06551(16) 0.38700(16) 0.0389(15) Uani 0.333333 1 d PGDU . 1
C15 C 0.05534(17) 0.1029(2) 0.43035(17) 0.052(2) Uani 0.333333 1 d PGU . 1
H15 H 0.0754 0.0778 0.4510 0.063 Uiso 0.333333 1 d PG . 1
C16 C 0.0745(2) 0.1776(2) 0.4432(3) 0.063(2) Uani 0.333333 1 d PGU . 1
H16 H 0.1075 0.2030 0.4725 0.075 Uiso 0.333333 1 d PG . 1
C17 C 0.0448(2) 0.21490(17) 0.4127(4) 0.065(3) Uani 0.333333 1 d PGU . 1
H17 H 0.0577 0.2654 0.4214 0.078 Uiso 0.333333 1 d PG . 1
C18 C -0.0040(2) 0.17746(18) 0.3694(4) 0.075(3) Uani 0.333333 1 d PGU . 1
H18 H -0.0241 0.2027 0.3488 0.090 Uiso 0.333333 1 d PG . 1
C19 C -0.0232(2) 0.1028(2) 0.3565(3) 0.067(2) Uani 0.333333 1 d PGU . 1
H19 H -0.0562 0.0775 0.3272 0.080 Uiso 0.333333 1 d PG . 1
C14A C -0.09639(15) -0.07375(16) 0.40235(10) 0.0459(15) Uani 0.333333 1 d PGDU
. 2
C15A C -0.12774(17) -0.0482(2) 0.44180(16) 0.055(2) Uani 0.333333 1 d PGU . 2
H15A H -0.1010 0.0033 0.4531 0.066 Uiso 0.333333 1 d PG . 2
C16A C -0.19857(19) -0.0987(3) 0.4645(2) 0.067(2) Uani 0.333333 1 d PGU . 2
H16A H -0.2198 -0.0814 0.4912 0.081 Uiso 0.333333 1 d PG . 2
C17A C -0.23806(17) -0.1748(2) 0.4478(2) 0.0750(19) Uani 0.333333 1 d PGU . 2
H17A H -0.2860 -0.2089 0.4632 0.090 Uiso 0.333333 1 d PG . 2
C18A C -0.20671(16) -0.20037(18) 0.4084(2) 0.073(2) Uani 0.333333 1 d PGU . 2
H18A H -0.2334 -0.2518 0.3971 0.088 Uiso 0.333333 1 d PG . 2
C19A C -0.13588(17) -0.14986(16) 0.38564(17) 0.0591(17) Uani 0.333333 1 d PGU .
2
H19A H -0.1147 -0.1672 0.3590 0.071 Uiso 0.333333 1 d PG . 2
C14B C 0.04478(16) -0.03564(16) 0.3886(2) 0.0418(15) Uani 0.333333 1 d PGDU . 3
C15B C 0.03413(17) -0.0842(2) 0.4320(3) 0.060(2) Uani 0.333333 1 d PGU . 3
H15B H -0.0142 -0.1118 0.4486 0.072 Uiso 0.333333 1 d PG . 3
C16B C 0.09497(19) -0.0920(3) 0.4507(4) 0.079(3) Uani 0.333333 1 d PGU . 3
H16B H 0.0878 -0.1249 0.4801 0.095 Uiso 0.333333 1 d PG . 3
C17B C 0.16646(18) -0.0513(3) 0.4261(5) 0.074(3) Uani 0.333333 1 d PGU . 3
H17B H 0.2076 -0.0565 0.4388 0.089 Uiso 0.333333 1 d PG . 3
C18B C 0.17711(17) -0.0027(2) 0.3828(4) 0.061(2) Uani 0.333333 1 d PGU . 3
H18B H 0.2255 0.0249 0.3661 0.073 Uiso 0.333333 1 d PG . 3
C19B C 0.11627(18) 0.00512(18) 0.3640(2) 0.0544(18) Uani 0.333333 1 d PGU . 3
H19B H 0.1235 0.0380 0.33333347 0.065 Uiso 0.333333 1 d PG . 3
B1 B 0.0000 0.0000 0.11681(13) 0.0606(9) Uani 1 3 d S . .
H1 H 0.0000 0.0000 0.0762 0.073 Uiso 1 3 calc SR . .
Cl1A Cl 0.0530(2) 0.29919(16) 0.12553(12) 0.1525(13) Uani 0.60 1 d PDU A 1
Cl2A Cl 0.0241(2) 0.1973(2) 0.03684(11) 0.1068(10) Uani 0.60 1 d PDU A 1
C20A C 0.0018(6) 0.2085(5) 0.1022(4) 0.126(4) Uani 0.60 1 d PDU A 1
H20A H -0.0534 0.1921 0.1040 0.152 Uiso 0.60 1 calc PR A 1
H20B H 0.0106 0.1744 0.1264 0.152 Uiso 0.60 1 calc PR A 1
Cl1B Cl 0.0208(2) 0.2888(2) 0.13524(17) 0.1011(9) Uani 0.40 1 d PDU B 2
Cl2B Cl 0.0336(3) 0.2198(4) 0.0340(2) 0.1117(16) Uani 0.40 1 d PDU B 2
C20B C 0.0151(9) 0.2090(6) 0.1045(5) 0.112(4) Uani 0.40 1 d PDU B 2
H20C H -0.0368 0.1646 0.1106 0.135 Uiso 0.40 1 calc PR B 2
H20D H 0.0523 0.1974 0.1221 0.135 Uiso 0.40 1 calc PR B 2


_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 Cu1 0.5793(12) 2 ?
Cu1 Cu1 0.5793(12) 3 ?
Cu1 N3 1.801(5) 2 ?
Cu1 N3 1.808(5) 3 ?
Cu1 N1 1.9060(18) . ?
Cu1 N3 1.981(3) . ?
Cu1 N1 2.301(9) 2 ?
Cu1 N1 2.340(8) 3 ?
N1 C1 1.327(2) . ?
N1 N2 1.3679(19) . ?
N1 Cu1 2.301(9) 3 ?
N1 Cu1 2.340(8) 2 ?
N2 C3 1.335(2) . ?
N2 B1 1.5364(18) . ?
C1 C2 1.399(2) . ?
C1 C4 1.479(2) . ?
C2 C3 1.361(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.396(3) . ?
C4 C5 1.396(2) . ?
C5 C6 1.387(3) . ?
C5 C10 1.510(3) . ?
C6 C7 1.378(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.373(3) . ?
C7 C11 1.505(3) . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C12 1.503(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
N3 N3 1.155(6) 3 ?
N3 N3 1.155(6) 2 ?
N3 C13 1.523(5) . ?
N3 C13 1.762(5) 2 ?
N3 C13 1.764(5) 3 ?
N3 Cu1 1.801(5) 3 ?
N3 Cu1 1.808(5) 2 ?
N3 C14 1.926(5) 2 ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
C13 C13 0.684(4) 3 ?
C13 C13 0.684(4) 2 ?
C13 C14 0.927(4) 2 ?
C13 C14B 1.121(7) 3 ?
C13 C14 1.519(8) 3 ?
C13 C14A 1.5457(18) . ?
C13 C14B 1.5462(19) . ?
C13 C14 1.5463(18) . ?
C13 N3 1.762(5) 3 ?
C13 N3 1.764(5) 2 ?
C13 C14B 1.780(7) 2 ?
C14 C13 0.927(4) 3 ?
C14 C15 1.3900 . ?
C14 C19 1.3900 . ?
C14 C13 1.519(8) 2 ?
C14 N3 1.926(5) 3 ?
C15 C16 1.3900 . ?
C15 C13 2.030(4) 3 ?
C15 H15 0.9400 . ?
C16 C17 1.3900 . ?
C16 H16 0.9400 . ?
C17 C18 1.3900 . ?
C17 H17 0.9400 . ?
C18 C19 1.3900 . ?
C18 H18 0.9400 . ?
C19 C13 1.998(6) 3 ?
C19 H19 0.9400 . ?
C14A C15A 1.3900 . ?
C14A C19A 1.3900 . ?
C15A C16A 1.3900 . ?
C15A H15A 0.9400 . ?
C16A C17A 1.3900 . ?
C16A H16A 0.9400 . ?
C17A C18A 1.3900 . ?
C17A H17A 0.9400 . ?
C18A C19A 1.3900 . ?
C18A H18A 0.9400 . ?
C19A H19A 0.9400 . ?
C14B C13 1.121(8) 2 ?
C14B C19B 1.3900 . ?
C14B C15B 1.3900 . ?
C14B C13 1.780(7) 3 ?
C15B C16B 1.3900 . ?
C15B H15B 0.9400 . ?
C16B C17B 1.3900 . ?
C16B H16B 0.9400 . ?
C17B C18B 1.3900 . ?
C17B H17B 0.9400 . ?
C18B C19B 1.3900 . ?
C18B H18B 0.9400 . ?
C19B C13 1.913(5) 2 ?
C19B H19B 0.9400 . ?
B1 N2 1.5364(18) 2 ?
B1 N2 1.5364(18) 3 ?
B1 H1 1.0000 . ?
Cl1A C20A 1.688(8) . ?
Cl2A C20A 1.716(8) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
Cl1B C20B 1.729(10) . ?
Cl2B C20B 1.765(12) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?

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
Cu1 Cu1 Cu1 60.000(2) 2 3 ?
Cu1 Cu1 N3 99.5(4) 2 2 ?
Cu1 Cu1 N3 81.4(8) 3 2 ?
Cu1 Cu1 N3 80.1(8) 2 3 ?
Cu1 Cu1 N3 98.8(5) 3 3 ?
N3 Cu1 N3 37.3(2) 2 3 ?
Cu1 Cu1 N1 133.0(11) 2 . ?
Cu1 Cu1 N1 126.9(14) 3 . ?
N3 Cu1 N1 126.9(3) 2 . ?
N3 Cu1 N1 131.7(2) 3 . ?
Cu1 Cu1 N3 64.4(4) 2 . ?
Cu1 Cu1 N3 63.7(4) 3 . ?
N3 Cu1 N3 35.16(18) 2 . ?
N3 Cu1 N3 35.13(18) 3 . ?
N1 Cu1 N3 161.7(2) . . ?
Cu1 Cu1 N1 41.5(12) 2 2 ?
Cu1 Cu1 N1 86.7(16) 3 2 ?
N3 Cu1 N1 138.3(4) 2 2 ?
N3 Cu1 N1 107.1(5) 3 2 ?
N1 Cu1 N1 91.8(2) . 2 ?
N3 Cu1 N1 104.4(3) . 2 ?
Cu1 Cu1 N1 79.0(16) 2 3 ?
Cu1 Cu1 N1 36.6(9) 3 3 ?
N3 Cu1 N1 109.2(5) 2 3 ?
N3 Cu1 N1 135.0(3) 3 3 ?
N1 Cu1 N1 90.6(3) . 3 ?
N3 Cu1 N1 100.0(3) . 3 ?
N1 Cu1 N1 81.66(5) 2 3 ?
C1 N1 N2 106.67(13) . . ?
C1 N1 Cu1 133.51(12) . . ?
N2 N1 Cu1 119.12(11) . . ?
C1 N1 Cu1 142.0(2) . 3 ?
N2 N1 Cu1 111.31(18) . 3 ?
C1 N1 Cu1 140.8(2) . 2 ?
N2 N1 Cu1 110.06(16) . 2 ?
C3 N2 N1 109.55(15) . . ?
C3 N2 B1 128.74(18) . . ?
N1 N2 B1 121.65(15) . . ?
N1 C1 C2 109.70(16) . . ?
N1 C1 C4 121.03(13) . . ?
C2 C1 C4 129.21(16) . . ?
C3 C2 C1 105.34(16) . . ?
C3 C2 H2 127.3 . . ?
C1 C2 H2 127.3 . . ?
N2 C3 C2 108.74(16) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C9 C4 C5 120.05(17) . . ?
C9 C4 C1 119.44(15) . . ?
C5 C4 C1 120.51(16) . . ?
C6 C5 C4 118.26(18) . . ?
C6 C5 C10 120.90(18) . . ?
C4 C5 C10 120.82(19) . . ?
C7 C6 C5 122.56(19) . . ?
C7 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C11 121.1(2) . . ?
C6 C7 C11 121.1(2) . . ?
C7 C8 C9 122.3(2) . . ?
C7 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C4 119.06(17) . . ?
C8 C9 C12 120.30(18) . . ?
C4 C9 C12 120.64(17) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 N3 N3 60.000(1) 3 2 ?
N3 N3 C13 81.04(17) 3 . ?
N3 N3 C13 81.15(17) 2 . ?
N3 N3 C13 71.0(2) 3 2 ?
N3 N3 C13 58.60(15) 2 2 ?
N3 N3 C13 58.53(15) 3 3 ?
N3 N3 C13 70.79(19) 2 3 ?
N3 N3 Cu1 81.0(2) 3 3 ?
N3 N3 Cu1 71.6(4) 2 3 ?
C13 N3 Cu1 152.3(5) . 3 ?
C13 N3 Cu1 130.0(4) 2 3 ?
C13 N3 Cu1 134.6(4) 3 3 ?
N3 N3 Cu1 71.0(4) 3 2 ?
N3 N3 Cu1 80.7(2) 2 2 ?
C13 N3 Cu1 151.6(5) . 2 ?
C13 N3 Cu1 134.3(4) 2 2 ?
C13 N3 Cu1 129.3(4) 3 2 ?
N3 N3 C14 104.3(2) 3 2 ?
N3 N3 C14 106.48(16) 2 2 ?
C13 N3 C14 49.33(14) 2 2 ?
C13 N3 C14 48.4(2) 3 2 ?
Cu1 N3 C14 172.8(3) 3 2 ?
Cu1 N3 C14 168.4(3) 2 2 ?
N3 N3 Cu1 64.2(2) 3 . ?
N3 N3 Cu1 63.9(2) 2 . ?
C13 N3 Cu1 139.3(2) . . ?
C13 N3 Cu1 119.0(2) 2 . ?
C13 N3 Cu1 119.0(2) 3 . ?
C14 N3 Cu1 167.4(2) 2 . ?
N3 N3 H3A 97.4 3 . ?
N3 N3 H3A 157.3 2 . ?
C13 N3 H3A 95.4 . . ?
C13 N3 H3A 116.1 2 . ?
C13 N3 H3A 97.7 3 . ?
Cu1 N3 H3A 107.6 3 . ?
Cu1 N3 H3A 93.1 2 . ?
C14 N3 H3A 76.9 2 . ?
Cu1 N3 H3A 108.8 . . ?
N3 N3 H3B 157.4 3 . ?
N3 N3 H3B 97.4 2 . ?
C13 N3 H3B 95.6 . . ?
C13 N3 H3B 97.5 2 . ?
C13 N3 H3B 116.2 3 . ?
Cu1 N3 H3B 93.0 3 . ?
Cu1 N3 H3B 108.2 2 . ?
C14 N3 H3B 80.3 2 . ?
Cu1 N3 H3B 108.3 . . ?
H3A N3 H3B 105.2 . . ?
C13 C13 C13 60.000(2) 3 2 ?
C13 C13 C14 140.6(10) 3 2 ?
C13 C13 C14 147.0(9) 2 2 ?
C13 C13 C14B 115.8(8) 3 3 ?
C13 C13 C14B 160.4(2) 2 3 ?
C13 C13 C14 79.4(6) 3 3 ?
C14 C13 C14 124.3(5) 2 3 ?
C14B C13 C14 143.9(4) 3 3 ?
C13 C13 N3 99.0(2) 3 . ?
C13 C13 N3 98.8(2) 2 . ?
C14 C13 N3 100.9(4) 2 . ?
C14B C13 N3 100.8(4) 3 . ?
C14 C13 N3 109.2(3) 3 . ?
C13 C13 C14A 130.0(6) 3 . ?
C13 C13 C14A 148.4(4) 2 . ?
C14 C13 C14A 127.2(3) 3 . ?
N3 C13 C14A 107.4(2) . . ?
C13 C13 C14B 98.4(7) 3 . ?
C14 C13 C14B 107.5(4) 2 . ?
C14B C13 C14B 131.2(3) 3 . ?
N3 C13 C14B 107.3(4) . . ?
C14A C13 C14B 112.45(17) . . ?
C13 C13 C14 74.9(7) 2 . ?
C14 C13 C14 121.7(5) 2 . ?
C14B C13 C14 97.7(2) 3 . ?
C14 C13 C14 90.70(18) 3 . ?
N3 C13 C14 109.8(3) . . ?
C14A C13 C14 111.00(17) . . ?
C14B C13 C14 108.72(16) . . ?
C13 C13 N3 58.6(2) 3 3 ?
C13 C13 N3 79.0(3) 2 3 ?
C14 C13 N3 131.8(5) 2 3 ?
C14B C13 N3 116.3(4) 3 3 ?
C14 C13 N3 99.6(2) 3 3 ?
C14A C13 N3 132.6(3) . 3 ?
C14B C13 N3 111.0(3) . 3 ?
C14 C13 N3 70.9(2) . 3 ?
C13 C13 N3 78.7(3) 3 2 ?
C13 C13 N3 58.49(19) 2 2 ?
C14 C13 N3 135.6(5) 2 2 ?
C14B C13 N3 141.1(4) 3 2 ?
C14 C13 N3 71.4(2) 3 2 ?
C14A C13 N3 144.8(3) . 2 ?
C14B C13 N3 76.4(3) . 2 ?
C14 C13 N3 96.7(2) . 2 ?
C13 C13 C14B 59.2(6) 2 2 ?
C14 C13 C14B 133.9(5) 2 2 ?
C14B C13 C14B 112.1(3) 3 2 ?
C14 C13 C14B 75.4(2) 3 2 ?
N3 C13 C14B 111.2(3) . 2 ?
C14A C13 C14B 123.2(2) . 2 ?
C14B C13 C14B 93.85(19) . 2 ?
N3 C13 C14B 70.9(2) 3 2 ?
N3 C13 C14B 88.5(2) 2 2 ?
C13 C14 C15 121.0(4) 3 . ?
C13 C14 C19 117.8(4) 3 . ?
C15 C14 C19 120.0 . . ?
C15 C14 C13 105.21(16) . 2 ?
C19 C14 C13 131.56(18) . 2 ?
C15 C14 C13 121.66(14) . . ?
C19 C14 C13 118.24(14) . . ?
C13 C14 N3 50.9(3) 3 3 ?
C15 C14 N3 144.74(19) . 3 ?
C19 C14 N3 72.5(2) . 3 ?
C13 C14 N3 60.2(2) 2 3 ?
C13 C14 N3 59.8(2) . 3 ?
C14 C15 C16 120.0 . . ?
C16 C15 C13 142.26(17) . 3 ?
C13 C15 H15 97.4 3 . ?
C17 C16 C15 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C19 120.0 . . ?
C18 C19 C14 120.0 . . ?
C18 C19 C13 143.45(15) . 3 ?
C13 C19 H19 96.2 3 . ?
C15A C14A C19A 120.0 . . ?
C15A C14A C13 122.15(11) . . ?
C19A C14A C13 117.77(11) . . ?
C14A C15A C16A 120.0 . . ?
C14A C15A H15A 120.0 . . ?
C16A C15A H15A 120.0 . . ?
C17A C16A C15A 120.0 . . ?
C17A C16A H16A 120.0 . . ?
C15A C16A H16A 120.0 . . ?
C16A C17A C18A 120.0 . . ?
C16A C17A H17A 120.0 . . ?
C18A C17A H17A 120.0 . . ?
C17A C18A C19A 120.0 . . ?
C17A C18A H18A 120.0 . . ?
C19A C18A H18A 120.0 . . ?
C18A C19A C14A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
C14A C19A H19A 120.0 . . ?
C13 C14B C19B 98.7(2) 2 . ?
C13 C14B C15B 137.5(2) 2 . ?
C19B C14B C15B 120.0 . . ?
C19B C14B C13 120.30(10) . . ?
C15B C14B C13 119.17(11) . . ?
C19B C14B C13 103.30(19) . 3 ?
C15B C14B C13 130.85(18) . 3 ?
C16B C15B C14B 120.0 . . ?
C15B C16B C17B 120.0 . . ?
C16B C17B C18B 120.0 . . ?
C19B C18B C17B 120.0 . . ?
C18B C19B C14B 120.0 . . ?
C18B C19B C13 152.14(17) . 2 ?
C13 C19B H19B 86.0 2 . ?
N2 B1 N2 109.87(12) . 2 ?
N2 B1 N2 109.87(12) . 3 ?
N2 B1 N2 109.87(12) 2 3 ?
N2 B1 H1 109.1 . . ?
N2 B1 H1 109.1 2 . ?
N2 B1 H1 109.1 3 . ?
Cl1A C20A Cl2A 113.7(5) . . ?
Cl1A C20A H20A 108.8 . . ?
Cl2A C20A H20A 108.8 . . ?
Cl1A C20A H20B 108.8 . . ?
Cl2A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
Cl1B C20B Cl2B 113.8(6) . . ?
Cl1B C20B H20C 108.8 . . ?
Cl2B C20B H20C 108.8 . . ?
Cl1B C20B H20D 108.8 . . ?
Cl2B C20B H20D 108.8 . . ?
H20C C20B H20D 107.7 . . ?

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 Cu1 N1 C1 138(3) 2 . . . ?
Cu1 Cu1 N1 C1 -141(2) 3 . . . ?
N3 Cu1 N1 C1 -31.9(11) 2 . . . ?
N3 Cu1 N1 C1 16.7(12) 3 . . . ?
N3 Cu1 N1 C1 -21(3) . . . . ?
N1 Cu1 N1 C1 131.7(2) 2 . . . ?
N1 Cu1 N1 C1 -146.7(2) 3 . . . ?
Cu1 Cu1 N1 N2 -31(3) 2 . . . ?
Cu1 Cu1 N1 N2 50(3) 3 . . . ?
N3 Cu1 N1 N2 159.2(5) 2 . . . ?
N3 Cu1 N1 N2 -152.3(6) 3 . . . ?
N3 Cu1 N1 N2 170(2) . . . . ?
N1 Cu1 N1 N2 -37.3(5) 2 . . . ?
N1 Cu1 N1 N2 44.4(5) 3 . . . ?
Cu1 Cu1 N1 Cu1 -81.1(5) 2 . . 3 ?
N3 Cu1 N1 Cu1 109(3) 2 . . 3 ?
N3 Cu1 N1 Cu1 158(3) 3 . . 3 ?
N3 Cu1 N1 Cu1 120(5) . . . 3 ?
N1 Cu1 N1 Cu1 -87(2) 2 . . 3 ?
N1 Cu1 N1 Cu1 -6(2) 3 . . 3 ?
Cu1 Cu1 N1 Cu1 81.1(5) 3 . . 2 ?
N3 Cu1 N1 Cu1 -170(4) 2 . . 2 ?
N3 Cu1 N1 Cu1 -121(4) 3 . . 2 ?
N3 Cu1 N1 Cu1 -159(5) . . . 2 ?
N1 Cu1 N1 Cu1 -6(3) 2 . . 2 ?
N1 Cu1 N1 Cu1 76(3) 3 . . 2 ?
C1 N1 N2 C3 -0.04(19) . . . . ?
Cu1 N1 N2 C3 171.6(4) . . . . ?
Cu1 N1 N2 C3 -178.9(2) 3 . . . ?
Cu1 N1 N2 C3 165.9(3) 2 . . . ?
C1 N1 N2 B1 -177.50(12) . . . . ?
Cu1 N1 N2 B1 -5.9(5) . . . . ?
Cu1 N1 N2 B1 3.7(2) 3 . . . ?
Cu1 N1 N2 B1 -11.6(3) 2 . . . ?
N2 N1 C1 C2 0.08(18) . . . . ?
Cu1 N1 C1 C2 -169.8(5) . . . . ?
Cu1 N1 C1 C2 178.3(3) 3 . . . ?
Cu1 N1 C1 C2 -158.8(3) 2 . . . ?
N2 N1 C1 C4 177.49(14) . . . . ?
Cu1 N1 C1 C4 7.6(6) . . . . ?
Cu1 N1 C1 C4 -4.3(4) 3 . . . ?
Cu1 N1 C1 C4 18.7(4) 2 . . . ?
N1 C1 C2 C3 -0.1(2) . . . . ?
C4 C1 C2 C3 -177.23(17) . . . . ?
N1 N2 C3 C2 0.0(2) . . . . ?
B1 N2 C3 C2 177.21(14) . . . . ?
C1 C2 C3 N2 0.1(2) . . . . ?
N1 C1 C4 C9 -80.8(2) . . . . ?
C2 C1 C4 C9 96.1(2) . . . . ?
N1 C1 C4 C5 100.10(18) . . . . ?
C2 C1 C4 C5 -83.1(2) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
C1 C4 C5 C6 179.05(16) . . . . ?
C9 C4 C5 C10 178.40(17) . . . . ?
C1 C4 C5 C10 -2.5(2) . . . . ?
C4 C5 C6 C7 0.9(3) . . . . ?
C10 C5 C6 C7 -177.6(2) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5 C6 C7 C11 178.1(2) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
C11 C7 C8 C9 -179.0(2) . . . . ?
C7 C8 C9 C4 0.8(3) . . . . ?
C7 C8 C9 C12 -179.2(2) . . . . ?
C5 C4 C9 C8 -0.7(3) . . . . ?
C1 C4 C9 C8 -179.85(16) . . . . ?
C5 C4 C9 C12 179.20(17) . . . . ?
C1 C4 C9 C12 0.1(2) . . . . ?
Cu1 Cu1 N3 N3 -111(2) 2 . . 3 ?
Cu1 Cu1 N3 N3 -178(2) 3 . . 3 ?
N3 Cu1 N3 N3 67.57(6) 2 . . 3 ?
N1 Cu1 N3 N3 52(2) . . . 3 ?
N1 Cu1 N3 N3 -99.3(5) 2 . . 3 ?
N1 Cu1 N3 N3 176.8(5) 3 . . 3 ?
Cu1 Cu1 N3 N3 -178(2) 2 . . 2 ?
Cu1 Cu1 N3 N3 114(2) 3 . . 2 ?
N3 Cu1 N3 N3 -67.57(6) 3 . . 2 ?
N1 Cu1 N3 N3 -15(2) . . . 2 ?
N1 Cu1 N3 N3 -166.9(5) 2 . . 2 ?
N1 Cu1 N3 N3 109.3(5) 3 . . 2 ?
Cu1 Cu1 N3 C13 -144.6(18) 2 . . . ?
Cu1 Cu1 N3 C13 147.8(18) 3 . . . ?
N3 Cu1 N3 C13 33.5(6) 2 . . . ?
N3 Cu1 N3 C13 -34.1(6) 3 . . . ?
N1 Cu1 N3 C13 18(3) . . . . ?
N1 Cu1 N3 C13 -133.4(5) 2 . . . ?
N1 Cu1 N3 C13 142.8(5) 3 . . . ?
Cu1 Cu1 N3 C13 -158(2) 2 . . 2 ?
Cu1 Cu1 N3 C13 135(2) 3 . . 2 ?
N3 Cu1 N3 C13 20.6(4) 2 . . 2 ?
N3 Cu1 N3 C13 -47.0(4) 3 . . 2 ?
N1 Cu1 N3 C13 5(2) . . . 2 ?
N1 Cu1 N3 C13 -146.3(3) 2 . . 2 ?
N1 Cu1 N3 C13 129.9(3) 3 . . 2 ?
Cu1 Cu1 N3 C13 -132(2) 2 . . 3 ?
Cu1 Cu1 N3 C13 161(2) 3 . . 3 ?
N3 Cu1 N3 C13 46.3(4) 2 . . 3 ?
N3 Cu1 N3 C13 -21.3(4) 3 . . 3 ?
N1 Cu1 N3 C13 31(2) . . . 3 ?
N1 Cu1 N3 C13 -120.6(3) 2 . . 3 ?
N1 Cu1 N3 C13 155.5(3) 3 . . 3 ?
Cu1 Cu1 N3 Cu1 67.57(6) 2 . . 3 ?
N3 Cu1 N3 Cu1 -114(2) 2 . . 3 ?
N3 Cu1 N3 Cu1 178(2) 3 . . 3 ?
N1 Cu1 N3 Cu1 -129(4) . . . 3 ?
N1 Cu1 N3 Cu1 78.8(19) 2 . . 3 ?
N1 Cu1 N3 Cu1 -5.0(19) 3 . . 3 ?
Cu1 Cu1 N3 Cu1 -67.57(6) 3 . . 2 ?
N3 Cu1 N3 Cu1 178(2) 2 . . 2 ?
N3 Cu1 N3 Cu1 111(2) 3 . . 2 ?
N1 Cu1 N3 Cu1 163(4) . . . 2 ?
N1 Cu1 N3 Cu1 11.3(18) 2 . . 2 ?
N1 Cu1 N3 Cu1 -72.6(18) 3 . . 2 ?
Cu1 Cu1 N3 C14 -136.1(13) 2 . . 2 ?
Cu1 Cu1 N3 C14 156.3(13) 3 . . 2 ?
N3 Cu1 N3 C14 42.0(19) 2 . . 2 ?
N3 Cu1 N3 C14 -25.6(19) 3 . . 2 ?
N1 Cu1 N3 C14 27(4) . . . 2 ?
N1 Cu1 N3 C14 -124.9(17) 2 . . 2 ?
N1 Cu1 N3 C14 151.3(17) 3 . . 2 ?
N3 N3 C13 C13 -0.4(8) 3 . . 3 ?
N3 N3 C13 C13 60.4(8) 2 . . 3 ?
C13 N3 C13 C13 60.81(2) 2 . . 3 ?
Cu1 N3 C13 C13 49.6(12) 3 . . 3 ?
Cu1 N3 C13 C13 9.7(12) 2 . . 3 ?
C14 N3 C13 C13 -145.8(12) 2 . . 3 ?
Cu1 N3 C13 C13 30.3(12) . . . 3 ?
N3 N3 C13 C13 -61.2(8) 3 . . 2 ?
N3 N3 C13 C13 -0.4(8) 2 . . 2 ?
C13 N3 C13 C13 -60.81(2) 3 . . 2 ?
Cu1 N3 C13 C13 -11.2(12) 3 . . 2 ?
Cu1 N3 C13 C13 -51.1(12) 2 . . 2 ?
C14 N3 C13 C13 153.4(12) 2 . . 2 ?
Cu1 N3 C13 C13 -30.5(12) . . . 2 ?
N3 N3 C13 C14 145.4(6) 3 . . 2 ?
N3 N3 C13 C14 -153.8(6) 2 . . 2 ?
C13 N3 C13 C14 -153.4(12) 2 . . 2 ?
C13 N3 C13 C14 145.8(12) 3 . . 2 ?
Cu1 N3 C13 C14 -164.6(6) 3 . . 2 ?
Cu1 N3 C13 C14 155.5(6) 2 . . 2 ?
Cu1 N3 C13 C14 176.1(7) . . . 2 ?
N3 N3 C13 C14B 118.1(4) 3 . . 3 ?
N3 N3 C13 C14B 179.0(4) 2 . . 3 ?
C13 N3 C13 C14B 179.4(10) 2 . . 3 ?
C13 N3 C13 C14B 118.6(10) 3 . . 3 ?
Cu1 N3 C13 C14B 168.2(6) 3 . . 3 ?
Cu1 N3 C13 C14B 128.3(6) 2 . . 3 ?
C14 N3 C13 C14B -27.2(4) 2 . . 3 ?
Cu1 N3 C13 C14B 148.9(7) . . . 3 ?
N3 N3 C13 C14 -82.2(4) 3 . . 3 ?
N3 N3 C13 C14 -21.4(4) 2 . . 3 ?
C13 N3 C13 C14 -21.0(7) 2 . . 3 ?
C13 N3 C13 C14 -81.8(7) 3 . . 3 ?
Cu1 N3 C13 C14 -32.2(8) 3 . . 3 ?
Cu1 N3 C13 C14 -72.1(7) 2 . . 3 ?
C14 N3 C13 C14 132.4(6) 2 . . 3 ?
Cu1 N3 C13 C14 -51.5(8) . . . 3 ?
N3 N3 C13 C14A 136.6(3) 3 . . . ?
N3 N3 C13 C14A -162.6(3) 2 . . . ?
C13 N3 C13 C14A -162.2(9) 2 . . . ?
C13 N3 C13 C14A 137.0(9) 3 . . . ?
Cu1 N3 C13 C14A -173.4(6) 3 . . . ?
Cu1 N3 C13 C14A 146.7(6) 2 . . . ?
C14 N3 C13 C14A -8.8(4) 2 . . . ?
Cu1 N3 C13 C14A 167.3(7) . . . . ?
N3 N3 C13 C14B -102.2(4) 3 . . . ?
N3 N3 C13 C14B -41.4(4) 2 . . . ?
C13 N3 C13 C14B -41.0(7) 2 . . . ?
C13 N3 C13 C14B -101.8(7) 3 . . . ?
Cu1 N3 C13 C14B -52.2(7) 3 . . . ?
Cu1 N3 C13 C14B -92.1(7) 2 . . . ?
C14 N3 C13 C14B 112.4(5) 2 . . . ?
Cu1 N3 C13 C14B -71.5(7) . . . . ?
N3 N3 C13 C14 15.8(4) 3 . . . ?
N3 N3 C13 C14 76.6(4) 2 . . . ?
C13 N3 C13 C14 77.0(7) 2 . . . ?
C13 N3 C13 C14 16.2(7) 3 . . . ?
Cu1 N3 C13 C14 65.8(7) 3 . . . ?
Cu1 N3 C13 C14 25.9(7) 2 . . . ?
C14 N3 C13 C14 -129.6(6) 2 . . . ?
Cu1 N3 C13 C14 46.5(7) . . . . ?
N3 N3 C13 N3 60.81(2) 2 . . 3 ?
C13 N3 C13 N3 61.2(8) 2 . . 3 ?
C13 N3 C13 N3 0.4(8) 3 . . 3 ?
Cu1 N3 C13 N3 50.0(5) 3 . . 3 ?
Cu1 N3 C13 N3 10.1(5) 2 . . 3 ?
C14 N3 C13 N3 -145.4(6) 2 . . 3 ?
Cu1 N3 C13 N3 30.7(6) . . . 3 ?
N3 N3 C13 N3 -60.81(2) 3 . . 2 ?
C13 N3 C13 N3 0.4(8) 2 . . 2 ?
C13 N3 C13 N3 -60.4(8) 3 . . 2 ?
Cu1 N3 C13 N3 -10.8(5) 3 . . 2 ?
Cu1 N3 C13 N3 -50.7(4) 2 . . 2 ?
C14 N3 C13 N3 153.8(6) 2 . . 2 ?
Cu1 N3 C13 N3 -30.1(6) . . . 2 ?
N3 N3 C13 C14B -0.9(4) 3 . . 2 ?
N3 N3 C13 C14B 59.9(4) 2 . . 2 ?
C13 N3 C13 C14B 60.3(5) 2 . . 2 ?
C13 N3 C13 C14B -0.5(5) 3 . . 2 ?
Cu1 N3 C13 C14B 49.1(8) 3 . . 2 ?
Cu1 N3 C13 C14B 9.2(8) 2 . . 2 ?
C14 N3 C13 C14B -146.3(7) 2 . . 2 ?
Cu1 N3 C13 C14B 29.8(8) . . . 2 ?
C13 C13 C14 C13 36.4(12) 2 . . 3 ?
C14 C13 C14 C13 -174.9(16) 2 . . 3 ?
C14B C13 C14 C13 -162.1(15) 3 . . 3 ?
C14 C13 C14 C13 53.0(15) 3 . . 3 ?
N3 C13 C14 C13 -57.7(13) . . . 3 ?
C14A C13 C14 C13 -176.3(14) . . . 3 ?
C14B C13 C14 C13 59.5(15) . . . 3 ?
N3 C13 C14 C13 -46.9(13) 3 . . 3 ?
N3 C13 C14 C13 -18.3(13) 2 . . 3 ?
C14B C13 C14 C13 40.3(13) 2 . . 3 ?
C13 C13 C14 C15 -91.8(14) 3 . . . ?
C13 C13 C14 C15 -55.3(2) 2 . . . ?
C14 C13 C14 C15 93.3(5) 2 . . . ?
C14B C13 C14 C15 106.1(2) 3 . . . ?
C14 C13 C14 C15 -38.7(3) 3 . . . ?
N3 C13 C14 C15 -149.4(3) . . . . ?
C14A C13 C14 C15 91.92(17) . . . . ?
C14B C13 C14 C15 -32.3(3) . . . . ?
N3 C13 C14 C15 -138.7(3) 3 . . . ?
N3 C13 C14 C15 -110.1(3) 2 . . . ?
C14B C13 C14 C15 -51.48(19) 2 . . . ?
C13 C13 C14 C19 91.9(15) 3 . . . ?
C13 C13 C14 C19 128.3(3) 2 . . . ?
C14 C13 C14 C19 -83.0(5) 2 . . . ?
C14B C13 C14 C19 -70.3(3) 3 . . . ?
C14 C13 C14 C19 144.9(2) 3 . . . ?
N3 C13 C14 C19 34.2(3) . . . . ?
C14A C13 C14 C19 -84.4(3) . . . . ?
C14B C13 C14 C19 151.37(15) . . . . ?
N3 C13 C14 C19 45.0(3) 3 . . . ?
N3 C13 C14 C19 73.5(3) 2 . . . ?
C14B C13 C14 C19 132.2(2) 2 . . . ?
C13 C13 C14 C13 -36.4(12) 3 . . 2 ?
C14 C13 C14 C13 148.7(6) 2 . . 2 ?
C14B C13 C14 C13 161.4(4) 3 . . 2 ?
C14 C13 C14 C13 16.6(3) 3 . . 2 ?
N3 C13 C14 C13 -94.08(18) . . . 2 ?
C14A C13 C14 C13 147.3(3) . . . 2 ?
C14B C13 C14 C13 23.1(3) . . . 2 ?
N3 C13 C14 C13 -83.34(16) 3 . . 2 ?
N3 C13 C14 C13 -54.75(18) 2 . . 2 ?
C14B C13 C14 C13 3.87(14) 2 . . 2 ?
C13 C13 C14 N3 46.9(13) 3 . . 3 ?
C13 C13 C14 N3 83.34(16) 2 . . 3 ?
C14 C13 C14 N3 -128.0(7) 2 . . 3 ?
C14B C13 C14 N3 -115.2(4) 3 . . 3 ?
C14 C13 C14 N3 99.9(3) 3 . . 3 ?
N3 C13 C14 N3 -10.7(3) . . . 3 ?
C14A C13 C14 N3 -129.4(3) . . . 3 ?
C14B C13 C14 N3 106.4(3) . . . 3 ?
N3 C13 C14 N3 28.6(2) 2 . . 3 ?
C14B C13 C14 N3 87.2(2) 2 . . 3 ?
C13 C14 C15 C16 167.4(4) 3 . . . ?
C19 C14 C15 C16 0.0 . . . . ?
C13 C14 C15 C16 161.95(18) 2 . . . ?
C13 C14 C15 C16 -176.30(11) . . . . ?
N3 C14 C15 C16 102.4(4) 3 . . . ?
C19 C14 C15 C13 -167.4(4) . . . 3 ?
C13 C14 C15 C13 -5.4(5) 2 . . 3 ?
C13 C14 C15 C13 16.3(4) . . . 3 ?
N3 C14 C15 C13 -65.0(7) 3 . . 3 ?
C14 C15 C16 C17 0.0 . . . . ?
C13 C15 C16 C17 8.0(3) 3 . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C17 C18 C19 C13 -8.4(3) . . . 3 ?
C13 C14 C19 C18 -167.8(5) 3 . . . ?
C15 C14 C19 C18 0.0 . . . . ?
C13 C14 C19 C18 -156.5(2) 2 . . . ?
C13 C14 C19 C18 176.42(11) . . . . ?
N3 C14 C19 C18 -143.76(15) 3 . . . ?
C15 C14 C19 C13 167.8(5) . . . 3 ?
C13 C14 C19 C13 11.3(5) 2 . . 3 ?
C13 C14 C19 C13 -15.8(5) . . . 3 ?
N3 C14 C19 C13 24.0(4) 3 . . 3 ?
C13 C13 C14A C15A -11.3(6) 3 . . . ?
C13 C13 C14A C15A 85.5(12) 2 . . . ?
C14 C13 C14A C15A 176.7(19) 2 . . . ?
C14B C13 C14A C15A -57.7(4) 3 . . . ?
C14 C13 C14A C15A 98.2(3) 3 . . . ?
N3 C13 C14A C15A -129.8(4) . . . . ?
C14B C13 C14A C15A 112.30(14) . . . . ?
C14 C13 C14A C15A -9.7(3) . . . . ?
N3 C13 C14A C15A -92.6(5) 3 . . . ?
N3 C13 C14A C15A -149.5(5) 2 . . . ?
C14B C13 C14A C15A 1.4(3) 2 . . . ?
C13 C13 C14A C19A 165.3(5) 3 . . . ?
C13 C13 C14A C19A -98.0(12) 2 . . . ?
C14 C13 C14A C19A -6.7(19) 2 . . . ?
C14B C13 C14A C19A 118.9(3) 3 . . . ?
C14 C13 C14A C19A -85.3(4) 3 . . . ?
N3 C13 C14A C19A 46.8(4) . . . . ?
C14B C13 C14A C19A -71.1(3) . . . . ?
C14 C13 C14A C19A 166.84(15) . . . . ?
N3 C13 C14A C19A 84.0(4) 3 . . . ?
N3 C13 C14A C19A 27.1(6) 2 . . . ?
C14B C13 C14A C19A 177.9(2) 2 . . . ?
C19A C14A C15A C16A 0.0 . . . . ?
C13 C14A C15A C16A 176.51(15) . . . . ?
C14A C15A C16A C17A 0.0 . . . . ?
C15A C16A C17A C18A 0.0 . . . . ?
C16A C17A C18A C19A 0.0 . . . . ?
C17A C18A C19A C14A 0.0 . . . . ?
C15A C14A C19A C18A 0.0 . . . . ?
C13 C14A C19A C18A -176.66(14) . . . . ?
C13 C13 C14B C13 -18.9(3) 3 . . 2 ?
C14 C13 C14B C13 -168.9(6) 2 . . 2 ?
C14B C13 C14B C13 -154.4(5) 3 . . 2 ?
C14 C13 C14B C13 -15.3(8) 3 . . 2 ?
N3 C13 C14B C13 83.3(4) . . . 2 ?
C14A C13 C14B C13 -158.7(4) . . . 2 ?
C14 C13 C14B C13 -35.4(5) . . . 2 ?
N3 C13 C14B C13 40.6(4) 3 . . 2 ?
N3 C13 C14B C13 57.2(4) 2 . . 2 ?
C14B C13 C14B C13 -30.3(5) 2 . . 2 ?
C13 C13 C14B C19B -43.9(3) 3 . . . ?
C13 C13 C14B C19B -24.9(4) 2 . . . ?
C14 C13 C14B C19B 166.2(4) 2 . . . ?
C14B C13 C14B C19B -179.3(3) 3 . . . ?
C14 C13 C14B C19B -40.2(7) 3 . . . ?
N3 C13 C14B C19B 58.4(2) . . . . ?
C14A C13 C14B C19B 176.31(13) . . . . ?
C14 C13 C14B C19B -60.4(3) . . . . ?
N3 C13 C14B C19B 15.7(3) 3 . . . ?
N3 C13 C14B C19B 32.2(2) 2 . . . ?
C14B C13 C14B C19B -55.2(2) 2 . . . ?
C13 C13 C14B C15B 127.8(2) 3 . . . ?
C13 C13 C14B C15B 146.7(4) 2 . . . ?
C14 C13 C14B C15B -22.2(5) 2 . . . ?
C14B C13 C14B C15B -7.7(4) 3 . . . ?
C14 C13 C14B C15B 131.4(7) 3 . . . ?
N3 C13 C14B C15B -130.0(2) . . . . ?
C14A C13 C14B C15B -12.0(3) . . . . ?
C14 C13 C14B C15B 111.27(14) . . . . ?
N3 C13 C14B C15B -172.7(2) 3 . . . ?
N3 C13 C14B C15B -156.13(18) 2 . . . ?
C14B C13 C14B C15B 116.39(9) 2 . . . ?
C13 C13 C14B C13 18.9(3) 2 . . 3 ?
C14 C13 C14B C13 -150.0(5) 2 . . 3 ?
C14B C13 C14B C13 -135.5(5) 3 . . 3 ?
C14 C13 C14B C13 3.7(9) 3 . . 3 ?
N3 C13 C14B C13 102.2(2) . . . 3 ?
C14A C13 C14B C13 -139.8(4) . . . 3 ?
C14 C13 C14B C13 -16.5(3) . . . 3 ?
N3 C13 C14B C13 59.6(2) 3 . . 3 ?
N3 C13 C14B C13 76.1(2) 2 . . 3 ?
C14B C13 C14B C13 -11.4(3) 2 . . 3 ?
C13 C14B C15B C16B -152.8(4) 2 . . . ?
C19B C14B C15B C16B 0.0 . . . . ?
C13 C14B C15B C16B -171.66(14) . . . . ?
C13 C14B C15B C16B -148.3(2) 3 . . . ?
C14B C15B C16B C17B 0.0 . . . . ?
C15B C16B C17B C18B 0.0 . . . . ?
C16B C17B C18B C19B 0.0 . . . . ?
C17B C18B C19B C14B 0.0 . . . . ?
C17B C18B C19B C13 22.8(4) . . . 2 ?
C13 C14B C19B C18B 161.8(3) 2 . . . ?
C15B C14B C19B C18B 0.0 . . . . ?
C13 C14B C19B C18B 171.57(16) . . . . ?
C13 C14B C19B C18B 155.87(14) 3 . . . ?
C15B C14B C19B C13 -161.8(3) . . . 2 ?
C13 C14B C19B C13 9.8(2) . . . 2 ?
C13 C14B C19B C13 -5.9(2) 3 . . 2 ?
C3 N2 B1 N2 -113.4(2) . . . 2 ?
N1 N2 B1 N2 63.58(18) . . . 2 ?
C3 N2 B1 N2 125.6(2) . . . 3 ?
N1 N2 B1 N2 -57.42(19) . . . 3 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.035
####################################################################### 
# 
# 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
_database_code_depnum_ccdc_archive 'CCDC 1443214'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;

# start Validation Reply Form ============================================

_vrf_PLAT340_6                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01058 Ang.
RESPONSE: This is a compound that contains only poor difraction atoms. 
This might be also caused by The low quality of the used crystal.
However it was without doubt the best crystal selected after a rigorous
analysis of the crystals obtained.   
;


# end Validation Reply Form ==============================================


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H48 B Li N6 O'
_chemical_formula_sum            'C40 H48 B Li N6 O'
_chemical_formula_weight         646.59

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 0.0000 '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'
B B 0.0013 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Trigonal
_symmetry_space_group_name_H-M   'R 3 c'
_symmetry_space_group_name_Hall  'R 3 -2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+5/6'
'-x+y+2/3, y+1/3, z+5/6'
'x+2/3, x-y+1/3, z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+7/6'
'-x+y+1/3, y+2/3, z+7/6'
'x+1/3, x-y+2/3, z+7/6'

_cell_length_a                   11.90130(10)
_cell_length_b                   11.90130(10)
_cell_length_c                   45.2468(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     5550.18(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    8303
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      30.27

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2076
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;


_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            37671
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0067
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         25.23
_reflns_number_total             1124
_reflns_number_gt                1105
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1042P)²+4.1551P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1124
_refine_ls_number_parameters     158
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1864
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   1.393
_refine_ls_restrained_S_all      1.818
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Li1 Li 0.0000 0.0000 0.3328(2) 0.0150(18) Uani 1 3 d SU . .
N1 N 0.1253(4) 0.1597(4) 0.35818(9) 0.0372(10) Uani 1 1 d . . .
N2 N 0.1105(4) 0.1319(4) 0.38772(8) 0.0358(10) Uani 1 1 d . . .
C1 C 0.2290(5) 0.2783(5) 0.35548(13) 0.0395(11) Uani 1 1 d . . .
C2 C 0.2822(6) 0.3275(6) 0.38328(13) 0.0484(14) Uani 1 1 d . . .
H2 H 0.3562 0.4091 0.3876 0.058 Uiso 1 1 calc R . .
C3 C 0.2039(6) 0.2322(6) 0.40286(12) 0.0429(12) Uani 1 1 d . . .
H3 H 0.2141 0.2365 0.4237 0.051 Uiso 1 1 calc R . .
C4 C 0.2673(5) 0.3363(5) 0.32535(12) 0.0400(12) Uani 1 1 d . . .
C5 C 0.2096(6) 0.4027(6) 0.31270(15) 0.0509(14) Uani 1 1 d . . .
C6 C 0.2365(7) 0.4439(7) 0.28379(13) 0.0530(14) Uani 1 1 d . . .
H6 H 0.1952 0.4869 0.2753 0.064 Uiso 1 1 calc R . .
C7 C 0.3230(6) 0.4243(6) 0.26660(14) 0.0496(14) Uani 1 1 d . . .
C8 C 0.3862(7) 0.3671(6) 0.28003(15) 0.0557(16) Uani 1 1 d . . .
H8 H 0.4487 0.3573 0.2690 0.067 Uiso 1 1 calc R . .
C9 C 0.3611(7) 0.3231(6) 0.30931(15) 0.0521(15) Uani 1 1 d . . .
C10 C 0.1179(9) 0.4301(10) 0.3308(2) 0.076(2) Uani 1 1 d . . .
H10A H 0.1669 0.4925 0.3465 0.113 Uiso 1 1 calc R . .
H10B H 0.0504 0.3492 0.3397 0.113 Uiso 1 1 calc R . .
H10C H 0.0776 0.4662 0.3180 0.113 Uiso 1 1 calc R . .
C11 C 0.3466(8) 0.4662(8) 0.23465(15) 0.0626(19) Uani 1 1 d . . .
H11A H 0.4320 0.5444 0.2327 0.094 Uiso 1 1 calc R . .
H11B H 0.2793 0.4849 0.2279 0.094 Uiso 1 1 calc R . .
H11C H 0.3439 0.3966 0.2225 0.094 Uiso 1 1 calc R . .
C12 C 0.4325(12) 0.2616(12) 0.3229(2) 0.092(3) Uani 1 1 d . . .
H12A H 0.3706 0.1714 0.3280 0.139 Uiso 1 1 calc R . .
H12B H 0.4776 0.3095 0.3407 0.139 Uiso 1 1 calc R . .
H12C H 0.4959 0.2640 0.3087 0.139 Uiso 1 1 calc R . .
B1 B 0.0000 0.0000 0.3991(2) 0.0356(19) Uani 1 3 d S . .
H1 H 0.0000 0.0000 0.4212 0.043 Uiso 1 3 calc SR . .
O1 O 0.0000 0.0000 0.29191(18) 0.084(2) Uani 1 3 d SDU . .
C13 C 0.1046(10) -0.0051(19) 0.2753(2) 0.095(3) Uani 0.6666 1 d PDU . .
H13A H 0.1287 -0.0667 0.2838 0.115 Uiso 0.6666 1 calc PR . .
H13B H 0.1826 0.0814 0.2726 0.115 Uiso 0.6666 1 calc PR . .
C14 C 0.0225(16) -0.0568(13) 0.2469(2) 0.103(4) Uani 0.6666 1 d PDU . .
H14A H 0.0615 -0.0827 0.2308 0.123 Uiso 0.6666 1 calc PR . .
H14B H -0.0706 -0.1202 0.2499 0.123 Uiso 0.6666 1 calc PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Li1 O1 1.850(13) . ?
Li1 N1 2.079(7) . ?
Li1 N1 2.079(7) 3 ?
Li1 N1 2.079(7) 2 ?
N1 C1 1.337(7) . ?
N1 N2 1.367(5) . ?
N2 C3 1.342(7) . ?
N2 B1 1.547(5) . ?
C1 C2 1.398(8) . ?
C1 C4 1.493(8) . ?
C2 C3 1.372(9) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.402(8) . ?
C4 C9 1.406(8) . ?
C5 C6 1.377(9) . ?
C5 C10 1.525(9) . ?
C6 C7 1.400(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(10) . ?
C7 C11 1.510(9) . ?
C8 C9 1.401(9) . ?
C8 H8 0.9500 . ?
C9 C12 1.501(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
B1 N2 1.547(5) 3 ?
B1 N2 1.547(5) 2 ?
B1 H1 1.0000 . ?
O1 C13 1.482(6) 3 ?
O1 C13 1.482(6) 2 ?
O1 C13 1.482(6) . ?
C13 C14 1.543(11) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C14 1.459(9) 2 ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

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 Li1 N1 123.5(3) . . ?
O1 Li1 N1 123.5(3) . 3 ?
N1 Li1 N1 92.4(4) . 3 ?
O1 Li1 N1 123.5(3) . 2 ?
N1 Li1 N1 92.4(4) . 2 ?
N1 Li1 N1 92.4(4) 3 2 ?
C1 N1 N2 106.5(4) . . ?
C1 N1 Li1 140.9(4) . . ?
N2 N1 Li1 111.9(4) . . ?
C3 N2 N1 109.6(4) . . ?
C3 N2 B1 129.7(5) . . ?
N1 N2 B1 120.7(4) . . ?
N1 C1 C2 110.2(5) . . ?
N1 C1 C4 118.6(5) . . ?
C2 C1 C4 131.1(5) . . ?
C3 C2 C1 104.8(5) . . ?
C3 C2 H2 127.6 . . ?
C1 C2 H2 127.6 . . ?
N2 C3 C2 108.9(5) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C5 C4 C9 119.5(5) . . ?
C5 C4 C1 120.8(5) . . ?
C9 C4 C1 119.7(5) . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 C10 119.9(6) . . ?
C4 C5 C10 120.3(6) . . ?
C5 C6 C7 121.9(6) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C6 117.7(6) . . ?
C8 C7 C11 121.8(6) . . ?
C6 C7 C11 120.5(6) . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C4 118.6(6) . . ?
C8 C9 C12 120.2(6) . . ?
C4 C9 C12 121.2(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 B1 N2 109.5(4) 3 2 ?
N2 B1 N2 109.5(4) 3 . ?
N2 B1 N2 109.5(4) 2 . ?
N2 B1 H1 109.4 3 . ?
N2 B1 H1 109.4 2 . ?
N2 B1 H1 109.4 . . ?
C13 O1 C13 96.4(5) 3 2 ?
C13 O1 C13 96.4(5) 3 . ?
C13 O1 C13 96.4(5) 2 . ?
C13 O1 Li1 120.6(4) 3 . ?
C13 O1 Li1 120.6(4) 2 . ?
C13 O1 Li1 120.6(4) . . ?
O1 C13 C14 93.6(6) . . ?
O1 C13 H13A 113.0 . . ?
C14 C13 H13A 113.0 . . ?
O1 C13 H13B 113.0 . . ?
C14 C13 H13B 113.0 . . ?
H13A C13 H13B 110.4 . . ?
C14 C14 C13 77.7(11) 2 . ?
C14 C14 H14A 115.6 2 . ?
C13 C14 H14A 115.6 . . ?
C14 C14 H14B 115.6 2 . ?
C13 C14 H14B 115.6 . . ?
H14A C14 H14B 112.6 . . ?

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
O1 Li1 N1 C1 -8.2(7) . . . . ?
N1 Li1 N1 C1 125.5(7) 3 . . . ?
N1 Li1 N1 C1 -141.9(7) 2 . . . ?
O1 Li1 N1 N2 -176.4(3) . . . . ?
N1 Li1 N1 N2 -42.7(3) 3 . . . ?
N1 Li1 N1 N2 49.8(3) 2 . . . ?
C1 N1 N2 C3 0.0(6) . . . . ?
Li1 N1 N2 C3 172.3(4) . . . . ?
C1 N1 N2 B1 -179.0(4) . . . . ?
Li1 N1 N2 B1 -6.8(5) . . . . ?
N2 N1 C1 C2 0.3(6) . . . . ?
Li1 N1 C1 C2 -168.3(5) . . . . ?
N2 N1 C1 C4 -178.6(4) . . . . ?
Li1 N1 C1 C4 12.8(9) . . . . ?
N1 C1 C2 C3 -0.5(6) . . . . ?
C4 C1 C2 C3 178.2(6) . . . . ?
N1 N2 C3 C2 -0.3(6) . . . . ?
B1 N2 C3 C2 178.6(4) . . . . ?
C1 C2 C3 N2 0.5(7) . . . . ?
N1 C1 C4 C5 84.9(7) . . . . ?
C2 C1 C4 C5 -93.6(8) . . . . ?
N1 C1 C4 C9 -94.3(7) . . . . ?
C2 C1 C4 C9 87.1(8) . . . . ?
C9 C4 C5 C6 5.9(9) . . . . ?
C1 C4 C5 C6 -173.4(6) . . . . ?
C9 C4 C5 C10 -173.8(7) . . . . ?
C1 C4 C5 C10 7.0(9) . . . . ?
C4 C5 C6 C7 -1.6(10) . . . . ?
C10 C5 C6 C7 178.1(7) . . . . ?
C5 C6 C7 C8 -3.0(10) . . . . ?
C5 C6 C7 C11 177.7(6) . . . . ?
C6 C7 C8 C9 3.4(10) . . . . ?
C11 C7 C8 C9 -177.4(6) . . . . ?
C7 C8 C9 C4 0.8(10) . . . . ?
C7 C8 C9 C12 -180.0(9) . . . . ?
C5 C4 C9 C8 -5.5(9) . . . . ?
C1 C4 C9 C8 173.8(6) . . . . ?
C5 C4 C9 C12 175.3(8) . . . . ?
C1 C4 C9 C12 -5.4(11) . . . . ?
C3 N2 B1 N2 -114.2(7) . . . 3 ?
N1 N2 B1 N2 64.7(5) . . . 3 ?
C3 N2 B1 N2 125.6(7) . . . 2 ?
N1 N2 B1 N2 -55.5(6) . . . 2 ?
N1 Li1 O1 C13 -165.9(9) . . . 3 ?
N1 Li1 O1 C13 74.1(9) 3 . . 3 ?
N1 Li1 O1 C13 -45.9(9) 2 . . 3 ?
N1 Li1 O1 C13 -45.9(9) . . . 2 ?
N1 Li1 O1 C13 -165.9(9) 3 . . 2 ?
N1 Li1 O1 C13 74.1(9) 2 . . 2 ?
N1 Li1 O1 C13 74.1(9) . . . . ?
N1 Li1 O1 C13 -45.9(9) 3 . . . ?
N1 Li1 O1 C13 -165.9(9) 2 . . . ?
C13 O1 C13 C14 27.3(8) 3 . . . ?
C13 O1 C13 C14 -69.9(5) 2 . . . ?
Li1 O1 C13 C14 158.7(6) . . . . ?
O1 C13 C14 C14 74.7(12) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.23
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.570
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.056
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1443215'
_audit_update_record             
;
2015-12-18 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H53 B Cu N7, C H2 Cl2'
_chemical_formula_sum            'C50 H55 B Cl2 Cu N7'
_chemical_formula_weight         899.26

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'
B B 0.0013 0.0007 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   18.5242(10)
_cell_length_b                   14.3774(9)
_cell_length_c                   36.400(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.093(3)
_cell_angle_gamma                90.00
_cell_volume                     9620.3(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    7268
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      21.55

_exptl_crystal_description       plate
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3776
_exptl_absorpt_coefficient_mu    0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8884
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_process_details   
;
program SADABS, Bruker (2001).
;

_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_diffrn_detector_area_resol_mean 8.26
_diffrn_standards_decay_%        0
_diffrn_reflns_number            199250
_diffrn_reflns_av_R_equivalents  0.0947
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.13
_diffrn_reflns_theta_max         25.25
_reflns_number_total             17359
_reflns_number_gt                12593
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           fullcycle
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1100P)²+58.8398P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17359
_refine_ls_number_parameters     1117
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.13
_refine_ls_R_factor_gt           0.10
_refine_ls_wR_factor_ref         0.25
_refine_ls_wR_factor_gt          0.27
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.17586(4) 1.01940(6) 0.10289(2) 0.0373(2) Uani 1 1 d . . .
N1 N 0.0710(3) 0.9702(4) 0.11280(15) 0.0330(12) Uani 1 1 d . . .
N2 N 0.0177(3) 1.0338(4) 0.10166(15) 0.0314(12) Uani 1 1 d . . .
N3 N 0.1526(3) 1.1519(4) 0.12595(15) 0.0357(12) Uani 1 1 d . . .
N4 N 0.0844(3) 1.1846(4) 0.11204(15) 0.0340(12) Uani 1 1 d . . .
N5 N 0.1385(3) 1.0645(4) 0.05101(14) 0.0334(12) Uani 1 1 d . . .
N6 N 0.0719(3) 1.1090(4) 0.04900(15) 0.0341(12) Uani 1 1 d . . .
N7 N 0.2719(3) 0.9724(4) 0.12791(16) 0.0422(14) Uani 1 1 d . . .
H7A H 0.3038 0.9706 0.1105 0.051 Uiso 1 1 calc R . .
H7B H 0.2895 1.0156 0.1454 0.051 Uiso 1 1 calc R . .
C1 C 0.0386(3) 0.8971(4) 0.12549(18) 0.0333(14) Uani 1 1 d . . .
C2 C -0.0368(3) 0.9113(5) 0.1234(2) 0.0422(16) Uani 1 1 d . . .
H2 H -0.0722 0.8700 0.1309 0.051 Uiso 1 1 calc R . .
C3 C -0.0477(3) 0.9974(5) 0.10830(19) 0.0384(15) Uani 1 1 d . . .
H3 H -0.0934 1.0275 0.1031 0.046 Uiso 1 1 calc R . .
C4 C 0.0789(3) 0.8112(4) 0.13817(18) 0.0329(14) Uani 1 1 d . . .
C5 C 0.0920(3) 0.7893(5) 0.1755(2) 0.0395(16) Uani 1 1 d . . .
C6 C 0.1282(4) 0.7072(5) 0.1861(2) 0.0463(18) Uani 1 1 d . . .
H6 H 0.1371 0.6920 0.2116 0.056 Uiso 1 1 calc R . .
C7 C 0.1518(4) 0.6467(5) 0.1604(2) 0.0484(19) Uani 1 1 d . . .
C8 C 0.1368(3) 0.6698(5) 0.1232(2) 0.0451(18) Uani 1 1 d . . .
H8 H 0.1518 0.6287 0.1051 0.054 Uiso 1 1 calc R . .
C9 C 0.1011(3) 0.7498(5) 0.1118(2) 0.0409(16) Uani 1 1 d . . .
C10 C 0.0686(5) 0.8527(6) 0.2046(2) 0.059(2) Uani 1 1 d . . .
H10A H 0.0888 0.8303 0.2292 0.089 Uiso 1 1 calc R . .
H10B H 0.0154 0.8535 0.2028 0.089 Uiso 1 1 calc R . .
H10C H 0.0865 0.9158 0.2009 0.089 Uiso 1 1 calc R . .
C11 C 0.1911(5) 0.5580(6) 0.1729(3) 0.067(2) Uani 1 1 d . . .
H11A H 0.2412 0.5725 0.1831 0.101 Uiso 1 1 calc R . .
H11B H 0.1913 0.5159 0.1517 0.101 Uiso 1 1 calc R . .
H11C H 0.1661 0.5280 0.1920 0.101 Uiso 1 1 calc R . .
C12 C 0.0832(5) 0.7702(7) 0.0708(2) 0.059(2) Uani 1 1 d . . .
H12A H 0.1036 0.7212 0.0564 0.089 Uiso 1 1 calc R . .
H12B H 0.1042 0.8303 0.0651 0.089 Uiso 1 1 calc R . .
H12C H 0.0303 0.7723 0.0643 0.089 Uiso 1 1 calc R . .
C13 C 0.1822(3) 1.2177(5) 0.14896(18) 0.0348(14) Uani 1 1 d . . .
C14 C 0.1347(4) 1.2922(5) 0.1503(2) 0.0473(18) Uani 1 1 d . . .
H14 H 0.1427 1.3475 0.1645 0.057 Uiso 1 1 calc R . .
C15 C 0.0739(4) 1.2689(5) 0.1268(2) 0.0414(16) Uani 1 1 d . . .
H15 H 0.0314 1.3059 0.1216 0.050 Uiso 1 1 calc R . .
C16 C 0.2565(3) 1.2015(5) 0.16888(18) 0.0350(14) Uani 1 1 d . . .
C17 C 0.3165(4) 1.2501(5) 0.15876(19) 0.0392(15) Uani 1 1 d . . .
C18 C 0.3854(4) 1.2319(5) 0.1772(2) 0.0458(18) Uani 1 1 d . . .
H18 H 0.4261 1.2647 0.1702 0.055 Uiso 1 1 calc R . .
C19 C 0.3960(4) 1.1665(5) 0.2058(2) 0.0461(18) Uani 1 1 d . . .
C20 C 0.3371(4) 1.1199(5) 0.2154(2) 0.0421(16) Uani 1 1 d . . .
H20 H 0.3439 1.0747 0.2346 0.051 Uiso 1 1 calc R . .
C21 C 0.2663(3) 1.1370(5) 0.19760(18) 0.0371(15) Uani 1 1 d . . .
C22 C 0.3063(4) 1.3207(6) 0.1276(2) 0.058(2) Uani 1 1 d . . .
H22A H 0.2811 1.2914 0.1053 0.086 Uiso 1 1 calc R . .
H22B H 0.3540 1.3434 0.1225 0.086 Uiso 1 1 calc R . .
H22C H 0.2773 1.3731 0.1349 0.086 Uiso 1 1 calc R . .
C23 C 0.4721(4) 1.1485(6) 0.2251(3) 0.063(2) Uani 1 1 d . . .
H23A H 0.4690 1.1208 0.2495 0.095 Uiso 1 1 calc R . .
H23B H 0.4989 1.2073 0.2282 0.095 Uiso 1 1 calc R . .
H23C H 0.4976 1.1057 0.2102 0.095 Uiso 1 1 calc R . .
C24 C 0.2029(4) 1.0843(5) 0.2098(2) 0.0464(18) Uani 1 1 d . . .
H24A H 0.1652 1.1283 0.2151 0.070 Uiso 1 1 calc R . .
H24B H 0.2194 1.0483 0.2321 0.070 Uiso 1 1 calc R . .
H24C H 0.1829 1.0420 0.1900 0.070 Uiso 1 1 calc R . .
C25 C 0.1550(3) 1.0601(5) 0.01645(17) 0.0347(15) Uani 1 1 d . . .
C26 C 0.0997(4) 1.1012(6) -0.0084(2) 0.0487(19) Uani 1 1 d . . .
H26 H 0.0977 1.1069 -0.0345 0.058 Uiso 1 1 calc R . .
C27 C 0.0493(3) 1.1313(5) 0.0137(2) 0.0433(17) Uani 1 1 d . . .
H27 H 0.0053 1.1628 0.0053 0.052 Uiso 1 1 calc R . .
C28 C 0.2250(3) 1.0177(5) 0.00848(18) 0.0371(15) Uani 1 1 d . . .
C29 C 0.2255(3) 0.9301(5) -0.00758(17) 0.0389(16) Uani 1 1 d . . .
C30 C 0.2914(4) 0.8930(6) -0.01499(18) 0.0437(17) Uani 1 1 d . . .
H30 H 0.2917 0.8326 -0.0255 0.052 Uiso 1 1 calc R . .
C31 C 0.3564(4) 0.9404(6) -0.0076(2) 0.0461(17) Uani 1 1 d . . .
C32 C 0.3542(4) 1.0272(6) 0.0084(2) 0.0498(19) Uani 1 1 d . . .
H32 H 0.3984 1.0609 0.0135 0.060 Uiso 1 1 calc R . .
C33 C 0.2912(3) 1.0675(5) 0.0173(2) 0.0409(16) Uani 1 1 d . . .
C34 C 0.1571(4) 0.8741(7) -0.0168(2) 0.059(2) Uani 1 1 d . . .
H34A H 0.1483 0.8368 0.0048 0.089 Uiso 1 1 calc R . .
H34B H 0.1625 0.8328 -0.0377 0.089 Uiso 1 1 calc R . .
H34C H 0.1159 0.9162 -0.0234 0.089 Uiso 1 1 calc R . .
C35 C 0.4271(4) 0.8976(7) -0.0165(3) 0.067(2) Uani 1 1 d . . .
H35A H 0.4198 0.8311 -0.0216 0.100 Uiso 1 1 calc R . .
H35B H 0.4648 0.9059 0.0046 0.100 Uiso 1 1 calc R . .
H35C H 0.4424 0.9283 -0.0383 0.100 Uiso 1 1 calc R . .
C36 C 0.2918(4) 1.1615(6) 0.0348(3) 0.060(2) Uani 1 1 d . . .
H36A H 0.2799 1.1555 0.0602 0.090 Uiso 1 1 calc R . .
H36B H 0.2556 1.2013 0.0205 0.090 Uiso 1 1 calc R . .
H36C H 0.3402 1.1893 0.0352 0.090 Uiso 1 1 calc R . .
C37 C 0.2736(3) 0.8796(5) 0.14640(19) 0.0405(16) Uani 1 1 d . . .
H37 H 0.2230 0.8672 0.1520 0.049 Uiso 1 1 calc R . .
C38 C 0.3215(4) 0.8770(5) 0.18291(19) 0.0419(16) Uani 1 1 d . . .
C39 C 0.3945(4) 0.9062(5) 0.1867(2) 0.0459(17) Uani 1 1 d . . .
H39 H 0.4146 0.9294 0.1657 0.055 Uiso 1 1 calc R . .
C40 C 0.4374(4) 0.9019(6) 0.2203(2) 0.053(2) Uani 1 1 d . . .
H40 H 0.4865 0.9225 0.2224 0.064 Uiso 1 1 calc R . .
C41 C 0.4093(5) 0.8675(6) 0.2510(2) 0.058(2) Uani 1 1 d . . .
H41 H 0.4391 0.8637 0.2742 0.069 Uiso 1 1 calc R . .
C42 C 0.3377(5) 0.8386(6) 0.2479(2) 0.057(2) Uani 1 1 d . . .
H42 H 0.3180 0.8151 0.2690 0.068 Uiso 1 1 calc R . .
C43 C 0.2948(4) 0.8437(6) 0.2144(2) 0.0506(19) Uani 1 1 d . . .
H43 H 0.2455 0.8239 0.2127 0.061 Uiso 1 1 calc R . .
C44 C 0.2914(3) 0.8028(5) 0.1195(2) 0.0427(16) Uani 1 1 d . . .
C45 C 0.2763(4) 0.8133(6) 0.0817(2) 0.054(2) Uani 1 1 d . . .
H45 H 0.2595 0.8713 0.0715 0.065 Uiso 1 1 calc R . .
C46 C 0.2858(5) 0.7380(6) 0.0586(2) 0.053(2) Uani 1 1 d . . .
H46 H 0.2748 0.7452 0.0325 0.064 Uiso 1 1 calc R . .
C47 C 0.3109(4) 0.6533(6) 0.0728(2) 0.056(2) Uani 1 1 d . . .
H47 H 0.3169 0.6026 0.0567 0.067 Uiso 1 1 calc R . .
C48 C 0.3267(4) 0.6435(6) 0.1100(2) 0.0502(19) Uani 1 1 d . . .
H48 H 0.3442 0.5856 0.1201 0.060 Uiso 1 1 calc R . .
C49 C 0.3173(4) 0.7183(5) 0.1335(2) 0.0456(17) Uani 1 1 d . . .
H49 H 0.3288 0.7108 0.1595 0.055 Uiso 1 1 calc R . .
B1 B 0.0346(4) 1.1268(5) 0.0841(2) 0.0347(16) Uani 1 1 d . . .
H1 H -0.0119 1.1614 0.0770 0.042 Uiso 1 1 calc R . .
Cu2 Cu 0.74629(4) 0.48981(5) 0.15261(2) 0.0355(2) Uani 1 1 d . . .
N8 N 0.7559(3) 0.3630(4) 0.12766(16) 0.0398(13) Uani 1 1 d . . .
N9 N 0.8228(3) 0.3224(4) 0.13710(16) 0.0367(13) Uani 1 1 d . . .
N10 N 0.8482(3) 0.5325(4) 0.14331(17) 0.0377(13) Uani 1 1 d . . .
N11 N 0.9007(3) 0.4655(4) 0.15110(19) 0.0474(15) Uani 1 1 d . . .
N12 N 0.7923(3) 0.4298(4) 0.20572(16) 0.0354(12) Uani 1 1 d . . .
N13 N 0.8522(3) 0.3762(4) 0.20239(16) 0.0377(13) Uani 1 1 d . . .
N14 N 0.6599(3) 0.5666(4) 0.16055(16) 0.0372(13) Uani 1 1 d . . .
H14A H 0.6521 0.5588 0.1848 0.045 Uiso 1 1 calc R . .
H14B H 0.6724 0.6279 0.1579 0.045 Uiso 1 1 calc R . .
C50 C 0.7175(4) 0.2995(4) 0.10657(18) 0.0374(15) Uani 1 1 d . . .
C51 C 0.7577(5) 0.2196(5) 0.1023(2) 0.051(2) Uani 1 1 d . . .
H51 H 0.7423 0.1652 0.0888 0.062 Uiso 1 1 calc R . .
C52 C 0.8245(4) 0.2366(4) 0.12205(19) 0.0431(17) Uani 1 1 d . . .
H52 H 0.8648 0.1953 0.1246 0.052 Uiso 1 1 calc R . .
C53 C 0.6411(4) 0.3236(4) 0.09018(18) 0.0370(15) Uani 1 1 d . . .
C54 C 0.6298(4) 0.3904(5) 0.06231(19) 0.0436(17) Uani 1 1 d . . .
C55 C 0.5581(4) 0.4148(5) 0.04868(19) 0.0480(18) Uani 1 1 d . . .
H55 H 0.5500 0.4623 0.0305 0.058 Uiso 1 1 calc R . .
C56 C 0.4992(4) 0.3716(5) 0.06093(19) 0.0451(17) Uani 1 1 d . . .
C57 C 0.5115(4) 0.3016(5) 0.0872(2) 0.0449(17) Uani 1 1 d . . .
H57 H 0.4710 0.2703 0.0951 0.054 Uiso 1 1 calc R . .
C58 C 0.5815(4) 0.2758(4) 0.10221(19) 0.0402(16) Uani 1 1 d . . .
C59 C 0.6924(5) 0.4376(6) 0.0473(2) 0.057(2) Uani 1 1 d . . .
H59A H 0.6737 0.4790 0.0269 0.086 Uiso 1 1 calc R . .
H59B H 0.7241 0.3906 0.0381 0.086 Uiso 1 1 calc R . .
H59C H 0.7202 0.4740 0.0669 0.086 Uiso 1 1 calc R . .
C60 C 0.4216(5) 0.4017(6) 0.0470(2) 0.062(2) Uani 1 1 d . . .
H60A H 0.3898 0.3469 0.0445 0.092 Uiso 1 1 calc R . .
H60B H 0.4208 0.4322 0.0229 0.092 Uiso 1 1 calc R . .
H60C H 0.4043 0.4452 0.0647 0.092 Uiso 1 1 calc R . .
C61 C 0.5923(5) 0.1992(6) 0.1307(2) 0.059(2) Uani 1 1 d . . .
H61A H 0.6169 0.1465 0.1205 0.088 Uiso 1 1 calc R . .
H61B H 0.5449 0.1791 0.1371 0.088 Uiso 1 1 calc R . .
H61C H 0.6221 0.2224 0.1529 0.088 Uiso 1 1 calc R . .
C62 C 0.8807(4) 0.6097(4) 0.1356(2) 0.0394(16) Uani 1 1 d . . .
C63 C 0.9571(4) 0.5954(5) 0.1394(3) 0.064(3) Uani 1 1 d . . .
H63 H 0.9940 0.6394 0.1360 0.076 Uiso 1 1 calc R . .
C64 C 0.9651(4) 0.5046(5) 0.1489(3) 0.058(2) Uani 1 1 d . . .
H64 H 1.0105 0.4732 0.1534 0.069 Uiso 1 1 calc R . .
C65 C 0.8407(3) 0.6980(4) 0.12773(19) 0.0334(14) Uani 1 1 d . . .
C66 C 0.8182(3) 0.7508(4) 0.15674(19) 0.0356(15) Uani 1 1 d . . .
C67 C 0.7833(4) 0.8350(5) 0.1490(2) 0.0421(16) Uani 1 1 d . . .
H67 H 0.7684 0.8706 0.1688 0.051 Uiso 1 1 calc R . .
C68 C 0.7698(4) 0.8684(5) 0.1132(2) 0.0434(17) Uani 1 1 d . . .
C69 C 0.7920(4) 0.8156(5) 0.0848(2) 0.0444(17) Uani 1 1 d . . .
H69 H 0.7830 0.8384 0.0602 0.053 Uiso 1 1 calc R . .
C70 C 0.8267(4) 0.7306(5) 0.0911(2) 0.0433(17) Uani 1 1 d . . .
C71 C 0.8325(4) 0.7157(6) 0.1962(2) 0.054(2) Uani 1 1 d . . .
H71A H 0.8107 0.7585 0.2127 0.081 Uiso 1 1 calc R . .
H71B H 0.8851 0.7123 0.2037 0.081 Uiso 1 1 calc R . .
H71C H 0.8111 0.6538 0.1978 0.081 Uiso 1 1 calc R . .
C72 C 0.7349(5) 0.9621(5) 0.1059(3) 0.063(2) Uani 1 1 d . . .
H72A H 0.7560 0.9929 0.0857 0.094 Uiso 1 1 calc R . .
H72B H 0.7434 1.0003 0.1283 0.094 Uiso 1 1 calc R . .
H72C H 0.6824 0.9542 0.0990 0.094 Uiso 1 1 calc R . .
C73 C 0.8496(6) 0.6752(7) 0.0595(2) 0.071(3) Uani 1 1 d . . .
H73A H 0.9028 0.6754 0.0610 0.107 Uiso 1 1 calc R . .
H73B H 0.8287 0.7031 0.0360 0.107 Uiso 1 1 calc R . .
H73C H 0.8323 0.6111 0.0608 0.107 Uiso 1 1 calc R . .
C74 C 0.7777(3) 0.4184(5) 0.24034(19) 0.0371(15) Uani 1 1 d . . .
C75 C 0.8270(4) 0.3588(6) 0.2597(2) 0.0506(19) Uani 1 1 d . . .
H75 H 0.8287 0.3400 0.2848 0.061 Uiso 1 1 calc R . .
C76 C 0.8731(4) 0.3326(5) 0.2349(2) 0.0456(18) Uani 1 1 d . . .
H76 H 0.9129 0.2908 0.2396 0.055 Uiso 1 1 calc R . .
C77 C 0.7146(3) 0.4673(5) 0.25362(17) 0.0342(14) Uani 1 1 d . . .
C78 C 0.6433(3) 0.4366(4) 0.24234(17) 0.0334(14) Uani 1 1 d . . .
C79 C 0.5856(4) 0.4801(5) 0.25676(19) 0.0407(16) Uani 1 1 d . . .
H79 H 0.5374 0.4587 0.2494 0.049 Uiso 1 1 calc R . .
C80 C 0.5962(4) 0.5531(5) 0.28132(19) 0.0419(16) Uani 1 1 d . . .
C81 C 0.6668(4) 0.5848(5) 0.29126(19) 0.0451(17) Uani 1 1 d . . .
H81 H 0.6746 0.6360 0.3078 0.054 Uiso 1 1 calc R . .
C82 C 0.7260(4) 0.5443(5) 0.27792(18) 0.0408(16) Uani 1 1 d . . .
C83 C 0.6289(4) 0.3567(4) 0.21554(19) 0.0377(15) Uani 1 1 d . . .
H83A H 0.5773 0.3395 0.2135 0.056 Uiso 1 1 calc R . .
H83B H 0.6588 0.3032 0.2245 0.056 Uiso 1 1 calc R . .
H83C H 0.6412 0.3754 0.1912 0.056 Uiso 1 1 calc R . .
C84 C 0.5332(4) 0.5971(6) 0.2975(2) 0.0528(19) Uani 1 1 d . . .
H84A H 0.4874 0.5773 0.2832 0.079 Uiso 1 1 calc R . .
H84B H 0.5373 0.6650 0.2964 0.079 Uiso 1 1 calc R . .
H84C H 0.5339 0.5775 0.3233 0.079 Uiso 1 1 calc R . .
C85 C 0.8019(4) 0.5818(6) 0.2893(2) 0.057(2) Uani 1 1 d . . .
H85A H 0.7987 0.6445 0.2995 0.085 Uiso 1 1 calc R . .
H85B H 0.8285 0.5841 0.2677 0.085 Uiso 1 1 calc R . .
H85C H 0.8276 0.5410 0.3082 0.085 Uiso 1 1 calc R . .
C86 C 0.5887(3) 0.5515(5) 0.13726(19) 0.0367(15) Uani 1 1 d . . .
H86 H 0.5887 0.4858 0.1282 0.044 Uiso 1 1 calc R . .
C87 C 0.5794(3) 0.6129(5) 0.10331(18) 0.0367(15) Uani 1 1 d . . .
C88 C 0.6376(4) 0.6569(6) 0.0895(2) 0.0485(19) Uani 1 1 d . . .
H88 H 0.6850 0.6527 0.1028 0.058 Uiso 1 1 calc R . .
C89 C 0.6271(4) 0.7061(6) 0.0570(2) 0.055(2) Uani 1 1 d . . .
H89 H 0.6676 0.7344 0.0479 0.067 Uiso 1 1 calc R . .
C90 C 0.5578(4) 0.7155(6) 0.0371(2) 0.0524(19) Uani 1 1 d . . .
H90 H 0.5509 0.7496 0.0146 0.063 Uiso 1 1 calc R . .
C91 C 0.5001(4) 0.6742(6) 0.0509(2) 0.0524(19) Uani 1 1 d . . .
H91 H 0.4526 0.6804 0.0379 0.063 Uiso 1 1 calc R . .
C92 C 0.5105(4) 0.6233(5) 0.0835(2) 0.0464(18) Uani 1 1 d . . .
H92 H 0.4698 0.5951 0.0926 0.056 Uiso 1 1 calc R . .
C93 C 0.5256(3) 0.5599(5) 0.16078(18) 0.0340(14) Uani 1 1 d . . .
C94 C 0.5157(4) 0.6421(5) 0.1800(2) 0.0408(16) Uani 1 1 d . . .
H94 H 0.5473 0.6934 0.1780 0.049 Uiso 1 1 calc R . .
C95 C 0.4593(4) 0.6488(6) 0.2021(2) 0.0508(19) Uani 1 1 d . . .
H95 H 0.4524 0.7046 0.2152 0.061 Uiso 1 1 calc R . .
C96 C 0.4139(4) 0.5741(6) 0.2047(2) 0.051(2) Uani 1 1 d . . .
H96 H 0.3754 0.5788 0.2196 0.062 Uiso 1 1 calc R . .
C97 C 0.4237(4) 0.4927(6) 0.1861(2) 0.054(2) Uani 1 1 d . . .
H97 H 0.3923 0.4412 0.1883 0.065 Uiso 1 1 calc R . .
C98 C 0.4797(4) 0.4862(5) 0.1641(2) 0.0419(16) Uani 1 1 d . . .
H98 H 0.4863 0.4301 0.1512 0.050 Uiso 1 1 calc R . .
B2 B 0.8820(4) 0.3693(6) 0.1649(2) 0.0423(19) Uani 1 1 d . . .
H2A H 0.9267 0.3297 0.1678 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.56758(14) 0.8989(3) 0.15060(8) 0.0966(9) Uani 1 1 d DU . .
Cl2 Cl 0.4623(2) 0.9513(3) 0.08932(10) 0.1206(12) Uani 1 1 d DU . .
C99A C 0.5104(6) 0.8632(5) 0.1127(2) 0.097(4) Uani 1 1 d D . .
H99A H 0.4757 0.8175 0.1208 0.116 Uiso 1 1 calc R . .
H99B H 0.5395 0.8311 0.0955 0.116 Uiso 1 1 calc R . .
Cl3 Cl 0.2225(3) 0.4099(5) 0.03484(18) 0.197(2) Uani 1 1 d DU . .
Cl4 Cl 0.1007(6) 0.4636(7) 0.0691(3) 0.302(4) Uani 1 1 d DU . .
C99B C 0.1413(8) 0.3740(10) 0.0481(7) 0.234(13) Uani 1 1 d D . .
H99C H 0.1498 0.3211 0.0655 0.281 Uiso 1 1 calc R . .
H99D H 0.1087 0.3525 0.0261 0.281 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N7 2.013(5) . ?
Cu1 N5 2.035(5) . ?
Cu1 N1 2.139(5) . ?
Cu1 N3 2.146(6) . ?
N1 C1 1.322(8) . ?
N1 N2 1.370(7) . ?
N2 C3 1.368(8) . ?
N2 B1 1.531(9) . ?
N3 C13 1.336(8) . ?
N3 N4 1.386(7) . ?
N4 C15 1.348(8) . ?
N4 B1 1.532(9) . ?
N5 C25 1.332(8) . ?
N5 N6 1.384(7) . ?
N6 C27 1.339(9) . ?
N6 B1 1.547(9) . ?
N7 C37 1.494(9) . ?
N7 H7A 0.9200 . ?
N7 H7B 0.9200 . ?
C1 C2 1.404(9) . ?
C1 C4 1.486(9) . ?
C2 C3 1.359(10) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.387(10) . ?
C4 C9 1.404(10) . ?
C5 C6 1.389(10) . ?
C5 C10 1.501(11) . ?
C6 C7 1.387(11) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(11) . ?
C7 C11 1.510(10) . ?
C8 C9 1.365(10) . ?
C8 H8 0.9500 . ?
C9 C12 1.517(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.392(10) . ?
C13 C16 1.491(9) . ?
C14 C15 1.370(10) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.393(10) . ?
C16 C17 1.400(9) . ?
C17 C18 1.392(10) . ?
C17 C22 1.516(10) . ?
C18 C19 1.398(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.362(10) . ?
C19 C23 1.518(10) . ?
C20 C21 1.412(10) . ?
C20 H20 0.9500 . ?
C21 C24 1.510(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.410(9) . ?
C25 C28 1.492(9) . ?
C26 C27 1.377(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C29 1.389(10) . ?
C28 C33 1.423(9) . ?
C29 C30 1.387(10) . ?
C29 C34 1.504(10) . ?
C30 C31 1.382(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(11) . ?
C31 C35 1.517(10) . ?
C32 C33 1.376(10) . ?
C32 H32 0.9500 . ?
C33 C36 1.494(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.505(9) . ?
C37 C44 1.538(10) . ?
C37 H37 1.0000 . ?
C38 C43 1.390(10) . ?
C38 C39 1.406(10) . ?
C39 C40 1.375(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(12) . ?
C40 H40 0.9500 . ?
C41 C42 1.383(12) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(11) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.377(10) . ?
C44 C49 1.380(10) . ?
C45 C46 1.396(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.380(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.356(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.399(11) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
B1 H1 1.0000 . ?
Cu2 N14 1.995(5) . ?
Cu2 N10 2.053(5) . ?
Cu2 N8 2.054(6) . ?
Cu2 N12 2.191(6) . ?
N8 C50 1.341(8) . ?
N8 N9 1.375(8) . ?
N9 C52 1.351(8) . ?
N9 B2 1.551(10) . ?
N10 C62 1.308(8) . ?
N10 N11 1.374(8) . ?
N11 C64 1.331(9) . ?
N11 B2 1.526(10) . ?
N12 C74 1.332(9) . ?
N12 N13 1.369(7) . ?
N13 C76 1.351(9) . ?
N13 B2 1.535(10) . ?
N14 C86 1.492(8) . ?
N14 H14A 0.9200 . ?
N14 H14B 0.9200 . ?
C50 C51 1.388(9) . ?
C50 C53 1.506(10) . ?
C51 C52 1.374(11) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C54 1.393(9) . ?
C53 C58 1.415(10) . ?
C54 C55 1.404(11) . ?
C54 C59 1.504(10) . ?
C55 C56 1.376(11) . ?
C55 H55 0.9500 . ?
C56 C57 1.387(10) . ?
C56 C60 1.526(11) . ?
C57 C58 1.395(10) . ?
C57 H57 0.9500 . ?
C58 C61 1.508(10) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.421(10) . ?
C62 C65 1.480(9) . ?
C63 C64 1.355(11) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.406(9) . ?
C65 C70 1.408(10) . ?
C66 C67 1.384(9) . ?
C66 C71 1.515(10) . ?
C67 C68 1.385(10) . ?
C67 H67 0.9500 . ?
C68 C69 1.383(10) . ?
C68 C72 1.503(10) . ?
C69 C70 1.387(10) . ?
C69 H69 0.9500 . ?
C70 C73 1.502(11) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 C75 1.381(10) . ?
C74 C77 1.495(9) . ?
C75 C76 1.372(11) . ?
C75 H75 0.9500 . ?
C76 H76 0.9500 . ?
C77 C78 1.405(9) . ?
C77 C82 1.416(9) . ?
C78 C79 1.396(9) . ?
C78 C83 1.510(9) . ?
C79 C80 1.377(10) . ?
C79 H79 0.9500 . ?
C80 C81 1.389(10) . ?
C80 C84 1.510(10) . ?
C81 C82 1.383(10) . ?
C81 H81 0.9500 . ?
C82 C85 1.515(10) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 C87 1.511(10) . ?
C86 C93 1.537(9) . ?
C86 H86 1.0000 . ?
C87 C92 1.394(9) . ?
C87 C88 1.395(9) . ?
C88 C89 1.371(11) . ?
C88 H88 0.9500 . ?
C89 C90 1.402(11) . ?
C89 H89 0.9500 . ?
C90 C91 1.370(11) . ?
C90 H90 0.9500 . ?
C91 C92 1.389(10) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.373(9) . ?
C93 C94 1.396(9) . ?
C94 C95 1.398(10) . ?
C94 H94 0.9500 . ?
C95 C96 1.374(11) . ?
C95 H95 0.9500 . ?
C96 C97 1.376(11) . ?
C96 H96 0.9500 . ?
C97 C98 1.390(10) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
B2 H2A 1.0000 . ?
Cl1 C99A 1.711(5) . ?
Cl2 C99A 1.713(5) . ?
C99A H99A 0.9900 . ?
C99A H99B 0.9900 . ?
Cl3 C99B 1.715(5) . ?
Cl4 C99B 1.718(5) . ?
C99B H99C 0.9900 . ?
C99B H99D 0.9900 . ?

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
N7 Cu1 N5 135.0(2) . . ?
N7 Cu1 N1 125.7(2) . . ?
N5 Cu1 N1 92.9(2) . . ?
N7 Cu1 N3 109.2(2) . . ?
N5 Cu1 N3 91.1(2) . . ?
N1 Cu1 N3 89.9(2) . . ?
C1 N1 N2 107.0(5) . . ?
C1 N1 Cu1 141.5(4) . . ?
N2 N1 Cu1 111.4(4) . . ?
C3 N2 N1 108.3(5) . . ?
C3 N2 B1 129.7(5) . . ?
N1 N2 B1 122.0(5) . . ?
C13 N3 N4 105.9(5) . . ?
C13 N3 Cu1 141.9(4) . . ?
N4 N3 Cu1 112.1(4) . . ?
C15 N4 N3 109.2(5) . . ?
C15 N4 B1 130.4(6) . . ?
N3 N4 B1 120.4(5) . . ?
C25 N5 N6 106.2(5) . . ?
C25 N5 Cu1 140.3(4) . . ?
N6 N5 Cu1 113.3(4) . . ?
C27 N6 N5 109.5(5) . . ?
C27 N6 B1 129.2(5) . . ?
N5 N6 B1 121.3(5) . . ?
C37 N7 Cu1 118.2(4) . . ?
C37 N7 H7A 107.8 . . ?
Cu1 N7 H7A 107.8 . . ?
C37 N7 H7B 107.8 . . ?
Cu1 N7 H7B 107.8 . . ?
H7A N7 H7B 107.1 . . ?
N1 C1 C2 110.9(6) . . ?
N1 C1 C4 122.5(5) . . ?
C2 C1 C4 126.5(6) . . ?
C3 C2 C1 104.6(6) . . ?
C3 C2 H2 127.7 . . ?
C1 C2 H2 127.7 . . ?
C2 C3 N2 109.2(6) . . ?
C2 C3 H3 125.4 . . ?
N2 C3 H3 125.4 . . ?
C5 C4 C9 119.8(6) . . ?
C5 C4 C1 120.9(6) . . ?
C9 C4 C1 119.3(6) . . ?
C4 C5 C6 119.0(7) . . ?
C4 C5 C10 121.5(6) . . ?
C6 C5 C10 119.5(7) . . ?
C7 C6 C5 121.9(7) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 117.8(7) . . ?
C6 C7 C11 120.4(8) . . ?
C8 C7 C11 121.8(8) . . ?
C9 C8 C7 121.9(7) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C8 C9 C4 119.7(7) . . ?
C8 C9 C12 120.0(7) . . ?
C4 C9 C12 120.3(6) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 110.8(6) . . ?
N3 C13 C16 118.5(6) . . ?
C14 C13 C16 130.7(6) . . ?
C15 C14 C13 105.3(6) . . ?
C15 C14 H14 127.4 . . ?
C13 C14 H14 127.4 . . ?
N4 C15 C14 108.8(6) . . ?
N4 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
C21 C16 C17 119.7(6) . . ?
C21 C16 C13 119.7(6) . . ?
C17 C16 C13 120.6(6) . . ?
C18 C17 C16 119.4(6) . . ?
C18 C17 C22 120.5(6) . . ?
C16 C17 C22 120.1(6) . . ?
C17 C18 C19 121.4(6) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C20 C19 C18 118.6(7) . . ?
C20 C19 C23 121.6(7) . . ?
C18 C19 C23 119.8(7) . . ?
C19 C20 C21 121.6(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C20 119.2(6) . . ?
C16 C21 C24 121.4(6) . . ?
C20 C21 C24 119.4(6) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 110.6(6) . . ?
N5 C25 C28 120.6(5) . . ?
C26 C25 C28 128.8(6) . . ?
C27 C26 C25 104.4(6) . . ?
C27 C26 H26 127.8 . . ?
C25 C26 H26 127.8 . . ?
N6 C27 C26 109.3(6) . . ?
N6 C27 H27 125.3 . . ?
C26 C27 H27 125.3 . . ?
C29 C28 C33 120.0(6) . . ?
C29 C28 C25 120.3(6) . . ?
C33 C28 C25 119.7(6) . . ?
C30 C29 C28 118.9(6) . . ?
C30 C29 C34 119.2(7) . . ?
C28 C29 C34 121.9(6) . . ?
C31 C30 C29 122.6(7) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C32 C31 C30 117.2(7) . . ?
C32 C31 C35 121.9(7) . . ?
C30 C31 C35 120.9(8) . . ?
C33 C32 C31 123.4(7) . . ?
C33 C32 H32 118.3 . . ?
C31 C32 H32 118.3 . . ?
C32 C33 C28 117.9(7) . . ?
C32 C33 C36 121.3(6) . . ?
C28 C33 C36 120.8(6) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N7 C37 C38 113.4(6) . . ?
N7 C37 C44 110.4(6) . . ?
C38 C37 C44 113.3(6) . . ?
N7 C37 H37 106.4 . . ?
C38 C37 H37 106.4 . . ?
C44 C37 H37 106.4 . . ?
C43 C38 C39 117.3(7) . . ?
C43 C38 C37 120.4(7) . . ?
C39 C38 C37 122.4(7) . . ?
C40 C39 C38 121.2(7) . . ?
C40 C39 H39 119.4 . . ?
C38 C39 H39 119.4 . . ?
C39 C40 C41 120.1(8) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 119.7(8) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C43 C42 C41 120.1(8) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C43 C38 121.7(7) . . ?
C42 C43 H43 119.2 . . ?
C38 C43 H43 119.2 . . ?
C45 C44 C49 118.9(7) . . ?
C45 C44 C37 121.6(7) . . ?
C49 C44 C37 119.2(6) . . ?
C44 C45 C46 119.5(8) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 121.3(8) . . ?
C47 C46 H46 119.4 . . ?
C45 C46 H46 119.4 . . ?
C48 C47 C46 119.2(8) . . ?
C48 C47 H47 120.4 . . ?
C46 C47 H47 120.4 . . ?
C47 C48 C49 120.1(7) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C44 C49 C48 121.0(7) . . ?
C44 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
N2 B1 N4 109.5(5) . . ?
N2 B1 N6 109.6(5) . . ?
N4 B1 N6 110.1(5) . . ?
N2 B1 H1 109.2 . . ?
N4 B1 H1 109.2 . . ?
N6 B1 H1 109.2 . . ?
N14 Cu2 N10 129.0(2) . . ?
N14 Cu2 N8 132.1(2) . . ?
N10 Cu2 N8 93.5(2) . . ?
N14 Cu2 N12 108.8(2) . . ?
N10 Cu2 N12 89.9(2) . . ?
N8 Cu2 N12 89.7(2) . . ?
C50 N8 N9 104.6(5) . . ?
C50 N8 Cu2 142.1(5) . . ?
N9 N8 Cu2 113.1(4) . . ?
C52 N9 N8 110.6(6) . . ?
C52 N9 B2 127.7(6) . . ?
N8 N9 B2 121.4(5) . . ?
C62 N10 N11 107.9(5) . . ?
C62 N10 Cu2 138.2(4) . . ?
N11 N10 Cu2 113.5(4) . . ?
C64 N11 N10 107.9(6) . . ?
C64 N11 B2 130.2(6) . . ?
N10 N11 B2 121.3(5) . . ?
C74 N12 N13 106.0(5) . . ?
C74 N12 Cu2 141.4(4) . . ?
N13 N12 Cu2 112.0(4) . . ?
C76 N13 N12 109.4(6) . . ?
C76 N13 B2 130.6(6) . . ?
N12 N13 B2 119.9(5) . . ?
C86 N14 Cu2 120.4(4) . . ?
C86 N14 H14A 107.2 . . ?
Cu2 N14 H14A 107.2 . . ?
C86 N14 H14B 107.2 . . ?
Cu2 N14 H14B 107.2 . . ?
H14A N14 H14B 106.9 . . ?
N8 C50 C51 111.9(7) . . ?
N8 C50 C53 118.5(6) . . ?
C51 C50 C53 129.6(6) . . ?
C52 C51 C50 104.8(6) . . ?
C52 C51 H51 127.6 . . ?
C50 C51 H51 127.6 . . ?
N9 C52 C51 108.0(6) . . ?
N9 C52 H52 126.0 . . ?
C51 C52 H52 126.0 . . ?
C54 C53 C58 120.5(7) . . ?
C54 C53 C50 119.8(6) . . ?
C58 C53 C50 119.7(6) . . ?
C53 C54 C55 118.7(7) . . ?
C53 C54 C59 121.5(7) . . ?
C55 C54 C59 119.8(7) . . ?
C56 C55 C54 121.8(7) . . ?
C56 C55 H55 119.1 . . ?
C54 C55 H55 119.1 . . ?
C55 C56 C57 118.7(7) . . ?
C55 C56 C60 121.1(7) . . ?
C57 C56 C60 120.1(7) . . ?
C56 C57 C58 122.0(7) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 H57 119.0 . . ?
C57 C58 C53 118.2(6) . . ?
C57 C58 C61 120.1(7) . . ?
C53 C58 C61 121.7(7) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N10 C62 C63 109.6(6) . . ?
N10 C62 C65 122.5(6) . . ?
C63 C62 C65 127.7(6) . . ?
C64 C63 C62 103.9(6) . . ?
C64 C63 H63 128.0 . . ?
C62 C63 H63 128.0 . . ?
N11 C64 C63 110.6(7) . . ?
N11 C64 H64 124.7 . . ?
C63 C64 H64 124.7 . . ?
C66 C65 C70 119.7(6) . . ?
C66 C65 C62 120.4(6) . . ?
C70 C65 C62 119.9(6) . . ?
C67 C66 C65 119.7(6) . . ?
C67 C66 C71 120.4(6) . . ?
C65 C66 C71 119.9(6) . . ?
C66 C67 C68 121.3(7) . . ?
C66 C67 H67 119.3 . . ?
C68 C67 H67 119.3 . . ?
C69 C68 C67 118.5(7) . . ?
C69 C68 C72 121.4(7) . . ?
C67 C68 C72 120.0(7) . . ?
C68 C69 C70 122.5(7) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C65 118.4(7) . . ?
C69 C70 C73 120.7(7) . . ?
C65 C70 C73 120.9(7) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N12 C74 C75 111.2(6) . . ?
N12 C74 C77 120.5(6) . . ?
C75 C74 C77 128.4(6) . . ?
C76 C75 C74 105.0(7) . . ?
C76 C75 H75 127.5 . . ?
C74 C75 H75 127.5 . . ?
N13 C76 C75 108.4(6) . . ?
N13 C76 H76 125.8 . . ?
C75 C76 H76 125.8 . . ?
C78 C77 C82 119.4(6) . . ?
C78 C77 C74 120.1(6) . . ?
C82 C77 C74 120.4(6) . . ?
C79 C78 C77 119.0(6) . . ?
C79 C78 C83 120.1(6) . . ?
C77 C78 C83 120.9(6) . . ?
C80 C79 C78 122.1(7) . . ?
C80 C79 H79 119.0 . . ?
C78 C79 H79 119.0 . . ?
C79 C80 C81 118.3(7) . . ?
C79 C80 C84 121.1(7) . . ?
C81 C80 C84 120.6(7) . . ?
C82 C81 C80 122.2(7) . . ?
C82 C81 H81 118.9 . . ?
C80 C81 H81 118.9 . . ?
C81 C82 C77 119.0(6) . . ?
C81 C82 C85 120.2(7) . . ?
C77 C82 C85 120.8(7) . . ?
C78 C83 H83A 109.5 . . ?
C78 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C78 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C80 C84 H84A 109.5 . . ?
C80 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C80 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N14 C86 C87 112.5(5) . . ?
N14 C86 C93 110.6(5) . . ?
C87 C86 C93 113.1(5) . . ?
N14 C86 H86 106.7 . . ?
C87 C86 H86 106.7 . . ?
C93 C86 H86 106.7 . . ?
C92 C87 C88 117.7(7) . . ?
C92 C87 C86 119.3(6) . . ?
C88 C87 C86 122.9(6) . . ?
C89 C88 C87 120.7(7) . . ?
C89 C88 H88 119.7 . . ?
C87 C88 H88 119.7 . . ?
C88 C89 C90 121.3(7) . . ?
C88 C89 H89 119.3 . . ?
C90 C89 H89 119.3 . . ?
C91 C90 C89 118.3(7) . . ?
C91 C90 H90 120.9 . . ?
C89 C90 H90 120.9 . . ?
C90 C91 C92 120.7(7) . . ?
C90 C91 H91 119.7 . . ?
C92 C91 H91 119.7 . . ?
C91 C92 C87 121.3(7) . . ?
C91 C92 H92 119.3 . . ?
C87 C92 H92 119.3 . . ?
C98 C93 C94 119.3(6) . . ?
C98 C93 C86 120.7(6) . . ?
C94 C93 C86 120.0(6) . . ?
C93 C94 C95 120.0(7) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 119.6(7) . . ?
C96 C95 H95 120.2 . . ?
C94 C95 H95 120.2 . . ?
C95 C96 C97 120.8(7) . . ?
C95 C96 H96 119.6 . . ?
C97 C96 H96 119.6 . . ?
C96 C97 C98 119.6(7) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 120.9(7) . . ?
C93 C98 H98 119.6 . . ?
C97 C98 H98 119.6 . . ?
N11 B2 N13 110.8(6) . . ?
N11 B2 N9 110.4(6) . . ?
N13 B2 N9 107.8(5) . . ?
N11 B2 H2A 109.2 . . ?
N13 B2 H2A 109.2 . . ?
N9 B2 H2A 109.2 . . ?
Cl1 C99A Cl2 114.3(4) . . ?
Cl1 C99A H99A 108.7 . . ?
Cl2 C99A H99A 108.7 . . ?
Cl1 C99A H99B 108.7 . . ?
Cl2 C99A H99B 108.7 . . ?
H99A C99A H99B 107.6 . . ?
Cl3 C99B Cl4 110.3(8) . . ?
Cl3 C99B H99C 109.6 . . ?
Cl4 C99B H99C 109.6 . . ?
Cl3 C99B H99D 109.6 . . ?
Cl4 C99B H99D 109.6 . . ?
H99C C99B H99D 108.1 . . ?

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
N7 Cu1 N1 C1 -22.5(8) . . . . ?
N5 Cu1 N1 C1 132.7(7) . . . . ?
N3 Cu1 N1 C1 -136.3(7) . . . . ?
N7 Cu1 N1 N2 159.7(4) . . . . ?
N5 Cu1 N1 N2 -45.1(4) . . . . ?
N3 Cu1 N1 N2 45.9(4) . . . . ?
C1 N1 N2 C3 0.5(7) . . . . ?
Cu1 N1 N2 C3 179.1(4) . . . . ?
C1 N1 N2 B1 -177.9(6) . . . . ?
Cu1 N1 N2 B1 0.7(7) . . . . ?
N7 Cu1 N3 C13 7.7(8) . . . . ?
N5 Cu1 N3 C13 -131.4(7) . . . . ?
N1 Cu1 N3 C13 135.7(7) . . . . ?
N7 Cu1 N3 N4 -175.1(4) . . . . ?
N5 Cu1 N3 N4 45.9(4) . . . . ?
N1 Cu1 N3 N4 -47.0(4) . . . . ?
C13 N3 N4 C15 -0.1(7) . . . . ?
Cu1 N3 N4 C15 -178.3(4) . . . . ?
C13 N3 N4 B1 179.4(6) . . . . ?
Cu1 N3 N4 B1 1.1(7) . . . . ?
N7 Cu1 N5 C25 19.6(9) . . . . ?
N1 Cu1 N5 C25 -131.5(7) . . . . ?
N3 Cu1 N5 C25 138.5(7) . . . . ?
N7 Cu1 N5 N6 -166.7(4) . . . . ?
N1 Cu1 N5 N6 42.1(4) . . . . ?
N3 Cu1 N5 N6 -47.8(4) . . . . ?
C25 N5 N6 C27 -0.4(7) . . . . ?
Cu1 N5 N6 C27 -176.2(4) . . . . ?
C25 N5 N6 B1 179.7(6) . . . . ?
Cu1 N5 N6 B1 3.9(7) . . . . ?
N5 Cu1 N7 C37 -124.7(5) . . . . ?
N1 Cu1 N7 C37 18.9(6) . . . . ?
N3 Cu1 N7 C37 123.2(5) . . . . ?
N2 N1 C1 C2 -0.7(8) . . . . ?
Cu1 N1 C1 C2 -178.6(5) . . . . ?
N2 N1 C1 C4 176.5(6) . . . . ?
Cu1 N1 C1 C4 -1.4(11) . . . . ?
N1 C1 C2 C3 0.6(8) . . . . ?
C4 C1 C2 C3 -176.5(7) . . . . ?
C1 C2 C3 N2 -0.3(8) . . . . ?
N1 N2 C3 C2 -0.1(8) . . . . ?
B1 N2 C3 C2 178.2(6) . . . . ?
N1 C1 C4 C5 107.3(7) . . . . ?
C2 C1 C4 C5 -75.9(9) . . . . ?
N1 C1 C4 C9 -75.4(8) . . . . ?
C2 C1 C4 C9 101.4(8) . . . . ?
C9 C4 C5 C6 1.1(9) . . . . ?
C1 C4 C5 C6 178.4(6) . . . . ?
C9 C4 C5 C10 -179.6(7) . . . . ?
C1 C4 C5 C10 -2.3(9) . . . . ?
C4 C5 C6 C7 0.2(10) . . . . ?
C10 C5 C6 C7 -179.1(7) . . . . ?
C5 C6 C7 C8 -1.2(10) . . . . ?
C5 C6 C7 C11 180.0(7) . . . . ?
C6 C7 C8 C9 1.0(10) . . . . ?
C11 C7 C8 C9 179.8(7) . . . . ?
C7 C8 C9 C4 0.2(10) . . . . ?
C7 C8 C9 C12 -177.5(7) . . . . ?
C5 C4 C9 C8 -1.3(9) . . . . ?
C1 C4 C9 C8 -178.6(6) . . . . ?
C5 C4 C9 C12 176.4(6) . . . . ?
C1 C4 C9 C12 -0.9(9) . . . . ?
N4 N3 C13 C14 0.1(7) . . . . ?
Cu1 N3 C13 C14 177.4(6) . . . . ?
N4 N3 C13 C16 179.1(5) . . . . ?
Cu1 N3 C13 C16 -3.5(11) . . . . ?
N3 C13 C14 C15 -0.1(8) . . . . ?
C16 C13 C14 C15 -179.0(7) . . . . ?
N3 N4 C15 C14 0.0(8) . . . . ?
B1 N4 C15 C14 -179.4(7) . . . . ?
C13 C14 C15 N4 0.1(8) . . . . ?
N3 C13 C16 C21 -72.3(8) . . . . ?
C14 C13 C16 C21 106.6(9) . . . . ?
N3 C13 C16 C17 107.2(7) . . . . ?
C14 C13 C16 C17 -74.0(10) . . . . ?
C21 C16 C17 C18 1.1(10) . . . . ?
C13 C16 C17 C18 -178.3(6) . . . . ?
C21 C16 C17 C22 -179.8(7) . . . . ?
C13 C16 C17 C22 0.7(10) . . . . ?
C16 C17 C18 C19 -0.4(11) . . . . ?
C22 C17 C18 C19 -179.5(7) . . . . ?
C17 C18 C19 C20 0.3(11) . . . . ?
C17 C18 C19 C23 179.8(7) . . . . ?
C18 C19 C20 C21 -0.9(11) . . . . ?
C23 C19 C20 C21 179.6(7) . . . . ?
C17 C16 C21 C20 -1.7(10) . . . . ?
C13 C16 C21 C20 177.8(6) . . . . ?
C17 C16 C21 C24 179.0(6) . . . . ?
C13 C16 C21 C24 -1.5(10) . . . . ?
C19 C20 C21 C16 1.6(10) . . . . ?
C19 C20 C21 C24 -179.1(7) . . . . ?
N6 N5 C25 C26 0.0(8) . . . . ?
Cu1 N5 C25 C26 173.9(6) . . . . ?
N6 N5 C25 C28 178.6(6) . . . . ?
Cu1 N5 C25 C28 -7.4(11) . . . . ?
N5 C25 C26 C27 0.4(9) . . . . ?
C28 C25 C26 C27 -178.1(7) . . . . ?
N5 N6 C27 C26 0.7(8) . . . . ?
B1 N6 C27 C26 -179.5(7) . . . . ?
C25 C26 C27 N6 -0.6(9) . . . . ?
N5 C25 C28 C29 105.6(8) . . . . ?
C26 C25 C28 C29 -76.1(10) . . . . ?
N5 C25 C28 C33 -74.7(9) . . . . ?
C26 C25 C28 C33 103.7(9) . . . . ?
C33 C28 C29 C30 -0.4(10) . . . . ?
C25 C28 C29 C30 179.4(6) . . . . ?
C33 C28 C29 C34 178.9(7) . . . . ?
C25 C28 C29 C34 -1.3(10) . . . . ?
C28 C29 C30 C31 -1.2(10) . . . . ?
C34 C29 C30 C31 179.5(7) . . . . ?
C29 C30 C31 C32 1.3(11) . . . . ?
C29 C30 C31 C35 -179.4(7) . . . . ?
C30 C31 C32 C33 0.2(12) . . . . ?
C35 C31 C32 C33 -179.0(8) . . . . ?
C31 C32 C33 C28 -1.8(12) . . . . ?
C31 C32 C33 C36 179.6(8) . . . . ?
C29 C28 C33 C32 1.8(10) . . . . ?
C25 C28 C33 C32 -177.9(6) . . . . ?
C29 C28 C33 C36 -179.5(7) . . . . ?
C25 C28 C33 C36 0.7(10) . . . . ?
Cu1 N7 C37 C38 -139.2(5) . . . . ?
Cu1 N7 C37 C44 92.4(6) . . . . ?
N7 C37 C38 C43 128.2(7) . . . . ?
C44 C37 C38 C43 -104.9(8) . . . . ?
N7 C37 C38 C39 -52.8(9) . . . . ?
C44 C37 C38 C39 74.0(9) . . . . ?
C43 C38 C39 C40 0.0(11) . . . . ?
C37 C38 C39 C40 -179.0(7) . . . . ?
C38 C39 C40 C41 0.7(12) . . . . ?
C39 C40 C41 C42 -0.8(12) . . . . ?
C40 C41 C42 C43 0.3(13) . . . . ?
C41 C42 C43 C38 0.3(13) . . . . ?
C39 C38 C43 C42 -0.5(12) . . . . ?
C37 C38 C43 C42 178.5(7) . . . . ?
N7 C37 C44 C45 -25.4(9) . . . . ?
C38 C37 C44 C45 -153.9(7) . . . . ?
N7 C37 C44 C49 160.3(6) . . . . ?
C38 C37 C44 C49 31.9(9) . . . . ?
C49 C44 C45 C46 1.4(11) . . . . ?
C37 C44 C45 C46 -172.8(7) . . . . ?
C44 C45 C46 C47 -0.7(13) . . . . ?
C45 C46 C47 C48 -0.2(13) . . . . ?
C46 C47 C48 C49 0.3(12) . . . . ?
C45 C44 C49 C48 -1.3(11) . . . . ?
C37 C44 C49 C48 173.1(6) . . . . ?
C47 C48 C49 C44 0.5(11) . . . . ?
C3 N2 B1 N4 119.0(7) . . . . ?
N1 N2 B1 N4 -62.9(7) . . . . ?
C3 N2 B1 N6 -120.2(7) . . . . ?
N1 N2 B1 N6 57.9(7) . . . . ?
C15 N4 B1 N2 -119.7(7) . . . . ?
N3 N4 B1 N2 61.0(7) . . . . ?
C15 N4 B1 N6 119.7(7) . . . . ?
N3 N4 B1 N6 -59.6(7) . . . . ?
C27 N6 B1 N2 117.9(7) . . . . ?
N5 N6 B1 N2 -62.3(7) . . . . ?
C27 N6 B1 N4 -121.7(7) . . . . ?
N5 N6 B1 N4 58.2(8) . . . . ?
N14 Cu2 N8 C50 10.7(9) . . . . ?
N10 Cu2 N8 C50 -144.1(8) . . . . ?
N12 Cu2 N8 C50 126.1(8) . . . . ?
N14 Cu2 N8 N9 -162.5(4) . . . . ?
N10 Cu2 N8 N9 42.7(4) . . . . ?
N12 Cu2 N8 N9 -47.1(4) . . . . ?
C50 N8 N9 C52 0.0(7) . . . . ?
Cu2 N8 N9 C52 175.7(4) . . . . ?
C50 N8 N9 B2 -173.8(6) . . . . ?
Cu2 N8 N9 B2 1.9(7) . . . . ?
N14 Cu2 N10 C62 -10.9(9) . . . . ?
N8 Cu2 N10 C62 145.0(8) . . . . ?
N12 Cu2 N10 C62 -125.3(8) . . . . ?
N14 Cu2 N10 N11 159.6(4) . . . . ?
N8 Cu2 N10 N11 -44.5(5) . . . . ?
N12 Cu2 N10 N11 45.2(5) . . . . ?
C62 N10 N11 C64 1.7(9) . . . . ?
Cu2 N10 N11 C64 -171.7(6) . . . . ?
C62 N10 N11 B2 173.9(7) . . . . ?
Cu2 N10 N11 B2 0.5(9) . . . . ?
N14 Cu2 N12 C74 10.7(8) . . . . ?
N10 Cu2 N12 C74 142.3(7) . . . . ?
N8 Cu2 N12 C74 -124.3(7) . . . . ?
N14 Cu2 N12 N13 -179.8(4) . . . . ?
N10 Cu2 N12 N13 -48.2(4) . . . . ?
N8 Cu2 N12 N13 45.2(4) . . . . ?
C74 N12 N13 C76 0.3(7) . . . . ?
Cu2 N12 N13 C76 -172.9(4) . . . . ?
C74 N12 N13 B2 177.0(6) . . . . ?
Cu2 N12 N13 B2 3.8(7) . . . . ?
N10 Cu2 N14 C86 126.3(5) . . . . ?
N8 Cu2 N14 C86 -20.4(6) . . . . ?
N12 Cu2 N14 C86 -127.9(5) . . . . ?
N9 N8 C50 C51 0.1(8) . . . . ?
Cu2 N8 C50 C51 -173.4(6) . . . . ?
N9 N8 C50 C53 -177.8(6) . . . . ?
Cu2 N8 C50 C53 8.7(11) . . . . ?
N8 C50 C51 C52 -0.2(9) . . . . ?
C53 C50 C51 C52 177.4(7) . . . . ?
N8 N9 C52 C51 -0.1(8) . . . . ?
B2 N9 C52 C51 173.1(7) . . . . ?
C50 C51 C52 N9 0.2(8) . . . . ?
N8 C50 C53 C54 69.5(9) . . . . ?
C51 C50 C53 C54 -108.0(9) . . . . ?
N8 C50 C53 C58 -113.0(7) . . . . ?
C51 C50 C53 C58 69.5(10) . . . . ?
C58 C53 C54 C55 5.4(10) . . . . ?
C50 C53 C54 C55 -177.1(6) . . . . ?
C58 C53 C54 C59 -175.9(7) . . . . ?
C50 C53 C54 C59 1.7(10) . . . . ?
C53 C54 C55 C56 -3.0(11) . . . . ?
C59 C54 C55 C56 178.2(7) . . . . ?
C54 C55 C56 C57 -0.7(11) . . . . ?
C54 C55 C56 C60 177.5(7) . . . . ?
C55 C56 C57 C58 2.0(11) . . . . ?
C60 C56 C57 C58 -176.2(7) . . . . ?
C56 C57 C58 C53 0.4(10) . . . . ?
C56 C57 C58 C61 180.0(7) . . . . ?
C54 C53 C58 C57 -4.1(10) . . . . ?
C50 C53 C58 C57 178.3(6) . . . . ?
C54 C53 C58 C61 176.3(7) . . . . ?
C50 C53 C58 C61 -1.3(10) . . . . ?
N11 N10 C62 C63 -1.8(9) . . . . ?
Cu2 N10 C62 C63 169.1(6) . . . . ?
N11 N10 C62 C65 -176.8(7) . . . . ?
Cu2 N10 C62 C65 -6.0(12) . . . . ?
N10 C62 C63 C64 1.3(10) . . . . ?
C65 C62 C63 C64 176.0(8) . . . . ?
N10 N11 C64 C63 -0.9(11) . . . . ?
B2 N11 C64 C63 -172.2(8) . . . . ?
C62 C63 C64 N11 -0.2(11) . . . . ?
N10 C62 C65 C66 77.2(9) . . . . ?
C63 C62 C65 C66 -96.9(10) . . . . ?
N10 C62 C65 C70 -104.3(8) . . . . ?
C63 C62 C65 C70 81.6(10) . . . . ?
C70 C65 C66 C67 -0.9(9) . . . . ?
C62 C65 C66 C67 177.6(6) . . . . ?
C70 C65 C66 C71 179.5(6) . . . . ?
C62 C65 C66 C71 -2.1(9) . . . . ?
C65 C66 C67 C68 0.2(10) . . . . ?
C71 C66 C67 C68 179.8(7) . . . . ?
C66 C67 C68 C69 0.1(10) . . . . ?
C66 C67 C68 C72 -177.3(7) . . . . ?
C67 C68 C69 C70 0.3(10) . . . . ?
C72 C68 C69 C70 177.6(7) . . . . ?
C68 C69 C70 C65 -1.0(10) . . . . ?
C68 C69 C70 C73 179.8(7) . . . . ?
C66 C65 C70 C69 1.3(9) . . . . ?
C62 C65 C70 C69 -177.2(6) . . . . ?
C66 C65 C70 C73 -179.5(7) . . . . ?
C62 C65 C70 C73 2.0(10) . . . . ?
N13 N12 C74 C75 0.3(8) . . . . ?
Cu2 N12 C74 C75 170.2(6) . . . . ?
N13 N12 C74 C77 -179.8(6) . . . . ?
Cu2 N12 C74 C77 -9.9(11) . . . . ?
N12 C74 C75 C76 -0.8(9) . . . . ?
C77 C74 C75 C76 179.3(7) . . . . ?
N12 N13 C76 C75 -0.8(8) . . . . ?
B2 N13 C76 C75 -177.0(7) . . . . ?
C74 C75 C76 N13 0.9(8) . . . . ?
N12 C74 C77 C78 74.6(8) . . . . ?
C75 C74 C77 C78 -105.5(9) . . . . ?
N12 C74 C77 C82 -106.0(7) . . . . ?
C75 C74 C77 C82 73.9(10) . . . . ?
C82 C77 C78 C79 -3.0(9) . . . . ?
C74 C77 C78 C79 176.4(6) . . . . ?
C82 C77 C78 C83 178.1(6) . . . . ?
C74 C77 C78 C83 -2.5(9) . . . . ?
C77 C78 C79 C80 0.9(10) . . . . ?
C83 C78 C79 C80 179.9(6) . . . . ?
C78 C79 C80 C81 1.2(10) . . . . ?
C78 C79 C80 C84 -178.1(6) . . . . ?
C79 C80 C81 C82 -1.3(11) . . . . ?
C84 C80 C81 C82 177.9(7) . . . . ?
C80 C81 C82 C77 -0.7(11) . . . . ?
C80 C81 C82 C85 179.5(7) . . . . ?
C78 C77 C82 C81 2.9(10) . . . . ?
C74 C77 C82 C81 -176.5(6) . . . . ?
C78 C77 C82 C85 -177.4(6) . . . . ?
C74 C77 C82 C85 3.2(10) . . . . ?
Cu2 N14 C86 C87 -91.7(6) . . . . ?
Cu2 N14 C86 C93 140.8(5) . . . . ?
N14 C86 C87 C92 -165.2(6) . . . . ?
C93 C86 C87 C92 -38.9(9) . . . . ?
N14 C86 C87 C88 18.0(9) . . . . ?
C93 C86 C87 C88 144.2(7) . . . . ?
C92 C87 C88 C89 -1.9(12) . . . . ?
C86 C87 C88 C89 175.0(7) . . . . ?
C87 C88 C89 C90 1.3(13) . . . . ?
C88 C89 C90 C91 0.1(13) . . . . ?
C89 C90 C91 C92 -0.9(13) . . . . ?
C90 C91 C92 C87 0.2(13) . . . . ?
C88 C87 C92 C91 1.2(11) . . . . ?
C86 C87 C92 C91 -175.8(7) . . . . ?
N14 C86 C93 C98 -119.4(7) . . . . ?
C87 C86 C93 C98 113.3(7) . . . . ?
N14 C86 C93 C94 58.6(8) . . . . ?
C87 C86 C93 C94 -68.6(8) . . . . ?
C98 C93 C94 C95 -0.4(10) . . . . ?
C86 C93 C94 C95 -178.4(6) . . . . ?
C93 C94 C95 C96 0.0(11) . . . . ?
C94 C95 C96 C97 0.5(11) . . . . ?
C95 C96 C97 C98 -0.6(12) . . . . ?
C94 C93 C98 C97 0.3(10) . . . . ?
C86 C93 C98 C97 178.3(6) . . . . ?
C96 C97 C98 C93 0.2(11) . . . . ?
C64 N11 B2 N13 107.9(9) . . . . ?
N10 N11 B2 N13 -62.5(9) . . . . ?
C64 N11 B2 N9 -132.7(9) . . . . ?
N10 N11 B2 N9 57.0(9) . . . . ?
C76 N13 B2 N11 -126.8(7) . . . . ?
N12 N13 B2 N11 57.2(8) . . . . ?
C76 N13 B2 N9 112.2(7) . . . . ?
N12 N13 B2 N9 -63.7(7) . . . . ?
C52 N9 B2 N11 128.6(7) . . . . ?
N8 N9 B2 N11 -58.8(8) . . . . ?
C52 N9 B2 N13 -110.2(7) . . . . ?
N8 N9 B2 N13 62.4(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.173
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.110

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.500 201.2 59.3
2 0.792 0.101 0.721 12.4 0.3
3 0.385 0.125 0.108 9.7 1.1
4 1.000 0.500 0.000 201.2 59.5
5 0.885 0.375 0.608 9.7 1.0
6 0.292 0.399 0.221 12.4 0.6
7 0.708 0.601 0.779 12.4 0.3
8 0.115 0.625 0.392 9.7 1.0
9 0.615 0.875 0.892 9.7 1.0
10 0.208 0.899 0.279 12.4 0.5
_platon_squeeze_details          
;
;


###END




