#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016178.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_7016178
loop_
_publ_author_name
'Oztopcu, Ozgür'
'Mereiter, Kurt'
'Puchberger, Michael'
'Kirchner, Karl A.'
_publ_section_title
;
 Tri- and tetracoordinate copper(i) complexes bearing bidentate
 soft/hard SN and SeN ligands based on 2-aminopyridine.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7008
_journal_page_last               7021
_journal_paper_doi               10.1039/c1dt10377f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C30 H34 Cu F3 N2 O3 P2 S2'
_chemical_formula_sum            'C30 H34 Cu F3 N2 O3 P2 S2'
_chemical_formula_weight         717.19
_chemical_name_common            '1512 (Cu(CF3SO3)(SPN-iPr)(PPh3)) at 100K'
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                96.1540(10)
_cell_angle_beta                 100.6200(10)
_cell_angle_gamma                112.4000(10)
_cell_formula_units_Z            2
_cell_length_a                   9.29990(10)
_cell_length_b                   9.89070(10)
_cell_length_c                   19.5996(2)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      2.42
_cell_volume                     1606.71(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30738
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.270
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         9308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0343
_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)+(0.0439P)²+1.3211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                8348
_reflns_number_total             9308
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10377f.txt
_cod_data_source_block           13-1512
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7016178
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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 0.56611(2) 0.38722(2) 0.248413(10) 0.01575(5) Uani 1 1 d . . .
S1 S 0.81367(4) 0.57870(4) 0.25959(2) 0.01784(8) Uani 1 1 d . . .
S2 S 0.65708(5) 0.15801(4) 0.36258(2) 0.02064(8) Uani 1 1 d . . .
P1 P 0.77179(4) 0.71332(4) 0.32752(2) 0.01371(8) Uani 1 1 d . . .
P2 P 0.50409(5) 0.22250(4) 0.15037(2) 0.01448(8) Uani 1 1 d . . .
F1 F 0.67730(19) 0.1095(2) 0.49169(8) 0.0604(5) Uani 1 1 d . . .
F2 F 0.68470(18) 0.32487(16) 0.48111(7) 0.0467(3) Uani 1 1 d . . .
F3 F 0.46163(15) 0.13149(18) 0.44457(7) 0.0464(3) Uani 1 1 d . . .
O1 O 0.5815(2) 0.24306(18) 0.32768(8) 0.0381(4) Uani 1 1 d . . .
O2 O 0.57426(18) -0.00089(15) 0.33677(9) 0.0365(3) Uani 1 1 d . . .
O3 O 0.82848(18) 0.21759(17) 0.37547(10) 0.0396(4) Uani 1 1 d . . .
N1 N 0.43300(16) 0.46178(15) 0.30020(7) 0.0166(2) Uani 1 1 d . . .
N2 N 0.58843(16) 0.71449(15) 0.30411(8) 0.0172(2) Uani 1 1 d . . .
H2n H 0.588(3) 0.794(3) 0.3093(12) 0.021 Uiso 1 1 d . . .
C1 C 0.44887(18) 0.60351(17) 0.31208(8) 0.0160(3) Uani 1 1 d . . .
C2 C 0.3313(2) 0.6433(2) 0.33251(9) 0.0218(3) Uani 1 1 d . . .
H2 H 0.3426 0.7437 0.3379 0.026 Uiso 1 1 calc R . .
C3 C 0.1990(2) 0.5330(2) 0.34454(10) 0.0259(4) Uani 1 1 d . . .
H3 H 0.1163 0.5564 0.3573 0.031 Uiso 1 1 calc R . .
C4 C 0.1866(2) 0.3873(2) 0.33792(9) 0.0247(3) Uani 1 1 d . . .
H4 H 0.0993 0.3112 0.3488 0.030 Uiso 1 1 calc R . .
C5 C 0.30442(19) 0.35644(19) 0.31522(9) 0.0208(3) Uani 1 1 d . . .
H5 H 0.2954 0.2567 0.3098 0.025 Uiso 1 1 calc R . .
C6 C 0.90181(19) 0.90790(17) 0.33189(8) 0.0179(3) Uani 1 1 d . . .
H6 H 0.8744 0.9716 0.3658 0.022 Uiso 1 1 calc R . .
C7 C 0.8734(2) 0.95027(19) 0.25914(10) 0.0242(3) Uani 1 1 d . . .
H7A H 0.9454 1.0545 0.2622 0.036 Uiso 1 1 calc R . .
H7B H 0.7618 0.9377 0.2441 0.036 Uiso 1 1 calc R . .
H7C H 0.8950 0.8857 0.2246 0.036 Uiso 1 1 calc R . .
C8 C 1.0785(2) 0.93702(19) 0.35928(10) 0.0235(3) Uani 1 1 d . . .
H8A H 1.1052 0.8693 0.3289 0.035 Uiso 1 1 calc R . .
H8B H 1.0965 0.9199 0.4079 0.035 Uiso 1 1 calc R . .
H8C H 1.1466 1.0405 0.3586 0.035 Uiso 1 1 calc R . .
C9 C 0.78305(19) 0.66545(18) 0.41557(8) 0.0187(3) Uani 1 1 d . . .
H9 H 0.6813 0.5765 0.4117 0.022 Uiso 1 1 calc R . .
C10 C 0.9197(2) 0.6187(2) 0.44101(10) 0.0249(3) Uani 1 1 d . . .
H10A H 1.0224 0.7000 0.4424 0.037 Uiso 1 1 calc R . .
H10B H 0.9054 0.5297 0.4084 0.037 Uiso 1 1 calc R . .
H10C H 0.9187 0.5965 0.4885 0.037 Uiso 1 1 calc R . .
C11 C 0.7837(3) 0.7896(2) 0.46961(10) 0.0299(4) Uani 1 1 d . . .
H11A H 0.7659 0.7532 0.5132 0.045 Uiso 1 1 calc R . .
H11B H 0.6980 0.8196 0.4501 0.045 Uiso 1 1 calc R . .
H11C H 0.8875 0.8755 0.4801 0.045 Uiso 1 1 calc R . .
C12 C 0.37658(18) 0.24135(18) 0.07277(8) 0.0176(3) Uani 1 1 d . . .
C13 C 0.3929(2) 0.3846(2) 0.06600(10) 0.0249(3) Uani 1 1 d . . .
H13 H 0.4628 0.4669 0.1027 0.030 Uiso 1 1 calc R . .
C14 C 0.3073(2) 0.4081(2) 0.00565(12) 0.0333(4) Uani 1 1 d . . .
H14 H 0.3200 0.5064 0.0013 0.040 Uiso 1 1 calc R . .
C15 C 0.2044(2) 0.2896(3) -0.04768(11) 0.0333(4) Uani 1 1 d . . .
H15 H 0.1472 0.3064 -0.0889 0.040 Uiso 1 1 calc R . .
C16 C 0.1845(3) 0.1461(3) -0.04111(11) 0.0352(4) Uani 1 1 d . . .
H16 H 0.1123 0.0641 -0.0776 0.042 Uiso 1 1 calc R . .
C17 C 0.2703(2) 0.1219(2) 0.01898(10) 0.0278(4) Uani 1 1 d . . .
H17 H 0.2563 0.0232 0.0233 0.033 Uiso 1 1 calc R . .
C18 C 0.41369(19) 0.02431(17) 0.15307(8) 0.0177(3) Uani 1 1 d . . .
C19 C 0.2731(2) -0.0306(2) 0.17680(9) 0.0251(3) Uani 1 1 d . . .
H19 H 0.2255 0.0346 0.1900 0.030 Uiso 1 1 calc R . .
C20 C 0.2026(2) -0.1803(2) 0.18115(10) 0.0298(4) Uani 1 1 d . . .
H20 H 0.1057 -0.2173 0.1962 0.036 Uiso 1 1 calc R . .
C21 C 0.2733(3) -0.2755(2) 0.16363(10) 0.0304(4) Uani 1 1 d . . .
H21 H 0.2253 -0.3775 0.1670 0.037 Uiso 1 1 calc R . .
C22 C 0.4141(2) -0.2217(2) 0.14121(10) 0.0278(4) Uani 1 1 d . . .
H22 H 0.4635 -0.2865 0.1299 0.033 Uiso 1 1 calc R . .
C23 C 0.4832(2) -0.07311(18) 0.13519(9) 0.0210(3) Uani 1 1 d . . .
H23 H 0.5784 -0.0375 0.1188 0.025 Uiso 1 1 calc R . .
C24 C 0.68671(18) 0.24488(16) 0.12217(8) 0.0158(3) Uani 1 1 d . . .
C25 C 0.8222(2) 0.26442(19) 0.17420(8) 0.0198(3) Uani 1 1 d . . .
H25 H 0.8165 0.2653 0.2221 0.024 Uiso 1 1 calc R . .
C26 C 0.9650(2) 0.2825(2) 0.15576(10) 0.0254(3) Uani 1 1 d . . .
H26 H 1.0559 0.2934 0.1910 0.031 Uiso 1 1 calc R . .
C27 C 0.9750(2) 0.2846(2) 0.08605(10) 0.0273(4) Uani 1 1 d . . .
H27 H 1.0729 0.2979 0.0737 0.033 Uiso 1 1 calc R . .
C28 C 0.8421(2) 0.2674(2) 0.03452(9) 0.0242(3) Uani 1 1 d . . .
H28 H 0.8497 0.2703 -0.0130 0.029 Uiso 1 1 calc R . .
C29 C 0.6976(2) 0.24590(18) 0.05210(8) 0.0191(3) Uani 1 1 d . . .
H29 H 0.6062 0.2319 0.0163 0.023 Uiso 1 1 calc R . .
C30 C 0.6186(2) 0.1828(2) 0.44977(10) 0.0288(4) Uani 1 1 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'
N N 0.0061 0.0033 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N1 Cu1 P2 132.86(4) . . ?
N1 Cu1 O1 90.06(6) . . ?
P2 Cu1 O1 99.03(4) . . ?
N1 Cu1 S1 109.84(4) . . ?
P2 Cu1 S1 109.710(16) . . ?
O1 Cu1 S1 110.71(5) . . ?
P1 S1 Cu1 92.247(18) . . ?
O3 S2 O1 115.79(10) . . ?
O3 S2 O2 115.63(9) . . ?
O1 S2 O2 113.91(10) . . ?
O3 S2 C30 104.73(9) . . ?
O1 S2 C30 100.81(9) . . ?
O2 S2 C30 103.34(10) . . ?
N2 P1 C6 101.43(7) . . ?
N2 P1 C9 104.19(7) . . ?
C6 P1 C9 111.64(7) . . ?
N2 P1 S1 114.56(5) . . ?
C6 P1 S1 111.16(5) . . ?
C9 P1 S1 113.13(6) . . ?
C12 P2 C24 103.06(7) . . ?
C12 P2 C18 104.27(7) . . ?
C24 P2 C18 103.39(7) . . ?
C12 P2 Cu1 116.54(5) . . ?
C24 P2 Cu1 109.07(5) . . ?
C18 P2 Cu1 118.69(5) . . ?
S2 O1 Cu1 151.01(11) . . ?
C1 N1 C5 117.63(13) . . ?
C1 N1 Cu1 125.06(10) . . ?
C5 N1 Cu1 116.67(11) . . ?
C1 N2 P1 123.79(11) . . ?
C1 N2 H2n 113.0(16) . . ?
P1 N2 H2n 114.9(16) . . ?
N1 C1 N2 118.21(13) . . ?
N1 C1 C2 122.51(15) . . ?
N2 C1 C2 119.29(14) . . ?
C3 C2 C1 118.32(16) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 119.91(15) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 118.13(16) . . ?
C5 C4 H4 120.9 . . ?
C3 C4 H4 120.9 . . ?
N1 C5 C4 123.20(16) . . ?
N1 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C8 C6 C7 110.77(14) . . ?
C8 C6 P1 110.74(11) . . ?
C7 C6 P1 110.46(11) . . ?
C8 C6 H6 108.3 . . ?
C7 C6 H6 108.3 . . ?
P1 C6 H6 108.3 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 112.27(15) . . ?
C10 C9 P1 114.37(12) . . ?
C11 C9 P1 110.96(12) . . ?
C10 C9 H9 106.2 . . ?
C11 C9 H9 106.2 . . ?
P1 C9 H9 106.2 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C17 118.81(16) . . ?
C13 C12 P2 117.34(13) . . ?
C17 C12 P2 123.79(13) . . ?
C12 C13 C14 120.35(17) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C15 C14 C13 120.44(18) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C14 C15 C16 119.90(18) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C15 C16 C17 119.98(19) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C12 120.51(18) . . ?
C16 C17 H17 119.7 . . ?
C12 C17 H17 119.7 . . ?
C23 C18 C19 118.84(15) . . ?
C23 C18 P2 122.51(13) . . ?
C19 C18 P2 118.60(13) . . ?
C20 C19 C18 120.30(17) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C21 C20 C19 120.27(18) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.90(17) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.16(18) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C18 120.52(17) . . ?
C22 C23 H23 119.7 . . ?
C18 C23 H23 119.7 . . ?
C29 C24 C25 119.24(14) . . ?
C29 C24 P2 123.14(12) . . ?
C25 C24 P2 117.61(11) . . ?
C26 C25 C24 120.11(15) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C27 C26 C25 120.20(16) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C28 C27 C26 119.98(16) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.29(16) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C24 120.16(15) . . ?
C28 C29 H29 119.9 . . ?
C24 C29 H29 119.9 . . ?
F2 C30 F1 107.63(17) . . ?
F2 C30 F3 108.13(18) . . ?
F1 C30 F3 107.92(16) . . ?
F2 C30 S2 111.48(13) . . ?
F1 C30 S2 111.22(16) . . ?
F3 C30 S2 110.31(13) . . ?
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 2.0261(13) . ?
Cu1 P2 2.2099(4) . ?
Cu1 O1 2.2395(14) . ?
Cu1 S1 2.3101(4) . ?
S1 P1 1.9756(5) . ?
S2 O3 1.4338(15) . ?
S2 O1 1.4376(14) . ?
S2 O2 1.4430(14) . ?
S2 C30 1.8197(19) . ?
P1 N2 1.6870(14) . ?
P1 C6 1.8237(16) . ?
P1 C9 1.8330(16) . ?
P2 C12 1.8216(16) . ?
P2 C24 1.8233(15) . ?
P2 C18 1.8261(16) . ?
F1 C30 1.327(2) . ?
F2 C30 1.322(2) . ?
F3 C30 1.329(2) . ?
N1 C1 1.342(2) . ?
N1 C5 1.359(2) . ?
N2 C1 1.393(2) . ?
N2 H2n 0.78(2) . ?
C1 C2 1.402(2) . ?
C2 C3 1.378(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C8 1.533(2) . ?
C6 C7 1.534(2) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.530(2) . ?
C9 C11 1.531(2) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.390(2) . ?
C12 C17 1.394(2) . ?
C13 C14 1.393(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.377(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.383(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.394(3) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C23 1.398(2) . ?
C18 C19 1.399(2) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(2) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C29 1.396(2) . ?
C24 C25 1.401(2) . ?
C25 C26 1.392(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.385(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.392(2) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2n O2 0.78(2) 2.10(2) 2.8775(19) 172(2) 1_565
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
N1 Cu1 S1 P1 7.20(5) . . . . ?
P2 Cu1 S1 P1 161.022(19) . . . . ?
O1 Cu1 S1 P1 -90.70(5) . . . . ?
Cu1 S1 P1 N2 -45.31(6) . . . . ?
Cu1 S1 P1 C6 -159.55(6) . . . . ?
Cu1 S1 P1 C9 73.91(6) . . . . ?
N1 Cu1 P2 C12 49.26(8) . . . . ?
O1 Cu1 P2 C12 147.82(7) . . . . ?
S1 Cu1 P2 C12 -96.25(6) . . . . ?
N1 Cu1 P2 C24 165.36(7) . . . . ?
O1 Cu1 P2 C24 -96.09(7) . . . . ?
S1 Cu1 P2 C24 19.84(6) . . . . ?
N1 Cu1 P2 C18 -76.71(8) . . . . ?
O1 Cu1 P2 C18 21.84(8) . . . . ?
S1 Cu1 P2 C18 137.77(6) . . . . ?
O3 S2 O1 Cu1 36.3(3) . . . . ?
O2 S2 O1 Cu1 -101.4(2) . . . . ?
C30 S2 O1 Cu1 148.6(2) . . . . ?
N1 Cu1 O1 S2 -159.9(2) . . . . ?
P2 Cu1 O1 S2 66.5(2) . . . . ?
S1 Cu1 O1 S2 -48.6(2) . . . . ?
P2 Cu1 N1 C1 -118.58(12) . . . . ?
O1 Cu1 N1 C1 139.01(13) . . . . ?
S1 Cu1 N1 C1 26.90(14) . . . . ?
P2 Cu1 N1 C5 51.99(14) . . . . ?
O1 Cu1 N1 C5 -50.42(12) . . . . ?
S1 Cu1 N1 C5 -162.53(11) . . . . ?
C6 P1 N2 C1 -161.95(13) . . . . ?
C9 P1 N2 C1 -45.89(15) . . . . ?
S1 P1 N2 C1 78.23(13) . . . . ?
C5 N1 C1 N2 173.30(14) . . . . ?
Cu1 N1 C1 N2 -16.2(2) . . . . ?
C5 N1 C1 C2 -6.2(2) . . . . ?
Cu1 N1 C1 C2 164.25(12) . . . . ?
P1 N2 C1 N1 -37.4(2) . . . . ?
P1 N2 C1 C2 142.18(13) . . . . ?
N1 C1 C2 C3 3.7(2) . . . . ?
N2 C1 C2 C3 -175.85(15) . . . . ?
C1 C2 C3 C4 1.5(3) . . . . ?
C2 C3 C4 C5 -3.8(3) . . . . ?
C1 N1 C5 C4 3.8(2) . . . . ?
Cu1 N1 C5 C4 -167.49(13) . . . . ?
C3 C4 C5 N1 1.1(3) . . . . ?
N2 P1 C6 C8 174.86(11) . . . . ?
C9 P1 C6 C8 64.41(13) . . . . ?
S1 P1 C6 C8 -62.94(12) . . . . ?
N2 P1 C6 C7 -62.05(13) . . . . ?
C9 P1 C6 C7 -172.50(11) . . . . ?
S1 P1 C6 C7 60.16(12) . . . . ?
N2 P1 C9 C10 165.33(12) . . . . ?
C6 P1 C9 C10 -85.99(13) . . . . ?
S1 P1 C9 C10 40.29(13) . . . . ?
N2 P1 C9 C11 -66.42(14) . . . . ?
C6 P1 C9 C11 42.27(14) . . . . ?
S1 P1 C9 C11 168.54(11) . . . . ?
C24 P2 C12 C13 -86.81(14) . . . . ?
C18 P2 C12 C13 165.48(13) . . . . ?
Cu1 P2 C12 C13 32.58(15) . . . . ?
C24 P2 C12 C17 90.15(16) . . . . ?
C18 P2 C12 C17 -17.56(16) . . . . ?
Cu1 P2 C12 C17 -150.46(13) . . . . ?
C17 C12 C13 C14 -1.5(3) . . . . ?
P2 C12 C13 C14 175.56(14) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C16 0.6(3) . . . . ?
C14 C15 C16 C17 -0.9(3) . . . . ?
C15 C16 C17 C12 0.0(3) . . . . ?
C13 C12 C17 C16 1.3(3) . . . . ?
P2 C12 C17 C16 -175.66(15) . . . . ?
C12 P2 C18 C23 106.83(14) . . . . ?
C24 P2 C18 C23 -0.64(15) . . . . ?
Cu1 P2 C18 C23 -121.51(13) . . . . ?
C12 P2 C18 C19 -75.92(14) . . . . ?
C24 P2 C18 C19 176.61(13) . . . . ?
Cu1 P2 C18 C19 55.74(15) . . . . ?
C23 C18 C19 C20 -1.2(3) . . . . ?
P2 C18 C19 C20 -178.53(14) . . . . ?
C18 C19 C20 C21 1.6(3) . . . . ?
C19 C20 C21 C22 -0.5(3) . . . . ?
C20 C21 C22 C23 -1.0(3) . . . . ?
C21 C22 C23 C18 1.4(3) . . . . ?
C19 C18 C23 C22 -0.3(2) . . . . ?
P2 C18 C23 C22 176.96(13) . . . . ?
C12 P2 C24 C29 -10.68(15) . . . . ?
C18 P2 C24 C29 97.70(14) . . . . ?
Cu1 P2 C24 C29 -135.12(12) . . . . ?
C12 P2 C24 C25 168.20(12) . . . . ?
C18 P2 C24 C25 -83.42(13) . . . . ?
Cu1 P2 C24 C25 43.76(13) . . . . ?
C29 C24 C25 C26 -0.9(2) . . . . ?
P2 C24 C25 C26 -179.80(13) . . . . ?
C24 C25 C26 C27 1.4(3) . . . . ?
C25 C26 C27 C28 -0.6(3) . . . . ?
C26 C27 C28 C29 -0.9(3) . . . . ?
C27 C28 C29 C24 1.4(3) . . . . ?
C25 C24 C29 C28 -0.6(2) . . . . ?
P2 C24 C29 C28 178.31(13) . . . . ?
O3 S2 C30 F2 59.63(17) . . . . ?
O1 S2 C30 F2 -60.91(16) . . . . ?
O2 S2 C30 F2 -178.91(14) . . . . ?
O3 S2 C30 F1 -60.50(16) . . . . ?
O1 S2 C30 F1 178.96(14) . . . . ?
O2 S2 C30 F1 60.96(15) . . . . ?
O3 S2 C30 F3 179.78(14) . . . . ?
O1 S2 C30 F3 59.24(17) . . . . ?
O2 S2 C30 F3 -58.76(17) . . . . ?
