#------------------------------------------------------------------------------
#$Date: 2016-02-04 17:11:49 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175851 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/82/7038277.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_7038277
loop_
_publ_author_name
'de Campos, Nathália R'
'Ribeiro, Marcos A.'
'Oliveira, Willian X. C.'
'Reis, Daniella O.'
'Stumpf, Humberto O.'
'Doriguetto, Antônio C'
'Machado, Flávia C'
'Pinheiro, Carlos B.'
'Lloret, Francesc'
'Julve, Miguel'
'Cano, Joan'
'Marinho, Maria V.'
_publ_section_title
;
 Magneto-structural versatility of copper(ii)-3-phenylpropionate
 coordination polymers with N-donor coligands.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              172
_journal_page_last               189
_journal_paper_doi               10.1039/c5dt03401a
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C28 H27 Cu N2 O5 S, 1(O)'
_chemical_formula_sum            'C28 H27 Cu N2 O6 S'
_chemical_formula_weight         583.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-14 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.501(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.9841(6)
_cell_length_b                   5.88310(10)
_cell_length_c                   41.7264(13)
_cell_measurement_reflns_used    7885
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      66.4420
_cell_measurement_theta_min      3.8180
_cell_volume                     5645.1(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SXGraph in WINGX (Farrugia, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SuperFlip (Palatinus & Chapius, 2007)'
_diffrn_ambient_temperature      250(2)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            19345
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.601
_diffrn_reflns_theta_max         66.601
_diffrn_reflns_theta_min         3.844
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.560
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
2015-06-30 # Formatted by publCIF
 
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       prism
_exptl_crystal_F_000             2416
_exptl_crystal_size_max          0.5229
_exptl_crystal_size_mid          0.1314
_exptl_crystal_size_min          0.0215
_refine_diff_density_max         1.078
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         4922
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1478P)²+15.7126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2203
_refine_ls_wR_factor_ref         0.2323
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4232
_reflns_number_total             4922
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt03401a2.cif
_cod_data_source_block           shelx
_cod_database_code               7038277
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2500 0.82326(12) 0.5000 0.0355(3) Uani 1 2 d S TU P . .
Cu2 Cu 0.2500 0.2500 0.2500 0.0695(4) Uani 1 2 d S U P . .
S1 S 0.10863(7) 0.7879(3) 0.34017(3) 0.0879(6) Uani 1 1 d . U . . .
O1 O 0.32401(11) 0.8201(5) 0.48934(7) 0.0447(6) Uani 1 1 d . U . . .
O2 O 0.34346(13) 0.4618(5) 0.50583(8) 0.0557(7) Uani 1 1 d . U . . .
O5 O 0.2500 1.2001(7) 0.5000 0.0625(13) Uani 1 2 d S TU P . .
H5A H 0.2150 1.2919 0.4822 0.094 Uiso 0.5 1 d R U P . .
H5B H 0.2865 1.2919 0.4953 0.094 Uiso 0.5 1 d R U P . .
N1 N 0.20786(13) 0.8006(5) 0.45044(8) 0.0395(7) Uani 1 1 d . U . . .
O3 O 0.29496(18) 0.0592(8) 0.28630(8) 0.0804(11) Uani 1 1 d . U . . .
N2 N 0.21037(16) 0.3999(8) 0.28152(8) 0.0570(9) Uani 1 1 d . U . . .
C1 C 0.35500(15) 0.6416(7) 0.49377(9) 0.0387(8) Uani 1 1 d . U . . .
O4 O 0.3588(2) 0.3171(8) 0.29342(12) 0.0971(14) Uani 1 1 d . U . . .
C13 C 0.21962(18) 0.6380(7) 0.43053(10) 0.0453(9) Uani 1 1 d . U . . .
H13 H 0.2481 0.5286 0.4401 0.054 Uiso 1 1 calc R U . . .
C9 C 0.16726(17) 0.9524(7) 0.43663(10) 0.0477(9) Uani 1 1 d . U . . .
H9 H 0.1579 1.0643 0.4503 0.057 Uiso 1 1 calc R U . . .
C4 C 0.3406(2) 0.2014(7) 0.43302(13) 0.0554(10) Uani 1 1 d . U . . .
H4 H 0.3418 0.1154 0.4522 0.066 Uiso 1 1 calc R U . . .
C10 C 0.13809(18) 0.9528(8) 0.40286(10) 0.0521(10) Uani 1 1 d . U . . .
H10 H 0.1101 1.0651 0.3939 0.062 Uiso 1 1 calc R U . . .
C2 C 0.41075(16) 0.6583(7) 0.48356(12) 0.0498(10) Uani 1 1 d . U . . .
H2A H 0.4431 0.6935 0.5033 0.060 Uiso 1 1 calc R U . . .
H2B H 0.4073 0.7834 0.4676 0.060 Uiso 1 1 calc R U . . .
C12 C 0.19192(19) 0.6252(8) 0.39705(11) 0.0536(10) Uani 1 1 d . U . . .
H12 H 0.2009 0.5079 0.3841 0.064 Uiso 1 1 calc R U . . .
C30 C 0.37913(17) 0.3809(7) 0.43521(11) 0.0472(9) Uani 1 1 d . U . . .
C11 C 0.15042(18) 0.7869(8) 0.38248(11) 0.0496(10) Uani 1 1 d . U . . .
C19 C 0.3438(3) 0.1356(9) 0.30064(11) 0.0621(12) Uani 1 1 d . U . . .
C28 C 0.4744(2) -0.0731(8) 0.37340(12) 0.0573(10) Uani 1 1 d . U . . .
C20 C 0.3816(2) -0.0155(8) 0.32865(11) 0.0561(11) Uani 1 1 d . U . . .
H20A H 0.3607 -0.0409 0.3454 0.067 Uiso 1 1 calc R U . . .
H20B H 0.3867 -0.1637 0.3191 0.067 Uiso 1 1 calc R U . . .
C5 C 0.3004(2) 0.1474(8) 0.40264(14) 0.0625(11) Uani 1 1 d . U . . .
H5 H 0.2748 0.0246 0.4014 0.075 Uiso 1 1 calc R U . . .
C3 C 0.42429(18) 0.4383(8) 0.46767(12) 0.0559(10) Uani 1 1 d . U . . .
H3A H 0.4623 0.4530 0.4635 0.067 Uiso 1 1 calc R U . . .
H3B H 0.4268 0.3128 0.4835 0.067 Uiso 1 1 calc R U . . .
C14 C 0.1512(2) 0.6268(10) 0.31967(10) 0.0624(12) Uani 1 1 d . U . . .
C8 C 0.3755(2) 0.5056(8) 0.40644(12) 0.0564(10) Uani 1 1 d . U . . .
H8 H 0.4008 0.6291 0.4073 0.068 Uiso 1 1 calc R U . . .
C7 C 0.3352(2) 0.4504(9) 0.37641(12) 0.0639(12) Uani 1 1 d . U . . .
H7 H 0.3336 0.5362 0.3572 0.077 Uiso 1 1 calc R U . . .
C23 C 0.4848(2) -0.0008(9) 0.40571(13) 0.0662(12) Uani 1 1 d . U . . .
H23 H 0.4689 0.1377 0.4102 0.079 Uiso 1 1 calc R U . . .
C6 C 0.2978(2) 0.2721(9) 0.37456(14) 0.0633(12) Uani 1 1 d . U . . .
H6 H 0.2705 0.2355 0.3542 0.076 Uiso 1 1 calc R U . . .
C25 C 0.5410(2) -0.3322(10) 0.42586(16) 0.0755(14) Uani 1 1 d . U . . .
H25 H 0.5642 -0.4183 0.4437 0.091 Uiso 1 1 calc R U . . .
C24 C 0.5182(2) -0.1291(12) 0.43163(14) 0.0762(14) Uani 1 1 d . U . . .
H24 H 0.5254 -0.0760 0.4537 0.091 Uiso 1 1 calc R U . . .
C27 C 0.4962(2) -0.2800(9) 0.36750(15) 0.0642(12) Uani 1 1 d . U . . .
H27 H 0.4884 -0.3351 0.3455 0.077 Uiso 1 1 calc R U . . .
C26 C 0.5297(2) -0.4076(9) 0.39398(15) 0.0707(13) Uani 1 1 d . U . . .
H26 H 0.5448 -0.5483 0.3897 0.085 Uiso 1 1 calc R U . . .
C15 C 0.1322(3) 0.4265(13) 0.30576(15) 0.0866(18) Uani 1 1 d . U . . .
H15 H 0.0986 0.3600 0.3090 0.104 Uiso 1 1 calc R U . . .
C21 C 0.4400(2) 0.0805(10) 0.34561(15) 0.0765(15) Uani 1 1 d . U . . .
H21A H 0.4354 0.2299 0.3549 0.092 Uiso 1 1 calc R U . . .
H21B H 0.4617 0.1014 0.3291 0.092 Uiso 1 1 calc R U . . .
C16 C 0.1624(3) 0.3186(13) 0.28663(18) 0.094(2) Uani 1 1 d . U . . .
H16 H 0.1480 0.1791 0.2766 0.113 Uiso 1 1 calc R U . . .
C17 C 0.2296(2) 0.5897(13) 0.2956(2) 0.094(2) Uani 1 1 d . U . . .
H17 H 0.2643 0.6492 0.2927 0.112 Uiso 1 1 calc R U . . .
C18 C 0.2014(3) 0.7092(13) 0.3147(2) 0.100(2) Uani 1 1 d . U . . .
H18 H 0.2167 0.8483 0.3244 0.120 Uiso 1 1 calc R U . . .
O6 O 0.3163(4) 0.6147(17) 0.2572(2) 0.094(2) Uiso 0.5 1 d . . P . .
O7 O 0.0013(9) 0.053(4) 0.2554(5) 0.200 Uiso 0.493(13) 1 d . U P A 1
O8 O -0.0094(9) 0.292(4) 0.2508(6) 0.200 Uiso 0.507(13) 1 d . U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
O1 Cu1 O1 178.89(17) . 2_556
O1 Cu1 N1 89.37(12) . .
O1 Cu1 N1 90.56(12) 2_556 .
O1 Cu1 N1 90.56(12) . 2_556
O1 Cu1 N1 89.36(12) 2_556 2_556
N1 Cu1 N1 172.47(18) . 2_556
O1 Cu1 O5 90.55(8) . .
O1 Cu1 O5 90.55(8) 2_556 .
N1 Cu1 O5 93.76(9) . .
N1 Cu1 O5 93.76(9) 2_556 .
O3 Cu2 O3 180.0 . 7
O3 Cu2 N2 89.75(15) . 7
O3 Cu2 N2 90.25(15) 7 7
O3 Cu2 N2 90.24(15) . .
O3 Cu2 N2 89.76(15) 7 .
N2 Cu2 N2 180.0 7 .
C11 S1 C14 103.8(2) . .
C1 O1 Cu1 120.6(2) . .
Cu1 O5 H5A 119.7 . .
Cu1 O5 H5B 119.6 . .
H5A O5 H5B 97.7 . .
C9 N1 C13 117.8(3) . .
C9 N1 Cu1 119.3(3) . .
C13 N1 Cu1 122.9(3) . .
C19 O3 Cu2 113.9(4) . .
C17 N2 C16 117.4(5) . .
C17 N2 Cu2 119.9(4) . .
C16 N2 Cu2 122.5(4) . .
O2 C1 O1 125.3(3) . .
O2 C1 C2 119.1(3) . .
O1 C1 C2 115.6(3) . .
N1 C13 C12 122.8(4) . .
N1 C13 H13 118.6 . .
C12 C13 H13 118.6 . .
N1 C9 C10 122.7(4) . .
N1 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C30 C4 C5 120.6(4) . .
C30 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
C11 C10 C9 119.4(4) . .
C11 C10 H10 120.3 . .
C9 C10 H10 120.3 . .
C1 C2 C3 112.3(3) . .
C1 C2 H2A 109.1 . .
C3 C2 H2A 109.1 . .
C1 C2 H2B 109.1 . .
C3 C2 H2B 109.1 . .
H2A C2 H2B 107.9 . .
C13 C12 C11 119.3(4) . .
C13 C12 H12 120.3 . .
C11 C12 H12 120.3 . .
C4 C30 C8 117.9(4) . .
C4 C30 C3 121.5(4) . .
C8 C30 C3 120.6(4) . .
C10 C11 C12 117.9(4) . .
C10 C11 S1 117.0(3) . .
C12 C11 S1 125.0(3) . .
O4 C19 O3 121.0(5) . .
O4 C19 C20 123.5(6) . .
O3 C19 C20 115.4(5) . .
C23 C28 C27 118.7(5) . .
C23 C28 C21 118.4(5) . .
C27 C28 C21 122.9(5) . .
C21 C20 C19 114.4(4) . .
C21 C20 H20A 108.7 . .
C19 C20 H20A 108.7 . .
C21 C20 H20B 108.7 . .
C19 C20 H20B 108.7 . .
H20A C20 H20B 107.6 . .
C6 C5 C4 120.5(5) . .
C6 C5 H5 119.8 . .
C4 C5 H5 119.8 . .
C30 C3 C2 113.0(3) . .
C30 C3 H3A 109.0 . .
C2 C3 H3A 109.0 . .
C30 C3 H3B 109.0 . .
C2 C3 H3B 109.0 . .
H3A C3 H3B 107.8 . .
C15 C14 C18 117.0(5) . .
C15 C14 S1 120.4(4) . .
C18 C14 S1 122.3(5) . .
C7 C8 C30 120.9(4) . .
C7 C8 H8 119.5 . .
C30 C8 H8 119.5 . .
C6 C7 C8 120.6(5) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C28 C23 C24 120.5(5) . .
C28 C23 H23 119.8 . .
C24 C23 H23 119.8 . .
C7 C6 C5 119.5(5) . .
C7 C6 H6 120.2 . .
C5 C6 H6 120.2 . .
C26 C25 C24 118.8(5) . .
C26 C25 H25 120.6 . .
C24 C25 H25 120.6 . .
C25 C24 C23 121.1(6) . .
C25 C24 H24 119.5 . .
C23 C24 H24 119.5 . .
C28 C27 C26 120.0(5) . .
C28 C27 H27 120.0 . .
C26 C27 H27 120.0 . .
C25 C26 C27 120.9(5) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C14 C15 C16 119.2(6) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C20 C21 C28 111.8(4) . .
C20 C21 H21A 109.3 . .
C28 C21 H21A 109.3 . .
C20 C21 H21B 109.3 . .
C28 C21 H21B 109.3 . .
H21A C21 H21B 107.9 . .
N2 C16 C15 123.6(6) . .
N2 C16 H16 118.2 . .
C15 C16 H16 118.2 . .
N2 C17 C18 122.4(6) . .
N2 C17 H17 118.8 . .
C18 C17 H17 118.8 . .
C14 C18 C17 120.4(6) . .
C14 C18 H18 119.8 . .
C17 C18 H18 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.949(3) .
Cu1 O1 1.949(3) 2_556
Cu1 N1 2.032(3) .
Cu1 N1 2.032(3) 2_556
Cu1 O5 2.217(4) .
Cu2 O3 1.947(3) .
Cu2 O3 1.947(3) 7
Cu2 N2 2.030(4) 7
Cu2 N2 2.030(4) .
S1 C11 1.765(4) .
S1 C14 1.781(5) .
O1 C1 1.269(5) .
O2 C1 1.236(5) .
O5 H5A 1.0919 .
O5 H5B 1.0923 .
N1 C9 1.326(5) .
N1 C13 1.348(5) .
O3 C19 1.238(7) .
N2 C17 1.284(8) .
N2 C16 1.318(7) .
C1 C2 1.518(5) .
O4 C19 1.193(7) .
C13 C12 1.368(6) .
C13 H13 0.9400 .
C9 C10 1.384(6) .
C9 H9 0.9400 .
C4 C30 1.388(6) .
C4 C5 1.395(7) .
C4 H4 0.9400 .
C10 C11 1.381(6) .
C10 H10 0.9400 .
C2 C3 1.531(6) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C12 C11 1.386(6) .
C12 H12 0.9400 .
C30 C8 1.389(6) .
C30 C3 1.513(7) .
C19 C20 1.541(6) .
C28 C23 1.368(7) .
C28 C27 1.375(7) .
C28 C21 1.516(7) .
C20 C21 1.491(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C5 C6 1.369(7) .
C5 H5 0.9400 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C14 C15 1.335(9) .
C14 C18 1.366(9) .
C8 C7 1.386(7) .
C8 H8 0.9400 .
C7 C6 1.369(8) .
C7 H7 0.9400 .
C23 C24 1.375(8) .
C23 H23 0.9400 .
C6 H6 0.9400 .
C25 C26 1.355(9) .
C25 C24 1.364(9) .
C25 H25 0.9400 .
C24 H24 0.9400 .
C27 C26 1.388(7) .
C27 H27 0.9400 .
C26 H26 0.9400 .
C15 C16 1.376(8) .
C15 H15 0.9400 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C16 H16 0.9400 .
C17 C18 1.379(9) .
C17 H17 0.9400 .
C18 H18 0.9400 .
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
Cu1 O1 C1 O2 -2.6(5)
Cu1 O1 C1 C2 178.2(3)
C9 N1 C13 C12 0.5(6)
Cu1 N1 C13 C12 -178.8(3)
C13 N1 C9 C10 -1.7(6)
Cu1 N1 C9 C10 177.7(3)
N1 C9 C10 C11 1.3(7)
O2 C1 C2 C3 38.5(5)
O1 C1 C2 C3 -142.3(4)
N1 C13 C12 C11 0.9(7)
C5 C4 C30 C8 0.9(6)
C5 C4 C30 C3 -178.3(4)
C9 C10 C11 C12 0.2(7)
C9 C10 C11 S1 176.4(4)
C13 C12 C11 C10 -1.2(7)
C13 C12 C11 S1 -177.1(4)
C14 S1 C11 C10 160.6(4)
C14 S1 C11 C12 -23.4(5)
Cu2 O3 C19 O4 4.2(6)
Cu2 O3 C19 C20 -177.7(3)
O4 C19 C20 C21 -1.8(7)
O3 C19 C20 C21 -179.8(5)
C30 C4 C5 C6 -0.6(7)
C4 C30 C3 C2 -108.5(4)
C8 C30 C3 C2 72.4(5)
C1 C2 C3 C30 63.9(5)
C11 S1 C14 C15 113.8(5)
C11 S1 C14 C18 -72.4(6)
C4 C30 C8 C7 -0.8(6)
C3 C30 C8 C7 178.4(4)
C30 C8 C7 C6 0.4(7)
C27 C28 C23 C24 2.3(7)
C21 C28 C23 C24 -176.7(5)
C8 C7 C6 C5 -0.1(8)
C4 C5 C6 C7 0.2(7)
C26 C25 C24 C23 -0.7(8)
C28 C23 C24 C25 -0.9(8)
C23 C28 C27 C26 -2.2(7)
C21 C28 C27 C26 176.8(5)
C24 C25 C26 C27 0.8(8)
C28 C27 C26 C25 0.6(8)
C18 C14 C15 C16 -2.0(10)
S1 C14 C15 C16 172.2(6)
C19 C20 C21 C28 178.6(4)
C23 C28 C21 C20 -111.0(6)
C27 C28 C21 C20 70.0(7)
C17 N2 C16 C15 0.6(11)
Cu2 N2 C16 C15 -174.7(6)
C14 C15 C16 N2 1.2(12)
C16 N2 C17 C18 -1.4(11)
Cu2 N2 C17 C18 173.9(6)
C15 C14 C18 C17 1.2(11)
S1 C14 C18 C17 -172.9(6)
N2 C17 C18 C14 0.6(13)
