#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/39/4313908.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_4313908
loop_
_publ_author_name
'Christian Brückner'
'Raymond P. Briñas'
'Jeanette A. Krause Bauer'
_publ_contact_author_address
;   Department of Chemistry
    University of Connecticut
    Storrs, CT 06269-3060
;
_publ_contact_author_email       c.bruckner@uconn.edu
_publ_contact_author_fax         '860 486 2981'
_publ_contact_author_name        'Dr. Christian Bruckner'
_publ_contact_author_phone       '860 486 2743'
_publ_section_title
;
 X-ray Structure and Variable Temperature NMR Spectra of
 [meso-Triarylcorrolato]copper(III)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4495
_journal_page_last               4497
_journal_paper_doi               10.1021/ic034080u
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C37 H23 Cu N4'
_chemical_formula_weight         587.13
_chemical_name_systematic
; 
 [5,10,15-triphenylcorrolato]Cu(III) 
;
_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                111.9860(10)
_cell_angle_beta                 93.5650(10)
_cell_angle_gamma                98.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   9.7915(7)
_cell_length_b                   11.7732(8)
_cell_length_c                   12.4638(9)
_cell_measurement_reflns_used    1860
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.71
_cell_measurement_theta_min      2.84
_cell_volume                     1304.50(16)
_computing_cell_refinement       'Bruker SAINT v6.02A'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v6.02A'
_computing_molecular_graphics    'Bruker SHELXTL v6.1'
_computing_publication_material  'Bruker SHELXTL v6.1'
_computing_structure_refinement  'Bruker SHELXTL v6.1'
_computing_structure_solution    'Bruker SHELXTL v6.1'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.85
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SMART 1K Platform CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10982
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  0.9659
_exptl_absorpt_correction_T_min  0.8801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick, 1996'
_exptl_crystal_colour            'deep purple'
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.234
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         4428
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0605
_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)+(0.0349P)²+2.6145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1188
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                2925
_reflns_number_total             4428
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ic034080usi20030501_093104.cif
_cod_data_source_block           TPPCu
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:
data name '_publ_contact_author_addres' replaced with
'_publ_contact_author_address' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4313908
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
Cu Cu 0.77623(7) 0.53581(6) 0.52836(6) 0.0192(2) Uani 1 1 d . . .
N1 N 0.8875(4) 0.6721(4) 0.6540(3) 0.0191(10) Uani 1 1 d . . .
N2 N 0.8622(4) 0.5670(4) 0.4077(3) 0.0201(10) Uani 1 1 d . . .
N3 N 0.6694(5) 0.3820(4) 0.4208(4) 0.0215(11) Uani 1 1 d . . .
N4 N 0.6506(4) 0.5064(4) 0.6288(3) 0.0195(10) Uani 1 1 d . . .
C1 C 0.8562(5) 0.7175(5) 0.7678(4) 0.0167(12) Uani 1 1 d . . .
C2 C 0.9327(5) 0.8441(5) 0.8254(4) 0.0216(12) Uani 1 1 d . . .
H2 H 0.9326 0.8972 0.9046 0.026 Uiso 1 1 calc R . .
C3 C 1.0041(5) 0.8742(5) 0.7481(4) 0.0225(13) Uani 1 1 d . . .
H3 H 1.0618 0.9525 0.7623 0.027 Uiso 1 1 calc R . .
C4 C 0.9780(5) 0.7688(5) 0.6423(4) 0.0215(13) Uani 1 1 d . . .
C5 C 1.0289(5) 0.7585(5) 0.5350(4) 0.0197(12) Uani 1 1 d . . .
C6 C 0.9828(5) 0.6560(5) 0.4287(5) 0.0201(12) Uani 1 1 d . . .
C7 C 1.0495(5) 0.6256(5) 0.3264(4) 0.0210(12) Uani 1 1 d . . .
H7 H 1.1340 0.6712 0.3175 0.025 Uiso 1 1 calc R . .
C8 C 0.9715(5) 0.5200(5) 0.2436(4) 0.0209(13) Uani 1 1 d . . .
H8 H 0.9914 0.4785 0.1664 0.025 Uiso 1 1 calc R . .
C9 C 0.8534(5) 0.4823(5) 0.2936(4) 0.0176(12) Uani 1 1 d . . .
C10 C 0.7473(5) 0.3734(5) 0.2374(4) 0.0181(12) Uani 1 1 d . . .
C11 C 0.6522(5) 0.3298(5) 0.2995(4) 0.0193(12) Uani 1 1 d . . .
C12 C 0.5263(5) 0.2396(5) 0.2620(5) 0.0229(13) Uani 1 1 d . . .
H12 H 0.4903 0.1857 0.1838 0.028 Uiso 1 1 calc R . .
C13 C 0.4659(6) 0.2449(5) 0.3605(5) 0.0227(13) Uani 1 1 d . . .
H13 H 0.3798 0.1960 0.3622 0.027 Uiso 1 1 calc R . .
C14 C 0.5542(5) 0.3349(5) 0.4570(4) 0.0186(12) Uani 1 1 d . . .
C15 C 0.5549(6) 0.3984(5) 0.5817(5) 0.0249(13) Uani 1 1 d . . .
C16 C 0.4905(6) 0.3775(5) 0.6718(5) 0.0253(13) Uani 1 1 d . . .
H16 H 0.4153 0.3117 0.6628 0.030 Uiso 1 1 calc R . .
C17 C 0.5561(6) 0.4700(5) 0.7760(5) 0.0247(13) Uani 1 1 d . . .
H17 H 0.5356 0.4782 0.8518 0.030 Uiso 1 1 calc R . .
C18 C 0.6602(5) 0.5511(5) 0.7495(4) 0.0179(12) Uani 1 1 d . . .
C19 C 0.7607(5) 0.6557(4) 0.8172(4) 0.0142(11) Uani 1 1 d . . .
C20 C 0.7693(5) 0.7030(5) 0.9468(4) 0.0169(12) Uani 1 1 d . . .
C21 C 0.8973(5) 0.7284(5) 1.0159(4) 0.0208(12) Uani 1 1 d . . .
H21 H 0.9796 0.7203 0.9794 0.025 Uiso 1 1 calc R . .
C22 C 0.9074(5) 0.7645(5) 1.1345(4) 0.0221(13) Uani 1 1 d . . .
H22 H 0.9954 0.7799 1.1794 0.026 Uiso 1 1 calc R . .
C23 C 0.7873(6) 0.7784(5) 1.1889(5) 0.0299(14) Uani 1 1 d . . .
H23 H 0.7927 0.8030 1.2710 0.036 Uiso 1 1 calc R . .
C24 C 0.6618(6) 0.7563(5) 1.1230(5) 0.0313(15) Uani 1 1 d . . .
H24 H 0.5806 0.7673 1.1607 0.038 Uiso 1 1 calc R . .
C25 C 0.6497(6) 0.7183(5) 1.0029(5) 0.0272(14) Uani 1 1 d . . .
H25 H 0.5612 0.7026 0.9588 0.033 Uiso 1 1 calc R . .
C26 C 1.1375(5) 0.8611(4) 0.5341(4) 0.0159(11) Uani 1 1 d . . .
C27 C 1.2593(6) 0.9039(5) 0.6107(4) 0.0232(13) Uani 1 1 d . . .
H27 H 1.2728 0.8706 0.6684 0.028 Uiso 1 1 calc R . .
C28 C 1.3634(6) 0.9965(5) 0.6037(5) 0.0235(13) Uani 1 1 d . . .
H28 H 1.4491 1.0231 0.6542 0.028 Uiso 1 1 calc R . .
C29 C 1.3412(6) 1.0493(5) 0.5230(5) 0.0301(14) Uani 1 1 d . . .
H29 H 1.4104 1.1132 0.5189 0.036 Uiso 1 1 calc R . .
C30 C 1.2177(6) 1.0078(5) 0.4491(5) 0.0240(13) Uani 1 1 d . . .
H30 H 1.2016 1.0437 0.3938 0.029 Uiso 1 1 calc R . .
C31 C 1.1184(6) 0.9161(5) 0.4541(4) 0.0233(13) Uani 1 1 d . . .
H31 H 1.0341 0.8887 0.4019 0.028 Uiso 1 1 calc R . .
C32 C 0.7365(5) 0.3075(5) 0.1091(4) 0.0209(12) Uani 1 1 d . . .
C33 C 0.7405(5) 0.3719(6) 0.0355(4) 0.0271(14) Uani 1 1 d . . .
H33 H 0.7497 0.4601 0.0677 0.033 Uiso 1 1 calc R . .
C34 C 0.7313(6) 0.3095(7) -0.0833(5) 0.0374(16) Uani 1 1 d . . .
H34 H 0.7350 0.3549 -0.1323 0.045 Uiso 1 1 calc R . .
C35 C 0.7169(6) 0.1821(7) -0.1316(5) 0.0408(18) Uani 1 1 d . . .
H35 H 0.7099 0.1393 -0.2138 0.049 Uiso 1 1 calc R . .
C36 C 0.7126(6) 0.1162(6) -0.0602(5) 0.0428(18) Uani 1 1 d . . .
H36 H 0.7038 0.0280 -0.0936 0.051 Uiso 1 1 calc R . .
C37 C 0.7211(5) 0.1768(5) 0.0586(5) 0.0269(13) Uani 1 1 d . . .
H37 H 0.7165 0.1304 0.1068 0.032 Uiso 1 1 calc R . .
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'
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 Cu N2 96.66(18) . . ?
N1 Cu N4 91.30(17) . . ?
N2 Cu N4 166.13(18) . . ?
N1 Cu N3 169.00(17) . . ?
N2 Cu N3 91.50(18) . . ?
N4 Cu N3 82.23(18) . . ?
C1 N1 C4 106.5(4) . . ?
C1 N1 Cu 124.8(3) . . ?
C4 N1 Cu 124.6(3) . . ?
C9 N2 C6 107.0(4) . . ?
C9 N2 Cu 125.8(3) . . ?
C6 N2 Cu 122.9(3) . . ?
C14 N3 C11 108.1(4) . . ?
C14 N3 Cu 116.2(3) . . ?
C11 N3 Cu 130.9(3) . . ?
C15 N4 C18 109.3(4) . . ?
C15 N4 Cu 115.6(3) . . ?
C18 N4 Cu 131.8(3) . . ?
N1 C1 C19 126.9(5) . . ?
N1 C1 C2 107.6(4) . . ?
C19 C1 C2 125.4(4) . . ?
C3 C2 C1 108.4(5) . . ?
C2 C3 C4 107.6(5) . . ?
N1 C4 C3 109.9(4) . . ?
N1 C4 C5 122.7(5) . . ?
C3 C4 C5 127.4(5) . . ?
C6 C5 C4 123.9(5) . . ?
C6 C5 C26 117.4(4) . . ?
C4 C5 C26 118.7(5) . . ?
N2 C6 C5 124.6(4) . . ?
N2 C6 C7 108.9(4) . . ?
C5 C6 C7 126.6(5) . . ?
C8 C7 C6 108.0(5) . . ?
C7 C8 C9 107.6(5) . . ?
N2 C9 C10 125.5(4) . . ?
N2 C9 C8 108.5(4) . . ?
C10 C9 C8 125.9(4) . . ?
C11 C10 C9 121.9(4) . . ?
C11 C10 C32 119.8(5) . . ?
C9 C10 C32 118.2(4) . . ?
N3 C11 C10 120.6(5) . . ?
N3 C11 C12 107.4(4) . . ?
C10 C11 C12 131.9(5) . . ?
C13 C12 C11 107.2(5) . . ?
C12 C13 C14 107.7(4) . . ?
N3 C14 C13 109.4(4) . . ?
N3 C14 C15 111.4(5) . . ?
C13 C14 C15 139.1(5) . . ?
N4 C15 C16 108.6(5) . . ?
N4 C15 C14 112.8(5) . . ?
C16 C15 C14 138.4(5) . . ?
C17 C16 C15 107.6(5) . . ?
C16 C17 C18 107.7(5) . . ?
N4 C18 C19 119.6(4) . . ?
N4 C18 C17 106.6(4) . . ?
C19 C18 C17 133.8(5) . . ?
C18 C19 C1 122.4(4) . . ?
C18 C19 C20 119.0(4) . . ?
C1 C19 C20 118.6(4) . . ?
C21 C20 C25 118.0(5) . . ?
C21 C20 C19 120.5(4) . . ?
C25 C20 C19 121.4(5) . . ?
C22 C21 C20 122.0(5) . . ?
C21 C22 C23 119.3(5) . . ?
C24 C23 C22 119.5(5) . . ?
C23 C24 C25 121.8(5) . . ?
C24 C25 C20 119.4(5) . . ?
C27 C26 C31 118.4(5) . . ?
C27 C26 C5 121.4(5) . . ?
C31 C26 C5 120.2(5) . . ?
C26 C27 C28 120.1(5) . . ?
C29 C28 C27 120.0(5) . . ?
C30 C29 C28 119.1(5) . . ?
C31 C30 C29 120.8(5) . . ?
C30 C31 C26 121.5(5) . . ?
C33 C32 C37 118.3(5) . . ?
C33 C32 C10 121.5(5) . . ?
C37 C32 C10 120.2(5) . . ?
C34 C33 C32 120.8(6) . . ?
C35 C34 C33 120.5(6) . . ?
C34 C35 C36 119.7(6) . . ?
C37 C36 C35 120.7(6) . . ?
C36 C37 C32 120.0(6) . . ?
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
Cu N1 1.891(4) . ?
Cu N2 1.892(4) . ?
Cu N4 1.893(4) . ?
Cu N3 1.894(4) . ?
N1 C1 1.388(6) . ?
N1 C4 1.389(6) . ?
N2 C9 1.385(6) . ?
N2 C6 1.389(6) . ?
N3 C14 1.356(6) . ?
N3 C11 1.390(6) . ?
N4 C15 1.357(7) . ?
N4 C18 1.386(6) . ?
C1 C19 1.406(7) . ?
C1 C2 1.443(7) . ?
C2 C3 1.343(7) . ?
C3 C4 1.407(7) . ?
C4 C5 1.425(7) . ?
C5 C6 1.404(7) . ?
C5 C26 1.483(7) . ?
C6 C7 1.421(7) . ?
C7 C8 1.356(7) . ?
C8 C9 1.436(7) . ?
C9 C10 1.426(7) . ?
C10 C11 1.403(7) . ?
C10 C32 1.481(7) . ?
C11 C12 1.419(7) . ?
C12 C13 1.379(7) . ?
C13 C14 1.396(7) . ?
C14 C15 1.449(7) . ?
C15 C16 1.402(7) . ?
C16 C17 1.380(7) . ?
C17 C18 1.426(7) . ?
C18 C19 1.392(7) . ?
C19 C20 1.490(6) . ?
C20 C21 1.399(7) . ?
C20 C25 1.402(7) . ?
C21 C22 1.370(7) . ?
C22 C23 1.394(7) . ?
C23 C24 1.366(8) . ?
C24 C25 1.384(7) . ?
C26 C27 1.377(7) . ?
C26 C31 1.395(7) . ?
C27 C28 1.405(7) . ?
C28 C29 1.389(7) . ?
C29 C30 1.375(8) . ?
C30 C31 1.359(7) . ?
C32 C33 1.390(7) . ?
C32 C37 1.407(7) . ?
C33 C34 1.374(7) . ?
C34 C35 1.370(9) . ?
C35 C36 1.381(9) . ?
C36 C37 1.372(8) . ?
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
N2 Cu N1 C1 165.1(4) . . . . ?
N4 Cu N1 C1 -3.5(4) . . . . ?
N3 Cu N1 C1 -57.3(11) . . . . ?
N2 Cu N1 C4 11.1(4) . . . . ?
N4 Cu N1 C4 -157.5(4) . . . . ?
N3 Cu N1 C4 148.7(8) . . . . ?
N1 Cu N2 C9 162.2(4) . . . . ?
N4 Cu N2 C9 -73.1(9) . . . . ?
N3 Cu N2 C9 -10.4(4) . . . . ?
N1 Cu N2 C6 8.5(4) . . . . ?
N4 Cu N2 C6 133.2(7) . . . . ?
N3 Cu N2 C6 -164.1(4) . . . . ?
N1 Cu N3 C14 61.6(11) . . . . ?
N2 Cu N3 C14 -160.4(4) . . . . ?
N4 Cu N3 C14 7.2(4) . . . . ?
N1 Cu N3 C11 -146.3(8) . . . . ?
N2 Cu N3 C11 -8.3(5) . . . . ?
N4 Cu N3 C11 159.2(5) . . . . ?
N1 Cu N4 C15 -169.8(4) . . . . ?
N2 Cu N4 C15 65.1(9) . . . . ?
N3 Cu N4 C15 1.3(4) . . . . ?
N1 Cu N4 C18 -12.9(5) . . . . ?
N2 Cu N4 C18 -138.0(7) . . . . ?
N3 Cu N4 C18 158.2(5) . . . . ?
C4 N1 C1 C19 175.1(5) . . . . ?
Cu N1 C1 C19 17.2(7) . . . . ?
C4 N1 C1 C2 -1.1(5) . . . . ?
Cu N1 C1 C2 -159.0(3) . . . . ?
N1 C1 C2 C3 1.5(6) . . . . ?
C19 C1 C2 C3 -174.7(5) . . . . ?
C1 C2 C3 C4 -1.3(6) . . . . ?
C1 N1 C4 C3 0.3(6) . . . . ?
Cu N1 C4 C3 158.3(4) . . . . ?
C1 N1 C4 C5 -177.5(5) . . . . ?
Cu N1 C4 C5 -19.5(7) . . . . ?
C2 C3 C4 N1 0.6(6) . . . . ?
C2 C3 C4 C5 178.3(5) . . . . ?
N1 C4 C5 C6 6.8(8) . . . . ?
C3 C4 C5 C6 -170.7(5) . . . . ?
N1 C4 C5 C26 -173.1(5) . . . . ?
C3 C4 C5 C26 9.5(8) . . . . ?
C9 N2 C6 C5 180.0(5) . . . . ?
Cu N2 C6 C5 -22.1(7) . . . . ?
C9 N2 C6 C7 -0.2(5) . . . . ?
Cu N2 C6 C7 157.8(3) . . . . ?
C4 C5 C6 N2 15.5(8) . . . . ?
C26 C5 C6 N2 -164.7(5) . . . . ?
C4 C5 C6 C7 -164.3(5) . . . . ?
C26 C5 C6 C7 15.5(8) . . . . ?
N2 C6 C7 C8 0.1(6) . . . . ?
C5 C6 C7 C8 -180.0(5) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
C6 N2 C9 C10 178.0(5) . . . . ?
Cu N2 C9 C10 20.8(7) . . . . ?
C6 N2 C9 C8 0.1(6) . . . . ?
Cu N2 C9 C8 -157.0(4) . . . . ?
C7 C8 C9 N2 -0.1(6) . . . . ?
C7 C8 C9 C10 -177.9(5) . . . . ?
N2 C9 C10 C11 -10.9(8) . . . . ?
C8 C9 C10 C11 166.6(5) . . . . ?
N2 C9 C10 C32 167.5(5) . . . . ?
C8 C9 C10 C32 -15.1(8) . . . . ?
C14 N3 C11 C10 171.8(5) . . . . ?
Cu N3 C11 C10 18.1(7) . . . . ?
C14 N3 C11 C12 -5.0(6) . . . . ?
Cu N3 C11 C12 -158.8(4) . . . . ?
C9 C10 C11 N3 -8.5(8) . . . . ?
C32 C10 C11 N3 173.2(5) . . . . ?
C9 C10 C11 C12 167.5(5) . . . . ?
C32 C10 C11 C12 -10.8(9) . . . . ?
N3 C11 C12 C13 3.7(6) . . . . ?
C10 C11 C12 C13 -172.6(6) . . . . ?
C11 C12 C13 C14 -1.1(6) . . . . ?
C11 N3 C14 C13 4.4(6) . . . . ?
Cu N3 C14 C13 162.5(3) . . . . ?
C11 N3 C14 C15 -171.6(4) . . . . ?
Cu N3 C14 C15 -13.5(6) . . . . ?
C12 C13 C14 N3 -2.0(6) . . . . ?
C12 C13 C14 C15 172.2(6) . . . . ?
C18 N4 C15 C16 5.7(6) . . . . ?
Cu N4 C15 C16 167.6(3) . . . . ?
C18 N4 C15 C14 -170.7(4) . . . . ?
Cu N4 C15 C14 -8.8(6) . . . . ?
N3 C14 C15 N4 14.1(6) . . . . ?
C13 C14 C15 N4 -160.1(6) . . . . ?
N3 C14 C15 C16 -160.8(6) . . . . ?
C13 C14 C15 C16 25.0(12) . . . . ?
N4 C15 C16 C17 -4.5(6) . . . . ?
C14 C15 C16 C17 170.6(6) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C15 N4 C18 C19 174.5(5) . . . . ?
Cu N4 C18 C19 16.5(7) . . . . ?
C15 N4 C18 C17 -4.7(6) . . . . ?
Cu N4 C18 C17 -162.6(4) . . . . ?
C16 C17 C18 N4 1.8(6) . . . . ?
C16 C17 C18 C19 -177.1(6) . . . . ?
N4 C18 C19 C1 -1.3(7) . . . . ?
C17 C18 C19 C1 177.6(5) . . . . ?
N4 C18 C19 C20 179.7(4) . . . . ?
C17 C18 C19 C20 -1.4(9) . . . . ?
N1 C1 C19 C18 -15.8(8) . . . . ?
C2 C1 C19 C18 159.8(5) . . . . ?
N1 C1 C19 C20 163.3(5) . . . . ?
C2 C1 C19 C20 -21.2(7) . . . . ?
C18 C19 C20 C21 130.5(5) . . . . ?
C1 C19 C20 C21 -48.6(7) . . . . ?
C18 C19 C20 C25 -46.7(7) . . . . ?
C1 C19 C20 C25 134.2(5) . . . . ?
C25 C20 C21 C22 1.4(8) . . . . ?
C19 C20 C21 C22 -175.8(5) . . . . ?
C20 C21 C22 C23 -1.0(8) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C22 C23 C24 C25 1.1(9) . . . . ?
C23 C24 C25 C20 -0.7(9) . . . . ?
C21 C20 C25 C24 -0.6(8) . . . . ?
C19 C20 C25 C24 176.6(5) . . . . ?
C6 C5 C26 C27 -126.9(5) . . . . ?
C4 C5 C26 C27 52.9(7) . . . . ?
C6 C5 C26 C31 52.5(7) . . . . ?
C4 C5 C26 C31 -127.7(5) . . . . ?
C31 C26 C27 C28 -2.9(7) . . . . ?
C5 C26 C27 C28 176.6(5) . . . . ?
C26 C27 C28 C29 2.9(8) . . . . ?
C27 C28 C29 C30 -1.3(8) . . . . ?
C28 C29 C30 C31 -0.3(8) . . . . ?
C29 C30 C31 C26 0.3(8) . . . . ?
C27 C26 C31 C30 1.3(7) . . . . ?
C5 C26 C31 C30 -178.1(5) . . . . ?
C11 C10 C32 C33 132.1(5) . . . . ?
C9 C10 C32 C33 -46.3(7) . . . . ?
C11 C10 C32 C37 -47.6(7) . . . . ?
C9 C10 C32 C37 134.0(5) . . . . ?
C37 C32 C33 C34 -0.8(8) . . . . ?
C10 C32 C33 C34 179.5(5) . . . . ?
C32 C33 C34 C35 0.5(8) . . . . ?
C33 C34 C35 C36 -0.5(9) . . . . ?
C34 C35 C36 C37 0.8(9) . . . . ?
C35 C36 C37 C32 -1.0(8) . . . . ?
C33 C32 C37 C36 1.0(8) . . . . ?
C10 C32 C37 C36 -179.3(5) . . . . ?
