#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:14:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179781 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/77/7007768.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007768
loop_
_publ_author_name
'Hill, Lyndal M. R.'
'Gherman, Benjamin F.'
'Aboelella, Nermeen W.'
'Cramer, Christopher J.'
'Tolman, William B.'
_publ_section_title
;
 Electronic tuning of beta-diketiminate ligands with fluorinated
 substituents: effects on the O2-reactivity of mononuclear Cu(I)
 complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4944
_journal_page_last               4953
_journal_paper_doi               10.1039/b609939d
_journal_year                    2006
_chemical_formula_moiety         'C31 H41 Cu F3 N3'
_chemical_formula_sum            'C31 H41 Cu F3 N3'
_chemical_formula_weight         576.21
_chemical_name_common            ((L1)Cu(CH3CN))
_chemical_name_systematic
;
[(L1)Cu(CH3CN)]
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.469(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9031(7)
_cell_length_b                   14.2839(8)
_cell_length_c                   18.0089(11)
_cell_measurement_reflns_used    3847
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.23
_cell_volume                     3148.2(3)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans per phi'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18407
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.8671
_exptl_absorpt_correction_T_min  0.6672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.036(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     350
_refine_ls_number_reflns         7107
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0376P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                6454
_reflns_number_total             7107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609939d.txt
_cod_data_source_block           05269m
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7007768
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
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 0.160534(16) 0.646837(13) 0.509511(14) 0.03344(6) Uani 1 1 d . . .
F1 F 0.26631(13) 0.84785(11) 0.33410(10) 0.0658(4) Uani 1 1 d . . .
F2 F 0.13599(14) 0.77051(10) 0.25803(8) 0.0656(4) Uani 1 1 d . . .
F3 F 0.10685(18) 0.90550(12) 0.29498(11) 0.0860(6) Uani 1 1 d . . .
N1 N 0.18683(12) 0.70345(10) 0.41901(9) 0.0300(3) Uani 1 1 d . . .
N2 N 0.06006(15) 0.73811(12) 0.52659(10) 0.0418(4) Uani 1 1 d . . .
N3 N 0.21146(14) 0.53424(11) 0.56055(10) 0.0393(4) Uani 1 1 d . . .
C1 C 0.1607(2) 0.82671(17) 0.31922(14) 0.0434(5) Uani 1 1 d . . .
C2 C 0.13884(17) 0.78359(13) 0.39046(12) 0.0367(4) Uani 1 1 d . . .
C3 C 0.0690(2) 0.83372(16) 0.41956(15) 0.0546(6) Uani 1 1 d . . .
H3A H 0.0435 0.8911 0.3935 0.065 Uiso 1 1 calc R . .
C4 C 0.0299(2) 0.81257(17) 0.48200(15) 0.0583(7) Uani 1 1 d . . .
C5 C -0.0503(4) 0.8814(2) 0.4978(2) 0.1054(15) Uani 1 1 d . . .
H5A H -0.0726 0.8590 0.5419 0.158 Uiso 1 1 calc R . .
H5B H -0.1147 0.8868 0.4512 0.158 Uiso 1 1 calc R . .
H5C H -0.0153 0.9428 0.5107 0.158 Uiso 1 1 calc R . .
C6 C 0.25450(16) 0.65276(12) 0.38399(11) 0.0323(4) Uani 1 1 d . . .
C7 C 0.20641(19) 0.58505(13) 0.32732(12) 0.0418(5) Uani 1 1 d . . .
C8 C 0.2744(3) 0.53096(17) 0.29835(14) 0.0582(7) Uani 1 1 d . . .
H8A H 0.2432 0.4840 0.2605 0.070 Uiso 1 1 calc R . .
C9 C 0.3839(3) 0.5434(2) 0.32268(15) 0.0671(8) Uani 1 1 d . . .
H9A H 0.4283 0.5068 0.3007 0.081 Uiso 1 1 calc R . .
C10 C 0.4313(2) 0.6092(2) 0.37951(17) 0.0596(8) Uani 1 1 d . . .
H10A H 0.5083 0.6170 0.3966 0.071 Uiso 1 1 calc R . .
C11 C 0.36772(19) 0.66467(17) 0.41243(14) 0.0422(5) Uani 1 1 d D . .
C12 C 0.0841(2) 0.56937(18) 0.30028(14) 0.0569(6) Uani 1 1 d . . .
H12A H 0.0496 0.6270 0.3134 0.068 Uiso 1 1 calc R . .
C13 C 0.0544(3) 0.4883(3) 0.34429(16) 0.0895(11) Uani 1 1 d . . .
H13A H 0.0849 0.4994 0.4008 0.134 Uiso 1 1 calc R . .
H13B H 0.0844 0.4301 0.3308 0.134 Uiso 1 1 calc R . .
H13C H -0.0253 0.4832 0.3297 0.134 Uiso 1 1 calc R . .
C14 C 0.0352(3) 0.5537(2) 0.21191(15) 0.0715(8) Uani 1 1 d . . .
H14A H 0.0542 0.6064 0.1840 0.107 Uiso 1 1 calc R . .
H14B H -0.0445 0.5489 0.1978 0.107 Uiso 1 1 calc R . .
H14C H 0.0645 0.4956 0.1975 0.107 Uiso 1 1 calc R . .
C15 C 0.4196(2) 0.73173(19) 0.47804(15) 0.0587(6) Uani 1 1 d . . .
H15A H 0.3607 0.7723 0.4857 0.070 Uiso 1 1 calc R . .
C16 C 0.5041(3) 0.7948(3) 0.4611(2) 0.0891(10) Uani 1 1 d . . .
H16A H 0.4699 0.8305 0.4131 0.134 Uiso 1 1 calc R . .
H16B H 0.5636 0.7566 0.4544 0.134 Uiso 1 1 calc R . .
H16C H 0.5335 0.8382 0.5050 0.134 Uiso 1 1 calc R . .
C17 C 0.4707(3) 0.6756(3) 0.55411(19) 0.0909(11) Uani 1 1 d . . .
H17A H 0.4144 0.6368 0.5648 0.136 Uiso 1 1 calc R . .
H17B H 0.5011 0.7190 0.5978 0.136 Uiso 1 1 calc R . .
H17C H 0.5290 0.6354 0.5481 0.136 Uiso 1 1 calc R . .
C18 C 0.0165(2) 0.72303(14) 0.58941(12) 0.0455(5) Uani 1 1 d . A .
C19 C 0.0705(2) 0.76253(16) 0.66298(14) 0.0556(6) Uani 1 1 d . . .
C20 C 0.0263(3) 0.7478(2) 0.72292(15) 0.0644(8) Uani 1 1 d . . .
H20A H 0.0610 0.7746 0.7729 0.077 Uiso 1 1 calc R . .
C21 C -0.0660(3) 0.6956(2) 0.71139(15) 0.0659(8) Uani 1 1 d . . .
H21A H -0.0958 0.6877 0.7530 0.079 Uiso 1 1 calc R . .
C22 C -0.1164(3) 0.65444(18) 0.63990(18) 0.0577(8) Uani 1 1 d . A .
H22A H -0.1794 0.6168 0.6331 0.069 Uiso 1 1 calc R . .
C23 C -0.0757(2) 0.66730(17) 0.57707(15) 0.0482(6) Uani 1 1 d . . .
C24 C 0.1770(3) 0.8152(2) 0.67789(19) 0.0717(9) Uani 1 1 d . . .
H24A H 0.1871 0.8272 0.6259 0.086 Uiso 1 1 calc R . .
C25 C 0.2706(3) 0.7574(3) 0.7243(3) 0.1115(14) Uani 1 1 d . . .
H25A H 0.2706 0.6977 0.6974 0.167 Uiso 1 1 calc R . .
H25B H 0.2641 0.7455 0.7762 0.167 Uiso 1 1 calc R . .
H25C H 0.3390 0.7908 0.7298 0.167 Uiso 1 1 calc R . .
C26 C 0.1753(5) 0.9119(3) 0.7174(3) 0.131(2) Uani 1 1 d . . .
H26A H 0.1133 0.9487 0.6852 0.197 Uiso 1 1 calc R . .
H26B H 0.2435 0.9454 0.7224 0.197 Uiso 1 1 calc R . .
H26C H 0.1682 0.9024 0.7694 0.197 Uiso 1 1 calc R . .
C27 C -0.1283(2) 0.6177(2) 0.49948(16) 0.0598(6) Uani 0.731(6) 1 d PD A 1
H27A H -0.0936 0.6441 0.4617 0.072 Uiso 0.731(6) 1 calc PR A 1
C28 C -0.1055(5) 0.5141(3) 0.5039(3) 0.0948(17) Uani 0.731(6) 1 d P A 1
H28A H -0.0294 0.5030 0.5358 0.142 Uiso 0.731(6) 1 calc PR A 1
H28B H -0.1177 0.4894 0.4510 0.142 Uiso 0.731(6) 1 calc PR A 1
H28C H -0.1544 0.4825 0.5278 0.142 Uiso 0.731(6) 1 calc PR A 1
C29 C -0.2524(5) 0.6372(6) 0.4646(4) 0.125(3) Uani 0.731(6) 1 d P A 1
H29A H -0.2681 0.7005 0.4792 0.187 Uiso 0.731(6) 1 calc PR A 1
H29B H -0.2929 0.5915 0.4852 0.187 Uiso 0.731(6) 1 calc PR A 1
H29C H -0.2746 0.6321 0.4074 0.187 Uiso 0.731(6) 1 calc PR A 1
C27' C -0.1283(2) 0.6177(2) 0.49948(16) 0.0598(6) Uani 0.269(6) 1 d PD A 2
H27B H -0.0669 0.6018 0.4790 0.072 Uiso 0.269(6) 1 calc PR A 2
C28' C -0.1737(14) 0.5297(10) 0.5118(9) 0.0948(17) Uani 0.269(6) 1 d P A 2
H28D H -0.1215 0.4970 0.5556 0.142 Uiso 0.269(6) 1 calc PR A 2
H28E H -0.1889 0.4915 0.4643 0.142 Uiso 0.269(6) 1 calc PR A 2
H28F H -0.2417 0.5406 0.5237 0.142 Uiso 0.269(6) 1 calc PR A 2
C29' C -0.1929(14) 0.6915(19) 0.4461(11) 0.125(3) Uani 0.269(6) 1 d P A 2
H29D H -0.1503 0.7496 0.4539 0.187 Uiso 0.269(6) 1 calc PR A 2
H29E H -0.2612 0.7026 0.4575 0.187 Uiso 0.269(6) 1 calc PR A 2
H29F H -0.2094 0.6710 0.3916 0.187 Uiso 0.269(6) 1 calc PR A 2
C30 C 0.23802(17) 0.46311(14) 0.58838(12) 0.0395(4) Uani 1 1 d . . .
C31 C 0.2715(2) 0.37227(15) 0.62314(14) 0.0512(6) Uani 1 1 d . . .
H31A H 0.2569 0.3248 0.5818 0.077 Uiso 1 1 calc R . .
H31B H 0.2304 0.3571 0.6589 0.077 Uiso 1 1 calc R . .
H31C H 0.3498 0.3733 0.6522 0.077 Uiso 1 1 calc R . .
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'
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
N3 Cu1 N2 130.78(7) . . ?
N3 Cu1 N1 130.10(7) . . ?
N2 Cu1 N1 99.04(6) . . ?
C2 N1 C6 122.91(15) . . ?
C2 N1 Cu1 120.04(12) . . ?
C6 N1 Cu1 116.98(11) . . ?
C4 N2 C18 119.34(16) . . ?
C4 N2 Cu1 122.19(14) . . ?
C18 N2 Cu1 118.46(12) . . ?
C30 N3 Cu1 176.12(18) . . ?
F2 C1 F3 106.3(2) . . ?
F2 C1 F1 105.43(19) . . ?
F3 C1 F1 105.6(2) . . ?
F2 C1 C2 113.36(19) . . ?
F3 C1 C2 113.76(18) . . ?
F1 C1 C2 111.73(19) . . ?
N1 C2 C3 125.64(18) . . ?
N1 C2 C1 119.09(17) . . ?
C3 C2 C1 115.27(18) . . ?
C2 C3 C4 129.6(2) . . ?
C2 C3 H3A 115.2 . . ?
C4 C3 H3A 115.2 . . ?
N2 C4 C3 123.4(2) . . ?
N2 C4 C5 119.8(2) . . ?
C3 C4 C5 116.8(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 121.46(19) . . ?
C11 C6 N1 119.46(17) . . ?
C7 C6 N1 118.75(18) . . ?
C8 C7 C6 118.1(2) . . ?
C8 C7 C12 121.0(2) . . ?
C6 C7 C12 120.86(19) . . ?
C9 C8 C7 121.7(2) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9A 120.0 . . ?
C10 C9 H9A 120.0 . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C6 C11 C10 117.4(2) . . ?
C6 C11 C15 121.3(2) . . ?
C10 C11 C15 121.2(2) . . ?
C7 C12 C13 110.8(2) . . ?
C7 C12 C14 113.6(2) . . ?
C13 C12 C14 109.98(19) . . ?
C7 C12 H12A 107.4 . . ?
C13 C12 H12A 107.4 . . ?
C14 C12 H12A 107.4 . . ?
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 113.0(2) . . ?
C11 C15 C17 109.0(2) . . ?
C16 C15 C17 110.8(2) . . ?
C11 C15 H15A 108.0 . . ?
C16 C15 H15A 108.0 . . ?
C17 C15 H15A 108.0 . . ?
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 . . ?
C23 C18 C19 121.6(2) . . ?
C23 C18 N2 119.4(2) . . ?
C19 C18 N2 118.9(2) . . ?
C20 C19 C18 118.0(3) . . ?
C20 C19 C24 120.7(3) . . ?
C18 C19 C24 121.2(2) . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.4(2) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C21 C22 C23 120.8(3) . . ?
C21 C22 H22A 119.6 . . ?
C23 C22 H22A 119.6 . . ?
C18 C23 C22 117.8(3) . . ?
C18 C23 C27 121.6(2) . . ?
C22 C23 C27 120.5(3) . . ?
C25 C24 C19 110.8(3) . . ?
C25 C24 C26 111.3(4) . . ?
C19 C24 C26 112.2(3) . . ?
C25 C24 H24A 107.4 . . ?
C19 C24 H24A 107.4 . . ?
C26 C24 H24A 107.4 . . ?
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 C23 112.7(3) . . ?
C28 C27 C29 111.0(4) . . ?
C23 C27 C29 113.1(3) . . ?
C28 C27 H27A 106.5 . . ?
C23 C27 H27A 106.5 . . ?
C29 C27 H27A 106.5 . . ?
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 . . ?
H28D C28' H28E 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
H29D C29' H29E 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
N3 C30 C31 179.5(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 N3 1.8656(16) . ?
Cu1 N2 1.9307(16) . ?
Cu1 N1 1.9431(14) . ?
F1 C1 1.338(3) . ?
F2 C1 1.318(3) . ?
F3 C1 1.322(3) . ?
N1 C2 1.325(2) . ?
N1 C6 1.426(2) . ?
N2 C4 1.315(3) . ?
N2 C18 1.430(3) . ?
N3 C30 1.137(2) . ?
C1 C2 1.528(3) . ?
C2 C3 1.378(3) . ?
C3 C4 1.403(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.518(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.397(3) . ?
C6 C7 1.400(3) . ?
C7 C8 1.389(3) . ?
C7 C12 1.514(4) . ?
C8 C9 1.351(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.382(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.400(4) . ?
C10 H10A 0.9500 . ?
C11 C15 1.504(3) . ?
C12 C13 1.519(4) . ?
C12 C14 1.531(3) . ?
C12 H12A 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 1.518(4) . ?
C15 C17 1.543(4) . ?
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 C23 1.389(4) . ?
C18 C19 1.405(3) . ?
C19 C20 1.387(3) . ?
C19 C24 1.515(4) . ?
C20 C21 1.364(5) . ?
C20 H20A 0.9500 . ?
C21 C22 1.377(5) . ?
C21 H21A 0.9500 . ?
C22 C23 1.402(4) . ?
C22 H22A 0.9500 . ?
C23 C27 1.521(4) . ?
C24 C25 1.482(5) . ?
C24 C26 1.557(5) . ?
C24 H24A 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 1.506(6) . ?
C27 C29 1.548(6) . ?
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 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 C31 1.446(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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
N3 Cu1 N1 C2 177.71(14) . . . . ?
N2 Cu1 N1 C2 0.81(16) . . . . ?
N3 Cu1 N1 C6 0.63(18) . . . . ?
N2 Cu1 N1 C6 -176.28(14) . . . . ?
N3 Cu1 N2 C4 -177.1(2) . . . . ?
N1 Cu1 N2 C4 -0.2(2) . . . . ?
N3 Cu1 N2 C18 2.2(2) . . . . ?
N1 Cu1 N2 C18 179.05(17) . . . . ?
N2 Cu1 N3 C30 96(2) . . . . ?
N1 Cu1 N3 C30 -80(2) . . . . ?
C6 N1 C2 C3 177.0(2) . . . . ?
Cu1 N1 C2 C3 0.1(3) . . . . ?
C6 N1 C2 C1 -3.0(3) . . . . ?
Cu1 N1 C2 C1 -179.95(16) . . . . ?
F2 C1 C2 N1 57.2(3) . . . . ?
F3 C1 C2 N1 178.7(2) . . . . ?
F1 C1 C2 N1 -61.8(3) . . . . ?
F2 C1 C2 C3 -122.9(2) . . . . ?
F3 C1 C2 C3 -1.4(3) . . . . ?
F1 C1 C2 C3 118.1(2) . . . . ?
N1 C2 C3 C4 -2.2(5) . . . . ?
C1 C2 C3 C4 177.9(3) . . . . ?
C18 N2 C4 C3 179.4(3) . . . . ?
Cu1 N2 C4 C3 -1.4(4) . . . . ?
C18 N2 C4 C5 0.1(5) . . . . ?
Cu1 N2 C4 C5 179.4(3) . . . . ?
C2 C3 C4 N2 2.9(5) . . . . ?
C2 C3 C4 C5 -177.9(4) . . . . ?
C2 N1 C6 C11 95.9(2) . . . . ?
Cu1 N1 C6 C11 -87.07(19) . . . . ?
C2 N1 C6 C7 -90.6(2) . . . . ?
Cu1 N1 C6 C7 86.39(18) . . . . ?
C11 C6 C7 C8 -1.5(3) . . . . ?
N1 C6 C7 C8 -174.86(17) . . . . ?
C11 C6 C7 C12 176.7(2) . . . . ?
N1 C6 C7 C12 3.3(3) . . . . ?
C6 C7 C8 C9 -1.0(3) . . . . ?
C12 C7 C8 C9 -179.2(2) . . . . ?
C7 C8 C9 C10 2.0(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C7 C6 C11 C10 2.9(3) . . . . ?
N1 C6 C11 C10 176.14(19) . . . . ?
C7 C6 C11 C15 -174.8(2) . . . . ?
N1 C6 C11 C15 -1.5(3) . . . . ?
C9 C10 C11 C6 -1.8(4) . . . . ?
C9 C10 C11 C15 175.8(2) . . . . ?
C8 C7 C12 C13 81.6(3) . . . . ?
C6 C7 C12 C13 -96.5(2) . . . . ?
C8 C7 C12 C14 -42.7(3) . . . . ?
C6 C7 C12 C14 139.1(2) . . . . ?
C6 C11 C15 C16 -132.4(3) . . . . ?
C10 C11 C15 C16 50.1(3) . . . . ?
C6 C11 C15 C17 104.0(3) . . . . ?
C10 C11 C15 C17 -73.5(3) . . . . ?
C4 N2 C18 C23 93.9(3) . . . . ?
Cu1 N2 C18 C23 -85.3(2) . . . . ?
C4 N2 C18 C19 -88.2(3) . . . . ?
Cu1 N2 C18 C19 92.5(2) . . . . ?
C23 C18 C19 C20 -2.8(3) . . . . ?
N2 C18 C19 C20 179.41(18) . . . . ?
C23 C18 C19 C24 173.9(2) . . . . ?
N2 C18 C19 C24 -3.9(3) . . . . ?
C18 C19 C20 C21 0.8(3) . . . . ?
C24 C19 C20 C21 -175.9(2) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C20 C21 C22 C23 -1.7(4) . . . . ?
C19 C18 C23 C22 2.5(3) . . . . ?
N2 C18 C23 C22 -179.73(18) . . . . ?
C19 C18 C23 C27 -174.6(2) . . . . ?
N2 C18 C23 C27 3.2(3) . . . . ?
C21 C22 C23 C18 -0.2(3) . . . . ?
C21 C22 C23 C27 176.9(2) . . . . ?
C20 C19 C24 C25 72.5(4) . . . . ?
C18 C19 C24 C25 -104.2(3) . . . . ?
C20 C19 C24 C26 -52.6(4) . . . . ?
C18 C19 C24 C26 130.7(3) . . . . ?
C18 C23 C27 C28 105.4(4) . . . . ?
C22 C23 C27 C28 -71.6(4) . . . . ?
C18 C23 C27 C29 -127.7(4) . . . . ?
C22 C23 C27 C29 55.3(5) . . . . ?
Cu1 N3 C30 C31 29(32) . . . . ?
