#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:59:54 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179224 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/46/4314613.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_4314613
loop_
_publ_author_name
'Olga A. Egorova'
'Olga G. Tsay'
'Snehadrinarayan Khatua'
'Bhupal Meka'
'Nilkamal Maiti'
'Min-Kyu Kim'
'Seong Jung Kwon'
'Jung Oh Huh'
'Daniela Bucella'
'Sa-Ouk Kang'
'Juhyoun Kwak'
'David G. Churchill'
_publ_section_title
;
 Synthetic, Cyclic Voltammetric, Structural, EPR, and UV-Vis Spectroscopic
 Studies of Thienyl-Containing meso-A2B-cor(CrV=O) Systems: Consideration
 of Three Interrelated Molecular Detection Modalities
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              502
_journal_page_last               512
_journal_paper_doi               10.1021/ic9021432
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C35 H11 Cu F10 N4 S'
_chemical_formula_weight         773.08
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 100.179(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9807(11)
_cell_length_b                   10.7772(7)
_cell_length_c                   18.7525(13)
_cell_measurement_reflns_used    2986
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.49
_cell_measurement_theta_min      1.61
_cell_volume                     2979.9(4)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13394
_diffrn_reflns_theta_full        20.49
_diffrn_reflns_theta_max         20.49
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8403
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0907P)²+2.2373P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1622
_reflns_number_gt                1980
_reflns_number_total             2986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9021432_si_003.cif
_cod_data_source_block           chu22-01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'Constr' changed
to 'constr' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4314613
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'
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
C1 C 0.5501(6) 0.1143(8) 0.5744(5) 0.039(2) Uani 1 1 d . . .
C2 C 0.6278(6) 0.0339(8) 0.5794(5) 0.047(3) Uani 1 1 d . . .
H2 H 0.6408 -0.0348 0.6094 0.056 Uiso 1 1 calc R . .
C3 C 0.6788(6) 0.0788(8) 0.5312(5) 0.041(2) Uani 1 1 d . . .
H3 H 0.7335 0.0462 0.5227 0.049 Uiso 1 1 calc R . .
C4 C 0.6323(6) 0.1866(8) 0.4955(5) 0.035(2) Uani 1 1 d . . .
C5 C 0.5875(5) 0.3499(8) 0.4045(5) 0.034(2) Uani 1 1 d . . .
C6 C 0.6064(6) 0.4465(8) 0.3580(5) 0.045(2) Uani 1 1 d . . .
H6 H 0.6614 0.4602 0.3428 0.055 Uiso 1 1 calc R . .
C7 C 0.5309(6) 0.5147(8) 0.3399(4) 0.042(2) Uani 1 1 d . . .
H7 H 0.5250 0.5843 0.3102 0.050 Uiso 1 1 calc R . .
C8 C 0.4612(6) 0.4631(7) 0.3735(4) 0.031(2) Uani 1 1 d . . .
C9 C 0.3708(5) 0.5009(7) 0.3678(4) 0.029(2) Uani 1 1 d . . .
C10 C 0.3107(5) 0.4563(7) 0.4125(4) 0.030(2) Uani 1 1 d . . .
C11 C 0.2149(6) 0.4731(7) 0.4024(4) 0.036(2) Uani 1 1 d . . .
H11 H 0.1806 0.5201 0.3660 0.043 Uiso 1 1 calc R . .
C12 C 0.1824(6) 0.4106(8) 0.4536(5) 0.037(2) Uani 1 1 d . . .
H12 H 0.1220 0.4069 0.4591 0.044 Uiso 1 1 calc R . .
C13 C 0.2568(5) 0.3500(7) 0.4988(4) 0.031(2) Uani 1 1 d . . .
C14 C 0.2533(5) 0.2670(7) 0.5577(5) 0.032(2) Uani 1 1 d . . .
C15 C 0.3242(6) 0.1915(7) 0.5879(5) 0.033(2) Uani 1 1 d . . .
C16 C 0.3394(6) 0.1095(8) 0.6492(5) 0.046(2) Uani 1 1 d . . .
H16 H 0.2976 0.0913 0.6790 0.055 Uiso 1 1 calc R . .
C17 C 0.4257(6) 0.0623(8) 0.6567(5) 0.045(2) Uani 1 1 d . . .
H17 H 0.4530 0.0068 0.6919 0.054 Uiso 1 1 calc R . .
C18 C 0.4654(6) 0.1158(7) 0.5994(5) 0.037(2) Uani 1 1 d . . .
C19 C 0.6486(5) 0.2590(8) 0.4382(5) 0.035(2) Uani 1 1 d . . .
C20 C 0.7350(6) 0.2411(7) 0.4082(5) 0.033(2) Uani 1 1 d . . .
C21 C 0.7331(6) 0.2075(8) 0.3377(5) 0.040(2) Uani 1 1 d . . .
C22 C 0.8106(7) 0.1936(8) 0.3078(5) 0.043(2) Uani 1 1 d . . .
C23 C 0.8925(7) 0.2175(8) 0.3486(6) 0.045(2) Uani 1 1 d . . .
C24 C 0.8985(6) 0.2484(8) 0.4197(6) 0.048(3) Uani 1 1 d . . .
C25 C 0.8198(6) 0.2578(7) 0.4490(5) 0.039(2) Uani 1 1 d . . .
C26 C 0.1663(5) 0.2606(8) 0.5858(5) 0.036(2) Uani 1 1 d . . .
C27 C 0.1283(6) 0.3593(9) 0.6135(5) 0.040(2) Uani 1 1 d . . .
C28 C 0.0500(7) 0.3544(10) 0.6411(5) 0.048(3) Uani 1 1 d . . .
C29 C 0.0062(6) 0.2429(12) 0.6410(6) 0.058(3) Uani 1 1 d . . .
C30 C 0.0393(7) 0.1402(11) 0.6126(6) 0.062(3) Uani 1 1 d . . .
C31 C 0.1194(6) 0.1498(9) 0.5854(5) 0.049(3) Uani 1 1 d . . .
C32 C 0.3358(5) 0.5902(7) 0.3094(5) 0.032(2) Uani 1 1 d . . .
C33 C 0.3477(5) 0.5821(8) 0.2366(5) 0.043(2) Uani 1 1 d . . .
H33 H 0.3793 0.5177 0.2192 0.051 Uiso 1 1 calc R . .
C34 C 0.3055(4) 0.6849(5) 0.1902(4) 0.0092(16) Uiso 1 1 d . . .
H34 H 0.3045 0.6949 0.1408 0.011 Uiso 1 1 calc R . .
C35 C 0.2887(6) 0.6965(8) 0.3200(5) 0.044(2) Uani 1 1 d . . .
H35 H 0.2745 0.7189 0.3646 0.053 Uiso 1 1 calc R . .
N1 N 0.5569(4) 0.2074(6) 0.5265(4) 0.0361(18) Uani 1 1 d . . .
N2 N 0.4975(4) 0.3595(6) 0.4134(4) 0.0344(18) Uani 1 1 d . . .
N3 N 0.3365(4) 0.3820(6) 0.4730(4) 0.0309(17) Uani 1 1 d . . .
N4 N 0.4038(4) 0.1881(6) 0.5573(4) 0.0344(18) Uani 1 1 d . . .
Cu1 Cu 0.44730(6) 0.29068(9) 0.49045(5) 0.0339(4) Uani 1 1 d . . .
F1 F 0.6530(3) 0.1871(5) 0.2931(3) 0.0568(15) Uani 1 1 d . . .
F2 F 0.8034(4) 0.1571(5) 0.2383(3) 0.0709(17) Uani 1 1 d . . .
F3 F 0.8299(3) 0.2873(5) 0.5199(3) 0.0579(15) Uani 1 1 d . . .
F4 F 0.9683(4) 0.2077(5) 0.3199(3) 0.0773(18) Uani 1 1 d . . .
F5 F 0.9786(4) 0.2712(6) 0.4618(3) 0.0774(18) Uani 1 1 d . . .
F6 F 0.1695(3) 0.4713(5) 0.6169(3) 0.0613(15) Uani 1 1 d . . .
F7 F 0.0155(4) 0.4553(6) 0.6677(3) 0.0783(19) Uani 1 1 d . . .
F8 F -0.0711(4) 0.2330(6) 0.6685(3) 0.092(2) Uani 1 1 d . . .
F9 F -0.0045(4) 0.0300(6) 0.6098(4) 0.108(3) Uani 1 1 d . . .
F10 F 0.1481(4) 0.0462(5) 0.5555(3) 0.0761(18) Uani 1 1 d . . .
S1 S 0.2597(3) 0.7806(3) 0.24530(19) 0.0950(11) 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'
Cu Cu 0.3201 1.2651 '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'
S S 0.1246 0.1234 '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 C1 C18 112.5(8) . . ?
N1 C1 C2 109.4(7) . . ?
C18 C1 C2 137.7(9) . . ?
C3 C2 C1 106.4(8) . . ?
C3 C2 H2 126.8 . . ?
C1 C2 H2 126.8 . . ?
C2 C3 C4 107.9(8) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 H3 126.1 . . ?
N1 C4 C19 120.4(7) . . ?
N1 C4 C3 107.4(8) . . ?
C19 C4 C3 132.1(8) . . ?
N2 C5 C19 124.2(8) . . ?
N2 C5 C6 108.8(7) . . ?
C19 C5 C6 127.0(8) . . ?
C7 C6 C5 107.9(8) . . ?
C7 C6 H6 126.0 . . ?
C5 C6 H6 126.0 . . ?
C6 C7 C8 109.0(8) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
N2 C8 C9 123.6(7) . . ?
N2 C8 C7 107.5(7) . . ?
C9 C8 C7 128.9(8) . . ?
C8 C9 C10 124.2(7) . . ?
C8 C9 C32 117.2(7) . . ?
C10 C9 C32 118.5(7) . . ?
N3 C10 C9 124.4(7) . . ?
N3 C10 C11 108.1(7) . . ?
C9 C10 C11 127.4(8) . . ?
C12 C11 C10 109.1(7) . . ?
C12 C11 H11 125.5 . . ?
C10 C11 H11 125.5 . . ?
C11 C12 C13 108.1(7) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 H12 125.9 . . ?
N3 C13 C14 124.6(7) . . ?
N3 C13 C12 107.7(7) . . ?
C14 C13 C12 127.7(8) . . ?
C15 C14 C13 123.8(7) . . ?
C15 C14 C26 119.0(7) . . ?
C13 C14 C26 117.1(7) . . ?
C14 C15 N4 119.5(7) . . ?
C14 C15 C16 134.0(8) . . ?
N4 C15 C16 106.5(7) . . ?
C17 C16 C15 108.8(8) . . ?
C17 C16 H16 125.6 . . ?
C15 C16 H16 125.6 . . ?
C16 C17 C18 106.4(7) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 H17 126.8 . . ?
N4 C18 C1 111.6(8) . . ?
N4 C18 C17 109.7(7) . . ?
C1 C18 C17 138.6(8) . . ?
C4 C19 C5 123.4(8) . . ?
C4 C19 C20 119.8(7) . . ?
C5 C19 C20 116.8(8) . . ?
C21 C20 C25 115.7(8) . . ?
C21 C20 C19 121.4(8) . . ?
C25 C20 C19 122.9(8) . . ?
F1 C21 C20 120.4(8) . . ?
F1 C21 C22 116.6(8) . . ?
C20 C21 C22 123.0(8) . . ?
F2 C22 C23 120.8(9) . . ?
F2 C22 C21 119.6(9) . . ?
C23 C22 C21 119.6(9) . . ?
F4 C23 C22 120.3(9) . . ?
F4 C23 C24 119.8(9) . . ?
C22 C23 C24 119.8(9) . . ?
F5 C24 C23 121.3(9) . . ?
F5 C24 C25 119.2(9) . . ?
C23 C24 C25 119.4(9) . . ?
F3 C25 C20 120.8(8) . . ?
F3 C25 C24 116.8(9) . . ?
C20 C25 C24 122.4(9) . . ?
C27 C26 C31 115.6(8) . . ?
C27 C26 C14 123.6(8) . . ?
C31 C26 C14 120.8(8) . . ?
F6 C27 C26 120.0(8) . . ?
F6 C27 C28 115.6(8) . . ?
C26 C27 C28 124.3(9) . . ?
F7 C28 C27 121.7(10) . . ?
F7 C28 C29 119.8(9) . . ?
C27 C28 C29 118.6(9) . . ?
F8 C29 C30 118.8(11) . . ?
F8 C29 C28 120.8(10) . . ?
C30 C29 C28 120.4(9) . . ?
F9 C30 C29 121.4(9) . . ?
F9 C30 C31 119.7(10) . . ?
C29 C30 C31 118.8(10) . . ?
F10 C31 C26 121.0(8) . . ?
F10 C31 C30 116.7(9) . . ?
C26 C31 C30 122.2(9) . . ?
C35 C32 C33 110.3(8) . . ?
C35 C32 C9 123.9(8) . . ?
C33 C32 C9 125.8(7) . . ?
C32 C33 C34 114.1(7) . . ?
C32 C33 H33 123.0 . . ?
C34 C33 H33 123.0 . . ?
C33 C34 S1 105.9(5) . . ?
C33 C34 H34 127.0 . . ?
S1 C34 H34 127.0 . . ?
C32 C35 S1 113.4(7) . . ?
C32 C35 H35 123.3 . . ?
S1 C35 H35 123.3 . . ?
C1 N1 C4 108.7(7) . . ?
C1 N1 Cu1 115.1(6) . . ?
C4 N1 Cu1 130.8(6) . . ?
C5 N2 C8 106.8(7) . . ?
C5 N2 Cu1 125.9(6) . . ?
C8 N2 Cu1 123.4(5) . . ?
C10 N3 C13 106.9(6) . . ?
C10 N3 Cu1 123.2(5) . . ?
C13 N3 Cu1 125.4(5) . . ?
C18 N4 C15 108.4(7) . . ?
C18 N4 Cu1 116.7(6) . . ?
C15 N4 Cu1 132.5(6) . . ?
N4 Cu1 N1 82.2(3) . . ?
N4 Cu1 N2 166.9(3) . . ?
N1 Cu1 N2 91.2(3) . . ?
N4 Cu1 N3 91.4(3) . . ?
N1 Cu1 N3 169.1(3) . . ?
N2 Cu1 N3 96.7(3) . . ?
C35 S1 C34 96.3(4) . . ?
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
C1 N1 1.363(10) . ?
C1 C18 1.428(11) . ?
C1 C2 1.441(11) . ?
C2 C3 1.372(11) . ?
C2 H2 0.9300 . ?
C3 C4 1.455(11) . ?
C3 H3 0.9300 . ?
C4 N1 1.376(10) . ?
C4 C19 1.385(11) . ?
C5 N2 1.392(10) . ?
C5 C19 1.412(11) . ?
C5 C6 1.417(11) . ?
C6 C7 1.341(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.425(11) . ?
C7 H7 0.9300 . ?
C8 N2 1.399(9) . ?
C8 C9 1.400(10) . ?
C9 C10 1.419(11) . ?
C9 C32 1.482(11) . ?
C10 N3 1.386(9) . ?
C10 C11 1.425(10) . ?
C11 C12 1.333(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.432(11) . ?
C12 H12 0.9300 . ?
C13 N3 1.408(10) . ?
C13 C14 1.429(11) . ?
C14 C15 1.377(11) . ?
C14 C26 1.492(11) . ?
C15 N4 1.412(10) . ?
C15 C16 1.437(11) . ?
C16 C17 1.373(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.437(11) . ?
C17 H17 0.9300 . ?
C18 N4 1.352(9) . ?
C19 C20 1.512(11) . ?
C20 C21 1.366(11) . ?
C20 C25 1.374(12) . ?
C21 F1 1.353(9) . ?
C21 C22 1.384(12) . ?
C22 F2 1.348(9) . ?
C22 C23 1.351(12) . ?
C23 F4 1.343(10) . ?
C23 C24 1.360(13) . ?
C24 F5 1.337(10) . ?
C24 C25 1.391(12) . ?
C25 F3 1.349(9) . ?
C26 C27 1.353(11) . ?
C26 C31 1.385(12) . ?
C27 F6 1.352(10) . ?
C27 C28 1.364(12) . ?
C28 F7 1.338(10) . ?
C28 C29 1.369(13) . ?
C29 F8 1.352(10) . ?
C29 C30 1.360(13) . ?
C30 F9 1.353(11) . ?
C30 C31 1.388(12) . ?
C31 F10 1.353(10) . ?
C32 C35 1.378(11) . ?
C32 C33 1.412(11) . ?
C33 C34 1.480(10) . ?
C33 H33 0.9300 . ?
C34 S1 1.689(7) . ?
C34 H34 0.9300 . ?
C35 S1 1.660(9) . ?
C35 H35 0.9300 . ?
N1 Cu1 1.888(6) . ?
N2 Cu1 1.894(6) . ?
N3 Cu1 1.907(6) . ?
N4 Cu1 1.873(6) . ?
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 C1 C2 C3 -2.4(9) . . . . ?
C18 C1 C2 C3 169.3(10) . . . . ?
C1 C2 C3 C4 -0.6(9) . . . . ?
C2 C3 C4 N1 3.3(9) . . . . ?
C2 C3 C4 C19 -172.8(9) . . . . ?
N2 C5 C6 C7 1.0(10) . . . . ?
C19 C5 C6 C7 -177.8(8) . . . . ?
C5 C6 C7 C8 -0.6(10) . . . . ?
C6 C7 C8 N2 0.0(10) . . . . ?
C6 C7 C8 C9 -177.5(8) . . . . ?
N2 C8 C9 C10 13.5(13) . . . . ?
C7 C8 C9 C10 -169.3(8) . . . . ?
N2 C8 C9 C32 -164.3(7) . . . . ?
C7 C8 C9 C32 12.9(13) . . . . ?
C8 C9 C10 N3 8.5(12) . . . . ?
C32 C9 C10 N3 -173.7(7) . . . . ?
C8 C9 C10 C11 -168.2(8) . . . . ?
C32 C9 C10 C11 9.6(12) . . . . ?
N3 C10 C11 C12 -0.9(9) . . . . ?
C9 C10 C11 C12 176.2(8) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 N3 1.4(9) . . . . ?
C11 C12 C13 C14 -175.9(8) . . . . ?
N3 C13 C14 C15 -12.1(12) . . . . ?
C12 C13 C14 C15 164.9(8) . . . . ?
N3 C13 C14 C26 169.8(7) . . . . ?
C12 C13 C14 C26 -13.3(12) . . . . ?
C13 C14 C15 N4 -4.1(12) . . . . ?
C26 C14 C15 N4 174.0(7) . . . . ?
C13 C14 C15 C16 174.4(8) . . . . ?
C26 C14 C15 C16 -7.5(14) . . . . ?
C14 C15 C16 C17 -176.5(9) . . . . ?
N4 C15 C16 C17 2.1(9) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
N1 C1 C18 N4 15.2(10) . . . . ?
C2 C1 C18 N4 -156.2(10) . . . . ?
N1 C1 C18 C17 -165.0(10) . . . . ?
C2 C1 C18 C17 23.6(19) . . . . ?
C16 C17 C18 N4 -2.6(10) . . . . ?
C16 C17 C18 C1 177.6(10) . . . . ?
N1 C4 C19 C5 -5.2(12) . . . . ?
C3 C4 C19 C5 170.6(8) . . . . ?
N1 C4 C19 C20 175.7(7) . . . . ?
C3 C4 C19 C20 -8.6(14) . . . . ?
N2 C5 C19 C4 -14.5(13) . . . . ?
C6 C5 C19 C4 164.2(8) . . . . ?
N2 C5 C19 C20 164.7(8) . . . . ?
C6 C5 C19 C20 -16.6(12) . . . . ?
C4 C19 C20 C21 119.6(9) . . . . ?
C5 C19 C20 C21 -59.6(11) . . . . ?
C4 C19 C20 C25 -60.7(11) . . . . ?
C5 C19 C20 C25 120.1(9) . . . . ?
C25 C20 C21 F1 179.0(7) . . . . ?
C19 C20 C21 F1 -1.3(12) . . . . ?
C25 C20 C21 C22 -1.5(13) . . . . ?
C19 C20 C21 C22 178.2(8) . . . . ?
F1 C21 C22 F2 -2.2(12) . . . . ?
C20 C21 C22 F2 178.3(8) . . . . ?
F1 C21 C22 C23 177.4(8) . . . . ?
C20 C21 C22 C23 -2.1(14) . . . . ?
F2 C22 C23 F4 1.4(13) . . . . ?
C21 C22 C23 F4 -178.2(8) . . . . ?
F2 C22 C23 C24 -176.8(8) . . . . ?
C21 C22 C23 C24 3.5(14) . . . . ?
F4 C23 C24 F5 1.0(14) . . . . ?
C22 C23 C24 F5 179.2(8) . . . . ?
F4 C23 C24 C25 -179.7(8) . . . . ?
C22 C23 C24 C25 -1.4(14) . . . . ?
C21 C20 C25 F3 -177.9(7) . . . . ?
C19 C20 C25 F3 2.4(12) . . . . ?
C21 C20 C25 C24 3.7(12) . . . . ?
C19 C20 C25 C24 -176.0(8) . . . . ?
F5 C24 C25 F3 -1.4(12) . . . . ?
C23 C24 C25 F3 179.2(8) . . . . ?
F5 C24 C25 C20 177.0(8) . . . . ?
C23 C24 C25 C20 -2.4(14) . . . . ?
C15 C14 C26 C27 121.8(9) . . . . ?
C13 C14 C26 C27 -59.9(11) . . . . ?
C15 C14 C26 C31 -57.6(12) . . . . ?
C13 C14 C26 C31 120.7(9) . . . . ?
C31 C26 C27 F6 179.3(8) . . . . ?
C14 C26 C27 F6 -0.1(13) . . . . ?
C31 C26 C27 C28 1.2(14) . . . . ?
C14 C26 C27 C28 -178.2(9) . . . . ?
F6 C27 C28 F7 1.9(13) . . . . ?
C26 C27 C28 F7 -179.9(8) . . . . ?
F6 C27 C28 C29 -178.4(8) . . . . ?
C26 C27 C28 C29 -0.1(15) . . . . ?
F7 C28 C29 F8 -1.0(14) . . . . ?
C27 C28 C29 F8 179.3(8) . . . . ?
F7 C28 C29 C30 178.4(9) . . . . ?
C27 C28 C29 C30 -1.3(15) . . . . ?
F8 C29 C30 F9 1.6(16) . . . . ?
C28 C29 C30 F9 -177.8(9) . . . . ?
F8 C29 C30 C31 -179.0(9) . . . . ?
C28 C29 C30 C31 1.5(16) . . . . ?
C27 C26 C31 F10 176.5(8) . . . . ?
C14 C26 C31 F10 -4.1(13) . . . . ?
C27 C26 C31 C30 -0.9(14) . . . . ?
C14 C26 C31 C30 178.6(9) . . . . ?
F9 C30 C31 F10 1.5(15) . . . . ?
C29 C30 C31 F10 -177.9(9) . . . . ?
F9 C30 C31 C26 179.0(9) . . . . ?
C29 C30 C31 C26 -0.4(16) . . . . ?
C8 C9 C32 C35 -131.5(9) . . . . ?
C10 C9 C32 C35 50.5(11) . . . . ?
C8 C9 C32 C33 46.3(11) . . . . ?
C10 C9 C32 C33 -131.6(8) . . . . ?
C35 C32 C33 C34 -1.7(9) . . . . ?
C9 C32 C33 C34 -179.8(7) . . . . ?
C32 C33 C34 S1 1.9(8) . . . . ?
C33 C32 C35 S1 0.6(9) . . . . ?
C9 C32 C35 S1 178.7(6) . . . . ?
C18 C1 N1 C4 -169.4(7) . . . . ?
C2 C1 N1 C4 4.5(9) . . . . ?
C18 C1 N1 Cu1 -12.5(9) . . . . ?
C2 C1 N1 Cu1 161.4(6) . . . . ?
C19 C4 N1 C1 171.9(7) . . . . ?
C3 C4 N1 C1 -4.8(9) . . . . ?
C19 C4 N1 Cu1 19.8(12) . . . . ?
C3 C4 N1 Cu1 -156.8(6) . . . . ?
C19 C5 N2 C8 177.9(7) . . . . ?
C6 C5 N2 C8 -1.0(9) . . . . ?
C19 C5 N2 Cu1 19.7(12) . . . . ?
C6 C5 N2 Cu1 -159.2(6) . . . . ?
C9 C8 N2 C5 178.3(7) . . . . ?
C7 C8 N2 C5 0.6(9) . . . . ?
C9 C8 N2 Cu1 -22.8(11) . . . . ?
C7 C8 N2 Cu1 159.5(5) . . . . ?
C9 C10 N3 C13 -175.5(7) . . . . ?
C11 C10 N3 C13 1.7(8) . . . . ?
C9 C10 N3 Cu1 -18.1(10) . . . . ?
C11 C10 N3 Cu1 159.1(5) . . . . ?
C14 C13 N3 C10 175.5(7) . . . . ?
C12 C13 N3 C10 -1.9(8) . . . . ?
C14 C13 N3 Cu1 18.7(11) . . . . ?
C12 C13 N3 Cu1 -158.7(5) . . . . ?
C1 C18 N4 C15 -176.2(7) . . . . ?
C17 C18 N4 C15 3.9(9) . . . . ?
C1 C18 N4 Cu1 -11.6(9) . . . . ?
C17 C18 N4 Cu1 168.5(5) . . . . ?
C14 C15 N4 C18 175.2(7) . . . . ?
C16 C15 N4 C18 -3.7(9) . . . . ?
C14 C15 N4 Cu1 13.9(11) . . . . ?
C16 C15 N4 Cu1 -165.0(6) . . . . ?
C18 N4 Cu1 N1 4.0(6) . . . . ?
C15 N4 Cu1 N1 164.1(8) . . . . ?
C18 N4 Cu1 N2 64.3(15) . . . . ?
C15 N4 Cu1 N2 -135.6(11) . . . . ?
C18 N4 Cu1 N3 -167.2(6) . . . . ?
C15 N4 Cu1 N3 -7.1(7) . . . . ?
C1 N1 Cu1 N4 5.0(6) . . . . ?
C4 N1 Cu1 N4 155.7(8) . . . . ?
C1 N1 Cu1 N2 -163.6(6) . . . . ?
C4 N1 Cu1 N2 -12.9(7) . . . . ?
C1 N1 Cu1 N3 59.3(17) . . . . ?
C4 N1 Cu1 N3 -150.0(13) . . . . ?
C5 N2 Cu1 N4 -65.9(15) . . . . ?
C8 N2 Cu1 N4 139.3(11) . . . . ?
C5 N2 Cu1 N1 -6.4(7) . . . . ?
C8 N2 Cu1 N1 -161.2(6) . . . . ?
C5 N2 Cu1 N3 166.1(7) . . . . ?
C8 N2 Cu1 N3 11.3(6) . . . . ?
C10 N3 Cu1 N4 -161.9(6) . . . . ?
C13 N3 Cu1 N4 -8.7(6) . . . . ?
C10 N3 Cu1 N1 144.5(14) . . . . ?
C13 N3 Cu1 N1 -62.3(17) . . . . ?
C10 N3 Cu1 N2 7.8(6) . . . . ?
C13 N3 Cu1 N2 161.0(6) . . . . ?
C32 C35 S1 C34 0.5(7) . . . . ?
C33 C34 S1 C35 -1.3(6) . . . . ?
