data_5
_audit_creation_date                               2015-12-16
_audit_creation_method                            'by CrystalStructure 4.1'

_publ_section_references
;
    ENTER OTHER REFERENCES

    Rigaku (2014). CrystalStructure. Version 4.1. 
    Rigaku Corporation, Tokyo, Japan.

    L. Palatinus, G. Chapuis (2007)
    J. Appl. Cryst. 40, 786-790
    SuperFlip

    Sheldrick, G.M. (2008), Acta Cryst. A64, 112-122.

    Rigaku (1998). REQAB. 
    Rigaku Corporation, Tokyo, Japan.

;


_chemical_formula_sum                             'C55.5 H79 B Cl2 Cu F4 N5'
_chemical_formula_moiety                          'C55.5 H79 B Cl2 Cu F4 N5'
_chemical_formula_weight                           1037.52
_chemical_melting_point                            ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system                        triclinic
_space_group_name_H-M_alt                         'P -1'
_space_group_name_Hall                            '-P 1'
_space_group_IT_number                             2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1   '+X,+Y,+Z'
2   '-X,-Y,-Z'
#------------------------------------------------------------------------------
_cell_length_a                                     12.7795(14)
_cell_length_b                                     14.5381(15)
_cell_length_c                                     16.8715(19)
_cell_angle_alpha                                  88.893(6)
_cell_angle_beta                                   76.742(5)
_cell_angle_gamma                                  67.949(5)
_cell_volume                                       2820.1(5)
_cell_formula_units_Z                              2
_cell_measurement_reflns_used                      8585
_cell_measurement_theta_min                        3.01
_cell_measurement_theta_max                        25.34
_cell_measurement_temperature                      93
#------------------------------------------------------------------------------
_exptl_crystal_description                         prism
_exptl_crystal_colour                              colorless
_exptl_crystal_size_max                            0.100
_exptl_crystal_size_mid                            0.100
_exptl_crystal_size_min                            0.100
_exptl_crystal_density_diffrn                      1.222
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                     'not measured'
_exptl_crystal_F_000                               1102.00
_exptl_absorpt_coefficient_mu                      0.534
_exptl_absorpt_correction_type                     multi-scan
_exptl_absorpt_process_details                    'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min                    0.665
_exptl_absorpt_correction_T_max                    0.948

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature                        93
_diffrn_radiation_type                            'Mo K\a'
_diffrn_radiation_wavelength                       0.71075
_diffrn_measurement_device_type                   'Rigaku Mercury70'
_diffrn_measurement_method                         ω
_diffrn_detector_area_resol_mean                   7.353
_diffrn_reflns_number                              18669
_diffrn_reflns_av_R_equivalents                    0.0490
_diffrn_reflns_theta_max                           25.339
_diffrn_reflns_theta_min                           3.008
_diffrn_reflns_theta_full                          25.242
_diffrn_measured_fraction_theta_max                0.971
_diffrn_measured_fraction_theta_full               0.974
_diffrn_reflns_Laue_measured_fraction_max          0.971
_diffrn_reflns_Laue_measured_fraction_full         0.974
_diffrn_reflns_point_group_measured_fraction_max   0.971
_diffrn_reflns_point_group_measured_fraction_full  0.974
_diffrn_reflns_limit_h_min                        -13
_diffrn_reflns_limit_h_max                         15
_diffrn_reflns_limit_k_min                        -13
_diffrn_reflns_limit_k_max                         17
_diffrn_reflns_limit_l_min                        -19
_diffrn_reflns_limit_l_max                         20
_diffrn_standards_number                           0
_diffrn_standards_interval_count                   .
_diffrn_standards_decay_%                          ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total                               10028
_reflns_number_gt                                  6159
_reflns_threshold_expression                       F²>2.0σ(F²)
_refine_ls_structure_factor_coef                   Fsqd
_refine_ls_R_factor_all                            0.1323
_refine_ls_R_factor_gt                             0.0757
_refine_ls_wR_factor_ref                           0.2153
_refine_ls_wR_factor_gt                            0.1864
_refine_ls_number_restraints                       0
_refine_ls_hydrogen_treatment                      constr
_refine_ls_number_reflns                           10028
_refine_ls_number_parameters                       641
_refine_ls_goodness_of_fit_ref                     1.044
_refine_ls_weighting_scheme                        calc
_refine_ls_weighting_details
           'w = 1/[σ²(Fo²)+(0.1066P)²+1.3227P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens                     geom
_atom_sites_solution_primary                       direct
_atom_sites_solution_secondary                     difmap
_refine_ls_shift/su_max                            0.000
_refine_diff_density_max                           0.76
_refine_diff_density_min                          -0.86
_refine_ls_extinction_method                       none
_refine_ls_extinction_coef                         ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'H' 'H'  0.0000 0.0000 
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
  'F' 'F'  0.0171 0.0103 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'N' 'N'  0.0061 0.0033 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'B' 'B'  0.0013 0.0007 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Cu' 'Cu'  0.3201 1.2651 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
  'Cl' 'Cl'  0.1484 0.1585 
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu1 Cu 0.72226(5) 0.17543(4) 0.72516(3) 0.0239(2) Uani 1 1 d . . . . .
Cl1 Cl 0.9364(3) 0.4117(2) 0.23592(18) 0.1236(9) Uani 1 1 d . . . . .
Cl2 Cl 0.8447(5) 0.5095(3) 0.1054(2) 0.212(2) Uani 1 1 d . . . . .
F1 F 0.3509(3) 0.8320(2) 0.72565(18) 0.0484(8) Uani 1 1 d . . . . .
F2 F 0.2679(3) 0.8055(3) 0.85269(17) 0.0686(11) Uani 1 1 d . . . . .
F3 F 0.3312(3) 0.6860(2) 0.7510(2) 0.0626(10) Uani 1 1 d . . . . .
F4 F 0.4611(3) 0.7223(3) 0.8022(2) 0.0617(10) Uani 1 1 d . . . . .
N2 N 0.6035(3) 0.3818(3) 0.7928(2) 0.0247(9) Uani 1 1 d . . . . .
N5 N 0.5576(3) 0.3676(3) 0.6805(2) 0.0257(9) Uani 1 1 d . . . . .
N32 N 0.8312(3) -0.0418(3) 0.6830(2) 0.0214(9) Uani 1 1 d . . . . .
N33 N 0.9244(3) -0.1255(3) 0.6815(2) 0.0266(9) Uani 1 1 d . . . . .
N34 N 0.9868(3) -0.0954(3) 0.7197(2) 0.0250(9) Uani 1 1 d . . . . .
C1 C 0.6237(4) 0.3124(3) 0.7312(3) 0.0230(11) Uani 1 1 d . . . . .
C3 C 0.5295(4) 0.4751(3) 0.7804(3) 0.0315(12) Uani 1 1 d . . . . .
H3 H 0.5040 0.5342 0.8148 0.038 Uiso 1 1 calc R U . . .
C4 C 0.5004(4) 0.4661(3) 0.7098(3) 0.0326(12) Uani 1 1 d . . . . .
H4 H 0.4501 0.5177 0.6849 0.039 Uiso 1 1 calc R U . . .
C6 C 0.6554(4) 0.3626(3) 0.8622(3) 0.0260(11) Uani 1 1 d . . . . .
C7 C 0.7563(5) 0.3802(4) 0.8564(3) 0.0334(13) Uani 1 1 d . . . . .
C8 C 0.7992(5) 0.3705(4) 0.9270(3) 0.0428(14) Uani 1 1 d . . . . .
H8 H 0.8671 0.3832 0.9264 0.051 Uiso 1 1 calc R U . . .
C9 C 0.7421(5) 0.3425(4) 0.9975(3) 0.0432(15) Uani 1 1 d . . . . .
H9 H 0.7713 0.3369 1.0451 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6444(5) 0.3226(4) 1.0004(3) 0.0367(13) Uani 1 1 d . . . . .
H10 H 0.6084 0.3017 1.0491 0.044 Uiso 1 1 calc R U . . .
C11 C 0.5978(4) 0.3328(3) 0.9320(3) 0.0300(12) Uani 1 1 d . . . . .
C12 C 0.8202(5) 0.4083(4) 0.7785(3) 0.0443(14) Uani 1 1 d . . . . .
H12 H 0.7753 0.4117 0.7365 0.053 Uiso 1 1 calc R U . . .
C13 C 0.9391(6) 0.3302(7) 0.7467(4) 0.106(3) Uani 1 1 d . . . . .
H13A H 0.9333 0.2655 0.7410 0.127 Uiso 1 1 calc R U . . .
H13B H 0.9746 0.3469 0.6934 0.127 Uiso 1 1 calc R U . . .
H13C H 0.9875 0.3272 0.7850 0.127 Uiso 1 1 calc R U . . .
C14 C 0.8232(11) 0.5081(7) 0.7886(5) 0.154(5) Uani 1 1 d . . . . .
H14A H 0.7439 0.5569 0.8094 0.185 Uiso 1 1 calc R U . . .
H14B H 0.8703 0.5069 0.8272 0.185 Uiso 1 1 calc R U . . .
H14C H 0.8574 0.5266 0.7357 0.185 Uiso 1 1 calc R U . . .
C15 C 0.4912(5) 0.3099(4) 0.9364(3) 0.0382(13) Uani 1 1 d . . . . .
H15 H 0.4609 0.3353 0.8873 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5205(6) 0.1989(4) 0.9342(4) 0.0610(18) Uani 1 1 d . . . . .
H16A H 0.4498 0.1860 0.9372 0.073 Uiso 1 1 calc R U . . .
H16B H 0.5776 0.1670 0.8832 0.073 Uiso 1 1 calc R U . . .
H16C H 0.5531 0.1719 0.9807 0.073 Uiso 1 1 calc R U . . .
C17 C 0.3947(5) 0.3621(5) 1.0125(3) 0.0579(17) Uani 1 1 d . . . . .
H17A H 0.3270 0.3455 1.0132 0.069 Uiso 1 1 calc R U . . .
H17B H 0.4231 0.3399 1.0616 0.069 Uiso 1 1 calc R U . . .
H17C H 0.3725 0.4343 1.0113 0.069 Uiso 1 1 calc R U . . .
C18 C 0.5452(4) 0.3312(3) 0.6053(3) 0.0268(11) Uani 1 1 d . . . . .
C19 C 0.4629(4) 0.2900(3) 0.6086(3) 0.0309(12) Uani 1 1 d . . . . .
C20 C 0.4479(5) 0.2619(4) 0.5346(3) 0.0381(13) Uani 1 1 d . . . . .
H20 H 0.3922 0.2333 0.5346 0.046 Uiso 1 1 calc R U . . .
C21 C 0.5129(5) 0.2755(4) 0.4617(3) 0.0427(14) Uani 1 1 d . . . . .
H21 H 0.5022 0.2555 0.4118 0.051 Uiso 1 1 calc R U . . .
C22 C 0.5935(5) 0.3177(4) 0.4601(3) 0.0348(13) Uani 1 1 d . . . . .
H22 H 0.6371 0.3269 0.4090 0.042 Uiso 1 1 calc R U . . .
C23 C 0.6120(4) 0.3470(3) 0.5317(3) 0.0281(12) Uani 1 1 d . . . . .
C24 C 0.3885(4) 0.2767(4) 0.6896(3) 0.0359(13) Uani 1 1 d . . . . .
H24 H 0.3919 0.3208 0.7330 0.043 Uiso 1 1 calc R U . . .
C25 C 0.4366(6) 0.1705(4) 0.7125(4) 0.0599(18) Uani 1 1 d . . . . .
H25A H 0.3880 0.1634 0.7645 0.072 Uiso 1 1 calc R U . . .
H25B H 0.4368 0.1256 0.6698 0.072 Uiso 1 1 calc R U . . .
H25C H 0.5163 0.1535 0.7181 0.072 Uiso 1 1 calc R U . . .
C26 C 0.2597(5) 0.3065(5) 0.6877(4) 0.0614(18) Uani 1 1 d . . . . .
H26A H 0.2287 0.3753 0.6728 0.074 Uiso 1 1 calc R U . . .
H26B H 0.2539 0.2622 0.6473 0.074 Uiso 1 1 calc R U . . .
H26C H 0.2149 0.3007 0.7417 0.074 Uiso 1 1 calc R U . . .
C27 C 0.7019(4) 0.3926(4) 0.5293(3) 0.0353(13) Uani 1 1 d . . . . .
H27 H 0.6775 0.4358 0.5809 0.042 Uiso 1 1 calc R U . . .
C28 C 0.8186(5) 0.3117(5) 0.5280(4) 0.0588(17) Uani 1 1 d . . . . .
H28A H 0.8106 0.2708 0.5742 0.071 Uiso 1 1 calc R U . . .
H28B H 0.8466 0.2698 0.4768 0.071 Uiso 1 1 calc R U . . .
H28C H 0.8742 0.3418 0.5322 0.071 Uiso 1 1 calc R U . . .
C29 C 0.7109(6) 0.4573(5) 0.4587(4) 0.0560(17) Uani 1 1 d . . . . .
H29A H 0.6342 0.5092 0.4608 0.067 Uiso 1 1 calc R U . . .
H29B H 0.7659 0.4882 0.4626 0.067 Uiso 1 1 calc R U . . .
H29C H 0.7383 0.4163 0.4071 0.067 Uiso 1 1 calc R U . . .
C31 C 0.8316(4) 0.0417(3) 0.7195(3) 0.0237(11) Uani 1 1 d . . . . .
H31 H 0.7867 0.0301 0.7730 0.028 Uiso 1 1 calc R U . . .
C35 C 0.9352(4) 0.0031(3) 0.7455(2) 0.0211(10) Uani 1 1 d . . . . .
H35 H 0.9791 0.0215 0.6949 0.025 Uiso 1 1 calc R U . . .
C36 C 0.7406(4) -0.0529(3) 0.6518(3) 0.0251(11) Uani 1 1 d . . . . .
C37 C 0.6572(4) -0.0800(3) 0.7060(3) 0.0285(12) Uani 1 1 d . . . . .
C38 C 0.5712(4) -0.0924(4) 0.6746(3) 0.0355(13) Uani 1 1 d . . . . .
H38 H 0.5143 -0.1121 0.7089 0.043 Uiso 1 1 calc R U . . .
C39 C 0.5681(5) -0.0764(4) 0.5936(3) 0.0409(14) Uani 1 1 d . . . . .
H39 H 0.5072 -0.0823 0.5735 0.049 Uiso 1 1 calc R U . . .
C40 C 0.6521(5) -0.0521(4) 0.5429(3) 0.0404(14) Uani 1 1 d . . . . .
H40 H 0.6490 -0.0431 0.4874 0.049 Uiso 1 1 calc R U . . .
C41 C 0.7427(4) -0.0400(4) 0.5690(3) 0.0320(12) Uani 1 1 d . . . . .
C42 C 0.6645(4) -0.1006(4) 0.7940(3) 0.0345(12) Uani 1 1 d . . . . .
H42 H 0.7143 -0.0679 0.8091 0.041 Uiso 1 1 calc R U . . .
C43 C 0.7217(5) -0.2127(4) 0.8022(3) 0.0504(16) Uani 1 1 d . . . . .
H43A H 0.7257 -0.2245 0.8591 0.060 Uiso 1 1 calc R U . . .
H43B H 0.6756 -0.2465 0.7860 0.060 Uiso 1 1 calc R U . . .
H43C H 0.8005 -0.2388 0.7668 0.060 Uiso 1 1 calc R U . . .
C44 C 0.5444(5) -0.0570(4) 0.8532(3) 0.0493(16) Uani 1 1 d . . . . .
H44A H 0.5521 -0.0715 0.9091 0.059 Uiso 1 1 calc R U . . .
H44B H 0.5108 0.0152 0.8497 0.059 Uiso 1 1 calc R U . . .
H44C H 0.4936 -0.0869 0.8387 0.059 Uiso 1 1 calc R U . . .
C45 C 0.8394(5) -0.0188(4) 0.5117(3) 0.0408(14) Uani 1 1 d . . . . .
H45 H 0.8910 -0.0096 0.5447 0.049 Uiso 1 1 calc R U . . .
C46 C 0.9125(5) -0.1060(4) 0.4484(4) 0.0601(18) Uani 1 1 d . . . . .
H46A H 0.9421 -0.1668 0.4762 0.072 Uiso 1 1 calc R U . . .
H46B H 0.8645 -0.1144 0.4137 0.072 Uiso 1 1 calc R U . . .
H46C H 0.9780 -0.0927 0.4146 0.072 Uiso 1 1 calc R U . . .
C47 C 0.7940(6) 0.0749(5) 0.4687(4) 0.074(2) Uani 1 1 d . . . . .
H47A H 0.8594 0.0858 0.4323 0.089 Uiso 1 1 calc R U . . .
H47B H 0.7421 0.0679 0.4366 0.089 Uiso 1 1 calc R U . . .
H47C H 0.7511 0.1317 0.5092 0.089 Uiso 1 1 calc R U . . .
C48 C 1.0973(4) -0.1714(4) 0.7305(3) 0.0358(13) Uani 1 1 d . . . . .
H48A H 1.1353 -0.1403 0.7594 0.043 Uiso 1 1 calc R U . . .
H48B H 1.0814 -0.2237 0.7624 0.043 Uiso 1 1 calc R U . . .
H48C H 1.1485 -0.2005 0.6769 0.043 Uiso 1 1 calc R U . . .
C49 C 0.9846(4) 0.0476(3) 0.7980(3) 0.0249(11) Uani 1 1 d . . . . .
C50 C 1.0994(4) 0.0383(4) 0.7785(3) 0.0320(12) Uani 1 1 d . . . . .
H50 H 1.1476 0.0092 0.7264 0.038 Uiso 1 1 calc R U . . .
C51 C 1.1451(4) 0.0708(4) 0.8341(3) 0.0348(13) Uani 1 1 d . . . . .
H51 H 1.2241 0.0643 0.8192 0.042 Uiso 1 1 calc R U . . .
C52 C 1.0772(4) 0.1133(4) 0.9120(3) 0.0299(12) Uani 1 1 d . . . . .
C53 C 0.9622(4) 0.1238(4) 0.9298(3) 0.0308(12) Uani 1 1 d . . . . .
H53 H 0.9138 0.1528 0.9819 0.037 Uiso 1 1 calc R U . . .
C54 C 0.9148(4) 0.0931(3) 0.8732(3) 0.0289(12) Uani 1 1 d . . . . .
H54 H 0.8347 0.1034 0.8866 0.035 Uiso 1 1 calc R U . . .
C55 C 1.1318(5) 0.1443(4) 0.9731(3) 0.0381(13) Uani 1 1 d . . . . .
C56 C 1.2418(5) 0.0576(5) 0.9817(3) 0.062(2) Uani 1 1 d . . . . .
H56A H 1.2219 0.0008 1.0008 0.075 Uiso 1 1 calc R U . . .
H56B H 1.2980 0.0385 0.9285 0.075 Uiso 1 1 calc R U . . .
H56C H 1.2760 0.0780 1.0211 0.075 Uiso 1 1 calc R U . . .
C57 C 1.1618(6) 0.2330(5) 0.9434(4) 0.068(2) Uani 1 1 d . . . . .
H57A H 1.2134 0.2157 0.8885 0.082 Uiso 1 1 calc R U . . .
H57B H 1.0903 0.2897 0.9419 0.082 Uiso 1 1 calc R U . . .
H57C H 1.2009 0.2507 0.9807 0.082 Uiso 1 1 calc R U . . .
C58 C 1.0514(5) 0.1724(5) 1.0586(3) 0.0518(16) Uani 1 1 d . . . . .
H58A H 1.0316 0.1157 1.0783 0.062 Uiso 1 1 calc R U . . .
H58B H 1.0909 0.1902 1.0957 0.062 Uiso 1 1 calc R U . . .
H58C H 0.9802 0.2293 1.0568 0.062 Uiso 1 1 calc R U . . .
C60 C 0.8267(7) 0.4445(6) 0.1894(5) 0.082(2) Uani 1 1 d . . . . .
H60A H 0.7540 0.4855 0.2290 0.099 Uiso 1 1 calc R U . . .
H60B H 0.8175 0.3836 0.1727 0.099 Uiso 1 1 calc R U . . .
C61 C 0.7380(10) 0.6134(7) 0.6306(6) 0.038(3) Uani 0.5 1 d . . P . .
C62 C 0.8276(15) 0.6670(11) 0.5780(10) 0.062(5) Uani 0.5 1 d . . P . .
C63 C 0.8912(14) 0.6320(13) 0.4779(7) 0.042(4) Uani 0.5 1 d . . P . .
C64 C 0.9361(19) 0.5560(17) 0.5578(12) 0.027(5) Uiso 0.25 1 d . . P . .
C65 C 1.0000 0.5000 0.5000 0.069(7) Uani 0.5 2 d S . P . .
C66 C 1.123(2) 0.369(2) 0.4772(14) 0.102(10) Uani 0.5 1 d . . P . .
B1 B 0.3539(5) 0.7618(4) 0.7836(4) 0.0346(15) Uani 1 1 d . . . . .


#==============================================================================
_computing_data_collection
                               'CrystalClear-SM Expert 2.0 rc13 (Rigaku, 2009)'
_computing_cell_refinement
                                              'CrystalClear-SM Expert 2.0 rc13'
_computing_data_reduction
                                              'CrystalClear-SM Expert 2.0 rc13'
_computing_structure_solution
                                          'Superflip (Palatinus, et al., 2007)'
_computing_structure_refinement
                                                 'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material
                                          'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics                     'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C1 1.905(4) . ?
Cu1 C31 1.910(5) . ?
Cl1 C60 1.672(8) . ?
Cl2 C60 1.708(8) . ?
F1 B1 1.396(7) . ?
F2 B1 1.373(6) . ?
F3 B1 1.391(7) . ?
F4 B1 1.381(7) . ?
N2 C1 1.373(5) . ?
N2 C3 1.376(6) . ?
N2 C6 1.448(6) . ?
N5 C1 1.372(6) . ?
N5 C4 1.379(6) . ?
N5 C18 1.449(5) . ?
N32 N33 1.341(5) . ?
N32 C31 1.374(5) . ?
N32 C36 1.438(5) . ?
N33 N34 1.324(5) . ?
N34 C35 1.364(5) . ?
N34 C48 1.479(6) . ?
C3 C4 1.350(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C6 C7 1.387(7) . ?
C6 C11 1.391(7) . ?
C7 C8 1.406(7) . ?
C7 C12 1.516(7) . ?
C8 C9 1.386(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.397(7) . ?
C10 H10 0.9500 . ?
C11 C15 1.505(7) . ?
C12 C14 1.479(9) . ?
C12 C13 1.497(9) . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.513(7) . ?
C15 C17 1.534(7) . ?
C15 H15 1.0000 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.384(7) . ?
C18 C23 1.404(7) . ?
C19 C20 1.397(7) . ?
C19 C24 1.529(7) . ?
C20 C21 1.373(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.377(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(6) . ?
C22 H22 0.9500 . ?
C23 C27 1.521(7) . ?
C24 C25 1.512(7) . ?
C24 C26 1.545(8) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.509(7) . ?
C27 C29 1.513(7) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C35 1.399(6) . ?
C31 H31 1.0000 . ?
C35 C49 1.478(6) . ?
C35 H35 1.0000 . ?
C36 C41 1.401(6) . ?
C36 C37 1.407(7) . ?
C37 C38 1.392(7) . ?
C37 C42 1.527(7) . ?
C38 C39 1.388(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(7) . ?
C40 H40 0.9500 . ?
C41 C45 1.512(7) . ?
C42 C44 1.531(7) . ?
C42 C43 1.535(7) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.510(8) . ?
C45 C46 1.526(7) . ?
C45 H45 1.0000 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
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 C50 1.383(6) . ?
C49 C54 1.384(6) . ?
C50 C51 1.386(6) . ?
C50 H50 0.9500 . ?
C51 C52 1.403(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(7) . ?
C52 C55 1.529(6) . ?
C53 C54 1.400(6) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C57 1.523(8) . ?
C55 C58 1.527(7) . ?
C55 C56 1.530(8) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.70(2) . ?
C62 C66 1.02(2) 2_766 ?
C62 C64 1.66(3) . ?
C62 C63 1.693(17) . ?
C63 C66 0.739(19) 2_766 ?
C63 C64 1.79(2) . ?
C63 C65 1.990(18) . ?
C64 C65 1.20(2) . ?
C64 C66 1.29(3) 2_766 ?
C65 C64 1.20(2) 2_766 ?
C65 C66 1.93(3) . ?
C65 C66 1.93(3) 2_766 ?
C65 C63 1.990(18) 2_766 ?
C66 C63 0.739(19) 2_766 ?
C66 C62 1.02(2) 2_766 ?
C66 C64 1.29(3) 2_766 ?

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
C1 Cu1 C31 175.1(2) . . ?
C1 N2 C3 112.3(4) . . ?
C1 N2 C6 125.3(4) . . ?
C3 N2 C6 122.4(4) . . ?
C1 N5 C4 111.8(4) . . ?
C1 N5 C18 126.4(4) . . ?
C4 N5 C18 121.8(4) . . ?
N33 N32 C31 115.5(4) . . ?
N33 N32 C36 115.7(3) . . ?
C31 N32 C36 128.6(4) . . ?
N34 N33 N32 102.6(3) . . ?
N33 N34 C35 113.0(4) . . ?
N33 N34 C48 117.1(4) . . ?
C35 N34 C48 129.9(4) . . ?
N5 C1 N2 102.6(4) . . ?
N5 C1 Cu1 132.3(3) . . ?
N2 C1 Cu1 125.1(3) . . ?
C4 C3 N2 106.4(4) . . ?
C4 C3 H3 126.8 . . ?
N2 C3 H3 126.8 . . ?
C3 C4 N5 107.0(4) . . ?
C3 C4 H4 126.5 . . ?
N5 C4 H4 126.5 . . ?
C7 C6 C11 124.2(4) . . ?
C7 C6 N2 117.7(4) . . ?
C11 C6 N2 118.0(4) . . ?
C6 C7 C8 116.9(5) . . ?
C6 C7 C12 123.2(5) . . ?
C8 C7 C12 119.9(5) . . ?
C9 C8 C7 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 121.7(5) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C6 C11 C10 117.0(5) . . ?
C6 C11 C15 123.6(4) . . ?
C10 C11 C15 119.4(5) . . ?
C14 C12 C13 112.1(7) . . ?
C14 C12 C7 112.0(5) . . ?
C13 C12 C7 111.6(5) . . ?
C14 C12 H12 106.9 . . ?
C13 C12 H12 106.9 . . ?
C7 C12 H12 106.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 111.1(5) . . ?
C11 C15 C17 111.9(4) . . ?
C16 C15 C17 110.2(5) . . ?
C11 C15 H15 107.9 . . ?
C16 C15 H15 107.9 . . ?
C17 C15 H15 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C23 123.2(4) . . ?
C19 C18 N5 119.1(4) . . ?
C23 C18 N5 117.5(4) . . ?
C18 C19 C20 117.5(5) . . ?
C18 C19 C24 122.0(4) . . ?
C20 C19 C24 120.4(5) . . ?
C21 C20 C19 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.8(5) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C21 C22 C23 121.1(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C22 C23 C18 116.8(5) . . ?
C22 C23 C27 120.7(4) . . ?
C18 C23 C27 122.4(4) . . ?
C25 C24 C19 110.6(4) . . ?
C25 C24 C26 109.6(5) . . ?
C19 C24 C26 112.5(4) . . ?
C25 C24 H24 108.0 . . ?
C19 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C29 110.9(5) . . ?
C28 C27 C23 109.8(4) . . ?
C29 C27 C23 113.2(4) . . ?
C28 C27 H27 107.5 . . ?
C29 C27 H27 107.5 . . ?
C23 C27 H27 107.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N32 C31 C35 101.7(4) . . ?
N32 C31 Cu1 127.7(3) . . ?
C35 C31 Cu1 130.4(3) . . ?
N32 C31 H31 91.1 . . ?
C35 C31 H31 91.1 . . ?
Cu1 C31 H31 91.1 . . ?
N34 C35 C31 107.1(4) . . ?
N34 C35 C49 120.9(4) . . ?
C31 C35 C49 131.8(4) . . ?
N34 C35 H35 91.7 . . ?
C31 C35 H35 91.7 . . ?
C49 C35 H35 91.7 . . ?
C41 C36 C37 123.8(4) . . ?
C41 C36 N32 118.5(4) . . ?
C37 C36 N32 117.7(4) . . ?
C38 C37 C36 117.1(4) . . ?
C38 C37 C42 121.3(5) . . ?
C36 C37 C42 121.5(4) . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C40 C39 C38 120.3(5) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 122.8(5) . . ?
C39 C40 H40 118.6 . . ?
C41 C40 H40 118.6 . . ?
C40 C41 C36 115.4(5) . . ?
C40 C41 C45 122.7(4) . . ?
C36 C41 C45 121.8(4) . . ?
C37 C42 C44 111.5(4) . . ?
C37 C42 C43 110.7(4) . . ?
C44 C42 C43 110.3(4) . . ?
C37 C42 H42 108.1 . . ?
C44 C42 H42 108.1 . . ?
C43 C42 H42 108.1 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C41 112.2(5) . . ?
C47 C45 C46 109.3(5) . . ?
C41 C45 C46 110.9(5) . . ?
C47 C45 H45 108.1 . . ?
C41 C45 H45 108.1 . . ?
C46 C45 H45 108.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N34 C48 H48A 109.5 . . ?
N34 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N34 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.7(4) . . ?
C50 C49 C35 123.1(4) . . ?
C54 C49 C35 117.9(4) . . ?
C49 C50 C51 120.8(4) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C50 C51 C52 121.4(5) . . ?
C50 C51 H51 119.3 . . ?
C52 C51 H51 119.3 . . ?
C53 C52 C51 117.0(4) . . ?
C53 C52 C55 123.0(4) . . ?
C51 C52 C55 120.0(4) . . ?
C52 C53 C54 121.9(4) . . ?
C52 C53 H53 119.0 . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C53 120.1(4) . . ?
C49 C54 H54 119.9 . . ?
C53 C54 H54 119.9 . . ?
C57 C55 C58 108.8(5) . . ?
C57 C55 C56 109.9(5) . . ?
C58 C55 C56 106.2(5) . . ?
C57 C55 C52 109.2(4) . . ?
C58 C55 C52 112.6(4) . . ?
C56 C55 C52 110.0(4) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Cl1 C60 Cl2 114.2(5) . . ?
Cl1 C60 H60A 108.7 . . ?
Cl2 C60 H60A 108.7 . . ?
Cl1 C60 H60B 108.7 . . ?
Cl2 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C66 C62 C64 50.9(16) 2_766 . ?
C66 C62 C63 13.4(17) 2_766 . ?
C64 C62 C63 64.3(11) . . ?
C66 C62 C61 114.8(16) 2_766 . ?
C64 C62 C61 89.9(11) . . ?
C63 C62 C61 119.7(12) . . ?
C66 C63 C62 19(3) 2_766 . ?
C66 C63 C64 38(3) 2_766 . ?
C62 C63 C64 57.1(10) . . ?
C66 C63 C65 75(3) 2_766 . ?
C62 C63 C65 93.7(9) . . ?
C64 C63 C65 36.6(7) . . ?
C65 C64 C66 101.7(19) . 2_766 ?
C65 C64 C62 139.5(18) . . ?
C66 C64 C62 37.9(14) 2_766 . ?
C65 C64 C63 81.0(12) . . ?
C66 C64 C63 20.8(14) 2_766 . ?
C62 C64 C63 58.7(10) . . ?
C64 C65 C64 180.0 2_766 . ?
C64 C65 C66 40.8(12) 2_766 . ?
C64 C65 C66 139.2(12) . . ?
C64 C65 C66 139.2(12) 2_766 2_766 ?
C64 C65 C66 40.8(12) . 2_766 ?
C66 C65 C66 180.0 . 2_766 ?
C64 C65 C63 117.6(11) 2_766 . ?
C64 C65 C63 62.4(11) . . ?
C66 C65 C63 158.4(6) . . ?
C66 C65 C63 21.6(6) 2_766 . ?
C64 C65 C63 62.4(11) 2_766 2_766 ?
C64 C65 C63 117.6(11) . 2_766 ?
C66 C65 C63 21.6(6) . 2_766 ?
C66 C65 C63 158.4(6) 2_766 2_766 ?
C63 C65 C63 180.0 . 2_766 ?
C63 C66 C62 148(4) 2_766 2_766 ?
C63 C66 C64 121(4) 2_766 2_766 ?
C62 C66 C64 91.3(19) 2_766 2_766 ?
C63 C66 C65 83(3) 2_766 . ?
C62 C66 C65 129(2) 2_766 . ?
C64 C66 C65 37.5(13) 2_766 . ?
F2 B1 F4 110.5(5) . . ?
F2 B1 F3 108.5(5) . . ?
F4 B1 F3 109.3(4) . . ?
F2 B1 F1 109.3(4) . . ?
F4 B1 F1 111.5(5) . . ?
F3 B1 F1 107.7(4) . . ?

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
C31 N32 N33 N34 1.0(5) . . . . ?
C36 N32 N33 N34 -174.5(4) . . . . ?
N32 N33 N34 C35 0.8(5) . . . . ?
N32 N33 N34 C48 178.9(4) . . . . ?
C4 N5 C1 N2 0.4(5) . . . . ?
C18 N5 C1 N2 -179.2(4) . . . . ?
C4 N5 C1 Cu1 -179.4(4) . . . . ?
C18 N5 C1 Cu1 1.0(7) . . . . ?
C3 N2 C1 N5 -0.5(5) . . . . ?
C6 N2 C1 N5 -178.5(4) . . . . ?
C3 N2 C1 Cu1 179.3(3) . . . . ?
C6 N2 C1 Cu1 1.3(6) . . . . ?
C1 N2 C3 C4 0.5(6) . . . . ?
C6 N2 C3 C4 178.5(4) . . . . ?
N2 C3 C4 N5 -0.2(6) . . . . ?
C1 N5 C4 C3 -0.1(6) . . . . ?
C18 N5 C4 C3 179.5(4) . . . . ?
C1 N2 C6 C7 93.7(5) . . . . ?
C3 N2 C6 C7 -84.1(6) . . . . ?
C1 N2 C6 C11 -89.7(5) . . . . ?
C3 N2 C6 C11 92.6(5) . . . . ?
C11 C6 C7 C8 -2.5(7) . . . . ?
N2 C6 C7 C8 174.0(4) . . . . ?
C11 C6 C7 C12 177.3(4) . . . . ?
N2 C6 C7 C12 -6.2(7) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C12 C7 C8 C9 -178.5(5) . . . . ?
C7 C8 C9 C10 0.7(8) . . . . ?
C8 C9 C10 C11 -1.8(8) . . . . ?
C7 C6 C11 C10 1.5(7) . . . . ?
N2 C6 C11 C10 -174.9(4) . . . . ?
C7 C6 C11 C15 -177.4(4) . . . . ?
N2 C6 C11 C15 6.2(7) . . . . ?
C9 C10 C11 C6 0.7(7) . . . . ?
C9 C10 C11 C15 179.6(5) . . . . ?
C6 C7 C12 C14 117.5(7) . . . . ?
C8 C7 C12 C14 -62.7(8) . . . . ?
C6 C7 C12 C13 -115.9(7) . . . . ?
C8 C7 C12 C13 63.9(7) . . . . ?
C6 C11 C15 C16 104.7(6) . . . . ?
C10 C11 C15 C16 -74.1(6) . . . . ?
C6 C11 C15 C17 -131.7(5) . . . . ?
C10 C11 C15 C17 49.4(7) . . . . ?
C1 N5 C18 C19 85.3(6) . . . . ?
C4 N5 C18 C19 -94.3(6) . . . . ?
C1 N5 C18 C23 -99.6(5) . . . . ?
C4 N5 C18 C23 80.9(6) . . . . ?
C23 C18 C19 C20 0.9(7) . . . . ?
N5 C18 C19 C20 175.7(4) . . . . ?
C23 C18 C19 C24 -178.0(4) . . . . ?
N5 C18 C19 C24 -3.1(7) . . . . ?
C18 C19 C20 C21 -0.1(7) . . . . ?
C24 C19 C20 C21 178.7(5) . . . . ?
C19 C20 C21 C22 -0.5(8) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C21 C22 C23 C18 0.2(7) . . . . ?
C21 C22 C23 C27 179.5(5) . . . . ?
C19 C18 C23 C22 -0.9(7) . . . . ?
N5 C18 C23 C22 -175.8(4) . . . . ?
C19 C18 C23 C27 179.9(4) . . . . ?
N5 C18 C23 C27 4.9(7) . . . . ?
C18 C19 C24 C25 -100.1(6) . . . . ?
C20 C19 C24 C25 81.1(6) . . . . ?
C18 C19 C24 C26 137.0(5) . . . . ?
C20 C19 C24 C26 -41.8(7) . . . . ?
C22 C23 C27 C28 -89.4(6) . . . . ?
C18 C23 C27 C28 89.9(6) . . . . ?
C22 C23 C27 C29 35.2(6) . . . . ?
C18 C23 C27 C29 -145.5(5) . . . . ?
N33 N32 C31 C35 -2.2(5) . . . . ?
C36 N32 C31 C35 172.6(4) . . . . ?
N33 N32 C31 Cu1 174.1(3) . . . . ?
C36 N32 C31 Cu1 -11.1(7) . . . . ?
N33 N34 C35 C31 -2.1(5) . . . . ?
C48 N34 C35 C31 -179.9(4) . . . . ?
N33 N34 C35 C49 172.6(4) . . . . ?
C48 N34 C35 C49 -5.2(7) . . . . ?
N32 C31 C35 N34 2.4(4) . . . . ?
Cu1 C31 C35 N34 -173.8(3) . . . . ?
N32 C31 C35 C49 -171.5(5) . . . . ?
Cu1 C31 C35 C49 12.3(8) . . . . ?
N33 N32 C36 C41 -91.9(5) . . . . ?
C31 N32 C36 C41 93.3(5) . . . . ?
N33 N32 C36 C37 85.7(5) . . . . ?
C31 N32 C36 C37 -89.0(6) . . . . ?
C41 C36 C37 C38 -1.2(7) . . . . ?
N32 C36 C37 C38 -178.8(4) . . . . ?
C41 C36 C37 C42 175.4(4) . . . . ?
N32 C36 C37 C42 -2.2(6) . . . . ?
C36 C37 C38 C39 -1.4(7) . . . . ?
C42 C37 C38 C39 -178.0(4) . . . . ?
C37 C38 C39 C40 2.7(8) . . . . ?
C38 C39 C40 C41 -1.5(8) . . . . ?
C39 C40 C41 C36 -0.9(8) . . . . ?
C39 C40 C41 C45 176.5(5) . . . . ?
C37 C36 C41 C40 2.3(7) . . . . ?
N32 C36 C41 C40 179.9(4) . . . . ?
C37 C36 C41 C45 -175.1(4) . . . . ?
N32 C36 C41 C45 2.4(7) . . . . ?
C38 C37 C42 C44 -44.1(6) . . . . ?
C36 C37 C42 C44 139.4(5) . . . . ?
C38 C37 C42 C43 79.0(6) . . . . ?
C36 C37 C42 C43 -97.5(5) . . . . ?
C40 C41 C45 C47 58.0(7) . . . . ?
C36 C41 C45 C47 -124.7(6) . . . . ?
C40 C41 C45 C46 -64.6(7) . . . . ?
C36 C41 C45 C46 112.7(5) . . . . ?
N34 C35 C49 C50 52.5(7) . . . . ?
C31 C35 C49 C50 -134.3(5) . . . . ?
N34 C35 C49 C54 -121.7(5) . . . . ?
C31 C35 C49 C54 51.5(7) . . . . ?
C54 C49 C50 C51 2.0(8) . . . . ?
C35 C49 C50 C51 -172.1(5) . . . . ?
C49 C50 C51 C52 0.6(8) . . . . ?
C50 C51 C52 C53 -1.9(8) . . . . ?
C50 C51 C52 C55 177.4(5) . . . . ?
C51 C52 C53 C54 0.5(8) . . . . ?
C55 C52 C53 C54 -178.7(5) . . . . ?
C50 C49 C54 C53 -3.4(7) . . . . ?
C35 C49 C54 C53 171.0(4) . . . . ?
C52 C53 C54 C49 2.2(8) . . . . ?
C53 C52 C55 C57 -112.1(6) . . . . ?
C51 C52 C55 C57 68.7(6) . . . . ?
C53 C52 C55 C58 8.9(8) . . . . ?
C51 C52 C55 C58 -170.3(5) . . . . ?
C53 C52 C55 C56 127.1(5) . . . . ?
C51 C52 C55 C56 -52.0(7) . . . . ?
C64 C62 C63 C66 2(5) . . . 2_766 ?
C61 C62 C63 C66 -72(6) . . . 2_766 ?
C66 C62 C63 C64 -2(5) 2_766 . . . ?
C61 C62 C63 C64 -73.9(14) . . . . ?
C66 C62 C63 C65 0(5) 2_766 . . . ?
C64 C62 C63 C65 1.9(9) . . . . ?
C61 C62 C63 C65 -72.0(13) . . . . ?
C66 C62 C64 C65 -4(3) 2_766 . . . ?
C63 C62 C64 C65 -5(2) . . . . ?
C61 C62 C64 C65 119(2) . . . . ?
C63 C62 C64 C66 -0.6(16) . . . 2_766 ?
C61 C62 C64 C66 122.9(18) . . . 2_766 ?
C66 C62 C64 C63 0.6(16) 2_766 . . . ?
C61 C62 C64 C63 123.5(12) . . . . ?
C66 C63 C64 C65 176(3) 2_766 . . . ?
C62 C63 C64 C65 176.8(15) . . . . ?
C62 C63 C64 C66 1(3) . . . 2_766 ?
C65 C63 C64 C66 -176(3) . . . 2_766 ?
C66 C63 C64 C62 -1(3) 2_766 . . . ?
C65 C63 C64 C62 -176.8(15) . . . . ?
C66 C64 C65 C66 179.998(7) 2_766 . . . ?
C62 C64 C65 C66 -177.3(16) . . . . ?
C63 C64 C65 C66 178.4(12) . . . . ?
C62 C64 C65 C66 2.7(16) . . . 2_766 ?
C63 C64 C65 C66 -1.6(12) . . . 2_766 ?
C66 C64 C65 C63 1.6(12) 2_766 . . . ?
C62 C64 C65 C63 4(2) . . . . ?
C66 C64 C65 C63 -178.4(12) 2_766 . . 2_766 ?
C62 C64 C65 C63 -176(2) . . . 2_766 ?
C63 C64 C65 C63 179.999(5) . . . 2_766 ?

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
