# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_C1
_database_code_depnum_ccdc_archive 'CCDC 1436570'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34 Cl2 N2 O2 Pd'
_chemical_formula_weight         667.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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                   14.638(2)
_cell_length_b                   10.8203(17)
_cell_length_c                   21.055(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.524(2)
_cell_angle_gamma                90.00
_cell_volume                     3242.3(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.767
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.8493
_exptl_absorpt_correction_T_max  0.8936
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24216
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.36
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6029
_reflns_number_gt                4963
_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)+(0.0597P)²+2.6987P] 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         6029
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1455
_refine_ls_wR_factor_gt          0.1320
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.007
_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
O2 O 0.1993(9) 0.2907(9) 0.0782(6) 0.272(6) Uani 1 1 d . . .
Pd1 Pd 0.27241(2) 0.63029(3) 0.235647(14) 0.04387(14) Uani 1 1 d . . .
N2 N 0.2336(2) 0.6759(3) 0.31966(15) 0.0407(7) Uani 1 1 d . . .
Cl3 Cl 0.33027(11) 0.59313(13) 0.14657(6) 0.0772(4) Uani 1 1 d . . .
Cl4 Cl 0.18932(12) 0.45148(12) 0.22298(7) 0.0820(4) Uani 1 1 d . . .
C7 C 0.3877(3) 0.9461(3) 0.34896(18) 0.0438(9) Uani 1 1 d . . .
H7 H 0.4292 0.9904 0.3264 0.053 Uiso 1 1 calc R . .
C8 C 0.3044(3) 1.0224(4) 0.35745(18) 0.0459(9) Uani 1 1 d . . .
C14 C 0.2813(4) 1.1406(4) 0.3323(2) 0.0567(11) Uani 1 1 d . . .
H14 H 0.3191 1.1805 0.3089 0.068 Uiso 1 1 calc R . .
C10 C 0.2764(3) 0.8316(4) 0.41182(19) 0.0460(9) Uani 1 1 d . . .
H10 H 0.2352 0.7900 0.4357 0.055 Uiso 1 1 calc R . .
C6 C 0.4390(3) 0.8929(3) 0.41536(18) 0.0447(9) Uani 1 1 d . . .
C5 C 0.3796(3) 0.8327(4) 0.44866(18) 0.0452(9) Uani 1 1 d . . .
C9 C 0.2454(3) 0.9625(4) 0.39112(19) 0.0475(9) Uani 1 1 d . . .
C4 C 0.4167(3) 0.7773(4) 0.50807(19) 0.0540(10) Uani 1 1 d . . .
H4 H 0.3776 0.7382 0.5308 0.065 Uiso 1 1 calc R . .
C1 C 0.5348(3) 0.8943(4) 0.4405(2) 0.0536(10) Uani 1 1 d . . .
H1 H 0.5744 0.9327 0.4179 0.064 Uiso 1 1 calc R . .
C3 C 0.5121(4) 0.7804(4) 0.5333(2) 0.0626(12) Uani 1 1 d . . .
H3 H 0.5374 0.7435 0.5734 0.075 Uiso 1 1 calc R . .
C2 C 0.5708(4) 0.8377(5) 0.4999(2) 0.0607(11) Uani 1 1 d . . .
H2 H 0.6353 0.8382 0.5175 0.073 Uiso 1 1 calc R . .
C12 C 0.1442(4) 1.1368(5) 0.3765(3) 0.0738(15) Uani 1 1 d . . .
H12 H 0.0909 1.1763 0.3833 0.089 Uiso 1 1 calc R . .
C11 C 0.1653(3) 1.0189(4) 0.4003(2) 0.0608(11) Uani 1 1 d . . .
H11 H 0.1258 0.9781 0.4221 0.073 Uiso 1 1 calc R . .
C13 C 0.2019(4) 1.1975(5) 0.3425(3) 0.0707(14) Uani 1 1 d . . .
H13 H 0.1867 1.2769 0.3266 0.085 Uiso 1 1 calc R . .
C16 C 0.3420(3) 0.8334(4) 0.31248(18) 0.0409(8) Uani 1 1 d . . .
C15 C 0.2794(3) 0.7686(3) 0.34799(17) 0.0390(8) Uani 1 1 d . . .
N1 N 0.3445(2) 0.7917(3) 0.25604(14) 0.0390(7) Uani 1 1 d . . .
C17 C 0.3930(3) 0.8597(3) 0.21508(18) 0.0410(8) Uani 1 1 d . . .
C18 C 0.4898(3) 0.8487(4) 0.22403(19) 0.0453(9) Uani 1 1 d . . .
C20 C 0.4802(4) 0.9913(4) 0.1348(2) 0.0615(12) Uani 1 1 d . . .
H20 H 0.5099 1.0358 0.1076 0.074 Uiso 1 1 calc R . .
C21 C 0.3848(4) 0.9994(4) 0.1265(2) 0.0592(11) Uani 1 1 d . . .
H21 H 0.3503 1.0491 0.0935 0.071 Uiso 1 1 calc R . .
C22 C 0.3385(3) 0.9344(4) 0.16682(19) 0.0490(9) Uani 1 1 d . . .
C19 C 0.5324(3) 0.9171(4) 0.1834(2) 0.0533(10) Uani 1 1 d . . .
H19 H 0.5973 0.9131 0.1889 0.064 Uiso 1 1 calc R . .
C24 C 0.5455(3) 0.7644(5) 0.2747(2) 0.0625(12) Uani 1 1 d . . .
H24A H 0.6112 0.7749 0.2767 0.094 Uiso 1 1 calc R . .
H24B H 0.5278 0.6803 0.2635 0.094 Uiso 1 1 calc R . .
H24C H 0.5333 0.7837 0.3164 0.094 Uiso 1 1 calc R . .
C23 C 0.2340(3) 0.9446(6) 0.1589(3) 0.0748(15) Uani 1 1 d . . .
H23A H 0.2063 0.8639 0.1519 0.112 Uiso 1 1 calc R . .
H23B H 0.2080 0.9965 0.1222 0.112 Uiso 1 1 calc R . .
H23C H 0.2211 0.9799 0.1977 0.112 Uiso 1 1 calc R . .
C25 C 0.1611(3) 0.6214(4) 0.3461(2) 0.0474(9) Uani 1 1 d . . .
C26 C 0.1846(3) 0.5324(4) 0.3951(2) 0.0546(10) Uani 1 1 d . . .
C32 C 0.2833(4) 0.4914(5) 0.4210(3) 0.0667(12) Uani 1 1 d . . .
H32A H 0.3085 0.4611 0.3857 0.100 Uiso 1 1 calc R . .
H32B H 0.2848 0.4268 0.4524 0.100 Uiso 1 1 calc R . .
H32C H 0.3204 0.5600 0.4415 0.100 Uiso 1 1 calc R . .
C28 C 0.0207(5) 0.5231(7) 0.3946(4) 0.106(2) Uani 1 1 d . . .
H28 H -0.0273 0.4897 0.4114 0.128 Uiso 1 1 calc R . .
C30 C 0.0699(3) 0.6618(5) 0.3215(3) 0.0687(13) Uani 1 1 d . . .
C27 C 0.1106(4) 0.4828(5) 0.4179(3) 0.0834(17) Uani 1 1 d . . .
H27 H 0.1226 0.4212 0.4496 0.100 Uiso 1 1 calc R . .
C29 C -0.0006(4) 0.6120(7) 0.3469(4) 0.099(2) Uani 1 1 d . . .
H29 H -0.0624 0.6384 0.3317 0.119 Uiso 1 1 calc R . .
C31 C 0.0483(4) 0.7596(7) 0.2685(3) 0.0957(19) Uani 1 1 d . . .
H31A H -0.0165 0.7835 0.2612 0.144 Uiso 1 1 calc R . .
H31B H 0.0600 0.7267 0.2288 0.144 Uiso 1 1 calc R . .
H31C H 0.0876 0.8304 0.2818 0.144 Uiso 1 1 calc R . .
O1 O 0.1656(13) 0.7062(17) 0.0319(5) 0.325(8) Uani 1 1 d . . .
H1C H 0.2063 0.6753 0.0635 0.390 Uiso 1 1 d R . .
C33 C 0.0774(9) 0.6872(18) 0.0416(10) 0.263(11) Uani 1 1 d . . .
H33A H 0.0326 0.7226 0.0055 0.395 Uiso 1 1 d R . .
H33B H 0.0654 0.6003 0.0440 0.395 Uiso 1 1 d R . .
H33C H 0.0719 0.7264 0.0814 0.395 Uiso 1 1 d 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
Pd1 N1 2.034(3) . ?
Pd1 N2 2.041(3) . ?
Pd1 Cl3 2.2669(12) . ?
Pd1 Cl4 2.2677(12) . ?
N2 C15 1.275(5) . ?
N2 C25 1.436(5) . ?
C7 C16 1.512(5) . ?
C7 C8 1.517(6) . ?
C7 C6 1.536(5) . ?
C7 H7 0.9800 . ?
C8 C14 1.395(6) . ?
C8 C9 1.399(6) . ?
C14 C13 1.374(7) . ?
C14 H14 0.9300 . ?
C10 C15 1.516(5) . ?
C10 C9 1.520(6) . ?
C10 C5 1.528(6) . ?
C10 H10 0.9800 . ?
C6 C1 1.378(6) . ?
C6 C5 1.399(5) . ?
C5 C4 1.379(6) . ?
C9 C11 1.375(6) . ?
C4 C3 1.373(7) . ?
C4 H4 0.9300 . ?
C1 C2 1.381(6) . ?
C1 H1 0.9300 . ?
C3 C2 1.379(7) . ?
C3 H3 0.9300 . ?
C2 H2 0.9300 . ?
C12 C11 1.378(7) . ?
C12 C13 1.393(8) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C16 N1 1.280(5) . ?
C16 C15 1.486(5) . ?
N1 C17 1.440(5) . ?
C17 C18 1.391(6) . ?
C17 C22 1.394(6) . ?
C18 C19 1.385(6) . ?
C18 C24 1.492(6) . ?
C20 C21 1.369(7) . ?
C20 C19 1.382(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.503(6) . ?
C19 H19 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C30 1.385(7) . ?
C25 C26 1.393(6) . ?
C26 C27 1.392(6) . ?
C26 C32 1.488(7) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C28 C27 1.364(10) . ?
C28 C29 1.373(10) . ?
C28 H28 0.9300 . ?
C30 C29 1.378(8) . ?
C30 C31 1.517(9) . ?
C27 H27 0.9300 . ?
C29 H29 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O1 C33 1.368(19) . ?
O1 H1C 0.8501 . ?
C33 H33A 0.9598 . ?
C33 H33B 0.9601 . ?
C33 H33C 0.9602 . ?

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 Pd1 N2 81.10(12) . . ?
N1 Pd1 Cl3 92.93(9) . . ?
N2 Pd1 Cl3 173.47(9) . . ?
N1 Pd1 Cl4 174.31(9) . . ?
N2 Pd1 Cl4 93.31(9) . . ?
Cl3 Pd1 Cl4 92.59(5) . . ?
C15 N2 C25 119.8(3) . . ?
C15 N2 Pd1 111.9(2) . . ?
C25 N2 Pd1 128.2(2) . . ?
C16 C7 C8 103.1(3) . . ?
C16 C7 C6 102.9(3) . . ?
C8 C7 C6 109.4(3) . . ?
C16 C7 H7 113.5 . . ?
C8 C7 H7 113.5 . . ?
C6 C7 H7 113.5 . . ?
C14 C8 C9 119.5(4) . . ?
C14 C8 C7 125.8(4) . . ?
C9 C8 C7 114.6(3) . . ?
C13 C14 C8 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C8 C14 H14 120.3 . . ?
C15 C10 C9 103.5(3) . . ?
C15 C10 C5 102.9(3) . . ?
C9 C10 C5 109.4(3) . . ?
C15 C10 H10 113.4 . . ?
C9 C10 H10 113.4 . . ?
C5 C10 H10 113.4 . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 C7 125.6(4) . . ?
C5 C6 C7 113.7(4) . . ?
C4 C5 C6 119.9(4) . . ?
C4 C5 C10 126.1(4) . . ?
C6 C5 C10 113.9(3) . . ?
C11 C9 C8 120.9(4) . . ?
C11 C9 C10 125.5(4) . . ?
C8 C9 C10 113.5(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C11 C12 C13 120.8(5) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C9 C11 C12 119.1(5) . . ?
C9 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C14 C13 C12 120.3(4) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
N1 C16 C15 117.1(3) . . ?
N1 C16 C7 130.6(3) . . ?
C15 C16 C7 112.1(3) . . ?
N2 C15 C16 117.0(3) . . ?
N2 C15 C10 130.3(3) . . ?
C16 C15 C10 112.5(3) . . ?
C16 N1 C17 120.1(3) . . ?
C16 N1 Pd1 111.9(2) . . ?
C17 N1 Pd1 128.0(2) . . ?
C18 C17 C22 122.7(4) . . ?
C18 C17 N1 120.3(3) . . ?
C22 C17 N1 117.0(3) . . ?
C19 C18 C17 117.5(4) . . ?
C19 C18 C24 121.2(4) . . ?
C17 C18 C24 121.2(4) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 121.2(4) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C17 117.3(4) . . ?
C21 C22 C23 121.5(4) . . ?
C17 C22 C23 121.1(4) . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
C30 C25 C26 123.0(4) . . ?
C30 C25 N2 117.4(4) . . ?
C26 C25 N2 119.6(4) . . ?
C27 C26 C25 116.3(5) . . ?
C27 C26 C32 121.8(5) . . ?
C25 C26 C32 121.9(4) . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C28 C29 121.5(5) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 H28 119.2 . . ?
C29 C30 C25 118.4(6) . . ?
C29 C30 C31 120.8(6) . . ?
C25 C30 C31 120.8(5) . . ?
C28 C27 C26 121.1(6) . . ?
C28 C27 H27 119.5 . . ?
C26 C27 H27 119.5 . . ?
C30 C29 C28 119.7(6) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 O1 H1C 109.8 . . ?
O1 C33 H33A 108.4 . . ?
O1 C33 H33B 110.3 . . ?
H33A C33 H33B 109.5 . . ?
O1 C33 H33C 109.7 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 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
N1 Pd1 N2 C15 -8.2(3) . . . . ?
Cl3 Pd1 N2 C15 16.0(11) . . . . ?
Cl4 Pd1 N2 C15 170.7(3) . . . . ?
N1 Pd1 N2 C25 168.3(4) . . . . ?
Cl3 Pd1 N2 C25 -167.5(7) . . . . ?
Cl4 Pd1 N2 C25 -12.8(3) . . . . ?
C16 C7 C8 C14 -118.3(4) . . . . ?
C6 C7 C8 C14 132.7(4) . . . . ?
C16 C7 C8 C9 58.4(4) . . . . ?
C6 C7 C8 C9 -50.5(4) . . . . ?
C9 C8 C14 C13 1.6(6) . . . . ?
C7 C8 C14 C13 178.3(4) . . . . ?
C16 C7 C6 C1 117.3(4) . . . . ?
C8 C7 C6 C1 -133.6(4) . . . . ?
C16 C7 C6 C5 -58.7(4) . . . . ?
C8 C7 C6 C5 50.4(4) . . . . ?
C1 C6 C5 C4 1.9(6) . . . . ?
C7 C6 C5 C4 178.1(4) . . . . ?
C1 C6 C5 C10 -175.7(4) . . . . ?
C7 C6 C5 C10 0.5(5) . . . . ?
C15 C10 C5 C4 -119.7(4) . . . . ?
C9 C10 C5 C4 130.8(4) . . . . ?
C15 C10 C5 C6 57.7(4) . . . . ?
C9 C10 C5 C6 -51.8(4) . . . . ?
C14 C8 C9 C11 -0.6(6) . . . . ?
C7 C8 C9 C11 -177.6(4) . . . . ?
C14 C8 C9 C10 176.4(3) . . . . ?
C7 C8 C9 C10 -0.6(5) . . . . ?
C15 C10 C9 C11 119.5(4) . . . . ?
C5 C10 C9 C11 -131.3(4) . . . . ?
C15 C10 C9 C8 -57.2(4) . . . . ?
C5 C10 C9 C8 51.9(4) . . . . ?
C6 C5 C4 C3 -1.0(6) . . . . ?
C10 C5 C4 C3 176.3(4) . . . . ?
C5 C6 C1 C2 -1.5(6) . . . . ?
C7 C6 C1 C2 -177.2(4) . . . . ?
C5 C4 C3 C2 -0.3(7) . . . . ?
C4 C3 C2 C1 0.7(7) . . . . ?
C6 C1 C2 C3 0.2(7) . . . . ?
C8 C9 C11 C12 -0.9(7) . . . . ?
C10 C9 C11 C12 -177.4(4) . . . . ?
C13 C12 C11 C9 1.4(8) . . . . ?
C8 C14 C13 C12 -1.2(7) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C8 C7 C16 N1 118.5(4) . . . . ?
C6 C7 C16 N1 -127.8(4) . . . . ?
C8 C7 C16 C15 -56.7(4) . . . . ?
C6 C7 C16 C15 57.0(4) . . . . ?
C25 N2 C15 C16 -170.1(3) . . . . ?
Pd1 N2 C15 C16 6.8(4) . . . . ?
C25 N2 C15 C10 5.3(6) . . . . ?
Pd1 N2 C15 C10 -177.8(3) . . . . ?
N1 C16 C15 N2 0.5(5) . . . . ?
C7 C16 C15 N2 176.4(3) . . . . ?
N1 C16 C15 C10 -175.7(3) . . . . ?
C7 C16 C15 C10 0.2(5) . . . . ?
C9 C10 C15 N2 -119.0(4) . . . . ?
C5 C10 C15 N2 127.1(4) . . . . ?
C9 C10 C15 C16 56.6(4) . . . . ?
C5 C10 C15 C16 -57.3(4) . . . . ?
C15 C16 N1 C17 171.3(3) . . . . ?
C7 C16 N1 C17 -3.7(6) . . . . ?
C15 C16 N1 Pd1 -7.5(4) . . . . ?
C7 C16 N1 Pd1 177.5(4) . . . . ?
N2 Pd1 N1 C16 8.5(3) . . . . ?
Cl3 Pd1 N1 C16 -168.8(3) . . . . ?
Cl4 Pd1 N1 C16 -2.5(12) . . . . ?
N2 Pd1 N1 C17 -170.2(3) . . . . ?
Cl3 Pd1 N1 C17 12.5(3) . . . . ?
Cl4 Pd1 N1 C17 179(32) . . . . ?
C16 N1 C17 C18 82.4(5) . . . . ?
Pd1 N1 C17 C18 -99.0(4) . . . . ?
C16 N1 C17 C22 -98.1(4) . . . . ?
Pd1 N1 C17 C22 80.5(4) . . . . ?
C22 C17 C18 C19 1.0(6) . . . . ?
N1 C17 C18 C19 -179.5(3) . . . . ?
C22 C17 C18 C24 -177.8(4) . . . . ?
N1 C17 C18 C24 1.6(6) . . . . ?
C19 C20 C21 C22 0.4(7) . . . . ?
C20 C21 C22 C17 -0.9(6) . . . . ?
C20 C21 C22 C23 178.8(5) . . . . ?
C18 C17 C22 C21 0.2(6) . . . . ?
N1 C17 C22 C21 -179.3(4) . . . . ?
C18 C17 C22 C23 -179.6(4) . . . . ?
N1 C17 C22 C23 0.9(6) . . . . ?
C21 C20 C19 C18 0.8(7) . . . . ?
C17 C18 C19 C20 -1.5(6) . . . . ?
C24 C18 C19 C20 177.3(4) . . . . ?
C15 N2 C25 C30 94.0(5) . . . . ?
Pd1 N2 C25 C30 -82.4(5) . . . . ?
C15 N2 C25 C26 -85.5(5) . . . . ?
Pd1 N2 C25 C26 98.2(4) . . . . ?
C30 C25 C26 C27 1.2(7) . . . . ?
N2 C25 C26 C27 -179.4(4) . . . . ?
C30 C25 C26 C32 -179.5(5) . . . . ?
N2 C25 C26 C32 -0.1(6) . . . . ?
C26 C25 C30 C29 0.3(8) . . . . ?
N2 C25 C30 C29 -179.1(5) . . . . ?
C26 C25 C30 C31 179.7(5) . . . . ?
N2 C25 C30 C31 0.2(7) . . . . ?
C29 C28 C27 C26 1.4(11) . . . . ?
C25 C26 C27 C28 -2.0(8) . . . . ?
C32 C26 C27 C28 178.7(6) . . . . ?
C25 C30 C29 C28 -1.0(10) . . . . ?
C31 C30 C29 C28 179.6(7) . . . . ?
C27 C28 C29 C30 0.2(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.940
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.093
####################################################################### 
# 
# 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_C2
_database_code_depnum_ccdc_archive 'CCDC 1436571'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H44 Cl2 N2 Pd'
_chemical_formula_weight         730.07

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'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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                   22.5512(15)
_cell_length_b                   10.8570(7)
_cell_length_c                   17.8588(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 122.1150(10)
_cell_angle_gamma                90.00
_cell_volume                     3703.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8444
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      27.97

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8442
_exptl_absorpt_correction_T_max  0.9115
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13844
_diffrn_reflns_av_R_equivalents  0.0178
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         25.50
_reflns_number_total             6728
_reflns_number_gt                6234
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0370P)²+0.1739P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.018(17)
_refine_ls_number_reflns         6728
_refine_ls_number_parameters     414
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0616
_refine_ls_wR_factor_gt          0.0589
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_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
Pd1 Pd 0.489169(10) 0.038789(14) 0.223498(11) 0.04706(7) Uani 1 1 d . . .
C8 C 0.52907(15) 0.2432(3) 0.49435(18) 0.0465(6) Uani 1 1 d . . .
C7 C 0.58344(18) 0.2321(4) 0.5819(2) 0.0605(9) Uani 1 1 d . . .
H7 H 0.5870 0.1632 0.6150 0.073 Uiso 1 1 calc R . .
C3 C 0.52335(14) 0.3475(2) 0.44560(17) 0.0438(6) Uani 1 1 d . . .
C4 C 0.57310(16) 0.4384(3) 0.4826(2) 0.0554(7) Uani 1 1 d . . .
H4 H 0.5706 0.5068 0.4496 0.066 Uiso 1 1 calc R . .
C15 C 0.33551(16) 0.3916(3) 0.3215(2) 0.0612(8) Uani 1 1 d . . .
H15 H 0.3307 0.4616 0.2888 0.073 Uiso 1 1 calc R . .
C11 C 0.40218(16) 0.2154(3) 0.40645(19) 0.0493(6) Uani 1 1 d . . .
C16 C 0.39485(14) 0.3206(2) 0.35711(18) 0.0465(6) Uani 1 1 d . . .
C1 C 0.46901(13) 0.2324(2) 0.31126(16) 0.0382(5) Uani 1 1 d . . .
C2 C 0.45932(13) 0.3479(2) 0.35148(17) 0.0423(6) Uani 1 1 d . . .
H2 H 0.4548 0.4231 0.3185 0.051 Uiso 1 1 calc R . .
C17 C 0.48398(14) -0.0971(2) 0.37451(18) 0.0423(6) Uani 1 1 d . . .
C18 C 0.54556(15) -0.1389(2) 0.44889(19) 0.0493(6) Uani 1 1 d . . .
C5 C 0.62722(18) 0.4264(3) 0.5701(2) 0.0679(9) Uani 1 1 d . . .
H5 H 0.6608 0.4882 0.5962 0.081 Uiso 1 1 calc R . .
C22 C 0.42119(16) -0.1597(3) 0.3358(2) 0.0581(7) Uani 1 1 d . . .
N1 N 0.46961(11) 0.21824(17) 0.24051(13) 0.0370(4) Uani 1 1 d . . .
C29 C 0.50713(15) 0.4095(2) 0.20352(18) 0.0452(6) Uani 1 1 d . . .
C40 C 0.45490(13) 0.3227(2) 0.18215(16) 0.0389(5) Uani 1 1 d . . .
C35 C 0.58167(15) 0.3944(3) 0.28153(19) 0.0576(7) Uani 1 1 d . . .
H35 H 0.5799 0.3490 0.3278 0.069 Uiso 1 1 calc R . .
C6 C 0.63205(18) 0.3255(4) 0.6187(2) 0.0712(10) Uani 1 1 d . . .
H6 H 0.6686 0.3198 0.6775 0.085 Uiso 1 1 calc R . .
C20 C 0.4782(2) -0.3103(3) 0.4508(3) 0.0719(10) Uani 1 1 d . . .
H20 H 0.4759 -0.3824 0.4772 0.086 Uiso 1 1 calc R . .
C24 C 0.61490(18) -0.0735(4) 0.4880(3) 0.0722(9) Uani 1 1 d . . .
H24 H 0.6052 0.0126 0.4689 0.087 Uiso 1 1 calc R . .
C25 C 0.6585(2) -0.0746(5) 0.5896(3) 0.0984(13) Uani 1 1 d . . .
H25A H 0.6298 -0.0489 0.6116 0.148 Uiso 1 1 calc R . .
H25B H 0.6974 -0.0191 0.6104 0.148 Uiso 1 1 calc R . .
H25C H 0.6756 -0.1564 0.6101 0.148 Uiso 1 1 calc R . .
C19 C 0.5409(2) -0.2478(3) 0.4868(2) 0.0689(9) Uani 1 1 d . . .
H19 H 0.5805 -0.2787 0.5370 0.083 Uiso 1 1 calc R . .
C21 C 0.4210(2) -0.2677(3) 0.3784(3) 0.0716(10) Uani 1 1 d . . .
H21 H 0.3793 -0.3114 0.3553 0.086 Uiso 1 1 calc R . .
C31 C 0.4229(2) 0.5222(3) 0.0737(2) 0.0693(9) Uani 1 1 d . . .
H31 H 0.4116 0.5906 0.0371 0.083 Uiso 1 1 calc R . .
C32 C 0.37367(18) 0.4336(3) 0.0540(2) 0.0667(9) Uani 1 1 d . . .
H32 H 0.3292 0.4423 0.0037 0.080 Uiso 1 1 calc R . .
C30 C 0.48890(18) 0.5108(3) 0.1469(2) 0.0601(8) Uani 1 1 d . . .
H30 H 0.5221 0.5712 0.1593 0.072 Uiso 1 1 calc R . .
C14 C 0.28294(18) 0.3570(4) 0.3350(3) 0.0791(10) Uani 1 1 d . . .
H14 H 0.2423 0.4040 0.3107 0.095 Uiso 1 1 calc R . .
C23 C 0.3561(2) -0.1168(4) 0.2521(3) 0.1007(15) Uani 1 1 d . . .
H23 H 0.3669 -0.0388 0.2343 0.121 Uiso 1 1 calc R . .
C26 C 0.6577(2) -0.1282(7) 0.4532(4) 0.136(2) Uani 1 1 d . . .
H26A H 0.6639 -0.2148 0.4658 0.204 Uiso 1 1 calc R . .
H26B H 0.7026 -0.0887 0.4814 0.204 Uiso 1 1 calc R . .
H26C H 0.6336 -0.1157 0.3905 0.204 Uiso 1 1 calc R . .
C12 C 0.34940(18) 0.1825(3) 0.4201(2) 0.0688(9) Uani 1 1 d . . .
H12 H 0.3538 0.1131 0.4533 0.083 Uiso 1 1 calc R . .
C28 C 0.3324(4) -0.2089(9) 0.1768(4) 0.188(4) Uani 1 1 d . . .
H28A H 0.3699 -0.2229 0.1672 0.282 Uiso 1 1 calc R . .
H28B H 0.2926 -0.1764 0.1238 0.282 Uiso 1 1 calc R . .
H28C H 0.3199 -0.2852 0.1920 0.282 Uiso 1 1 calc R . .
C37 C 0.6186(2) 0.5177(4) 0.3209(3) 0.0907(13) Uani 1 1 d . . .
H37A H 0.6283 0.5575 0.2806 0.136 Uiso 1 1 calc R . .
H37B H 0.6617 0.5031 0.3761 0.136 Uiso 1 1 calc R . .
H37C H 0.5889 0.5695 0.3307 0.136 Uiso 1 1 calc R . .
C10 C 0.47670(13) 0.1206(2) 0.36324(17) 0.0380(5) Uani 1 1 d . . .
C34 C 0.33304(18) 0.2322(4) 0.0825(2) 0.0791(10) Uani 1 1 d . . .
H34 H 0.3550 0.1648 0.1251 0.095 Uiso 1 1 calc R . .
C33 C 0.38856(15) 0.3309(3) 0.10742(18) 0.0520(7) Uani 1 1 d . . .
C9 C 0.47115(15) 0.1487(2) 0.44275(18) 0.0461(6) Uani 1 1 d . . .
H9 H 0.4757 0.0754 0.4775 0.055 Uiso 1 1 calc R . .
C13 C 0.28967(19) 0.2551(4) 0.3834(3) 0.0803(11) Uani 1 1 d . . .
H13 H 0.2537 0.2339 0.3920 0.096 Uiso 1 1 calc R . .
C36 C 0.6232(2) 0.3171(5) 0.2534(3) 0.1027(15) Uani 1 1 d . . .
H36A H 0.5999 0.2396 0.2303 0.154 Uiso 1 1 calc R . .
H36B H 0.6694 0.3027 0.3036 0.154 Uiso 1 1 calc R . .
H36C H 0.6262 0.3602 0.2086 0.154 Uiso 1 1 calc R . .
Cl2 Cl 0.49209(6) 0.08010(10) 0.10165(6) 0.0806(3) Uani 1 1 d . . .
N2 N 0.48413(12) 0.0184(2) 0.33369(16) 0.0391(5) Uani 1 1 d . . .
Cl1 Cl 0.51201(7) -0.16265(8) 0.21596(8) 0.0934(3) Uani 1 1 d . . .
C27 C 0.2971(3) -0.0930(6) 0.2686(4) 0.137(2) Uani 1 1 d . . .
H27A H 0.2890 -0.1661 0.2922 0.205 Uiso 1 1 calc R . .
H27B H 0.2551 -0.0714 0.2139 0.205 Uiso 1 1 calc R . .
H27C H 0.3101 -0.0267 0.3100 0.205 Uiso 1 1 calc R . .
C38 C 0.3076(3) 0.1793(6) -0.0100(4) 0.153(3) Uani 1 1 d . . .
H38A H 0.2824 0.1042 -0.0183 0.230 Uiso 1 1 calc R . .
H38B H 0.3473 0.1630 -0.0150 0.230 Uiso 1 1 calc R . .
H38C H 0.2774 0.2379 -0.0544 0.230 Uiso 1 1 calc R . .
C39 C 0.2737(3) 0.2788(7) 0.0886(4) 0.155(3) Uani 1 1 d . . .
H39A H 0.2912 0.3113 0.1467 0.232 Uiso 1 1 calc R . .
H39B H 0.2418 0.2125 0.0774 0.232 Uiso 1 1 calc R . .
H39C H 0.2497 0.3426 0.0455 0.232 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
Pd1 N2 2.042(2) . ?
Pd1 N1 2.0555(19) . ?
Pd1 Cl2 2.2568(9) . ?
Pd1 Cl1 2.2673(8) . ?
C8 C7 1.387(4) . ?
C8 C3 1.392(4) . ?
C8 C9 1.526(4) . ?
C7 C6 1.377(5) . ?
C7 H7 0.9300 . ?
C3 C4 1.372(4) . ?
C3 C2 1.526(4) . ?
C4 C5 1.386(5) . ?
C4 H4 0.9300 . ?
C15 C16 1.372(4) . ?
C15 C14 1.382(5) . ?
C15 H15 0.9300 . ?
C11 C12 1.383(4) . ?
C11 C16 1.398(4) . ?
C11 C9 1.514(4) . ?
C16 C2 1.539(4) . ?
C1 N1 1.280(3) . ?
C1 C10 1.481(3) . ?
C1 C2 1.518(3) . ?
C2 H2 0.9800 . ?
C17 C22 1.380(4) . ?
C17 C18 1.392(4) . ?
C17 N2 1.451(3) . ?
C18 C19 1.394(4) . ?
C18 C24 1.509(5) . ?
C5 C6 1.366(5) . ?
C5 H5 0.9300 . ?
C22 C21 1.399(4) . ?
C22 C23 1.508(5) . ?
N1 C40 1.454(3) . ?
C29 C40 1.394(4) . ?
C29 C30 1.399(4) . ?
C29 C35 1.518(4) . ?
C40 C33 1.380(4) . ?
C35 C36 1.528(5) . ?
C35 C37 1.535(5) . ?
C35 H35 0.9800 . ?
C6 H6 0.9300 . ?
C20 C21 1.333(6) . ?
C20 C19 1.381(5) . ?
C20 H20 0.9300 . ?
C24 C26 1.518(6) . ?
C24 C25 1.536(6) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C19 H19 0.9300 . ?
C21 H21 0.9300 . ?
C31 C30 1.368(5) . ?
C31 C32 1.367(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.387(4) . ?
C32 H32 0.9300 . ?
C30 H30 0.9300 . ?
C14 C13 1.361(6) . ?
C14 H14 0.9300 . ?
C23 C28 1.527(8) . ?
C23 C27 1.529(8) . ?
C23 H23 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C12 C13 1.388(5) . ?
C12 H12 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C10 N2 1.277(3) . ?
C10 C9 1.521(4) . ?
C34 C39 1.488(7) . ?
C34 C33 1.524(4) . ?
C34 C38 1.543(6) . ?
C34 H34 0.9800 . ?
C9 H9 0.9800 . ?
C13 H13 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Pd1 N1 80.44(8) . . ?
N2 Pd1 Cl2 174.60(8) . . ?
N1 Pd1 Cl2 94.17(6) . . ?
N2 Pd1 Cl1 94.80(7) . . ?
N1 Pd1 Cl1 175.18(6) . . ?
Cl2 Pd1 Cl1 90.60(4) . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 C9 125.6(3) . . ?
C3 C8 C9 113.9(2) . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C8 C7 H7 120.8 . . ?
C4 C3 C8 120.3(3) . . ?
C4 C3 C2 125.5(3) . . ?
C8 C3 C2 114.2(2) . . ?
C3 C4 C5 118.7(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 C9 125.9(3) . . ?
C16 C11 C9 114.3(2) . . ?
C15 C16 C11 120.7(3) . . ?
C15 C16 C2 125.7(3) . . ?
C11 C16 C2 113.5(2) . . ?
N1 C1 C10 117.5(2) . . ?
N1 C1 C2 130.2(2) . . ?
C10 C1 C2 112.3(2) . . ?
C1 C2 C3 103.2(2) . . ?
C1 C2 C16 104.5(2) . . ?
C3 C2 C16 107.5(2) . . ?
C1 C2 H2 113.5 . . ?
C3 C2 H2 113.5 . . ?
C16 C2 H2 113.5 . . ?
C22 C17 C18 123.7(2) . . ?
C22 C17 N2 116.8(2) . . ?
C18 C17 N2 119.6(2) . . ?
C19 C18 C17 116.4(3) . . ?
C19 C18 C24 120.1(3) . . ?
C17 C18 C24 123.4(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C17 C22 C21 116.1(3) . . ?
C17 C22 C23 122.9(3) . . ?
C21 C22 C23 121.0(3) . . ?
C1 N1 C40 119.7(2) . . ?
C1 N1 Pd1 112.05(16) . . ?
C40 N1 Pd1 128.20(15) . . ?
C40 C29 C30 116.9(3) . . ?
C40 C29 C35 122.7(2) . . ?
C30 C29 C35 120.3(3) . . ?
C33 C40 C29 123.0(2) . . ?
C33 C40 N1 117.4(2) . . ?
C29 C40 N1 119.6(2) . . ?
C29 C35 C36 109.3(3) . . ?
C29 C35 C37 113.1(3) . . ?
C36 C35 C37 110.6(3) . . ?
C29 C35 H35 107.9 . . ?
C36 C35 H35 107.9 . . ?
C37 C35 H35 107.9 . . ?
C5 C6 C7 120.9(3) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C18 C24 C26 110.7(3) . . ?
C18 C24 C25 113.5(3) . . ?
C26 C24 C25 109.4(4) . . ?
C18 C24 H24 107.6 . . ?
C26 C24 H24 107.6 . . ?
C25 C24 H24 107.6 . . ?
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 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C20 C21 C22 122.4(3) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C30 C31 C32 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 121.5(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C29 C30 H30 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C22 C23 C28 111.8(5) . . ?
C22 C23 C27 110.5(4) . . ?
C28 C23 C27 110.4(4) . . ?
C22 C23 H23 108.0 . . ?
C28 C23 H23 108.0 . . ?
C27 C23 H23 108.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C11 C12 C13 118.7(3) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C10 C1 116.8(2) . . ?
N2 C10 C9 130.8(2) . . ?
C1 C10 C9 112.4(2) . . ?
C39 C34 C33 111.8(4) . . ?
C39 C34 C38 111.6(4) . . ?
C33 C34 C38 110.7(3) . . ?
C39 C34 H34 107.5 . . ?
C33 C34 H34 107.5 . . ?
C38 C34 H34 107.5 . . ?
C40 C33 C32 117.3(3) . . ?
C40 C33 C34 122.5(3) . . ?
C32 C33 C34 120.2(3) . . ?
C11 C9 C10 105.8(2) . . ?
C11 C9 C8 107.0(2) . . ?
C10 C9 C8 103.28(19) . . ?
C11 C9 H9 113.3 . . ?
C10 C9 H9 113.3 . . ?
C8 C9 H9 113.3 . . ?
C14 C13 C12 120.9(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C10 N2 C17 120.5(2) . . ?
C10 N2 Pd1 113.02(18) . . ?
C17 N2 Pd1 126.41(18) . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 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
C3 C8 C7 C6 -1.1(4) . . . . ?
C9 C8 C7 C6 179.4(3) . . . . ?
C7 C8 C3 C4 2.6(4) . . . . ?
C9 C8 C3 C4 -177.8(2) . . . . ?
C7 C8 C3 C2 -177.9(2) . . . . ?
C9 C8 C3 C2 1.7(3) . . . . ?
C8 C3 C4 C5 -2.5(4) . . . . ?
C2 C3 C4 C5 178.0(3) . . . . ?
C14 C15 C16 C11 -0.1(4) . . . . ?
C14 C15 C16 C2 -177.6(3) . . . . ?
C12 C11 C16 C15 -0.4(4) . . . . ?
C9 C11 C16 C15 -178.8(3) . . . . ?
C12 C11 C16 C2 177.4(3) . . . . ?
C9 C11 C16 C2 -1.0(3) . . . . ?
N1 C1 C2 C3 -126.2(3) . . . . ?
C10 C1 C2 C3 55.8(3) . . . . ?
N1 C1 C2 C16 121.5(3) . . . . ?
C10 C1 C2 C16 -56.6(3) . . . . ?
C4 C3 C2 C1 120.6(3) . . . . ?
C8 C3 C2 C1 -58.9(2) . . . . ?
C4 C3 C2 C16 -129.3(3) . . . . ?
C8 C3 C2 C16 51.3(3) . . . . ?
C15 C16 C2 C1 -124.8(3) . . . . ?
C11 C16 C2 C1 57.6(3) . . . . ?
C15 C16 C2 C3 126.0(3) . . . . ?
C11 C16 C2 C3 -51.7(3) . . . . ?
C22 C17 C18 C19 -2.8(4) . . . . ?
N2 C17 C18 C19 177.4(3) . . . . ?
C22 C17 C18 C24 176.6(3) . . . . ?
N2 C17 C18 C24 -3.2(4) . . . . ?
C3 C4 C5 C6 1.0(4) . . . . ?
C18 C17 C22 C21 3.2(4) . . . . ?
N2 C17 C22 C21 -176.9(3) . . . . ?
C18 C17 C22 C23 -176.2(3) . . . . ?
N2 C17 C22 C23 3.6(5) . . . . ?
C10 C1 N1 C40 173.5(2) . . . . ?
C2 C1 N1 C40 -4.4(4) . . . . ?
C10 C1 N1 Pd1 -4.4(3) . . . . ?
C2 C1 N1 Pd1 177.7(2) . . . . ?
N2 Pd1 N1 C1 4.72(17) . . . . ?
Cl2 Pd1 N1 C1 -175.60(16) . . . . ?
Cl1 Pd1 N1 C1 -4.2(10) . . . . ?
N2 Pd1 N1 C40 -173.0(2) . . . . ?
Cl2 Pd1 N1 C40 6.7(2) . . . . ?
Cl1 Pd1 N1 C40 178(15) . . . . ?
C30 C29 C40 C33 2.4(4) . . . . ?
C35 C29 C40 C33 -174.7(3) . . . . ?
C30 C29 C40 N1 -177.2(2) . . . . ?
C35 C29 C40 N1 5.7(4) . . . . ?
C1 N1 C40 C33 -100.7(3) . . . . ?
Pd1 N1 C40 C33 76.8(3) . . . . ?
C1 N1 C40 C29 78.9(3) . . . . ?
Pd1 N1 C40 C29 -103.5(2) . . . . ?
C40 C29 C35 C36 85.4(4) . . . . ?
C30 C29 C35 C36 -91.7(4) . . . . ?
C40 C29 C35 C37 -150.9(3) . . . . ?
C30 C29 C35 C37 32.1(4) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C8 C7 C6 C5 -0.5(5) . . . . ?
C19 C18 C24 C26 84.2(4) . . . . ?
C17 C18 C24 C26 -95.2(4) . . . . ?
C19 C18 C24 C25 -39.4(4) . . . . ?
C17 C18 C24 C25 141.3(3) . . . . ?
C21 C20 C19 C18 0.6(5) . . . . ?
C17 C18 C19 C20 0.8(4) . . . . ?
C24 C18 C19 C20 -178.6(3) . . . . ?
C19 C20 C21 C22 -0.1(6) . . . . ?
C17 C22 C21 C20 -1.7(5) . . . . ?
C23 C22 C21 C20 177.7(4) . . . . ?
C30 C31 C32 C33 0.5(5) . . . . ?
C32 C31 C30 C29 -0.7(5) . . . . ?
C40 C29 C30 C31 -0.8(5) . . . . ?
C35 C29 C30 C31 176.4(3) . . . . ?
C16 C15 C14 C13 0.6(5) . . . . ?
C17 C22 C23 C28 116.4(4) . . . . ?
C21 C22 C23 C28 -63.0(5) . . . . ?
C17 C22 C23 C27 -120.3(4) . . . . ?
C21 C22 C23 C27 60.3(5) . . . . ?
C16 C11 C12 C13 0.6(4) . . . . ?
C9 C11 C12 C13 178.8(3) . . . . ?
N1 C1 C10 N2 0.7(3) . . . . ?
C2 C1 C10 N2 179.0(2) . . . . ?
N1 C1 C10 C9 -176.9(2) . . . . ?
C2 C1 C10 C9 1.5(3) . . . . ?
C29 C40 C33 C32 -2.6(4) . . . . ?
N1 C40 C33 C32 177.1(2) . . . . ?
C29 C40 C33 C34 177.0(3) . . . . ?
N1 C40 C33 C34 -3.4(4) . . . . ?
C31 C32 C33 C40 1.0(5) . . . . ?
C31 C32 C33 C34 -178.5(3) . . . . ?
C39 C34 C33 C40 113.1(4) . . . . ?
C38 C34 C33 C40 -121.8(4) . . . . ?
C39 C34 C33 C32 -67.4(5) . . . . ?
C38 C34 C33 C32 57.7(5) . . . . ?
C12 C11 C9 C10 126.1(3) . . . . ?
C16 C11 C9 C10 -55.6(3) . . . . ?
C12 C11 C9 C8 -124.3(3) . . . . ?
C16 C11 C9 C8 54.0(3) . . . . ?
N2 C10 C9 C11 -122.5(3) . . . . ?
C1 C10 C9 C11 54.6(3) . . . . ?
N2 C10 C9 C8 125.3(3) . . . . ?
C1 C10 C9 C8 -57.6(3) . . . . ?
C7 C8 C9 C11 125.0(3) . . . . ?
C3 C8 C9 C11 -54.5(3) . . . . ?
C7 C8 C9 C10 -123.7(3) . . . . ?
C3 C8 C9 C10 56.8(3) . . . . ?
C15 C14 C13 C12 -0.4(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C1 C10 N2 C17 -172.9(2) . . . . ?
C9 C10 N2 C17 4.1(4) . . . . ?
C1 C10 N2 Pd1 3.4(3) . . . . ?
C9 C10 N2 Pd1 -179.5(2) . . . . ?
C22 C17 N2 C10 96.1(3) . . . . ?
C18 C17 N2 C10 -84.1(3) . . . . ?
C22 C17 N2 Pd1 -79.7(3) . . . . ?
C18 C17 N2 Pd1 100.2(3) . . . . ?
N1 Pd1 N2 C10 -4.38(19) . . . . ?
Cl2 Pd1 N2 C10 -7.8(10) . . . . ?
Cl1 Pd1 N2 C10 174.88(19) . . . . ?
N1 Pd1 N2 C17 171.7(2) . . . . ?
Cl2 Pd1 N2 C17 168.2(7) . . . . ?
Cl1 Pd1 N2 C17 -9.1(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.037
####################################################################### 
# 
# 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_C3
_database_code_depnum_ccdc_archive 'CCDC 1436572'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H28 Cl2 Cu N2'
_chemical_formula_weight         575.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   Pbca

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

_cell_length_a                   17.819(2)
_cell_length_b                   16.0039(18)
_cell_length_c                   19.235(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5485.4(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    6224
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      21.92

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2376
_exptl_absorpt_coefficient_mu    1.015
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_T_max  0.8879
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40309
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5107
_reflns_number_gt                3550
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0439P)²+3.6037P] 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         5107
_refine_ls_number_parameters     338
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.0958
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.11719(2) 0.34338(3) 0.26212(2) 0.04538(14) Uani 1 1 d . . .
C5 C 0.30026(16) 0.21926(18) 0.09521(15) 0.0366(7) Uani 1 1 d . . .
C6 C 0.35092(16) 0.25088(18) 0.14400(15) 0.0358(7) Uani 1 1 d . . .
C2 C 0.4189(2) 0.1229(2) 0.1404(2) 0.0613(10) Uani 1 1 d . . .
H2 H 0.4586 0.0898 0.1553 0.074 Uiso 1 1 calc R . .
C1 C 0.41024(18) 0.2028(2) 0.16696(18) 0.0488(8) Uani 1 1 d . . .
H1 H 0.4438 0.2237 0.1997 0.059 Uiso 1 1 calc R . .
C4 C 0.3091(2) 0.13928(19) 0.06940(18) 0.0501(9) Uani 1 1 d . . .
H4 H 0.2753 0.1176 0.0373 0.060 Uiso 1 1 calc R . .
C3 C 0.3692(2) 0.0921(2) 0.0920(2) 0.0645(11) Uani 1 1 d . . .
H3 H 0.3762 0.0387 0.0743 0.077 Uiso 1 1 calc R . .
C8 C 0.33397(15) 0.34048(17) 0.16621(14) 0.0336(6) Uani 1 1 d . . .
H8 H 0.3703 0.3628 0.1996 0.040 Uiso 1 1 calc R . .
C7 C 0.23829(15) 0.27970(17) 0.07472(14) 0.0348(7) Uani 1 1 d . . .
H7 H 0.2038 0.2570 0.0398 0.042 Uiso 1 1 calc R . .
C9 C 0.27645(15) 0.36087(17) 0.05197(15) 0.0332(7) Uani 1 1 d . . .
C14 C 0.32741(15) 0.39259(17) 0.10055(15) 0.0328(6) Uani 1 1 d . . .
C10 C 0.26632(17) 0.40168(19) -0.01043(15) 0.0410(7) Uani 1 1 d . . .
H10 H 0.2329 0.3808 -0.0433 0.049 Uiso 1 1 calc R . .
C13 C 0.36686(16) 0.46507(18) 0.08687(16) 0.0398(7) Uani 1 1 d . . .
H13 H 0.4003 0.4863 0.1195 0.048 Uiso 1 1 calc R . .
C12 C 0.35618(18) 0.50576(19) 0.02430(18) 0.0468(8) Uani 1 1 d . . .
H12 H 0.3827 0.5545 0.0147 0.056 Uiso 1 1 calc R . .
C11 C 0.30652(18) 0.4745(2) -0.02389(18) 0.0476(8) Uani 1 1 d . . .
H11 H 0.2997 0.5023 -0.0659 0.057 Uiso 1 1 calc R . .
C15 C 0.20017(15) 0.30087(17) 0.14316(14) 0.0318(6) Uani 1 1 d . . .
C16 C 0.25486(15) 0.33791(16) 0.19390(14) 0.0306(6) Uani 1 1 d . . .
N2 N 0.22869(13) 0.36271(14) 0.25191(11) 0.0336(5) Uani 1 1 d . . .
N1 N 0.13294(12) 0.29190(15) 0.16442(12) 0.0337(6) Uani 1 1 d . . .
C17 C 0.27755(15) 0.40382(18) 0.30059(14) 0.0335(7) Uani 1 1 d . . .
C18 C 0.32032(17) 0.3565(2) 0.34649(16) 0.0428(7) Uani 1 1 d . . .
C20 C 0.37273(19) 0.4845(3) 0.38917(19) 0.0595(10) Uani 1 1 d . . .
H20 H 0.4063 0.5118 0.4185 0.071 Uiso 1 1 calc R . .
C22 C 0.27853(17) 0.49068(19) 0.29973(15) 0.0415(7) Uani 1 1 d . . .
C24 C 0.2279(2) 0.5388(2) 0.2520(2) 0.0661(11) Uani 1 1 d . . .
H24A H 0.2408 0.5265 0.2046 0.099 Uiso 1 1 calc R . .
H24B H 0.2339 0.5975 0.2604 0.099 Uiso 1 1 calc R . .
H24C H 0.1767 0.5230 0.2604 0.099 Uiso 1 1 calc R . .
C21 C 0.3291(2) 0.5299(2) 0.34462(18) 0.0543(9) Uani 1 1 d . . .
H21 H 0.3331 0.5878 0.3442 0.065 Uiso 1 1 calc R . .
C19 C 0.36746(18) 0.3998(3) 0.39098(18) 0.0556(9) Uani 1 1 d . . .
H19 H 0.3962 0.3702 0.4229 0.067 Uiso 1 1 calc R . .
C23 C 0.3167(2) 0.2628(2) 0.3468(2) 0.0694(11) Uani 1 1 d . . .
H23A H 0.2656 0.2452 0.3405 0.104 Uiso 1 1 calc R . .
H23B H 0.3351 0.2422 0.3905 0.104 Uiso 1 1 calc R . .
H23C H 0.3470 0.2411 0.3098 0.104 Uiso 1 1 calc R . .
C25 C 0.07662(15) 0.25040(17) 0.12295(15) 0.0324(6) Uani 1 1 d . . .
C30 C 0.04823(16) 0.28691(19) 0.06319(16) 0.0408(7) Uani 1 1 d . . .
C26 C 0.05015(16) 0.17393(17) 0.14801(16) 0.0383(7) Uani 1 1 d . . .
C29 C -0.00420(17) 0.2411(2) 0.02490(17) 0.0506(9) Uani 1 1 d . . .
H29 H -0.0225 0.2629 -0.0166 0.061 Uiso 1 1 calc R . .
C27 C -0.00340(18) 0.13240(19) 0.1082(2) 0.0522(9) Uani 1 1 d . . .
H27 H -0.0221 0.0814 0.1236 0.063 Uiso 1 1 calc R . .
C28 C -0.02898(18) 0.1653(2) 0.0471(2) 0.0545(9) Uani 1 1 d . . .
H28 H -0.0635 0.1356 0.0205 0.065 Uiso 1 1 calc R . .
C31 C 0.0797(2) 0.1371(2) 0.2139(2) 0.0596(10) Uani 1 1 d . . .
H31A H 0.1318 0.1234 0.2081 0.089 Uiso 1 1 calc R . .
H31B H 0.0521 0.0874 0.2249 0.089 Uiso 1 1 calc R . .
H31C H 0.0744 0.1768 0.2509 0.089 Uiso 1 1 calc R . .
C32 C 0.0684(2) 0.3736(2) 0.0411(2) 0.0663(11) Uani 1 1 d . . .
H32A H 0.0632 0.4109 0.0798 0.100 Uiso 1 1 calc R . .
H32B H 0.0355 0.3910 0.0043 0.100 Uiso 1 1 calc R . .
H32C H 0.1193 0.3745 0.0248 0.100 Uiso 1 1 calc R . .
Cl1 Cl 0.00808(5) 0.39972(7) 0.24092(6) 0.0759(3) Uani 1 1 d . . .
Cl2 Cl 0.11541(7) 0.31776(12) 0.37362(6) 0.1194(6) 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
Cu1 N2 2.020(2) . ?
Cu1 N1 2.071(2) . ?
Cu1 Cl1 2.1815(10) . ?
Cu1 Cl2 2.1839(12) . ?
C5 C4 1.382(4) . ?
C5 C6 1.397(4) . ?
C5 C7 1.520(4) . ?
C6 C1 1.380(4) . ?
C6 C8 1.526(4) . ?
C2 C3 1.374(5) . ?
C2 C1 1.387(5) . ?
C2 H2 0.9300 . ?
C1 H1 0.9300 . ?
C4 C3 1.380(5) . ?
C4 H4 0.9300 . ?
C3 H3 0.9300 . ?
C8 C16 1.508(4) . ?
C8 C14 1.518(4) . ?
C8 H8 0.9800 . ?
C7 C15 1.520(4) . ?
C7 C9 1.530(4) . ?
C7 H7 0.9800 . ?
C9 C10 1.378(4) . ?
C9 C14 1.398(4) . ?
C14 C13 1.382(4) . ?
C10 C11 1.392(4) . ?
C10 H10 0.9300 . ?
C13 C12 1.382(4) . ?
C13 H13 0.9300 . ?
C12 C11 1.376(5) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?
C15 N1 1.274(3) . ?
C15 C16 1.501(4) . ?
C16 N2 1.273(3) . ?
N2 C17 1.438(3) . ?
N1 C25 1.444(3) . ?
C17 C18 1.391(4) . ?
C17 C22 1.390(4) . ?
C18 C19 1.385(4) . ?
C18 C23 1.500(5) . ?
C20 C19 1.360(5) . ?
C20 C21 1.366(5) . ?
C20 H20 0.9300 . ?
C22 C21 1.397(4) . ?
C22 C24 1.500(5) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C21 H21 0.9300 . ?
C19 H19 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C25 C30 1.385(4) . ?
C25 C26 1.397(4) . ?
C30 C29 1.398(4) . ?
C30 C32 1.494(4) . ?
C26 C27 1.392(4) . ?
C26 C31 1.493(5) . ?
C29 C28 1.360(5) . ?
C29 H29 0.9300 . ?
C27 C28 1.367(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 80.76(9) . . ?
N2 Cu1 Cl1 142.66(8) . . ?
N1 Cu1 Cl1 96.65(7) . . ?
N2 Cu1 Cl2 97.95(7) . . ?
N1 Cu1 Cl2 144.92(9) . . ?
Cl1 Cu1 Cl2 104.37(5) . . ?
C4 C5 C6 120.2(3) . . ?
C4 C5 C7 125.4(3) . . ?
C6 C5 C7 114.4(2) . . ?
C1 C6 C5 120.5(3) . . ?
C1 C6 C8 125.8(3) . . ?
C5 C6 C8 113.6(2) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C1 C2 H2 119.7 . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 H1 120.6 . . ?
C2 C1 H1 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C2 C3 C4 121.2(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C16 C8 C14 103.7(2) . . ?
C16 C8 C6 105.0(2) . . ?
C14 C8 C6 107.4(2) . . ?
C16 C8 H8 113.3 . . ?
C14 C8 H8 113.3 . . ?
C6 C8 H8 113.3 . . ?
C5 C7 C15 104.0(2) . . ?
C5 C7 C9 107.0(2) . . ?
C15 C7 C9 104.9(2) . . ?
C5 C7 H7 113.4 . . ?
C15 C7 H7 113.4 . . ?
C9 C7 H7 113.4 . . ?
C10 C9 C14 119.7(3) . . ?
C10 C9 C7 126.4(3) . . ?
C14 C9 C7 113.9(2) . . ?
C13 C14 C9 120.5(3) . . ?
C13 C14 C8 125.5(3) . . ?
C9 C14 C8 114.0(2) . . ?
C9 C10 C11 119.4(3) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C14 C13 C12 119.4(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
N1 C15 C16 116.5(2) . . ?
N1 C15 C7 132.3(3) . . ?
C16 C15 C7 111.2(2) . . ?
N2 C16 C15 117.1(2) . . ?
N2 C16 C8 130.1(2) . . ?
C15 C16 C8 112.8(2) . . ?
C16 N2 C17 119.4(2) . . ?
C16 N2 Cu1 113.44(18) . . ?
C17 N2 Cu1 127.03(18) . . ?
C15 N1 C25 121.9(2) . . ?
C15 N1 Cu1 111.96(18) . . ?
C25 N1 Cu1 126.16(17) . . ?
C18 C17 C22 123.1(3) . . ?
C18 C17 N2 119.7(3) . . ?
C22 C17 N2 117.2(3) . . ?
C19 C18 C17 116.9(3) . . ?
C19 C18 C23 121.6(3) . . ?
C17 C18 C23 121.6(3) . . ?
C19 C20 C21 120.4(3) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C17 C22 C21 116.7(3) . . ?
C17 C22 C24 120.8(3) . . ?
C21 C22 C24 122.4(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C21 C22 121.1(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C20 C19 C18 121.7(3) . . ?
C20 C19 H19 119.2 . . ?
C18 C19 H19 119.2 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C30 C25 C26 122.2(3) . . ?
C30 C25 N1 121.2(3) . . ?
C26 C25 N1 116.6(3) . . ?
C25 C30 C29 117.4(3) . . ?
C25 C30 C32 122.7(3) . . ?
C29 C30 C32 119.8(3) . . ?
C27 C26 C25 117.4(3) . . ?
C27 C26 C31 121.3(3) . . ?
C25 C26 C31 121.3(3) . . ?
C28 C29 C30 121.3(3) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C28 C27 C26 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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
C4 C5 C6 C1 0.0(4) . . . . ?
C7 C5 C6 C1 -179.6(3) . . . . ?
C4 C5 C6 C8 179.0(3) . . . . ?
C7 C5 C6 C8 -0.6(4) . . . . ?
C5 C6 C1 C2 0.4(5) . . . . ?
C8 C6 C1 C2 -178.4(3) . . . . ?
C3 C2 C1 C6 0.0(5) . . . . ?
C6 C5 C4 C3 -0.8(5) . . . . ?
C7 C5 C4 C3 178.8(3) . . . . ?
C1 C2 C3 C4 -0.8(6) . . . . ?
C5 C4 C3 C2 1.2(5) . . . . ?
C1 C6 C8 C16 -123.9(3) . . . . ?
C5 C6 C8 C16 57.1(3) . . . . ?
C1 C6 C8 C14 126.2(3) . . . . ?
C5 C6 C8 C14 -52.8(3) . . . . ?
C4 C5 C7 C15 122.8(3) . . . . ?
C6 C5 C7 C15 -57.6(3) . . . . ?
C4 C5 C7 C9 -126.5(3) . . . . ?
C6 C5 C7 C9 53.1(3) . . . . ?
C5 C7 C9 C10 125.7(3) . . . . ?
C15 C7 C9 C10 -124.2(3) . . . . ?
C5 C7 C9 C14 -52.5(3) . . . . ?
C15 C7 C9 C14 57.6(3) . . . . ?
C10 C9 C14 C13 0.9(4) . . . . ?
C7 C9 C14 C13 179.2(2) . . . . ?
C10 C9 C14 C8 -178.9(2) . . . . ?
C7 C9 C14 C8 -0.5(3) . . . . ?
C16 C8 C14 C13 122.8(3) . . . . ?
C6 C8 C14 C13 -126.4(3) . . . . ?
C16 C8 C14 C9 -57.5(3) . . . . ?
C6 C8 C14 C9 53.3(3) . . . . ?
C14 C9 C10 C11 -0.6(4) . . . . ?
C7 C9 C10 C11 -178.8(3) . . . . ?
C9 C14 C13 C12 -0.7(4) . . . . ?
C8 C14 C13 C12 179.1(3) . . . . ?
C14 C13 C12 C11 0.2(4) . . . . ?
C13 C12 C11 C10 0.0(5) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C5 C7 C15 N1 -120.6(3) . . . . ?
C9 C7 C15 N1 127.2(3) . . . . ?
C5 C7 C15 C16 58.2(3) . . . . ?
C9 C7 C15 C16 -53.9(3) . . . . ?
N1 C15 C16 N2 -4.9(4) . . . . ?
C7 C15 C16 N2 176.1(2) . . . . ?
N1 C15 C16 C8 175.9(2) . . . . ?
C7 C15 C16 C8 -3.2(3) . . . . ?
C14 C8 C16 N2 -120.5(3) . . . . ?
C6 C8 C16 N2 127.0(3) . . . . ?
C14 C8 C16 C15 58.6(3) . . . . ?
C6 C8 C16 C15 -53.9(3) . . . . ?
C15 C16 N2 C17 -175.8(2) . . . . ?
C8 C16 N2 C17 3.3(4) . . . . ?
C15 C16 N2 Cu1 1.1(3) . . . . ?
C8 C16 N2 Cu1 -179.7(2) . . . . ?
N1 Cu1 N2 C16 1.4(2) . . . . ?
Cl1 Cu1 N2 C16 -87.5(2) . . . . ?
Cl2 Cu1 N2 C16 145.9(2) . . . . ?
N1 Cu1 N2 C17 178.1(2) . . . . ?
Cl1 Cu1 N2 C17 89.2(2) . . . . ?
Cl2 Cu1 N2 C17 -37.4(2) . . . . ?
C16 C15 N1 C25 -174.5(2) . . . . ?
C7 C15 N1 C25 4.3(5) . . . . ?
C16 C15 N1 Cu1 5.7(3) . . . . ?
C7 C15 N1 Cu1 -175.5(2) . . . . ?
N2 Cu1 N1 C15 -4.0(2) . . . . ?
Cl1 Cu1 N1 C15 138.3(2) . . . . ?
Cl2 Cu1 N1 C15 -94.7(2) . . . . ?
N2 Cu1 N1 C25 176.2(2) . . . . ?
Cl1 Cu1 N1 C25 -41.5(2) . . . . ?
Cl2 Cu1 N1 C25 85.5(2) . . . . ?
C16 N2 C17 C18 -85.6(3) . . . . ?
Cu1 N2 C17 C18 97.9(3) . . . . ?
C16 N2 C17 C22 95.3(3) . . . . ?
Cu1 N2 C17 C22 -81.2(3) . . . . ?
C22 C17 C18 C19 -2.4(5) . . . . ?
N2 C17 C18 C19 178.6(3) . . . . ?
C22 C17 C18 C23 178.8(3) . . . . ?
N2 C17 C18 C23 -0.2(5) . . . . ?
C18 C17 C22 C21 4.3(4) . . . . ?
N2 C17 C22 C21 -176.7(3) . . . . ?
C18 C17 C22 C24 -176.4(3) . . . . ?
N2 C17 C22 C24 2.7(4) . . . . ?
C19 C20 C21 C22 -0.4(5) . . . . ?
C17 C22 C21 C20 -2.9(5) . . . . ?
C24 C22 C21 C20 177.8(3) . . . . ?
C21 C20 C19 C18 2.4(5) . . . . ?
C17 C18 C19 C20 -1.1(5) . . . . ?
C23 C18 C19 C20 177.8(3) . . . . ?
C15 N1 C25 C30 -70.3(4) . . . . ?
Cu1 N1 C25 C30 109.4(3) . . . . ?
C15 N1 C25 C26 112.5(3) . . . . ?
Cu1 N1 C25 C26 -67.7(3) . . . . ?
C26 C25 C30 C29 -5.2(4) . . . . ?
N1 C25 C30 C29 177.8(3) . . . . ?
C26 C25 C30 C32 171.5(3) . . . . ?
N1 C25 C30 C32 -5.5(5) . . . . ?
C30 C25 C26 C27 3.8(4) . . . . ?
N1 C25 C26 C27 -179.1(3) . . . . ?
C30 C25 C26 C31 -177.9(3) . . . . ?
N1 C25 C26 C31 -0.8(4) . . . . ?
C25 C30 C29 C28 2.9(5) . . . . ?
C32 C30 C29 C28 -173.8(3) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C31 C26 C27 C28 -178.3(3) . . . . ?
C30 C29 C28 C27 0.7(5) . . . . ?
C26 C27 C28 C29 -2.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.055
####################################################################### 
# 
# 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_C4
_database_code_depnum_ccdc_archive 'CCDC 1436573'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-02-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C82 H92 Cl8 Cu2 N4'
_chemical_formula_weight         1544.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'

_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                   12.373(2)
_cell_length_b                   16.272(3)
_cell_length_c                   19.788(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.265(3)
_cell_angle_gamma                90.00
_cell_volume                     3932.0(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2936
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      17.84

_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1612
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8750
_exptl_absorpt_correction_T_max  0.9116
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30547
_diffrn_reflns_av_R_equivalents  0.0914
_diffrn_reflns_av_sigmaI/netI    0.1523
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         25.50
_reflns_number_total             14283
_reflns_number_gt                7385
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0716P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.002(17)
_refine_ls_number_reflns         14283
_refine_ls_number_parameters     881
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1533
_refine_ls_R_factor_gt           0.0691
_refine_ls_wR_factor_ref         0.1800
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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
N2 N 0.5178(5) 0.5914(4) 0.3501(3) 0.0416(15) Uani 1 1 d . . .
C25 C 0.5173(6) 0.5505(4) 0.2348(4) 0.0382(18) Uani 1 1 d . . .
C26 C 0.4788(5) 0.6043(4) 0.2882(4) 0.0354(17) Uani 1 1 d . . .
C27 C 0.4021(6) 0.6716(4) 0.2539(4) 0.0413(19) Uani 1 1 d . . .
H27 H 0.3751 0.7086 0.2866 0.050 Uiso 1 1 calc R . .
C35 C 0.3105(6) 0.6243(5) 0.2081(4) 0.049(2) Uani 1 1 d . . .
C40 C 0.2003(7) 0.6354(6) 0.2106(5) 0.065(3) Uani 1 1 d . . .
H40 H 0.1760 0.6688 0.2432 0.078 Uiso 1 1 calc R . .
C39 C 0.1279(8) 0.5932(8) 0.1610(6) 0.082(3) Uani 1 1 d . . .
H39 H 0.0529 0.5998 0.1595 0.099 Uiso 1 1 calc R . .
C37 C 0.2714(8) 0.5325(5) 0.1139(4) 0.069(3) Uani 1 1 d . . .
H37 H 0.2948 0.4970 0.0823 0.082 Uiso 1 1 calc R . .
C36 C 0.3478(6) 0.5752(5) 0.1605(4) 0.047(2) Uani 1 1 d . . .
C28 C 0.4712(6) 0.5745(4) 0.1630(4) 0.0425(19) Uani 1 1 d . . .
H28 H 0.4953 0.5390 0.1283 0.051 Uiso 1 1 calc R . .
C30 C 0.5582(7) 0.6975(6) 0.1077(5) 0.067(3) Uani 1 1 d . . .
H30 H 0.5837 0.6639 0.0756 0.080 Uiso 1 1 calc R . .
C31 C 0.5746(9) 0.7826(7) 0.1081(6) 0.090(3) Uani 1 1 d . . .
H31 H 0.6104 0.8059 0.0749 0.108 Uiso 1 1 calc R . .
C32 C 0.5398(9) 0.8322(6) 0.1555(6) 0.083(3) Uani 1 1 d . . .
H32 H 0.5540 0.8883 0.1550 0.100 Uiso 1 1 calc R . .
C33 C 0.4840(7) 0.8003(5) 0.2040(5) 0.060(2) Uani 1 1 d . . .
H33 H 0.4586 0.8346 0.2357 0.072 Uiso 1 1 calc R . .
C34 C 0.4659(6) 0.7154(5) 0.2053(4) 0.047(2) Uani 1 1 d . . .
C29 C 0.5028(7) 0.6657(5) 0.1567(4) 0.049(2) Uani 1 1 d . . .
C10 C 0.4901(8) 0.3481(6) 0.1824(6) 0.078(3) Uani 1 1 d . . .
H10 H 0.4545 0.3867 0.2098 0.093 Uiso 1 1 calc R . .
C8 C 0.6011(7) 0.3824(5) 0.1758(4) 0.058(2) Uani 1 1 d . . .
C9 C 0.6471(7) 0.4504(5) 0.2121(4) 0.051(2) Uani 1 1 d . . .
C4 C 0.7523(7) 0.4796(6) 0.2088(5) 0.064(2) Uani 1 1 d . . .
C2 C 0.8056(8) 0.5470(6) 0.2543(7) 0.098(4) Uani 1 1 d . . .
H2 H 0.7578 0.5593 0.2880 0.117 Uiso 1 1 calc R . .
C5 C 0.8092(8) 0.4403(7) 0.1619(5) 0.081(3) Uani 1 1 d . . .
H5 H 0.8775 0.4598 0.1555 0.097 Uiso 1 1 calc R . .
C6 C 0.7637(10) 0.3724(8) 0.1251(5) 0.088(4) Uani 1 1 d . . .
H6 H 0.8025 0.3465 0.0947 0.106 Uiso 1 1 calc R . .
C7 C 0.6627(9) 0.3432(6) 0.1329(5) 0.076(3) Uani 1 1 d . . .
H7 H 0.6351 0.2965 0.1090 0.091 Uiso 1 1 calc R . .
C20 C 0.5664(7) 0.7109(6) 0.4244(5) 0.061(2) Uani 1 1 d . . .
C21 C 0.4937(6) 0.6456(4) 0.4034(4) 0.0380(17) Uani 1 1 d . . .
C16 C 0.4055(7) 0.6308(5) 0.4357(4) 0.048(2) Uani 1 1 d . . .
C17 C 0.3892(8) 0.6816(5) 0.4894(4) 0.059(2) Uani 1 1 d . . .
H17 H 0.3309 0.6716 0.5127 0.070 Uiso 1 1 calc R . .
C18 C 0.4587(9) 0.7470(6) 0.5089(4) 0.060(2) Uani 1 1 d . . .
H18 H 0.4455 0.7819 0.5439 0.072 Uiso 1 1 calc R . .
C14 C 0.3281(7) 0.5586(6) 0.4164(5) 0.063(2) Uani 1 1 d . . .
H14 H 0.3495 0.5314 0.3764 0.076 Uiso 1 1 calc R . .
C13 C 0.2077(8) 0.5865(7) 0.3972(5) 0.092(3) Uani 1 1 d . . .
H13A H 0.1762 0.5936 0.4381 0.137 Uiso 1 1 calc R . .
H13B H 0.1671 0.5457 0.3687 0.137 Uiso 1 1 calc R . .
H13C H 0.2050 0.6377 0.3729 0.137 Uiso 1 1 calc R . .
C15 C 0.3358(10) 0.4939(6) 0.4755(5) 0.106(4) Uani 1 1 d . . .
H15A H 0.4067 0.4684 0.4819 0.159 Uiso 1 1 calc R . .
H15B H 0.2803 0.4528 0.4637 0.159 Uiso 1 1 calc R . .
H15C H 0.3251 0.5208 0.5171 0.159 Uiso 1 1 calc R . .
N4 N 0.9697(4) 0.6194(3) 0.8646(3) 0.0332(14) Uani 1 1 d . . .
C55 C 1.0555(6) 0.6543(4) 0.9140(4) 0.0415(19) Uani 1 1 d . . .
C60 C 1.1620(6) 0.6241(5) 0.9133(4) 0.048(2) Uani 1 1 d . . .
C59 C 1.2446(7) 0.6557(6) 0.9620(5) 0.058(2) Uani 1 1 d . . .
H59 H 1.3160 0.6373 0.9631 0.070 Uiso 1 1 calc R . .
C58 C 1.2230(8) 0.7145(6) 1.0096(5) 0.069(3) Uani 1 1 d . . .
H58 H 1.2800 0.7354 1.0413 0.082 Uiso 1 1 calc R . .
C57 C 1.1171(7) 0.7417(5) 1.0098(4) 0.059(2) Uani 1 1 d . . .
H57 H 1.1030 0.7808 1.0415 0.071 Uiso 1 1 calc R . .
C56 C 1.0320(7) 0.7104(5) 0.9624(4) 0.052(2) Uani 1 1 d . . .
C61 C 0.9161(7) 0.7398(6) 0.9642(4) 0.062(2) Uani 1 1 d . . .
H61 H 0.8654 0.7082 0.9308 0.074 Uiso 1 1 calc R . .
C63 C 0.8847(9) 0.7284(7) 1.0344(6) 0.098(4) Uani 1 1 d . . .
H63A H 0.9378 0.7549 1.0681 0.147 Uiso 1 1 calc R . .
H63B H 0.8824 0.6708 1.0446 0.147 Uiso 1 1 calc R . .
H63C H 0.8138 0.7522 1.0351 0.147 Uiso 1 1 calc R . .
C62 C 0.9045(9) 0.8299(7) 0.9460(6) 0.099(4) Uani 1 1 d . . .
H62A H 0.9516 0.8616 0.9795 0.149 Uiso 1 1 calc R . .
H62B H 0.8299 0.8466 0.9453 0.149 Uiso 1 1 calc R . .
H62C H 0.9246 0.8386 0.9017 0.149 Uiso 1 1 calc R . .
C64 C 1.1859(7) 0.5574(5) 0.8655(4) 0.055(2) Uani 1 1 d . . .
H64 H 1.1256 0.5557 0.8269 0.066 Uiso 1 1 calc R . .
C65 C 1.2932(7) 0.5691(6) 0.8369(5) 0.077(3) Uani 1 1 d . . .
H65A H 1.2992 0.6253 0.8233 0.116 Uiso 1 1 calc R . .
H65B H 1.2932 0.5339 0.7980 0.116 Uiso 1 1 calc R . .
H65C H 1.3541 0.5554 0.8715 0.116 Uiso 1 1 calc R . .
C54 C 0.9449(5) 0.6522(4) 0.8042(4) 0.0354(17) Uani 1 1 d . . .
C53 C 0.8728(6) 0.6037(4) 0.7514(4) 0.0353(17) Uani 1 1 d . . .
C74 C 0.9879(6) 0.7284(4) 0.7739(4) 0.045(2) Uani 1 1 d . . .
H74 H 1.0363 0.7608 0.8080 0.054 Uiso 1 1 calc R . .
C67 C 0.8595(6) 0.6440(4) 0.6820(4) 0.0412(19) Uani 1 1 d . . .
H67 H 0.8113 0.6132 0.6467 0.049 Uiso 1 1 calc R . .
C68 C 0.9749(7) 0.6522(5) 0.6671(4) 0.048(2) Uani 1 1 d . . .
C73 C 1.0445(6) 0.6984(5) 0.7170(4) 0.052(2) Uani 1 1 d . . .
C72 C 1.1524(7) 0.7113(6) 0.7088(5) 0.072(3) Uani 1 1 d . . .
H72 H 1.1978 0.7433 0.7404 0.086 Uiso 1 1 calc R . .
C71 C 1.1931(9) 0.6769(7) 0.6541(7) 0.086(3) Uani 1 1 d . . .
H71 H 1.2662 0.6835 0.6496 0.104 Uiso 1 1 calc R . .
C69 C 1.0117(8) 0.6199(6) 0.6127(5) 0.071(3) Uani 1 1 d . . .
H69 H 0.9660 0.5899 0.5797 0.085 Uiso 1 1 calc R . .
C75 C 0.8872(7) 0.7755(5) 0.7421(4) 0.049(2) Uani 1 1 d . . .
C76 C 0.8168(6) 0.7302(5) 0.6937(4) 0.0429(19) Uani 1 1 d . . .
C77 C 0.7236(7) 0.7657(5) 0.6587(4) 0.060(2) Uani 1 1 d . . .
H77 H 0.6786 0.7360 0.6252 0.072 Uiso 1 1 calc R . .
C78 C 0.6963(9) 0.8465(6) 0.6732(6) 0.078(3) Uani 1 1 d . . .
H78 H 0.6322 0.8701 0.6504 0.093 Uiso 1 1 calc R . .
C80 C 0.8591(8) 0.8567(5) 0.7562(5) 0.070(3) Uani 1 1 d . . .
H80 H 0.9043 0.8873 0.7890 0.084 Uiso 1 1 calc R . .
C44 C 0.8579(6) 0.4068(5) 0.7116(4) 0.047(2) Uani 1 1 d . . .
C49 C 0.7903(6) 0.4727(4) 0.7208(3) 0.0386(17) Uani 1 1 d . . .
C48 C 0.6834(6) 0.4816(5) 0.6890(3) 0.0436(18) Uani 1 1 d . . .
C47 C 0.6410(7) 0.4215(5) 0.6437(4) 0.057(2) Uani 1 1 d . . .
H47 H 0.5700 0.4264 0.6200 0.068 Uiso 1 1 calc R . .
C81 C 0.6456(8) 0.5184(8) 0.9807(6) 0.104(4) Uani 1 1 d . . .
H81A H 0.6789 0.4760 0.9565 0.125 Uiso 1 1 calc R . .
H81B H 0.6908 0.5261 1.0251 0.125 Uiso 1 1 calc R . .
C46 C 0.7041(8) 0.3530(5) 0.6332(4) 0.066(3) Uani 1 1 d . . .
H46 H 0.6736 0.3119 0.6033 0.080 Uiso 1 1 calc R . .
C45 C 0.8101(8) 0.3449(6) 0.6658(4) 0.060(2) Uani 1 1 d . . .
H45 H 0.8507 0.2988 0.6579 0.072 Uiso 1 1 calc R . .
C42 C 0.9733(6) 0.3951(5) 0.7470(4) 0.053(2) Uani 1 1 d . . .
H42 H 0.9844 0.4338 0.7854 0.063 Uiso 1 1 calc R . .
C41 C 1.0556(8) 0.4198(8) 0.6990(6) 0.102(4) Uani 1 1 d . . .
H41A H 1.0405 0.3887 0.6573 0.154 Uiso 1 1 calc R . .
H41B H 1.1289 0.4086 0.7213 0.154 Uiso 1 1 calc R . .
H41C H 1.0482 0.4774 0.6887 0.154 Uiso 1 1 calc R . .
C79 C 0.7648(9) 0.8906(6) 0.7213(5) 0.078(3) Uani 1 1 d . . .
H79 H 0.7470 0.9446 0.7305 0.093 Uiso 1 1 calc R . .
C3 C 0.9183(9) 0.5245(9) 0.2938(7) 0.132(5) Uani 1 1 d . . .
H3A H 0.9176 0.4684 0.3088 0.198 Uiso 1 1 calc R . .
H3B H 0.9354 0.5599 0.3329 0.198 Uiso 1 1 calc R . .
H3C H 0.9725 0.5310 0.2646 0.198 Uiso 1 1 calc R . .
C38 C 0.1645(9) 0.5427(7) 0.1148(6) 0.082(3) Uani 1 1 d . . .
H38 H 0.1141 0.5146 0.0831 0.099 Uiso 1 1 calc R . .
C70 C 1.1247(11) 0.6339(7) 0.6076(6) 0.089(3) Uani 1 1 d . . .
H70 H 1.1519 0.6120 0.5703 0.107 Uiso 1 1 calc R . .
C50 C 0.6099(6) 0.5519(5) 0.7034(4) 0.048(2) Uani 1 1 d . . .
H50 H 0.6575 0.5965 0.7241 0.057 Uiso 1 1 calc R . .
C51 C 0.5394(8) 0.5863(6) 0.6394(5) 0.081(3) Uani 1 1 d . . .
H51A H 0.5810 0.5875 0.6025 0.121 Uiso 1 1 calc R . .
H51B H 0.5165 0.6411 0.6484 0.121 Uiso 1 1 calc R . .
H51C H 0.4761 0.5521 0.6271 0.121 Uiso 1 1 calc R . .
C52 C 0.5373(8) 0.5257(6) 0.7562(5) 0.078(3) Uani 1 1 d . . .
H52A H 0.4909 0.4810 0.7380 0.117 Uiso 1 1 calc R . .
H52B H 0.4928 0.5713 0.7657 0.117 Uiso 1 1 calc R . .
H52C H 0.5828 0.5085 0.7977 0.117 Uiso 1 1 calc R . .
N3 N 0.8427(4) 0.5337(3) 0.7700(3) 0.0357(14) Uani 1 1 d . . .
C66 C 1.1906(7) 0.4746(6) 0.9019(5) 0.074(3) Uani 1 1 d . . .
H66A H 1.2467 0.4759 0.9415 0.111 Uiso 1 1 calc R . .
H66B H 1.2068 0.4322 0.8713 0.111 Uiso 1 1 calc R . .
H66C H 1.1212 0.4635 0.9158 0.111 Uiso 1 1 calc R . .
C43 C 0.9998(9) 0.3109(5) 0.7771(6) 0.091(4) Uani 1 1 d . . .
H43A H 0.9531 0.2991 0.8102 0.136 Uiso 1 1 calc R . .
H43B H 1.0749 0.3094 0.7989 0.136 Uiso 1 1 calc R . .
H43C H 0.9882 0.2705 0.7413 0.136 Uiso 1 1 calc R . .
C1 C 0.8136(11) 0.6244(8) 0.2122(10) 0.170(7) Uani 1 1 d . . .
H1A H 0.8606 0.6143 0.1790 0.254 Uiso 1 1 calc R . .
H1B H 0.8432 0.6684 0.2419 0.254 Uiso 1 1 calc R . .
H1C H 0.7420 0.6394 0.1892 0.254 Uiso 1 1 calc R . .
C22 C 0.6672(8) 0.7235(7) 0.3905(6) 0.090(3) Uani 1 1 d . . .
H22 H 0.6604 0.6880 0.3500 0.108 Uiso 1 1 calc R . .
C24 C 0.7689(10) 0.7017(12) 0.4361(10) 0.201(9) Uani 1 1 d . . .
H24A H 0.8284 0.7008 0.4104 0.301 Uiso 1 1 calc R . .
H24B H 0.7611 0.6484 0.4556 0.301 Uiso 1 1 calc R . .
H24C H 0.7835 0.7417 0.4721 0.301 Uiso 1 1 calc R . .
C23 C 0.6779(12) 0.8126(10) 0.3674(8) 0.151(6) Uani 1 1 d . . .
H23A H 0.7022 0.8466 0.4066 0.226 Uiso 1 1 calc R . .
H23B H 0.6081 0.8318 0.3446 0.226 Uiso 1 1 calc R . .
H23C H 0.7302 0.8154 0.3365 0.226 Uiso 1 1 calc R . .
Cl1 Cl 0.92401(16) 0.51156(16) 0.98596(10) 0.0673(6) Uani 1 1 d . . .
Cl2 Cl 0.77695(19) 0.40309(13) 0.86759(11) 0.0644(6) Uani 1 1 d . . .
Cl3 Cl 0.6505(4) 0.4982(3) 0.47334(14) 0.178(2) Uani 1 1 d . . .
Cl4 Cl 0.6761(3) 0.36276(18) 0.36058(15) 0.1156(12) Uani 1 1 d . . .
Cl5 Cl 0.6400(3) 0.6101(2) 0.93436(19) 0.1262(12) Uani 1 1 d . . .
Cl6 Cl 0.5151(2) 0.4874(2) 0.99193(15) 0.1132(11) Uani 1 1 d . . .
Cu1 Cu 0.87926(6) 0.51451(5) 0.87394(4) 0.0404(2) Uani 1 1 d . . .
Cu2 Cu 0.61265(8) 0.48667(6) 0.36296(5) 0.0544(3) Uani 1 1 d . . .
N1 N 0.5880(4) 0.4954(4) 0.2589(3) 0.0411(15) Uani 1 1 d . . .
C19 C 0.5471(9) 0.7602(6) 0.4764(5) 0.072(3) Uani 1 1 d . . .
H19 H 0.5945 0.8035 0.4902 0.086 Uiso 1 1 calc R . .
Cl7 Cl 0.0616(5) 0.7799(4) 0.4779(3) 0.191(2) Uani 1 1 d . . .
Cl8 Cl -0.0184(8) 0.9325(7) 0.5205(4) 0.339(6) Uani 1 1 d . . .
C82 C 0.0845(18) 0.8743(17) 0.5178(15) 0.34(2) Uani 1 1 d . . .
H82A H 0.1200 0.8646 0.5645 0.405 Uiso 1 1 calc R . .
H82B H 0.1360 0.9043 0.4949 0.405 Uiso 1 1 calc R . .
C11 C 0.5034(10) 0.2634(7) 0.2216(7) 0.111(4) Uani 1 1 d . . .
H11A H 0.5480 0.2272 0.1994 0.167 Uiso 1 1 calc R . .
H11B H 0.4326 0.2391 0.2212 0.167 Uiso 1 1 calc R . .
H11C H 0.5377 0.2724 0.2681 0.167 Uiso 1 1 calc R . .
C12 C 0.4151(11) 0.3343(8) 0.1165(7) 0.132(5) Uani 1 1 d . . .
H12A H 0.4072 0.3845 0.0907 0.198 Uiso 1 1 calc R . .
H12B H 0.3448 0.3170 0.1258 0.198 Uiso 1 1 calc R . .
H12C H 0.4450 0.2926 0.0906 0.198 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
N2 C26 1.259(8) . ?
N2 C21 1.442(9) . ?
N2 Cu2 2.062(6) . ?
C25 N1 1.290(8) . ?
C25 C28 1.495(10) . ?
C25 C26 1.506(9) . ?
C26 C27 1.535(9) . ?
C27 C34 1.516(11) . ?
C27 C35 1.539(10) . ?
C27 H27 0.9800 . ?
C35 C36 1.369(10) . ?
C35 C40 1.384(11) . ?
C40 C39 1.399(14) . ?
C40 H40 0.9300 . ?
C39 C38 1.360(14) . ?
C39 H39 0.9300 . ?
C37 C38 1.335(13) . ?
C37 C36 1.396(11) . ?
C37 H37 0.9300 . ?
C36 C28 1.520(10) . ?
C28 C29 1.544(10) . ?
C28 H28 0.9800 . ?
C30 C29 1.376(11) . ?
C30 C31 1.398(13) . ?
C30 H30 0.9300 . ?
C31 C32 1.358(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.372(12) . ?
C32 H32 0.9300 . ?
C33 C34 1.401(11) . ?
C33 H33 0.9300 . ?
C34 C29 1.389(11) . ?
C10 C12 1.490(15) . ?
C10 C8 1.507(12) . ?
C10 C11 1.577(15) . ?
C10 H10 0.9800 . ?
C8 C9 1.391(11) . ?
C8 C7 1.385(12) . ?
C9 C4 1.397(11) . ?
C9 N1 1.465(9) . ?
C4 C5 1.405(12) . ?
C4 C2 1.504(13) . ?
C2 C1 1.523(17) . ?
C2 C3 1.529(15) . ?
C2 H2 0.9800 . ?
C5 C6 1.392(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C20 C19 1.354(13) . ?
C20 C21 1.411(11) . ?
C20 C22 1.523(13) . ?
C21 C16 1.371(10) . ?
C16 C17 1.388(11) . ?
C16 C14 1.526(11) . ?
C17 C18 1.383(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(12) . ?
C18 H18 0.9300 . ?
C14 C13 1.545(12) . ?
C14 C15 1.564(12) . ?
C14 H14 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
N4 C54 1.300(8) . ?
N4 C55 1.439(8) . ?
N4 Cu1 2.066(5) . ?
C55 C56 1.388(10) . ?
C55 C60 1.409(10) . ?
C60 C59 1.386(11) . ?
C60 C64 1.500(11) . ?
C59 C58 1.398(12) . ?
C59 H59 0.9300 . ?
C58 C57 1.383(12) . ?
C58 H58 0.9300 . ?
C57 C56 1.388(11) . ?
C57 H57 0.9300 . ?
C56 C61 1.518(11) . ?
C61 C62 1.511(13) . ?
C61 C63 1.513(12) . ?
C61 H61 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 C66 1.524(12) . ?
C64 C65 1.537(11) . ?
C64 H64 0.9800 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C54 C53 1.487(9) . ?
C54 C74 1.511(10) . ?
C53 N3 1.270(9) . ?
C53 C67 1.507(10) . ?
C74 C73 1.500(11) . ?
C74 C75 1.512(10) . ?
C74 H74 0.9800 . ?
C67 C68 1.510(11) . ?
C67 C76 1.529(10) . ?
C67 H67 0.9800 . ?
C68 C69 1.341(11) . ?
C68 C73 1.418(11) . ?
C73 C72 1.387(11) . ?
C72 C71 1.383(13) . ?
C72 H72 0.9300 . ?
C71 C70 1.343(15) . ?
C71 H71 0.9300 . ?
C69 C70 1.436(14) . ?
C69 H69 0.9300 . ?
C75 C76 1.396(10) . ?
C75 C80 1.405(11) . ?
C76 C77 1.374(10) . ?
C77 C78 1.398(13) . ?
C77 H77 0.9300 . ?
C78 C79 1.372(13) . ?
C78 H78 0.9300 . ?
C80 C79 1.372(12) . ?
C80 H80 0.9300 . ?
C44 C49 1.391(10) . ?
C44 C45 1.419(11) . ?
C44 C42 1.497(11) . ?
C49 C48 1.378(9) . ?
C49 N3 1.466(8) . ?
C48 C47 1.372(10) . ?
C48 C50 1.517(10) . ?
C47 C46 1.396(12) . ?
C47 H47 0.9300 . ?
C81 Cl6 1.739(11) . ?
C81 Cl5 1.746(12) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C46 C45 1.371(11) . ?
C46 H46 0.9300 . ?
C45 H45 0.9300 . ?
C42 C43 1.508(11) . ?
C42 C41 1.553(12) . ?
C42 H42 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C79 H79 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C38 H38 0.9300 . ?
C70 H70 0.9300 . ?
C50 C51 1.524(11) . ?
C50 C52 1.543(11) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
N3 Cu1 2.058(6) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C22 C24 1.468(17) . ?
C22 C23 1.534(18) . ?
C22 H22 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
Cl1 Cu1 2.197(2) . ?
Cl2 Cu1 2.203(2) . ?
Cl3 Cu2 2.167(3) . ?
Cl4 Cu2 2.167(3) . ?
Cu2 N1 2.037(6) . ?
C19 H19 0.9300 . ?
Cl7 C82 1.73(2) . ?
Cl8 C82 1.59(2) . ?
C82 H82A 0.9700 . ?
C82 H82B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C26 N2 C21 121.2(6) . . ?
C26 N2 Cu2 112.2(5) . . ?
C21 N2 Cu2 126.6(5) . . ?
N1 C25 C28 131.7(7) . . ?
N1 C25 C26 114.6(6) . . ?
C28 C25 C26 113.6(6) . . ?
N2 C26 C25 118.1(6) . . ?
N2 C26 C27 131.4(6) . . ?
C25 C26 C27 110.3(6) . . ?
C34 C27 C26 105.5(6) . . ?
C34 C27 C35 105.7(6) . . ?
C26 C27 C35 104.3(6) . . ?
C34 C27 H27 113.5 . . ?
C26 C27 H27 113.5 . . ?
C35 C27 H27 113.5 . . ?
C36 C35 C40 122.9(8) . . ?
C36 C35 C27 113.5(7) . . ?
C40 C35 C27 123.3(8) . . ?
C35 C40 C39 115.7(9) . . ?
C35 C40 H40 122.1 . . ?
C39 C40 H40 122.1 . . ?
C38 C39 C40 121.5(9) . . ?
C38 C39 H39 119.2 . . ?
C40 C39 H39 119.2 . . ?
C38 C37 C36 119.7(9) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C35 C36 C37 118.5(8) . . ?
C35 C36 C28 115.5(7) . . ?
C37 C36 C28 126.0(8) . . ?
C25 C28 C36 105.0(6) . . ?
C25 C28 C29 105.3(6) . . ?
C36 C28 C29 104.8(6) . . ?
C25 C28 H28 113.6 . . ?
C36 C28 H28 113.6 . . ?
C29 C28 H28 113.6 . . ?
C29 C30 C31 117.2(9) . . ?
C29 C30 H30 121.4 . . ?
C31 C30 H30 121.4 . . ?
C32 C31 C30 122.0(10) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 120.7(9) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C34 119.0(8) . . ?
C32 C33 H33 120.5 . . ?
C34 C33 H33 120.5 . . ?
C29 C34 C33 119.4(8) . . ?
C29 C34 C27 115.4(7) . . ?
C33 C34 C27 125.1(7) . . ?
C30 C29 C34 121.7(8) . . ?
C30 C29 C28 125.5(8) . . ?
C34 C29 C28 112.8(7) . . ?
C12 C10 C8 115.3(11) . . ?
C12 C10 C11 107.5(9) . . ?
C8 C10 C11 110.0(8) . . ?
C12 C10 H10 107.9 . . ?
C8 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C9 C8 C7 117.6(9) . . ?
C9 C8 C10 123.6(8) . . ?
C7 C8 C10 118.8(8) . . ?
C8 C9 C4 123.5(8) . . ?
C8 C9 N1 121.3(7) . . ?
C4 C9 N1 115.1(7) . . ?
C9 C4 C5 116.6(9) . . ?
C9 C4 C2 122.8(8) . . ?
C5 C4 C2 120.6(9) . . ?
C4 C2 C1 109.7(11) . . ?
C4 C2 C3 114.0(9) . . ?
C1 C2 C3 110.1(9) . . ?
C4 C2 H2 107.6 . . ?
C1 C2 H2 107.6 . . ?
C3 C2 H2 107.6 . . ?
C6 C5 C4 120.2(9) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C5 121.1(9) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C8 120.8(10) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C19 C20 C21 119.2(8) . . ?
C19 C20 C22 120.8(9) . . ?
C21 C20 C22 120.0(8) . . ?
C16 C21 C20 120.8(7) . . ?
C16 C21 N2 120.5(7) . . ?
C20 C21 N2 118.6(7) . . ?
C21 C16 C17 118.6(8) . . ?
C21 C16 C14 122.3(7) . . ?
C17 C16 C14 119.1(8) . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 119.8(8) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C16 C14 C13 112.1(8) . . ?
C16 C14 C15 111.9(7) . . ?
C13 C14 C15 108.8(8) . . ?
C16 C14 H14 108.0 . . ?
C13 C14 H14 108.0 . . ?
C15 C14 H14 108.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C54 N4 C55 120.2(6) . . ?
C54 N4 Cu1 111.7(4) . . ?
C55 N4 Cu1 128.0(5) . . ?
C56 C55 C60 122.4(7) . . ?
C56 C55 N4 121.0(7) . . ?
C60 C55 N4 116.4(6) . . ?
C59 C60 C55 116.7(8) . . ?
C59 C60 C64 120.6(7) . . ?
C55 C60 C64 122.6(7) . . ?
C60 C59 C58 121.5(8) . . ?
C60 C59 H59 119.2 . . ?
C58 C59 H59 119.2 . . ?
C57 C58 C59 120.3(8) . . ?
C57 C58 H58 119.9 . . ?
C59 C58 H58 119.9 . . ?
C58 C57 C56 119.8(8) . . ?
C58 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
C57 C56 C55 119.1(8) . . ?
C57 C56 C61 119.1(8) . . ?
C55 C56 C61 121.8(7) . . ?
C62 C61 C63 108.0(8) . . ?
C62 C61 C56 110.7(8) . . ?
C63 C61 C56 111.5(7) . . ?
C62 C61 H61 108.9 . . ?
C63 C61 H61 108.9 . . ?
C56 C61 H61 108.9 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C60 C64 C66 109.9(7) . . ?
C60 C64 C65 114.3(7) . . ?
C66 C64 C65 108.4(7) . . ?
C60 C64 H64 108.1 . . ?
C66 C64 H64 108.1 . . ?
C65 C64 H64 108.1 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N4 C54 C53 117.1(6) . . ?
N4 C54 C74 130.9(6) . . ?
C53 C54 C74 111.5(6) . . ?
N3 C53 C54 116.3(7) . . ?
N3 C53 C67 131.3(6) . . ?
C54 C53 C67 112.0(6) . . ?
C73 C74 C54 105.5(6) . . ?
C73 C74 C75 107.7(6) . . ?
C54 C74 C75 105.2(6) . . ?
C73 C74 H74 112.6 . . ?
C54 C74 H74 112.6 . . ?
C75 C74 H74 112.6 . . ?
C68 C67 C53 104.4(6) . . ?
C68 C67 C76 108.1(6) . . ?
C53 C67 C76 104.5(6) . . ?
C68 C67 H67 113.0 . . ?
C53 C67 H67 113.0 . . ?
C76 C67 H67 113.0 . . ?
C69 C68 C73 121.4(8) . . ?
C69 C68 C67 125.2(8) . . ?
C73 C68 C67 113.4(7) . . ?
C72 C73 C68 119.1(8) . . ?
C72 C73 C74 127.8(8) . . ?
C68 C73 C74 113.1(7) . . ?
C73 C72 C71 120.6(10) . . ?
C73 C72 H72 119.7 . . ?
C71 C72 H72 119.7 . . ?
C70 C71 C72 118.6(10) . . ?
C70 C71 H71 120.7 . . ?
C72 C71 H71 120.7 . . ?
C68 C69 C70 117.1(9) . . ?
C68 C69 H69 121.5 . . ?
C70 C69 H69 121.5 . . ?
C76 C75 C80 119.0(8) . . ?
C76 C75 C74 113.6(7) . . ?
C80 C75 C74 127.4(8) . . ?
C77 C76 C75 120.2(8) . . ?
C77 C76 C67 126.3(7) . . ?
C75 C76 C67 113.3(7) . . ?
C76 C77 C78 120.2(9) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C79 C78 C77 119.5(9) . . ?
C79 C78 H78 120.3 . . ?
C77 C78 H78 120.3 . . ?
C79 C80 C75 119.8(9) . . ?
C79 C80 H80 120.1 . . ?
C75 C80 H80 120.1 . . ?
C49 C44 C45 115.7(7) . . ?
C49 C44 C42 125.8(7) . . ?
C45 C44 C42 118.5(7) . . ?
C48 C49 C44 125.0(7) . . ?
C48 C49 N3 121.5(6) . . ?
C44 C49 N3 113.4(6) . . ?
C47 C48 C49 117.5(7) . . ?
C47 C48 C50 118.9(7) . . ?
C49 C48 C50 123.5(7) . . ?
C48 C47 C46 120.2(8) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
Cl6 C81 Cl5 110.9(6) . . ?
Cl6 C81 H81A 109.5 . . ?
Cl5 C81 H81A 109.5 . . ?
Cl6 C81 H81B 109.5 . . ?
Cl5 C81 H81B 109.5 . . ?
H81A C81 H81B 108.1 . . ?
C45 C46 C47 121.4(8) . . ?
C45 C46 H46 119.3 . . ?
C47 C46 H46 119.3 . . ?
C46 C45 C44 120.1(8) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C42 C43 115.5(7) . . ?
C44 C42 C41 110.5(7) . . ?
C43 C42 C41 110.8(8) . . ?
C44 C42 H42 106.5 . . ?
C43 C42 H42 106.5 . . ?
C41 C42 H42 106.5 . . ?
C42 C41 H41A 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C42 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C78 C79 C80 121.2(9) . . ?
C78 C79 H79 119.4 . . ?
C80 C79 H79 119.4 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C37 C38 C39 121.5(10) . . ?
C37 C38 H38 119.3 . . ?
C39 C38 H38 119.3 . . ?
C71 C70 C69 123.2(10) . . ?
C71 C70 H70 118.4 . . ?
C69 C70 H70 118.4 . . ?
C48 C50 C51 113.6(7) . . ?
C48 C50 C52 110.6(6) . . ?
C51 C50 C52 110.2(7) . . ?
C48 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C52 C50 H50 107.4 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 N3 C49 122.2(6) . . ?
C53 N3 Cu1 113.4(5) . . ?
C49 N3 Cu1 124.3(4) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C24 C22 C20 112.2(11) . . ?
C24 C22 C23 107.8(11) . . ?
C20 C22 C23 112.0(10) . . ?
C24 C22 H22 108.2 . . ?
C20 C22 H22 108.2 . . ?
C23 C22 H22 108.2 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 . . ?
N3 Cu1 N4 79.7(2) . . ?
N3 Cu1 Cl1 172.33(18) . . ?
N4 Cu1 Cl1 93.21(16) . . ?
N3 Cu1 Cl2 92.07(17) . . ?
N4 Cu1 Cl2 171.70(16) . . ?
Cl1 Cu1 Cl2 95.09(9) . . ?
N1 Cu2 N2 80.1(2) . . ?
N1 Cu2 Cl3 170.2(2) . . ?
N2 Cu2 Cl3 94.54(19) . . ?
N1 Cu2 Cl4 92.22(19) . . ?
N2 Cu2 Cl4 165.4(2) . . ?
Cl3 Cu2 Cl4 94.72(13) . . ?
C25 N1 C9 119.5(6) . . ?
C25 N1 Cu2 113.9(5) . . ?
C9 N1 Cu2 126.5(5) . . ?
C20 C19 C18 121.0(9) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
Cl8 C82 Cl7 118.0(13) . . ?
Cl8 C82 H82A 107.8 . . ?
Cl7 C82 H82A 107.8 . . ?
Cl8 C82 H82B 107.8 . . ?
Cl7 C82 H82B 107.8 . . ?
H82A C82 H82B 107.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
C21 N2 C26 C25 173.5(6) . . . . ?
Cu2 N2 C26 C25 -7.6(8) . . . . ?
C21 N2 C26 C27 -0.9(12) . . . . ?
Cu2 N2 C26 C27 178.0(6) . . . . ?
N1 C25 C26 N2 0.1(9) . . . . ?
C28 C25 C26 N2 -176.3(6) . . . . ?
N1 C25 C26 C27 175.6(6) . . . . ?
C28 C25 C26 C27 -0.8(8) . . . . ?
N2 C26 C27 C34 119.9(8) . . . . ?
C25 C26 C27 C34 -54.8(7) . . . . ?
N2 C26 C27 C35 -128.9(8) . . . . ?
C25 C26 C27 C35 56.3(7) . . . . ?
C34 C27 C35 C36 52.5(8) . . . . ?
C26 C27 C35 C36 -58.5(8) . . . . ?
C34 C27 C35 C40 -122.3(8) . . . . ?
C26 C27 C35 C40 126.7(8) . . . . ?
C36 C35 C40 C39 -0.2(12) . . . . ?
C27 C35 C40 C39 174.1(8) . . . . ?
C35 C40 C39 C38 1.9(14) . . . . ?
C40 C35 C36 C37 -2.1(12) . . . . ?
C27 C35 C36 C37 -176.9(7) . . . . ?
C40 C35 C36 C28 176.5(7) . . . . ?
C27 C35 C36 C28 1.7(9) . . . . ?
C38 C37 C36 C35 2.7(12) . . . . ?
C38 C37 C36 C28 -175.8(8) . . . . ?
N1 C25 C28 C36 129.9(8) . . . . ?
C26 C25 C28 C36 -54.4(7) . . . . ?
N1 C25 C28 C29 -119.7(8) . . . . ?
C26 C25 C28 C29 56.0(8) . . . . ?
C35 C36 C28 C25 55.5(8) . . . . ?
C37 C36 C28 C25 -126.0(8) . . . . ?
C35 C36 C28 C29 -55.3(8) . . . . ?
C37 C36 C28 C29 123.2(8) . . . . ?
C29 C30 C31 C32 1.4(17) . . . . ?
C30 C31 C32 C33 -1.9(18) . . . . ?
C31 C32 C33 C34 1.7(16) . . . . ?
C32 C33 C34 C29 -1.2(13) . . . . ?
C32 C33 C34 C27 -177.6(8) . . . . ?
C26 C27 C34 C29 57.0(8) . . . . ?
C35 C27 C34 C29 -53.1(8) . . . . ?
C26 C27 C34 C33 -126.5(8) . . . . ?
C35 C27 C34 C33 123.3(8) . . . . ?
C31 C30 C29 C34 -0.9(14) . . . . ?
C31 C30 C29 C28 176.8(9) . . . . ?
C33 C34 C29 C30 0.9(13) . . . . ?
C27 C34 C29 C30 177.5(8) . . . . ?
C33 C34 C29 C28 -177.1(7) . . . . ?
C27 C34 C29 C28 -0.4(10) . . . . ?
C25 C28 C29 C30 125.7(9) . . . . ?
C36 C28 C29 C30 -123.8(9) . . . . ?
C25 C28 C29 C34 -56.4(8) . . . . ?
C36 C28 C29 C34 54.1(9) . . . . ?
C12 C10 C8 C9 129.7(10) . . . . ?
C11 C10 C8 C9 -108.6(10) . . . . ?
C12 C10 C8 C7 -52.3(12) . . . . ?
C11 C10 C8 C7 69.5(12) . . . . ?
C7 C8 C9 C4 -1.7(13) . . . . ?
C10 C8 C9 C4 176.4(9) . . . . ?
C7 C8 C9 N1 -179.8(7) . . . . ?
C10 C8 C9 N1 -1.7(12) . . . . ?
C8 C9 C4 C5 4.8(13) . . . . ?
N1 C9 C4 C5 -177.0(7) . . . . ?
C8 C9 C4 C2 -172.8(9) . . . . ?
N1 C9 C4 C2 5.4(12) . . . . ?
C9 C4 C2 C1 -109.7(10) . . . . ?
C5 C4 C2 C1 72.7(12) . . . . ?
C9 C4 C2 C3 126.2(10) . . . . ?
C5 C4 C2 C3 -51.3(13) . . . . ?
C9 C4 C5 C6 -4.4(14) . . . . ?
C2 C4 C5 C6 173.3(10) . . . . ?
C4 C5 C6 C7 0.9(16) . . . . ?
C5 C6 C7 C8 2.5(16) . . . . ?
C9 C8 C7 C6 -2.1(14) . . . . ?
C10 C8 C7 C6 179.7(10) . . . . ?
C19 C20 C21 C16 -1.2(12) . . . . ?
C22 C20 C21 C16 176.7(8) . . . . ?
C19 C20 C21 N2 -177.3(7) . . . . ?
C22 C20 C21 N2 0.6(11) . . . . ?
C26 N2 C21 C16 90.8(9) . . . . ?
Cu2 N2 C21 C16 -87.9(8) . . . . ?
C26 N2 C21 C20 -93.1(8) . . . . ?
Cu2 N2 C21 C20 88.2(8) . . . . ?
C20 C21 C16 C17 0.1(11) . . . . ?
N2 C21 C16 C17 176.2(7) . . . . ?
C20 C21 C16 C14 -177.2(7) . . . . ?
N2 C21 C16 C14 -1.2(11) . . . . ?
C21 C16 C17 C18 1.7(11) . . . . ?
C14 C16 C17 C18 179.1(7) . . . . ?
C16 C17 C18 C19 -2.4(12) . . . . ?
C21 C16 C14 C13 -124.2(8) . . . . ?
C17 C16 C14 C13 58.4(10) . . . . ?
C21 C16 C14 C15 113.3(9) . . . . ?
C17 C16 C14 C15 -64.1(10) . . . . ?
C54 N4 C55 C56 94.8(9) . . . . ?
Cu1 N4 C55 C56 -89.0(8) . . . . ?
C54 N4 C55 C60 -89.4(8) . . . . ?
Cu1 N4 C55 C60 86.8(8) . . . . ?
C56 C55 C60 C59 -2.4(12) . . . . ?
N4 C55 C60 C59 -178.2(7) . . . . ?
C56 C55 C60 C64 173.7(7) . . . . ?
N4 C55 C60 C64 -2.0(11) . . . . ?
C55 C60 C59 C58 0.0(12) . . . . ?
C64 C60 C59 C58 -176.2(8) . . . . ?
C60 C59 C58 C57 1.2(13) . . . . ?
C59 C58 C57 C56 0.0(13) . . . . ?
C58 C57 C56 C55 -2.3(13) . . . . ?
C58 C57 C56 C61 178.9(8) . . . . ?
C60 C55 C56 C57 3.6(12) . . . . ?
N4 C55 C56 C57 179.1(7) . . . . ?
C60 C55 C56 C61 -177.6(8) . . . . ?
N4 C55 C56 C61 -2.1(12) . . . . ?
C57 C56 C61 C62 65.8(10) . . . . ?
C55 C56 C61 C62 -112.9(9) . . . . ?
C57 C56 C61 C63 -54.5(11) . . . . ?
C55 C56 C61 C63 126.8(9) . . . . ?
C59 C60 C64 C66 79.9(9) . . . . ?
C55 C60 C64 C66 -96.1(9) . . . . ?
C59 C60 C64 C65 -42.1(10) . . . . ?
C55 C60 C64 C65 141.9(8) . . . . ?
C55 N4 C54 C53 167.6(6) . . . . ?
Cu1 N4 C54 C53 -9.2(7) . . . . ?
C55 N4 C54 C74 -3.7(11) . . . . ?
Cu1 N4 C54 C74 179.5(6) . . . . ?
N4 C54 C53 N3 -0.9(9) . . . . ?
C74 C54 C53 N3 172.1(6) . . . . ?
N4 C54 C53 C67 -174.1(6) . . . . ?
C74 C54 C53 C67 -1.2(8) . . . . ?
N4 C54 C74 C73 115.5(8) . . . . ?
C53 C54 C74 C73 -56.2(7) . . . . ?
N4 C54 C74 C75 -130.8(8) . . . . ?
C53 C54 C74 C75 57.5(7) . . . . ?
N3 C53 C67 C68 -114.4(8) . . . . ?
C54 C53 C67 C68 57.5(7) . . . . ?
N3 C53 C67 C76 132.2(8) . . . . ?
C54 C53 C67 C76 -55.9(7) . . . . ?
C53 C67 C68 C69 121.7(8) . . . . ?
C76 C67 C68 C69 -127.4(8) . . . . ?
C53 C67 C68 C73 -58.2(8) . . . . ?
C76 C67 C68 C73 52.6(8) . . . . ?
C69 C68 C73 C72 0.9(12) . . . . ?
C67 C68 C73 C72 -179.2(7) . . . . ?
C69 C68 C73 C74 -179.5(8) . . . . ?
C67 C68 C73 C74 0.4(9) . . . . ?
C54 C74 C73 C72 -122.9(9) . . . . ?
C75 C74 C73 C72 125.1(9) . . . . ?
C54 C74 C73 C68 57.5(8) . . . . ?
C75 C74 C73 C68 -54.5(8) . . . . ?
C68 C73 C72 C71 -2.5(13) . . . . ?
C74 C73 C72 C71 177.9(9) . . . . ?
C73 C72 C71 C70 2.8(15) . . . . ?
C73 C68 C69 C70 0.4(13) . . . . ?
C67 C68 C69 C70 -179.5(8) . . . . ?
C73 C74 C75 C76 55.6(8) . . . . ?
C54 C74 C75 C76 -56.6(8) . . . . ?
C73 C74 C75 C80 -124.6(9) . . . . ?
C54 C74 C75 C80 123.3(8) . . . . ?
C80 C75 C76 C77 2.5(12) . . . . ?
C74 C75 C76 C77 -177.7(7) . . . . ?
C80 C75 C76 C67 178.1(7) . . . . ?
C74 C75 C76 C67 -2.1(9) . . . . ?
C68 C67 C76 C77 123.5(8) . . . . ?
C53 C67 C76 C77 -125.7(8) . . . . ?
C68 C67 C76 C75 -51.8(8) . . . . ?
C53 C67 C76 C75 59.0(8) . . . . ?
C75 C76 C77 C78 -2.7(12) . . . . ?
C67 C76 C77 C78 -177.7(8) . . . . ?
C76 C77 C78 C79 1.8(14) . . . . ?
C76 C75 C80 C79 -1.4(13) . . . . ?
C74 C75 C80 C79 178.7(8) . . . . ?
C45 C44 C49 C48 -0.3(12) . . . . ?
C42 C44 C49 C48 -178.4(7) . . . . ?
C45 C44 C49 N3 178.4(6) . . . . ?
C42 C44 C49 N3 0.3(11) . . . . ?
C44 C49 C48 C47 -1.3(11) . . . . ?
N3 C49 C48 C47 -179.9(7) . . . . ?
C44 C49 C48 C50 176.2(7) . . . . ?
N3 C49 C48 C50 -2.4(11) . . . . ?
C49 C48 C47 C46 2.3(12) . . . . ?
C50 C48 C47 C46 -175.3(7) . . . . ?
C48 C47 C46 C45 -1.8(13) . . . . ?
C47 C46 C45 C44 0.2(13) . . . . ?
C49 C44 C45 C46 0.8(12) . . . . ?
C42 C44 C45 C46 179.1(8) . . . . ?
C49 C44 C42 C43 132.6(9) . . . . ?
C45 C44 C42 C43 -45.5(11) . . . . ?
C49 C44 C42 C41 -100.8(10) . . . . ?
C45 C44 C42 C41 81.1(10) . . . . ?
C77 C78 C79 C80 -0.8(15) . . . . ?
C75 C80 C79 C78 0.6(15) . . . . ?
C36 C37 C38 C39 -1.0(14) . . . . ?
C40 C39 C38 C37 -1.4(16) . . . . ?
C72 C71 C70 C69 -1.6(17) . . . . ?
C68 C69 C70 C71 0.0(16) . . . . ?
C47 C48 C50 C51 -43.5(10) . . . . ?
C49 C48 C50 C51 139.0(8) . . . . ?
C47 C48 C50 C52 80.9(9) . . . . ?
C49 C48 C50 C52 -96.5(9) . . . . ?
C54 C53 N3 C49 -167.6(6) . . . . ?
C67 C53 N3 C49 4.0(11) . . . . ?
C54 C53 N3 Cu1 10.6(7) . . . . ?
C67 C53 N3 Cu1 -177.7(6) . . . . ?
C48 C49 N3 C53 -73.9(9) . . . . ?
C44 C49 N3 C53 107.4(7) . . . . ?
C48 C49 N3 Cu1 108.1(6) . . . . ?
C44 C49 N3 Cu1 -70.7(7) . . . . ?
C19 C20 C22 C24 69.5(15) . . . . ?
C21 C20 C22 C24 -108.4(13) . . . . ?
C19 C20 C22 C23 -51.9(14) . . . . ?
C21 C20 C22 C23 130.2(10) . . . . ?
C53 N3 Cu1 N4 -11.9(5) . . . . ?
C49 N3 Cu1 N4 166.3(5) . . . . ?
C53 N3 Cu1 Cl1 9.7(15) . . . . ?
C49 N3 Cu1 Cl1 -172.1(10) . . . . ?
C53 N3 Cu1 Cl2 168.6(5) . . . . ?
C49 N3 Cu1 Cl2 -13.1(5) . . . . ?
C54 N4 Cu1 N3 11.2(5) . . . . ?
C55 N4 Cu1 N3 -165.3(6) . . . . ?
C54 N4 Cu1 Cl1 -166.0(5) . . . . ?
C55 N4 Cu1 Cl1 17.5(6) . . . . ?
C54 N4 Cu1 Cl2 15.1(15) . . . . ?
C55 N4 Cu1 Cl2 -161.3(9) . . . . ?
C26 N2 Cu2 N1 8.9(5) . . . . ?
C21 N2 Cu2 N1 -172.3(6) . . . . ?
C26 N2 Cu2 Cl3 -179.3(5) . . . . ?
C21 N2 Cu2 Cl3 -0.5(6) . . . . ?
C26 N2 Cu2 Cl4 -50.2(10) . . . . ?
C21 N2 Cu2 Cl4 128.6(7) . . . . ?
C28 C25 N1 C9 7.5(11) . . . . ?
C26 C25 N1 C9 -168.1(6) . . . . ?
C28 C25 N1 Cu2 -176.7(6) . . . . ?
C26 C25 N1 Cu2 7.6(7) . . . . ?
C8 C9 N1 C25 -83.0(9) . . . . ?
C4 C9 N1 C25 98.7(8) . . . . ?
C8 C9 N1 Cu2 101.8(8) . . . . ?
C4 C9 N1 Cu2 -76.5(8) . . . . ?
N2 Cu2 N1 C25 -9.0(5) . . . . ?
Cl3 Cu2 N1 C25 -66.2(13) . . . . ?
Cl4 Cu2 N1 C25 158.5(5) . . . . ?
N2 Cu2 N1 C9 166.4(6) . . . . ?
Cl3 Cu2 N1 C9 109.2(12) . . . . ?
Cl4 Cu2 N1 C9 -26.1(6) . . . . ?
C21 C20 C19 C18 0.5(13) . . . . ?
C22 C20 C19 C18 -177.4(9) . . . . ?
C17 C18 C19 C20 1.3(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.070
