#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:41:08 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179759 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/55/7005565.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_7005565
loop_
_publ_author_name
'Petrovic, Dejan'
'Bannenberg, Thomas'
'Randoll, Sören'
'Jones, Peter G.'
'Tamm, Matthias'
_publ_section_title
;
 Synthesis and reactivity of copper(I) complexes containing a
 bis(imidazolin-2-imine) pincer ligand.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2812
_journal_page_last               2822
_journal_paper_doi               10.1039/b703183a
_journal_year                    2007
_chemical_formula_moiety         'C29 H47 Cl Cu N7, C F3 O3 S'
_chemical_formula_sum            'C30 H47 Cl Cu F3 N7 O3 S'
_chemical_formula_weight         741.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_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
_cell_angle_beta                 105.9805(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8950(4)
_cell_length_b                   8.7368(2)
_cell_length_c                   24.0711(6)
_cell_measurement_reflns_used    2992
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      1.76
_cell_volume                     3617.96(15)
_computing_cell_refinement       'DENZO (Nonius, 2001b)'
_computing_data_collection       'Kappa-CCD Control Software (Nonius, 2001a)'
_computing_data_reduction        'DENZO (Nonius, 2001b)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1998)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      173
_diffrn_detector                 ' CCD plate '
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Nonius κ-CCD diffractometer'
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9718
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'applied during the scaling procedure by DENZO; Nonius, 2001b'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.230
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.465(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    'rigid methyls, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6063
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0406
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0384P)²+6.0155P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0916
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                5530
_reflns_number_total             6063
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b703183a.txt
_cod_data_source_block           dpet3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7005565
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
Cu Cu Uani 0.40781(2) 0.31084(4) 0.19935(2) 1.000 0.0229(1) . .
Cl Cl Uani 0.31151(6) 0.14588(12) 0.19341(5) 1.000 0.0387(3) . .
N1 N Uani 0.50666(16) 0.4179(3) 0.21140(13) 1.000 0.0223(9) . .
N2 N Uani 0.40877(17) 0.4211(4) 0.27084(13) 1.000 0.0281(10) . .
N3 N Uani 0.42930(17) 0.2641(4) 0.12443(14) 1.000 0.0263(10) . .
N4 N Uani 0.37759(19) 0.2736(4) 0.34878(14) 1.000 0.0303(10) . .
N5 N Uani 0.29460(18) 0.4477(4) 0.30440(13) 1.000 0.0273(9) . .
N6 N Uani 0.40079(19) 0.0026(3) 0.08749(14) 1.000 0.0312(10) . .
N7 N Uani 0.32632(19) 0.1895(4) 0.04125(14) 1.000 0.0289(10) . .
C1 C Uani 0.5327(2) 0.5010(4) 0.25876(16) 1.000 0.0296(11) . .
C2 C Uani 0.6024(2) 0.5810(5) 0.26886(18) 1.000 0.0351(14) . .
C3 C Uani 0.6437(2) 0.5691(5) 0.22792(19) 1.000 0.0360(12) . .
C4 C Uani 0.6153(2) 0.4823(4) 0.17874(18) 1.000 0.0308(11) . .
C5 C Uani 0.5452(2) 0.4054(4) 0.17086(16) 1.000 0.0251(11) . .
C6 C Uani 0.4805(2) 0.5038(6) 0.29847(18) 1.000 0.0392(14) . .
C7 C Uani 0.5054(2) 0.3102(5) 0.11959(18) 1.000 0.0314(12) . .
C8 C Uani 0.3645(2) 0.3839(4) 0.30631(16) 1.000 0.0251(11) . .
C9 C Uani 0.3160(3) 0.2750(5) 0.37312(18) 1.000 0.0367(14) . .
C10 C Uani 0.2646(2) 0.3789(5) 0.34556(18) 1.000 0.0342(12) . .
C11 C Uani 0.3895(2) 0.1592(4) 0.08705(16) 1.000 0.0254(11) . .
C12 C Uani 0.3441(3) -0.0598(5) 0.04224(18) 1.000 0.0389(12) . .
C13 C Uani 0.2983(2) 0.0527(5) 0.01469(19) 1.000 0.0385(12) . .
C14 C Uani 0.4438(3) 0.1633(5) 0.37060(19) 1.000 0.0404(16) . .
C15 C Uani 0.4088(4) 0.0098(7) 0.3827(4) 1.000 0.099(3) . .
C16 C Uani 0.4950(3) 0.2214(7) 0.4271(2) 1.000 0.0602(19) . .
C17 C Uani 0.4900(5) 0.1364(10) 0.3281(3) 1.000 0.102(3) . .
C18 C Uani 0.2556(2) 0.5792(5) 0.26687(19) 1.000 0.0347(12) . .
C19 C Uani 0.3107(4) 0.7126(6) 0.2747(3) 1.000 0.075(2) . .
C20 C Uani 0.1845(3) 0.6291(6) 0.2860(2) 1.000 0.0574(17) . .
C21 C Uani 0.2296(3) 0.5281(6) 0.2046(2) 1.000 0.0578(17) . .
C22 C Uani 0.4592(3) -0.0977(5) 0.12792(19) 1.000 0.0408(14) . .
C23 C Uani 0.5193(4) -0.1416(8) 0.0965(3) 1.000 0.082(3) . .
C24 C Uani 0.4149(4) -0.2363(7) 0.1414(3) 1.000 0.088(2) . .
C25 C Uani 0.4980(3) -0.0231(5) 0.1850(2) 1.000 0.0497(17) . .
C26 C Uani 0.2905(3) 0.3417(4) 0.02148(18) 1.000 0.0337(12) . .
C27 C Uani 0.2585(4) 0.4127(7) 0.0677(2) 1.000 0.065(2) . .
C28 C Uani 0.3522(3) 0.4476(6) 0.0086(3) 1.000 0.0584(19) . .
C29 C Uani 0.2265(4) 0.3219(6) -0.0336(3) 1.000 0.0698(19) . .
S S Uani 0.13788(6) 0.20789(11) 0.43157(4) 1.000 0.0305(3) . .
F1 F Uani 0.0715(3) 0.3375(5) 0.50320(17) 1.000 0.1030(19) . .
F2 F Uani 0.1097(3) 0.1071(6) 0.5254(2) 1.000 0.127(2) . .
F3 F Uani 0.0088(2) 0.1525(5) 0.4567(3) 1.000 0.122(2) . .
O1 O Uani 0.13993(19) 0.0507(3) 0.41403(14) 1.000 0.0467(10) . .
O2 O Uani 0.0960(2) 0.3103(4) 0.38711(14) 1.000 0.0507(11) . .
O3 O Uani 0.21077(19) 0.2648(4) 0.46546(16) 1.000 0.0515(11) . .
C30 C Uani 0.0799(4) 0.2003(7) 0.4822(3) 1.000 0.069(3) . .
H2 H Uiso 0.62120 0.64160 0.30260 1.000 0.0420 calc R
H3 H Uiso 0.69180 0.62120 0.23380 1.000 0.0430 calc R
H4 H Uiso 0.64340 0.47530 0.15060 1.000 0.0370 calc R
H6A H Uiso 0.50700 0.45470 0.33580 1.000 0.0470 calc R
H6B H Uiso 0.46830 0.61090 0.30620 1.000 0.0470 calc R
H7A H Uiso 0.49950 0.37000 0.08370 1.000 0.0370 calc R
H7B H Uiso 0.53700 0.21840 0.11770 1.000 0.0370 calc R
H9 H Uiso 0.31120 0.21250 0.40420 1.000 0.0440 calc R
H10 H Uiso 0.21620 0.40160 0.35280 1.000 0.0410 calc R
H12 H Uiso 0.33870 -0.16520 0.03240 1.000 0.0470 calc R
H13 H Uiso 0.25400 0.04080 -0.01760 1.000 0.0460 calc R
H15A H Uiso 0.37120 -0.02630 0.34740 1.000 0.1480 calc R
H15B H Uiso 0.38250 0.02410 0.41310 1.000 0.1480 calc R
H15C H Uiso 0.45040 -0.06600 0.39540 1.000 0.1480 calc R
H16A H Uiso 0.46360 0.23900 0.45400 1.000 0.0900 calc R
H16B H Uiso 0.51950 0.31760 0.42060 1.000 0.0900 calc R
H16C H Uiso 0.53530 0.14540 0.44340 1.000 0.0900 calc R
H17A H Uiso 0.45490 0.10720 0.29060 1.000 0.1520 calc R
H17B H Uiso 0.52760 0.05400 0.34220 1.000 0.1520 calc R
H17C H Uiso 0.51780 0.23030 0.32360 1.000 0.1520 calc R
H19A H Uiso 0.35300 0.68800 0.25750 1.000 0.1120 calc R
H19B H Uiso 0.33240 0.73350 0.31600 1.000 0.1120 calc R
H19C H Uiso 0.28270 0.80310 0.25560 1.000 0.1120 calc R
H20A H Uiso 0.14670 0.54530 0.27950 1.000 0.0860 calc R
H20B H Uiso 0.16070 0.71890 0.26360 1.000 0.0860 calc R
H20C H Uiso 0.20060 0.65510 0.32720 1.000 0.0860 calc R
H21A H Uiso 0.19380 0.44150 0.20090 1.000 0.0870 calc R
H21B H Uiso 0.27500 0.49670 0.19210 1.000 0.0870 calc R
H21C H Uiso 0.20320 0.61280 0.18030 1.000 0.0870 calc R
H23A H Uiso 0.49280 -0.18180 0.05810 1.000 0.1240 calc R
H23B H Uiso 0.55400 -0.22020 0.11880 1.000 0.1240 calc R
H23C H Uiso 0.54970 -0.05110 0.09250 1.000 0.1240 calc R
H24A H Uiso 0.40580 -0.30960 0.10940 1.000 0.1310 calc R
H24B H Uiso 0.36500 -0.20280 0.14650 1.000 0.1310 calc R
H24C H Uiso 0.44570 -0.28540 0.17700 1.000 0.1310 calc R
H25A H Uiso 0.45870 0.00390 0.20470 1.000 0.0750 calc R
H25B H Uiso 0.52510 0.06970 0.17830 1.000 0.0750 calc R
H25C H Uiso 0.53550 -0.09430 0.20910 1.000 0.0750 calc R
H27A H Uiso 0.30070 0.42570 0.10330 1.000 0.0980 calc R
H27B H Uiso 0.21850 0.34550 0.07530 1.000 0.0980 calc R
H27C H Uiso 0.23560 0.51260 0.05450 1.000 0.0980 calc R
H28A H Uiso 0.37660 0.39650 -0.01820 1.000 0.0870 calc R
H28B H Uiso 0.39200 0.47100 0.04460 1.000 0.0870 calc R
H28C H Uiso 0.32760 0.54280 -0.00880 1.000 0.0870 calc R
H29A H Uiso 0.24830 0.28190 -0.06380 1.000 0.1050 calc R
H29B H Uiso 0.20180 0.42100 -0.04580 1.000 0.1050 calc R
H29C H Uiso 0.18780 0.24990 -0.02710 1.000 0.1050 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
C C 0.0033 0.0016 '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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl Cu N1 167.57(9) . . . yes
Cl Cu N2 101.17(10) . . . yes
Cl Cu N3 98.56(10) . . . yes
N1 Cu N2 81.14(13) . . . yes
N1 Cu N3 80.76(13) . . . yes
N2 Cu N3 159.53(14) . . . yes
O2 S O3 114.6(2) . . . yes
O2 S C30 104.3(3) . . . yes
O3 S C30 103.4(3) . . . yes
O1 S C30 103.2(2) . . . yes
O1 S O2 115.2(2) . . . yes
O1 S O3 114.1(2) . . . yes
C1 N1 C5 122.7(3) . . . yes
Cu N1 C1 118.8(2) . . . yes
Cu N1 C5 118.6(2) . . . yes
Cu N2 C6 115.8(2) . . . yes
Cu N2 C8 124.6(3) . . . yes
C6 N2 C8 115.1(3) . . . yes
Cu N3 C7 115.8(3) . . . yes
C7 N3 C11 118.1(3) . . . yes
Cu N3 C11 123.3(3) . . . yes
C9 N4 C14 120.0(3) . . . yes
C8 N4 C9 108.4(3) . . . yes
C8 N4 C14 131.6(3) . . . yes
C8 N5 C10 109.4(3) . . . yes
C8 N5 C18 127.1(3) . . . yes
C10 N5 C18 123.5(3) . . . yes
C11 N6 C12 108.1(3) . . . yes
C11 N6 C22 131.1(3) . . . yes
C12 N6 C22 120.7(3) . . . yes
C11 N7 C26 127.9(3) . . . yes
C11 N7 C13 108.6(3) . . . yes
C13 N7 C26 123.5(3) . . . yes
N1 C1 C2 120.8(3) . . . yes
N1 C1 C6 115.0(3) . . . yes
C2 C1 C6 124.2(4) . . . no
C1 C2 C3 117.7(4) . . . no
C2 C3 C4 120.5(4) . . . no
C3 C4 C5 119.2(4) . . . no
N1 C5 C4 119.1(3) . . . yes
N1 C5 C7 114.9(3) . . . yes
C4 C5 C7 126.0(3) . . . no
N2 C6 C1 108.8(3) . . . yes
N3 C7 C5 109.4(3) . . . yes
N4 C8 N5 106.2(3) . . . yes
N2 C8 N4 128.8(3) . . . yes
N2 C8 N5 125.0(3) . . . yes
N4 C9 C10 108.5(4) . . . yes
N5 C10 C9 107.5(4) . . . yes
N3 C11 N7 125.1(3) . . . yes
N6 C11 N7 106.5(3) . . . yes
N3 C11 N6 128.4(3) . . . yes
N6 C12 C13 108.6(4) . . . yes
N7 C13 C12 108.2(4) . . . yes
N4 C14 C17 113.0(4) . . . yes
C15 C14 C16 107.5(5) . . . no
N4 C14 C16 108.9(4) . . . yes
N4 C14 C15 107.5(5) . . . yes
C15 C14 C17 108.8(5) . . . no
C16 C14 C17 110.9(5) . . . no
C19 C18 C21 111.5(4) . . . no
N5 C18 C19 109.6(4) . . . yes
N5 C18 C20 108.8(3) . . . yes
N5 C18 C21 109.6(4) . . . yes
C19 C18 C20 108.2(4) . . . no
C20 C18 C21 109.2(4) . . . no
C24 C22 C25 106.5(4) . . . no
N6 C22 C24 106.9(4) . . . yes
N6 C22 C23 106.6(4) . . . yes
C23 C22 C25 110.5(5) . . . no
N6 C22 C25 113.8(4) . . . yes
C23 C22 C24 112.6(5) . . . no
N7 C26 C27 110.2(4) . . . yes
C27 C26 C28 109.8(4) . . . no
N7 C26 C28 109.3(4) . . . yes
N7 C26 C29 109.5(3) . . . yes
C27 C26 C29 110.1(5) . . . no
C28 C26 C29 107.9(4) . . . no
C3 C2 H2 121.00 . . . no
C1 C2 H2 121.00 . . . no
C2 C3 H3 120.00 . . . no
C4 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C1 C6 H6B 110.00 . . . no
H6A C6 H6B 108.00 . . . no
C1 C6 H6A 110.00 . . . no
N2 C6 H6A 110.00 . . . no
N2 C6 H6B 110.00 . . . no
C5 C7 H7A 110.00 . . . no
N3 C7 H7A 110.00 . . . no
N3 C7 H7B 110.00 . . . no
C5 C7 H7B 110.00 . . . no
H7A C7 H7B 108.00 . . . no
C10 C9 H9 126.00 . . . no
N4 C9 H9 126.00 . . . no
C9 C10 H10 126.00 . . . no
N5 C10 H10 126.00 . . . no
N6 C12 H12 126.00 . . . no
C13 C12 H12 126.00 . . . no
C12 C13 H13 126.00 . . . no
N7 C13 H13 126.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15A 110.00 . . . no
H15A C15 H15C 110.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C14 C16 H16C 109.00 . . . no
C14 C16 H16A 109.00 . . . no
C14 C16 H16B 109.00 . . . no
H16B C16 H16C 109.00 . . . no
H16A C16 H16B 110.00 . . . no
H16A C16 H16C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C14 C17 H17C 110.00 . . . no
C14 C17 H17A 110.00 . . . no
C14 C17 H17B 109.00 . . . no
C18 C19 H19A 109.00 . . . no
H19A C19 H19B 109.00 . . . no
C18 C19 H19B 110.00 . . . no
C18 C19 H19C 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
C18 C20 H20B 109.00 . . . no
C18 C20 H20A 109.00 . . . no
H20A C20 H20B 110.00 . . . no
H20A C20 H20C 109.00 . . . no
C18 C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C18 C21 H21C 110.00 . . . no
H21A C21 H21B 109.00 . . . no
C18 C21 H21A 110.00 . . . no
C18 C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H23A C23 H23C 110.00 . . . no
C22 C23 H23A 109.00 . . . no
C22 C23 H23B 109.00 . . . no
C22 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23B C23 H23C 110.00 . . . no
H24A C24 H24C 109.00 . . . no
C22 C24 H24B 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C22 C24 H24A 110.00 . . . no
C22 C24 H24C 109.00 . . . no
H24A C24 H24B 110.00 . . . no
C22 C25 H25B 109.00 . . . no
C22 C25 H25A 109.00 . . . no
H25A C25 H25C 109.00 . . . no
C22 C25 H25C 110.00 . . . no
H25A C25 H25B 110.00 . . . no
H25B C25 H25C 109.00 . . . no
C26 C27 H27C 110.00 . . . no
C26 C27 H27A 109.00 . . . no
C26 C27 H27B 110.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 110.00 . . . no
C26 C28 H28A 109.00 . . . no
C26 C28 H28B 110.00 . . . no
C26 C28 H28C 110.00 . . . no
H28B C28 H28C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
C26 C29 H29A 109.00 . . . no
C26 C29 H29B 109.00 . . . no
C26 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
S C30 F1 111.8(5) . . . yes
S C30 F2 111.9(5) . . . yes
S C30 F3 110.9(5) . . . yes
F1 C30 F2 108.8(6) . . . yes
F1 C30 F3 105.5(6) . . . yes
F2 C30 F3 107.6(6) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu Cl 2.2207(12) . . yes
Cu N1 1.951(3) . . yes
Cu N2 1.968(3) . . yes
Cu N3 1.987(3) . . yes
S O1 1.440(3) . . yes
S O2 1.437(4) . . yes
S O3 1.424(4) . . yes
S C30 1.806(7) . . yes
F1 C30 1.325(8) . . yes
F2 C30 1.313(8) . . yes
F3 C30 1.319(9) . . yes
N1 C1 1.323(5) . . yes
N1 C5 1.346(5) . . yes
N2 C6 1.464(5) . . yes
N2 C8 1.355(5) . . yes
N3 C7 1.455(5) . . yes
N3 C11 1.343(5) . . yes
N4 C8 1.377(5) . . yes
N4 C9 1.383(6) . . yes
N4 C14 1.505(6) . . yes
N5 C8 1.359(5) . . yes
N5 C10 1.387(5) . . yes
N5 C18 1.509(5) . . yes
N6 C22 1.499(6) . . yes
N6 C11 1.383(4) . . yes
N6 C12 1.380(6) . . yes
N7 C11 1.370(5) . . yes
N7 C13 1.383(6) . . yes
N7 C26 1.496(5) . . yes
C1 C2 1.392(5) . . no
C1 C6 1.510(5) . . no
C2 C3 1.389(6) . . no
C3 C4 1.380(6) . . no
C4 C5 1.389(5) . . no
C5 C7 1.496(6) . . no
C9 C10 1.332(6) . . no
C12 C13 1.334(6) . . no
C14 C16 1.504(7) . . no
C14 C17 1.500(10) . . no
C14 C15 1.542(8) . . no
C18 C21 1.510(6) . . no
C18 C20 1.531(7) . . no
C18 C19 1.505(7) . . no
C22 C23 1.524(9) . . no
C22 C24 1.530(8) . . no
C22 C25 1.507(6) . . no
C26 C27 1.517(7) . . no
C26 C28 1.536(7) . . no
C26 C29 1.504(8) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C6 H6A 0.9900 . . no
C6 H6B 0.9900 . . no
C7 H7B 0.9900 . . no
C7 H7A 0.9900 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13 0.9500 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C25 H25C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
