#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/70/2207074.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207074
loop_
_publ_author_name
'Robert T. Stibrany'
'Harvey J. Schugar'
'Joseph A. Potenza'
_publ_section_title
;A copper(II)--oxalate compound resulting from the fixation of carbon dioxide:
 μ-oxalato-bis[bis(1-benzyl-1H-pyrazole)(trifluoromethanesulfonato)copper(II)]
;
_journal_coeditor_code           TK6256
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1904
_journal_page_last               m1906
_journal_paper_doi               10.1107/S160053680502739X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu2 (C F3 O3 S)2 (C2 O4) (C10 H10 N2)4]'
_chemical_formula_moiety         'C44 H40 Cu2 F6 N8 O10 S2'
_chemical_formula_sum            'C44 H40 Cu2 F6 N8 O10 S2'
_chemical_formula_weight         1146.05
_chemical_name_systematic
;
μ-oxalato-1κ²O¹,O²:2κ²O^1'^,O^2'^-bis[bis(1-benzyl-1H-pyrazole-
\kN²)(trifluoromethanesulfonato-\kO)copper(II)]
;
_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           SHELXL97
_cell_angle_alpha                87.389(4)
_cell_angle_beta                 75.577(4)
_cell_angle_gamma                65.539(4)
_cell_formula_units_Z            1
_cell_length_a                   10.8432(5)
_cell_length_b                   11.0190(5)
_cell_length_c                   11.4895(5)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    298.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.5
_cell_volume                     1207.60(11)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996) and ORTEP32 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298.0(10)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.018
_diffrn_reflns_av_sigmaI/netI    0.020
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            12405
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.8
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Blessing, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomboid
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.00
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4166
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.00
_refine_ls_R_factor_all          0.036
_refine_ls_R_factor_gt           0.033
_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)+(0.0818P)²+0.5052P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.104
_refine_ls_wR_factor_ref         0.111
_reflns_number_gt                3841
_reflns_number_total             4166
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            tk6256.cif
_cod_data_source_block           I
_cod_database_code               2207074
_cod_database_fobs_code          2207074
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
Cu 0.87628(3) 0.66336(3) 0.18987(2) 0.03501(13) Uani d . 1 Cu
S 0.94478(6) 0.34381(6) 0.29384(5) 0.03783(17) Uani d . 1 S
F1 1.1663(2) 0.12834(18) 0.3042(2) 0.0849(6) Uani d . 1 F
F2 1.1277(2) 0.2934(2) 0.42237(19) 0.0823(6) Uani d . 1 F
F3 1.21141(18) 0.2921(2) 0.2332(2) 0.0746(5) Uani d . 1 F
O1 0.91087(19) 0.48368(17) 0.31679(16) 0.0457(4) Uani d . 1 O
O11 0.82342(16) 0.58593(16) 0.06792(14) 0.0385(4) Uani d . 1 O
O12 1.06845(17) 0.56675(17) 0.08787(14) 0.0392(4) Uani d . 1 O
O2 0.8657(2) 0.29151(19) 0.38333(18) 0.0554(5) Uani d . 1 O
O3 0.9633(2) 0.3058(2) 0.17093(17) 0.0565(5) Uani d . 1 O
N11 0.9346(2) 0.7739(2) 0.27735(18) 0.0404(5) Uani d . 1 N
N12 1.0489(2) 0.7376(2) 0.32118(18) 0.0405(5) Uani d . 1 N
N31 0.6780(2) 0.7552(2) 0.28507(18) 0.0398(5) Uani d . 1 N
N32 0.5597(2) 0.8206(2) 0.2480(2) 0.0490(5) Uani d . 1 N
C1 1.1211(3) 0.2601(3) 0.3153(3) 0.0528(7) Uani d . 1 C
C11 1.0707(2) 0.4946(2) 0.0058(2) 0.0339(5) Uani d . 1 C
C13 1.0562(3) 0.8459(3) 0.3621(3) 0.0547(7) Uani d . 1 C
H13 1.1247 0.8459 0.3973 0.066 Uiso calc R 1 H
C14 0.9455(3) 0.9561(3) 0.3431(3) 0.0573(7) Uani d . 1 C
H14 0.9237 1.0450 0.3618 0.069 Uiso calc R 1 H
C15 0.8730(3) 0.9071(3) 0.2903(3) 0.0517(6) Uani d . 1 C
H15 0.7919 0.9599 0.2667 0.062 Uiso calc R 1 H
C21 1.3528(3) 0.5934(3) 0.1795(3) 0.0541(7) Uani d . 1 C
H21 1.2978 0.6316 0.1258 0.065 Uiso calc R 1 H
C22 1.4941(3) 0.5621(3) 0.1445(3) 0.0593(7) Uani d . 1 C
H22 1.5336 0.5804 0.0680 0.071 Uiso calc R 1 H
C23 1.5769(3) 0.5042(3) 0.2220(3) 0.0583(7) Uani d . 1 C
H23 1.6724 0.4828 0.1979 0.070 Uiso calc R 1 H
C24 1.5189(3) 0.4781(3) 0.3344(3) 0.0580(7) Uani d . 1 C
H24 1.5751 0.4381 0.3869 0.070 Uiso calc R 1 H
C25 1.3765(3) 0.5112(3) 0.3706(2) 0.0488(6) Uani d . 1 C
H25 1.3376 0.4943 0.4480 0.059 Uiso calc R 1 H
C26 1.2918(3) 0.5686(2) 0.2938(2) 0.0399(5) Uani d . 1 C
C27 1.1380(3) 0.5980(2) 0.3325(2) 0.0420(5) Uani d . 1 C
H27A 1.1192 0.5414 0.2835 0.050 Uiso calc R 1 H
H27B 1.1148 0.5766 0.4157 0.050 Uiso calc R 1 H
C33 0.4481(3) 0.8550(3) 0.3418(4) 0.0718(10) Uani d . 1 C
H33 0.3554 0.9019 0.3388 0.086 Uiso calc R 1 H
C34 0.4921(4) 0.8102(4) 0.4422(3) 0.0750(10) Uani d . 1 C
H34 0.4371 0.8189 0.5204 0.090 Uiso calc R 1 H
C35 0.6363(3) 0.7488(3) 0.4036(3) 0.0548(7) Uani d . 1 C
H35 0.6960 0.7086 0.4533 0.066 Uiso calc R 1 H
C41 0.7551(3) 0.9249(3) 0.0121(3) 0.0612(8) Uani d . 1 C
H41 0.8004 0.8407 -0.0281 0.073 Uiso calc R 1 H
C42 0.8153(5) 1.0140(5) -0.0117(4) 0.0862(12) Uani d . 1 C
H42 0.9013 0.9903 -0.0676 0.103 Uiso calc R 1 H
C43 0.7466(6) 1.1404(5) 0.0487(5) 0.1004(15) Uani d . 1 C
H43 0.7868 1.2013 0.0338 0.121 Uiso calc R 1 H
C44 0.6189(6) 1.1745(4) 0.1304(4) 0.0908(13) Uani d . 1 C
H44 0.5721 1.2590 0.1701 0.109 Uiso calc R 1 H
C45 0.5611(4) 1.0847(3) 0.1530(3) 0.0691(9) Uani d . 1 C
H45 0.4750 1.1083 0.2087 0.083 Uiso calc R 1 H
C46 0.6285(3) 0.9591(3) 0.0946(2) 0.0487(6) Uani d . 1 C
C47 0.5646(3) 0.8599(3) 0.1238(3) 0.0549(7) Uani d . 1 C
H47A 0.4704 0.8989 0.1127 0.066 Uiso calc R 1 H
H47B 0.6192 0.7812 0.0687 0.066 Uiso calc R 1 H
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12 Cu O11 . . 83.76(6) y
O12 Cu N11 . . 92.34(8) y
O11 Cu N11 . . 164.51(8) y
O12 Cu N31 . . 176.05(7) y
O11 Cu N31 . . 92.30(7) y
N11 Cu N31 . . 91.52(8) y
O12 Cu O1 . . 90.13(7) y
O11 Cu O1 . . 96.14(7) y
N11 Cu O1 . . 98.86(8) y
N31 Cu O1 . . 90.07(7) y
O2 S O3 . . 116.45(13) ?
O2 S O1 . . 114.14(12) ?
O3 S O1 . . 114.53(11) ?
O2 S C1 . . 103.23(13) ?
O3 S C1 . . 103.09(13) ?
O1 S C1 . . 102.91(12) ?
S O1 Cu . . 132.08(11) ?
C11 O11 Cu 2_765 . 111.29(14) ?
C11 O12 Cu . . 111.28(14) ?
C15 N11 N12 . . 105.6(2) ?
C15 N11 Cu . . 124.21(18) ?
N12 N11 Cu . . 129.73(15) ?
C13 N12 N11 . . 110.3(2) ?
C13 N12 C27 . . 127.1(2) ?
N11 N12 C27 . . 122.21(19) ?
C35 N31 N32 . . 105.8(2) ?
C35 N31 Cu . . 123.64(18) ?
N32 N31 Cu . . 130.18(17) ?
C33 N32 N31 . . 110.0(2) ?
C33 N32 C47 . . 128.1(2) ?
N31 N32 C47 . . 121.4(2) ?
F2 C1 F1 . . 108.5(2) ?
F2 C1 F3 . . 106.9(3) ?
F1 C1 F3 . . 107.0(2) ?
F2 C1 S . . 112.1(2) ?
F1 C1 S . . 111.0(2) ?
F3 C1 S . . 111.2(2) ?
O11 C11 O12 2_765 . 126.9(2) ?
O11 C11 C11 2_765 2_765 116.3(2) ?
O12 C11 C11 . 2_765 116.7(2) ?
N12 C13 C14 . . 108.0(2) ?
N12 C13 H13 . . 126.0 ?
C14 C13 H13 . . 126.0 ?
C13 C14 C15 . . 105.2(2) ?
C13 C14 H14 . . 127.4 ?
C15 C14 H14 . . 127.4 ?
N11 C15 C14 . . 110.9(3) ?
N11 C15 H15 . . 124.5 ?
C14 C15 H15 . . 124.5 ?
C22 C21 C26 . . 120.7(3) ?
C22 C21 H21 . . 119.7 ?
C26 C21 H21 . . 119.7 ?
C23 C22 C21 . . 120.3(3) ?
C23 C22 H22 . . 119.8 ?
C21 C22 H22 . . 119.8 ?
C24 C23 C22 . . 119.8(3) ?
C24 C23 H23 . . 120.1 ?
C22 C23 H23 . . 120.1 ?
C23 C24 C25 . . 120.1(3) ?
C23 C24 H24 . . 120.0 ?
C25 C24 H24 . . 120.0 ?
C26 C25 C24 . . 120.9(3) ?
C26 C25 H25 . . 119.5 ?
C24 C25 H25 . . 119.5 ?
C25 C26 C21 . . 118.2(2) ?
C25 C26 C27 . . 120.3(2) ?
C21 C26 C27 . . 121.5(2) ?
N12 C27 C26 . . 112.3(2) ?
N12 C27 H27A . . 109.1 ?
C26 C27 H27A . . 109.1 ?
N12 C27 H27B . . 109.1 ?
C26 C27 H27B . . 109.1 ?
H27A C27 H27B . . 107.9 ?
N32 C33 C34 . . 108.7(3) ?
N32 C33 H33 . . 125.6 ?
C34 C33 H33 . . 125.6 ?
C33 C34 C35 . . 105.1(3) ?
C33 C34 H34 . . 127.5 ?
C35 C34 H34 . . 127.5 ?
N31 C35 C34 . . 110.5(3) ?
N31 C35 H35 . . 124.8 ?
C34 C35 H35 . . 124.8 ?
C46 C41 C42 . . 120.6(3) ?
C46 C41 H41 . . 119.7 ?
C42 C41 H41 . . 119.7 ?
C41 C42 C43 . . 119.5(4) ?
C41 C42 H42 . . 120.3 ?
C43 C42 H42 . . 120.3 ?
C44 C43 C42 . . 119.7(4) ?
C44 C43 H43 . . 120.2 ?
C42 C43 H43 . . 120.2 ?
C45 C44 C43 . . 120.0(4) ?
C45 C44 H44 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C44 C45 C46 . . 120.9(4) ?
C44 C45 H45 . . 119.6 ?
C46 C45 H45 . . 119.6 ?
C41 C46 C45 . . 119.4(3) ?
C41 C46 C47 . . 120.6(3) ?
C45 C46 C47 . . 120.0(3) ?
N32 C47 C46 . . 111.4(2) ?
N32 C47 H47A . . 109.3 ?
C46 C47 H47A . . 109.3 ?
N32 C47 H47B . . 109.3 ?
C46 C47 H47B . . 109.3 ?
H47A C47 H47B . . 108.0 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu O12 . 1.9771(16) y
Cu O11 . 1.9834(16) y
Cu N11 . 1.990(2) y
Cu N31 . 1.992(2) y
Cu O1 . 2.3626(17) y
S O2 . 1.428(2) ?
S O3 . 1.433(2) ?
S O1 . 1.4490(18) ?
S C1 . 1.822(3) ?
F1 C1 . 1.327(3) ?
F2 C1 . 1.327(4) ?
F3 C1 . 1.330(4) ?
O11 C11 2_765 1.250(3) ?
O12 C11 . 1.250(3) ?
N11 C15 . 1.335(3) ?
N11 N12 . 1.353(3) ?
N12 C13 . 1.342(3) ?
N12 C27 . 1.459(3) ?
N31 C35 . 1.332(4) ?
N31 N32 . 1.351(3) ?
N32 C33 . 1.333(4) ?
N32 C47 . 1.467(4) ?
C11 O11 2_765 1.250(3) ?
C11 C11 2_765 1.527(4) ?
C13 C14 . 1.365(4) ?
C13 H13 . 0.9300 ?
C14 C15 . 1.377(4) ?
C14 H14 . 0.9300 ?
C15 H15 . 0.9300 ?
C21 C22 . 1.377(4) ?
C21 C26 . 1.387(4) ?
C21 H21 . 0.9300 ?
C22 C23 . 1.370(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.363(5) ?
C23 H23 . 0.9300 ?
C24 C25 . 1.385(4) ?
C24 H24 . 0.9300 ?
C25 C26 . 1.377(4) ?
C25 H25 . 0.9300 ?
C26 C27 . 1.511(3) ?
C27 H27A . 0.9700 ?
C27 H27B . 0.9700 ?
C33 C34 . 1.352(5) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.381(4) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C41 C46 . 1.372(4) ?
C41 C42 . 1.372(6) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.396(7) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.376(7) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.360(6) ?
C44 H44 . 0.9300 ?
C45 C46 . 1.380(4) ?
C45 H45 . 0.9300 ?
C46 C47 . 1.505(4) ?
C47 H47A . 0.9700 ?
C47 H47B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C27 H27A F3 1_555 0.97 2.54 3.313(3) 136
C27 H27A O1 1_555 0.97 2.53 3.240(4) 130
C27 H27A O12 1_555 0.97 2.42 3.154(3) 132
C41 H41 O3 2_765 0.93 2.57 3.327(4) 139
C47 H47B O11 1_555 0.97 2.36 3.109(4) 133
C14 H14 O2 1_565 0.93 2.53 3.454(4) 172
C23 H23 O11 1_655 0.93 2.52 3.253(4) 135
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_site_symmetry_4
_geom_torsion
O2 S O1 Cu . -136.62(14)
O3 S O1 Cu . 1.19(19)
C1 S O1 Cu . 112.29(16)
O12 Cu O1 S . -59.49(15)
O11 Cu O1 S . 24.25(15)
N11 Cu O1 S . -151.88(15)
N31 Cu O1 S . 116.57(15)
O12 Cu O11 C11 2_765 6.67(15)
N11 Cu O11 C11 2_765 82.8(3)
N31 Cu O11 C11 2_765 -173.11(16)
O1 Cu O11 C11 2_765 -82.79(16)
O11 Cu O12 C11 . -6.57(15)
N11 Cu O12 C11 . -171.54(16)
O12 Cu N11 C15 . 127.3(2)
O11 Cu N11 C15 . 52.3(4)
N31 Cu N11 C15 . -51.9(2)
O1 Cu N11 C15 . -142.2(2)
O12 Cu N11 N12 . -43.4(2)
O11 Cu N11 N12 . -118.4(3)
N31 Cu N11 N12 . 137.4(2)
O1 Cu N11 N12 . 47.1(2)
C15 N11 N12 C13 . 1.1(3)
Cu N11 N12 C13 . 173.07(19)
C15 N11 N12 C27 . 174.6(2)
Cu N11 N12 C27 . -13.4(3)
O11 Cu N31 C35 . 130.9(2)
N11 Cu N31 C35 . -64.2(2)
O1 Cu N31 C35 . 34.7(2)
O11 Cu N31 N32 . -40.8(2)
N11 Cu N31 N32 . 124.2(2)
O1 Cu N31 N32 . -137.0(2)
C35 N31 N32 C33 . 0.8(3)
Cu N31 N32 C33 . 173.6(2)
C35 N31 N32 C47 . 173.1(2)
Cu N31 N32 C47 . -14.1(4)
O2 S C1 F2 . -64.0(2)
O3 S C1 F2 . 174.3(2)
O1 S C1 F2 . 55.0(2)
O2 S C1 F1 . 57.4(2)
O3 S C1 F1 . -64.2(2)
O1 S C1 F1 . 176.4(2)
O2 S C1 F3 . 176.4(2)
O3 S C1 F3 . 54.7(2)
O1 S C1 F3 . -64.6(2)
Cu O12 C11 O11 2_765 -174.42(19)
Cu O12 C11 C11 2_765 5.4(3)
N11 N12 C13 C14 . -1.0(3)
C27 N12 C13 C14 . -174.1(2)
N12 C13 C14 C15 . 0.4(4)
N12 N11 C15 C14 . -0.8(3)
Cu N11 C15 C14 . -173.3(2)
C13 C14 C15 N11 . 0.2(4)
C26 C21 C22 C23 . 0.9(5)
C21 C22 C23 C24 . -0.3(5)
C22 C23 C24 C25 . -0.6(5)
C23 C24 C25 C26 . 1.0(4)
C24 C25 C26 C21 . -0.5(4)
C24 C25 C26 C27 . 177.1(3)
C22 C21 C26 C25 . -0.4(4)
C22 C21 C26 C27 . -178.0(3)
C13 N12 C27 C26 . -49.6(3)
N11 N12 C27 C26 . 138.0(2)
C25 C26 C27 N12 . 125.4(3)
C21 C26 C27 N12 . -57.1(3)
N31 N32 C33 C34 . -1.0(4)
C47 N32 C33 C34 . -172.7(3)
N32 C33 C34 C35 . 0.8(4)
N32 N31 C35 C34 . -0.2(3)
Cu N31 C35 C34 . -173.6(2)
C33 C34 C35 N31 . -0.4(4)
C46 C41 C42 C43 . -0.2(6)
C41 C42 C43 C44 . -0.5(6)
C42 C43 C44 C45 . 0.8(7)
C43 C44 C45 C46 . -0.3(6)
C42 C41 C46 C45 . 0.7(5)
C42 C41 C46 C47 . -178.0(3)
C44 C45 C46 C41 . -0.4(5)
C44 C45 C46 C47 . 178.2(3)
C33 N32 C47 C46 . 107.3(4)
N31 N32 C47 C46 . -63.6(3)
C41 C46 C47 N32 . 113.1(3)
C45 C46 C47 N32 . -65.5(3)
