#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/55/7015571.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_7015571
loop_
_publ_author_name
'Cooper, Christine J.'
'Jones, Matthew D.'
'Brayshaw, Simon K.'
'Sonnex, Benjamin'
'Russell, Mark L.'
'Mahon, Mary F.'
'Allan, David R.'
_publ_section_title
;
 When is an imine not an imine? Unusual reactivity of a series of
 Cu(II) imine-pyridine complexes and their exploitation for the Henry
 reaction.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3677
_journal_page_last               3682
_journal_paper_doi               10.1039/c0dt01740j
_journal_volume                  40
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C21 H22.5 Cu F6 N4 O6.5 S2'
_chemical_formula_weight         676.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.6200(10)
_cell_angle_beta                 101.1990(10)
_cell_angle_gamma                93.6650(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8900(2)
_cell_length_b                   11.4790(3)
_cell_length_c                   15.4820(5)
_cell_measurement_reflns_used    30643
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.51
_cell_volume                     1424.81(7)
_computing_cell_refinement       'HKL Scalepack (Otwinski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo & Scalepack (Otwinski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
;
SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. ,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
(1999) J. Appl. Cryst. 32, 115-119.
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'nonius kappa ccd'
_diffrn_measurement_method       ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0757
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            26438
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             687
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.219
_refine_diff_density_min         -0.504
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         12251
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0585
_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)+(0.0719P)²+1.4966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1559
_reflns_number_gt                8863
_reflns_number_total             12251
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01740j.txt
_cod_data_source_block           MeOCH2CH2OH
_cod_original_cell_volume        1424.80(7)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C21 H22.50 Cu F6 N4 O6.50 S2'
_cod_database_code               7015571
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
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 0.51035(8) 0.32729(7) 0.85871(6) 0.0308(3) Uani 1 1 d . . .
S1 S 0.2753(3) 0.1246(2) 0.92617(18) 0.0326(5) Uani 1 1 d . . .
F1 F 0.1855(10) -0.0019(8) 0.7414(5) 0.077(2) Uani 1 1 d . . .
O1 O 0.4142(8) 0.1768(6) 0.9100(5) 0.0414(17) Uani 1 1 d . . .
N1 N 0.3017(9) 0.3813(7) 0.8366(6) 0.0329(19) Uani 1 1 d . . .
C1 C 0.2294(12) 0.4600(9) 0.8993(7) 0.035(2) Uani 1 1 d . . .
H1 H 0.2799 0.4961 0.9652 0.042 Uiso 1 1 calc R . .
Cu2 Cu 0.10382(8) 0.28862(7) 0.28999(5) 0.0313(3) Uani 1 1 d . . .
S2 S 0.5805(3) 0.5321(2) 0.74003(17) 0.0335(5) Uani 1 1 d . . .
F2 F 0.3251(8) -0.0980(6) 0.8141(6) 0.072(2) Uani 1 1 d . . .
O2 O 0.1461(8) 0.1901(7) 0.9185(6) 0.0435(17) Uani 1 1 d . . .
N2 N 0.6566(9) 0.4234(8) 0.9899(6) 0.0332(19) Uani 1 1 d . . .
C2 C 0.0813(11) 0.4901(9) 0.8699(7) 0.039(2) Uani 1 1 d . . .
H2 H 0.0355 0.5487 0.9148 0.047 Uiso 1 1 calc R . .
S3 S 0.3434(3) 0.4891(2) 0.22282(18) 0.0348(6) Uani 1 1 d . . .
F3 F 0.0893(9) -0.0921(6) 0.8241(6) 0.071(2) Uani 1 1 d . . .
O3 O 0.3027(8) 0.0877(7) 1.0069(5) 0.0420(16) Uani 1 1 d . . .
N3 N 0.6875(9) 0.2391(7) 0.8392(5) 0.0297(16) Uani 1 1 d . . .
C3 C 0.0034(11) 0.4322(9) 0.7733(8) 0.039(2) Uani 1 1 d . . .
H3 H -0.0953 0.4513 0.7507 0.047 Uiso 1 1 calc R . .
S4 S 0.0303(3) 0.0906(2) 0.41259(17) 0.0344(5) Uani 1 1 d . . .
F4 F 0.6112(11) 0.7308(8) 0.6980(7) 0.096(3) Uani 1 1 d . . .
O4 O 0.6353(8) 0.5099(7) 0.8253(5) 0.0469(19) Uani 1 1 d . . .
N4 N 0.4394(9) 0.2295(7) 0.7201(6) 0.0337(17) Uani 1 1 d . . .
C4 C 0.0745(12) 0.3475(9) 0.7132(8) 0.037(2) Uani 1 1 d . . .
H4 H 0.0214 0.3030 0.6482 0.045 Uiso 1 1 calc R . .
F5 F 0.6173(11) 0.7715(6) 0.8451(6) 0.087(2) Uani 1 1 d . . .
O5 O 0.4182(8) 0.5313(8) 0.7132(6) 0.060(2) Uani 1 1 d . . .
N5 N -0.0405(9) 0.1927(7) 0.1587(5) 0.0282(17) Uani 1 1 d . . .
C5 C 0.2213(10) 0.3247(9) 0.7441(7) 0.029(2) Uani 1 1 d . . .
F6 F 0.8108(10) 0.7128(8) 0.7899(7) 0.096(3) Uani 1 1 d . . .
O6 O 0.6479(10) 0.4617(7) 0.6622(6) 0.053(2) Uani 1 1 d . . .
N6 N 0.3138(9) 0.2283(7) 0.3106(5) 0.0299(17) Uani 1 1 d . . .
C6 C 0.3058(11) 0.2415(8) 0.6790(7) 0.0323(18) Uani 1 1 d . . .
H6 H 0.2643 0.2003 0.6121 0.039 Uiso 1 1 calc R . .
F7 F 0.5361(8) 0.6968(6) 0.3185(5) 0.0660(19) Uani 1 1 d . . .
O7 O 0.3201(9) 0.5240(7) 0.1427(6) 0.0482(18) Uani 1 1 d . . .
N7 N 0.1888(9) 0.4066(7) 0.4219(5) 0.0315(16) Uani 1 1 d . . .
C7 C 0.5572(7) 0.1618(6) 0.6740(5) 0.0343(14) Uani 1 1 d . . .
H7 H 0.6234 0.2251 0.6618 0.041 Uiso 1 1 calc R . .
F8 F 0.2986(10) 0.7161(7) 0.3245(6) 0.076(2) Uani 1 1 d . . .
O8 O 0.4700(8) 0.4179(6) 0.2337(6) 0.0495(19) Uani 1 1 d . . .
N8 N -0.0855(9) 0.3594(7) 0.3158(6) 0.0320(17) Uani 1 1 d . . .
C8 C 0.5018(12) 0.0521(9) 0.5815(8) 0.046(3) Uani 1 1 d . . .
H8A H 0.4402 0.0797 0.5340 0.055 Uiso 1 1 calc R . .
H8B H 0.4341 -0.0130 0.5898 0.055 Uiso 1 1 calc R . .
F9 F 0.4346(8) 0.6265(7) 0.4068(5) 0.0631(18) Uani 1 1 d . . .
O9 O 0.1998(8) 0.4422(6) 0.2399(5) 0.0396(17) Uani 1 1 d . . .
C9 C 0.6392(9) -0.0044(8) 0.5456(5) 0.0452(17) Uani 1 1 d . . .
H9A H 0.6993 0.0575 0.5297 0.054 Uiso 1 1 calc R . .
H9B H 0.6005 -0.0813 0.4864 0.054 Uiso 1 1 calc R . .
F10 F 0.0241(11) -0.1527(7) 0.3120(7) 0.086(2) Uani 1 1 d . . .
O10 O -0.0236(9) 0.1044(7) 0.3236(5) 0.0474(18) Uani 1 1 d . . .
C10 C 0.7471(11) -0.0394(9) 0.6211(7) 0.052(2) Uani 1 1 d . . .
H10A H 0.6907 -0.1084 0.6316 0.063 Uiso 1 1 calc R . .
H10B H 0.8383 -0.0704 0.5971 0.063 Uiso 1 1 calc R . .
F11 F -0.1916(9) -0.1003(6) 0.3524(6) 0.080(2) Uani 1 1 d . . .
O11 O -0.0471(9) 0.1542(7) 0.4864(5) 0.0476(17) Uani 1 1 d . . .
C11 C 0.8019(12) 0.0761(9) 0.7166(8) 0.038(2) Uani 1 1 d . . .
H11A H 0.8643 0.0508 0.7653 0.045 Uiso 1 1 calc R . .
H11B H 0.8674 0.1423 0.7083 0.045 Uiso 1 1 calc R . .
F12 F 0.0063(12) -0.1074(8) 0.4556(6) 0.101(3) Uani 1 1 d . . .
O12 O 0.1965(9) 0.1053(8) 0.4434(5) 0.0526(18) Uani 1 1 d . . .
C12 C 0.6599(8) 0.1276(7) 0.7493(5) 0.0349(15) Uani 1 1 d . . .
H12 H 0.5978 0.0581 0.7573 0.042 Uiso 1 1 calc R . .
C13 C 0.8126(11) 0.2832(8) 0.9021(7) 0.0296(19) Uani 1 1 d . . .
H13 H 0.9067 0.2512 0.8928 0.036 Uiso 1 1 calc R . .
C14 C 0.8036(11) 0.3907(8) 0.9938(7) 0.031(2) Uani 1 1 d . . .
C15 C 0.9224(11) 0.4433(9) 1.0683(7) 0.034(2) Uani 1 1 d . . .
H15 H 1.0200 0.4146 1.0662 0.041 Uiso 1 1 calc R . .
C16 C 0.9042(13) 0.5401(11) 1.1493(9) 0.052(3) Uani 1 1 d . . .
H16 H 0.9893 0.5846 1.2020 0.062 Uiso 1 1 calc R . .
C17 C 0.7474(13) 0.5704(11) 1.1498(8) 0.045(3) Uani 1 1 d . . .
H17 H 0.7236 0.6285 1.2057 0.054 Uiso 1 1 calc R . .
C18 C 0.6365(12) 0.5123(10) 1.0670(7) 0.037(2) Uani 1 1 d . . .
H18 H 0.5371 0.5384 1.0652 0.044 Uiso 1 1 calc R . .
C19 C 0.2177(14) -0.0242(11) 0.8220(9) 0.056(3) Uani 1 1 d . . .
C20 C 0.6614(17) 0.7019(10) 0.7734(10) 0.057(3) Uani 1 1 d . . .
C21 C -0.0131(12) 0.1120(9) 0.0797(7) 0.037(2) Uani 1 1 d . . .
H21 H 0.0896 0.0950 0.0777 0.044 Uiso 1 1 calc R . .
C22 C -0.1370(12) 0.0492(10) -0.0036(8) 0.042(2) Uani 1 1 d . . .
H22 H -0.1181 -0.0142 -0.0589 0.050 Uiso 1 1 calc R . .
C23 C -0.2761(11) 0.0797(8) -0.0029(6) 0.033(2) Uani 1 1 d . . .
H23 H -0.3559 0.0419 -0.0597 0.039 Uiso 1 1 calc R . .
C24 C -0.3102(12) 0.1650(9) 0.0775(8) 0.039(2) Uani 1 1 d . . .
H24 H -0.4128 0.1834 0.0780 0.047 Uiso 1 1 calc R . .
C25 C -0.1849(11) 0.2254(9) 0.1612(7) 0.033(2) Uani 1 1 d . . .
C26 C -0.2067(11) 0.3148(9) 0.2470(8) 0.036(2) Uani 1 1 d . . .
H26 H -0.3048 0.3404 0.2535 0.043 Uiso 1 1 calc R . .
C27 C -0.0737(8) 0.4432(7) 0.4166(5) 0.0342(15) Uani 1 1 d . . .
H27 H -0.0947 0.3871 0.4506 0.041 Uiso 1 1 calc R . .
C28 C -0.1854(13) 0.5397(10) 0.4350(8) 0.040(3) Uani 1 1 d . . .
H28A H -0.1702 0.5964 0.4012 0.048 Uiso 1 1 calc R . .
H28B H -0.2935 0.4955 0.4100 0.048 Uiso 1 1 calc R . .
C29 C -0.1577(10) 0.6172(8) 0.5408(6) 0.047(2) Uani 1 1 d . . .
H29A H -0.2218 0.6863 0.5510 0.056 Uiso 1 1 calc R . .
H29B H -0.1916 0.5626 0.5723 0.056 Uiso 1 1 calc R . .
C30 C 0.0089(10) 0.6734(7) 0.5867(6) 0.0505(19) Uani 1 1 d . . .
H30A H 0.0205 0.7152 0.6567 0.061 Uiso 1 1 calc R . .
H30B H 0.0366 0.7397 0.5635 0.061 Uiso 1 1 calc R . .
C31 C 0.1246(12) 0.5772(8) 0.5675(6) 0.036(2) Uani 1 1 d . . .
H31A H 0.2325 0.6219 0.5937 0.043 Uiso 1 1 calc R . .
H31B H 0.1091 0.5171 0.5983 0.043 Uiso 1 1 calc R . .
C32 C 0.0945(7) 0.5060(6) 0.4588(5) 0.0354(14) Uani 1 1 d . . .
H32 H 0.1121 0.5705 0.4312 0.042 Uiso 1 1 calc R . .
C33 C 0.3211(11) 0.3953(8) 0.4620(6) 0.0325(19) Uani 1 1 d . . .
H33 H 0.3699 0.4486 0.5263 0.039 Uiso 1 1 calc R . .
C34 C 0.3970(12) 0.2922(9) 0.4020(7) 0.032(2) Uani 1 1 d . . .
C35 C 0.5391(11) 0.2660(10) 0.4362(8) 0.035(2) Uani 1 1 d . . .
H35 H 0.5943 0.3102 0.5008 0.042 Uiso 1 1 calc R . .
C36 C 0.5999(13) 0.1694(10) 0.3703(8) 0.045(3) Uani 1 1 d . . .
H36 H 0.7002 0.1497 0.3888 0.055 Uiso 1 1 calc R . .
C37 C 0.5130(12) 0.1068(11) 0.2816(9) 0.053(3) Uani 1 1 d . . .
H37 H 0.5512 0.0405 0.2374 0.063 Uiso 1 1 calc R . .
C38 C 0.3708(10) 0.1364(9) 0.2537(7) 0.037(2) Uani 1 1 d . . .
H38 H 0.3110 0.0885 0.1907 0.045 Uiso 1 1 calc R . .
C39 C 0.4076(12) 0.6417(9) 0.3230(8) 0.044(2) Uani 1 1 d . . .
C40 C -0.0350(14) -0.0696(10) 0.3828(9) 0.050(3) Uani 1 1 d . . .
C100 C 0.484(2) -0.1026(16) 0.0411(15) 0.188(8) Uiso 1 1 d D . .
H10C H 0.4511 -0.1314 -0.0286 0.282 Uiso 1 1 calc R . .
H10D H 0.5977 -0.0823 0.0608 0.282 Uiso 1 1 calc R . .
H10E H 0.4386 -0.0269 0.0714 0.282 Uiso 1 1 calc R . .
C101 C 0.4326(14) -0.2043(13) 0.0709(10) 0.111(4) Uiso 1 1 d D . .
H10F H 0.4865 -0.1892 0.1372 0.134 Uiso 1 1 calc R . .
H10G H 0.4459 -0.2891 0.0270 0.134 Uiso 1 1 calc R . .
O102 O 0.2595(16) -0.187(2) 0.0622(15) 0.222(6) Uiso 1 1 d D . .
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'
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'
S S 0.1246 0.1234 '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 N4 81.6(3) . . ?
N3 Cu1 N1 162.1(3) . . ?
N4 Cu1 N1 80.7(3) . . ?
N3 Cu1 N2 80.9(3) . . ?
N4 Cu1 N2 160.0(3) . . ?
N1 Cu1 N2 116.9(3) . . ?
N3 Cu1 O1 88.8(3) . . ?
N4 Cu1 O1 98.2(3) . . ?
N1 Cu1 O1 91.2(3) . . ?
N2 Cu1 O1 91.1(3) . . ?
O2 S1 O1 115.5(4) . . ?
O2 S1 O3 115.1(4) . . ?
O1 S1 O3 113.9(4) . . ?
O2 S1 C19 103.5(5) . . ?
O1 S1 C19 101.8(5) . . ?
O3 S1 C19 104.7(5) . . ?
S1 O1 Cu1 143.0(4) . . ?
C5 N1 C1 117.0(8) . . ?
C5 N1 Cu1 112.7(6) . . ?
C1 N1 Cu1 130.2(7) . . ?
N1 C1 C2 122.3(10) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
N7 Cu2 N8 81.7(3) . . ?
N7 Cu2 N5 162.9(3) . . ?
N8 Cu2 N5 81.3(3) . . ?
N7 Cu2 N6 81.8(3) . . ?
N8 Cu2 N6 160.9(3) . . ?
N5 Cu2 N6 115.4(3) . . ?
N7 Cu2 O9 88.5(3) . . ?
N8 Cu2 O9 96.4(3) . . ?
N5 Cu2 O9 91.2(3) . . ?
N6 Cu2 O9 92.7(3) . . ?
O5 S2 O4 116.1(5) . . ?
O5 S2 O6 114.4(6) . . ?
O4 S2 O6 113.2(5) . . ?
O5 S2 C20 102.7(6) . . ?
O4 S2 C20 103.9(5) . . ?
O6 S2 C20 104.4(5) . . ?
C18 N2 C14 116.1(9) . . ?
C18 N2 Cu1 131.4(7) . . ?
C14 N2 Cu1 112.3(6) . . ?
C3 C2 C1 118.9(9) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
O7 S3 O8 116.8(5) . . ?
O7 S3 O9 113.7(4) . . ?
O8 S3 O9 114.6(4) . . ?
O7 S3 C39 102.5(5) . . ?
O8 S3 C39 103.6(5) . . ?
O9 S3 C39 103.1(5) . . ?
C13 N3 C12 127.0(7) . . ?
C13 N3 Cu1 118.2(6) . . ?
C12 N3 Cu1 114.8(5) . . ?
C4 C3 C2 117.4(9) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
O10 S4 O11 114.9(5) . . ?
O10 S4 O12 114.3(4) . . ?
O11 S4 O12 115.0(5) . . ?
O10 S4 C40 102.2(5) . . ?
O11 S4 C40 102.8(5) . . ?
O12 S4 C40 105.4(5) . . ?
C6 N4 C7 127.4(8) . . ?
C6 N4 Cu1 117.3(7) . . ?
C7 N4 Cu1 114.9(5) . . ?
C3 C4 C5 121.7(11) . . ?
C3 C4 H4 119.1 . . ?
C5 C4 H4 119.1 . . ?
C21 N5 C25 120.7(8) . . ?
C21 N5 Cu2 130.5(7) . . ?
C25 N5 Cu2 108.8(6) . . ?
N1 C5 C4 122.4(9) . . ?
N1 C5 C6 114.8(8) . . ?
C4 C5 C6 122.8(10) . . ?
C38 N6 C34 118.4(8) . . ?
C38 N6 Cu2 130.5(6) . . ?
C34 N6 Cu2 110.8(6) . . ?
N4 C6 C5 114.4(9) . . ?
N4 C6 H6 122.8 . . ?
C5 C6 H6 122.8 . . ?
C33 N7 C32 127.9(8) . . ?
C33 N7 Cu2 117.0(6) . . ?
C32 N7 Cu2 114.8(5) . . ?
C8 C7 N4 117.8(7) . . ?
C8 C7 C12 112.5(6) . . ?
N4 C7 C12 105.9(6) . . ?
C8 C7 H7 106.6 . . ?
N4 C7 H7 106.6 . . ?
C12 C7 H7 106.6 . . ?
C26 N8 C27 128.5(8) . . ?
C26 N8 Cu2 116.0(7) . . ?
C27 N8 Cu2 114.9(5) . . ?
C7 C8 C9 110.1(8) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.2 . . ?
S3 O9 Cu2 140.1(4) . . ?
C8 C9 C10 111.7(7) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 111.0(7) . . ?
C11 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
C11 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 108.6(8) . . ?
C12 C11 H11A 110.0 . . ?
C10 C11 H11A 110.0 . . ?
C12 C11 H11B 110.0 . . ?
C10 C11 H11B 110.0 . . ?
H11A C11 H11B 108.3 . . ?
N3 C12 C7 106.3(6) . . ?
N3 C12 C11 117.2(7) . . ?
C7 C12 C11 111.3(6) . . ?
N3 C12 H12 107.2 . . ?
C7 C12 H12 107.2 . . ?
C11 C12 H12 107.2 . . ?
N3 C13 C14 115.8(8) . . ?
N3 C13 H13 122.1 . . ?
C14 C13 H13 122.1 . . ?
C15 C14 N2 124.8(9) . . ?
C15 C14 C13 123.4(8) . . ?
N2 C14 C13 111.8(9) . . ?
C14 C15 C16 119.8(9) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 116.5(10) . . ?
C15 C16 H16 121.7 . . ?
C17 C16 H16 121.7 . . ?
C18 C17 C16 117.4(11) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
N2 C18 C17 124.9(10) . . ?
N2 C18 H18 117.5 . . ?
C17 C18 H18 117.5 . . ?
F2 C19 F1 107.2(10) . . ?
F2 C19 F3 106.6(9) . . ?
F1 C19 F3 107.4(10) . . ?
F2 C19 S1 113.1(9) . . ?
F1 C19 S1 110.3(8) . . ?
F3 C19 S1 111.9(8) . . ?
F5 C20 F6 111.5(12) . . ?
F5 C20 F4 111.3(11) . . ?
F6 C20 F4 107.9(11) . . ?
F5 C20 S2 109.7(8) . . ?
F6 C20 S2 108.9(8) . . ?
F4 C20 S2 107.4(9) . . ?
N5 C21 C22 120.6(9) . . ?
N5 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 119.5(10) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 122.0(9) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C25 117.7(9) . . ?
C23 C24 H24 121.2 . . ?
C25 C24 H24 121.2 . . ?
N5 C25 C26 118.3(8) . . ?
N5 C25 C24 119.3(9) . . ?
C26 C25 C24 122.4(9) . . ?
N8 C26 C25 115.6(8) . . ?
N8 C26 H26 122.2 . . ?
C25 C26 H26 122.2 . . ?
N8 C27 C28 116.9(7) . . ?
N8 C27 C32 107.1(5) . . ?
C28 C27 C32 111.7(7) . . ?
N8 C27 H27 106.9 . . ?
C28 C27 H27 106.9 . . ?
C32 C27 H27 106.9 . . ?
C29 C28 C27 110.1(8) . . ?
C29 C28 H28A 109.6 . . ?
C27 C28 H28A 109.6 . . ?
C29 C28 H28B 109.6 . . ?
C27 C28 H28B 109.6 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C28 112.9(7) . . ?
C30 C29 H29A 109.0 . . ?
C28 C29 H29A 109.0 . . ?
C30 C29 H29B 109.0 . . ?
C28 C29 H29B 109.0 . . ?
H29A C29 H29B 107.8 . . ?
C29 C30 C31 114.6(7) . . ?
C29 C30 H30A 108.6 . . ?
C31 C30 H30A 108.6 . . ?
C29 C30 H30B 108.6 . . ?
C31 C30 H30B 108.6 . . ?
H30A C30 H30B 107.6 . . ?
C32 C31 C30 107.4(7) . . ?
C32 C31 H31A 110.2 . . ?
C30 C31 H31A 110.2 . . ?
C32 C31 H31B 110.2 . . ?
C30 C31 H31B 110.2 . . ?
H31A C31 H31B 108.5 . . ?
N7 C32 C27 105.9(6) . . ?
N7 C32 C31 118.0(6) . . ?
C27 C32 C31 110.9(6) . . ?
N7 C32 H32 107.2 . . ?
C27 C32 H32 107.2 . . ?
C31 C32 H32 107.2 . . ?
N7 C33 C34 115.8(9) . . ?
N7 C33 H33 122.1 . . ?
C34 C33 H33 122.1 . . ?
N6 C34 C35 122.8(9) . . ?
N6 C34 C33 114.4(9) . . ?
C35 C34 C33 122.7(10) . . ?
C34 C35 C36 116.7(10) . . ?
C34 C35 H35 121.7 . . ?
C36 C35 H35 121.7 . . ?
C37 C36 C35 118.6(10) . . ?
C37 C36 H36 120.7 . . ?
C35 C36 H36 120.7 . . ?
C36 C37 C38 121.1(11) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
N6 C38 C37 122.2(10) . . ?
N6 C38 H38 118.9 . . ?
C37 C38 H38 118.9 . . ?
F7 C39 F8 110.1(9) . . ?
F7 C39 F9 107.1(9) . . ?
F8 C39 F9 107.5(9) . . ?
F7 C39 S3 111.0(7) . . ?
F8 C39 S3 110.4(7) . . ?
F9 C39 S3 110.7(7) . . ?
F12 C40 F11 106.2(9) . . ?
F12 C40 F10 102.7(8) . . ?
F11 C40 F10 105.8(10) . . ?
F12 C40 S4 113.5(9) . . ?
F11 C40 S4 113.3(8) . . ?
F10 C40 S4 114.4(7) . . ?
C101 C100 H10C 109.5 . . ?
C101 C100 H10D 109.5 . . ?
H10C C100 H10D 109.5 . . ?
C101 C100 H10E 109.5 . . ?
H10C C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C100 C101 O102 98.6(13) . . ?
C100 C101 H10F 112.0 . . ?
O102 C101 H10F 112.0 . . ?
C100 C101 H10G 112.0 . . ?
O102 C101 H10G 112.0 . . ?
H10F C101 H10G 109.7 . . ?
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 1.939(8) . ?
Cu1 N4 1.968(8) . ?
Cu1 N1 2.000(8) . ?
Cu1 N2 2.043(9) . ?
Cu1 O1 2.331(6) . ?
S1 O2 1.423(7) . ?
S1 O1 1.443(7) . ?
S1 O3 1.444(7) . ?
S1 C19 1.821(13) . ?
F1 C19 1.346(14) . ?
N1 C5 1.357(12) . ?
N1 C1 1.357(12) . ?
C1 C2 1.414(14) . ?
C1 H1 0.9500 . ?
Cu2 N7 1.952(8) . ?
Cu2 N8 1.963(8) . ?
Cu2 N5 2.037(7) . ?
Cu2 N6 2.040(8) . ?
Cu2 O9 2.347(6) . ?
S2 O5 1.420(8) . ?
S2 O4 1.435(7) . ?
S2 O6 1.445(8) . ?
S2 C20 1.875(10) . ?
F2 C19 1.311(13) . ?
N2 C18 1.306(13) . ?
N2 C14 1.379(11) . ?
C2 C3 1.401(15) . ?
C2 H2 0.9500 . ?
S3 O7 1.421(7) . ?
S3 O8 1.452(7) . ?
S3 O9 1.462(6) . ?
S3 C39 1.824(10) . ?
F3 C19 1.353(12) . ?
N3 C13 1.259(12) . ?
N3 C12 1.465(10) . ?
C3 C4 1.361(14) . ?
C3 H3 0.9500 . ?
S4 O10 1.437(7) . ?
S4 O11 1.438(8) . ?
S4 O12 1.440(8) . ?
S4 C40 1.751(11) . ?
F4 C20 1.331(15) . ?
N4 C6 1.275(11) . ?
N4 C7 1.482(10) . ?
C4 C5 1.377(13) . ?
C4 H4 0.9500 . ?
F5 C20 1.257(14) . ?
N5 C21 1.312(13) . ?
N5 C25 1.364(12) . ?
C5 C6 1.473(13) . ?
F6 C20 1.292(15) . ?
N6 C38 1.305(12) . ?
N6 C34 1.359(12) . ?
C6 H6 0.9500 . ?
F7 C39 1.297(12) . ?
N7 C33 1.257(11) . ?
N7 C32 1.469(9) . ?
C7 C8 1.481(12) . ?
C7 C12 1.522(9) . ?
C7 H7 1.0000 . ?
F8 C39 1.330(11) . ?
N8 C26 1.280(12) . ?
N8 C27 1.479(10) . ?
C8 C9 1.524(12) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
F9 C39 1.350(12) . ?
C9 C10 1.553(12) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
F10 C40 1.380(12) . ?
C10 C11 1.541(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
F11 C40 1.358(14) . ?
C11 C12 1.524(12) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
F12 C40 1.347(13) . ?
C12 H12 1.0000 . ?
C13 C14 1.520(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.320(13) . ?
C15 C16 1.382(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.458(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.362(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.434(14) . ?
C21 H21 0.9500 . ?
C22 C23 1.308(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.374(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.442(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.405(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.521(11) . ?
C27 C32 1.523(10) . ?
C27 H27 1.0000 . ?
C28 C29 1.509(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.499(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.546(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.534(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32 1.0000 . ?
C33 C34 1.501(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.369(13) . ?
C35 C36 1.422(15) . ?
C35 H35 0.9500 . ?
C36 C37 1.337(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.361(13) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C100 C101 1.483(9) . ?
C100 H10C 0.9800 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C101 O102 1.550(9) . ?
C101 H10F 0.9900 . ?
C101 H10G 0.9900 . ?
