# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_293K
_database_code_depnum_ccdc_archive 'CCDC 1441231'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H32 Cl4 Cu N2'
_chemical_formula_weight         505.82

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p2(1)/a

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

_cell_length_a                   7.2620(5)
_cell_length_b                   7.4725(6)
_cell_length_c                   23.2818(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.999(2)
_cell_angle_gamma                90.00
_cell_volume                     1262.62(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6730
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      27.45

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7816
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_process_details   ABSCOR

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8807
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.24
_diffrn_reflns_theta_max         27.46
_reflns_number_total             2813
_reflns_number_gt                2270
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1019P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2813
_refine_ls_number_parameters     137
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0585
_refine_ls_R_factor_gt           0.0496
_refine_ls_wR_factor_ref         0.1550
_refine_ls_wR_factor_gt          0.1449
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.067
_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
C1 C 0.9668(12) -0.5241(14) 0.1486(2) 0.096(4) Uani 0.655(6) 1 d PD A 1
H1A H 0.9537 -0.6531 0.1508 0.115 Uiso 0.655(6) 1 calc PR A 1
H1B H 0.8463 -0.4724 0.1543 0.115 Uiso 0.655(6) 1 calc PR A 1
C2 C 1.0907(11) -0.4662(11) 0.1960(3) 0.100(2) Uani 0.655(6) 1 d PD A 1
H2A H 1.1074 -0.3376 0.1940 0.120 Uiso 0.655(6) 1 calc PR A 1
H2B H 1.2101 -0.5221 0.1921 0.120 Uiso 0.655(6) 1 calc PR A 1
C3 C 1.0167(14) -0.5142(13) 0.2534(3) 0.110(3) Uani 0.655(6) 1 d PD A 1
H3A H 0.9802 -0.6390 0.2522 0.132 Uiso 0.655(6) 1 calc PR A 1
H3B H 1.1165 -0.5034 0.2820 0.132 Uiso 0.655(6) 1 calc PR A 1
C4 C 0.8585(14) -0.4083(16) 0.2734(3) 0.130(3) Uani 0.655(6) 1 d PD A 1
H4A H 0.7551 -0.4238 0.2464 0.156 Uiso 0.655(6) 1 calc PR A 1
H4B H 0.8917 -0.2825 0.2735 0.156 Uiso 0.655(6) 1 calc PR A 1
C5 C 0.7994(15) -0.4595(16) 0.3324(4) 0.106(3) Uani 0.655(6) 1 d PGD A 1
C6 C 0.9008(16) -0.3914(19) 0.3792(6) 0.110(4) Uani 0.655(6) 1 d PG A 1
H6 H 1.0063 -0.3241 0.3733 0.133 Uiso 0.655(6) 1 calc PR A 1
C7 C 0.845(3) -0.424(2) 0.4347(4) 0.159(3) Uani 0.655(6) 1 d PG A 1
H7 H 0.9127 -0.3785 0.4660 0.190 Uiso 0.655(6) 1 calc PR A 1
C8 C 0.687(3) -0.525(2) 0.4434(5) 0.168(7) Uani 0.655(6) 1 d PG A 1
H8 H 0.6497 -0.5464 0.4806 0.202 Uiso 0.655(6) 1 calc PR A 1
C9 C 0.586(2) -0.5927(18) 0.3966(7) 0.184(7) Uani 0.655(6) 1 d PG A 1
H9 H 0.4803 -0.6600 0.4025 0.220 Uiso 0.655(6) 1 calc PR A 1
C10 C 0.6418(17) -0.5601(17) 0.3411(6) 0.164(5) Uani 0.655(6) 1 d PG A 1
H10 H 0.5739 -0.6056 0.3098 0.196 Uiso 0.655(6) 1 calc PR A 1
N1 N 1.0217(4) -0.4787(3) 0.09078(11) 0.0536(7) Uani 1 1 d D . .
H1AA H 0.9378 -0.5195 0.0653 0.064 Uiso 0.655(6) 1 calc PR A 1
H1AB H 1.1304 -0.5284 0.0843 0.064 Uiso 0.655(6) 1 calc PR A 1
H1AC H 1.0305 -0.3603 0.0875 0.064 Uiso 0.655(6) 1 calc PR A 1
H1BD H 1.0871 -0.5491 0.0684 0.064 Uiso 0.345(6) 1 calc PR A 2
H1BE H 1.0731 -0.3706 0.0926 0.064 Uiso 0.345(6) 1 calc PR A 2
H1BF H 0.9071 -0.4695 0.0762 0.064 Uiso 0.345(6) 1 calc PR A 2
Cl1 Cl 0.72600(9) -0.71196(8) 0.01185(3) 0.0476(2) Uani 1 1 d . . .
Cl2 Cl 0.49416(12) -0.46207(10) 0.09812(3) 0.0540(2) Uani 1 1 d . . .
Cu1 Cu 0.5000 -0.5000 0.0000 0.0407(2) Uani 1 2 d S . .
C1' C 1.018(2) -0.5551(15) 0.1481(3) 0.056(4) Uani 0.345(6) 1 d PD A 2
H1'A H 1.1444 -0.5680 0.1625 0.067 Uiso 0.345(6) 1 calc PR A 2
H1'B H 0.9660 -0.6743 0.1449 0.067 Uiso 0.345(6) 1 calc PR A 2
C2' C 0.915(2) -0.4554(18) 0.1912(5) 0.100(2) Uani 0.345(6) 1 d PD A 2
H2'A H 0.7907 -0.4376 0.1758 0.120 Uiso 0.345(6) 1 calc PR A 2
H2'B H 0.9712 -0.3381 0.1955 0.120 Uiso 0.345(6) 1 calc PR A 2
C3' C 0.903(2) -0.535(3) 0.2492(5) 0.110(3) Uani 0.345(6) 1 d PD A 2
H3'A H 1.0166 -0.5135 0.2713 0.132 Uiso 0.345(6) 1 calc PR A 2
H3'B H 0.8853 -0.6634 0.2460 0.132 Uiso 0.345(6) 1 calc PR A 2
C4' C 0.746(3) -0.454(3) 0.2791(7) 0.130(3) Uani 0.345(6) 1 d PD A 2
H4'A H 0.7362 -0.3300 0.2667 0.156 Uiso 0.345(6) 1 calc PR A 2
H4'B H 0.6344 -0.5137 0.2651 0.156 Uiso 0.345(6) 1 calc PR A 2
C5' C 0.744(3) -0.455(4) 0.3429(7) 0.106(3) Uani 0.345(6) 1 d PGD A 2
C6' C 0.852(4) -0.362(4) 0.3833(11) 0.110(4) Uani 0.345(6) 1 d PG A 2
H6' H 0.9262 -0.2678 0.3717 0.133 Uiso 0.345(6) 1 calc PR A 2
C7' C 0.850(5) -0.410(5) 0.4410(10) 0.159(3) Uani 0.345(6) 1 d PG A 2
H7' H 0.9227 -0.3476 0.4680 0.190 Uiso 0.345(6) 1 calc PR A 2
C8' C 0.740(5) -0.551(5) 0.4583(8) 0.168(7) Uani 0.345(6) 1 d PG A 2
H8' H 0.7387 -0.5825 0.4969 0.202 Uiso 0.345(6) 1 calc PR A 2
C9' C 0.632(5) -0.643(4) 0.4179(14) 0.184(7) Uani 0.345(6) 1 d PG A 2
H9' H 0.5580 -0.7376 0.4295 0.220 Uiso 0.345(6) 1 calc PR A 2
C10' C 0.634(4) -0.596(3) 0.3602(11) 0.164(5) Uani 0.345(6) 1 d PG A 2
H10' H 0.5614 -0.6577 0.3332 0.196 Uiso 0.345(6) 1 calc PR A 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
C1 N1 1.457(5) . ?
C1 C2 1.465(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.501(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.483(6) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.503(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N1 C1' 1.452(5) . ?
N1 H1AA 0.8900 . ?
N1 H1AB 0.8900 . ?
N1 H1AC 0.8900 . ?
N1 H1BD 0.8900 . ?
N1 H1BE 0.8900 . ?
N1 H1BF 0.8900 . ?
Cl1 Cu1 2.2906(6) . ?
Cl2 Cu1 2.3038(8) . ?
Cu1 Cl1 2.2906(6) 3_645 ?
Cu1 Cl2 2.3038(8) 3_645 ?
C1' C2' 1.474(6) . ?
C1' H1'A 0.9700 . ?
C1' H1'B 0.9700 . ?
C2' C3' 1.483(6) . ?
C2' H2'A 0.9700 . ?
C2' H2'B 0.9700 . ?
C3' C4' 1.488(6) . ?
C3' H3'A 0.9700 . ?
C3' H3'B 0.9700 . ?
C4' C5' 1.487(6) . ?
C4' H4'A 0.9700 . ?
C4' H4'B 0.9700 . ?
C5' C6' 1.3900 . ?
C5' C10' 1.3900 . ?
C6' C7' 1.3900 . ?
C6' H6' 0.9300 . ?
C7' C8' 1.3900 . ?
C7' H7' 0.9300 . ?
C8' C9' 1.3900 . ?
C8' H8' 0.9300 . ?
C9' C10' 1.3900 . ?
C9' H9' 0.9300 . ?
C10' H10' 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 116.5(6) . . ?
N1 C1 H1A 108.2 . . ?
C2 C1 H1A 108.2 . . ?
N1 C1 H1B 108.2 . . ?
C2 C1 H1B 108.2 . . ?
H1A C1 H1B 107.3 . . ?
C1 C2 C3 111.8(6) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 117.2(7) . . ?
C4 C3 H3A 108.0 . . ?
C2 C3 H3A 108.0 . . ?
C4 C3 H3B 108.0 . . ?
C2 C3 H3B 108.0 . . ?
H3A C3 H3B 107.2 . . ?
C3 C4 C5 113.6(7) . . ?
C3 C4 H4A 108.8 . . ?
C5 C4 H4A 108.8 . . ?
C3 C4 H4B 108.8 . . ?
C5 C4 H4B 108.8 . . ?
H4A C4 H4B 107.7 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 C4 117.5(9) . . ?
C10 C5 C4 122.3(9) . . ?
C5 C6 C7 120.0 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 120.0 . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C5 120.0 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C1' N1 C1 17.4(6) . . ?
C1' N1 H1AA 116.4 . . ?
C1 N1 H1AA 109.5 . . ?
C1' N1 H1AB 92.1 . . ?
C1 N1 H1AB 109.5 . . ?
H1AA N1 H1AB 109.5 . . ?
C1' N1 H1AC 118.2 . . ?
C1 N1 H1AC 109.5 . . ?
H1AA N1 H1AC 109.5 . . ?
H1AB N1 H1AC 109.5 . . ?
C1' N1 H1BD 109.5 . . ?
C1 N1 H1BD 125.0 . . ?
H1AA N1 H1BD 76.9 . . ?
H1AB N1 H1BD 32.7 . . ?
H1AC N1 H1BD 119.7 . . ?
C1' N1 H1BE 109.5 . . ?
C1 N1 H1BE 107.1 . . ?
H1AA N1 H1BE 128.3 . . ?
H1AB N1 H1BE 90.8 . . ?
H1AC N1 H1BE 21.8 . . ?
H1BD N1 H1BE 109.5 . . ?
C1' N1 H1BF 109.5 . . ?
C1 N1 H1BF 95.0 . . ?
H1AA N1 H1BF 33.2 . . ?
H1AB N1 H1BF 142.2 . . ?
H1AC N1 H1BF 87.7 . . ?
H1BD N1 H1BF 109.5 . . ?
H1BE N1 H1BF 109.5 . . ?
Cl1 Cu1 Cl1 180.00(4) 3_645 . ?
Cl1 Cu1 Cl2 90.20(3) 3_645 3_645 ?
Cl1 Cu1 Cl2 89.80(3) . 3_645 ?
Cl1 Cu1 Cl2 89.80(3) 3_645 . ?
Cl1 Cu1 Cl2 90.20(3) . . ?
Cl2 Cu1 Cl2 180.00(4) 3_645 . ?
N1 C1' C2' 116.9(8) . . ?
N1 C1' H1'A 108.1 . . ?
C2' C1' H1'A 108.1 . . ?
N1 C1' H1'B 108.1 . . ?
C2' C1' H1'B 108.1 . . ?
H1'A C1' H1'B 107.3 . . ?
C1' C2' C3' 117.8(9) . . ?
C1' C2' H2'A 107.9 . . ?
C3' C2' H2'A 107.9 . . ?
C1' C2' H2'B 107.9 . . ?
C3' C2' H2'B 107.9 . . ?
H2'A C2' H2'B 107.2 . . ?
C2' C3' C4' 109.5(10) . . ?
C2' C3' H3'A 109.8 . . ?
C4' C3' H3'A 109.8 . . ?
C2' C3' H3'B 109.8 . . ?
C4' C3' H3'B 109.8 . . ?
H3'A C3' H3'B 108.2 . . ?
C5' C4' C3' 119.8(14) . . ?
C5' C4' H4'A 107.4 . . ?
C3' C4' H4'A 107.4 . . ?
C5' C4' H4'B 107.4 . . ?
C3' C4' H4'B 107.4 . . ?
H4'A C4' H4'B 106.9 . . ?
C6' C5' C10' 120.0 . . ?
C6' C5' C4' 131(2) . . ?
C10' C5' C4' 109(2) . . ?
C5' C6' C7' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C7' C6' H6' 120.0 . . ?
C8' C7' C6' 120.0 . . ?
C8' C7' H7' 120.0 . . ?
C6' C7' H7' 120.0 . . ?
C9' C8' C7' 120.0 . . ?
C9' C8' H8' 120.0 . . ?
C7' C8' H8' 120.0 . . ?
C10' C9' C8' 120.0 . . ?
C10' C9' H9' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C9' C10' C5' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C5' C10' H10' 120.0 . . ?

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
N1 C1 C2 C3 177.8(7) . . . . ?
C1 C2 C3 C4 -73.3(11) . . . . ?
C2 C3 C4 C5 -177.2(9) . . . . ?
C3 C4 C5 C6 80.1(12) . . . . ?
C3 C4 C5 C10 -104.5(10) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 175.5(9) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 -175.3(9) . . . . ?
C2 C1 N1 C1' 63(3) . . . . ?
C1 N1 C1' C2' -25(2) . . . . ?
N1 C1' C2' C3' 177.4(14) . . . . ?
C1' C2' C3' C4' -160.2(17) . . . . ?
C2' C3' C4' C5' -157(2) . . . . ?
C3' C4' C5' C6' 70(3) . . . . ?
C3' C4' C5' C10' -99(2) . . . . ?
C10' C5' C6' C7' 0.0 . . . . ?
C4' C5' C6' C7' -168(2) . . . . ?
C5' C6' C7' C8' 0.0 . . . . ?
C6' C7' C8' C9' 0.0 . . . . ?
C7' C8' C9' C10' 0.0 . . . . ?
C8' C9' C10' C5' 0.0 . . . . ?
C6' C5' C10' C9' 0.0 . . . . ?
C4' C5' C10' C9' 170.1(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.972
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.091
####################################################################### 
# 
# 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_350K
_database_code_depnum_ccdc_archive 'CCDC 1441232'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H32 Cl4 Cu N2'
_chemical_formula_weight         505.82

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   P4/mbm

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

_cell_length_a                   7.4531(4)
_cell_length_b                   7.4531(4)
_cell_length_c                   23.3170(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1295.23(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    350(2)
_cell_measurement_reflns_used    5240
_cell_measurement_theta_min      3.24
_cell_measurement_theta_max      27.55

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             526
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7862
_exptl_absorpt_correction_T_max  0.8841
_exptl_absorpt_process_details   ABSCOR

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      350(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7521
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.0295
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.50
_diffrn_reflns_theta_max         27.48
_reflns_number_total             846
_reflns_number_gt                556
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0616P)²+0.0713P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         846
_refine_ls_number_parameters     107
_refine_ls_number_restraints     83
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1083
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_restrained_S_all      1.171
_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 0.0000 0.5000 1.0000 0.0866(5) Uani 1 8 d S . .
Cl1 Cl 0.21700(15) 0.28300(15) 1.0103(7) 0.089(3) Uani 0.50 2 d SP . .
Cl2 Cl -0.006(4) 0.532(4) 1.09797(13) 0.111(5) Uani 0.25 1 d P A -1
N1 N 0.489(4) 0.536(5) 0.9096(4) 0.093(8) Uani 0.25 1 d PDU B -1
H1A H 0.3896 0.6023 0.9087 0.112 Uiso 0.25 1 calc PR B -1
H1B H 0.5698 0.5875 0.9321 0.112 Uiso 0.25 1 calc PR B -1
H1C H 0.4625 0.4271 0.9232 0.112 Uiso 0.25 1 calc PR B -1
C1 C 0.560(2) 0.519(8) 0.8520(5) 0.108(8) Uani 0.25 1 d PDU B -1
H1D H 0.6655 0.4424 0.8528 0.130 Uiso 0.25 1 calc PR B -1
H1E H 0.5975 0.6365 0.8385 0.130 Uiso 0.25 1 calc PR B -1
C2 C 0.427(6) 0.443(7) 0.8120(6) 0.159(10) Uani 0.25 1 d PDU B -1
H2A H 0.4180 0.3148 0.8179 0.191 Uiso 0.25 1 calc PR B -1
H2B H 0.3101 0.4957 0.8198 0.191 Uiso 0.25 1 calc PR B -1
C3 C 0.477(5) 0.479(7) 0.7523(7) 0.339(15) Uani 0.25 1 d PDU B -1
H3A H 0.5032 0.6062 0.7480 0.406 Uiso 0.25 1 calc PR B -1
H3B H 0.3772 0.4505 0.7275 0.406 Uiso 0.25 1 calc PR B -1
C4 C 0.636(7) 0.374(8) 0.7343(15) 0.45(2) Uani 0.25 1 d PDU B -1
H4A H 0.6091 0.2471 0.7369 0.535 Uiso 0.25 1 calc PR B -1
H4B H 0.7356 0.3992 0.7599 0.535 Uiso 0.25 1 calc PR B -1
C5 C 0.689(5) 0.419(6) 0.6746(13) 0.51(3) Uani 0.25 1 d PGDU B -1
C6 C 0.586(5) 0.359(8) 0.6287(17) 0.48(3) Uani 0.25 1 d PGDU B -1
H6 H 0.4798 0.2972 0.6355 0.581 Uiso 0.25 1 calc PR B -1
C7 C 0.641(7) 0.393(9) 0.5728(14) 0.53(3) Uani 0.25 1 d PGU B -1
H7 H 0.5718 0.3535 0.5421 0.632 Uiso 0.25 1 calc PR B -1
C8 C 0.800(8) 0.486(8) 0.5628(16) 0.53(3) Uani 0.25 1 d PGU B -1
H8 H 0.8366 0.5085 0.5254 0.639 Uiso 0.25 1 calc PR B -1
C9 C 0.903(7) 0.545(7) 0.609(2) 0.58(3) Uani 0.25 1 d PGU B -1
H9 H 1.0093 0.6073 0.6019 0.698 Uiso 0.25 1 calc PR B -1
C10 C 0.848(6) 0.511(6) 0.6645(19) 0.54(3) Uani 0.25 1 d PGDU B -1
H10 H 0.9173 0.5510 0.6952 0.653 Uiso 0.25 1 calc PR B -1


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl2 2.297(4) 8_557 ?
Cu1 Cl2 2.297(4) 16_565 ?
Cu1 Cl2 2.297(4) . ?
Cu1 Cl2 2.297(4) 9_567 ?
Cu1 Cl2 2.297(4) 15_665 ?
Cu1 Cl2 2.297(4) 7_457 ?
Cu1 Cl2 2.297(4) 11_557 ?
Cu1 Cl2 2.297(4) 3_565 ?
Cu1 Cl1 2.300(2) 9_567 ?
Cu1 Cl1 2.300(2) 3_565 ?
Cu1 Cl1 2.300(2) . ?
Cu1 Cl1 2.300(2) 11_557 ?
Cl1 Cl1 0.48(3) 11_557 ?
N1 C1 1.450(10) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.477(11) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C3 1.467(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.482(11) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C5 1.484(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.3900 . ?
C5 C10 1.3900 . ?
C6 C7 1.3900 . ?
C6 H6 0.9300 . ?
C7 C8 1.3900 . ?
C7 H7 0.9300 . ?
C8 C9 1.3900 . ?
C8 H8 0.9300 . ?
C9 C10 1.3900 . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl2 180.000(17) 8_557 16_565 ?
Cl2 Cu1 Cl2 170.0(6) 8_557 . ?
Cl2 Cu1 Cl2 10.0(6) 16_565 . ?
Cl2 Cu1 Cl2 10.0(6) 8_557 9_567 ?
Cl2 Cu1 Cl2 170.0(6) 16_565 9_567 ?
Cl2 Cu1 Cl2 180.000(15) . 9_567 ?
Cl2 Cu1 Cl2 167.8(12) 8_557 15_665 ?
Cl2 Cu1 Cl2 12.2(12) 16_565 15_665 ?
Cl2 Cu1 Cl2 7(2) . 15_665 ?
Cl2 Cu1 Cl2 173(2) 9_567 15_665 ?
Cl2 Cu1 Cl2 12.2(12) 8_557 7_457 ?
Cl2 Cu1 Cl2 167.8(12) 16_565 7_457 ?
Cl2 Cu1 Cl2 173(2) . 7_457 ?
Cl2 Cu1 Cl2 6.9(19) 9_567 7_457 ?
Cl2 Cu1 Cl2 180.000(14) 15_665 7_457 ?
Cl2 Cu1 Cl2 6.9(19) 8_557 11_557 ?
Cl2 Cu1 Cl2 173(2) 16_565 11_557 ?
Cl2 Cu1 Cl2 167.8(12) . 11_557 ?
Cl2 Cu1 Cl2 12.2(12) 9_567 11_557 ?
Cl2 Cu1 Cl2 170.0(6) 15_665 11_557 ?
Cl2 Cu1 Cl2 10.0(6) 7_457 11_557 ?
Cl2 Cu1 Cl2 173(2) 8_557 3_565 ?
Cl2 Cu1 Cl2 7(2) 16_565 3_565 ?
Cl2 Cu1 Cl2 12.2(12) . 3_565 ?
Cl2 Cu1 Cl2 167.8(12) 9_567 3_565 ?
Cl2 Cu1 Cl2 10.0(6) 15_665 3_565 ?
Cl2 Cu1 Cl2 170.0(6) 7_457 3_565 ?
Cl2 Cu1 Cl2 180.000(17) 11_557 3_565 ?
Cl2 Cu1 Cl1 79.0(5) 8_557 9_567 ?
Cl2 Cu1 Cl1 101.0(5) 16_565 9_567 ?
Cl2 Cu1 Cl1 91.0(5) . 9_567 ?
Cl2 Cu1 Cl1 89.0(5) 9_567 9_567 ?
Cl2 Cu1 Cl1 91.0(5) 15_665 9_567 ?
Cl2 Cu1 Cl1 89.0(5) 7_457 9_567 ?
Cl2 Cu1 Cl1 79.0(5) 11_557 9_567 ?
Cl2 Cu1 Cl1 101.0(5) 3_565 9_567 ?
Cl2 Cu1 Cl1 91.0(5) 8_557 3_565 ?
Cl2 Cu1 Cl1 89.0(5) 16_565 3_565 ?
Cl2 Cu1 Cl1 79.0(5) . 3_565 ?
Cl2 Cu1 Cl1 101.0(5) 9_567 3_565 ?
Cl2 Cu1 Cl1 79.0(5) 15_665 3_565 ?
Cl2 Cu1 Cl1 101.0(5) 7_457 3_565 ?
Cl2 Cu1 Cl1 91.0(5) 11_557 3_565 ?
Cl2 Cu1 Cl1 89.0(5) 3_565 3_565 ?
Cl1 Cu1 Cl1 12.0(8) 9_567 3_565 ?
Cl2 Cu1 Cl1 101.0(5) 8_557 . ?
Cl2 Cu1 Cl1 79.0(5) 16_565 . ?
Cl2 Cu1 Cl1 89.0(5) . . ?
Cl2 Cu1 Cl1 91.0(5) 9_567 . ?
Cl2 Cu1 Cl1 89.0(5) 15_665 . ?
Cl2 Cu1 Cl1 91.0(5) 7_457 . ?
Cl2 Cu1 Cl1 101.0(5) 11_557 . ?
Cl2 Cu1 Cl1 79.0(5) 3_565 . ?
Cl1 Cu1 Cl1 180.0(8) 9_567 . ?
Cl1 Cu1 Cl1 168.0(8) 3_565 . ?
Cl2 Cu1 Cl1 89.0(5) 8_557 11_557 ?
Cl2 Cu1 Cl1 91.0(5) 16_565 11_557 ?
Cl2 Cu1 Cl1 101.0(5) . 11_557 ?
Cl2 Cu1 Cl1 79.0(5) 9_567 11_557 ?
Cl2 Cu1 Cl1 101.0(5) 15_665 11_557 ?
Cl2 Cu1 Cl1 79.0(5) 7_457 11_557 ?
Cl2 Cu1 Cl1 89.0(5) 11_557 11_557 ?
Cl2 Cu1 Cl1 91.0(5) 3_565 11_557 ?
Cl1 Cu1 Cl1 168.0(8) 9_567 11_557 ?
Cl1 Cu1 Cl1 180.0(8) 3_565 11_557 ?
Cl1 Cu1 Cl1 12.0(8) . 11_557 ?
Cl1 Cl1 Cu1 84.0(4) 11_557 . ?
N1 C1 C2 111.6(15) . . ?
N1 C1 H1D 109.3 . . ?
C2 C1 H1D 109.3 . . ?
N1 C1 H1E 109.3 . . ?
C2 C1 H1E 109.3 . . ?
H1D C1 H1E 108.0 . . ?
C3 C2 C1 110.8(17) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 112.3(17) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 C5 111.2(15) . . ?
C3 C4 H4A 109.4 . . ?
C5 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
C5 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C6 C5 C10 120.0 . . ?
C6 C5 C4 120.2(9) . . ?
C10 C5 C4 119.8(9) . . ?
C7 C6 C5 120.00(8) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 C7 C8 120.00(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 120.00(10) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C5 120.00(6) . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?

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
Cl2 Cu1 Cl1 Cl1 3.5(10) 8_557 . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 -176.5(10) 16_565 . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 -176.5(10) . . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 3.5(10) 9_567 . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 176.5(10) 15_665 . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 -3.5(10) 7_457 . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 -3.5(10) 11_557 . . 11_557 ?
Cl2 Cu1 Cl1 Cl1 176.5(10) 3_565 . . 11_557 ?
Cl1 Cu1 Cl1 Cl1 -96(100) 9_567 . . 11_557 ?
Cl1 Cu1 Cl1 Cl1 180.000(19) 3_565 . . 11_557 ?
N1 C1 C2 C3 162(3) . . . . ?
C1 C2 C3 C4 70(6) . . . . ?
C2 C3 C4 C5 -178(3) . . . . ?
C3 C4 C5 C6 -73(5) . . . . ?
C3 C4 C5 C10 111(5) . . . . ?
C10 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C7 -177(2) . . . . ?
C5 C6 C7 C8 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C5 0.0 . . . . ?
C6 C5 C10 C9 0.0 . . . . ?
C4 C5 C10 C9 177(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_120K
_database_code_depnum_ccdc_archive 'CCDC 1441233'
_audit_update_record             
;
2015-12-08 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H32 Cl4 Cu N2'
_chemical_formula_weight         505.82

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   p2(1)

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

_cell_length_a                   27.6628(14)
_cell_length_b                   7.4916(5)
_cell_length_c                   29.4231(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.819(2)
_cell_angle_gamma                90.00
_cell_volume                     5968.3(6)
_cell_formula_units_Z            10
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    27575
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.46

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2630
_exptl_absorpt_coefficient_mu    1.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_T_max  0.8751
_exptl_absorpt_process_details   ABSCOR

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            45808
_diffrn_reflns_av_R_equivalents  0.0775
_diffrn_reflns_av_sigmaI/netI    0.1272
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             25200
_reflns_number_gt                17949
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0826P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    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   0.000(18)
_refine_ls_number_reflns         25200
_refine_ls_number_parameters     1237
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1546
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.988
_refine_ls_shift/su_max          0.047
_refine_ls_shift/su_mean         0.002

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
N4 N 0.18522(17) 0.5563(8) 0.30618(17) 0.0255(12) Uani 1 1 d . B .
H4A H 0.1967 0.4977 0.2843 0.031 Uiso 1 1 calc R . .
H4B H 0.2085 0.5607 0.3320 0.031 Uiso 1 1 calc R . .
H4C H 0.1770 0.6668 0.2965 0.031 Uiso 1 1 calc R . .
C31 C 0.1413(2) 0.4632(9) 0.3158(2) 0.0302(15) Uani 1 1 d D . .
H31C H 0.1495 0.3388 0.3226 0.036 Uiso 0.50 1 calc PR A 2
H31D H 0.1151 0.4674 0.2882 0.036 Uiso 0.50 1 calc PR A 2
H31A H 0.1521 0.3679 0.3378 0.036 Uiso 0.50 1 calc PR A 1
H31B H 0.1235 0.4092 0.2872 0.036 Uiso 0.50 1 calc PR A 1
C35 C -0.0234(2) 0.4870(11) 0.3423(4) 0.065(3) Uani 1 1 d D . .
C36 C -0.0362(3) 0.4062(13) 0.3809(4) 0.071(3) Uani 1 1 d . B .
H36 H -0.0140 0.4112 0.4093 0.085 Uiso 1 1 calc R . .
C37 C -0.0807(3) 0.3187(14) 0.3784(4) 0.071(3) Uani 1 1 d . . .
H37 H -0.0884 0.2665 0.4047 0.085 Uiso 1 1 calc R B .
C38 C -0.1133(3) 0.3103(13) 0.3365(4) 0.066(3) Uani 1 1 d . B .
H38 H -0.1426 0.2472 0.3346 0.079 Uiso 1 1 calc R . .
C39 C -0.1044(3) 0.3894(13) 0.2983(4) 0.072(3) Uani 1 1 d . . .
H39 H -0.1279 0.3863 0.2708 0.087 Uiso 1 1 calc R B .
C40 C -0.0589(4) 0.4778(13) 0.3004(4) 0.082(4) Uani 1 1 d . B .
H40 H -0.0523 0.5306 0.2737 0.099 Uiso 1 1 calc R . .
C32 C 0.1069(3) 0.5830(14) 0.3347(5) 0.035(3) Uani 0.507(9) 1 d PD B 1
H32A H 0.0999 0.6895 0.3158 0.042 Uiso 0.507(9) 1 calc PR B 1
H32B H 0.1216 0.6185 0.3662 0.042 Uiso 0.507(9) 1 calc PR B 1
C33 C 0.0602(3) 0.4778(16) 0.3338(5) 0.032(2) Uani 0.507(9) 1 d PD B 1
H33A H 0.0673 0.3733 0.3535 0.039 Uiso 0.507(9) 1 calc PR B 1
H33B H 0.0465 0.4383 0.3024 0.039 Uiso 0.507(9) 1 calc PR B 1
C34 C 0.0235(4) 0.5961(19) 0.3511(9) 0.062(6) Uani 0.507(9) 1 d PD B 1
H34A H 0.0344 0.6218 0.3839 0.074 Uiso 0.507(9) 1 calc PR B 1
H34B H 0.0188 0.7076 0.3340 0.074 Uiso 0.507(9) 1 calc PR B 1
C32' C 0.1228(3) 0.5452(18) 0.3563(4) 0.035(3) Uani 0.493(9) 1 d PD B 2
H32C H 0.1475 0.5245 0.3843 0.042 Uiso 0.493(9) 1 calc PR B 2
H32D H 0.1204 0.6732 0.3515 0.042 Uiso 0.493(9) 1 calc PR B 2
C33' C 0.0737(3) 0.4791(19) 0.3646(5) 0.032(2) Uani 0.493(9) 1 d PD B 2
H33C H 0.0723 0.3515 0.3589 0.039 Uiso 0.493(9) 1 calc PR B 2
H33D H 0.0738 0.4959 0.3973 0.039 Uiso 0.493(9) 1 calc PR B 2
C34' C 0.0265(3) 0.559(3) 0.3375(9) 0.062(6) Uani 0.493(9) 1 d PD B 2
H34C H 0.0280 0.5512 0.3049 0.074 Uiso 0.493(9) 1 calc PR B 2
H34D H 0.0270 0.6850 0.3452 0.074 Uiso 0.493(9) 1 calc PR B 2
N6 N -0.01169(17) 0.5569(8) 0.09403(19) 0.0292(13) Uani 1 1 d . . .
H6A H -0.0205 0.5247 0.0644 0.035 Uiso 1 1 calc R . .
H6B H 0.0177 0.5106 0.1063 0.035 Uiso 1 1 calc R . .
H6C H -0.0101 0.6754 0.0960 0.035 Uiso 1 1 calc R . .
C51 C -0.0488(2) 0.4904(10) 0.1199(2) 0.0321(16) Uani 1 1 d . . .
H51A H -0.0366 0.5073 0.1529 0.038 Uiso 1 1 calc R . .
H51B H -0.0541 0.3637 0.1142 0.038 Uiso 1 1 calc R . .
C52 C -0.09711(19) 0.5891(8) 0.1048(2) 0.0258(13) Uani 1 1 d . . .
H52A H -0.1079 0.5780 0.0714 0.031 Uiso 1 1 calc R . .
H52B H -0.0918 0.7149 0.1120 0.031 Uiso 1 1 calc R . .
C53 C -0.13794(19) 0.5197(9) 0.1283(2) 0.0292(14) Uani 1 1 d . . .
H53A H -0.1427 0.3930 0.1221 0.035 Uiso 1 1 calc R . .
H53B H -0.1281 0.5359 0.1616 0.035 Uiso 1 1 calc R . .
C54 C -0.18656(19) 0.6181(9) 0.1104(2) 0.0296(15) Uani 1 1 d . . .
H54A H -0.1808 0.7456 0.1137 0.036 Uiso 1 1 calc R . .
H54B H -0.1977 0.5929 0.0776 0.036 Uiso 1 1 calc R . .
C55 C -0.22680(19) 0.5668(9) 0.1356(2) 0.0281(14) Uani 1 1 d . . .
C56 C -0.2229(2) 0.6066(10) 0.1822(3) 0.0356(17) Uani 1 1 d . . .
H56 H -0.1952 0.6679 0.1978 0.043 Uiso 1 1 calc R . .
C57 C -0.2585(2) 0.5585(10) 0.2059(3) 0.0381(16) Uani 1 1 d . . .
H57 H -0.2549 0.5882 0.2371 0.046 Uiso 1 1 calc R . .
C58 C -0.3005(2) 0.4644(10) 0.1834(3) 0.0393(17) Uani 1 1 d . . .
H58 H -0.3247 0.4305 0.1994 0.047 Uiso 1 1 calc R . .
C59 C -0.3050(2) 0.4232(10) 0.1369(3) 0.043(2) Uani 1 1 d . . .
H59 H -0.3327 0.3615 0.1215 0.052 Uiso 1 1 calc R . .
C60 C -0.2694(2) 0.4717(9) 0.1133(3) 0.0318(15) Uani 1 1 d . . .
H60 H -0.2732 0.4419 0.0821 0.038 Uiso 1 1 calc R . .
N5 N 0.08911(16) 0.0055(8) 0.20406(17) 0.0238(12) Uani 1 1 d . . .
H5A H 0.0957 0.0611 0.1793 0.029 Uiso 1 1 calc R . .
H5B H 0.0864 -0.1113 0.1985 0.029 Uiso 1 1 calc R . .
H5C H 0.1134 0.0254 0.2285 0.029 Uiso 1 1 calc R . .
C41 C 0.0412(2) 0.0753(10) 0.2141(2) 0.0329(16) Uani 1 1 d . . .
H41A H 0.0443 0.2023 0.2204 0.039 Uiso 1 1 calc R . .
H41B H 0.0150 0.0582 0.1870 0.039 Uiso 1 1 calc R . .
C42 C 0.02800(17) -0.0189(10) 0.2549(2) 0.0312(16) Uani 1 1 d . . .
H42A H 0.0498 0.0202 0.2833 0.037 Uiso 1 1 calc R . .
H42B H 0.0322 -0.1466 0.2519 0.037 Uiso 1 1 calc R . .
C43 C -0.02603(19) 0.0224(12) 0.2574(2) 0.0382(18) Uani 1 1 d . . .
H43A H -0.0323 0.1487 0.2517 0.046 Uiso 1 1 calc R . .
H43B H -0.0310 -0.0042 0.2883 0.046 Uiso 1 1 calc R . .
C44 C -0.06374(19) -0.0876(10) 0.2212(3) 0.0345(16) Uani 1 1 d . . .
H44A H -0.0568 -0.0692 0.1906 0.041 Uiso 1 1 calc R . .
H44B H -0.0593 -0.2136 0.2286 0.041 Uiso 1 1 calc R . .
C45 C -0.1162(2) -0.0375(10) 0.2204(3) 0.0339(16) Uani 1 1 d . . .
C46 C -0.1392(2) -0.0796(10) 0.2570(3) 0.0389(18) Uani 1 1 d . . .
H46 H -0.1218 -0.1461 0.2817 0.047 Uiso 1 1 calc R . .
C47 C -0.1868(2) -0.0265(11) 0.2581(3) 0.0422(18) Uani 1 1 d . . .
H47 H -0.2008 -0.0520 0.2835 0.051 Uiso 1 1 calc R . .
C48 C -0.2138(2) 0.0681(10) 0.2192(3) 0.0413(19) Uani 1 1 d . . .
H48 H -0.2463 0.1024 0.2185 0.050 Uiso 1 1 calc R . .
C49 C -0.1917(2) 0.1086(10) 0.1828(3) 0.047(2) Uani 1 1 d . . .
H49 H -0.2092 0.1727 0.1577 0.057 Uiso 1 1 calc R . .
C50 C -0.1437(2) 0.0558(10) 0.1827(3) 0.0424(18) Uani 1 1 d . . .
H50 H -0.1296 0.0827 0.1573 0.051 Uiso 1 1 calc R . .
N7 N -0.10003(17) 0.0113(8) -0.01568(17) 0.0247(11) Uani 1 1 d . . .
H7A H -0.1104 0.0615 -0.0434 0.030 Uiso 1 1 calc R . .
H7B H -0.0868 -0.0949 -0.0192 0.030 Uiso 1 1 calc R . .
H7C H -0.0774 0.0808 0.0017 0.030 Uiso 1 1 calc R . .
C61 C -0.1429(2) -0.0117(9) 0.0077(2) 0.0287(14) Uani 1 1 d . . .
H61A H -0.1313 -0.0595 0.0387 0.034 Uiso 1 1 calc R . .
H61B H -0.1661 -0.0965 -0.0097 0.034 Uiso 1 1 calc R . .
C62 C -0.16902(19) 0.1650(8) 0.0110(2) 0.0259(13) Uani 1 1 d . . .
H62A H -0.1803 0.2121 -0.0201 0.031 Uiso 1 1 calc R . .
H62B H -0.1455 0.2494 0.0280 0.031 Uiso 1 1 calc R . .
C63 C -0.21345(19) 0.1501(9) 0.0349(3) 0.0324(16) Uani 1 1 d . . .
H63A H -0.2022 0.1019 0.0658 0.039 Uiso 1 1 calc R . .
H63B H -0.2264 0.2687 0.0381 0.039 Uiso 1 1 calc R . .
C64 C -0.25514(19) 0.0323(9) 0.0087(2) 0.0286(14) Uani 1 1 d . . .
H64A H -0.2652 0.0760 -0.0229 0.034 Uiso 1 1 calc R . .
H64B H -0.2429 -0.0884 0.0072 0.034 Uiso 1 1 calc R . .
C65 C -0.2994(2) 0.0287(9) 0.0310(2) 0.0290(14) Uani 1 1 d . . .
C66 C -0.2976(2) -0.0663(10) 0.0715(3) 0.0348(17) Uani 1 1 d . . .
H66 H -0.2686 -0.1250 0.0849 0.042 Uiso 1 1 calc R . .
C67 C -0.3377(2) -0.0766(10) 0.0925(2) 0.0329(16) Uani 1 1 d . . .
H67 H -0.3358 -0.1451 0.1192 0.040 Uiso 1 1 calc R . .
C68 C -0.3813(2) 0.0155(11) 0.0739(2) 0.0377(17) Uani 1 1 d . . .
H68 H -0.4084 0.0111 0.0880 0.045 Uiso 1 1 calc R . .
C69 C -0.3826(2) 0.1129(10) 0.0339(3) 0.0367(17) Uani 1 1 d . . .
H69 H -0.4111 0.1763 0.0214 0.044 Uiso 1 1 calc R . .
C70 C -0.3429(2) 0.1201(9) 0.0116(3) 0.0349(17) Uani 1 1 d . . .
H70 H -0.3451 0.1847 -0.0157 0.042 Uiso 1 1 calc R . .
N10 N 0.38169(16) 0.0562(8) 0.31137(17) 0.0237(11) Uani 1 1 d . . .
H10A H 0.3541 0.0577 0.2897 0.028 Uiso 1 1 calc R . .
H10B H 0.3899 0.1673 0.3206 0.028 Uiso 1 1 calc R . .
H10C H 0.3769 -0.0081 0.3355 0.028 Uiso 1 1 calc R . .
C91 C 0.4227(2) -0.0254(9) 0.2917(2) 0.0264(14) Uani 1 1 d . . .
H91A H 0.4537 -0.0132 0.3139 0.032 Uiso 1 1 calc R . .
H91B H 0.4163 -0.1517 0.2862 0.032 Uiso 1 1 calc R . .
C92 C 0.4265(2) 0.0641(11) 0.2474(2) 0.0322(16) Uani 1 1 d . . .
H92A H 0.4246 0.1924 0.2510 0.039 Uiso 1 1 calc R . .
H92B H 0.3991 0.0273 0.2231 0.039 Uiso 1 1 calc R . .
C93 C 0.4754(2) 0.0159(11) 0.2334(2) 0.0328(16) Uani 1 1 d . . .
H93A H 0.4819 -0.1104 0.2390 0.039 Uiso 1 1 calc R . .
H93B H 0.4723 0.0375 0.2005 0.039 Uiso 1 1 calc R . .
C94 C 0.5185(2) 0.1212(10) 0.2598(3) 0.0341(16) Uani 1 1 d . . .
H94A H 0.5188 0.1133 0.2928 0.041 Uiso 1 1 calc R . .
H94B H 0.5143 0.2457 0.2509 0.041 Uiso 1 1 calc R . .
C95 C 0.5682(2) 0.0556(9) 0.2511(2) 0.0305(14) Uani 1 1 d . . .
C96 C 0.5865(2) 0.1185(10) 0.2131(3) 0.0327(16) Uani 1 1 d . . .
H96 H 0.5690 0.2035 0.1933 0.039 Uiso 1 1 calc R . .
C97 C 0.6310(2) 0.0529(10) 0.2052(3) 0.0376(17) Uani 1 1 d . . .
H97 H 0.6434 0.0960 0.1802 0.045 Uiso 1 1 calc R . .
C98 C 0.6574(2) -0.0756(10) 0.2339(3) 0.044(2) Uani 1 1 d . . .
H98 H 0.6868 -0.1203 0.2276 0.053 Uiso 1 1 calc R . .
C99 C 0.6404(3) -0.1356(11) 0.2710(3) 0.050(2) Uani 1 1 d . . .
H99 H 0.6581 -0.2209 0.2905 0.060 Uiso 1 1 calc R . .
C100 C 0.5965(3) -0.0702(10) 0.2799(3) 0.0413(18) Uani 1 1 d . . .
H100 H 0.5855 -0.1113 0.3058 0.050 Uiso 1 1 calc R . .
N9 N 0.28315(16) 0.5164(8) 0.21412(17) 0.0238(11) Uani 1 1 d . . .
H9A H 0.2560 0.5309 0.1922 0.029 Uiso 1 1 calc R . .
H9B H 0.2800 0.5764 0.2395 0.029 Uiso 1 1 calc R . .
H9C H 0.2874 0.4010 0.2209 0.029 Uiso 1 1 calc R . .
C81 C 0.3267(2) 0.5851(9) 0.1971(2) 0.0263(14) Uani 1 1 d . . .
H81A H 0.3563 0.5631 0.2204 0.032 Uiso 1 1 calc R . .
H81B H 0.3234 0.7131 0.1927 0.032 Uiso 1 1 calc R . .
C82 C 0.33237(19) 0.4986(11) 0.1515(2) 0.0337(17) Uani 1 1 d . . .
H82A H 0.3062 0.5405 0.1267 0.040 Uiso 1 1 calc R . .
H82B H 0.3290 0.3703 0.1539 0.040 Uiso 1 1 calc R . .
C83 C 0.3825(2) 0.5412(12) 0.1393(2) 0.0339(16) Uani 1 1 d . . .
H83A H 0.3901 0.6661 0.1458 0.041 Uiso 1 1 calc R . .
H83B H 0.3801 0.5225 0.1063 0.041 Uiso 1 1 calc R . .
C84 C 0.4248(2) 0.4265(11) 0.1663(3) 0.0398(19) Uani 1 1 d . . .
H84A H 0.4275 0.4463 0.1993 0.048 Uiso 1 1 calc R . .
H84B H 0.4170 0.3015 0.1600 0.048 Uiso 1 1 calc R . .
C85 C 0.4733(2) 0.4666(9) 0.1539(2) 0.0297(15) Uani 1 1 d . . .
C86 C 0.4853(2) 0.4004(10) 0.1132(2) 0.0343(16) Uani 1 1 d . . .
H86 H 0.4629 0.3292 0.0932 0.041 Uiso 1 1 calc R . .
C87 C 0.5300(3) 0.4405(11) 0.1028(3) 0.0410(18) Uani 1 1 d . . .
H87 H 0.5380 0.3920 0.0762 0.049 Uiso 1 1 calc R . .
C88 C 0.5637(2) 0.5505(12) 0.1306(3) 0.051(2) Uani 1 1 d . . .
H88 H 0.5934 0.5790 0.1223 0.061 Uiso 1 1 calc R . .
C89 C 0.5527(2) 0.6172(11) 0.1706(3) 0.050(2) Uani 1 1 d . . .
H89 H 0.5751 0.6908 0.1898 0.060 Uiso 1 1 calc R . .
C90 C 0.5084(2) 0.5756(10) 0.1824(3) 0.0394(18) Uani 1 1 d . . .
H90 H 0.5016 0.6204 0.2099 0.047 Uiso 1 1 calc R . .
N8 N 0.18955(17) 0.0617(8) 0.11557(17) 0.0256(12) Uani 1 1 d . . .
H8A H 0.1630 0.0547 0.0928 0.031 Uiso 1 1 calc R . .
H8B H 0.1948 0.1750 0.1242 0.031 Uiso 1 1 calc R . .
H8C H 0.1848 -0.0030 0.1396 0.031 Uiso 1 1 calc R . .
C71 C 0.2337(2) -0.0087(9) 0.0988(2) 0.0270(14) Uani 1 1 d . . .
H71A H 0.2292 -0.1352 0.0922 0.032 Uiso 1 1 calc R . .
H71B H 0.2629 0.0056 0.1231 0.032 Uiso 1 1 calc R . .
C72 C 0.2411(2) 0.0873(9) 0.0556(2) 0.0264(14) Uani 1 1 d . . .
H72A H 0.2410 0.2150 0.0611 0.032 Uiso 1 1 calc R . .
H72B H 0.2136 0.0603 0.0303 0.032 Uiso 1 1 calc R . .
C73 C 0.28942(19) 0.0369(11) 0.0407(2) 0.0333(15) Uani 1 1 d . . .
H73A H 0.2932 -0.0918 0.0419 0.040 Uiso 1 1 calc R . .
H73B H 0.2876 0.0743 0.0088 0.040 Uiso 1 1 calc R . .
C74 C 0.3346(2) 0.1228(11) 0.0716(3) 0.0414(19) Uani 1 1 d . . .
H74A H 0.3367 0.0836 0.1034 0.050 Uiso 1 1 calc R . .
H74B H 0.3304 0.2514 0.0709 0.050 Uiso 1 1 calc R . .
C75 C 0.3831(2) 0.0771(10) 0.0567(3) 0.0335(16) Uani 1 1 d . . .
C76 C 0.39423(19) 0.1502(10) 0.0172(3) 0.0313(16) Uani 1 1 d . . .
H76 H 0.3718 0.2276 -0.0007 0.038 Uiso 1 1 calc R . .
C77 C 0.4380(2) 0.1112(10) 0.0035(3) 0.0341(17) Uani 1 1 d . . .
H77 H 0.4449 0.1609 -0.0234 0.041 Uiso 1 1 calc R . .
C78 C 0.4716(2) -0.0038(11) 0.0308(3) 0.048(2) Uani 1 1 d . . .
H78 H 0.5010 -0.0309 0.0217 0.058 Uiso 1 1 calc R . .
C79 C 0.4624(3) -0.0758(12) 0.0695(3) 0.053(2) Uani 1 1 d . . .
H79 H 0.4852 -0.1524 0.0873 0.063 Uiso 1 1 calc R . .
C80 C 0.4184(3) -0.0352(11) 0.0832(3) 0.0420(19) Uani 1 1 d . . .
H80 H 0.4124 -0.0837 0.1106 0.050 Uiso 1 1 calc R . .
N3 N 0.29187(14) 0.9970(7) 0.40930(19) 0.0227(12) Uani 1 1 d . . .
H3A H 0.2846 1.0455 0.3811 0.027 Uiso 1 1 calc R . .
H3B H 0.2790 0.8879 0.4084 0.027 Uiso 1 1 calc R . .
H3C H 0.3245 0.9903 0.4187 0.027 Uiso 1 1 calc R . .
C21 C 0.27069(19) 1.1116(9) 0.4429(2) 0.0235(13) Uani 1 1 d . . .
H21A H 0.2878 1.2252 0.4470 0.028 Uiso 1 1 calc R . .
H21B H 0.2758 1.0528 0.4729 0.028 Uiso 1 1 calc R . .
C22 C 0.21584(18) 1.1433(9) 0.4251(2) 0.0277(14) Uani 1 1 d . . .
H22A H 0.2096 1.1531 0.3915 0.033 Uiso 1 1 calc R . .
H22B H 0.2070 1.2565 0.4372 0.033 Uiso 1 1 calc R . .
C23 C 0.1823(2) 0.9975(9) 0.4382(2) 0.0322(15) Uani 1 1 d . . .
H23A H 0.1874 0.9892 0.4718 0.039 Uiso 1 1 calc R . .
H23B H 0.1909 0.8833 0.4265 0.039 Uiso 1 1 calc R . .
C24 C 0.1275(2) 1.0388(10) 0.4179(2) 0.0349(16) Uani 1 1 d . . .
H24A H 0.1220 1.1646 0.4227 0.042 Uiso 1 1 calc R . .
H24B H 0.1215 1.0187 0.3847 0.042 Uiso 1 1 calc R . .
C25 C 0.0901(2) 0.9337(10) 0.4373(2) 0.0334(16) Uani 1 1 d . . .
C26 C 0.1010(2) 0.7903(11) 0.4673(3) 0.0399(17) Uani 1 1 d . . .
H26 H 0.1335 0.7509 0.4759 0.048 Uiso 1 1 calc R . .
C27 C 0.0645(2) 0.7048(12) 0.4848(3) 0.047(2) Uani 1 1 d . . .
H27 H 0.0727 0.6100 0.5054 0.057 Uiso 1 1 calc R . .
C28 C 0.0160(3) 0.7585(13) 0.4721(3) 0.059(3) Uani 1 1 d . . .
H28 H -0.0085 0.6995 0.4835 0.070 Uiso 1 1 calc R . .
C29 C 0.0046(3) 0.8976(13) 0.4428(4) 0.062(3) Uani 1 1 d . . .
H29 H -0.0280 0.9358 0.4350 0.075 Uiso 1 1 calc R . .
C30 C 0.0404(2) 0.9863(11) 0.4239(3) 0.048(2) Uani 1 1 d . . .
H30 H 0.0314 1.0787 0.4027 0.057 Uiso 1 1 calc R . .
N1 N 0.51755(14) 1.0193(7) 0.59588(17) 0.0215(11) Uani 1 1 d . . .
H1A H 0.5187 1.0803 0.5702 0.026 Uiso 1 1 calc R . .
H1B H 0.5124 0.9043 0.5889 0.026 Uiso 1 1 calc R . .
H1C H 0.5461 1.0315 0.6161 0.026 Uiso 1 1 calc R . .
C1 C 0.47698(19) 1.0883(9) 0.6166(2) 0.0234(13) Uani 1 1 d . . .
H1D H 0.4461 1.0776 0.5942 0.028 Uiso 1 1 calc R . .
H1E H 0.4826 1.2139 0.6238 0.028 Uiso 1 1 calc R . .
C2 C 0.4730(2) 0.9896(10) 0.6599(2) 0.0307(15) Uani 1 1 d . . .
H2A H 0.4957 1.0408 0.6861 0.037 Uiso 1 1 calc R . .
H2B H 0.4821 0.8657 0.6570 0.037 Uiso 1 1 calc R . .
C3 C 0.4191(2) 0.9994(10) 0.6688(2) 0.0341(16) Uani 1 1 d . . .
H3D H 0.4196 0.9741 0.7012 0.041 Uiso 1 1 calc R . .
H3E H 0.4061 1.1190 0.6621 0.041 Uiso 1 1 calc R . .
C4 C 0.38505(18) 0.8630(9) 0.6378(2) 0.0289(14) Uani 1 1 d . . .
H4D H 0.3887 0.8753 0.6058 0.035 Uiso 1 1 calc R . .
H4E H 0.3946 0.7426 0.6479 0.035 Uiso 1 1 calc R . .
C5 C 0.3321(2) 0.8947(10) 0.6407(2) 0.0312(15) Uani 1 1 d . . .
C6 C 0.3103(2) 0.8218(10) 0.6746(3) 0.0383(17) Uani 1 1 d . . .
H6 H 0.3285 0.7426 0.6957 0.046 Uiso 1 1 calc R . .
C7 C 0.2623(2) 0.8622(10) 0.6783(3) 0.0421(18) Uani 1 1 d . . .
H7 H 0.2491 0.8113 0.7019 0.051 Uiso 1 1 calc R . .
C8 C 0.2345(3) 0.9771(11) 0.6473(3) 0.053(2) Uani 1 1 d . . .
H8 H 0.2021 1.0024 0.6495 0.064 Uiso 1 1 calc R . .
C9 C 0.2546(2) 1.0554(12) 0.6129(3) 0.055(2) Uani 1 1 d . . .
H9 H 0.2361 1.1356 0.5922 0.066 Uiso 1 1 calc R . .
C10 C 0.3024(2) 1.0140(11) 0.6092(3) 0.0434(19) Uani 1 1 d . . .
H10 H 0.3154 1.0655 0.5856 0.052 Uiso 1 1 calc R . .
N2 N 0.40492(16) 0.5744(7) 0.50959(18) 0.0242(11) Uani 1 1 d . . .
H2C H 0.3965 0.5291 0.4811 0.029 Uiso 1 1 calc R . .
H2D H 0.4363 0.5474 0.5216 0.029 Uiso 1 1 calc R . .
H2E H 0.4014 0.6925 0.5083 0.029 Uiso 1 1 calc R . .
C11 C 0.3724(2) 0.4976(9) 0.5395(2) 0.0269(14) Uani 1 1 d . . .
H11A H 0.3871 0.5174 0.5719 0.032 Uiso 1 1 calc R . .
H11B H 0.3690 0.3700 0.5343 0.032 Uiso 1 1 calc R . .
C12 C 0.3208(2) 0.5874(9) 0.5276(2) 0.0265(14) Uani 1 1 d . . .
H12A H 0.3238 0.7102 0.5382 0.032 Uiso 1 1 calc R . .
H12B H 0.3095 0.5888 0.4941 0.032 Uiso 1 1 calc R . .
C13 C 0.2828(2) 0.4929(9) 0.5494(2) 0.0304(15) Uani 1 1 d . . .
H13A H 0.2939 0.4921 0.5829 0.036 Uiso 1 1 calc R . .
H13B H 0.2797 0.3701 0.5388 0.036 Uiso 1 1 calc R . .
C14 C 0.2315(2) 0.5863(11) 0.5366(3) 0.0421(19) Uani 1 1 d . . .
H14A H 0.2337 0.7044 0.5503 0.051 Uiso 1 1 calc R . .
H14B H 0.2222 0.5998 0.5031 0.051 Uiso 1 1 calc R . .
C15 C 0.1927(2) 0.4797(9) 0.5536(2) 0.0325(15) Uani 1 1 d . . .
C16 C 0.1847(2) 0.4948(13) 0.5974(3) 0.054(2) Uani 1 1 d . . .
H16 H 0.2026 0.5784 0.6175 0.064 Uiso 1 1 calc R . .
C17 C 0.1508(3) 0.3892(15) 0.6127(3) 0.063(3) Uani 1 1 d . . .
H17 H 0.1462 0.4019 0.6430 0.075 Uiso 1 1 calc R . .
C18 C 0.1236(2) 0.2647(11) 0.5839(3) 0.048(2) Uani 1 1 d . . .
H18 H 0.1012 0.1910 0.5946 0.057 Uiso 1 1 calc R . .
C19 C 0.1299(3) 0.2522(13) 0.5399(3) 0.059(3) Uani 1 1 d . . .
H19 H 0.1110 0.1714 0.5198 0.071 Uiso 1 1 calc R . .
C20 C 0.1639(2) 0.3564(13) 0.5242(3) 0.053(2) Uani 1 1 d . . .
H20 H 0.1677 0.3449 0.4937 0.064 Uiso 1 1 calc R . .
Cu2 Cu 0.33189(2) 0.53166(10) 0.35932(2) 0.01883(16) Uani 1 1 d . . .
Cl5 Cl 0.37373(5) 0.3409(2) 0.41388(5) 0.0231(3) Uani 1 1 d . . .
Cl6 Cl 0.39034(5) 0.4879(2) 0.31441(5) 0.0231(3) Uani 1 1 d . . .
Cl7 Cl 0.29549(4) 0.7449(2) 0.30858(5) 0.0208(3) Uani 1 1 d . . .
Cl8 Cl 0.27069(4) 0.5727(2) 0.40163(5) 0.0210(3) Uani 1 1 d . . .
Cu1 Cu 0.44337(2) 0.04621(12) 0.45516(3) 0.01972(16) Uani 1 1 d . . .
Cl1 Cl 0.48736(4) 0.2577(2) 0.50287(5) 0.0217(3) Uani 1 1 d . . .
Cl2 Cl 0.49585(4) 0.0853(2) 0.40423(5) 0.0229(3) Uani 1 1 d . . .
Cl3 Cl 0.40012(4) -0.1678(2) 0.40745(5) 0.0219(3) Uani 1 1 d . . .
Cl4 Cl 0.39175(4) 0.0046(2) 0.50573(5) 0.0232(3) Uani 1 1 d . . .
Cu3 Cu 0.23316(2) 0.03368(10) 0.26049(2) 0.01893(15) Uani 1 1 d . . .
Cl9 Cl 0.27166(5) 0.2374(2) 0.31389(5) 0.0209(3) Uani 1 1 d . . .
Cl10 Cl 0.29315(4) 0.0807(2) 0.21735(5) 0.0207(3) Uani 1 1 d . . .
Cl11 Cl 0.19693(4) -0.1773(2) 0.20833(5) 0.0199(3) Uani 1 1 d . . .
Cl12 Cl 0.17262(4) -0.0099(2) 0.30250(5) 0.0213(3) Uani 1 1 d . . .
Cu4 Cu 0.13531(2) 0.53389(11) 0.15872(2) 0.01839(15) Uani 1 1 d . . .
Cl13 Cl 0.17395(4) 0.3264(2) 0.21083(5) 0.0208(3) Uani 1 1 d . . .
Cl14 Cl 0.19629(4) 0.4968(2) 0.11558(5) 0.0212(3) Uani 1 1 d . . .
Cl15 Cl 0.10013(5) 0.7482(2) 0.10743(5) 0.0218(3) Uani 1 1 d . . .
Cl16 Cl 0.07352(5) 0.5726(2) 0.19913(5) 0.0229(3) Uani 1 1 d . . .
Cu5 Cu 0.04155(2) 0.03246(11) 0.05560(2) 0.01909(15) Uani 1 1 d . . .
Cl17 Cl 0.07524(5) 0.24279(19) 0.10982(5) 0.0205(3) Uani 1 1 d . . .
Cl18 Cl 0.10640(4) 0.0729(2) 0.01920(5) 0.0217(3) Uani 1 1 d . . .
Cl19 Cl 0.01063(4) -0.1800(2) 0.00051(5) 0.0218(3) Uani 1 1 d . . .
Cl20 Cl -0.02451(4) -0.0038(2) 0.09021(5) 0.0238(3) Uani 1 1 d . . .


_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
N4 C31 1.477(7) . ?
N4 H4A 0.8900 . ?
N4 H4B 0.8900 . ?
N4 H4C 0.8900 . ?
C31 C32 1.496(5) . ?
C31 C32' 1.520(5) . ?
C31 H31C 0.9700 . ?
C31 H31D 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C35 C36 1.395(15) . ?
C35 C40 1.413(13) . ?
C35 C34 1.510(5) . ?
C35 C34' 1.517(5) . ?
C36 C37 1.385(12) . ?
C36 H36 0.9300 . ?
C37 C38 1.371(14) . ?
C37 H37 0.9300 . ?
C38 C39 1.336(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.412(13) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C32 C33 1.511(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.512(5) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C32' C33' 1.512(5) . ?
C32' H32C 0.9700 . ?
C32' H32D 0.9700 . ?
C33' C34' 1.507(5) . ?
C33' H33C 0.9700 . ?
C33' H33D 0.9700 . ?
C34' H34C 0.9700 . ?
C34' H34D 0.9700 . ?
N6 C51 1.484(9) . ?
N6 H6A 0.8900 . ?
N6 H6B 0.8900 . ?
N6 H6C 0.8900 . ?
C51 C52 1.512(8) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.531(8) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C54 1.530(7) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C55 1.508(9) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.386(10) . ?
C55 C60 1.418(8) . ?
C56 C57 1.368(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.404(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.383(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.365(10) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
N5 C41 1.508(8) . ?
N5 H5A 0.8900 . ?
N5 H5B 0.8900 . ?
N5 H5C 0.8900 . ?
C41 C42 1.503(10) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 C43 1.542(7) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C43 C44 1.563(9) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 C45 1.495(8) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C45 C46 1.395(10) . ?
C45 C50 1.397(10) . ?
C46 C47 1.383(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.420(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.375(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.386(9) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
N7 C61 1.499(8) . ?
N7 H7A 0.8900 . ?
N7 H7B 0.8900 . ?
N7 H7C 0.8900 . ?
C61 C62 1.520(8) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 C63 1.540(8) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 C64 1.530(8) . ?
C63 H63A 0.9700 . ?
C63 H63B 0.9700 . ?
C64 C65 1.503(8) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 C66 1.379(10) . ?
C65 C70 1.400(8) . ?
C66 C67 1.379(10) . ?
C66 H66 0.9300 . ?
C67 C68 1.400(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.379(10) . ?
C68 H68 0.9300 . ?
C69 C70 1.392(10) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
N10 C91 1.503(8) . ?
N10 H10A 0.8900 . ?
N10 H10B 0.8900 . ?
N10 H10C 0.8900 . ?
C91 C92 1.490(9) . ?
C91 H91A 0.9700 . ?
C91 H91B 0.9700 . ?
C92 C93 1.536(8) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C94 1.506(8) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 C95 1.530(9) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C100 1.395(10) . ?
C95 C96 1.399(10) . ?
C96 C97 1.388(8) . ?
C96 H96 0.9300 . ?
C97 C98 1.385(11) . ?
C97 H97 0.9300 . ?
C98 C99 1.352(12) . ?
C98 H98 0.9300 . ?
C99 C100 1.383(10) . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
N9 C81 1.488(7) . ?
N9 H9A 0.8900 . ?
N9 H9B 0.8900 . ?
N9 H9C 0.8900 . ?
C81 C82 1.525(9) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C83 1.535(8) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C83 C84 1.536(9) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C84 C85 1.490(8) . ?
C84 H84A 0.9700 . ?
C84 H84B 0.9700 . ?
C85 C86 1.398(10) . ?
C85 C90 1.408(9) . ?
C86 C87 1.367(10) . ?
C86 H86 0.9300 . ?
C87 C88 1.380(11) . ?
C87 H87 0.9300 . ?
C88 C89 1.370(12) . ?
C88 H88 0.9300 . ?
C89 C90 1.374(10) . ?
C89 H89 0.9300 . ?
C90 H90 0.9300 . ?
N8 C71 1.502(8) . ?
N8 H8A 0.8900 . ?
N8 H8B 0.8900 . ?
N8 H8C 0.8900 . ?
C71 C72 1.512(9) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 C73 1.535(8) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.529(8) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.531(9) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.377(10) . ?
C75 C80 1.400(10) . ?
C76 C77 1.383(8) . ?
C76 H76 0.9300 . ?
C77 C78 1.394(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.331(12) . ?
C78 H78 0.9300 . ?
C79 C80 1.392(12) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
N3 C21 1.515(8) . ?
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 H3C 0.8900 . ?
C21 C22 1.519(7) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.533(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.542(8) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.502(10) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.385(10) . ?
C25 C30 1.407(9) . ?
C26 C27 1.383(10) . ?
C26 H26 0.9300 . ?
C27 C28 1.375(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.347(13) . ?
C28 H28 0.9300 . ?
C29 C30 1.399(12) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
N1 C1 1.476(7) . ?
N1 H1A 0.8900 . ?
N1 H1B 0.8900 . ?
N1 H1C 0.8900 . ?
C1 C2 1.497(9) . ?
C1 H1D 0.9700 . ?
C1 H1E 0.9700 . ?
C2 C3 1.567(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.554(8) . ?
C3 H3D 0.9700 . ?
C3 H3E 0.9700 . ?
C4 C5 1.503(7) . ?
C4 H4D 0.9700 . ?
C4 H4E 0.9700 . ?
C5 C6 1.380(10) . ?
C5 C10 1.421(9) . ?
C6 C7 1.388(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.370(11) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.382(9) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
N2 C11 1.496(8) . ?
N2 H2C 0.8900 . ?
N2 H2D 0.8900 . ?
N2 H2E 0.8900 . ?
C11 C12 1.550(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.515(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.557(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.505(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.356(11) . ?
C15 C20 1.399(10) . ?
C16 C17 1.371(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.345(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.372(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
Cu2 Cl7 2.2756(16) . ?
Cu2 Cl5 2.2797(16) . ?
Cu2 Cl6 2.3115(16) . ?
Cu2 Cl8 2.3181(15) . ?
Cu1 Cl4 2.2848(16) . ?
Cu1 Cl1 2.2936(15) . ?
Cu1 Cl3 2.2986(16) . ?
Cu1 Cl2 2.3089(16) . ?
Cu3 Cl11 2.2865(16) . ?
Cu3 Cl9 2.2907(16) . ?
Cu3 Cl12 2.2993(15) . ?
Cu3 Cl10 2.3136(16) . ?
Cu4 Cl15 2.2805(16) . ?
Cu4 Cl13 2.2884(16) . ?
Cu4 Cl16 2.2918(16) . ?
Cu4 Cl14 2.3259(15) . ?
Cu5 Cl20 2.2831(15) . ?
Cu5 Cl18 2.2903(15) . ?
Cu5 Cl17 2.2995(15) . ?
Cu5 Cl19 2.3076(16) . ?

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
C31 N4 H4A 109.5 . . ?
C31 N4 H4B 109.5 . . ?
H4A N4 H4B 109.5 . . ?
C31 N4 H4C 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
N4 C31 C32 113.4(6) . . ?
N4 C31 C32' 112.4(6) . . ?
C32 C31 C32' 28.7(6) . . ?
N4 C31 H31C 109.1 . . ?
C32 C31 H31C 129.7 . . ?
C32' C31 H31C 109.1 . . ?
N4 C31 H31D 109.1 . . ?
C32 C31 H31D 82.5 . . ?
C32' C31 H31D 109.1 . . ?
H31C C31 H31D 107.9 . . ?
N4 C31 H31A 108.9 . . ?
C32 C31 H31A 108.9 . . ?
C32' C31 H31A 83.1 . . ?
H31C C31 H31A 29.3 . . ?
H31D C31 H31A 131.1 . . ?
N4 C31 H31B 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C32' C31 H31B 130.8 . . ?
H31C C31 H31B 80.5 . . ?
H31D C31 H31B 29.7 . . ?
H31A C31 H31B 107.7 . . ?
C36 C35 C40 116.3(8) . . ?
C36 C35 C34 116.5(13) . . ?
C40 C35 C34 126.6(14) . . ?
C36 C35 C34' 128.1(10) . . ?
C40 C35 C34' 114.8(12) . . ?
C34 C35 C34' 19.3(14) . . ?
C37 C36 C35 122.2(9) . . ?
C37 C36 H36 118.9 . . ?
C35 C36 H36 118.9 . . ?
C38 C37 C36 118.9(11) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
C39 C38 C37 122.4(9) . . ?
C39 C38 H38 118.8 . . ?
C37 C38 H38 118.8 . . ?
C38 C39 C40 119.2(9) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C39 C40 C35 120.9(11) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.5 . . ?
C31 C32 C33 106.7(7) . . ?
C31 C32 H32A 110.4 . . ?
C33 C32 H32A 110.4 . . ?
C31 C32 H32B 110.4 . . ?
C33 C32 H32B 110.4 . . ?
H32A C32 H32B 108.6 . . ?
C32 C33 C34 108.7(7) . . ?
C32 C33 H33A 110.0 . . ?
C34 C33 H33A 110.0 . . ?
C32 C33 H33B 110.0 . . ?
C34 C33 H33B 110.0 . . ?
H33A C33 H33B 108.3 . . ?
C35 C34 C33 103.8(7) . . ?
C35 C34 H34A 111.0 . . ?
C33 C34 H34A 111.0 . . ?
C35 C34 H34B 111.0 . . ?
C33 C34 H34B 111.0 . . ?
H34A C34 H34B 109.0 . . ?
C33' C32' C31 117.0(8) . . ?
C33' C32' H32C 108.1 . . ?
C31 C32' H32C 108.1 . . ?
C33' C32' H32D 108.1 . . ?
C31 C32' H32D 108.0 . . ?
H32C C32' H32D 107.3 . . ?
C34' C33' C32' 119.5(8) . . ?
C34' C33' H33C 107.4 . . ?
C32' C33' H33C 107.4 . . ?
C34' C33' H33D 107.4 . . ?
C32' C33' H33D 107.4 . . ?
H33C C33' H33D 107.0 . . ?
C33' C34' C35 121.0(9) . . ?
C33' C34' H34C 107.1 . . ?
C35 C34' H34C 107.1 . . ?
C33' C34' H34D 107.1 . . ?
C35 C34' H34D 107.1 . . ?
H34C C34' H34D 106.8 . . ?
C51 N6 H6A 109.5 . . ?
C51 N6 H6B 109.5 . . ?
H6A N6 H6B 109.5 . . ?
C51 N6 H6C 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
N6 C51 C52 110.4(5) . . ?
N6 C51 H51A 109.6 . . ?
C52 C51 H51A 109.6 . . ?
N6 C51 H51B 109.6 . . ?
C52 C51 H51B 109.6 . . ?
H51A C51 H51B 108.1 . . ?
C51 C52 C53 113.0(5) . . ?
C51 C52 H52A 109.0 . . ?
C53 C52 H52A 109.0 . . ?
C51 C52 H52B 109.0 . . ?
C53 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C54 C53 C52 111.0(5) . . ?
C54 C53 H53A 109.4 . . ?
C52 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C52 C53 H53B 109.4 . . ?
H53A C53 H53B 108.0 . . ?
C55 C54 C53 113.2(5) . . ?
C55 C54 H54A 108.9 . . ?
C53 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C53 C54 H54B 108.9 . . ?
H54A C54 H54B 107.8 . . ?
C56 C55 C60 117.0(6) . . ?
C56 C55 C54 121.0(6) . . ?
C60 C55 C54 121.9(6) . . ?
C57 C56 C55 122.0(6) . . ?
C57 C56 H56 119.0 . . ?
C55 C56 H56 119.0 . . ?
C56 C57 C58 120.3(7) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C59 C58 C57 118.6(6) . . ?
C59 C58 H58 120.7 . . ?
C57 C58 H58 120.7 . . ?
C60 C59 C58 121.0(6) . . ?
C60 C59 H59 119.5 . . ?
C58 C59 H59 119.5 . . ?
C59 C60 C55 121.1(7) . . ?
C59 C60 H60 119.4 . . ?
C55 C60 H60 119.4 . . ?
C41 N5 H5A 109.5 . . ?
C41 N5 H5B 109.5 . . ?
H5A N5 H5B 109.5 . . ?
C41 N5 H5C 109.5 . . ?
H5A N5 H5C 109.5 . . ?
H5B N5 H5C 109.5 . . ?
C42 C41 N5 111.2(5) . . ?
C42 C41 H41A 109.4 . . ?
N5 C41 H41A 109.4 . . ?
C42 C41 H41B 109.4 . . ?
N5 C41 H41B 109.4 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 109.9(5) . . ?
C41 C42 H42A 109.7 . . ?
C43 C42 H42A 109.7 . . ?
C41 C42 H42B 109.7 . . ?
C43 C42 H42B 109.7 . . ?
H42A C42 H42B 108.2 . . ?
C42 C43 C44 112.4(5) . . ?
C42 C43 H43A 109.1 . . ?
C44 C43 H43A 109.1 . . ?
C42 C43 H43B 109.1 . . ?
C44 C43 H43B 109.1 . . ?
H43A C43 H43B 107.9 . . ?
C45 C44 C43 112.9(6) . . ?
C45 C44 H44A 109.0 . . ?
C43 C44 H44A 109.0 . . ?
C45 C44 H44B 109.0 . . ?
C43 C44 H44B 109.0 . . ?
H44A C44 H44B 107.8 . . ?
C46 C45 C50 117.9(6) . . ?
C46 C45 C44 121.7(6) . . ?
C50 C45 C44 120.4(6) . . ?
C47 C46 C45 122.7(7) . . ?
C47 C46 H46 118.7 . . ?
C45 C46 H46 118.7 . . ?
C46 C47 C48 118.2(7) . . ?
C46 C47 H47 120.9 . . ?
C48 C47 H47 120.9 . . ?
C49 C48 C47 119.5(6) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C48 C49 C50 121.3(7) . . ?
C48 C49 H49 119.3 . . ?
C50 C49 H49 119.3 . . ?
C49 C50 C45 120.4(7) . . ?
C49 C50 H50 119.8 . . ?
C45 C50 H50 119.8 . . ?
C61 N7 H7A 109.5 . . ?
C61 N7 H7B 109.5 . . ?
H7A N7 H7B 109.5 . . ?
C61 N7 H7C 109.5 . . ?
H7A N7 H7C 109.5 . . ?
H7B N7 H7C 109.5 . . ?
N7 C61 C62 111.1(5) . . ?
N7 C61 H61A 109.4 . . ?
C62 C61 H61A 109.4 . . ?
N7 C61 H61B 109.4 . . ?
C62 C61 H61B 109.4 . . ?
H61A C61 H61B 108.0 . . ?
C61 C62 C63 113.5(5) . . ?
C61 C62 H62A 108.9 . . ?
C63 C62 H62A 108.9 . . ?
C61 C62 H62B 108.9 . . ?
C63 C62 H62B 108.9 . . ?
H62A C62 H62B 107.7 . . ?
C64 C63 C62 113.7(6) . . ?
C64 C63 H63A 108.8 . . ?
C62 C63 H63A 108.8 . . ?
C64 C63 H63B 108.8 . . ?
C62 C63 H63B 108.8 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 C63 112.8(5) . . ?
C65 C64 H64A 109.0 . . ?
C63 C64 H64A 109.0 . . ?
C65 C64 H64B 109.0 . . ?
C63 C64 H64B 109.0 . . ?
H64A C64 H64B 107.8 . . ?
C66 C65 C70 118.7(6) . . ?
C66 C65 C64 119.9(6) . . ?
C70 C65 C64 121.4(6) . . ?
C67 C66 C65 121.8(6) . . ?
C67 C66 H66 119.1 . . ?
C65 C66 H66 119.1 . . ?
C66 C67 C68 120.3(7) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C69 C68 C67 117.7(6) . . ?
C69 C68 H68 121.2 . . ?
C67 C68 H68 121.2 . . ?
C68 C69 C70 122.5(6) . . ?
C68 C69 H69 118.8 . . ?
C70 C69 H69 118.8 . . ?
C69 C70 C65 119.0(7) . . ?
C69 C70 H70 120.5 . . ?
C65 C70 H70 120.5 . . ?
C91 N10 H10A 109.5 . . ?
C91 N10 H10B 109.5 . . ?
H10A N10 H10B 109.5 . . ?
C91 N10 H10C 109.5 . . ?
H10A N10 H10C 109.5 . . ?
H10B N10 H10C 109.5 . . ?
C92 C91 N10 110.4(5) . . ?
C92 C91 H91A 109.6 . . ?
N10 C91 H91A 109.6 . . ?
C92 C91 H91B 109.6 . . ?
N10 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
C91 C92 C93 110.7(5) . . ?
C91 C92 H92A 109.5 . . ?
C93 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C93 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C94 C93 C92 112.8(6) . . ?
C94 C93 H93A 109.0 . . ?
C92 C93 H93A 109.0 . . ?
C94 C93 H93B 109.0 . . ?
C92 C93 H93B 109.0 . . ?
H93A C93 H93B 107.8 . . ?
C93 C94 C95 112.9(6) . . ?
C93 C94 H94A 109.0 . . ?
C95 C94 H94A 109.0 . . ?
C93 C94 H94B 109.0 . . ?
C95 C94 H94B 109.0 . . ?
H94A C94 H94B 107.8 . . ?
C100 C95 C96 117.6(6) . . ?
C100 C95 C94 121.7(7) . . ?
C96 C95 C94 120.7(6) . . ?
C97 C96 C95 119.5(7) . . ?
C97 C96 H96 120.3 . . ?
C95 C96 H96 120.3 . . ?
C98 C97 C96 121.3(7) . . ?
C98 C97 H97 119.4 . . ?
C96 C97 H97 119.4 . . ?
C99 C98 C97 119.6(7) . . ?
C99 C98 H98 120.2 . . ?
C97 C98 H98 120.2 . . ?
C98 C99 C100 120.1(7) . . ?
C98 C99 H99 120.0 . . ?
C100 C99 H99 120.0 . . ?
C99 C100 C95 121.9(8) . . ?
C99 C100 H100 119.1 . . ?
C95 C100 H100 119.1 . . ?
C81 N9 H9A 109.5 . . ?
C81 N9 H9B 109.5 . . ?
H9A N9 H9B 109.5 . . ?
C81 N9 H9C 109.5 . . ?
H9A N9 H9C 109.5 . . ?
H9B N9 H9C 109.5 . . ?
N9 C81 C82 112.7(5) . . ?
N9 C81 H81A 109.1 . . ?
C82 C81 H81A 109.1 . . ?
N9 C81 H81B 109.1 . . ?
C82 C81 H81B 109.1 . . ?
H81A C81 H81B 107.8 . . ?
C81 C82 C83 112.3(5) . . ?
C81 C82 H82A 109.2 . . ?
C83 C82 H82A 109.2 . . ?
C81 C82 H82B 109.2 . . ?
C83 C82 H82B 109.2 . . ?
H82A C82 H82B 107.9 . . ?
C82 C83 C84 113.1(6) . . ?
C82 C83 H83A 109.0 . . ?
C84 C83 H83A 109.0 . . ?
C82 C83 H83B 109.0 . . ?
C84 C83 H83B 109.0 . . ?
H83A C83 H83B 107.8 . . ?
C85 C84 C83 113.0(6) . . ?
C85 C84 H84A 109.0 . . ?
C83 C84 H84A 109.0 . . ?
C85 C84 H84B 109.0 . . ?
C83 C84 H84B 109.0 . . ?
H84A C84 H84B 107.8 . . ?
C86 C85 C90 117.4(6) . . ?
C86 C85 C84 121.4(6) . . ?
C90 C85 C84 121.2(7) . . ?
C87 C86 C85 119.8(6) . . ?
C87 C86 H86 120.1 . . ?
C85 C86 H86 120.1 . . ?
C86 C87 C88 122.1(8) . . ?
C86 C87 H87 119.0 . . ?
C88 C87 H87 119.0 . . ?
C89 C88 C87 119.0(7) . . ?
C89 C88 H88 120.5 . . ?
C87 C88 H88 120.5 . . ?
C88 C89 C90 120.1(7) . . ?
C88 C89 H89 120.0 . . ?
C90 C89 H89 120.0 . . ?
C89 C90 C85 121.5(8) . . ?
C89 C90 H90 119.2 . . ?
C85 C90 H90 119.2 . . ?
C71 N8 H8A 109.5 . . ?
C71 N8 H8B 109.5 . . ?
H8A N8 H8B 109.5 . . ?
C71 N8 H8C 109.5 . . ?
H8A N8 H8C 109.5 . . ?
H8B N8 H8C 109.5 . . ?
N8 C71 C72 111.7(5) . . ?
N8 C71 H71A 109.3 . . ?
C72 C71 H71A 109.3 . . ?
N8 C71 H71B 109.3 . . ?
C72 C71 H71B 109.3 . . ?
H71A C71 H71B 107.9 . . ?
C71 C72 C73 113.6(5) . . ?
C71 C72 H72A 108.9 . . ?
C73 C72 H72A 108.9 . . ?
C71 C72 H72B 108.9 . . ?
C73 C72 H72B 108.9 . . ?
H72A C72 H72B 107.7 . . ?
C74 C73 C72 112.4(6) . . ?
C74 C73 H73A 109.1 . . ?
C72 C73 H73A 109.1 . . ?
C74 C73 H73B 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
C73 C74 C75 113.1(6) . . ?
C73 C74 H74A 109.0 . . ?
C75 C74 H74A 108.9 . . ?
C73 C74 H74B 109.0 . . ?
C75 C74 H74B 109.0 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C80 117.3(6) . . ?
C76 C75 C74 120.9(6) . . ?
C80 C75 C74 121.8(7) . . ?
C75 C76 C77 121.5(6) . . ?
C75 C76 H76 119.2 . . ?
C77 C76 H76 119.2 . . ?
C76 C77 C78 118.8(7) . . ?
C76 C77 H77 120.6 . . ?
C78 C77 H77 120.6 . . ?
C79 C78 C77 121.5(7) . . ?
C79 C78 H78 119.2 . . ?
C77 C78 H78 119.2 . . ?
C78 C79 C80 119.4(7) . . ?
C78 C79 H79 120.3 . . ?
C80 C79 H79 120.3 . . ?
C79 C80 C75 121.5(8) . . ?
C79 C80 H80 119.3 . . ?
C75 C80 H80 119.3 . . ?
C21 N3 H3A 109.5 . . ?
C21 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
C21 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
N3 C21 C22 110.9(5) . . ?
N3 C21 H21A 109.5 . . ?
C22 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C21 C22 C23 114.5(5) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 110.9(5) . . ?
C22 C23 H23A 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 C23 116.5(6) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C26 C25 C30 118.0(7) . . ?
C26 C25 C24 124.8(6) . . ?
C30 C25 C24 117.2(7) . . ?
C27 C26 C25 121.1(7) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 C26 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 C27 119.2(7) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 122.0(7) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C29 C30 C25 119.1(8) . . ?
C29 C30 H30 120.5 . . ?
C25 C30 H30 120.5 . . ?
C1 N1 H1A 109.5 . . ?
C1 N1 H1B 109.5 . . ?
H1A N1 H1B 109.5 . . ?
C1 N1 H1C 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
N1 C1 C2 111.9(5) . . ?
N1 C1 H1D 109.2 . . ?
C2 C1 H1D 109.2 . . ?
N1 C1 H1E 109.2 . . ?
C2 C1 H1E 109.2 . . ?
H1D C1 H1E 107.9 . . ?
C1 C2 C3 111.0(5) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C2 110.7(5) . . ?
C4 C3 H3D 109.5 . . ?
C2 C3 H3D 109.5 . . ?
C4 C3 H3E 109.5 . . ?
C2 C3 H3E 109.5 . . ?
H3D C3 H3E 108.1 . . ?
C5 C4 C3 110.0(5) . . ?
C5 C4 H4D 109.7 . . ?
C3 C4 H4D 109.7 . . ?
C5 C4 H4E 109.7 . . ?
C3 C4 H4E 109.7 . . ?
H4D C4 H4E 108.2 . . ?
C6 C5 C10 116.0(6) . . ?
C6 C5 C4 123.7(6) . . ?
C10 C5 C4 120.2(6) . . ?
C5 C6 C7 122.6(7) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C8 C7 C6 120.1(8) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C10 C9 C8 119.8(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C5 121.7(7) . . ?
C9 C10 H10 119.1 . . ?
C5 C10 H10 119.1 . . ?
C11 N2 H2C 109.5 . . ?
C11 N2 H2D 109.5 . . ?
H2C N2 H2D 109.5 . . ?
C11 N2 H2E 109.5 . . ?
H2C N2 H2E 109.5 . . ?
H2D N2 H2E 109.5 . . ?
N2 C11 C12 109.7(5) . . ?
N2 C11 H11A 109.7 . . ?
C12 C11 H11A 109.7 . . ?
N2 C11 H11B 109.7 . . ?
C12 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
C13 C12 C11 112.8(5) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 111.4(5) . . ?
C12 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
C12 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
C15 C14 C13 111.0(6) . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C20 117.4(7) . . ?
C16 C15 C14 122.6(7) . . ?
C20 C15 C14 120.0(7) . . ?
C15 C16 C17 121.3(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 120.9(9) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C19 C18 C17 118.5(8) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C20 121.2(7) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 H19 119.4 . . ?
C19 C20 C15 120.7(8) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
Cl7 Cu2 Cl5 174.00(6) . . ?
Cl7 Cu2 Cl6 89.54(6) . . ?
Cl5 Cu2 Cl6 90.00(6) . . ?
Cl7 Cu2 Cl8 89.17(6) . . ?
Cl5 Cu2 Cl8 91.50(6) . . ?
Cl6 Cu2 Cl8 177.57(6) . . ?
Cl4 Cu1 Cl1 91.13(6) . . ?
Cl4 Cu1 Cl3 89.20(6) . . ?
Cl1 Cu1 Cl3 179.31(6) . . ?
Cl4 Cu1 Cl2 179.40(7) . . ?
Cl1 Cu1 Cl2 89.10(6) . . ?
Cl3 Cu1 Cl2 90.56(6) . . ?
Cl11 Cu3 Cl9 177.86(6) . . ?
Cl11 Cu3 Cl12 89.73(6) . . ?
Cl9 Cu3 Cl12 90.77(6) . . ?
Cl11 Cu3 Cl10 90.12(6) . . ?
Cl9 Cu3 Cl10 89.42(6) . . ?
Cl12 Cu3 Cl10 179.00(7) . . ?
Cl15 Cu4 Cl13 177.32(6) . . ?
Cl15 Cu4 Cl16 89.52(6) . . ?
Cl13 Cu4 Cl16 91.95(6) . . ?
Cl15 Cu4 Cl14 88.96(6) . . ?
Cl13 Cu4 Cl14 89.61(6) . . ?
Cl16 Cu4 Cl14 178.21(6) . . ?
Cl20 Cu5 Cl18 178.39(6) . . ?
Cl20 Cu5 Cl17 91.14(6) . . ?
Cl18 Cu5 Cl17 89.36(6) . . ?
Cl20 Cu5 Cl19 90.91(6) . . ?
Cl18 Cu5 Cl19 88.61(6) . . ?
Cl17 Cu5 Cl19 177.84(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
C40 C35 C36 C37 1.1(14) . . . . ?
C34 C35 C36 C37 173.0(9) . . . . ?
C34' C35 C36 C37 -168.6(14) . . . . ?
C35 C36 C37 C38 0.4(14) . . . . ?
C36 C37 C38 C39 -2.6(15) . . . . ?
C37 C38 C39 C40 3.2(16) . . . . ?
C38 C39 C40 C35 -1.5(16) . . . . ?
C36 C35 C40 C39 -0.5(15) . . . . ?
C34 C35 C40 C39 -171.6(10) . . . . ?
C34' C35 C40 C39 170.5(13) . . . . ?
N4 C31 C32 C33 169.3(8) . . . . ?
C32' C31 C32 C33 -96.5(15) . . . . ?
C31 C32 C33 C34 -178.0(15) . . . . ?
C36 C35 C34 C33 104.1(16) . . . . ?
C40 C35 C34 C33 -84.9(18) . . . . ?
C34' C35 C34 C33 -27(3) . . . . ?
C32 C33 C34 C35 172.3(14) . . . . ?
N4 C31 C32' C33' 171.0(9) . . . . ?
C32 C31 C32' C33' 72.7(13) . . . . ?
C31 C32' C33' C34' -84(2) . . . . ?
C32' C33' C34' C35 175.4(15) . . . . ?
C36 C35 C34' C33' 29(3) . . . . ?
C40 C35 C34' C33' -140.3(18) . . . . ?
C34 C35 C34' C33' 88(5) . . . . ?
N6 C51 C52 C53 176.8(6) . . . . ?
C51 C52 C53 C54 -177.6(5) . . . . ?
C52 C53 C54 C55 -174.6(6) . . . . ?
C53 C54 C55 C56 65.7(9) . . . . ?
C53 C54 C55 C60 -112.4(7) . . . . ?
C60 C55 C56 C57 -0.6(10) . . . . ?
C54 C55 C56 C57 -178.8(6) . . . . ?
C55 C56 C57 C58 0.6(11) . . . . ?
C56 C57 C58 C59 -0.5(11) . . . . ?
C57 C58 C59 C60 0.4(11) . . . . ?
C58 C59 C60 C55 -0.4(11) . . . . ?
C56 C55 C60 C59 0.5(10) . . . . ?
C54 C55 C60 C59 178.7(6) . . . . ?
N5 C41 C42 C43 -166.9(5) . . . . ?
C41 C42 C43 C44 77.5(8) . . . . ?
C42 C43 C44 C45 -175.1(6) . . . . ?
C43 C44 C45 C46 -70.3(9) . . . . ?
C43 C44 C45 C50 108.9(8) . . . . ?
C50 C45 C46 C47 -2.7(11) . . . . ?
C44 C45 C46 C47 176.5(7) . . . . ?
C45 C46 C47 C48 2.8(11) . . . . ?
C46 C47 C48 C49 -2.0(11) . . . . ?
C47 C48 C49 C50 1.3(12) . . . . ?
C48 C49 C50 C45 -1.3(12) . . . . ?
C46 C45 C50 C49 1.9(11) . . . . ?
C44 C45 C50 C49 -177.3(7) . . . . ?
N7 C61 C62 C63 -179.8(5) . . . . ?
C61 C62 C63 C64 -63.4(7) . . . . ?
C62 C63 C64 C65 -176.5(6) . . . . ?
C63 C64 C65 C66 -74.0(8) . . . . ?
C63 C64 C65 C70 106.0(7) . . . . ?
C70 C65 C66 C67 1.5(11) . . . . ?
C64 C65 C66 C67 -178.4(7) . . . . ?
C65 C66 C67 C68 -2.2(11) . . . . ?
C66 C67 C68 C69 1.0(11) . . . . ?
C67 C68 C69 C70 0.9(11) . . . . ?
C68 C69 C70 C65 -1.6(11) . . . . ?
C66 C65 C70 C69 0.4(10) . . . . ?
C64 C65 C70 C69 -179.7(6) . . . . ?
N10 C91 C92 C93 165.8(5) . . . . ?
C91 C92 C93 C94 -79.2(8) . . . . ?
C92 C93 C94 C95 171.9(6) . . . . ?
C93 C94 C95 C100 -93.0(8) . . . . ?
C93 C94 C95 C96 86.0(8) . . . . ?
C100 C95 C96 C97 0.8(10) . . . . ?
C94 C95 C96 C97 -178.1(6) . . . . ?
C95 C96 C97 C98 0.9(11) . . . . ?
C96 C97 C98 C99 -1.6(11) . . . . ?
C97 C98 C99 C100 0.7(12) . . . . ?
C98 C99 C100 C95 1.1(12) . . . . ?
C96 C95 C100 C99 -1.8(11) . . . . ?
C94 C95 C100 C99 177.1(7) . . . . ?
N9 C81 C82 C83 -168.5(6) . . . . ?
C81 C82 C83 C84 79.2(9) . . . . ?
C82 C83 C84 C85 179.3(6) . . . . ?
C83 C84 C85 C86 -78.4(9) . . . . ?
C83 C84 C85 C90 100.4(8) . . . . ?
C90 C85 C86 C87 0.9(11) . . . . ?
C84 C85 C86 C87 179.7(7) . . . . ?
C85 C86 C87 C88 -2.3(12) . . . . ?
C86 C87 C88 C89 2.1(12) . . . . ?
C87 C88 C89 C90 -0.5(12) . . . . ?
C88 C89 C90 C85 -0.9(12) . . . . ?
C86 C85 C90 C89 0.7(11) . . . . ?
C84 C85 C90 C89 -178.2(7) . . . . ?
N8 C71 C72 C73 172.6(5) . . . . ?
C71 C72 C73 C74 -75.3(8) . . . . ?
C72 C73 C74 C75 -178.9(6) . . . . ?
C73 C74 C75 C76 72.4(9) . . . . ?
C73 C74 C75 C80 -109.8(8) . . . . ?
C80 C75 C76 C77 1.5(11) . . . . ?
C74 C75 C76 C77 179.5(6) . . . . ?
C75 C76 C77 C78 -0.5(11) . . . . ?
C76 C77 C78 C79 -0.3(12) . . . . ?
C77 C78 C79 C80 -0.1(13) . . . . ?
C78 C79 C80 C75 1.2(13) . . . . ?
C76 C75 C80 C79 -1.9(11) . . . . ?
C74 C75 C80 C79 -179.8(7) . . . . ?
N3 C21 C22 C23 86.5(7) . . . . ?
C21 C22 C23 C24 -178.8(5) . . . . ?
C22 C23 C24 C25 -165.5(6) . . . . ?
C23 C24 C25 C26 -8.2(11) . . . . ?
C23 C24 C25 C30 171.5(6) . . . . ?
C30 C25 C26 C27 -2.0(11) . . . . ?
C24 C25 C26 C27 177.7(7) . . . . ?
C25 C26 C27 C28 1.1(13) . . . . ?
C26 C27 C28 C29 -1.0(14) . . . . ?
C27 C28 C29 C30 1.8(15) . . . . ?
C28 C29 C30 C25 -2.8(14) . . . . ?
C26 C25 C30 C29 2.8(11) . . . . ?
C24 C25 C30 C29 -177.0(8) . . . . ?
N1 C1 C2 C3 -154.5(5) . . . . ?
C1 C2 C3 C4 79.4(7) . . . . ?
C2 C3 C4 C5 -170.5(6) . . . . ?
C3 C4 C5 C6 -86.1(9) . . . . ?
C3 C4 C5 C10 89.8(8) . . . . ?
C10 C5 C6 C7 -0.4(11) . . . . ?
C4 C5 C6 C7 175.7(7) . . . . ?
C5 C6 C7 C8 0.7(12) . . . . ?
C6 C7 C8 C9 -1.3(13) . . . . ?
C7 C8 C9 C10 1.5(14) . . . . ?
C8 C9 C10 C5 -1.2(14) . . . . ?
C6 C5 C10 C9 0.6(12) . . . . ?
C4 C5 C10 C9 -175.6(8) . . . . ?
N2 C11 C12 C13 168.8(5) . . . . ?
C11 C12 C13 C14 -179.8(6) . . . . ?
C12 C13 C14 C15 173.3(6) . . . . ?
C13 C14 C15 C16 85.1(9) . . . . ?
C13 C14 C15 C20 -93.6(8) . . . . ?
C20 C15 C16 C17 2.1(13) . . . . ?
C14 C15 C16 C17 -176.6(8) . . . . ?
C15 C16 C17 C18 -0.3(15) . . . . ?
C16 C17 C18 C19 -1.8(14) . . . . ?
C17 C18 C19 C20 2.1(14) . . . . ?
C18 C19 C20 C15 -0.3(14) . . . . ?
C16 C15 C20 C19 -1.8(12) . . . . ?
C14 C15 C20 C19 176.9(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.502
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.141
