# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'H.V.Rasika Dias'
_publ_contact_author_email       DIAS@UTA.EDU

_publ_section_title              
;
Synthesis and Catalytic Activity of an Electron-Deficient
Copper-Ethylene Triazapentadienyl Complex
;
loop_
_publ_author_name
'H V Rasika Dias'
'Vivek Badarinarayana'
'Jaime A. Flores'
'Carl Lovely'
'Shreeyukta Singh'

# Attachment 'dias174t-TAPCu_ethy_.cif'

data_dias174t
_database_code_depnum_ccdc_archive 'CCDC 726152'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            TAP(Dipp)Cu(C2H4)
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H38 Cu F14 N3'
_chemical_formula_weight         818.21

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'
F F 0.0171 0.0103 '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   P2(1)/n

loop_
_symmetry_equiv_pos_as_xyz

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

_cell_length_a                   10.4857(4)
_cell_length_b                   23.4593(9)
_cell_length_c                   14.9020(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.622(1)
_cell_angle_gamma                90.00
_cell_volume                     3633.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7471
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      28.55

_exptl_crystal_description       parallelpipe
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1672
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8144
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
The crystal is non-merohedrally twinned (two domains, second one rotated
from first domain by 180 degrees about real axis 0 0 1).
CELL_NOW was used to find the orientation of the second unit cell
and to directly transform the cell to its form after XPREP treatment.
Final solution required the use HKLF 5 file format,
to take into consideration the two orientation of the unit cell.
This is the reason for Type A Error in check_cif:
Reflection count > 15% excess reflns - sys abs data present?
For caomparison,
Key information from the twinned data prior to Cell_Now treatment:
_diffrn_reflns_number 32973
_diffrn_reflns_theta_min 1.62
_diffrn_reflns_theta_max 28.68
_reflns_number_total 9090
_reflns_number_gt 6931
?
;

_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            50026
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.63
_diffrn_reflns_theta_max         27.52
_reflns_number_total             50113
_reflns_number_gt                34940
_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^)+(0.0100P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         50113
_refine_ls_number_parameters     516
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0643
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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

Cu1 Cu 0.189485(13) 0.569216(6) 0.230519(10) 0.01770(4) Uani 1 1 d . . .
N1 N 0.31947(9) 0.51074(3) 0.25875(6) 0.0135(2) Uani 1 1 d . . .
C1 C 0.43696(11) 0.52365(4) 0.28972(8) 0.0136(3) Uani 1 1 d . . .
N2 N 0.49123(8) 0.57564(4) 0.30033(6) 0.0150(2) Uani 1 1 d . . .
C2 C 0.42819(11) 0.62501(4) 0.27966(7) 0.0132(3) Uani 1 1 d . . .
N3 N 0.30720(9) 0.63307(3) 0.25218(6) 0.0145(2) Uani 1 1 d . . .
C3 C 0.54046(11) 0.47904(4) 0.32408(8) 0.0178(3) Uani 1 1 d . . .
F1 F 0.49136(5) 0.42532(3) 0.31896(4) 0.02491(17) Uani 1 1 d . . .
F2 F 0.58297(6) 0.48817(3) 0.41300(4) 0.02597(18) Uani 1 1 d . . .
C4 C 0.65760(11) 0.47847(5) 0.27190(9) 0.0212(3) Uani 1 1 d . . .
F3 F 0.62060(7) 0.49223(3) 0.18526(5) 0.0350(2) Uani 1 1 d . . .
F4 F 0.74658(6) 0.51604(3) 0.30806(5) 0.0346(2) Uani 1 1 d . . .
C5 C 0.72816(12) 0.41993(5) 0.27110(10) 0.0301(3) Uani 1 1 d . . .
F5 F 0.65733(7) 0.38166(3) 0.22200(6) 0.0465(2) Uani 1 1 d . . .
F6 F 0.75625(7) 0.40036(3) 0.35502(6) 0.0468(2) Uani 1 1 d . . .
F7 F 0.83658(6) 0.42646(3) 0.23558(5) 0.0494(2) Uani 1 1 d . . .
C6 C 0.52664(11) 0.67422(4) 0.29793(8) 0.0157(3) Uani 1 1 d . . .
F8 F 0.47380(6) 0.72522(2) 0.27046(5) 0.02401(18) Uani 1 1 d . . .
F9 F 0.56477(6) 0.67911(3) 0.38801(4) 0.02580(17) Uani 1 1 d . . .
C7 C 0.64687(11) 0.66772(5) 0.25018(8) 0.0185(3) Uani 1 1 d . . .
F10 F 0.61186(6) 0.64588(3) 0.16677(5) 0.03250(19) Uani 1 1 d . . .
F11 F 0.73287(6) 0.63272(3) 0.29660(5) 0.0319(2) Uani 1 1 d . . .
C8 C 0.72093(11) 0.72379(5) 0.23645(9) 0.0228(3) Uani 1 1 d . . .
F12 F 0.82990(6) 0.71130(3) 0.20492(5) 0.0386(2) Uani 1 1 d . . .
F13 F 0.65511(7) 0.75862(3) 0.17828(5) 0.0356(2) Uani 1 1 d . . .
F14 F 0.74868(7) 0.75075(3) 0.31492(5) 0.0380(2) Uani 1 1 d . . .
C9 C 0.26466(10) 0.45379(4) 0.24105(8) 0.0152(3) Uani 1 1 d . . .
C10 C 0.20958(10) 0.42612(5) 0.30957(8) 0.0162(3) Uani 1 1 d . . .
C11 C 0.13465(11) 0.37779(5) 0.28473(9) 0.0215(3) Uani 1 1 d . . .
H11A H 0.0952 0.3579 0.3294 0.013(3) Uiso 1 1 calc R . .
C12 C 0.11720(11) 0.35858(5) 0.19643(9) 0.0243(3) Uani 1 1 d . . .
H12A H 0.0636 0.3265 0.1804 0.024(3) Uiso 1 1 calc R . .
C13 C 0.17660(11) 0.38544(5) 0.13169(9) 0.0236(3) Uani 1 1 d . . .
H13A H 0.1654 0.3709 0.0717 0.011(3) Uiso 1 1 calc R . .
C14 C 0.25345(10) 0.43377(5) 0.15176(8) 0.0179(3) Uani 1 1 d . . .
C15 C 0.23001(11) 0.44629(5) 0.40749(8) 0.0197(3) Uani 1 1 d . . .
H15A H 0.3005 0.4753 0.4129 0.021(3) Uiso 1 1 calc R . .
C16 C 0.27342(18) 0.39831(6) 0.47257(9) 0.0532(5) Uani 1 1 d . . .
H16A H 0.3494 0.3798 0.4538 0.106(8) Uiso 1 1 calc R . .
H16B H 0.2039 0.3703 0.4722 0.062(5) Uiso 1 1 calc R . .
H16C H 0.2950 0.4138 0.5338 0.043(4) Uiso 1 1 calc R . .
C17 C 0.11186(16) 0.47495(9) 0.43505(11) 0.0681(6) Uani 1 1 d . . .
H17A H 0.0926 0.5095 0.3987 0.091(7) Uiso 1 1 calc R . .
H17B H 0.1279 0.4852 0.4993 0.033(4) Uiso 1 1 calc R . .
H17C H 0.0386 0.4487 0.4250 0.081(7) Uiso 1 1 calc R . .
C18 C 0.31782(12) 0.46289(5) 0.07865(8) 0.0237(3) Uani 1 1 d . . .
H18A H 0.3781 0.4922 0.1090 0.025(3) Uiso 1 1 calc R . .
C19 C 0.22076(15) 0.49385(7) 0.01107(10) 0.0500(5) Uani 1 1 d . . .
H19A H 0.1789 0.5239 0.0422 0.066(5) Uiso 1 1 calc R . .
H19B H 0.1558 0.4668 -0.0162 0.081(6) Uiso 1 1 calc R . .
H19C H 0.2650 0.5108 -0.0364 0.048(4) Uiso 1 1 calc R . .
C20 C 0.39780(14) 0.42111(6) 0.03038(10) 0.0454(4) Uani 1 1 d . . .
H20A H 0.4585 0.4011 0.0753 0.067(6) Uiso 1 1 calc R . .
H20B H 0.4455 0.4421 -0.0113 0.050(4) Uiso 1 1 calc R . .
H20C H 0.3406 0.3934 -0.0038 0.051(5) Uiso 1 1 calc R . .
C21 C 0.24141(11) 0.68777(4) 0.23746(9) 0.0153(3) Uani 1 1 d . . .
C22 C 0.19449(11) 0.71364(5) 0.31136(9) 0.0192(3) Uani 1 1 d . . .
C23 C 0.11846(11) 0.76253(5) 0.29312(9) 0.0233(3) Uani 1 1 d . . .
H23A H 0.0854 0.7814 0.3415 0.015(3) Uiso 1 1 calc R . .
C24 C 0.09100(11) 0.78356(5) 0.20710(9) 0.0248(3) Uani 1 1 d . . .
H24A H 0.0391 0.8167 0.1966 0.009(3) Uiso 1 1 calc R . .
C25 C 0.13769(11) 0.75724(5) 0.13566(9) 0.0235(3) Uani 1 1 d . . .
H25A H 0.1177 0.7725 0.0764 0.005(3) Uiso 1 1 calc R . .
C26 C 0.21419(11) 0.70834(5) 0.14884(8) 0.0178(3) Uani 1 1 d . . .
C27 C 0.22006(12) 0.69050(5) 0.40736(8) 0.0226(3) Uani 1 1 d . . .
H27A H 0.2790 0.6570 0.4066 0.021(3) Uiso 1 1 calc R . .
C28 C 0.09620(13) 0.66935(6) 0.44031(10) 0.0404(4) Uani 1 1 d . . .
H28A H 0.0590 0.6385 0.4008 0.052(5) Uiso 1 1 calc R . .
H28B H 0.0345 0.7008 0.4387 0.053(5) Uiso 1 1 calc R . .
H28C H 0.1157 0.6552 0.5025 0.032(4) Uiso 1 1 calc R . .
C29 C 0.28691(13) 0.73408(6) 0.47335(9) 0.0354(4) Uani 1 1 d . . .
H29A H 0.3653 0.7476 0.4510 0.035(4) Uiso 1 1 calc R . .
H29B H 0.3094 0.7163 0.5329 0.039(4) Uiso 1 1 calc R . .
H29C H 0.2290 0.7664 0.4786 0.046(4) Uiso 1 1 calc R . .
C30 C 0.26644(12) 0.68092(5) 0.06844(8) 0.0259(3) Uani 1 1 d . . .
H30A H 0.3118 0.6450 0.0904 0.018(3) Uiso 1 1 calc R . .
C31 C 0.16104(13) 0.66495(6) -0.00743(9) 0.0398(4) Uani 1 1 d . . .
H31A H 0.1010 0.6384 0.0156 0.039(4) Uiso 1 1 calc R . .
H31B H 0.1995 0.6468 -0.0567 0.034(4) Uiso 1 1 calc R . .
H31C H 0.1146 0.6994 -0.0302 0.054(5) Uiso 1 1 calc R . .
C32 C 0.36474(13) 0.71965(6) 0.03192(9) 0.0342(4) Uani 1 1 d . . .
H32A H 0.4319 0.7301 0.0813 0.028(4) Uiso 1 1 calc R . .
H32B H 0.3217 0.7542 0.0062 0.045(4) Uiso 1 1 calc R . .
H32C H 0.4037 0.6995 -0.0152 0.056(5) Uiso 1 1 calc R . .
C33 C 0.00678(11) 0.59357(5) 0.19568(11) 0.0303(3) Uani 1 1 d . . .
H33A H -0.0176 0.6167 0.2423 0.023(4) Uiso 1 1 d R . .
H33B H 0.0001 0.6115 0.1445 0.030(4) Uiso 1 1 d R . .
C34 C 0.01401(11) 0.53604(5) 0.19797(10) 0.0282(3) Uani 1 1 d . . .
H34A H 0.0189 0.5168 0.1425 0.042(4) Uiso 1 1 d R . .
H34B H -0.0049 0.5198 0.2467 0.020(4) Uiso 1 1 d 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 0.01598(8) 0.01062(7) 0.02624(9) 0.00076(8) 0.00186(6) 0.00000(7)
N1 0.0156(5) 0.0081(5) 0.0166(6) -0.0009(4) 0.0013(5) -0.0007(4)
C1 0.0146(7) 0.0124(6) 0.0145(7) 0.0015(5) 0.0049(5) 0.0031(5)
N2 0.0154(5) 0.0089(5) 0.0207(6) -0.0006(5) 0.0025(4) -0.0004(4)
C2 0.0175(7) 0.0107(6) 0.0119(7) -0.0014(5) 0.0041(5) 0.0001(5)
N3 0.0136(5) 0.0091(5) 0.0206(6) 0.0009(4) 0.0017(5) 0.0010(4)
C3 0.0181(7) 0.0081(6) 0.0269(8) -0.0006(6) 0.0023(6) -0.0027(5)
F1 0.0190(4) 0.0086(3) 0.0468(5) 0.0038(4) 0.0032(3) -0.0010(3)
F2 0.0317(5) 0.0214(4) 0.0227(4) 0.0029(3) -0.0042(3) 0.0055(3)
C4 0.0172(7) 0.0160(7) 0.0304(9) 0.0011(6) 0.0027(6) -0.0001(5)
F3 0.0365(5) 0.0386(5) 0.0330(5) 0.0061(4) 0.0159(4) 0.0131(4)
F4 0.0209(4) 0.0154(4) 0.0686(6) -0.0052(4) 0.0094(4) -0.0042(3)
C5 0.0178(7) 0.0166(8) 0.0566(10) -0.0069(7) 0.0076(7) 0.0011(6)
F5 0.0383(5) 0.0241(4) 0.0794(7) -0.0225(5) 0.0169(5) -0.0011(4)
F6 0.0399(5) 0.0315(5) 0.0675(6) 0.0157(5) 0.0020(5) 0.0165(4)
F7 0.0305(5) 0.0265(4) 0.0971(7) -0.0038(5) 0.0301(5) 0.0062(4)
C6 0.0206(7) 0.0077(6) 0.0182(7) 0.0007(5) 0.0004(6) 0.0010(5)
F8 0.0201(4) 0.0071(3) 0.0453(5) 0.0019(3) 0.0058(3) 0.0009(3)
F9 0.0362(5) 0.0220(4) 0.0193(4) -0.0040(3) 0.0042(3) -0.0096(3)
C7 0.0195(7) 0.0128(6) 0.0234(8) -0.0009(6) 0.0028(6) -0.0006(5)
F10 0.0414(5) 0.0308(4) 0.0284(5) -0.0128(4) 0.0161(4) -0.0149(4)
F11 0.0194(4) 0.0171(4) 0.0594(6) 0.0113(4) 0.0063(4) 0.0037(3)
C8 0.0203(8) 0.0196(7) 0.0283(8) 0.0052(6) 0.0029(7) -0.0036(6)
F12 0.0265(4) 0.0293(4) 0.0642(6) 0.0055(4) 0.0215(4) -0.0062(4)
F13 0.0338(5) 0.0270(4) 0.0457(5) 0.0197(4) 0.0043(4) -0.0034(4)
F14 0.0515(5) 0.0282(4) 0.0335(5) -0.0063(4) 0.0030(4) -0.0219(4)
C9 0.0137(6) 0.0082(6) 0.0233(8) 0.0010(5) 0.0010(5) 0.0037(5)
C10 0.0141(6) 0.0120(6) 0.0223(7) 0.0013(6) 0.0016(5) 0.0046(5)
C11 0.0151(7) 0.0145(6) 0.0347(9) 0.0080(6) 0.0026(6) -0.0005(5)
C12 0.0220(8) 0.0100(7) 0.0381(9) -0.0017(6) -0.0063(7) -0.0032(5)
C13 0.0306(8) 0.0170(7) 0.0205(8) -0.0051(6) -0.0065(6) 0.0033(6)
C14 0.0205(7) 0.0128(6) 0.0197(7) -0.0012(6) -0.0004(5) 0.0046(6)
C15 0.0216(7) 0.0161(7) 0.0225(8) 0.0026(6) 0.0071(6) 0.0007(5)
C16 0.1060(16) 0.0277(9) 0.0214(10) 0.0028(7) -0.0084(10) -0.0062(11)
C17 0.0553(14) 0.1141(17) 0.0346(12) -0.0316(13) 0.0044(9) 0.0381(13)
C18 0.0346(8) 0.0210(7) 0.0153(8) -0.0016(6) 0.0025(6) -0.0033(6)
C19 0.0575(12) 0.0621(12) 0.0312(10) 0.0231(9) 0.0089(9) 0.0075(11)
C20 0.0616(11) 0.0370(9) 0.0421(10) -0.0080(9) 0.0232(10) -0.0013(9)
C21 0.0118(6) 0.0073(6) 0.0268(8) -0.0002(6) 0.0020(6) -0.0023(5)
C22 0.0159(7) 0.0132(6) 0.0294(8) -0.0025(6) 0.0064(6) -0.0032(5)
C23 0.0197(7) 0.0150(7) 0.0367(9) -0.0066(7) 0.0090(7) 0.0008(5)
C24 0.0175(7) 0.0096(6) 0.0470(10) 0.0021(7) 0.0028(7) 0.0019(5)
C25 0.0233(8) 0.0145(7) 0.0308(9) 0.0073(6) -0.0032(6) -0.0024(6)
C26 0.0173(7) 0.0122(6) 0.0231(8) 0.0008(6) 0.0002(6) -0.0038(5)
C27 0.0284(8) 0.0165(7) 0.0244(8) -0.0010(6) 0.0087(6) 0.0060(6)
C28 0.0499(11) 0.0373(9) 0.0363(10) 0.0088(8) 0.0138(8) -0.0038(9)
C29 0.0408(10) 0.0375(9) 0.0289(9) -0.0002(7) 0.0085(7) -0.0018(8)
C30 0.0358(9) 0.0184(7) 0.0231(8) 0.0047(6) 0.0020(7) 0.0056(6)
C31 0.0538(11) 0.0345(9) 0.0309(9) -0.0063(8) 0.0049(8) -0.0094(8)
C32 0.0328(9) 0.0444(10) 0.0256(9) -0.0018(8) 0.0048(7) 0.0026(8)
C33 0.0198(8) 0.0264(7) 0.0441(10) 0.0023(8) 0.0017(7) 0.0015(6)
C34 0.0186(8) 0.0279(8) 0.0377(10) 0.0054(8) 0.0021(7) 0.0015(6)

_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 1.9403(9) . ?
Cu1 N3 1.9406(9) . ?
Cu1 C34 1.9974(11) . ?
Cu1 C33 2.0006(11) . ?
N1 C1 1.2929(13) . ?
N1 C9 1.4643(13) . ?
C1 N2 1.3463(13) . ?
C1 C3 1.5452(15) . ?
N2 C2 1.3488(12) . ?
C2 N3 1.2943(13) . ?
C2 C6 1.5486(14) . ?
N3 C21 1.4597(13) . ?
C3 F2 1.3579(13) . ?
C3 F1 1.3595(11) . ?
C3 C4 1.5384(16) . ?
C4 F3 1.3375(13) . ?
C4 F4 1.3433(12) . ?
C4 C5 1.5607(15) . ?
C5 F5 1.3224(13) . ?
C5 F7 1.3250(13) . ?
C5 F6 1.3280(14) . ?
C6 F9 1.3537(12) . ?
C6 F8 1.3587(11) . ?
C6 C7 1.5352(15) . ?
C7 F11 1.3417(12) . ?
C7 F10 1.3496(13) . ?
C7 C8 1.5547(15) . ?
C8 F13 1.3177(12) . ?
C8 F12 1.3247(13) . ?
C8 F14 1.3272(13) . ?
C9 C10 1.3979(15) . ?
C9 C14 1.4011(14) . ?
C10 C11 1.4009(14) . ?
C10 C15 1.5220(15) . ?
C11 C12 1.3800(16) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3693(16) . ?
C12 H12A 0.9500 . ?
C13 C14 1.4001(15) . ?
C13 H13A 0.9500 . ?
C14 C18 1.5180(15) . ?
C15 C17 1.5134(16) . ?
C15 C16 1.5156(15) . ?
C15 H15A 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 1.5183(16) . ?
C18 C20 1.5302(15) . ?
C18 H18A 1.0000 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.3994(15) . ?
C21 C22 1.4024(16) . ?
C22 C23 1.4028(15) . ?
C22 C27 1.5204(16) . ?
C23 C24 1.3679(16) . ?
C23 H23A 0.9500 . ?
C24 C25 1.3757(16) . ?
C24 H24A 0.9500 . ?
C25 C26 1.3985(15) . ?
C25 H25A 0.9500 . ?
C26 C30 1.5243(16) . ?
C27 C29 1.5234(15) . ?
C27 C28 1.5307(16) . ?
C27 H27A 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 . ?
C30 C31 1.5194(16) . ?
C30 C32 1.5275(16) . ?
C30 H30A 1.0000 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.3518(14) . ?
C33 H33A 0.9428 . ?
C33 H33B 0.8657 . ?
C34 H34A 0.9490 . ?
C34 H34B 0.8661 . ?

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 N3 95.55(4) . . ?
N1 Cu1 C34 112.03(4) . . ?
N3 Cu1 C34 152.41(4) . . ?
N1 Cu1 C33 151.54(4) . . ?
N3 Cu1 C33 112.88(5) . . ?
C34 Cu1 C33 39.52(4) . . ?
C1 N1 C9 127.64(9) . . ?
C1 N1 Cu1 121.36(7) . . ?
C9 N1 Cu1 111.00(7) . . ?
N1 C1 N2 128.47(10) . . ?
N1 C1 C3 123.62(10) . . ?
N2 C1 C3 107.90(9) . . ?
C1 N2 C2 124.36(9) . . ?
N3 C2 N2 128.89(10) . . ?
N3 C2 C6 123.32(9) . . ?
N2 C2 C6 107.75(9) . . ?
C2 N3 C21 126.86(9) . . ?
C2 N3 Cu1 121.00(7) . . ?
C21 N3 Cu1 112.09(7) . . ?
F2 C3 F1 105.90(9) . . ?
F2 C3 C4 108.29(9) . . ?
F1 C3 C4 106.58(9) . . ?
F2 C3 C1 109.98(9) . . ?
F1 C3 C1 111.41(9) . . ?
C4 C3 C1 114.28(10) . . ?
F3 C4 F4 109.02(10) . . ?
F3 C4 C3 109.69(10) . . ?
F4 C4 C3 110.50(10) . . ?
F3 C4 C5 106.38(11) . . ?
F4 C4 C5 106.00(9) . . ?
C3 C4 C5 115.00(10) . . ?
F5 C5 F7 107.83(11) . . ?
F5 C5 F6 108.93(10) . . ?
F7 C5 F6 108.74(11) . . ?
F5 C5 C4 111.68(10) . . ?
F7 C5 C4 109.52(10) . . ?
F6 C5 C4 110.06(11) . . ?
F9 C6 F8 106.22(9) . . ?
F9 C6 C7 108.38(9) . . ?
F8 C6 C7 105.96(9) . . ?
F9 C6 C2 109.86(9) . . ?
F8 C6 C2 111.58(9) . . ?
C7 C6 C2 114.44(9) . . ?
F11 C7 F10 108.94(9) . . ?
F11 C7 C6 111.03(10) . . ?
F10 C7 C6 108.95(9) . . ?
F11 C7 C8 105.80(9) . . ?
F10 C7 C8 106.23(10) . . ?
C6 C7 C8 115.60(9) . . ?
F13 C8 F12 107.76(10) . . ?
F13 C8 F14 108.58(10) . . ?
F12 C8 F14 108.62(10) . . ?
F13 C8 C7 112.58(10) . . ?
F12 C8 C7 109.20(10) . . ?
F14 C8 C7 110.01(10) . . ?
C10 C9 C14 123.18(10) . . ?
C10 C9 N1 118.84(10) . . ?
C14 C9 N1 117.28(10) . . ?
C9 C10 C11 117.03(11) . . ?
C9 C10 C15 122.46(10) . . ?
C11 C10 C15 120.50(11) . . ?
C12 C11 C10 121.00(12) . . ?
C12 C11 H11A 119.5 . . ?
C10 C11 H11A 119.5 . . ?
C13 C12 C11 120.42(11) . . ?
C13 C12 H12A 119.8 . . ?
C11 C12 H12A 119.8 . . ?
C12 C13 C14 121.66(12) . . ?
C12 C13 H13A 119.2 . . ?
C14 C13 H13A 119.2 . . ?
C13 C14 C9 116.60(11) . . ?
C13 C14 C18 120.61(11) . . ?
C9 C14 C18 122.78(10) . . ?
C17 C15 C16 110.09(13) . . ?
C17 C15 C10 112.46(11) . . ?
C16 C15 C10 112.01(10) . . ?
C17 C15 H15A 107.3 . . ?
C16 C15 H15A 107.3 . . ?
C10 C15 H15A 107.3 . . ?
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 . . ?
C14 C18 C19 111.63(11) . . ?
C14 C18 C20 111.88(10) . . ?
C19 C18 C20 110.82(12) . . ?
C14 C18 H18A 107.4 . . ?
C19 C18 H18A 107.4 . . ?
C20 C18 H18A 107.4 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 122.89(10) . . ?
C26 C21 N3 118.56(11) . . ?
C22 C21 N3 118.06(10) . . ?
C21 C22 C23 116.82(12) . . ?
C21 C22 C27 123.23(10) . . ?
C23 C22 C27 119.94(11) . . ?
C24 C23 C22 121.33(12) . . ?
C24 C23 H23A 119.3 . . ?
C22 C23 H23A 119.3 . . ?
C23 C24 C25 120.73(11) . . ?
C23 C24 H24A 119.6 . . ?
C25 C24 H24A 119.6 . . ?
C24 C25 C26 121.05(12) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C25 C26 C21 117.17(12) . . ?
C25 C26 C30 119.67(11) . . ?
C21 C26 C30 123.14(10) . . ?
C22 C27 C29 112.11(10) . . ?
C22 C27 C28 111.49(10) . . ?
C29 C27 C28 110.35(11) . . ?
C22 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
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 . . ?
C31 C30 C26 112.78(11) . . ?
C31 C30 C32 109.89(11) . . ?
C26 C30 C32 111.03(10) . . ?
C31 C30 H30A 107.6 . . ?
C26 C30 H30A 107.6 . . ?
C32 C30 H30A 107.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 Cu1 70.11(7) . . ?
C34 C33 H33A 125.2 . . ?
Cu1 C33 H33A 108.5 . . ?
C34 C33 H33B 120.4 . . ?
Cu1 C33 H33B 109.3 . . ?
H33A C33 H33B 111.7 . . ?
C33 C34 Cu1 70.37(7) . . ?
C33 C34 H34A 117.6 . . ?
Cu1 C34 H34A 104.1 . . ?
C33 C34 H34B 116.2 . . ?
Cu1 C34 H34B 105.9 . . ?
H34A C34 H34B 124.4 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.380
_refine_diff_density_min         -0.922
_refine_diff_density_rms         0.070