# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2007


data_global

_journal_coden_Cambridge         1145


loop_
_publ_author_name
'H. V. Rasika Dias'
'R. Elsenbaumer'
'Mauro Fianchini'
'D. M. Milan Krishantha'
'R. M. G. Rajapakse'
'Xiaoyu Wang.'

_publ_contact_author_name        'H. V. Rasika Dias'
_publ_contact_author_address     
;
Dept of Chemistry & Biochemistry
The University of Texas at Arlington
Box 19065
Arlington
Texas
76019-0065
UNITED STATES OF AMERICA
;

_publ_contact_author_email       DIAS@UTA.EDU

_publ_requested_journal          'Journal of Materials Chemistry'


_publ_section_title              
;
Eco-friendly synthesis of high-quality polyaniline
using a copper(II) scorpionate catalyst
;


data_dias57s
_database_code_depnum_ccdc_archive 'CCDC 293122'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            (MeB(3-(Mes)Pz)3)CuCl.CH2Cl2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H44 B Cl3 Cu N6'
_chemical_formula_weight         765.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.6899(13)
_cell_length_b                   18.2468(18)
_cell_length_c                   18.7138(18)
_cell_angle_alpha                68.8850(10)
_cell_angle_beta                 88.916(2)
_cell_angle_gamma                71.5520(10)
_cell_volume                     3812.3(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3196
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.59

_exptl_crystal_description       blocks
_exptl_crystal_colour            dark
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1596
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.8340
_exptl_absorpt_correction_T_max  0.8802
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            28769
_diffrn_reflns_av_R_equivalents  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1026
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.50
_reflns_number_total             14088
_reflns_number_gt                8736
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0627P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14088
_refine_ls_number_parameters     903
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1529
_refine_ls_wR_factor_gt          0.1289
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.74237(4) 0.49425(3) 0.26328(3) 0.02182(15) Uani 1 1 d . . .
Cu2 Cu 0.24003(4) -0.01949(3) 0.28072(3) 0.01900(14) Uani 1 1 d . . .
N1 N 0.8620(3) 0.4283(2) 0.22274(19) 0.0216(8) Uani 1 1 d . . .
N2 N 0.9211(3) 0.3491(2) 0.2726(2) 0.0228(8) Uani 1 1 d . . .
N3 N 0.8417(3) 0.4525(2) 0.36946(19) 0.0217(8) Uani 1 1 d . . .
N4 N 0.8968(3) 0.3677(2) 0.39826(19) 0.0214(8) Uani 1 1 d . . .
N5 N 0.6806(3) 0.4030(2) 0.30493(19) 0.0210(8) Uani 1 1 d . . .
N6 N 0.7564(3) 0.3253(2) 0.34213(19) 0.0224(8) Uani 1 1 d . . .
N7 N 0.3343(3) -0.0559(2) 0.38135(19) 0.0188(8) Uani 1 1 d . . .
N8 N 0.3763(3) -0.1407(2) 0.41854(18) 0.0194(8) Uani 1 1 d . . .
N9 N 0.1575(3) -0.1059(2) 0.32586(18) 0.0190(8) Uani 1 1 d . . .
N10 N 0.2295(3) -0.1843(2) 0.36894(19) 0.0194(8) Uani 1 1 d . . .
N11 N 0.3512(3) -0.0974(2) 0.24836(18) 0.0190(8) Uani 1 1 d . . .
N12 N 0.4004(3) -0.1771(2) 0.30178(19) 0.0216(8) Uani 1 1 d . . .
Cl1 Cl 0.65395(10) 0.62480(6) 0.21391(6) 0.0320(3) Uani 1 1 d . . .
Cl2 Cl 0.13482(9) 0.10796(6) 0.24455(6) 0.0260(3) Uani 1 1 d . . .
Cl3 Cl 0.60687(12) 0.21058(9) 0.96713(9) 0.0576(4) Uani 1 1 d . . .
Cl4 Cl 0.59157(11) 0.36082(8) 0.99476(7) 0.0408(3) Uani 1 1 d . . .
Cl5 Cl 0.90660(12) 0.13885(10) 0.01504(8) 0.0572(4) Uani 1 1 d . . .
Cl6 Cl 0.89296(12) 0.26126(9) 0.08493(11) 0.0652(5) Uani 1 1 d . . .
B1 B 0.8839(4) 0.3130(3) 0.3537(3) 0.0247(12) Uani 1 1 d . . .
B2 B 0.3575(4) -0.2012(3) 0.3827(3) 0.0212(11) Uani 1 1 d . . .
C1 C 0.9129(3) 0.4443(3) 0.1585(2) 0.0220(10) Uani 1 1 d . . .
C2 C 1.0061(4) 0.3753(3) 0.1668(3) 0.0319(12) Uani 1 1 d . . .
H2 H 1.0575 0.3694 0.1300 0.038 Uiso 1 1 calc R . .
C3 C 1.0088(4) 0.3172(3) 0.2392(3) 0.0292(11) Uani 1 1 d . . .
H3 H 1.0637 0.2636 0.2616 0.035 Uiso 1 1 calc R . .
C4 C 0.8645(4) 0.5234(3) 0.0913(2) 0.0237(10) Uani 1 1 d . . .
C5 C 0.9231(4) 0.5789(3) 0.0635(2) 0.0270(11) Uani 1 1 d . . .
C6 C 0.8736(4) 0.6533(3) 0.0008(2) 0.0298(11) Uani 1 1 d . . .
H6 H 0.9121 0.6925 -0.0168 0.036 Uiso 1 1 calc R . .
C7 C 0.7695(4) 0.6714(3) -0.0364(2) 0.0263(11) Uani 1 1 d . . .
C8 C 0.7148(4) 0.6141(3) -0.0094(2) 0.0253(11) Uani 1 1 d . . .
H8 H 0.6444 0.6254 -0.0352 0.030 Uiso 1 1 calc R . .
C9 C 0.7583(4) 0.5404(3) 0.0541(2) 0.0243(10) Uani 1 1 d . . .
C10 C 1.0390(4) 0.5609(3) 0.0988(3) 0.0420(14) Uani 1 1 d . . .
H10A H 1.0933 0.5204 0.0818 0.063 Uiso 1 1 calc R . .
H10B H 1.0418 0.5379 0.1551 0.063 Uiso 1 1 calc R . .
H10C H 1.0569 0.6125 0.0824 0.063 Uiso 1 1 calc R . .
C11 C 0.7193(4) 0.7518(3) -0.1057(3) 0.0371(13) Uani 1 1 d . . .
H11A H 0.7390 0.7966 -0.0983 0.056 Uiso 1 1 calc R . .
H11B H 0.6379 0.7664 -0.1111 0.056 Uiso 1 1 calc R . .
H11C H 0.7488 0.7442 -0.1523 0.056 Uiso 1 1 calc R . .
C12 C 0.6939(4) 0.4805(3) 0.0805(3) 0.0367(13) Uani 1 1 d . . .
H12A H 0.7453 0.4234 0.0945 0.055 Uiso 1 1 calc R . .
H12B H 0.6379 0.4927 0.0387 0.055 Uiso 1 1 calc R . .
H12C H 0.6565 0.4864 0.1254 0.055 Uiso 1 1 calc R . .
C13 C 0.8741(3) 0.4826(3) 0.4174(2) 0.0209(10) Uani 1 1 d . . .
C14 C 0.9510(3) 0.4173(3) 0.4775(2) 0.0251(11) Uani 1 1 d . . .
H14 H 0.9874 0.4212 0.5192 0.030 Uiso 1 1 calc R . .
C15 C 0.9624(4) 0.3472(3) 0.4631(2) 0.0258(11) Uani 1 1 d . . .
H15 H 1.0092 0.2925 0.4938 0.031 Uiso 1 1 calc R . .
C16 C 0.8319(3) 0.5733(3) 0.4026(2) 0.0198(10) Uani 1 1 d . . .
C17 C 0.7634(4) 0.6031(3) 0.4524(2) 0.0230(10) Uani 1 1 d . . .
C18 C 0.7248(3) 0.6884(3) 0.4366(2) 0.0253(11) Uani 1 1 d . . .
H18 H 0.6790 0.7084 0.4709 0.030 Uiso 1 1 calc R . .
C19 C 0.7509(4) 0.7452(3) 0.3724(3) 0.0288(11) Uani 1 1 d . . .
C20 C 0.8217(4) 0.7133(3) 0.3249(2) 0.0279(11) Uani 1 1 d . . .
H20 H 0.8420 0.7510 0.2814 0.033 Uiso 1 1 calc R . .
C21 C 0.8636(3) 0.6289(3) 0.3387(2) 0.0241(10) Uani 1 1 d . . .
C22 C 0.7322(4) 0.5435(3) 0.5233(2) 0.0305(11) Uani 1 1 d . . .
H22A H 0.7082 0.5042 0.5090 0.046 Uiso 1 1 calc R . .
H22B H 0.6711 0.5752 0.5444 0.046 Uiso 1 1 calc R . .
H22C H 0.7972 0.5129 0.5622 0.046 Uiso 1 1 calc R . .
C23 C 0.6999(4) 0.8383(3) 0.3529(3) 0.0399(13) Uani 1 1 d . . .
H23A H 0.6428 0.8626 0.3086 0.060 Uiso 1 1 calc R . .
H23B H 0.7583 0.8640 0.3400 0.060 Uiso 1 1 calc R . .
H23C H 0.6655 0.8484 0.3972 0.060 Uiso 1 1 calc R . .
C24 C 0.9422(4) 0.5992(3) 0.2854(3) 0.0333(12) Uani 1 1 d . . .
H24A H 0.8998 0.5926 0.2463 0.050 Uiso 1 1 calc R . .
H24B H 0.9987 0.5456 0.3153 0.050 Uiso 1 1 calc R . .
H24C H 0.9791 0.6402 0.2602 0.050 Uiso 1 1 calc R . .
C25 C 0.5790(3) 0.3954(3) 0.3043(2) 0.0194(10) Uani 1 1 d . . .
C26 C 0.5895(4) 0.3115(3) 0.3409(2) 0.0227(10) Uani 1 1 d . . .
H26 H 0.5314 0.2879 0.3480 0.027 Uiso 1 1 calc R . .
C27 C 0.7020(4) 0.2701(3) 0.3645(2) 0.0252(11) Uani 1 1 d . . .
H27 H 0.7354 0.2119 0.3921 0.030 Uiso 1 1 calc R . .
C28 C 0.4761(3) 0.4702(2) 0.2752(2) 0.0190(9) Uani 1 1 d . . .
C29 C 0.4066(4) 0.4840(3) 0.2111(2) 0.0246(10) Uani 1 1 d . . .
C30 C 0.3110(4) 0.5549(3) 0.1862(3) 0.0287(11) Uani 1 1 d . . .
H30 H 0.2629 0.5646 0.1431 0.034 Uiso 1 1 calc R . .
C31 C 0.2843(4) 0.6113(3) 0.2228(3) 0.0279(11) Uani 1 1 d . . .
C32 C 0.3529(3) 0.5950(3) 0.2874(2) 0.0243(10) Uani 1 1 d . . .
H32 H 0.3339 0.6324 0.3139 0.029 Uiso 1 1 calc R . .
C33 C 0.4491(3) 0.5248(2) 0.3146(2) 0.0204(10) Uani 1 1 d . . .
C34 C 0.4334(4) 0.4258(3) 0.1674(2) 0.0305(11) Uani 1 1 d . . .
H34A H 0.5147 0.4018 0.1692 0.046 Uiso 1 1 calc R . .
H34B H 0.4009 0.4570 0.1136 0.046 Uiso 1 1 calc R . .
H34C H 0.4021 0.3811 0.1911 0.046 Uiso 1 1 calc R . .
C35 C 0.1835(4) 0.6906(3) 0.1921(3) 0.0426(14) Uani 1 1 d . . .
H35A H 0.2063 0.7356 0.1558 0.064 Uiso 1 1 calc R . .
H35B H 0.1529 0.7062 0.2350 0.064 Uiso 1 1 calc R . .
H35C H 0.1263 0.6810 0.1656 0.064 Uiso 1 1 calc R . .
C36 C 0.5194(4) 0.5103(3) 0.3858(2) 0.0262(11) Uani 1 1 d . . .
H36A H 0.5611 0.4507 0.4111 0.039 Uiso 1 1 calc R . .
H36B H 0.4708 0.5294 0.4213 0.039 Uiso 1 1 calc R . .
H36C H 0.5720 0.5413 0.3711 0.039 Uiso 1 1 calc R . .
C37 C 0.9550(4) 0.2169(3) 0.3971(3) 0.0328(12) Uani 1 1 d . . .
H37A H 0.9420 0.1849 0.3680 0.049 Uiso 1 1 calc R . .
H37B H 0.9319 0.1966 0.4488 0.049 Uiso 1 1 calc R . .
H37C H 1.0346 0.2104 0.4011 0.049 Uiso 1 1 calc R . .
C38 C 0.3708(3) -0.0224(2) 0.4244(2) 0.0182(9) Uani 1 1 d . . .
C39 C 0.4373(4) -0.0856(3) 0.4904(2) 0.0236(10) Uani 1 1 d . . .
H39 H 0.4736 -0.0793 0.5306 0.028 Uiso 1 1 calc R . .
C40 C 0.4384(3) -0.1583(3) 0.4842(2) 0.0220(10) Uani 1 1 d . . .
H40 H 0.4769 -0.2126 0.5204 0.026 Uiso 1 1 calc R . .
C41 C 0.3418(3) 0.0696(2) 0.4017(2) 0.0188(9) Uani 1 1 d . . .
C42 C 0.2788(3) 0.1090(3) 0.4477(2) 0.0218(10) Uani 1 1 d . . .
C43 C 0.2556(3) 0.1944(3) 0.4270(2) 0.0228(10) Uani 1 1 d . . .
H43 H 0.2138 0.2210 0.4587 0.027 Uiso 1 1 calc R . .
C44 C 0.2915(3) 0.2421(3) 0.3614(2) 0.0230(10) Uani 1 1 d . . .
C45 C 0.3563(4) 0.2008(3) 0.3176(2) 0.0245(10) Uani 1 1 d . . .
H45 H 0.3838 0.2319 0.2735 0.029 Uiso 1 1 calc R . .
C46 C 0.3821(3) 0.1154(3) 0.3361(2) 0.0209(10) Uani 1 1 d . . .
C47 C 0.2353(4) 0.0612(3) 0.5185(3) 0.0320(12) Uani 1 1 d . . .
H47A H 0.2973 0.0265 0.5593 0.048 Uiso 1 1 calc R . .
H47B H 0.2006 0.0257 0.5062 0.048 Uiso 1 1 calc R . .
H47C H 0.1797 0.1004 0.5362 0.048 Uiso 1 1 calc R . .
C48 C 0.2590(4) 0.3351(3) 0.3382(3) 0.0356(12) Uani 1 1 d . . .
H48A H 0.2082 0.3529 0.3733 0.053 Uiso 1 1 calc R . .
H48B H 0.2216 0.3628 0.2855 0.053 Uiso 1 1 calc R . .
H48C H 0.3261 0.3501 0.3405 0.053 Uiso 1 1 calc R . .
C49 C 0.4514(4) 0.0751(3) 0.2857(3) 0.0294(11) Uani 1 1 d . . .
H49A H 0.4994 0.0187 0.3175 0.044 Uiso 1 1 calc R . .
H49B H 0.4978 0.1082 0.2587 0.044 Uiso 1 1 calc R . .
H49C H 0.4020 0.0722 0.2479 0.044 Uiso 1 1 calc R . .
C50 C 0.0549(4) -0.1130(3) 0.3231(2) 0.0203(10) Uani 1 1 d . . .
C51 C 0.0612(4) -0.1952(3) 0.3629(2) 0.0257(10) Uani 1 1 d . . .
H51 H 0.0018 -0.2174 0.3693 0.031 Uiso 1 1 calc R . .
C52 C 0.1711(4) -0.2375(3) 0.3910(2) 0.0252(10) Uani 1 1 d . . .
H52 H 0.2015 -0.2953 0.4213 0.030 Uiso 1 1 calc R . .
C53 C -0.0458(3) -0.0377(3) 0.2880(2) 0.0203(10) Uani 1 1 d . . .
C54 C -0.1091(4) -0.0263(3) 0.2217(2) 0.0245(10) Uani 1 1 d . . .
C55 C -0.2043(4) 0.0450(3) 0.1921(3) 0.0298(11) Uani 1 1 d . . .
H55 H -0.2476 0.0532 0.1473 0.036 Uiso 1 1 calc R . .
C56 C -0.2371(4) 0.1034(3) 0.2256(3) 0.0317(12) Uani 1 1 d . . .
C57 C -0.1741(4) 0.0896(3) 0.2924(2) 0.0267(11) Uani 1 1 d . . .
H57 H -0.1967 0.1287 0.3169 0.032 Uiso 1 1 calc R . .
C58 C -0.0785(3) 0.0195(3) 0.3242(2) 0.0223(10) Uani 1 1 d . . .
C59 C -0.0789(4) -0.0870(3) 0.1815(3) 0.0336(12) Uani 1 1 d . . .
H59A H -0.0047 -0.1278 0.2032 0.050 Uiso 1 1 calc R . .
H59B H -0.0783 -0.0569 0.1264 0.050 Uiso 1 1 calc R . .
H59C H -0.1341 -0.1157 0.1887 0.050 Uiso 1 1 calc R . .
C60 C -0.3353(4) 0.1827(3) 0.1903(3) 0.0423(14) Uani 1 1 d . . .
H60A H -0.3084 0.2278 0.1589 0.063 Uiso 1 1 calc R . .
H60B H -0.3746 0.1975 0.2313 0.063 Uiso 1 1 calc R . .
H60C H -0.3864 0.1743 0.1578 0.063 Uiso 1 1 calc R . .
C61 C -0.0147(4) 0.0069(3) 0.3979(2) 0.0258(10) Uani 1 1 d . . .
H61A H 0.0105 -0.0523 0.4312 0.039 Uiso 1 1 calc R . .
H61B H -0.0637 0.0393 0.4249 0.039 Uiso 1 1 calc R . .
H61C H 0.0502 0.0255 0.3854 0.039 Uiso 1 1 calc R . .
C62 C 0.3996(4) -0.0929(3) 0.1834(2) 0.0211(10) Uani 1 1 d . . .
C63 C 0.4817(4) -0.1690(3) 0.1950(2) 0.0275(11) Uani 1 1 d . . .
H63 H 0.5294 -0.1832 0.1589 0.033 Uiso 1 1 calc R . .
C64 C 0.4790(4) -0.2192(3) 0.2696(3) 0.0272(11) Uani 1 1 d . . .
H64 H 0.5259 -0.2754 0.2945 0.033 Uiso 1 1 calc R . .
C65 C 0.3592(4) -0.0165(3) 0.1124(2) 0.0224(10) Uani 1 1 d . . .
C66 C 0.4269(4) 0.0320(3) 0.0811(2) 0.0252(10) Uani 1 1 d . . .
C67 C 0.3840(4) 0.1030(3) 0.0132(2) 0.0270(11) Uani 1 1 d . . .
H67 H 0.4294 0.1364 -0.0084 0.032 Uiso 1 1 calc R . .
C68 C 0.2782(4) 0.1260(3) -0.0232(2) 0.0249(10) Uani 1 1 d . . .
C69 C 0.2130(4) 0.0767(3) 0.0091(2) 0.0258(11) Uani 1 1 d . . .
H69 H 0.1400 0.0920 -0.0151 0.031 Uiso 1 1 calc R . .
C70 C 0.2510(4) 0.0051(3) 0.0763(2) 0.0242(10) Uani 1 1 d . . .
C71 C 0.5429(4) 0.0115(3) 0.1172(3) 0.0310(11) Uani 1 1 d . . .
H71A H 0.5460 -0.0147 0.1733 0.046 Uiso 1 1 calc R . .
H71B H 0.5614 0.0627 0.1039 0.046 Uiso 1 1 calc R . .
H71C H 0.5968 -0.0270 0.0979 0.046 Uiso 1 1 calc R . .
C72 C 0.2348(4) 0.2020(3) -0.0961(2) 0.0339(12) Uani 1 1 d . . .
H72A H 0.2631 0.2455 -0.0943 0.051 Uiso 1 1 calc R . .
H72B H 0.1529 0.2225 -0.1010 0.051 Uiso 1 1 calc R . .
H72C H 0.2601 0.1875 -0.1406 0.051 Uiso 1 1 calc R . .
C73 C 0.1768(4) -0.0462(3) 0.1078(3) 0.0329(12) Uani 1 1 d . . .
H73A H 0.1418 -0.0332 0.1508 0.049 Uiso 1 1 calc R . .
H73B H 0.2214 -0.1055 0.1260 0.049 Uiso 1 1 calc R . .
H73C H 0.1187 -0.0336 0.0672 0.049 Uiso 1 1 calc R . .
C74 C 0.4201(4) -0.2962(3) 0.4358(2) 0.0286(11) Uani 1 1 d . . .
H74A H 0.4048 -0.3323 0.4122 0.043 Uiso 1 1 calc R . .
H74B H 0.3931 -0.3081 0.4868 0.043 Uiso 1 1 calc R . .
H74C H 0.5007 -0.3066 0.4410 0.043 Uiso 1 1 calc R . .
C75 C 0.5452(4) 0.3195(3) 0.9342(3) 0.0401(13) Uani 1 1 d . . .
H75A H 0.4629 0.3342 0.9322 0.048 Uiso 1 1 calc R . .
H75B H 0.5639 0.3448 0.8813 0.048 Uiso 1 1 calc R . .
C76 C 0.9621(4) 0.1594(3) 0.0893(3) 0.0361(12) Uani 1 1 d . . .
H76A H 0.9553 0.1192 0.1400 0.043 Uiso 1 1 calc R . .
H76B H 1.0425 0.1513 0.0849 0.043 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0232(3) 0.0166(3) 0.0208(3) -0.0069(2) -0.0039(2) 0.0000(2)
Cu2 0.0205(3) 0.0170(3) 0.0165(3) -0.0059(2) -0.0022(2) -0.0025(2)
N1 0.023(2) 0.0187(19) 0.020(2) -0.0065(16) -0.0010(16) -0.0036(16)
N2 0.021(2) 0.0175(19) 0.027(2) -0.0093(16) -0.0035(16) -0.0003(16)
N3 0.024(2) 0.022(2) 0.0164(19) -0.0065(16) -0.0036(16) -0.0048(16)
N4 0.025(2) 0.0181(19) 0.0172(19) -0.0040(15) -0.0034(16) -0.0044(16)
N5 0.022(2) 0.0169(18) 0.0167(19) -0.0030(15) -0.0053(15) -0.0010(16)
N6 0.023(2) 0.0159(19) 0.023(2) -0.0078(16) -0.0039(16) 0.0001(16)
N7 0.0177(19) 0.0168(18) 0.021(2) -0.0071(16) -0.0029(15) -0.0040(15)
N8 0.025(2) 0.0149(18) 0.0148(18) -0.0053(15) -0.0022(15) -0.0025(15)
N9 0.022(2) 0.0175(18) 0.0162(19) -0.0059(15) -0.0005(15) -0.0049(15)
N10 0.024(2) 0.0147(18) 0.0181(19) -0.0051(15) -0.0018(15) -0.0052(16)
N11 0.021(2) 0.0198(19) 0.0141(19) -0.0064(15) -0.0034(15) -0.0043(16)
N12 0.024(2) 0.0162(18) 0.020(2) -0.0046(16) -0.0020(16) -0.0032(16)
Cl1 0.0417(7) 0.0171(6) 0.0287(6) -0.0066(5) -0.0116(5) 0.0000(5)
Cl2 0.0244(6) 0.0177(5) 0.0290(6) -0.0052(5) -0.0052(5) -0.0015(5)
Cl3 0.0561(10) 0.0444(8) 0.0724(11) -0.0237(8) -0.0149(8) -0.0134(7)
Cl4 0.0450(8) 0.0417(7) 0.0335(7) -0.0108(6) -0.0120(6) -0.0144(6)
Cl5 0.0418(8) 0.0923(12) 0.0388(8) -0.0229(8) -0.0091(6) -0.0251(8)
Cl6 0.0380(9) 0.0391(8) 0.1143(14) -0.0248(9) 0.0180(9) -0.0123(7)
B1 0.026(3) 0.023(3) 0.023(3) -0.010(2) -0.001(2) -0.004(2)
B2 0.028(3) 0.020(3) 0.015(3) -0.008(2) -0.003(2) -0.005(2)
C1 0.021(2) 0.029(3) 0.020(2) -0.014(2) 0.0005(19) -0.008(2)
C2 0.027(3) 0.042(3) 0.026(3) -0.018(2) 0.004(2) -0.004(2)
C3 0.022(3) 0.029(3) 0.033(3) -0.017(2) -0.002(2) 0.002(2)
C4 0.023(3) 0.030(3) 0.018(2) -0.013(2) 0.0040(19) -0.006(2)
C5 0.027(3) 0.037(3) 0.018(2) -0.013(2) 0.006(2) -0.008(2)
C6 0.036(3) 0.037(3) 0.022(3) -0.012(2) 0.010(2) -0.019(2)
C7 0.030(3) 0.033(3) 0.016(2) -0.012(2) 0.005(2) -0.008(2)
C8 0.020(2) 0.035(3) 0.021(2) -0.016(2) -0.0023(19) -0.003(2)
C9 0.027(3) 0.029(3) 0.019(2) -0.015(2) 0.0021(19) -0.005(2)
C10 0.037(3) 0.058(4) 0.031(3) -0.010(3) 0.001(2) -0.023(3)
C11 0.045(3) 0.032(3) 0.025(3) -0.005(2) 0.003(2) -0.007(2)
C12 0.038(3) 0.035(3) 0.034(3) -0.010(2) -0.010(2) -0.011(2)
C13 0.021(2) 0.025(2) 0.013(2) -0.0034(19) 0.0037(18) -0.0067(19)
C14 0.020(2) 0.031(3) 0.017(2) -0.003(2) -0.0046(19) -0.006(2)
C15 0.024(3) 0.024(2) 0.020(2) -0.001(2) -0.0089(19) -0.003(2)
C16 0.016(2) 0.023(2) 0.018(2) -0.0053(19) -0.0055(18) -0.0061(19)
C17 0.024(3) 0.027(2) 0.019(2) -0.009(2) -0.0037(19) -0.009(2)
C18 0.019(2) 0.033(3) 0.026(3) -0.017(2) -0.0031(19) -0.003(2)
C19 0.038(3) 0.025(2) 0.024(3) -0.009(2) -0.010(2) -0.011(2)
C20 0.038(3) 0.030(3) 0.017(2) -0.003(2) -0.004(2) -0.019(2)
C21 0.020(2) 0.032(3) 0.022(2) -0.007(2) -0.0040(19) -0.014(2)
C22 0.028(3) 0.033(3) 0.030(3) -0.014(2) 0.005(2) -0.007(2)
C23 0.054(4) 0.028(3) 0.038(3) -0.012(2) -0.007(3) -0.013(3)
C24 0.034(3) 0.047(3) 0.026(3) -0.015(2) 0.008(2) -0.021(2)
C25 0.024(2) 0.022(2) 0.013(2) -0.0069(18) 0.0010(18) -0.0083(19)
C26 0.025(3) 0.025(2) 0.022(2) -0.010(2) 0.0037(19) -0.011(2)
C27 0.032(3) 0.016(2) 0.023(2) -0.0062(19) -0.001(2) -0.004(2)
C28 0.018(2) 0.021(2) 0.017(2) -0.0064(19) 0.0002(18) -0.0069(19)
C29 0.024(3) 0.027(2) 0.026(3) -0.009(2) 0.002(2) -0.014(2)
C30 0.024(3) 0.033(3) 0.024(3) -0.005(2) -0.007(2) -0.010(2)
C31 0.021(3) 0.025(3) 0.030(3) -0.004(2) 0.001(2) -0.005(2)
C32 0.025(3) 0.021(2) 0.024(3) -0.008(2) 0.003(2) -0.005(2)
C33 0.024(2) 0.020(2) 0.014(2) -0.0021(18) -0.0001(18) -0.0078(19)
C34 0.035(3) 0.033(3) 0.025(3) -0.013(2) -0.006(2) -0.011(2)
C35 0.027(3) 0.033(3) 0.051(3) -0.005(3) -0.004(2) 0.000(2)
C36 0.032(3) 0.023(2) 0.020(2) -0.011(2) -0.002(2) -0.001(2)
C37 0.029(3) 0.025(3) 0.038(3) -0.008(2) -0.004(2) -0.004(2)
C38 0.015(2) 0.023(2) 0.016(2) -0.0072(19) 0.0036(17) -0.0063(18)
C39 0.029(3) 0.029(3) 0.015(2) -0.0088(19) 0.0004(19) -0.012(2)
C40 0.022(2) 0.023(2) 0.013(2) -0.0029(19) -0.0048(18) -0.0009(19)
C41 0.014(2) 0.021(2) 0.021(2) -0.0088(19) -0.0035(18) -0.0031(18)
C42 0.016(2) 0.029(2) 0.021(2) -0.011(2) -0.0047(18) -0.0067(19)
C43 0.022(2) 0.028(2) 0.024(2) -0.018(2) 0.0007(19) -0.005(2)
C44 0.017(2) 0.024(2) 0.029(3) -0.011(2) -0.0078(19) -0.0055(19)
C45 0.027(3) 0.026(2) 0.018(2) -0.003(2) 0.0004(19) -0.012(2)
C46 0.021(2) 0.023(2) 0.017(2) -0.0057(19) -0.0045(18) -0.0049(19)
C47 0.035(3) 0.037(3) 0.034(3) -0.022(2) 0.011(2) -0.016(2)
C48 0.043(3) 0.025(3) 0.038(3) -0.014(2) 0.002(2) -0.008(2)
C49 0.031(3) 0.028(3) 0.029(3) -0.011(2) 0.008(2) -0.012(2)
C50 0.028(3) 0.024(2) 0.010(2) -0.0076(18) 0.0017(18) -0.009(2)
C51 0.027(3) 0.024(2) 0.029(3) -0.008(2) 0.002(2) -0.012(2)
C52 0.034(3) 0.021(2) 0.020(2) -0.007(2) 0.003(2) -0.009(2)
C53 0.020(2) 0.023(2) 0.017(2) -0.0053(19) -0.0006(18) -0.0074(19)
C54 0.026(3) 0.030(3) 0.018(2) -0.005(2) -0.0014(19) -0.015(2)
C55 0.025(3) 0.042(3) 0.020(2) -0.003(2) -0.008(2) -0.017(2)
C56 0.020(3) 0.036(3) 0.030(3) -0.001(2) 0.001(2) -0.011(2)
C57 0.027(3) 0.025(2) 0.024(3) -0.006(2) 0.008(2) -0.007(2)
C58 0.021(2) 0.027(2) 0.019(2) -0.0063(19) 0.0010(18) -0.010(2)
C59 0.041(3) 0.043(3) 0.026(3) -0.016(2) -0.002(2) -0.022(3)
C60 0.029(3) 0.036(3) 0.042(3) 0.003(2) -0.002(2) -0.004(2)
C61 0.030(3) 0.026(2) 0.021(2) -0.008(2) 0.001(2) -0.010(2)
C62 0.024(2) 0.025(2) 0.017(2) -0.0116(19) -0.0017(19) -0.008(2)
C63 0.031(3) 0.029(3) 0.024(3) -0.015(2) 0.004(2) -0.005(2)
C64 0.027(3) 0.025(2) 0.028(3) -0.016(2) 0.002(2) 0.000(2)
C65 0.024(3) 0.027(2) 0.018(2) -0.012(2) 0.0042(19) -0.007(2)
C66 0.026(3) 0.032(3) 0.021(2) -0.017(2) 0.004(2) -0.006(2)
C67 0.035(3) 0.034(3) 0.021(2) -0.014(2) 0.011(2) -0.019(2)
C68 0.031(3) 0.027(2) 0.016(2) -0.011(2) -0.001(2) -0.004(2)
C69 0.028(3) 0.032(3) 0.017(2) -0.011(2) -0.001(2) -0.006(2)
C70 0.028(3) 0.029(3) 0.019(2) -0.012(2) 0.000(2) -0.010(2)
C71 0.034(3) 0.037(3) 0.027(3) -0.013(2) 0.003(2) -0.017(2)
C72 0.044(3) 0.036(3) 0.021(3) -0.007(2) 0.006(2) -0.017(2)
C73 0.033(3) 0.039(3) 0.024(3) -0.008(2) -0.004(2) -0.011(2)
C74 0.032(3) 0.024(2) 0.027(3) -0.009(2) -0.004(2) -0.005(2)
C75 0.043(3) 0.049(3) 0.029(3) -0.013(3) -0.006(2) -0.016(3)
C76 0.029(3) 0.041(3) 0.038(3) -0.013(2) -0.005(2) -0.013(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 1.945(3) . ?
Cu1 N5 1.965(3) . ?
Cu1 N3 2.125(3) . ?
Cu1 Cl1 2.1329(11) . ?
Cu2 N11 1.923(3) . ?
Cu2 N7 2.025(3) . ?
Cu2 N9 2.086(3) . ?
Cu2 Cl2 2.1409(11) . ?
N1 C1 1.336(5) . ?
N1 N2 1.375(4) . ?
N2 C3 1.340(5) . ?
N2 B1 1.552(6) . ?
N3 C13 1.337(5) . ?
N3 N4 1.379(4) . ?
N4 C15 1.348(5) . ?
N4 B1 1.557(6) . ?
N5 C25 1.341(5) . ?
N5 N6 1.367(4) . ?
N6 C27 1.339(5) . ?
N6 B1 1.570(6) . ?
N7 C38 1.335(5) . ?
N7 N8 1.369(4) . ?
N8 C40 1.352(5) . ?
N8 B2 1.560(6) . ?
N9 C50 1.351(5) . ?
N9 N10 1.378(4) . ?
N10 C52 1.347(5) . ?
N10 B2 1.563(6) . ?
N11 C62 1.339(5) . ?
N11 N12 1.380(4) . ?
N12 C64 1.331(5) . ?
N12 B2 1.557(6) . ?
Cl3 C75 1.759(5) . ?
Cl4 C75 1.766(5) . ?
Cl5 C76 1.774(5) . ?
Cl6 C76 1.759(5) . ?
B1 C37 1.596(6) . ?
B2 C74 1.594(6) . ?
C1 C2 1.390(6) . ?
C1 C4 1.484(6) . ?
C2 C3 1.381(6) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C5 1.390(6) . ?
C4 C9 1.418(6) . ?
C5 C6 1.399(6) . ?
C5 C10 1.510(6) . ?
C6 C7 1.390(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.378(6) . ?
C7 C11 1.519(6) . ?
C8 C9 1.388(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.506(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.406(5) . ?
C13 C16 1.488(6) . ?
C14 C15 1.364(6) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.398(6) . ?
C16 C21 1.411(6) . ?
C17 C18 1.392(6) . ?
C17 C22 1.521(6) . ?
C18 C19 1.390(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.396(6) . ?
C19 C23 1.517(6) . ?
C20 C21 1.387(6) . ?
C20 H20 0.9500 . ?
C21 C24 1.513(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.395(6) . ?
C25 C28 1.492(5) . ?
C26 C27 1.381(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.398(5) . ?
C28 C29 1.402(5) . ?
C29 C30 1.399(6) . ?
C29 C34 1.515(6) . ?
C30 C31 1.387(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.387(6) . ?
C31 C35 1.522(6) . ?
C32 C33 1.399(5) . ?
C32 H32 0.9500 . ?
C33 C36 1.511(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.402(5) . ?
C38 C41 1.496(5) . ?
C39 C40 1.368(6) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.397(6) . ?
C41 C46 1.405(6) . ?
C42 C43 1.395(6) . ?
C42 C47 1.506(6) . ?
C43 C44 1.389(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.395(6) . ?
C44 C48 1.507(6) . ?
C45 C46 1.396(6) . ?
C45 H45 0.9500 . ?
C46 C49 1.505(6) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.390(6) . ?
C50 C53 1.491(5) . ?
C51 C52 1.367(6) . ?
C51 H51 0.9500 . ?
C52 H52 0.9500 . ?
C53 C58 1.396(6) . ?
C53 C54 1.404(5) . ?
C54 C55 1.404(6) . ?
C54 C59 1.503(6) . ?
C55 C56 1.376(6) . ?
C55 H55 0.9500 . ?
C56 C57 1.395(6) . ?
C56 C60 1.512(6) . ?
C57 C58 1.399(6) . ?
C57 H57 0.9500 . ?
C58 C61 1.518(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.391(6) . ?
C62 C65 1.487(6) . ?
C63 C64 1.374(6) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C65 C66 1.397(6) . ?
C65 C70 1.413(6) . ?
C66 C67 1.408(6) . ?
C66 C71 1.508(6) . ?
C67 C68 1.383(6) . ?
C67 H67 0.9500 . ?
C68 C69 1.386(6) . ?
C68 C72 1.507(6) . ?
C69 C70 1.400(6) . ?
C69 H69 0.9500 . ?
C70 C73 1.501(6) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N5 91.92(14) . . ?
N1 Cu1 N3 91.91(14) . . ?
N5 Cu1 N3 90.87(13) . . ?
N1 Cu1 Cl1 128.06(11) . . ?
N5 Cu1 Cl1 128.10(10) . . ?
N3 Cu1 Cl1 115.47(10) . . ?
N11 Cu2 N7 91.83(13) . . ?
N11 Cu2 N9 90.48(14) . . ?
N7 Cu2 N9 93.82(13) . . ?
N11 Cu2 Cl2 143.40(10) . . ?
N7 Cu2 Cl2 111.39(10) . . ?
N9 Cu2 Cl2 114.63(10) . . ?
C1 N1 N2 108.0(3) . . ?
C1 N1 Cu1 134.8(3) . . ?
N2 N1 Cu1 116.6(3) . . ?
C3 N2 N1 108.5(3) . . ?
C3 N2 B1 131.2(4) . . ?
N1 N2 B1 120.3(3) . . ?
C13 N3 N4 106.9(3) . . ?
C13 N3 Cu1 140.3(3) . . ?
N4 N3 Cu1 112.6(2) . . ?
C15 N4 N3 108.9(3) . . ?
C15 N4 B1 130.3(4) . . ?
N3 N4 B1 120.7(3) . . ?
C25 N5 N6 107.8(3) . . ?
C25 N5 Cu1 136.0(3) . . ?
N6 N5 Cu1 116.1(3) . . ?
C27 N6 N5 108.9(3) . . ?
C27 N6 B1 130.6(3) . . ?
N5 N6 B1 120.5(3) . . ?
C38 N7 N8 107.3(3) . . ?
C38 N7 Cu2 139.4(3) . . ?
N8 N7 Cu2 113.3(2) . . ?
C40 N8 N7 108.6(3) . . ?
C40 N8 B2 129.3(3) . . ?
N7 N8 B2 122.0(3) . . ?
C50 N9 N10 106.4(3) . . ?
C50 N9 Cu2 140.8(3) . . ?
N10 N9 Cu2 112.5(2) . . ?
C52 N10 N9 108.8(3) . . ?
C52 N10 B2 129.9(3) . . ?
N9 N10 B2 121.2(3) . . ?
C62 N11 N12 107.5(3) . . ?
C62 N11 Cu2 134.7(3) . . ?
N12 N11 Cu2 117.8(3) . . ?
C64 N12 N11 108.4(3) . . ?
C64 N12 B2 132.9(4) . . ?
N11 N12 B2 118.8(3) . . ?
N2 B1 N4 106.6(4) . . ?
N2 B1 N6 107.2(3) . . ?
N4 B1 N6 108.1(3) . . ?
N2 B1 C37 111.4(4) . . ?
N4 B1 C37 112.4(4) . . ?
N6 B1 C37 110.9(4) . . ?
N12 B2 N8 106.1(3) . . ?
N12 B2 N10 106.7(3) . . ?
N8 B2 N10 109.5(3) . . ?
N12 B2 C74 112.1(4) . . ?
N8 B2 C74 111.8(3) . . ?
N10 B2 C74 110.5(4) . . ?
N1 C1 C2 108.8(4) . . ?
N1 C1 C4 120.8(4) . . ?
C2 C1 C4 130.2(4) . . ?
C3 C2 C1 106.0(4) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
N2 C3 C2 108.6(4) . . ?
N2 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
C5 C4 C9 120.3(4) . . ?
C5 C4 C1 120.9(4) . . ?
C9 C4 C1 118.8(4) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 C10 121.9(4) . . ?
C6 C5 C10 119.0(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C8 C7 C6 118.2(4) . . ?
C8 C7 C11 121.5(4) . . ?
C6 C7 C11 120.4(4) . . ?
C7 C8 C9 122.7(4) . . ?
C7 C8 H8 118.6 . . ?
C9 C8 H8 118.6 . . ?
C8 C9 C4 118.1(4) . . ?
C8 C9 C12 119.9(4) . . ?
C4 C9 C12 122.0(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N3 C13 C14 109.7(4) . . ?
N3 C13 C16 121.2(4) . . ?
C14 C13 C16 129.1(4) . . ?
C15 C14 C13 105.4(4) . . ?
C15 C14 H14 127.3 . . ?
C13 C14 H14 127.3 . . ?
N4 C15 C14 109.2(4) . . ?
N4 C15 H15 125.4 . . ?
C14 C15 H15 125.4 . . ?
C17 C16 C21 120.1(4) . . ?
C17 C16 C13 120.6(4) . . ?
C21 C16 C13 119.3(4) . . ?
C18 C17 C16 119.1(4) . . ?
C18 C17 C22 120.2(4) . . ?
C16 C17 C22 120.7(4) . . ?
C19 C18 C17 122.3(4) . . ?
C19 C18 H18 118.8 . . ?
C17 C18 H18 118.8 . . ?
C18 C19 C20 117.3(4) . . ?
C18 C19 C23 121.2(4) . . ?
C20 C19 C23 121.4(4) . . ?
C21 C20 C19 122.7(4) . . ?
C21 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C20 C21 C16 118.5(4) . . ?
C20 C21 C24 119.4(4) . . ?
C16 C21 C24 122.1(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N5 C25 C26 108.9(4) . . ?
N5 C25 C28 121.1(4) . . ?
C26 C25 C28 129.6(4) . . ?
C27 C26 C25 105.6(4) . . ?
C27 C26 H26 127.2 . . ?
C25 C26 H26 127.2 . . ?
N6 C27 C26 108.8(4) . . ?
N6 C27 H27 125.6 . . ?
C26 C27 H27 125.6 . . ?
C33 C28 C29 120.9(4) . . ?
C33 C28 C25 118.6(4) . . ?
C29 C28 C25 120.5(4) . . ?
C30 C29 C28 118.3(4) . . ?
C30 C29 C34 119.6(4) . . ?
C28 C29 C34 122.1(4) . . ?
C31 C30 C29 121.9(4) . . ?
C31 C30 H30 119.0 . . ?
C29 C30 H30 119.0 . . ?
C30 C31 C32 118.6(4) . . ?
C30 C31 C35 121.0(4) . . ?
C32 C31 C35 120.4(4) . . ?
C31 C32 C33 121.5(4) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C28 C33 C32 118.7(4) . . ?
C28 C33 C36 122.5(4) . . ?
C32 C33 C36 118.8(4) . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
B1 C37 H37A 109.5 . . ?
B1 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
B1 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N7 C38 C39 109.9(4) . . ?
N7 C38 C41 122.6(4) . . ?
C39 C38 C41 127.6(4) . . ?
C40 C39 C38 104.9(4) . . ?
C40 C39 H39 127.5 . . ?
C38 C39 H39 127.5 . . ?
N8 C40 C39 109.3(4) . . ?
N8 C40 H40 125.3 . . ?
C39 C40 H40 125.3 . . ?
C42 C41 C46 120.3(4) . . ?
C42 C41 C38 119.8(4) . . ?
C46 C41 C38 119.8(4) . . ?
C43 C42 C41 119.0(4) . . ?
C43 C42 C47 119.7(4) . . ?
C41 C42 C47 121.3(4) . . ?
C44 C43 C42 122.3(4) . . ?
C44 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C43 C44 C45 117.4(4) . . ?
C43 C44 C48 120.8(4) . . ?
C45 C44 C48 121.7(4) . . ?
C44 C45 C46 122.3(4) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C45 C46 C41 118.6(4) . . ?
C45 C46 C49 119.5(4) . . ?
C41 C46 C49 122.0(4) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N9 C50 C51 109.9(4) . . ?
N9 C50 C53 120.8(4) . . ?
C51 C50 C53 129.1(4) . . ?
C52 C51 C50 105.5(4) . . ?
C52 C51 H51 127.2 . . ?
C50 C51 H51 127.2 . . ?
N10 C52 C51 109.3(4) . . ?
N10 C52 H52 125.3 . . ?
C51 C52 H52 125.3 . . ?
C58 C53 C54 120.7(4) . . ?
C58 C53 C50 118.5(4) . . ?
C54 C53 C50 120.8(4) . . ?
C55 C54 C53 118.3(4) . . ?
C55 C54 C59 119.0(4) . . ?
C53 C54 C59 122.7(4) . . ?
C56 C55 C54 122.3(4) . . ?
C56 C55 H55 118.8 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 118.2(4) . . ?
C55 C56 C60 121.9(4) . . ?
C57 C56 C60 119.8(5) . . ?
C56 C57 C58 121.7(4) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C53 C58 C57 118.8(4) . . ?
C53 C58 C61 121.9(4) . . ?
C57 C58 C61 119.3(4) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C56 C60 H60A 109.5 . . ?
C56 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C56 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N11 C62 C63 109.2(4) . . ?
N11 C62 C65 120.8(4) . . ?
C63 C62 C65 129.9(4) . . ?
C64 C63 C62 105.5(4) . . ?
C64 C63 H63 127.3 . . ?
C62 C63 H63 127.3 . . ?
N12 C64 C63 109.5(4) . . ?
N12 C64 H64 125.2 . . ?
C63 C64 H64 125.2 . . ?
C66 C65 C70 120.6(4) . . ?
C66 C65 C62 121.1(4) . . ?
C70 C65 C62 118.3(4) . . ?
C65 C66 C67 118.2(4) . . ?
C65 C66 C71 122.7(4) . . ?
C67 C66 C71 119.1(4) . . ?
C68 C67 C66 122.5(4) . . ?
C68 C67 H67 118.7 . . ?
C66 C67 H67 118.7 . . ?
C67 C68 C69 118.0(4) . . ?
C67 C68 C72 121.4(4) . . ?
C69 C68 C72 120.6(4) . . ?
C68 C69 C70 122.2(4) . . ?
C68 C69 H69 118.9 . . ?
C70 C69 H69 118.9 . . ?
C69 C70 C65 118.4(4) . . ?
C69 C70 C73 119.6(4) . . ?
C65 C70 C73 122.0(4) . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
B2 C74 H74A 109.5 . . ?
B2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
B2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
Cl3 C75 Cl4 111.6(3) . . ?
Cl3 C75 H75A 109.3 . . ?
Cl4 C75 H75A 109.3 . . ?
Cl3 C75 H75B 109.3 . . ?
Cl4 C75 H75B 109.3 . . ?
H75A C75 H75B 108.0 . . ?
Cl6 C76 Cl5 112.0(3) . . ?
Cl6 C76 H76A 109.2 . . ?
Cl5 C76 H76A 109.2 . . ?
Cl6 C76 H76B 109.2 . . ?
Cl5 C76 H76B 109.2 . . ?
H76A C76 H76B 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.099