# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1469283'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          553
_chemical_formula_moiety         'C27 H39 Cl Cu N'
_chemical_formula_sum            'C27 H39 Cl Cu N'
_chemical_formula_weight         476.58

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

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

_cell_length_a                   15.92090(10)
_cell_length_b                   19.4144(2)
_cell_length_c                   16.2447(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.6310(10)
_cell_angle_gamma                90.00
_cell_volume                     4879.72(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    20691
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      30.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6406
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_process_details   
;                                                             
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
 Empirical absorption correction using spherical harmonics,   
  implemented in SCALE3 ABSPACK scaling algorithm.            
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            80046
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.93
_diffrn_reflns_theta_max         28.00
_reflns_number_total             11765
_reflns_number_gt                9821
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_cell_refinement       
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_reduction        
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'


_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)+(0.0400P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11765
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0786
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_restrained_S_all      0.994
_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
Cu1A Cu 0.985091(13) 0.364765(11) 0.021195(13) 0.01890(6) Uani 1 1 d . . .
Cu1B Cu 0.440968(13) 0.219987(11) 1.006317(13) 0.01787(6) Uani 1 1 d . . .
Cl1B Cl 0.51798(3) 0.21209(2) 1.13124(3) 0.02642(10) Uani 1 1 d . . .
Cl1A Cl 1.11042(3) 0.37456(3) 0.00032(3) 0.03060(11) Uani 1 1 d . . .
N1A N 0.85631(8) 0.31944(7) 0.10171(8) 0.0144(3) Uani 1 1 d . . .
C27A C 0.74718(11) 0.22555(9) 0.07937(12) 0.0224(4) Uani 1 1 d . . .
H27A H 0.6874 0.2146 0.0746 0.034 Uiso 1 1 calc R . .
H27B H 0.7825 0.1995 0.1248 0.034 Uiso 1 1 calc R . .
H27C H 0.7626 0.2143 0.0273 0.034 Uiso 1 1 calc R . .
C6B C 0.32875(11) 0.06633(9) 0.91779(10) 0.0187(3) Uani 1 1 d . . .
C14B C 0.25458(11) 0.09333(10) 0.95291(11) 0.0218(4) Uani 1 1 d . . .
H14A H 0.2380 0.1388 0.9281 0.026 Uiso 1 1 calc R . .
N2B N 0.34351(9) 0.17641(7) 0.84675(8) 0.0154(3) Uani 1 1 d . . .
C1A C 0.87250(10) 0.34916(8) 0.03504(10) 0.0150(3) Uani 1 1 d . . .
C24A C 0.69237(11) 0.45508(9) -0.11424(11) 0.0213(4) Uani 1 1 d . . .
H24A H 0.6480 0.4449 -0.0841 0.026 Uiso 1 1 calc R . .
H24B H 0.6876 0.5033 -0.1303 0.026 Uiso 1 1 calc R . .
C4A C 0.76159(10) 0.30250(9) 0.09748(10) 0.0173(3) Uani 1 1 d . . .
C4B C 0.28158(11) 0.19130(9) 0.76165(10) 0.0190(3) Uani 1 1 d . . .
C2A C 0.78681(10) 0.36443(8) -0.02805(10) 0.0146(3) Uani 1 1 d . . .
C3A C 0.71849(10) 0.34817(9) 0.02311(11) 0.0189(3) Uani 1 1 d . . .
H3AA H 0.6981 0.3905 0.0436 0.023 Uiso 1 1 calc R . .
H3AB H 0.6695 0.3245 -0.0124 0.023 Uiso 1 1 calc R . .
C1B C 0.36881(10) 0.22899(8) 0.89640(10) 0.0157(3) Uani 1 1 d . . .
C5A C 0.92223(10) 0.30056(9) 0.17670(10) 0.0168(3) Uani 1 1 d . . .
C2B C 0.33146(11) 0.29481(9) 0.85049(10) 0.0175(3) Uani 1 1 d . . .
C9B C 0.47415(12) 0.01530(9) 0.86914(12) 0.0241(4) Uani 1 1 d . . .
H9BA H 0.5226 -0.0021 0.8537 0.029 Uiso 1 1 calc R . .
C24B C 0.36989(13) 0.40042(10) 0.77545(12) 0.0261(4) Uani 1 1 d . . .
H24C H 0.4166 0.4255 0.7599 0.031 Uiso 1 1 calc R . .
H24D H 0.3290 0.3868 0.7238 0.031 Uiso 1 1 calc R . .
C25A C 0.78225(11) 0.44121(8) -0.05614(10) 0.0175(3) Uani 1 1 d . . .
H25A H 0.7904 0.4708 -0.0060 0.021 Uiso 1 1 calc R . .
C17A C 0.77628(10) 0.31982(9) -0.10985(10) 0.0163(3) Uani 1 1 d . . .
H17A H 0.7810 0.2709 -0.0944 0.020 Uiso 1 1 calc R . .
C26A C 0.73375(11) 0.31993(10) 0.17849(11) 0.0220(4) Uani 1 1 d . . .
H26A H 0.7366 0.3689 0.1871 0.033 Uiso 1 1 calc R . .
H26B H 0.7716 0.2975 0.2257 0.033 Uiso 1 1 calc R . .
H26C H 0.6756 0.3044 0.1738 0.033 Uiso 1 1 calc R . .
C22A C 0.84544(11) 0.33801(9) -0.15776(11) 0.0197(3) Uani 1 1 d . . .
H22A H 0.9024 0.3295 -0.1217 0.024 Uiso 1 1 calc R . .
H22B H 0.8385 0.3090 -0.2075 0.024 Uiso 1 1 calc R . .
C22B C 0.35357(14) 0.36780(10) 0.98425(12) 0.0278(4) Uani 1 1 d . . .
H22C H 0.3766 0.3288 1.0198 0.033 Uiso 1 1 calc R . .
H22D H 0.3246 0.3979 1.0163 0.033 Uiso 1 1 calc R . .
C10B C 0.44914(11) 0.08323(9) 0.84889(10) 0.0191(3) Uani 1 1 d . . .
C3B C 0.26166(13) 0.26722(10) 0.77383(13) 0.0281(4) Uani 1 1 d . . .
H3BA H 0.2046 0.2719 0.7847 0.034 Uiso 1 1 calc R . .
H3BB H 0.2631 0.2932 0.7232 0.034 Uiso 1 1 calc R . .
C23B C 0.47167(12) 0.36035(10) 0.90645(13) 0.0272(4) Uani 1 1 d . . .
H23A H 0.4969 0.3208 0.9398 0.033 Uiso 1 1 calc R . .
H23B H 0.5178 0.3855 0.8902 0.033 Uiso 1 1 calc R . .
C27B C 0.20027(12) 0.14689(10) 0.75025(12) 0.0256(4) Uani 1 1 d . . .
H27D H 0.2159 0.0991 0.7509 0.038 Uiso 1 1 calc R . .
H27E H 0.1614 0.1578 0.6971 0.038 Uiso 1 1 calc R . .
H27F H 0.1725 0.1560 0.7956 0.038 Uiso 1 1 calc R . .
C5B C 0.37405(11) 0.10681(8) 0.87126(10) 0.0164(3) Uani 1 1 d . . .
C20A C 0.74818(13) 0.42749(10) -0.24188(11) 0.0263(4) Uani 1 1 d . . .
H20A H 0.7434 0.4755 -0.2587 0.032 Uiso 1 1 calc R . .
H20B H 0.7400 0.3995 -0.2926 0.032 Uiso 1 1 calc R . .
C11B C 0.50662(12) 0.12936(10) 0.80994(12) 0.0237(4) Uani 1 1 d . . .
H11A H 0.4753 0.1724 0.7924 0.028 Uiso 1 1 calc R . .
C7A C 1.01838(11) 0.21772(10) 0.25810(12) 0.0227(4) Uani 1 1 d . . .
H7AA H 1.0465 0.1754 0.2630 0.027 Uiso 1 1 calc R . .
C8B C 0.42832(12) -0.02676(9) 0.91174(12) 0.0262(4) Uani 1 1 d . . .
H8BA H 0.4451 -0.0723 0.9233 0.031 Uiso 1 1 calc R . .
C6A C 0.96491(10) 0.23678(9) 0.17999(11) 0.0184(3) Uani 1 1 d . . .
C23A C 0.85048(12) 0.45919(9) -0.10538(11) 0.0213(4) Uani 1 1 d . . .
H23C H 0.8452 0.5073 -0.1218 0.026 Uiso 1 1 calc R . .
H23D H 0.9078 0.4519 -0.0696 0.026 Uiso 1 1 calc R . .
C11A C 0.90602(12) 0.42111(10) 0.23511(11) 0.0234(4) Uani 1 1 d . . .
H11B H 0.8544 0.4222 0.1882 0.028 Uiso 1 1 calc R . .
C7B C 0.35775(12) -0.00086(9) 0.93688(11) 0.0239(4) Uani 1 1 d . . .
H7BA H 0.3287 -0.0289 0.9674 0.029 Uiso 1 1 calc R . .
C15A C 1.05049(13) 0.19205(11) 0.08117(13) 0.0299(4) Uani 1 1 d . . .
H15A H 1.0667 0.2387 0.0731 0.045 Uiso 1 1 calc R . .
H15B H 1.0474 0.1663 0.0301 0.045 Uiso 1 1 calc R . .
H15C H 1.0928 0.1716 0.1266 0.045 Uiso 1 1 calc R . .
C16B C 0.17501(12) 0.04620(11) 0.93095(13) 0.0319(4) Uani 1 1 d . . .
H16A H 0.1575 0.0403 0.8706 0.048 Uiso 1 1 calc R . .
H16B H 0.1286 0.0666 0.9510 0.048 Uiso 1 1 calc R . .
H16C H 0.1891 0.0022 0.9575 0.048 Uiso 1 1 calc R . .
C9A C 0.99278(11) 0.32469(10) 0.32061(11) 0.0232(4) Uani 1 1 d . . .
H9AA H 1.0038 0.3540 0.3672 0.028 Uiso 1 1 calc R . .
C18A C 0.68696(11) 0.33356(9) -0.16917(11) 0.0195(3) Uani 1 1 d . . .
H18A H 0.6799 0.3054 -0.2196 0.023 Uiso 1 1 calc R . .
H18B H 0.6419 0.3213 -0.1408 0.023 Uiso 1 1 calc R . .
C18B C 0.25184(12) 0.40627(10) 0.85226(13) 0.0277(4) Uani 1 1 d . . .
H18C H 0.2102 0.3918 0.8015 0.033 Uiso 1 1 calc R . .
H18D H 0.2224 0.4355 0.8849 0.033 Uiso 1 1 calc R . .
C10A C 0.93875(11) 0.34703(9) 0.24478(11) 0.0194(3) Uani 1 1 d . . .
C19A C 0.67886(12) 0.40995(9) -0.19405(11) 0.0226(4) Uani 1 1 d . . .
H19A H 0.6214 0.4187 -0.2305 0.027 Uiso 1 1 calc R . .
C21A C 0.83782(12) 0.41374(10) -0.18451(11) 0.0233(4) Uani 1 1 d . . .
H21A H 0.8823 0.4247 -0.2152 0.028 Uiso 1 1 calc R . .
C19B C 0.32508(12) 0.44681(9) 0.82769(12) 0.0229(4) Uani 1 1 d . . .
H19B H 0.3010 0.4871 0.7940 0.027 Uiso 1 1 calc R . .
C15B C 0.28357(13) 0.10155(12) 1.04955(12) 0.0315(4) Uani 1 1 d . . .
H15D H 0.3329 0.1315 1.0633 0.047 Uiso 1 1 calc R . .
H15E H 0.2987 0.0573 1.0751 0.047 Uiso 1 1 calc R . .
H15F H 0.2372 0.1210 1.0706 0.047 Uiso 1 1 calc R . .
C14A C 0.96174(11) 0.19126(9) 0.10314(12) 0.0223(4) Uani 1 1 d . . .
H14B H 0.9192 0.2107 0.0551 0.027 Uiso 1 1 calc R . .
C21B C 0.42758(14) 0.40676(10) 0.95954(12) 0.0291(4) Uani 1 1 d . . .
H21B H 0.4697 0.4214 1.0108 0.035 Uiso 1 1 calc R . .
C8A C 1.03029(11) 0.26025(10) 0.32811(12) 0.0250(4) Uani 1 1 d . . .
H8AA H 1.0635 0.2455 0.3801 0.030 Uiso 1 1 calc R . .
C25B C 0.40620(11) 0.33584(9) 0.82690(11) 0.0211(4) Uani 1 1 d . . .
H25B H 0.4354 0.3066 0.7931 0.025 Uiso 1 1 calc R . .
C16A C 0.93594(14) 0.11682(10) 0.11563(15) 0.0338(5) Uani 1 1 d . . .
H16D H 0.8809 0.1162 0.1303 0.051 Uiso 1 1 calc R . .
H16E H 0.9787 0.0960 0.1603 0.051 Uiso 1 1 calc R . .
H16F H 0.9319 0.0915 0.0641 0.051 Uiso 1 1 calc R . .
C26B C 0.32241(13) 0.17770(13) 0.68795(12) 0.0328(5) Uani 1 1 d . . .
H26D H 0.3713 0.2075 0.6920 0.049 Uiso 1 1 calc R . .
H26E H 0.2808 0.1864 0.6357 0.049 Uiso 1 1 calc R . .
H26F H 0.3410 0.1306 0.6894 0.049 Uiso 1 1 calc R . .
C13B C 0.52835(14) 0.09686(11) 0.73138(14) 0.0348(5) Uani 1 1 d . . .
H13A H 0.4764 0.0797 0.6944 0.052 Uiso 1 1 calc R . .
H13B H 0.5683 0.0596 0.7485 0.052 Uiso 1 1 calc R . .
H13C H 0.5539 0.1310 0.7021 0.052 Uiso 1 1 calc R . .
C17B C 0.28906(11) 0.34255(9) 0.90516(12) 0.0225(4) Uani 1 1 d . . .
H17B H 0.2421 0.3178 0.9219 0.027 Uiso 1 1 calc R . .
C12B C 0.58954(13) 0.14717(12) 0.87620(15) 0.0361(5) Uani 1 1 d . . .
H12A H 0.5749 0.1694 0.9237 0.054 Uiso 1 1 calc R . .
H12B H 0.6245 0.1776 0.8516 0.054 Uiso 1 1 calc R . .
H12C H 0.6212 0.1057 0.8948 0.054 Uiso 1 1 calc R . .
C20B C 0.38995(14) 0.47023(10) 0.90735(12) 0.0304(4) Uani 1 1 d . . .
H20C H 0.3616 0.4998 0.9407 0.036 Uiso 1 1 calc R . .
H20D H 0.4360 0.4962 0.8920 0.036 Uiso 1 1 calc R . .
C13A C 0.88051(15) 0.44904(12) 0.31385(14) 0.0383(5) Uani 1 1 d . . .
H13D H 0.8389 0.4188 0.3290 0.057 Uiso 1 1 calc R . .
H13E H 0.8558 0.4941 0.3021 0.057 Uiso 1 1 calc R . .
H13F H 0.9308 0.4517 0.3599 0.057 Uiso 1 1 calc R . .
C12A C 0.97435(13) 0.46741(10) 0.21094(14) 0.0324(5) Uani 1 1 d . . .
H12D H 0.9880 0.4502 0.1602 0.049 Uiso 1 1 calc R . .
H12E H 1.0256 0.4676 0.2561 0.049 Uiso 1 1 calc R . .
H12F H 0.9523 0.5135 0.2014 0.049 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
Cu1A C1A 1.8830(16) . ?
Cu1A Cl1A 2.1099(5) . ?
Cu1B C1B 1.8899(16) . ?
Cu1B Cl1B 2.1148(5) . ?
N1A C1A 1.305(2) . ?
N1A C5A 1.455(2) . ?
N1A C4A 1.529(2) . ?
C27A C4A 1.529(2) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C6B C7B 1.394(2) . ?
C6B C5B 1.402(2) . ?
C6B C14B 1.521(2) . ?
C14B C16B 1.535(2) . ?
C14B C15B 1.537(2) . ?
C14B H14A 0.9800 . ?
N2B C1B 1.304(2) . ?
N2B C5B 1.459(2) . ?
N2B C4B 1.525(2) . ?
C1A C2A 1.530(2) . ?
C24A C19A 1.537(2) . ?
C24A C25A 1.541(2) . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C4A C26A 1.523(2) . ?
C4A C3A 1.525(2) . ?
C4B C26B 1.514(3) . ?
C4B C27B 1.530(2) . ?
C4B C3B 1.530(3) . ?
C2A C3A 1.549(2) . ?
C2A C25A 1.556(2) . ?
C2A C17A 1.562(2) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C1B C2B 1.528(2) . ?
C5A C10A 1.403(2) . ?
C5A C6A 1.407(2) . ?
C2B C17B 1.545(2) . ?
C2B C25B 1.553(2) . ?
C2B C3B 1.556(2) . ?
C9B C8B 1.384(3) . ?
C9B C10B 1.394(2) . ?
C9B H9BA 0.9300 . ?
C24B C19B 1.525(3) . ?
C24B C25B 1.542(2) . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C25A C23A 1.533(2) . ?
C25A H25A 0.9800 . ?
C17A C22A 1.532(2) . ?
C17A C18A 1.541(2) . ?
C17A H17A 0.9800 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C22A C21A 1.530(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B C17B 1.524(3) . ?
C22B C21B 1.531(3) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C10B C5B 1.406(2) . ?
C10B C11B 1.521(3) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C23B C21B 1.528(3) . ?
C23B C25B 1.532(3) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C20A C19A 1.530(3) . ?
C20A C21A 1.533(3) . ?
C20A H20A 0.9700 . ?
C20A H20B 0.9700 . ?
C11B C12B 1.533(3) . ?
C11B C13B 1.534(3) . ?
C11B H11A 0.9800 . ?
C7A C8A 1.382(3) . ?
C7A C6A 1.401(2) . ?
C7A H7AA 0.9300 . ?
C8B C7B 1.378(3) . ?
C8B H8BA 0.9300 . ?
C6A C14A 1.521(3) . ?
C23A C21A 1.533(2) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C11A C10A 1.525(3) . ?
C11A C13A 1.530(3) . ?
C11A C12A 1.532(3) . ?
C11A H11B 0.9800 . ?
C7B H7BA 0.9300 . ?
C15A C14A 1.537(3) . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C9A C8A 1.379(3) . ?
C9A C10A 1.395(2) . ?
C9A H9AA 0.9300 . ?
C18A C19A 1.535(2) . ?
C18A H18A 0.9700 . ?
C18A H18B 0.9700 . ?
C18B C19B 1.535(3) . ?
C18B C17B 1.543(2) . ?
C18B H18C 0.9700 . ?
C18B H18D 0.9700 . ?
C19A H19A 0.9800 . ?
C21A H21A 0.9800 . ?
C19B C20B 1.523(3) . ?
C19B H19B 0.9800 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C14A C16A 1.529(3) . ?
C14A H14B 0.9800 . ?
C21B C20B 1.535(3) . ?
C21B H21B 0.9800 . ?
C8A H8AA 0.9300 . ?
C25B H25B 0.9800 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C17B H17B 0.9800 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C20B H20C 0.9700 . ?
C20B H20D 0.9700 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 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
C1A Cu1A Cl1A 175.33(5) . . ?
C1B Cu1B Cl1B 177.70(5) . . ?
C1A N1A C5A 124.16(13) . . ?
C1A N1A C4A 116.31(13) . . ?
C5A N1A C4A 119.51(12) . . ?
C4A C27A H27A 109.5 . . ?
C4A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C4A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C7B C6B C5B 117.32(16) . . ?
C7B C6B C14B 119.00(16) . . ?
C5B C6B C14B 123.55(15) . . ?
C6B C14B C16B 112.25(16) . . ?
C6B C14B C15B 110.26(15) . . ?
C16B C14B C15B 109.40(16) . . ?
C6B C14B H14A 108.3 . . ?
C16B C14B H14A 108.3 . . ?
C15B C14B H14A 108.3 . . ?
C1B N2B C5B 121.43(13) . . ?
C1B N2B C4B 116.86(13) . . ?
C5B N2B C4B 121.71(13) . . ?
N1A C1A C2A 108.80(14) . . ?
N1A C1A Cu1A 123.36(12) . . ?
C2A C1A Cu1A 127.77(12) . . ?
C19A C24A C25A 110.01(14) . . ?
C19A C24A H24A 109.7 . . ?
C25A C24A H24A 109.7 . . ?
C19A C24A H24B 109.7 . . ?
C25A C24A H24B 109.7 . . ?
H24A C24A H24B 108.2 . . ?
C26A C4A C3A 112.77(14) . . ?
C26A C4A N1A 113.47(13) . . ?
C3A C4A N1A 99.53(12) . . ?
C26A C4A C27A 108.81(14) . . ?
C3A C4A C27A 113.36(14) . . ?
N1A C4A C27A 108.69(13) . . ?
C26B C4B N2B 112.18(14) . . ?
C26B C4B C27B 108.35(15) . . ?
N2B C4B C27B 110.54(14) . . ?
C26B C4B C3B 114.26(17) . . ?
N2B C4B C3B 100.07(13) . . ?
C27B C4B C3B 111.29(15) . . ?
C1A C2A C3A 103.25(13) . . ?
C1A C2A C25A 110.78(13) . . ?
C3A C2A C25A 111.26(13) . . ?
C1A C2A C17A 111.25(13) . . ?
C3A C2A C17A 113.29(13) . . ?
C25A C2A C17A 107.07(13) . . ?
C4A C3A C2A 107.56(13) . . ?
C4A C3A H3AA 110.2 . . ?
C2A C3A H3AA 110.2 . . ?
C4A C3A H3AB 110.2 . . ?
C2A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
N2B C1B C2B 108.95(14) . . ?
N2B C1B Cu1B 122.83(12) . . ?
C2B C1B Cu1B 128.22(12) . . ?
C10A C5A C6A 122.45(15) . . ?
C10A C5A N1A 117.53(15) . . ?
C6A C5A N1A 119.99(15) . . ?
C1B C2B C17B 113.19(14) . . ?
C1B C2B C25B 108.47(14) . . ?
C17B C2B C25B 107.34(14) . . ?
C1B C2B C3B 103.02(13) . . ?
C17B C2B C3B 109.90(14) . . ?
C25B C2B C3B 115.04(15) . . ?
C8B C9B C10B 121.40(17) . . ?
C8B C9B H9BA 119.3 . . ?
C10B C9B H9BA 119.3 . . ?
C19B C24B C25B 110.09(14) . . ?
C19B C24B H24C 109.6 . . ?
C25B C24B H24C 109.6 . . ?
C19B C24B H24D 109.6 . . ?
C25B C24B H24D 109.6 . . ?
H24C C24B H24D 108.2 . . ?
C23A C25A C24A 108.09(14) . . ?
C23A C25A C2A 112.42(14) . . ?
C24A C25A C2A 108.63(13) . . ?
C23A C25A H25A 109.2 . . ?
C24A C25A H25A 109.2 . . ?
C2A C25A H25A 109.2 . . ?
C22A C17A C18A 108.07(14) . . ?
C22A C17A C2A 111.01(13) . . ?
C18A C17A C2A 109.52(13) . . ?
C22A C17A H17A 109.4 . . ?
C18A C17A H17A 109.4 . . ?
C2A C17A H17A 109.4 . . ?
C4A C26A H26A 109.5 . . ?
C4A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C4A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C21A C22A C17A 110.33(14) . . ?
C21A C22A H22A 109.6 . . ?
C17A C22A H22A 109.6 . . ?
C21A C22A H22B 109.6 . . ?
C17A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C17B C22B C21B 110.19(15) . . ?
C17B C22B H22C 109.6 . . ?
C21B C22B H22C 109.6 . . ?
C17B C22B H22D 109.6 . . ?
C21B C22B H22D 109.6 . . ?
H22C C22B H22D 108.1 . . ?
C9B C10B C5B 117.38(17) . . ?
C9B C10B C11B 119.25(16) . . ?
C5B C10B C11B 123.22(15) . . ?
C4B C3B C2B 107.72(14) . . ?
C4B C3B H3BA 110.2 . . ?
C2B C3B H3BA 110.2 . . ?
C4B C3B H3BB 110.2 . . ?
C2B C3B H3BB 110.2 . . ?
H3BA C3B H3BB 108.5 . . ?
C21B C23B C25B 110.34(15) . . ?
C21B C23B H23A 109.6 . . ?
C25B C23B H23A 109.6 . . ?
C21B C23B H23B 109.6 . . ?
C25B C23B H23B 109.6 . . ?
H23A C23B H23B 108.1 . . ?
C4B C27B H27D 109.5 . . ?
C4B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C4B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C6B C5B C10B 122.26(16) . . ?
C6B C5B N2B 119.05(15) . . ?
C10B C5B N2B 118.68(15) . . ?
C19A C20A C21A 109.40(14) . . ?
C19A C20A H20A 109.8 . . ?
C21A C20A H20A 109.8 . . ?
C19A C20A H20B 109.8 . . ?
C21A C20A H20B 109.8 . . ?
H20A C20A H20B 108.2 . . ?
C10B C11B C12B 110.10(16) . . ?
C10B C11B C13B 112.32(16) . . ?
C12B C11B C13B 110.55(17) . . ?
C10B C11B H11A 107.9 . . ?
C12B C11B H11A 107.9 . . ?
C13B C11B H11A 107.9 . . ?
C8A C7A C6A 121.59(17) . . ?
C8A C7A H7AA 119.2 . . ?
C6A C7A H7AA 119.2 . . ?
C7B C8B C9B 119.71(17) . . ?
C7B C8B H8BA 120.1 . . ?
C9B C8B H8BA 120.1 . . ?
C7A C6A C5A 116.85(16) . . ?
C7A C6A C14A 119.05(16) . . ?
C5A C6A C14A 123.91(15) . . ?
C21A C23A C25A 109.70(14) . . ?
C21A C23A H23C 109.7 . . ?
C25A C23A H23C 109.7 . . ?
C21A C23A H23D 109.7 . . ?
C25A C23A H23D 109.7 . . ?
H23C C23A H23D 108.2 . . ?
C10A C11A C13A 113.56(16) . . ?
C10A C11A C12A 109.50(15) . . ?
C13A C11A C12A 110.53(17) . . ?
C10A C11A H11B 107.7 . . ?
C13A C11A H11B 107.7 . . ?
C12A C11A H11B 107.7 . . ?
C8B C7B C6B 121.74(18) . . ?
C8B C7B H7BA 119.1 . . ?
C6B C7B H7BA 119.1 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14B C16B H16A 109.5 . . ?
C14B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C14B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C8A C9A C10A 121.60(17) . . ?
C8A C9A H9AA 119.2 . . ?
C10A C9A H9AA 119.2 . . ?
C19A C18A C17A 109.86(14) . . ?
C19A C18A H18A 109.7 . . ?
C17A C18A H18A 109.7 . . ?
C19A C18A H18B 109.7 . . ?
C17A C18A H18B 109.7 . . ?
H18A C18A H18B 108.2 . . ?
C19B C18B C17B 109.90(15) . . ?
C19B C18B H18C 109.7 . . ?
C17B C18B H18C 109.7 . . ?
C19B C18B H18D 109.7 . . ?
C17B C18B H18D 109.7 . . ?
H18C C18B H18D 108.2 . . ?
C9A C10A C5A 117.26(16) . . ?
C9A C10A C11A 120.58(16) . . ?
C5A C10A C11A 121.94(15) . . ?
C20A C19A C18A 108.83(15) . . ?
C20A C19A C24A 109.09(15) . . ?
C18A C19A C24A 110.01(14) . . ?
C20A C19A H19A 109.6 . . ?
C18A C19A H19A 109.6 . . ?
C24A C19A H19A 109.6 . . ?
C22A C21A C23A 109.21(14) . . ?
C22A C21A C20A 109.89(15) . . ?
C23A C21A C20A 109.22(15) . . ?
C22A C21A H21A 109.5 . . ?
C23A C21A H21A 109.5 . . ?
C20A C21A H21A 109.5 . . ?
C20B C19B C24B 109.67(16) . . ?
C20B C19B C18B 109.68(16) . . ?
C24B C19B C18B 108.99(15) . . ?
C20B C19B H19B 109.5 . . ?
C24B C19B H19B 109.5 . . ?
C18B C19B H19B 109.5 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C6A C14A C16A 113.48(16) . . ?
C6A C14A C15A 109.29(15) . . ?
C16A C14A C15A 109.31(16) . . ?
C6A C14A H14B 108.2 . . ?
C16A C14A H14B 108.2 . . ?
C15A C14A H14B 108.2 . . ?
C23B C21B C22B 109.94(15) . . ?
C23B C21B C20B 109.45(16) . . ?
C22B C21B C20B 108.49(17) . . ?
C23B C21B H21B 109.6 . . ?
C22B C21B H21B 109.6 . . ?
C20B C21B H21B 109.6 . . ?
C9A C8A C7A 119.79(16) . . ?
C9A C8A H8AA 120.1 . . ?
C7A C8A H8AA 120.1 . . ?
C23B C25B C24B 107.36(15) . . ?
C23B C25B C2B 111.07(14) . . ?
C24B C25B C2B 109.85(15) . . ?
C23B C25B H25B 109.5 . . ?
C24B C25B H25B 109.5 . . ?
C2B C25B H25B 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C4B C26B H26D 109.5 . . ?
C4B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C4B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C22B C17B C18B 107.79(15) . . ?
C22B C17B C2B 112.25(14) . . ?
C18B C17B C2B 108.88(15) . . ?
C22B C17B H17B 109.3 . . ?
C18B C17B H17B 109.3 . . ?
C2B C17B H17B 109.3 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C19B C20B C21B 109.15(15) . . ?
C19B C20B H20C 109.9 . . ?
C21B C20B H20C 109.9 . . ?
C19B C20B H20D 109.9 . . ?
C21B C20B H20D 109.9 . . ?
H20C C20B H20D 108.3 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
C7B C6B C14B C16B -53.8(2) . . . . ?
C5B C6B C14B C16B 130.48(17) . . . . ?
C7B C6B C14B C15B 68.4(2) . . . . ?
C5B C6B C14B C15B -107.29(19) . . . . ?
C5A N1A C1A C2A -176.81(14) . . . . ?
C4A N1A C1A C2A 4.83(19) . . . . ?
C5A N1A C1A Cu1A 6.0(2) . . . . ?
C4A N1A C1A Cu1A -172.33(11) . . . . ?
Cl1A Cu1A C1A N1A 93.6(6) . . . . ?
Cl1A Cu1A C1A C2A -83.0(7) . . . . ?
C1A N1A C4A C26A -136.55(15) . . . . ?
C5A N1A C4A C26A 45.0(2) . . . . ?
C1A N1A C4A C3A -16.51(18) . . . . ?
C5A N1A C4A C3A 165.06(14) . . . . ?
C1A N1A C4A C27A 102.25(17) . . . . ?
C5A N1A C4A C27A -76.18(18) . . . . ?
C1B N2B C4B C26B 113.34(18) . . . . ?
C5B N2B C4B C26B -65.9(2) . . . . ?
C1B N2B C4B C27B -125.60(16) . . . . ?
C5B N2B C4B C27B 55.1(2) . . . . ?
C1B N2B C4B C3B -8.20(19) . . . . ?
C5B N2B C4B C3B 172.56(15) . . . . ?
N1A C1A C2A C3A 9.06(17) . . . . ?
Cu1A C1A C2A C3A -173.93(12) . . . . ?
N1A C1A C2A C25A 128.26(15) . . . . ?
Cu1A C1A C2A C25A -54.74(19) . . . . ?
N1A C1A C2A C17A -112.77(15) . . . . ?
Cu1A C1A C2A C17A 64.24(18) . . . . ?
C26A C4A C3A C2A 141.29(14) . . . . ?
N1A C4A C3A C2A 20.73(16) . . . . ?
C27A C4A C3A C2A -94.51(16) . . . . ?
C1A C2A C3A C4A -19.23(17) . . . . ?
C25A C2A C3A C4A -138.10(14) . . . . ?
C17A C2A C3A C4A 101.21(16) . . . . ?
C5B N2B C1B C2B 175.68(14) . . . . ?
C4B N2B C1B C2B -3.6(2) . . . . ?
C5B N2B C1B Cu1B -3.9(2) . . . . ?
C4B N2B C1B Cu1B 176.88(11) . . . . ?
Cl1B Cu1B C1B N2B -125.5(13) . . . . ?
Cl1B Cu1B C1B C2B 55.0(14) . . . . ?
C1A N1A C5A C10A 95.7(2) . . . . ?
C4A N1A C5A C10A -85.97(19) . . . . ?
C1A N1A C5A C6A -86.1(2) . . . . ?
C4A N1A C5A C6A 92.16(19) . . . . ?
N2B C1B C2B C17B 132.21(15) . . . . ?
Cu1B C1B C2B C17B -48.3(2) . . . . ?
N2B C1B C2B C25B -108.78(15) . . . . ?
Cu1B C1B C2B C25B 70.74(18) . . . . ?
N2B C1B C2B C3B 13.58(19) . . . . ?
Cu1B C1B C2B C3B -166.90(13) . . . . ?
C19A C24A C25A C23A 60.42(18) . . . . ?
C19A C24A C25A C2A -61.83(18) . . . . ?
C1A C2A C25A C23A 64.56(17) . . . . ?
C3A C2A C25A C23A 178.80(13) . . . . ?
C17A C2A C25A C23A -56.92(17) . . . . ?
C1A C2A C25A C24A -175.86(13) . . . . ?
C3A C2A C25A C24A -61.61(17) . . . . ?
C17A C2A C25A C24A 62.66(16) . . . . ?
C1A C2A C17A C22A -64.16(17) . . . . ?
C3A C2A C17A C22A -179.95(13) . . . . ?
C25A C2A C17A C22A 57.02(17) . . . . ?
C1A C2A C17A C18A 176.58(14) . . . . ?
C3A C2A C17A C18A 60.79(18) . . . . ?
C25A C2A C17A C18A -62.24(16) . . . . ?
C18A C17A C22A C21A 59.58(17) . . . . ?
C2A C17A C22A C21A -60.54(17) . . . . ?
C8B C9B C10B C5B -1.8(3) . . . . ?
C8B C9B C10B C11B 173.97(16) . . . . ?
C26B C4B C3B C2B -103.94(18) . . . . ?
N2B C4B C3B C2B 16.10(18) . . . . ?
C27B C4B C3B C2B 132.95(16) . . . . ?
C1B C2B C3B C4B -18.56(19) . . . . ?
C17B C2B C3B C4B -139.46(16) . . . . ?
C25B C2B C3B C4B 99.28(18) . . . . ?
C7B C6B C5B C10B -4.1(2) . . . . ?
C14B C6B C5B C10B 171.66(15) . . . . ?
C7B C6B C5B N2B 177.33(14) . . . . ?
C14B C6B C5B N2B -6.9(2) . . . . ?
C9B C10B C5B C6B 4.8(2) . . . . ?
C11B C10B C5B C6B -170.80(16) . . . . ?
C9B C10B C5B N2B -176.63(14) . . . . ?
C11B C10B C5B N2B 7.8(2) . . . . ?
C1B N2B C5B C6B 88.1(2) . . . . ?
C4B N2B C5B C6B -92.70(18) . . . . ?
C1B N2B C5B C10B -90.53(19) . . . . ?
C4B N2B C5B C10B 88.68(19) . . . . ?
C9B C10B C11B C12B -70.7(2) . . . . ?
C5B C10B C11B C12B 104.82(19) . . . . ?
C9B C10B C11B C13B 53.0(2) . . . . ?
C5B C10B C11B C13B -131.52(18) . . . . ?
C10B C9B C8B C7B -1.7(3) . . . . ?
C8A C7A C6A C5A -1.5(3) . . . . ?
C8A C7A C6A C14A 173.69(16) . . . . ?
C10A C5A C6A C7A 6.9(2) . . . . ?
N1A C5A C6A C7A -171.15(14) . . . . ?
C10A C5A C6A C14A -168.04(16) . . . . ?
N1A C5A C6A C14A 13.9(2) . . . . ?
C24A C25A C23A C21A -60.75(18) . . . . ?
C2A C25A C23A C21A 59.15(18) . . . . ?
C9B C8B C7B C6B 2.5(3) . . . . ?
C5B C6B C7B C8B 0.4(2) . . . . ?
C14B C6B C7B C8B -175.59(16) . . . . ?
C22A C17A C18A C19A -60.81(18) . . . . ?
C2A C17A C18A C19A 60.25(18) . . . . ?
C8A C9A C10A C5A 1.5(3) . . . . ?
C8A C9A C10A C11A -173.24(17) . . . . ?
C6A C5A C10A C9A -6.9(2) . . . . ?
N1A C5A C10A C9A 171.16(15) . . . . ?
C6A C5A C10A C11A 167.78(16) . . . . ?
N1A C5A C10A C11A -14.1(2) . . . . ?
C13A C11A C10A C9A -40.3(2) . . . . ?
C12A C11A C10A C9A 83.7(2) . . . . ?
C13A C11A C10A C5A 145.12(17) . . . . ?
C12A C11A C10A C5A -90.80(19) . . . . ?
C21A C20A C19A C18A -60.17(19) . . . . ?
C21A C20A C19A C24A 59.87(19) . . . . ?
C17A C18A C19A C20A 61.61(18) . . . . ?
C17A C18A C19A C24A -57.87(19) . . . . ?
C25A C24A C19A C20A -60.38(18) . . . . ?
C25A C24A C19A C18A 58.94(19) . . . . ?
C17A C22A C21A C23A 60.24(18) . . . . ?
C17A C22A C21A C20A -59.55(18) . . . . ?
C25A C23A C21A C22A -58.89(18) . . . . ?
C25A C23A C21A C20A 61.31(18) . . . . ?
C19A C20A C21A C22A 59.32(19) . . . . ?
C19A C20A C21A C23A -60.47(19) . . . . ?
C25B C24B C19B C20B 61.2(2) . . . . ?
C25B C24B C19B C18B -58.9(2) . . . . ?
C17B C18B C19B C20B -60.0(2) . . . . ?
C17B C18B C19B C24B 60.1(2) . . . . ?
C7A C6A C14A C16A 56.9(2) . . . . ?
C5A C6A C14A C16A -128.32(18) . . . . ?
C7A C6A C14A C15A -65.4(2) . . . . ?
C5A C6A C14A C15A 109.40(18) . . . . ?
C25B C23B C21B C22B 58.3(2) . . . . ?
C25B C23B C21B C20B -60.8(2) . . . . ?
C17B C22B C21B C23B -57.4(2) . . . . ?
C17B C22B C21B C20B 62.25(19) . . . . ?
C10A C9A C8A C7A 3.6(3) . . . . ?
C6A C7A C8A C9A -3.6(3) . . . . ?
C21B C23B C25B C24B 60.50(19) . . . . ?
C21B C23B C25B C2B -59.6(2) . . . . ?
C19B C24B C25B C23B -60.55(19) . . . . ?
C19B C24B C25B C2B 60.34(19) . . . . ?
C1B C2B C25B C23B -64.93(18) . . . . ?
C17B C2B C25B C23B 57.71(18) . . . . ?
C3B C2B C25B C23B -179.65(15) . . . . ?
C1B C2B C25B C24B 176.45(14) . . . . ?
C17B C2B C25B C24B -60.92(18) . . . . ?
C3B C2B C25B C24B 61.72(19) . . . . ?
C21B C22B C17B C18B -61.28(19) . . . . ?
C21B C22B C17B C2B 58.6(2) . . . . ?
C19B C18B C17B C22B 59.7(2) . . . . ?
C19B C18B C17B C2B -62.3(2) . . . . ?
C1B C2B C17B C22B 62.03(19) . . . . ?
C25B C2B C17B C22B -57.63(18) . . . . ?
C3B C2B C17B C22B 176.59(15) . . . . ?
C1B C2B C17B C18B -178.71(14) . . . . ?
C25B C2B C17B C18B 61.63(18) . . . . ?
C3B C2B C17B C18B -64.14(19) . . . . ?
C24B C19B C20B C21B -59.6(2) . . . . ?
C18B C19B C20B C21B 60.0(2) . . . . ?
C23B C21B C20B C19B 59.3(2) . . . . ?
C22B C21B C20B C19B -60.7(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.058

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 1469284'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          546
_chemical_formula_moiety         '2(C27 H39 Cu I N), C H2 Cl2'
_chemical_formula_sum            'C55 H80 Cl2 Cu2 I2 N2'
_chemical_formula_weight         1220.99

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'
I I -0.4742 1.8119 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1918(2)
_cell_length_b                   11.9685(2)
_cell_length_c                   20.7901(4)
_cell_angle_alpha                101.520(2)
_cell_angle_beta                 94.7980(10)
_cell_angle_gamma                94.4190(10)
_cell_volume                     2706.59(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    25122
_cell_measurement_theta_min      3.0990
_cell_measurement_theta_max      32.5560

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1244
_exptl_absorpt_coefficient_mu    2.061
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5495
_exptl_absorpt_correction_T_max  0.7754
_exptl_absorpt_process_details   
;                                                             
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
 Empirical absorption correction using spherical harmonics,   
  implemented in SCALE3 ABSPACK scaling algorithm.            
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            47637
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0237
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         28.00
_reflns_number_total             13045
_reflns_number_gt                11265
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_cell_refinement       
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_reduction        
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'


_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)+(0.0300P)²+0.7000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13045
_refine_ls_number_parameters     580
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0222
_refine_ls_wR_factor_ref         0.0574
_refine_ls_wR_factor_gt          0.0550
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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
I1B I 0.397831(10) 0.386115(9) 0.167201(6) 0.01930(3) Uani 1 1 d . . .
I1A I -0.038274(11) -0.105007(10) 0.340106(7) 0.02532(4) Uani 1 1 d . . .
Cu1B Cu 0.602821(18) 0.462492(17) 0.163180(11) 0.01611(5) Uani 1 1 d . . .
Cu1A Cu 0.157283(19) -0.008361(18) 0.333605(11) 0.01776(5) Uani 1 1 d . . .
Cl2S Cl 0.17915(7) 0.73084(6) 0.52088(3) 0.05148(16) Uani 1 1 d . . .
Cl1S Cl 0.28167(10) 0.95277(6) 0.50525(4) 0.0783(3) Uani 1 1 d . . .
N1B N 0.85751(12) 0.47763(12) 0.17756(7) 0.0144(3) Uani 1 1 d . . .
N1A N 0.38934(12) 0.01646(11) 0.29187(7) 0.0138(3) Uani 1 1 d . . .
C1B C 0.76322(15) 0.52411(14) 0.15826(8) 0.0146(3) Uani 1 1 d . . .
C1A C 0.31298(15) 0.06535(14) 0.32994(8) 0.0142(3) Uani 1 1 d . . .
C6B C 0.84679(15) 0.26717(15) 0.16277(9) 0.0176(3) Uani 1 1 d . . .
C4B C 0.97987(15) 0.53532(15) 0.16940(9) 0.0185(3) Uani 1 1 d . . .
C14A C 0.26337(16) 0.02451(15) 0.16311(9) 0.0203(4) Uani 1 1 d . . .
H14A H 0.2981 0.0889 0.1983 0.024 Uiso 1 1 calc R . .
C25B C 0.74006(16) 0.73565(14) 0.16077(9) 0.0185(3) Uani 1 1 d . . .
H25A H 0.7552 0.7521 0.2090 0.022 Uiso 1 1 calc R . .
C10A C 0.37462(15) -0.19498(14) 0.26227(9) 0.0174(3) Uani 1 1 d . . .
C14B C 0.81835(16) 0.24775(15) 0.08827(9) 0.0211(4) Uani 1 1 d . . .
H14B H 0.8249 0.3226 0.0758 0.025 Uiso 1 1 calc R . .
C6A C 0.30335(15) -0.08492(14) 0.18112(9) 0.0168(3) Uani 1 1 d . . .
C4A C 0.51400(15) 0.07959(15) 0.29680(9) 0.0179(3) Uani 1 1 d . . .
C11A C 0.41525(17) -0.20642(15) 0.33212(10) 0.0229(4) Uani 1 1 d . . .
H11A H 0.4344 -0.1294 0.3596 0.028 Uiso 1 1 calc R . .
C17A C 0.31331(16) 0.27527(14) 0.33341(9) 0.0175(3) Uani 1 1 d . . .
H17A H 0.3224 0.2582 0.2861 0.021 Uiso 1 1 calc R . .
C23B C 0.60384(16) 0.71701(15) 0.14079(9) 0.0197(4) Uani 1 1 d . . .
H23A H 0.5695 0.6532 0.1577 0.024 Uiso 1 1 calc R . .
H23B H 0.5667 0.7848 0.1599 0.024 Uiso 1 1 calc R . .
C8A C 0.30289(16) -0.29109(15) 0.15034(10) 0.0228(4) Uani 1 1 d . . .
H8AA H 0.2889 -0.3583 0.1183 0.027 Uiso 1 1 calc R . .
C21B C 0.57758(16) 0.69236(15) 0.06580(9) 0.0212(4) Uani 1 1 d . . .
H21A H 0.4903 0.6788 0.0538 0.025 Uiso 1 1 calc R . .
C5A C 0.35555(14) -0.09029(14) 0.24406(8) 0.0146(3) Uani 1 1 d . . .
C2B C 0.80452(15) 0.62899(14) 0.13147(8) 0.0154(3) Uani 1 1 d . . .
C27A C 0.61203(16) 0.00217(16) 0.30943(10) 0.0232(4) Uani 1 1 d . . .
H27A H 0.6081 -0.0615 0.2728 0.035 Uiso 1 1 calc R . .
H27B H 0.5999 -0.0255 0.3489 0.035 Uiso 1 1 calc R . .
H27C H 0.6896 0.0450 0.3146 0.035 Uiso 1 1 calc R . .
C11B C 0.84078(16) 0.50019(16) 0.32035(9) 0.0216(4) Uani 1 1 d . . .
H11B H 0.8460 0.5614 0.2954 0.026 Uiso 1 1 calc R . .
C7B C 0.85888(15) 0.17287(15) 0.19179(10) 0.0212(4) Uani 1 1 d . . .
H7BA H 0.8576 0.1006 0.1649 0.025 Uiso 1 1 calc R . .
C10B C 0.85679(14) 0.38772(15) 0.27403(9) 0.0175(3) Uani 1 1 d . . .
C25A C 0.35024(17) 0.21193(15) 0.44044(9) 0.0213(4) Uani 1 1 d . . .
H25B H 0.3834 0.1544 0.4625 0.026 Uiso 1 1 calc R . .
C22A C 0.17948(16) 0.27761(15) 0.34362(9) 0.0207(4) Uani 1 1 d . . .
H22A H 0.1368 0.2035 0.3236 0.025 Uiso 1 1 calc R . .
H22B H 0.1456 0.3346 0.3222 0.025 Uiso 1 1 calc R . .
C22B C 0.63764(16) 0.58572(15) 0.03558(9) 0.0199(4) Uani 1 1 d . . .
H22C H 0.6044 0.5199 0.0512 0.024 Uiso 1 1 calc R . .
H22D H 0.6215 0.5701 -0.0121 0.024 Uiso 1 1 calc R . .
C5B C 0.85200(14) 0.37510(14) 0.20513(9) 0.0155(3) Uani 1 1 d . . .
C7A C 0.27866(16) -0.18775(15) 0.13469(9) 0.0212(4) Uani 1 1 d . . .
H7AA H 0.2452 -0.1866 0.0924 0.025 Uiso 1 1 calc R . .
C3B C 0.94129(15) 0.64784(15) 0.15417(10) 0.0202(4) Uani 1 1 d . . .
H3BA H 0.9856 0.6693 0.1196 0.024 Uiso 1 1 calc R . .
H3BB H 0.9575 0.7087 0.1932 0.024 Uiso 1 1 calc R . .
C2A C 0.37064(15) 0.18290(14) 0.36663(9) 0.0157(3) Uani 1 1 d . . .
C9A C 0.34801(16) -0.29425(15) 0.21372(10) 0.0212(4) Uani 1 1 d . . .
H9AA H 0.3610 -0.3646 0.2243 0.025 Uiso 1 1 calc R . .
C17B C 0.77443(16) 0.60536(15) 0.05511(9) 0.0181(3) Uani 1 1 d . . .
H17B H 0.8121 0.5374 0.0350 0.022 Uiso 1 1 calc R . .
C12B C 0.71432(18) 0.49238(19) 0.34391(10) 0.0301(5) Uani 1 1 d . . .
H12A H 0.6549 0.4750 0.3064 0.045 Uiso 1 1 calc R . .
H12B H 0.7017 0.5642 0.3713 0.045 Uiso 1 1 calc R . .
H12C H 0.7075 0.4330 0.3687 0.045 Uiso 1 1 calc R . .
C19A C 0.36268(17) 0.42221(15) 0.43869(10) 0.0254(4) Uani 1 1 d . . .
H19A H 0.4052 0.4975 0.4586 0.031 Uiso 1 1 calc R . .
C18B C 0.82278(17) 0.70883(16) 0.02803(10) 0.0248(4) Uani 1 1 d . . .
H18A H 0.8049 0.6933 -0.0196 0.030 Uiso 1 1 calc R . .
H18B H 0.9095 0.7220 0.0382 0.030 Uiso 1 1 calc R . .
C26A C 0.53470(17) 0.12301(17) 0.23430(10) 0.0263(4) Uani 1 1 d . . .
H26A H 0.5260 0.0595 0.1973 0.039 Uiso 1 1 calc R . .
H26B H 0.6144 0.1613 0.2387 0.039 Uiso 1 1 calc R . .
H26C H 0.4767 0.1756 0.2275 0.039 Uiso 1 1 calc R . .
C8B C 0.87269(15) 0.18370(16) 0.25946(10) 0.0230(4) Uani 1 1 d . . .
H8BA H 0.8853 0.1201 0.2777 0.028 Uiso 1 1 calc R . .
C18A C 0.37658(17) 0.39473(15) 0.36487(10) 0.0235(4) Uani 1 1 d . . .
H18C H 0.4614 0.3967 0.3582 0.028 Uiso 1 1 calc R . .
H18D H 0.3415 0.4518 0.3440 0.028 Uiso 1 1 calc R . .
C9B C 0.86767(16) 0.28944(16) 0.29986(9) 0.0217(4) Uani 1 1 d . . .
H9BA H 0.8716 0.2954 0.3453 0.026 Uiso 1 1 calc R . .
C3A C 0.50592(16) 0.17525(15) 0.35718(10) 0.0225(4) Uani 1 1 d . . .
H3AA H 0.5420 0.2476 0.3501 0.027 Uiso 1 1 calc R . .
H3AB H 0.5484 0.1579 0.3961 0.027 Uiso 1 1 calc R . .
C24A C 0.41653(18) 0.33066(16) 0.47154(10) 0.0255(4) Uani 1 1 d . . .
H24A H 0.4086 0.3484 0.5185 0.031 Uiso 1 1 calc R . .
H24B H 0.5016 0.3301 0.4656 0.031 Uiso 1 1 calc R . .
C27B C 1.06521(16) 0.55388(18) 0.23231(10) 0.0272(4) Uani 1 1 d . . .
H27D H 1.0791 0.4812 0.2429 0.041 Uiso 1 1 calc R . .
H27E H 1.0300 0.5997 0.2678 0.041 Uiso 1 1 calc R . .
H27F H 1.1403 0.5925 0.2259 0.041 Uiso 1 1 calc R . .
C21A C 0.16302(17) 0.30609(16) 0.41725(10) 0.0239(4) Uani 1 1 d . . .
H21B H 0.0771 0.3068 0.4231 0.029 Uiso 1 1 calc R . .
C16A C 0.3054(2) 0.04585(17) 0.09831(10) 0.0287(4) Uani 1 1 d . . .
H16A H 0.3913 0.0448 0.0999 0.043 Uiso 1 1 calc R . .
H16B H 0.2839 0.1192 0.0918 0.043 Uiso 1 1 calc R . .
H16C H 0.2676 -0.0130 0.0625 0.043 Uiso 1 1 calc R . .
C12A C 0.3124(2) -0.26789(18) 0.36018(11) 0.0321(5) Uani 1 1 d . . .
H12D H 0.2428 -0.2258 0.3594 0.048 Uiso 1 1 calc R . .
H12E H 0.3373 -0.2726 0.4048 0.048 Uiso 1 1 calc R . .
H12F H 0.2927 -0.3437 0.3339 0.048 Uiso 1 1 calc R . .
C16B C 0.90602(17) 0.17335(17) 0.05053(10) 0.0271(4) Uani 1 1 d . . .
H16D H 0.9873 0.2044 0.0661 0.041 Uiso 1 1 calc R . .
H16E H 0.8916 0.1724 0.0043 0.041 Uiso 1 1 calc R . .
H16F H 0.8940 0.0966 0.0577 0.041 Uiso 1 1 calc R . .
C23A C 0.21634(18) 0.21582(16) 0.45061(9) 0.0245(4) Uani 1 1 d . . .
H23C H 0.1733 0.1413 0.4321 0.029 Uiso 1 1 calc R . .
H23D H 0.2073 0.2341 0.4974 0.029 Uiso 1 1 calc R . .
C13B C 0.93615(18) 0.53196(18) 0.38011(10) 0.0300(4) Uani 1 1 d . . .
H13A H 1.0150 0.5339 0.3652 0.045 Uiso 1 1 calc R . .
H13B H 0.9285 0.4759 0.4071 0.045 Uiso 1 1 calc R . .
H13C H 0.9246 0.6059 0.4055 0.045 Uiso 1 1 calc R . .
C19B C 0.76403(18) 0.81567(16) 0.05911(10) 0.0270(4) Uani 1 1 d . . .
H19B H 0.7970 0.8817 0.0427 0.032 Uiso 1 1 calc R . .
C26B C 1.03594(17) 0.46269(17) 0.11283(10) 0.0271(4) Uani 1 1 d . . .
H26D H 1.0481 0.3892 0.1228 0.041 Uiso 1 1 calc R . .
H26E H 1.1120 0.5006 0.1072 0.041 Uiso 1 1 calc R . .
H26F H 0.9830 0.4526 0.0729 0.041 Uiso 1 1 calc R . .
C13A C 0.5277(2) -0.27127(18) 0.33463(12) 0.0355(5) Uani 1 1 d . . .
H13D H 0.5903 -0.2345 0.3151 0.053 Uiso 1 1 calc R . .
H13E H 0.5087 -0.3488 0.3107 0.053 Uiso 1 1 calc R . .
H13F H 0.5546 -0.2712 0.3797 0.053 Uiso 1 1 calc R . .
C24B C 0.79075(18) 0.83890(15) 0.13443(10) 0.0248(4) Uani 1 1 d . . .
H24C H 0.7543 0.9068 0.1541 0.030 Uiso 1 1 calc R . .
H24D H 0.8771 0.8525 0.1464 0.030 Uiso 1 1 calc R . .
C20B C 0.62765(18) 0.79581(17) 0.03970(11) 0.0282(4) Uani 1 1 d . . .
H20A H 0.6110 0.7814 -0.0079 0.034 Uiso 1 1 calc R . .
H20B H 0.5895 0.8633 0.0585 0.034 Uiso 1 1 calc R . .
C15B C 0.68809(17) 0.19414(18) 0.06900(11) 0.0298(5) Uani 1 1 d . . .
H15A H 0.6349 0.2406 0.0940 0.045 Uiso 1 1 calc R . .
H15B H 0.6808 0.1185 0.0781 0.045 Uiso 1 1 calc R . .
H15C H 0.6671 0.1898 0.0228 0.045 Uiso 1 1 calc R . .
C15A C 0.12561(18) 0.0220(2) 0.16066(11) 0.0335(5) Uani 1 1 d . . .
H15D H 0.1003 0.0089 0.2017 0.050 Uiso 1 1 calc R . .
H15E H 0.0892 -0.0384 0.1253 0.050 Uiso 1 1 calc R . .
H15F H 0.1012 0.0940 0.1534 0.050 Uiso 1 1 calc R . .
C20A C 0.22913(18) 0.42421(16) 0.44852(10) 0.0276(4) Uani 1 1 d . . .
H20C H 0.1953 0.4824 0.4280 0.033 Uiso 1 1 calc R . .
H20D H 0.2193 0.4427 0.4953 0.033 Uiso 1 1 calc R . .
C1S C 0.1499(3) 0.8693(2) 0.51284(14) 0.0603(8) Uani 1 1 d . . .
H1SA H 0.0932 0.8646 0.4742 0.072 Uiso 1 1 calc R . .
H1SB H 0.1131 0.9060 0.5512 0.072 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
I1B Cu1B 2.4177(2) . ?
I1A Cu1A 2.4224(2) . ?
Cu1B C1B 1.9062(17) . ?
Cu1A C1A 1.9059(17) . ?
Cl2S C1S 1.751(3) . ?
Cl1S C1S 1.753(4) . ?
N1B C1B 1.301(2) . ?
N1B C5B 1.454(2) . ?
N1B C4B 1.523(2) . ?
N1A C1A 1.305(2) . ?
N1A C5A 1.456(2) . ?
N1A C4A 1.520(2) . ?
C1B C2B 1.527(2) . ?
C1A C2A 1.525(2) . ?
C6B C7B 1.392(2) . ?
C6B C5B 1.405(2) . ?
C6B C14B 1.522(3) . ?
C4B C27B 1.521(3) . ?
C4B C26B 1.527(3) . ?
C4B C3B 1.529(2) . ?
C14A C6A 1.521(2) . ?
C14A C16A 1.525(3) . ?
C14A C15A 1.536(3) . ?
C14A H14A 0.9800 . ?
C25B C23B 1.533(2) . ?
C25B C24B 1.537(2) . ?
C25B C2B 1.558(2) . ?
C25B H25A 0.9800 . ?
C10A C9A 1.391(2) . ?
C10A C5A 1.406(2) . ?
C10A C11A 1.521(3) . ?
C14B C15B 1.534(3) . ?
C14B C16B 1.535(2) . ?
C14B H14B 0.9800 . ?
C6A C7A 1.397(2) . ?
C6A C5A 1.403(2) . ?
C4A C26A 1.521(3) . ?
C4A C27A 1.529(2) . ?
C4A C3A 1.535(2) . ?
C11A C13A 1.531(3) . ?
C11A C12A 1.536(3) . ?
C11A H11A 0.9800 . ?
C17A C22A 1.532(2) . ?
C17A C18A 1.538(2) . ?
C17A C2A 1.566(2) . ?
C17A H17A 0.9800 . ?
C23B C21B 1.526(3) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C8A C9A 1.380(3) . ?
C8A C7A 1.381(3) . ?
C8A H8AA 0.9300 . ?
C21B C20B 1.534(3) . ?
C21B C22B 1.536(2) . ?
C21B H21A 0.9800 . ?
C2B C3B 1.549(2) . ?
C2B C17B 1.559(2) . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C11B C10B 1.523(2) . ?
C11B C12B 1.538(3) . ?
C11B C13B 1.534(3) . ?
C11B H11B 0.9800 . ?
C7B C8B 1.381(3) . ?
C7B H7BA 0.9300 . ?
C10B C9B 1.396(2) . ?
C10B C5B 1.406(2) . ?
C25A C23A 1.534(3) . ?
C25A C24A 1.542(2) . ?
C25A C2A 1.544(2) . ?
C25A H25B 0.9800 . ?
C22A C21A 1.530(3) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C22B C17B 1.538(2) . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C7A H7AA 0.9300 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C2A C3A 1.550(2) . ?
C9A H9AA 0.9300 . ?
C17B C18B 1.539(2) . ?
C17B H17B 0.9800 . ?
C12B H12A 0.9600 . ?
C12B H12B 0.9600 . ?
C12B H12C 0.9600 . ?
C19A C18A 1.528(3) . ?
C19A C20A 1.527(3) . ?
C19A C24A 1.537(3) . ?
C19A H19A 0.9800 . ?
C18B C19B 1.535(3) . ?
C18B H18A 0.9700 . ?
C18B H18B 0.9700 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C8B C9B 1.380(3) . ?
C8B H8BA 0.9300 . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C9B H9BA 0.9300 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C21A C23A 1.528(3) . ?
C21A C20A 1.536(3) . ?
C21A H21B 0.9800 . ?
C16A H16A 0.9600 . ?
C16A H16B 0.9600 . ?
C16A H16C 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 0.9600 . ?
C16B H16D 0.9600 . ?
C16B H16E 0.9600 . ?
C16B H16F 0.9600 . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C19B C20B 1.534(3) . ?
C19B C24B 1.534(3) . ?
C19B H19B 0.9800 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?
C1S H1SA 0.9700 . ?
C1S H1SB 0.9700 . ?

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
C1B Cu1B I1B 178.66(5) . . ?
C1A Cu1A I1A 178.52(5) . . ?
C1B N1B C5B 124.01(14) . . ?
C1B N1B C4B 116.70(14) . . ?
C5B N1B C4B 119.29(13) . . ?
C1A N1A C5A 121.97(14) . . ?
C1A N1A C4A 116.93(13) . . ?
C5A N1A C4A 121.01(13) . . ?
N1B C1B C2B 108.94(14) . . ?
N1B C1B Cu1B 122.66(13) . . ?
C2B C1B Cu1B 128.38(12) . . ?
N1A C1A C2A 108.72(14) . . ?
N1A C1A Cu1A 121.64(12) . . ?
C2A C1A Cu1A 129.64(12) . . ?
C7B C6B C5B 117.31(16) . . ?
C7B C6B C14B 119.02(16) . . ?
C5B C6B C14B 123.46(16) . . ?
C27B C4B N1B 111.68(15) . . ?
C27B C4B C26B 109.47(15) . . ?
N1B C4B C26B 109.94(14) . . ?
C27B C4B C3B 112.34(15) . . ?
N1B C4B C3B 99.70(13) . . ?
C26B C4B C3B 113.42(16) . . ?
C6A C14A C16A 113.51(15) . . ?
C6A C14A C15A 109.64(16) . . ?
C16A C14A C15A 110.23(16) . . ?
C6A C14A H14A 107.8 . . ?
C16A C14A H14A 107.8 . . ?
C15A C14A H14A 107.8 . . ?
C23B C25B C24B 108.05(14) . . ?
C23B C25B C2B 111.75(14) . . ?
C24B C25B C2B 108.88(14) . . ?
C23B C25B H25A 109.4 . . ?
C24B C25B H25A 109.4 . . ?
C2B C25B H25A 109.4 . . ?
C9A C10A C5A 117.34(16) . . ?
C9A C10A C11A 118.47(16) . . ?
C5A C10A C11A 124.09(15) . . ?
C6B C14B C15B 109.39(16) . . ?
C6B C14B C16B 112.66(15) . . ?
C15B C14B C16B 110.66(15) . . ?
C6B C14B H14B 108.0 . . ?
C15B C14B H14B 108.0 . . ?
C16B C14B H14B 108.0 . . ?
C7A C6A C5A 117.49(16) . . ?
C7A C6A C14A 118.86(16) . . ?
C5A C6A C14A 123.45(15) . . ?
N1A C4A C26A 111.53(14) . . ?
N1A C4A C27A 111.00(14) . . ?
C26A C4A C27A 108.80(15) . . ?
N1A C4A C3A 99.65(13) . . ?
C26A C4A C3A 113.78(15) . . ?
C27A C4A C3A 111.89(15) . . ?
C10A C11A C13A 111.84(16) . . ?
C10A C11A C12A 109.63(16) . . ?
C13A C11A C12A 109.97(16) . . ?
C10A C11A H11A 108.4 . . ?
C13A C11A H11A 108.4 . . ?
C12A C11A H11A 108.4 . . ?
C22A C17A C18A 107.62(14) . . ?
C22A C17A C2A 110.92(14) . . ?
C18A C17A C2A 109.75(14) . . ?
C22A C17A H17A 109.5 . . ?
C18A C17A H17A 109.5 . . ?
C2A C17A H17A 109.5 . . ?
C21B C23B C25B 110.47(15) . . ?
C21B C23B H23A 109.6 . . ?
C25B C23B H23A 109.6 . . ?
C21B C23B H23B 109.6 . . ?
C25B C23B H23B 109.6 . . ?
H23A C23B H23B 108.1 . . ?
C9A C8A C7A 119.76(17) . . ?
C9A C8A H8AA 120.1 . . ?
C7A C8A H8AA 120.1 . . ?
C23B C21B C20B 109.19(16) . . ?
C23B C21B C22B 109.50(14) . . ?
C20B C21B C22B 109.72(16) . . ?
C23B C21B H21A 109.5 . . ?
C20B C21B H21A 109.5 . . ?
C22B C21B H21A 109.5 . . ?
C6A C5A C10A 122.12(15) . . ?
C6A C5A N1A 118.44(14) . . ?
C10A C5A N1A 119.44(15) . . ?
C1B C2B C3B 102.98(13) . . ?
C1B C2B C25B 111.87(14) . . ?
C3B C2B C25B 110.98(14) . . ?
C1B C2B C17B 110.36(13) . . ?
C3B C2B C17B 113.80(14) . . ?
C25B C2B C17B 106.94(13) . . ?
C4A C27A H27A 109.5 . . ?
C4A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C4A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C10B C11B C12B 108.74(16) . . ?
C10B C11B C13B 113.64(15) . . ?
C12B C11B C13B 109.79(16) . . ?
C10B C11B H11B 108.2 . . ?
C12B C11B H11B 108.2 . . ?
C13B C11B H11B 108.2 . . ?
C8B C7B C6B 121.79(17) . . ?
C8B C7B H7BA 119.1 . . ?
C6B C7B H7BA 119.1 . . ?
C9B C10B C5B 117.44(16) . . ?
C9B C10B C11B 119.18(16) . . ?
C5B C10B C11B 123.20(15) . . ?
C23A C25A C24A 108.37(15) . . ?
C23A C25A C2A 112.10(14) . . ?
C24A C25A C2A 108.57(16) . . ?
C23A C25A H25B 109.3 . . ?
C24A C25A H25B 109.3 . . ?
C2A C25A H25B 109.3 . . ?
C17A C22A C21A 110.53(14) . . ?
C17A C22A H22A 109.5 . . ?
C21A C22A H22A 109.5 . . ?
C17A C22A H22B 109.5 . . ?
C21A C22A H22B 109.5 . . ?
H22A C22A H22B 108.1 . . ?
C17B C22B C21B 109.87(14) . . ?
C17B C22B H22C 109.7 . . ?
C21B C22B H22C 109.7 . . ?
C17B C22B H22D 109.7 . . ?
C21B C22B H22D 109.7 . . ?
H22C C22B H22D 108.2 . . ?
C6B C5B C10B 122.01(16) . . ?
C6B C5B N1B 119.40(15) . . ?
C10B C5B N1B 118.55(15) . . ?
C8A C7A C6A 121.35(17) . . ?
C8A C7A H7AA 119.3 . . ?
C6A C7A H7AA 119.3 . . ?
C4B C3B C2B 107.52(14) . . ?
C4B C3B H3BA 110.2 . . ?
C2B C3B H3BA 110.2 . . ?
C4B C3B H3BB 110.2 . . ?
C2B C3B H3BB 110.2 . . ?
H3BA C3B H3BB 108.5 . . ?
C1A C2A C25A 114.24(15) . . ?
C1A C2A C3A 102.75(13) . . ?
C25A C2A C3A 111.50(14) . . ?
C1A C2A C17A 107.87(13) . . ?
C25A C2A C17A 107.18(13) . . ?
C3A C2A C17A 113.37(15) . . ?
C8A C9A C10A 121.73(16) . . ?
C8A C9A H9AA 119.1 . . ?
C10A C9A H9AA 119.1 . . ?
C22B C17B C18B 107.57(14) . . ?
C22B C17B C2B 111.40(14) . . ?
C18B C17B C2B 110.03(14) . . ?
C22B C17B H17B 109.3 . . ?
C18B C17B H17B 109.3 . . ?
C2B C17B H17B 109.3 . . ?
C11B C12B H12A 109.5 . . ?
C11B C12B H12B 109.5 . . ?
H12A C12B H12B 109.5 . . ?
C11B C12B H12C 109.5 . . ?
H12A C12B H12C 109.5 . . ?
H12B C12B H12C 109.5 . . ?
C18A C19A C20A 109.17(16) . . ?
C18A C19A C24A 109.61(15) . . ?
C20A C19A C24A 109.88(17) . . ?
C18A C19A H19A 109.4 . . ?
C20A C19A H19A 109.4 . . ?
C24A C19A H19A 109.4 . . ?
C17B C18B C19B 109.71(15) . . ?
C17B C18B H18A 109.7 . . ?
C19B C18B H18A 109.7 . . ?
C17B C18B H18B 109.7 . . ?
C19B C18B H18B 109.7 . . ?
H18A C18B H18B 108.2 . . ?
C4A C26A H26A 109.5 . . ?
C4A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C4A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C9B C8B C7B 119.58(17) . . ?
C9B C8B H8BA 120.2 . . ?
C7B C8B H8BA 120.2 . . ?
C19A C18A C17A 109.89(16) . . ?
C19A C18A H18C 109.7 . . ?
C17A C18A H18C 109.7 . . ?
C19A C18A H18D 109.7 . . ?
C17A C18A H18D 109.7 . . ?
H18C C18A H18D 108.2 . . ?
C8B C9B C10B 121.46(17) . . ?
C8B C9B H9BA 119.3 . . ?
C10B C9B H9BA 119.3 . . ?
C4A C3A C2A 107.49(14) . . ?
C4A C3A H3AA 110.2 . . ?
C2A C3A H3AA 110.2 . . ?
C4A C3A H3AB 110.2 . . ?
C2A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
C19A C24A C25A 109.70(15) . . ?
C19A C24A H24A 109.7 . . ?
C25A C24A H24A 109.7 . . ?
C19A C24A H24B 109.7 . . ?
C25A C24A H24B 109.7 . . ?
H24A C24A H24B 108.2 . . ?
C4B C27B H27D 109.5 . . ?
C4B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C4B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C23A C21A C22A 109.23(14) . . ?
C23A C21A C20A 109.14(16) . . ?
C22A C21A C20A 109.38(17) . . ?
C23A C21A H21B 109.7 . . ?
C22A C21A H21B 109.7 . . ?
C20A C21A H21B 109.7 . . ?
C14A C16A H16A 109.5 . . ?
C14A C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14A C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C11A C12A H12D 109.5 . . ?
C11A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C11A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C14B C16B H16D 109.5 . . ?
C14B C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14B C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C21A C23A C25A 110.21(16) . . ?
C21A C23A H23C 109.6 . . ?
C25A C23A H23C 109.6 . . ?
C21A C23A H23D 109.6 . . ?
C25A C23A H23D 109.6 . . ?
H23C C23A H23D 108.1 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C20B C19B C24B 110.13(16) . . ?
C20B C19B C18B 109.13(16) . . ?
C24B C19B C18B 109.59(15) . . ?
C20B C19B H19B 109.3 . . ?
C24B C19B H19B 109.3 . . ?
C18B C19B H19B 109.3 . . ?
C4B C26B H26D 109.5 . . ?
C4B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C4B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C19B C24B C25B 109.87(15) . . ?
C19B C24B H24C 109.7 . . ?
C25B C24B H24C 109.7 . . ?
C19B C24B H24D 109.7 . . ?
C25B C24B H24D 109.7 . . ?
H24C C24B H24D 108.2 . . ?
C19B C20B C21B 108.62(15) . . ?
C19B C20B H20A 110.0 . . ?
C21B C20B H20A 110.0 . . ?
C19B C20B H20B 110.0 . . ?
C21B C20B H20B 110.0 . . ?
H20A C20B H20B 108.3 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C19A C20A C21A 109.16(14) . . ?
C19A C20A H20C 109.8 . . ?
C21A C20A H20C 109.8 . . ?
C19A C20A H20D 109.8 . . ?
C21A C20A H20D 109.8 . . ?
H20C C20A H20D 108.3 . . ?
Cl1S C1S Cl2S 111.74(17) . . ?
Cl1S C1S H1SA 109.3 . . ?
Cl2S C1S H1SA 109.3 . . ?
Cl1S C1S H1SB 109.3 . . ?
Cl2S C1S H1SB 109.3 . . ?
H1SA C1S H1SB 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5B N1B C1B C2B -179.26(14) . . . . ?
C4B N1B C1B C2B 0.00(19) . . . . ?
C5B N1B C1B Cu1B -0.4(2) . . . . ?
C4B N1B C1B Cu1B 178.88(11) . . . . ?
I1B Cu1B C1B N1B -150(2) . . . . ?
I1B Cu1B C1B C2B 28(2) . . . . ?
C5A N1A C1A C2A -171.90(14) . . . . ?
C4A N1A C1A C2A 4.67(19) . . . . ?
C5A N1A C1A Cu1A 7.8(2) . . . . ?
C4A N1A C1A Cu1A -175.62(11) . . . . ?
I1A Cu1A C1A N1A 79(2) . . . . ?
I1A Cu1A C1A C2A -102(2) . . . . ?
C1B N1B C4B C27B 131.25(16) . . . . ?
C5B N1B C4B C27B -49.5(2) . . . . ?
C1B N1B C4B C26B -107.03(17) . . . . ?
C5B N1B C4B C26B 72.26(19) . . . . ?
C1B N1B C4B C3B 12.37(19) . . . . ?
C5B N1B C4B C3B -168.33(14) . . . . ?
C7B C6B C14B C15B 71.0(2) . . . . ?
C5B C6B C14B C15B -103.60(19) . . . . ?
C7B C6B C14B C16B -52.6(2) . . . . ?
C5B C6B C14B C16B 132.87(18) . . . . ?
C16A C14A C6A C7A -52.5(2) . . . . ?
C15A C14A C6A C7A 71.2(2) . . . . ?
C16A C14A C6A C5A 132.79(18) . . . . ?
C15A C14A C6A C5A -103.4(2) . . . . ?
C1A N1A C4A C26A -111.63(17) . . . . ?
C5A N1A C4A C26A 64.98(19) . . . . ?
C1A N1A C4A C27A 126.88(16) . . . . ?
C5A N1A C4A C27A -56.5(2) . . . . ?
C1A N1A C4A C3A 8.82(19) . . . . ?
C5A N1A C4A C3A -174.57(14) . . . . ?
C9A C10A C11A C13A 57.5(2) . . . . ?
C5A C10A C11A C13A -126.19(19) . . . . ?
C9A C10A C11A C12A -64.7(2) . . . . ?
C5A C10A C11A C12A 111.56(19) . . . . ?
C24B C25B C23B C21B 60.46(18) . . . . ?
C2B C25B C23B C21B -59.31(19) . . . . ?
C25B C23B C21B C20B -61.54(18) . . . . ?
C25B C23B C21B C22B 58.61(19) . . . . ?
C7A C6A C5A C10A -4.7(2) . . . . ?
C14A C6A C5A C10A 170.02(16) . . . . ?
C7A C6A C5A N1A 176.03(15) . . . . ?
C14A C6A C5A N1A -9.2(2) . . . . ?
C9A C10A C5A C6A 4.7(2) . . . . ?
C11A C10A C5A C6A -171.59(16) . . . . ?
C9A C10A C5A N1A -176.04(15) . . . . ?
C11A C10A C5A N1A 7.6(2) . . . . ?
C1A N1A C5A C6A 86.6(2) . . . . ?
C4A N1A C5A C6A -89.87(18) . . . . ?
C1A N1A C5A C10A -92.69(19) . . . . ?
C4A N1A C5A C10A 90.88(19) . . . . ?
N1B C1B C2B C3B -12.35(18) . . . . ?
Cu1B C1B C2B C3B 168.85(12) . . . . ?
N1B C1B C2B C25B -131.59(15) . . . . ?
Cu1B C1B C2B C25B 49.6(2) . . . . ?
N1B C1B C2B C17B 109.48(15) . . . . ?
Cu1B C1B C2B C17B -69.33(18) . . . . ?
C23B C25B C2B C1B -63.62(18) . . . . ?
C24B C25B C2B C1B 177.10(14) . . . . ?
C23B C25B C2B C3B -178.02(14) . . . . ?
C24B C25B C2B C3B 62.70(18) . . . . ?
C23B C25B C2B C17B 57.32(18) . . . . ?
C24B C25B C2B C17B -61.96(18) . . . . ?
C5B C6B C7B C8B 1.5(3) . . . . ?
C14B C6B C7B C8B -173.45(16) . . . . ?
C12B C11B C10B C9B -70.5(2) . . . . ?
C13B C11B C10B C9B 52.1(2) . . . . ?
C12B C11B C10B C5B 104.44(19) . . . . ?
C13B C11B C10B C5B -132.96(18) . . . . ?
C18A C17A C22A C21A -60.10(19) . . . . ?
C2A C17A C22A C21A 59.96(18) . . . . ?
C23B C21B C22B C17B -59.01(19) . . . . ?
C20B C21B C22B C17B 60.82(19) . . . . ?
C7B C6B C5B C10B -6.4(2) . . . . ?
C14B C6B C5B C10B 168.28(16) . . . . ?
C7B C6B C5B N1B 171.10(14) . . . . ?
C14B C6B C5B N1B -14.2(2) . . . . ?
C9B C10B C5B C6B 5.9(2) . . . . ?
C11B C10B C5B C6B -169.11(16) . . . . ?
C9B C10B C5B N1B -171.60(15) . . . . ?
C11B C10B C5B N1B 13.4(2) . . . . ?
C1B N1B C5B C6B 89.5(2) . . . . ?
C4B N1B C5B C6B -89.69(19) . . . . ?
C1B N1B C5B C10B -92.9(2) . . . . ?
C4B N1B C5B C10B 87.87(19) . . . . ?
C9A C8A C7A C6A 2.6(3) . . . . ?
C5A C6A C7A C8A 1.0(3) . . . . ?
C14A C6A C7A C8A -174.01(17) . . . . ?
C27B C4B C3B C2B -137.47(16) . . . . ?
N1B C4B C3B C2B -19.08(17) . . . . ?
C26B C4B C3B C2B 97.74(17) . . . . ?
C1B C2B C3B C4B 19.90(18) . . . . ?
C25B C2B C3B C4B 139.75(15) . . . . ?
C17B C2B C3B C4B -99.57(17) . . . . ?
N1A C1A C2A C25A -136.87(15) . . . . ?
Cu1A C1A C2A C25A 43.5(2) . . . . ?
N1A C1A C2A C3A -15.94(18) . . . . ?
Cu1A C1A C2A C3A 164.38(13) . . . . ?
N1A C1A C2A C17A 104.08(15) . . . . ?
Cu1A C1A C2A C17A -75.60(18) . . . . ?
C23A C25A C2A C1A -62.14(18) . . . . ?
C24A C25A C2A C1A 178.18(14) . . . . ?
C23A C25A C2A C3A -178.09(14) . . . . ?
C24A C25A C2A C3A 62.23(18) . . . . ?
C23A C25A C2A C17A 57.30(18) . . . . ?
C24A C25A C2A C17A -62.39(17) . . . . ?
C22A C17A C2A C1A 66.14(18) . . . . ?
C18A C17A C2A C1A -175.07(14) . . . . ?
C22A C17A C2A C25A -57.30(18) . . . . ?
C18A C17A C2A C25A 61.48(18) . . . . ?
C22A C17A C2A C3A 179.23(14) . . . . ?
C18A C17A C2A C3A -61.99(19) . . . . ?
C7A C8A C9A C10A -2.6(3) . . . . ?
C5A C10A C9A C8A -1.0(3) . . . . ?
C11A C10A C9A C8A 175.55(17) . . . . ?
C21B C22B C17B C18B -60.47(19) . . . . ?
C21B C22B C17B C2B 60.20(18) . . . . ?
C1B C2B C17B C22B 64.02(17) . . . . ?
C3B C2B C17B C22B 179.21(14) . . . . ?
C25B C2B C17B C22B -57.87(17) . . . . ?
C1B C2B C17B C18B -176.77(14) . . . . ?
C3B C2B C17B C18B -61.58(18) . . . . ?
C25B C2B C17B C18B 61.33(17) . . . . ?
C22B C17B C18B C19B 61.30(19) . . . . ?
C2B C17B C18B C19B -60.22(19) . . . . ?
C6B C7B C8B C9B 3.7(3) . . . . ?
C20A C19A C18A C17A -61.93(19) . . . . ?
C24A C19A C18A C17A 58.5(2) . . . . ?
C22A C17A C18A C19A 60.91(19) . . . . ?
C2A C17A C18A C19A -59.89(19) . . . . ?
C7B C8B C9B C10B -4.3(3) . . . . ?
C5B C10B C9B C8B -0.5(3) . . . . ?
C11B C10B C9B C8B 174.76(16) . . . . ?
N1A C4A C3A C2A -18.19(17) . . . . ?
C26A C4A C3A C2A 100.61(17) . . . . ?
C27A C4A C3A C2A -135.58(16) . . . . ?
C1A C2A C3A C4A 21.30(18) . . . . ?
C25A C2A C3A C4A 144.08(15) . . . . ?
C17A C2A C3A C4A -94.84(17) . . . . ?
C18A C19A C24A C25A -60.0(2) . . . . ?
C20A C19A C24A C25A 60.0(2) . . . . ?
C23A C25A C24A C19A -59.3(2) . . . . ?
C2A C25A C24A C19A 62.6(2) . . . . ?
C17A C22A C21A C23A -59.35(19) . . . . ?
C17A C22A C21A C20A 60.04(18) . . . . ?
C22A C21A C23A C25A 58.4(2) . . . . ?
C20A C21A C23A C25A -61.12(19) . . . . ?
C24A C25A C23A C21A 60.39(19) . . . . ?
C2A C25A C23A C21A -59.41(19) . . . . ?
C17B C18B C19B C20B -62.2(2) . . . . ?
C17B C18B C19B C24B 58.5(2) . . . . ?
C20B C19B C24B C25B 60.16(19) . . . . ?
C18B C19B C24B C25B -59.9(2) . . . . ?
C23B C25B C24B C19B -59.25(19) . . . . ?
C2B C25B C24B C19B 62.31(19) . . . . ?
C24B C19B C20B C21B -59.8(2) . . . . ?
C18B C19B C20B C21B 60.5(2) . . . . ?
C23B C21B C20B C19B 60.0(2) . . . . ?
C22B C21B C20B C19B -60.0(2) . . . . ?
C18A C19A C20A C21A 60.3(2) . . . . ?
C24A C19A C20A C21A -59.9(2) . . . . ?
C23A C21A C20A C19A 60.2(2) . . . . ?
C22A C21A C20A C19A -59.3(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.065
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'CH2Cl2, hexane'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1469285'
_audit_update_record             
;
2016-03-17 deposited with the CCDC.
2016-04-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          549
_chemical_formula_moiety         'C27 H39 Br Cu N'
_chemical_formula_sum            'C27 H39 Br Cu N'
_chemical_formula_weight         521.04

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

_cell_length_a                   16.0878(2)
_cell_length_b                   19.4137(3)
_cell_length_c                   16.2912(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.540(2)
_cell_angle_gamma                90.00
_cell_volume                     4946.71(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    17671
_cell_measurement_theta_min      2.9161
_cell_measurement_theta_max      29.2714

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.36
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2176
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3785
_exptl_absorpt_correction_T_max  0.4649
_exptl_absorpt_process_details   
;                                                             
 CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.33.66
 Empirical absorption correction using spherical harmonics,   
  implemented in SCALE3 ABSPACK scaling algorithm.            
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            71950
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         27.00
_reflns_number_total             10788
_reflns_number_gt                8881
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_cell_refinement       
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_data_reduction        
;                                                                         
CrysAlisPro, Agilent Technologies,                                        
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)                 
(compiled Sep 14 2012,17:21:16)                                           
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material  
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'

_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)+(0.0800P)²+21.4000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10788
_refine_ls_number_parameters     553
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Cu1A Cu 0.93751(3) 0.72006(2) 1.00487(3) 0.01407(12) Uani 1 1 d . . .
Br1A Br 1.01638(3) 0.71123(3) 1.13574(3) 0.03100(13) Uani 1 1 d . . .
Cu1B Cu 0.51949(3) 0.13355(3) 0.98074(3) 0.01582(12) Uani 1 1 d . . .
Br1B Br 0.39113(3) 0.12191(3) 1.00567(3) 0.03738(15) Uani 1 1 d . . .
N1B N 0.64618(19) 0.17930(16) 0.89891(19) 0.0110(6) Uani 1 1 d . . .
C4A C 0.7801(3) 0.6917(2) 0.7610(2) 0.0164(8) Uani 1 1 d . . .
C2B C 0.7152(2) 0.13530(18) 1.0287(2) 0.0099(7) Uani 1 1 d . . .
C1B C 0.6309(2) 0.14986(18) 0.9661(2) 0.0117(7) Uani 1 1 d . . .
N1A N 0.8412(2) 0.67690(16) 0.84587(19) 0.0122(6) Uani 1 1 d . . .
C14A C 0.7511(3) 0.5953(2) 0.9523(2) 0.0184(8) Uani 1 1 d . . .
H14A H 0.7352 0.6406 0.9269 0.022 Uiso 1 1 calc R . .
C1A C 0.8665(2) 0.72938(19) 0.8950(2) 0.0137(7) Uani 1 1 d . . .
C5B C 0.5805(2) 0.1981(2) 0.8250(2) 0.0135(7) Uani 1 1 d . . .
C6A C 0.8246(3) 0.56768(19) 0.9181(2) 0.0160(7) Uani 1 1 d . . .
C4B C 0.7397(2) 0.19606(19) 0.9028(2) 0.0135(7) Uani 1 1 d . . .
C5A C 0.8704(2) 0.60712(19) 0.8712(2) 0.0139(7) Uani 1 1 d . . .
C18B C 0.8143(2) 0.16751(19) 1.1687(2) 0.0153(7) Uani 1 1 d . . .
H18A H 0.8586 0.1794 1.1398 0.018 Uiso 1 1 calc R . .
H18B H 0.8214 0.1963 1.2185 0.018 Uiso 1 1 calc R . .
C25B C 0.7206(2) 0.05860(18) 1.0582(2) 0.0140(7) Uani 1 1 d . . .
H25A H 0.7126 0.0286 1.0086 0.017 Uiso 1 1 calc R . .
C17B C 0.7253(2) 0.18057(19) 1.1096(2) 0.0135(7) Uani 1 1 d . . .
H17A H 0.7202 0.2293 1.0936 0.016 Uiso 1 1 calc R . .
C19A C 0.8282(3) 0.9474(2) 0.8258(3) 0.0191(8) Uani 1 1 d . . .
H19A H 0.8056 0.9880 0.7921 0.023 Uiso 1 1 calc R . .
C26B C 0.7543(3) 0.2732(2) 0.9198(3) 0.0199(8) Uani 1 1 d . . .
H26A H 0.7425 0.2845 0.9733 0.030 Uiso 1 1 calc R . .
H26B H 0.7170 0.2990 0.8760 0.030 Uiso 1 1 calc R . .
H26C H 0.8127 0.2844 0.9208 0.030 Uiso 1 1 calc R . .
C2A C 0.8312(2) 0.79526(19) 0.8490(2) 0.0145(7) Uani 1 1 d . . .
C9A C 0.9689(3) 0.5147(2) 0.8714(3) 0.0217(9) Uani 1 1 d . . .
H9AA H 1.0169 0.4968 0.8564 0.026 Uiso 1 1 calc R . .
C23B C 0.8098(3) 0.0457(2) 1.1154(2) 0.0189(8) Uani 1 1 d . . .
H23A H 0.8532 0.0563 1.0849 0.023 Uiso 1 1 calc R . .
H23B H 0.8154 -0.0024 1.1318 0.023 Uiso 1 1 calc R . .
C11A C 1.0027(3) 0.6282(2) 0.8107(3) 0.0205(8) Uani 1 1 d . . .
H11A H 0.9720 0.6712 0.7922 0.025 Uiso 1 1 calc R . .
C21B C 0.6654(3) 0.0872(2) 1.1857(2) 0.0188(8) Uani 1 1 d . . .
H21A H 0.6215 0.0765 1.2165 0.023 Uiso 1 1 calc R . .
C24B C 0.6535(3) 0.0408(2) 1.1076(2) 0.0185(8) Uani 1 1 d . . .
H24A H 0.6593 -0.0071 1.1249 0.022 Uiso 1 1 calc R . .
H24B H 0.5966 0.0473 1.0719 0.022 Uiso 1 1 calc R . .
C27B C 0.7667(2) 0.1778(2) 0.8215(2) 0.0187(8) Uani 1 1 d . . .
H27A H 0.7625 0.1288 0.8128 0.028 Uiso 1 1 calc R . .
H27B H 0.8247 0.1922 0.8260 0.028 Uiso 1 1 calc R . .
H27C H 0.7298 0.2007 0.7746 0.028 Uiso 1 1 calc R . .
C22A C 0.8529(3) 0.8685(2) 0.9816(3) 0.0256(10) Uani 1 1 d . . .
H22A H 0.8747 0.8293 1.0171 0.031 Uiso 1 1 calc R . .
H22B H 0.8244 0.8990 1.0134 0.031 Uiso 1 1 calc R . .
C24A C 0.9710(3) 0.8592(2) 0.9057(3) 0.0247(9) Uani 1 1 d . . .
H24C H 0.9949 0.8196 0.9392 0.030 Uiso 1 1 calc R . .
H24D H 1.0174 0.8837 0.8898 0.030 Uiso 1 1 calc R . .
C7B C 0.4852(2) 0.2807(2) 0.7437(3) 0.0193(8) Uani 1 1 d . . .
H7BA H 0.4576 0.3231 0.7390 0.023 Uiso 1 1 calc R . .
C3B C 0.7829(2) 0.1511(2) 0.9771(2) 0.0150(7) Uani 1 1 d . . .
H3BA H 0.8314 0.1751 1.0121 0.018 Uiso 1 1 calc R . .
H3BB H 0.8032 0.1087 0.9571 0.018 Uiso 1 1 calc R . .
C6B C 0.5386(2) 0.2618(2) 0.8211(2) 0.0151(7) Uani 1 1 d . . .
C8B C 0.4727(3) 0.2382(2) 0.6745(3) 0.0227(9) Uani 1 1 d . . .
H8BA H 0.4396 0.2528 0.6227 0.027 Uiso 1 1 calc R . .
C10B C 0.5634(2) 0.1510(2) 0.7572(2) 0.0152(7) Uani 1 1 d . . .
C26A C 0.6987(3) 0.6487(2) 0.7500(3) 0.0236(9) Uani 1 1 d . . .
H26D H 0.7131 0.6007 0.7515 0.035 Uiso 1 1 calc R . .
H26E H 0.6607 0.6595 0.6968 0.035 Uiso 1 1 calc R . .
H26F H 0.6712 0.6590 0.7949 0.035 Uiso 1 1 calc R . .
C23A C 0.8718(3) 0.9000(2) 0.7740(3) 0.0248(9) Uani 1 1 d . . .
H23C H 0.9187 0.9242 0.7586 0.030 Uiso 1 1 calc R . .
H23D H 0.8313 0.8866 0.7225 0.030 Uiso 1 1 calc R . .
C16B C 0.5681(3) 0.3823(2) 0.8846(3) 0.0299(10) Uani 1 1 d . . .
H16A H 0.6232 0.3827 0.8714 0.045 Uiso 1 1 calc R . .
H16B H 0.5706 0.4082 0.9353 0.045 Uiso 1 1 calc R . .
H16C H 0.5266 0.4025 0.8390 0.045 Uiso 1 1 calc R . .
C9B C 0.5096(3) 0.1731(2) 0.6822(3) 0.0209(8) Uani 1 1 d . . .
H9BA H 0.4981 0.1436 0.6359 0.025 Uiso 1 1 calc R . .
C22B C 0.6576(2) 0.1626(2) 1.1581(2) 0.0159(7) Uani 1 1 d . . .
H22C H 0.6645 0.1920 1.2074 0.019 Uiso 1 1 calc R . .
H22D H 0.6011 0.1707 1.1224 0.019 Uiso 1 1 calc R . .
C10A C 0.9445(3) 0.5828(2) 0.8500(2) 0.0162(8) Uani 1 1 d . . .
C20B C 0.7545(3) 0.0741(2) 1.2430(3) 0.0231(9) Uani 1 1 d . . .
H20A H 0.7626 0.1026 1.2931 0.028 Uiso 1 1 calc R . .
H20B H 0.7596 0.0262 1.2605 0.028 Uiso 1 1 calc R . .
C27A C 0.8205(3) 0.6765(3) 0.6875(3) 0.0307(10) Uani 1 1 d . . .
H27D H 0.8379 0.6290 0.6896 0.046 Uiso 1 1 calc R . .
H27E H 0.8696 0.7055 0.6912 0.046 Uiso 1 1 calc R . .
H27F H 0.7797 0.6852 0.6353 0.046 Uiso 1 1 calc R . .
C8A C 0.9232(3) 0.4735(2) 0.9145(3) 0.0238(9) Uani 1 1 d . . .
H8AA H 0.9396 0.4281 0.9271 0.029 Uiso 1 1 calc R . .
C11B C 0.5949(3) 0.0769(2) 0.7666(3) 0.0203(8) Uani 1 1 d . . .
H11B H 0.6457 0.0754 0.8135 0.024 Uiso 1 1 calc R . .
C19B C 0.8225(3) 0.0913(2) 1.1947(2) 0.0184(8) Uani 1 1 d . . .
H19B H 0.8794 0.0829 1.2310 0.022 Uiso 1 1 calc R . .
C15B C 0.4547(3) 0.3071(2) 0.9207(3) 0.0274(9) Uani 1 1 d . . .
H15A H 0.4393 0.2605 0.9304 0.041 Uiso 1 1 calc R . .
H15B H 0.4124 0.3266 0.8752 0.041 Uiso 1 1 calc R . .
H15C H 0.4579 0.3338 0.9710 0.041 Uiso 1 1 calc R . .
C7A C 0.8533(3) 0.5004(2) 0.9383(3) 0.0214(8) Uani 1 1 d . . .
H7AA H 0.8242 0.4730 0.9690 0.026 Uiso 1 1 calc R . .
C14B C 0.5424(3) 0.3077(2) 0.8978(3) 0.0188(8) Uani 1 1 d . . .
H14B H 0.5848 0.2884 0.9454 0.023 Uiso 1 1 calc R . .
C21A C 0.9273(3) 0.9066(2) 0.9579(3) 0.0262(10) Uani 1 1 d . . .
H21B H 0.9687 0.9211 1.0093 0.031 Uiso 1 1 calc R . .
C15A C 0.7785(3) 0.6044(3) 1.0481(3) 0.0287(10) Uani 1 1 d . . .
H15D H 0.8264 0.6352 1.0618 0.043 Uiso 1 1 calc R . .
H15E H 0.7945 0.5605 1.0742 0.043 Uiso 1 1 calc R . .
H15F H 0.7318 0.6231 1.0683 0.043 Uiso 1 1 calc R . .
C16A C 0.6721(3) 0.5484(3) 0.9299(3) 0.0294(10) Uani 1 1 d . . .
H16D H 0.6262 0.5690 0.9497 0.044 Uiso 1 1 calc R . .
H16E H 0.6857 0.5043 0.9563 0.044 Uiso 1 1 calc R . .
H16F H 0.6551 0.5427 0.8698 0.044 Uiso 1 1 calc R . .
C18A C 0.7541(3) 0.9081(2) 0.8496(3) 0.0266(10) Uani 1 1 d . . .
H18C H 0.7130 0.8940 0.7988 0.032 Uiso 1 1 calc R . .
H18D H 0.7252 0.9379 0.8819 0.032 Uiso 1 1 calc R . .
C13B C 0.6203(3) 0.0489(3) 0.6886(3) 0.0345(11) Uani 1 1 d . . .
H13A H 0.6623 0.0786 0.6740 0.052 Uiso 1 1 calc R . .
H13B H 0.5707 0.0469 0.6424 0.052 Uiso 1 1 calc R . .
H13C H 0.6437 0.0035 0.7002 0.052 Uiso 1 1 calc R . .
C3A C 0.7612(3) 0.7681(2) 0.7727(3) 0.0274(10) Uani 1 1 d . . .
H3AA H 0.7050 0.7734 0.7839 0.033 Uiso 1 1 calc R . .
H3AB H 0.7628 0.7938 0.7221 0.033 Uiso 1 1 calc R . .
C12A C 1.0842(3) 0.6464(3) 0.8768(3) 0.0320(10) Uani 1 1 d . . .
H12A H 1.0692 0.6679 0.9244 0.048 Uiso 1 1 calc R . .
H12B H 1.1182 0.6776 0.8526 0.048 Uiso 1 1 calc R . .
H12C H 1.1163 0.6052 0.8948 0.048 Uiso 1 1 calc R . .
C12B C 0.5263(3) 0.0312(2) 0.7903(3) 0.0289(10) Uani 1 1 d . . .
H12D H 0.5127 0.0486 0.8407 0.043 Uiso 1 1 calc R . .
H12E H 0.5475 -0.0151 0.8000 0.043 Uiso 1 1 calc R . .
H12F H 0.4759 0.0313 0.7451 0.043 Uiso 1 1 calc R . .
C17A C 0.7896(3) 0.8439(2) 0.9027(3) 0.0199(8) Uani 1 1 d . . .
H17B H 0.7424 0.8198 0.9190 0.024 Uiso 1 1 calc R . .
C13A C 1.0250(3) 0.5948(3) 0.7334(3) 0.0323(11) Uani 1 1 d . . .
H13D H 0.9736 0.5793 0.6953 0.049 Uiso 1 1 calc R . .
H13E H 1.0623 0.5563 0.7512 0.049 Uiso 1 1 calc R . .
H13F H 1.0531 0.6280 0.7055 0.049 Uiso 1 1 calc R . .
C25A C 0.9060(3) 0.8352(2) 0.8258(2) 0.0179(8) Uani 1 1 d . . .
H25B H 0.9347 0.8054 0.7925 0.021 Uiso 1 1 calc R . .
C20A C 0.8917(3) 0.9701(2) 0.9053(3) 0.0283(10) Uani 1 1 d . . .
H20C H 0.8637 1.0002 0.9380 0.034 Uiso 1 1 calc R . .
H20D H 0.9380 0.9954 0.8905 0.034 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
Cu1A C1A 1.893(4) . ?
Cu1A Br1A 2.2176(6) . ?
Cu1B C1B 1.890(4) . ?
Cu1B Br1B 2.2076(6) . ?
N1B C1B 1.307(5) . ?
N1B C5B 1.451(5) . ?
N1B C4B 1.526(4) . ?
C4A C27A 1.519(6) . ?
C4A N1A 1.525(5) . ?
C4A C26A 1.527(6) . ?
C4A C3A 1.535(6) . ?
C2B C1B 1.520(5) . ?
C2B C3B 1.554(5) . ?
C2B C25B 1.561(5) . ?
C2B C17B 1.561(5) . ?
N1A C1A 1.300(5) . ?
N1A C5A 1.461(5) . ?
C14A C6A 1.518(6) . ?
C14A C15A 1.529(6) . ?
C14A C16A 1.536(6) . ?
C14A H14A 0.9800 . ?
C1A C2A 1.524(5) . ?
C5B C6B 1.403(5) . ?
C5B C10B 1.411(5) . ?
C6A C7A 1.398(5) . ?
C6A C5A 1.406(6) . ?
C4B C3B 1.522(5) . ?
C4B C27B 1.530(5) . ?
C4B C26B 1.530(5) . ?
C5A C10A 1.398(6) . ?
C18B C19B 1.537(5) . ?
C18B C17B 1.547(5) . ?
C18B H18A 0.9700 . ?
C18B H18B 0.9700 . ?
C25B C24B 1.530(5) . ?
C25B C23B 1.537(5) . ?
C25B H25A 0.9800 . ?
C17B C22B 1.529(5) . ?
C17B H17A 0.9800 . ?
C19A C20A 1.515(6) . ?
C19A C23A 1.526(6) . ?
C19A C18A 1.540(6) . ?
C19A H19A 0.9800 . ?
C26B H26A 0.9600 . ?
C26B H26B 0.9600 . ?
C26B H26C 0.9600 . ?
C2A C17A 1.542(5) . ?
C2A C25A 1.551(5) . ?
C2A C3A 1.560(5) . ?
C9A C8A 1.383(6) . ?
C9A C10A 1.400(6) . ?
C9A H9AA 0.9300 . ?
C23B C19B 1.539(5) . ?
C23B H23A 0.9700 . ?
C23B H23B 0.9700 . ?
C11A C13A 1.530(6) . ?
C11A C10A 1.531(6) . ?
C11A C12A 1.531(6) . ?
C11A H11A 0.9800 . ?
C21B C22B 1.527(5) . ?
C21B C24B 1.534(5) . ?
C21B C20B 1.538(6) . ?
C21B H21A 0.9800 . ?
C24B H24A 0.9700 . ?
C24B H24B 0.9700 . ?
C27B H27A 0.9600 . ?
C27B H27B 0.9600 . ?
C27B H27C 0.9600 . ?
C22A C17A 1.519(6) . ?
C22A C21A 1.531(7) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C24A C21A 1.532(6) . ?
C24A C25A 1.538(6) . ?
C24A H24C 0.9700 . ?
C24A H24D 0.9700 . ?
C7B C8B 1.375(6) . ?
C7B C6B 1.398(6) . ?
C7B H7BA 0.9300 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C6B C14B 1.524(6) . ?
C8B C9B 1.388(6) . ?
C8B H8BA 0.9300 . ?
C10B C9B 1.390(5) . ?
C10B C11B 1.521(5) . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C23A C25A 1.543(6) . ?
C23A H23C 0.9700 . ?
C23A H23D 0.9700 . ?
C16B C14B 1.534(6) . ?
C16B H16A 0.9600 . ?
C16B H16B 0.9600 . ?
C16B H16C 0.9600 . ?
C9B H9BA 0.9300 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C20B C19B 1.526(6) . ?
C20B H20A 0.9700 . ?
C20B H20B 0.9700 . ?
C27A H27D 0.9600 . ?
C27A H27E 0.9600 . ?
C27A H27F 0.9600 . ?
C8A C7A 1.376(6) . ?
C8A H8AA 0.9300 . ?
C11B C13B 1.523(6) . ?
C11B C12B 1.535(6) . ?
C11B H11B 0.9800 . ?
C19B H19B 0.9800 . ?
C15B C14B 1.541(6) . ?
C15B H15A 0.9600 . ?
C15B H15B 0.9600 . ?
C15B H15C 0.9600 . ?
C7A H7AA 0.9300 . ?
C14B H14B 0.9800 . ?
C21A C20A 1.534(6) . ?
C21A H21B 0.9800 . ?
C15A H15D 0.9600 . ?
C15A H15E 0.9600 . ?
C15A H15F 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C18A C17A 1.547(6) . ?
C18A H18C 0.9700 . ?
C18A H18D 0.9700 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C12A H12A 0.9600 . ?
C12A H12B 0.9600 . ?
C12A H12C 0.9600 . ?
C12B H12D 0.9600 . ?
C12B H12E 0.9600 . ?
C12B H12F 0.9600 . ?
C17A H17B 0.9800 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C25A H25B 0.9800 . ?
C20A H20C 0.9700 . ?
C20A H20D 0.9700 . ?

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
C1A Cu1A Br1A 177.59(11) . . ?
C1B Cu1B Br1B 175.09(11) . . ?
C1B N1B C5B 124.2(3) . . ?
C1B N1B C4B 115.8(3) . . ?
C5B N1B C4B 120.0(3) . . ?
C27A C4A N1A 111.9(3) . . ?
C27A C4A C26A 108.4(3) . . ?
N1A C4A C26A 110.9(3) . . ?
C27A C4A C3A 114.8(4) . . ?
N1A C4A C3A 100.0(3) . . ?
C26A C4A C3A 110.7(4) . . ?
C1B C2B C3B 103.2(3) . . ?
C1B C2B C25B 111.1(3) . . ?
C3B C2B C25B 111.1(3) . . ?
C1B C2B C17B 111.2(3) . . ?
C3B C2B C17B 113.4(3) . . ?
C25B C2B C17B 106.8(3) . . ?
N1B C1B C2B 109.2(3) . . ?
N1B C1B Cu1B 123.3(3) . . ?
C2B C1B Cu1B 127.4(3) . . ?
C1A N1A C5A 121.3(3) . . ?
C1A N1A C4A 116.9(3) . . ?
C5A N1A C4A 121.8(3) . . ?
C6A C14A C15A 110.7(3) . . ?
C6A C14A C16A 112.1(3) . . ?
C15A C14A C16A 109.6(4) . . ?
C6A C14A H14A 108.1 . . ?
C15A C14A H14A 108.1 . . ?
C16A C14A H14A 108.1 . . ?
N1A C1A C2A 109.2(3) . . ?
N1A C1A Cu1A 122.6(3) . . ?
C2A C1A Cu1A 128.2(3) . . ?
C6B C5B C10B 122.2(3) . . ?
C6B C5B N1B 120.5(3) . . ?
C10B C5B N1B 117.2(3) . . ?
C7A C6A C5A 116.8(4) . . ?
C7A C6A C14A 119.1(4) . . ?
C5A C6A C14A 124.0(3) . . ?
C3B C4B N1B 100.0(3) . . ?
C3B C4B C27B 112.7(3) . . ?
N1B C4B C27B 113.1(3) . . ?
C3B C4B C26B 113.2(3) . . ?
N1B C4B C26B 109.0(3) . . ?
C27B C4B C26B 108.7(3) . . ?
C10A C5A C6A 122.4(3) . . ?
C10A C5A N1A 118.7(3) . . ?
C6A C5A N1A 118.9(3) . . ?
C19B C18B C17B 109.7(3) . . ?
C19B C18B H18A 109.7 . . ?
C17B C18B H18A 109.7 . . ?
C19B C18B H18B 109.7 . . ?
C17B C18B H18B 109.7 . . ?
H18A C18B H18B 108.2 . . ?
C24B C25B C23B 108.5(3) . . ?
C24B C25B C2B 112.5(3) . . ?
C23B C25B C2B 108.6(3) . . ?
C24B C25B H25A 109.1 . . ?
C23B C25B H25A 109.1 . . ?
C2B C25B H25A 109.1 . . ?
C22B C17B C18B 108.0(3) . . ?
C22B C17B C2B 111.2(3) . . ?
C18B C17B C2B 109.4(3) . . ?
C22B C17B H17A 109.4 . . ?
C18B C17B H17A 109.4 . . ?
C2B C17B H17A 109.4 . . ?
C20A C19A C23A 110.0(4) . . ?
C20A C19A C18A 109.6(4) . . ?
C23A C19A C18A 108.9(3) . . ?
C20A C19A H19A 109.5 . . ?
C23A C19A H19A 109.5 . . ?
C18A C19A H19A 109.5 . . ?
C4B C26B H26A 109.5 . . ?
C4B C26B H26B 109.5 . . ?
H26A C26B H26B 109.5 . . ?
C4B C26B H26C 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C1A C2A C17A 113.4(3) . . ?
C1A C2A C25A 108.5(3) . . ?
C17A C2A C25A 107.2(3) . . ?
C1A C2A C3A 103.0(3) . . ?
C17A C2A C3A 109.3(3) . . ?
C25A C2A C3A 115.6(3) . . ?
C8A C9A C10A 121.4(4) . . ?
C8A C9A H9AA 119.3 . . ?
C10A C9A H9AA 119.3 . . ?
C25B C23B C19B 109.7(3) . . ?
C25B C23B H23A 109.7 . . ?
C19B C23B H23A 109.7 . . ?
C25B C23B H23B 109.7 . . ?
C19B C23B H23B 109.7 . . ?
H23A C23B H23B 108.2 . . ?
C13A C11A C10A 112.6(3) . . ?
C13A C11A C12A 110.4(4) . . ?
C10A C11A C12A 110.2(4) . . ?
C13A C11A H11A 107.8 . . ?
C10A C11A H11A 107.8 . . ?
C12A C11A H11A 107.8 . . ?
C22B C21B C24B 109.4(3) . . ?
C22B C21B C20B 109.7(3) . . ?
C24B C21B C20B 108.9(3) . . ?
C22B C21B H21A 109.6 . . ?
C24B C21B H21A 109.6 . . ?
C20B C21B H21A 109.6 . . ?
C25B C24B C21B 109.7(3) . . ?
C25B C24B H24A 109.7 . . ?
C21B C24B H24A 109.7 . . ?
C25B C24B H24B 109.7 . . ?
C21B C24B H24B 109.7 . . ?
H24A C24B H24B 108.2 . . ?
C4B C27B H27A 109.5 . . ?
C4B C27B H27B 109.5 . . ?
H27A C27B H27B 109.5 . . ?
C4B C27B H27C 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C17A C22A C21A 110.3(3) . . ?
C17A C22A H22A 109.6 . . ?
C21A C22A H22A 109.6 . . ?
C17A C22A H22B 109.6 . . ?
C21A C22A H22B 109.6 . . ?
H22A C22A H22B 108.1 . . ?
C21A C24A C25A 110.0(3) . . ?
C21A C24A H24C 109.7 . . ?
C25A C24A H24C 109.7 . . ?
C21A C24A H24D 109.7 . . ?
C25A C24A H24D 109.7 . . ?
H24C C24A H24D 108.2 . . ?
C8B C7B C6B 121.6(4) . . ?
C8B C7B H7BA 119.2 . . ?
C6B C7B H7BA 119.2 . . ?
C4B C3B C2B 107.2(3) . . ?
C4B C3B H3BA 110.3 . . ?
C2B C3B H3BA 110.3 . . ?
C4B C3B H3BB 110.3 . . ?
C2B C3B H3BB 110.3 . . ?
H3BA C3B H3BB 108.5 . . ?
C7B C6B C5B 117.3(4) . . ?
C7B C6B C14B 119.0(4) . . ?
C5B C6B C14B 123.5(3) . . ?
C7B C8B C9B 119.7(4) . . ?
C7B C8B H8BA 120.2 . . ?
C9B C8B H8BA 120.2 . . ?
C9B C10B C5B 117.0(4) . . ?
C9B C10B C11B 120.4(4) . . ?
C5B C10B C11B 122.4(3) . . ?
C4A C26A H26D 109.5 . . ?
C4A C26A H26E 109.5 . . ?
H26D C26A H26E 109.5 . . ?
C4A C26A H26F 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C19A C23A C25A 109.9(3) . . ?
C19A C23A H23C 109.7 . . ?
C25A C23A H23C 109.7 . . ?
C19A C23A H23D 109.7 . . ?
C25A C23A H23D 109.7 . . ?
H23C C23A H23D 108.2 . . ?
C14B C16B H16A 109.5 . . ?
C14B C16B H16B 109.5 . . ?
H16A C16B H16B 109.5 . . ?
C14B C16B H16C 109.5 . . ?
H16A C16B H16C 109.5 . . ?
H16B C16B H16C 109.5 . . ?
C8B C9B C10B 121.8(4) . . ?
C8B C9B H9BA 119.1 . . ?
C10B C9B H9BA 119.1 . . ?
C21B C22B C17B 110.6(3) . . ?
C21B C22B H22C 109.5 . . ?
C17B C22B H22C 109.5 . . ?
C21B C22B H22D 109.5 . . ?
C17B C22B H22D 109.5 . . ?
H22C C22B H22D 108.1 . . ?
C9A C10A C5A 117.6(4) . . ?
C9A C10A C11A 119.0(4) . . ?
C5A C10A C11A 123.3(3) . . ?
C19B C20B C21B 109.3(3) . . ?
C19B C20B H20A 109.8 . . ?
C21B C20B H20A 109.8 . . ?
C19B C20B H20B 109.8 . . ?
C21B C20B H20B 109.8 . . ?
H20A C20B H20B 108.3 . . ?
C4A C27A H27D 109.5 . . ?
C4A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C4A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C7A C8A C9A 119.4(4) . . ?
C7A C8A H8AA 120.3 . . ?
C9A C8A H8AA 120.3 . . ?
C10B C11B C13B 113.7(4) . . ?
C10B C11B C12B 109.2(3) . . ?
C13B C11B C12B 110.6(4) . . ?
C10B C11B H11B 107.7 . . ?
C13B C11B H11B 107.7 . . ?
C12B C11B H11B 107.7 . . ?
C20B C19B C18B 109.1(3) . . ?
C20B C19B C23B 109.6(3) . . ?
C18B C19B C23B 109.7(3) . . ?
C20B C19B H19B 109.5 . . ?
C18B C19B H19B 109.5 . . ?
C23B C19B H19B 109.5 . . ?
C14B C15B H15A 109.5 . . ?
C14B C15B H15B 109.5 . . ?
H15A C15B H15B 109.5 . . ?
C14B C15B H15C 109.5 . . ?
H15A C15B H15C 109.5 . . ?
H15B C15B H15C 109.5 . . ?
C8A C7A C6A 122.3(4) . . ?
C8A C7A H7AA 118.8 . . ?
C6A C7A H7AA 118.8 . . ?
C6B C14B C16B 113.4(4) . . ?
C6B C14B C15B 109.3(3) . . ?
C16B C14B C15B 109.5(3) . . ?
C6B C14B H14B 108.2 . . ?
C16B C14B H14B 108.2 . . ?
C15B C14B H14B 108.2 . . ?
C22A C21A C24A 109.7(3) . . ?
C22A C21A C20A 108.5(4) . . ?
C24A C21A C20A 109.4(4) . . ?
C22A C21A H21B 109.7 . . ?
C24A C21A H21B 109.7 . . ?
C20A C21A H21B 109.7 . . ?
C14A C15A H15D 109.5 . . ?
C14A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C14A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C14A C16A H16D 109.5 . . ?
C14A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C14A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C19A C18A C17A 109.5(3) . . ?
C19A C18A H18C 109.8 . . ?
C17A C18A H18C 109.8 . . ?
C19A C18A H18D 109.8 . . ?
C17A C18A H18D 109.8 . . ?
H18C C18A H18D 108.2 . . ?
C11B C13B H13A 109.5 . . ?
C11B C13B H13B 109.5 . . ?
H13A C13B H13B 109.5 . . ?
C11B C13B H13C 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
C4A C3A C2A 107.4(3) . . ?
C4A C3A H3AA 110.2 . . ?
C2A C3A H3AA 110.2 . . ?
C4A C3A H3AB 110.2 . . ?
C2A C3A H3AB 110.2 . . ?
H3AA C3A H3AB 108.5 . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C22A C17A C2A 112.2(3) . . ?
C22A C17A C18A 107.8(3) . . ?
C2A C17A C18A 109.2(3) . . ?
C22A C17A H17B 109.2 . . ?
C2A C17A H17B 109.2 . . ?
C18A C17A H17B 109.2 . . ?
C11A C13A H13D 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13D C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C24A C25A C23A 107.5(3) . . ?
C24A C25A C2A 111.0(3) . . ?
C23A C25A C2A 110.1(3) . . ?
C24A C25A H25B 109.4 . . ?
C23A C25A H25B 109.4 . . ?
C2A C25A H25B 109.4 . . ?
C19A C20A C21A 109.5(3) . . ?
C19A C20A H20C 109.8 . . ?
C21A C20A H20C 109.8 . . ?
C19A C20A H20D 109.8 . . ?
C21A C20A H20D 109.8 . . ?
H20C C20A H20D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5B N1B C1B C2B 177.7(3) . . . . ?
C4B N1B C1B C2B -4.5(4) . . . . ?
C5B N1B C1B Cu1B -5.0(5) . . . . ?
C4B N1B C1B Cu1B 172.8(2) . . . . ?
C3B C2B C1B N1B -9.3(4) . . . . ?
C25B C2B C1B N1B -128.5(3) . . . . ?
C17B C2B C1B N1B 112.6(3) . . . . ?
C3B C2B C1B Cu1B 173.5(3) . . . . ?
C25B C2B C1B Cu1B 54.3(4) . . . . ?
C17B C2B C1B Cu1B -64.5(4) . . . . ?
Br1B Cu1B C1B N1B -105.5(13) . . . . ?
Br1B Cu1B C1B C2B 71.3(14) . . . . ?
C27A C4A N1A C1A 114.1(4) . . . . ?
C26A C4A N1A C1A -124.8(4) . . . . ?
C3A C4A N1A C1A -7.9(4) . . . . ?
C27A C4A N1A C5A -65.7(5) . . . . ?
C26A C4A N1A C5A 55.4(5) . . . . ?
C3A C4A N1A C5A 172.2(3) . . . . ?
C5A N1A C1A C2A 175.6(3) . . . . ?
C4A N1A C1A C2A -4.2(5) . . . . ?
C5A N1A C1A Cu1A -3.6(5) . . . . ?
C4A N1A C1A Cu1A 176.6(3) . . . . ?
Br1A Cu1A C1A N1A -121(3) . . . . ?
Br1A Cu1A C1A C2A 60(3) . . . . ?
C1B N1B C5B C6B 86.4(5) . . . . ?
C4B N1B C5B C6B -91.4(4) . . . . ?
C1B N1B C5B C10B -95.8(4) . . . . ?
C4B N1B C5B C10B 86.4(4) . . . . ?
C15A C14A C6A C7A 68.1(5) . . . . ?
C16A C14A C6A C7A -54.5(5) . . . . ?
C15A C14A C6A C5A -107.4(4) . . . . ?
C16A C14A C6A C5A 130.0(4) . . . . ?
C1B N1B C4B C3B 16.3(4) . . . . ?
C5B N1B C4B C3B -165.7(3) . . . . ?
C1B N1B C4B C27B 136.4(3) . . . . ?
C5B N1B C4B C27B -45.7(4) . . . . ?
C1B N1B C4B C26B -102.6(4) . . . . ?
C5B N1B C4B C26B 75.3(4) . . . . ?
C7A C6A C5A C10A -4.1(5) . . . . ?
C14A C6A C5A C10A 171.5(4) . . . . ?
C7A C6A C5A N1A 177.9(3) . . . . ?
C14A C6A C5A N1A -6.5(5) . . . . ?
C1A N1A C5A C10A -90.4(4) . . . . ?
C4A N1A C5A C10A 89.5(4) . . . . ?
C1A N1A C5A C6A 87.7(4) . . . . ?
C4A N1A C5A C6A -92.4(4) . . . . ?
C1B C2B C25B C24B -64.5(4) . . . . ?
C3B C2B C25B C24B -178.8(3) . . . . ?
C17B C2B C25B C24B 57.0(4) . . . . ?
C1B C2B C25B C23B 175.4(3) . . . . ?
C3B C2B C25B C23B 61.1(4) . . . . ?
C17B C2B C25B C23B -63.1(4) . . . . ?
C19B C18B C17B C22B 60.5(4) . . . . ?
C19B C18B C17B C2B -60.6(4) . . . . ?
C1B C2B C17B C22B 64.5(4) . . . . ?
C3B C2B C17B C22B -179.6(3) . . . . ?
C25B C2B C17B C22B -56.9(4) . . . . ?
C1B C2B C17B C18B -176.3(3) . . . . ?
C3B C2B C17B C18B -60.5(4) . . . . ?
C25B C2B C17B C18B 62.3(4) . . . . ?
N1A C1A C2A C17A 132.3(3) . . . . ?
Cu1A C1A C2A C17A -48.6(5) . . . . ?
N1A C1A C2A C25A -108.7(4) . . . . ?
Cu1A C1A C2A C25A 70.4(4) . . . . ?
N1A C1A C2A C3A 14.3(4) . . . . ?
Cu1A C1A C2A C3A -166.6(3) . . . . ?
C24B C25B C23B C19B -60.0(4) . . . . ?
C2B C25B C23B C19B 62.6(4) . . . . ?
C23B C25B C24B C21B 61.1(4) . . . . ?
C2B C25B C24B C21B -59.1(4) . . . . ?
C22B C21B C24B C25B 58.5(4) . . . . ?
C20B C21B C24B C25B -61.5(4) . . . . ?
N1B C4B C3B C2B -20.7(4) . . . . ?
C27B C4B C3B C2B -141.0(3) . . . . ?
C26B C4B C3B C2B 95.0(4) . . . . ?
C1B C2B C3B C4B 19.3(4) . . . . ?
C25B C2B C3B C4B 138.5(3) . . . . ?
C17B C2B C3B C4B -101.2(3) . . . . ?
C8B C7B C6B C5B 1.4(6) . . . . ?
C8B C7B C6B C14B -173.5(4) . . . . ?
C10B C5B C6B C7B -6.8(5) . . . . ?
N1B C5B C6B C7B 170.9(3) . . . . ?
C10B C5B C6B C14B 167.8(3) . . . . ?
N1B C5B C6B C14B -14.5(5) . . . . ?
C6B C7B C8B C9B 3.7(6) . . . . ?
C6B C5B C10B C9B 6.8(5) . . . . ?
N1B C5B C10B C9B -171.0(3) . . . . ?
C6B C5B C10B C11B -167.8(4) . . . . ?
N1B C5B C10B C11B 14.4(5) . . . . ?
C20A C19A C23A C25A 60.8(5) . . . . ?
C18A C19A C23A C25A -59.3(5) . . . . ?
C7B C8B C9B C10B -3.7(6) . . . . ?
C5B C10B C9B C8B -1.4(6) . . . . ?
C11B C10B C9B C8B 173.3(4) . . . . ?
C24B C21B C22B C17B -59.7(4) . . . . ?
C20B C21B C22B C17B 59.7(4) . . . . ?
C18B C17B C22B C21B -59.7(4) . . . . ?
C2B C17B C22B C21B 60.3(4) . . . . ?
C8A C9A C10A C5A -2.1(6) . . . . ?
C8A C9A C10A C11A 173.7(4) . . . . ?
C6A C5A C10A C9A 4.9(5) . . . . ?
N1A C5A C10A C9A -177.1(3) . . . . ?
C6A C5A C10A C11A -170.6(4) . . . . ?
N1A C5A C10A C11A 7.4(5) . . . . ?
C13A C11A C10A C9A 52.9(5) . . . . ?
C12A C11A C10A C9A -70.9(5) . . . . ?
C13A C11A C10A C5A -131.6(4) . . . . ?
C12A C11A C10A C5A 104.6(4) . . . . ?
C22B C21B C20B C19B -59.3(4) . . . . ?
C24B C21B C20B C19B 60.4(4) . . . . ?
C10A C9A C8A C7A -1.4(6) . . . . ?
C9B C10B C11B C13B 41.3(5) . . . . ?
C5B C10B C11B C13B -144.3(4) . . . . ?
C9B C10B C11B C12B -82.8(5) . . . . ?
C5B C10B C11B C12B 91.6(4) . . . . ?
C21B C20B C19B C18B 60.3(4) . . . . ?
C21B C20B C19B C23B -59.8(4) . . . . ?
C17B C18B C19B C20B -61.6(4) . . . . ?
C17B C18B C19B C23B 58.5(4) . . . . ?
C25B C23B C19B C20B 59.9(4) . . . . ?
C25B C23B C19B C18B -59.8(4) . . . . ?
C9A C8A C7A C6A 2.3(6) . . . . ?
C5A C6A C7A C8A 0.4(6) . . . . ?
C14A C6A C7A C8A -175.5(4) . . . . ?
C7B C6B C14B C16B -57.0(5) . . . . ?
C5B C6B C14B C16B 128.5(4) . . . . ?
C7B C6B C14B C15B 65.5(5) . . . . ?
C5B C6B C14B C15B -109.0(4) . . . . ?
C17A C22A C21A C24A -57.6(5) . . . . ?
C17A C22A C21A C20A 61.8(4) . . . . ?
C25A C24A C21A C22A 58.2(4) . . . . ?
C25A C24A C21A C20A -60.7(5) . . . . ?
C20A C19A C18A C17A -60.1(5) . . . . ?
C23A C19A C18A C17A 60.2(5) . . . . ?
C27A C4A C3A C2A -103.7(4) . . . . ?
N1A C4A C3A C2A 16.2(4) . . . . ?
C26A C4A C3A C2A 133.2(4) . . . . ?
C1A C2A C3A C4A -19.0(4) . . . . ?
C17A C2A C3A C4A -139.8(4) . . . . ?
C25A C2A C3A C4A 99.1(4) . . . . ?
C21A C22A C17A C2A 59.0(4) . . . . ?
C21A C22A C17A C18A -61.3(4) . . . . ?
C1A C2A C17A C22A 61.8(4) . . . . ?
C25A C2A C17A C22A -58.0(4) . . . . ?
C3A C2A C17A C22A 176.0(3) . . . . ?
C1A C2A C17A C18A -178.7(3) . . . . ?
C25A C2A C17A C18A 61.5(4) . . . . ?
C3A C2A C17A C18A -64.5(4) . . . . ?
C19A C18A C17A C22A 59.9(4) . . . . ?
C19A C18A C17A C2A -62.3(5) . . . . ?
C21A C24A C25A C23A 60.6(4) . . . . ?
C21A C24A C25A C2A -59.8(4) . . . . ?
C19A C23A C25A C24A -60.4(4) . . . . ?
C19A C23A C25A C2A 60.6(4) . . . . ?
C1A C2A C25A C24A -64.8(4) . . . . ?
C17A C2A C25A C24A 58.0(4) . . . . ?
C3A C2A C25A C24A -179.8(3) . . . . ?
C1A C2A C25A C23A 176.3(3) . . . . ?
C17A C2A C25A C23A -60.8(4) . . . . ?
C3A C2A C25A C23A 61.3(4) . . . . ?
C23A C19A C20A C21A -59.4(5) . . . . ?
C18A C19A C20A C21A 60.2(5) . . . . ?
C22A C21A C20A C19A -60.5(5) . . . . ?
C24A C21A C20A C19A 59.2(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.278
_refine_diff_density_min         -1.861
_refine_diff_density_rms         0.131
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method 'CH2Cl2, hexane'
