#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:25:04 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179059 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/21/4302102.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_4302102
loop_
_publ_author_name
'Rajendra Shakya'
'Anna Jozwiuk'
'Douglas R. Powell'
'Robert P. Houser'
_publ_contact_author_address
; 
   Department of Chemistry and Biochemistry
   University of Oklahoma 
   620 Parrington Oval, Room 208
   Norman, OK  73019-3051  USA 
;
_publ_contact_author_email       houser@ou.edu
_publ_contact_author_fax         1(405)3256111
_publ_contact_author_name        'Prof. Robert P. Houser'
_publ_contact_author_phone       1(405)3253551
_publ_section_title
;
Synthesis and Characterization of Polynuclear Copper(II) Complexes with
Pyridylbis(phenol) Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4083
_journal_page_last               4088
_journal_paper_doi               10.1021/ic9000768
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'(C94 H90 Cu6 N12 O19 S), 4(H2 O), 2(C2 H6 O S)'
_chemical_formula_sum            'C98 H110 Cu6 N12 O25 S3'
_chemical_formula_weight         2333.40
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 93.645(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.131(6)
_cell_length_b                   16.508(4)
_cell_length_c                   27.977(7)
_cell_measurement_reflns_used    6065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.66
_cell_measurement_theta_min      2.25
_cell_volume                     11583(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD Bruker APEX'
_diffrn_measurement_method       '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  0.0468
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16681
_diffrn_reflns_theta_full        19.03
_diffrn_reflns_theta_max         19.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.206
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4816
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         4685
_refine_ls_number_restraints     56
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0828
_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)+(0.1800P)²+36.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2473
_refine_ls_wR_factor_ref         0.2625
_reflns_number_gt                3276
_reflns_number_total             4685
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ic9000768_si_001_1.cif
_cod_data_source_block           compound_4_
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4302102
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Cu1A Cu 0.63450(6) 0.47497(11) 0.61190(5) 0.0730(7) Uani 1 1 d . . .
Cu2A Cu 0.5000 0.41256(15) 0.7500 0.0676(8) Uani 1 2 d S . .
O2A O 0.6637(3) 0.5826(5) 0.6115(3) 0.071(2) Uani 1 1 d . . .
C2A C 0.6930(8) 0.6042(11) 0.5759(6) 0.098(5) Uani 1 1 d . . .
C3A C 0.7359(8) 0.6507(13) 0.5849(6) 0.132(7) Uani 1 1 d . . .
H3A H 0.7423 0.6705 0.6167 0.158 Uiso 1 1 calc R . .
C4A C 0.7723(9) 0.6727(14) 0.5513(9) 0.165(8) Uani 1 1 d U . .
H4A H 0.8031 0.7045 0.5592 0.198 Uiso 1 1 calc R . .
C5A C 0.7585(10) 0.6423(14) 0.5031(10) 0.178(9) Uani 1 1 d U . .
H5A H 0.7810 0.6554 0.4782 0.214 Uiso 1 1 calc R . .
C6A C 0.7128(9) 0.5941(14) 0.4923(9) 0.160(8) Uani 1 1 d U . .
H6A H 0.7049 0.5756 0.4604 0.192 Uiso 1 1 calc R . .
C7A C 0.6792(7) 0.5738(12) 0.5285(6) 0.105(6) Uani 1 1 d . . .
C8A C 0.6354(6) 0.5221(10) 0.5131(6) 0.081(4) Uani 1 1 d . . .
O9A O 0.6239(4) 0.5134(7) 0.4679(3) 0.105(4) Uani 1 1 d . . .
N10A N 0.6111(5) 0.4811(7) 0.5452(4) 0.066(3) Uani 1 1 d . . .
C11A C 0.5696(6) 0.4283(10) 0.5257(4) 0.086(5) Uani 1 1 d . . .
H11A H 0.5864 0.3802 0.5118 0.103 Uiso 1 1 calc R . .
H11B H 0.5494 0.4569 0.4993 0.103 Uiso 1 1 calc R . .
C12A C 0.5291(5) 0.3987(9) 0.5630(4) 0.075(4) Uani 1 1 d . . .
C13A C 0.5564(6) 0.3410(10) 0.5978(4) 0.066(4) Uani 1 1 d . . .
N14A N 0.6026(5) 0.3656(7) 0.6206(4) 0.072(3) Uani 1 1 d . . .
C15A C 0.6287(5) 0.3126(12) 0.6501(5) 0.081(4) Uani 1 1 d . . .
H15A H 0.6624 0.3285 0.6645 0.098 Uiso 1 1 calc R . .
C16A C 0.6102(7) 0.2381(12) 0.6608(5) 0.098(5) Uani 1 1 d . . .
H16A H 0.6292 0.2050 0.6838 0.117 Uiso 1 1 calc R . .
C17A C 0.5632(7) 0.2109(12) 0.6377(7) 0.130(7) Uani 1 1 d . . .
H17A H 0.5496 0.1583 0.6434 0.156 Uiso 1 1 calc R . .
C18A C 0.5374(6) 0.2631(12) 0.6064(5) 0.089(4) Uani 1 1 d . . .
H18A H 0.5052 0.2458 0.5898 0.107 Uiso 1 1 calc R . .
C19A C 0.4823(5) 0.3561(9) 0.5335(4) 0.087(5) Uani 1 1 d . . .
H19A H 0.4643 0.3941 0.5110 0.131 Uiso 1 1 d R . .
H19B H 0.4567 0.3348 0.5553 0.131 Uiso 1 1 d R . .
H19C H 0.4972 0.3113 0.5157 0.131 Uiso 1 1 d R . .
C20A C 0.5070(5) 0.4720(8) 0.5893(4) 0.063(3) Uani 1 1 d . . .
H20A H 0.5333 0.4882 0.6154 0.076 Uiso 1 1 calc R . .
H20B H 0.5030 0.5180 0.5666 0.076 Uiso 1 1 calc R . .
N21A N 0.4564(4) 0.4571(6) 0.6094(3) 0.064(3) Uani 1 1 d . . .
H21A H 0.4326 0.4686 0.5846 0.076 Uiso 1 1 d R . .
C22A C 0.4516(5) 0.4274(7) 0.6542(5) 0.061(3) Uani 1 1 d . . .
O23A O 0.4946(3) 0.4215(5) 0.6811(3) 0.061(2) Uani 1 1 d . . .
C24A C 0.3994(5) 0.4058(8) 0.6687(4) 0.063(3) Uani 1 1 d . . .
C25A C 0.3579(5) 0.3871(9) 0.6344(4) 0.083(4) Uani 1 1 d . . .
H25A H 0.3649 0.3890 0.6014 0.099 Uiso 1 1 calc R . .
C26A C 0.3075(6) 0.3661(11) 0.6467(5) 0.103(5) Uani 1 1 d . . .
H26A H 0.2804 0.3533 0.6226 0.124 Uiso 1 1 calc R . .
C27A C 0.2967(5) 0.3639(10) 0.6954(5) 0.101(5) Uani 1 1 d . . .
H27A H 0.2622 0.3500 0.7047 0.121 Uiso 1 1 calc R . .
C28A C 0.3363(5) 0.3821(9) 0.7289(4) 0.079(4) Uani 1 1 d . . .
H28A H 0.3283 0.3821 0.7616 0.094 Uiso 1 1 calc R . .
C29A C 0.3889(5) 0.4009(8) 0.7176(4) 0.066(4) Uani 1 1 d . . .
O30A O 0.4246(3) 0.4164(5) 0.7537(2) 0.065(2) Uani 1 1 d . . .
Cu1B Cu 0.69156(7) 0.56822(13) 0.68618(6) 0.0954(8) Uani 1 1 d . . .
Cu2B Cu 0.5000 0.62386(15) 0.7500 0.0730(8) Uani 1 2 d S . .
O2B O 0.7012(3) 0.4615(5) 0.6617(3) 0.077(3) Uani 1 1 d U . .
C2B C 0.7500(6) 0.4427(9) 0.6468(5) 0.086(4) Uani 1 1 d U . .
C3B C 0.7513(7) 0.3920(9) 0.6072(6) 0.112(4) Uani 1 1 d U . .
H3B H 0.7188 0.3740 0.5914 0.134 Uiso 1 1 calc R . .
C4B C 0.7993(10) 0.3675(14) 0.5905(10) 0.173(8) Uani 1 1 d U . .
H4B H 0.7988 0.3277 0.5659 0.207 Uiso 1 1 calc R . .
C5B C 0.8424(10) 0.3948(17) 0.6059(12) 0.196(11) Uani 1 1 d U . .
H5B H 0.8737 0.3842 0.5896 0.236 Uiso 1 1 calc R . .
C6B C 0.8453(7) 0.4477(12) 0.6528(10) 0.162(7) Uani 1 1 d U . .
H6B H 0.8781 0.4637 0.6688 0.194 Uiso 1 1 calc R . .
C7B C 0.7952(6) 0.4696(11) 0.6696(7) 0.111(4) Uani 1 1 d U . .
C8B C 0.7988(7) 0.5250(11) 0.7142(7) 0.109(5) Uani 1 1 d U . .
O9B O 0.8435(4) 0.5271(7) 0.7380(5) 0.142(5) Uani 1 1 d D . .
N10B N 0.7568(4) 0.5660(8) 0.7251(4) 0.084(4) Uani 1 1 d . . .
C11B C 0.7670(5) 0.6188(12) 0.7660(6) 0.109(5) Uani 1 1 d . . .
H11C H 0.7890 0.6649 0.7563 0.131 Uiso 1 1 calc R . .
H11D H 0.7879 0.5885 0.7913 0.131 Uiso 1 1 calc R . .
C12B C 0.7171(6) 0.6515(11) 0.7867(5) 0.095(5) Uani 1 1 d . . .
C13B C 0.6883(6) 0.7123(17) 0.7522(6) 0.105(7) Uani 1 1 d . . .
N14B N 0.6766(4) 0.6791(8) 0.7073(6) 0.093(4) Uani 1 1 d . . .
C15B C 0.6531(5) 0.7318(14) 0.6742(7) 0.102(5) Uani 1 1 d . . .
H15B H 0.6455 0.7115 0.6427 0.122 Uiso 1 1 calc R . .
C16B C 0.6401(6) 0.8084(14) 0.6822(7) 0.104(5) Uani 1 1 d . . .
H16B H 0.6242 0.8407 0.6571 0.125 Uiso 1 1 calc R . .
C17B C 0.6497(7) 0.8396(14) 0.7261(11) 0.134(8) Uani 1 1 d . . .
H17B H 0.6398 0.8938 0.7328 0.161 Uiso 1 1 calc R . .
C18B C 0.6733(9) 0.7936(17) 0.7598(9) 0.124(8) Uani 1 1 d . . .
H18B H 0.6806 0.8163 0.7907 0.149 Uiso 1 1 calc R . .
C19B C 0.7377(6) 0.6974(13) 0.8329(5) 0.142(8) Uani 1 1 d . . .
H19D H 0.7623 0.7401 0.8242 0.213 Uiso 1 1 d R . .
H19E H 0.7565 0.6591 0.8548 0.213 Uiso 1 1 d R . .
H19F H 0.7078 0.7216 0.8487 0.213 Uiso 1 1 d R . .
C20B C 0.6805(5) 0.5841(9) 0.8035(5) 0.090(5) Uani 1 1 d . . .
H20C H 0.6629 0.5571 0.7751 0.108 Uiso 1 1 calc R . .
H20D H 0.7023 0.5431 0.8216 0.108 Uiso 1 1 calc R . .
N21B N 0.6408(5) 0.6142(9) 0.8329(4) 0.102(4) Uani 1 1 d . . .
H21B H 0.6546 0.6097 0.8635 0.122 Uiso 1 1 d R . .
C22B C 0.5916(7) 0.6301(9) 0.8184(6) 0.087(5) Uani 1 1 d . . .
O23B O 0.5734(3) 0.6151(6) 0.7755(3) 0.086(3) Uani 1 1 d . . .
C24B C 0.5556(6) 0.6674(9) 0.8523(5) 0.080(4) Uani 1 1 d . . .
C25B C 0.5779(6) 0.7136(10) 0.8901(6) 0.097(5) Uani 1 1 d . . .
H25B H 0.6154 0.7213 0.8928 0.117 Uiso 1 1 calc R . .
C26B C 0.5472(9) 0.7485(11) 0.9237(6) 0.118(6) Uani 1 1 d . . .
H26B H 0.5631 0.7823 0.9481 0.141 Uiso 1 1 calc R . .
C27B C 0.4934(8) 0.7338(11) 0.9215(5) 0.097(5) Uani 1 1 d . . .
H27B H 0.4722 0.7556 0.9453 0.117 Uiso 1 1 calc R . .
C28B C 0.4699(6) 0.6871(9) 0.8848(6) 0.087(4) Uani 1 1 d . . .
H28B H 0.4328 0.6761 0.8846 0.104 Uiso 1 1 calc R . .
C29B C 0.4995(6) 0.6551(8) 0.8473(5) 0.072(4) Uani 1 1 d . . .
O30B O 0.4752(3) 0.6145(6) 0.8127(3) 0.072(2) Uani 1 1 d . . .
O31B O 0.5195(8) 0.7553(15) 0.7454(4) 0.116(9) Uani 0.50 1 d PDU . .
S32B S 0.4771(4) 0.8149(8) 0.7557(4) 0.140(4) Uani 0.50 1 d PD . .
C33B C 0.5155(7) 0.8864(16) 0.7923(11) 0.29(2) Uani 1 1 d D . .
H33D H 0.4948 0.8980 0.8200 0.440 Uiso 1 1 d R . .
H33E H 0.5241 0.9373 0.7765 0.440 Uiso 1 1 d R . .
H33F H 0.5485 0.8584 0.8029 0.440 Uiso 1 1 d R . .
O1 O 0.6089(3) 0.5227(5) 0.6829(2) 0.063(2) Uani 1 1 d . . .
H1A H 0.6024 0.4830 0.7063 0.075 Uiso 1 1 d R . .
H1B H 0.5820 0.5630 0.6801 0.075 Uiso 1 1 d R . .
O1S O 0.6829(5) 0.6054(8) 0.9295(5) 0.157(5) Uani 1 1 d U . .
H1S1 H 0.6634 0.5664 0.9426 0.188 Uiso 1 1 d R . .
H1S2 H 0.7176 0.5915 0.9305 0.188 Uiso 1 1 d R . .
O2S O 0.9117(10) 0.5388(16) 0.8031(10) 0.283(18) Uani 0.90(4) 1 d PDU . .
H2S1 H 0.8870 0.5314 0.7787 0.340 Uiso 0.90(4) 1 d PR . .
H2S2 H 0.9309 0.5829 0.7963 0.340 Uiso 0.90(4) 1 d PR . .
O3S O 0.5769(7) 0.1891(15) 0.8562(8) 0.154(8) Uani 0.640(16) 1 d P A 1
O3S' O 0.5819(12) 0.130(3) 0.8418(14) 0.154(8) Uani 0.360(16) 1 d P A 2
O4S O 0.5000 0.256(3) 0.7500 0.28(2) Uani 0.49(2) 2 d SP B 1
O4S' O 0.4330(16) 0.194(2) 0.7251(19) 0.28(2) Uani 0.51(2) 1 d P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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
O2A Cu1A N10A 92.2(5) . . ?
O2A Cu1A N14A 173.1(4) . . ?
N10A Cu1A N14A 93.8(5) . . ?
O2A Cu1A O2B 79.3(3) . . ?
N10A Cu1A O2B 145.3(4) . . ?
N14A Cu1A O2B 97.6(4) . . ?
O2A Cu1A O1 79.3(3) . . ?
N10A Cu1A O1 138.2(3) . . ?
N14A Cu1A O1 93.9(3) . . ?
O2B Cu1A O1 73.6(3) . . ?
O2A Cu1A Cu1B 48.7(2) . . ?
N10A Cu1A Cu1B 140.9(4) . . ?
N14A Cu1A Cu1B 125.3(3) . . ?
O2B Cu1A Cu1B 41.3(2) . . ?
O1 Cu1A Cu1B 48.8(2) . . ?
O30A Cu2A O30A 176.2(5) 2_656 . ?
O30A Cu2A O23A 92.6(3) 2_656 2_656 ?
O30A Cu2A O23A 87.1(3) . 2_656 ?
O30A Cu2A O23A 87.1(3) 2_656 . ?
O30A Cu2A O23A 92.6(3) . . ?
O23A Cu2A O23A 171.2(5) 2_656 . ?
C2A O2A Cu1A 118.9(10) . . ?
C2A O2A Cu1B 126.3(10) . . ?
Cu1A O2A Cu1B 89.6(3) . . ?
O2A C2A C3A 119.5(16) . . ?
O2A C2A C7A 119.1(16) . . ?
C3A C2A C7A 121.3(16) . . ?
C2A C3A C4A 125(2) . . ?
C2A C3A H3A 117.4 . . ?
C4A C3A H3A 117.4 . . ?
C3A C4A C5A 114(2) . . ?
C3A C4A H4A 123.0 . . ?
C5A C4A H4A 123.0 . . ?
C6A C5A C4A 122(2) . . ?
C6A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
C7A C6A C5A 120(2) . . ?
C7A C6A H6A 120.1 . . ?
C5A C6A H6A 120.1 . . ?
C6A C7A C8A 114.2(19) . . ?
C6A C7A C2A 118(2) . . ?
C8A C7A C2A 128.2(13) . . ?
O9A C8A N10A 122.0(16) . . ?
O9A C8A C7A 118.8(15) . . ?
N10A C8A C7A 118.9(14) . . ?
C8A N10A C11A 114.4(12) . . ?
C8A N10A Cu1A 124.5(11) . . ?
C11A N10A Cu1A 120.3(10) . . ?
N10A C11A C12A 114.8(11) . . ?
N10A C11A H11A 108.6 . . ?
C12A C11A H11A 108.6 . . ?
N10A C11A H11B 108.6 . . ?
C12A C11A H11B 108.6 . . ?
H11A C11A H11B 107.5 . . ?
C13A C12A C20A 110.6(10) . . ?
C13A C12A C19A 110.9(13) . . ?
C20A C12A C19A 109.0(9) . . ?
C13A C12A C11A 109.8(10) . . ?
C20A C12A C11A 109.8(12) . . ?
C19A C12A C11A 106.7(11) . . ?
N14A C13A C18A 119.1(12) . . ?
N14A C13A C12A 117.4(14) . . ?
C18A C13A C12A 123.4(14) . . ?
C15A N14A C13A 117.8(13) . . ?
C15A N14A Cu1A 118.6(11) . . ?
C13A N14A Cu1A 123.6(10) . . ?
N14A C15A C16A 124.4(14) . . ?
N14A C15A H15A 117.8 . . ?
C16A C15A H15A 117.8 . . ?
C15A C16A C17A 119.1(15) . . ?
C15A C16A H16A 120.4 . . ?
C17A C16A H16A 120.4 . . ?
C18A C17A C16A 116.8(17) . . ?
C18A C17A H17A 121.6 . . ?
C16A C17A H17A 121.6 . . ?
C17A C18A C13A 122.6(14) . . ?
C17A C18A H18A 118.7 . . ?
C13A C18A H18A 118.7 . . ?
C12A C19A H19A 110.7 . . ?
C12A C19A H19B 109.6 . . ?
H19A C19A H19B 109.5 . . ?
C12A C19A H19C 108.0 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
N21A C20A C12A 113.9(11) . . ?
N21A C20A H20A 108.8 . . ?
C12A C20A H20A 108.8 . . ?
N21A C20A H20B 108.8 . . ?
C12A C20A H20B 108.8 . . ?
H20A C20A H20B 107.7 . . ?
C22A N21A C20A 123.5(10) . . ?
C22A N21A H21A 133.6 . . ?
C20A N21A H21A 102.8 . . ?
O23A C22A N21A 116.6(11) . . ?
O23A C22A C24A 124.4(11) . . ?
N21A C22A C24A 118.9(11) . . ?
C22A O23A Cu2A 126.5(7) . . ?
C25A C24A C29A 118.2(12) . . ?
C25A C24A C22A 120.7(11) . . ?
C29A C24A C22A 121.1(11) . . ?
C26A C25A C24A 122.5(12) . . ?
C26A C25A H25A 118.7 . . ?
C24A C25A H25A 118.7 . . ?
C25A C26A C27A 119.1(13) . . ?
C25A C26A H26A 120.4 . . ?
C27A C26A H26A 120.4 . . ?
C28A C27A C26A 119.0(13) . . ?
C28A C27A H27A 120.5 . . ?
C26A C27A H27A 120.5 . . ?
C27A C28A C29A 123.4(11) . . ?
C27A C28A H28A 118.3 . . ?
C29A C28A H28A 118.3 . . ?
O30A C29A C24A 124.3(11) . . ?
O30A C29A C28A 117.9(10) . . ?
C24A C29A C28A 117.7(11) . . ?
C29A O30A Cu2A 125.2(7) . . ?
N10B Cu1B O2B 93.6(5) . . ?
N10B Cu1B N14B 91.2(6) . . ?
O2B Cu1B N14B 175.1(5) . . ?
N10B Cu1B O2A 139.7(4) . . ?
O2B Cu1B O2A 78.2(3) . . ?
N14B Cu1B O2A 97.5(5) . . ?
N10B Cu1B O1 142.1(4) . . ?
O2B Cu1B O1 79.2(3) . . ?
N14B Cu1B O1 97.6(4) . . ?
O2A Cu1B O1 75.7(3) . . ?
N10B Cu1B Cu1A 140.2(4) . . ?
O2B Cu1B Cu1A 47.2(2) . . ?
N14B Cu1B Cu1A 128.0(5) . . ?
O2A Cu1B Cu1A 41.7(2) . . ?
O1 Cu1B Cu1A 50.68(18) . . ?
O30B Cu2B O30B 170.7(6) 2_656 . ?
O30B Cu2B O23B 88.5(4) 2_656 . ?
O30B Cu2B O23B 90.9(4) . . ?
O30B Cu2B O23B 90.9(4) 2_656 2_656 ?
O30B Cu2B O23B 88.5(4) . 2_656 ?
O23B Cu2B O23B 171.5(6) . 2_656 ?
O30B Cu2B O31B 86.6(5) 2_656 . ?
O30B Cu2B O31B 102.6(5) . . ?
O23B Cu2B O31B 83.5(6) . . ?
O23B Cu2B O31B 104.9(5) 2_656 . ?
O30B Cu2B O31B 102.6(5) 2_656 2_656 ?
O30B Cu2B O31B 86.6(5) . 2_656 ?
O23B Cu2B O31B 104.9(6) . 2_656 ?
O23B Cu2B O31B 83.5(6) 2_656 2_656 ?
O31B Cu2B O31B 26.6(11) . 2_656 ?
C2B O2B Cu1B 117.4(9) . . ?
C2B O2B Cu1A 121.0(8) . . ?
Cu1B O2B Cu1A 91.5(3) . . ?
C7B C2B O2B 122.2(15) . . ?
C7B C2B C3B 121.0(16) . . ?
O2B C2B C3B 116.7(15) . . ?
C4B C3B C2B 121(2) . . ?
C4B C3B H3B 119.6 . . ?
C2B C3B H3B 119.6 . . ?
C5B C4B C3B 123(3) . . ?
C5B C4B H4B 118.5 . . ?
C3B C4B H4B 118.5 . . ?
C4B C5B C6B 119(2) . . ?
C4B C5B H5B 120.4 . . ?
C6B C5B H5B 120.4 . . ?
C7B C6B C5B 115(2) . . ?
C7B C6B H6B 122.5 . . ?
C5B C6B H6B 122.5 . . ?
C2B C7B C6B 120(2) . . ?
C2B C7B C8B 125.6(15) . . ?
C6B C7B C8B 114.2(19) . . ?
O9B C8B N10B 124.3(19) . . ?
O9B C8B C7B 116.4(19) . . ?
N10B C8B C7B 119.3(15) . . ?
C8B N10B C11B 113.0(13) . . ?
C8B N10B Cu1B 123.6(12) . . ?
C11B N10B Cu1B 122.9(10) . . ?
N10B C11B C12B 114.0(12) . . ?
N10B C11B H11C 108.7 . . ?
C12B C11B H11C 108.7 . . ?
N10B C11B H11D 108.7 . . ?
C12B C11B H11D 108.7 . . ?
H11C C11B H11D 107.6 . . ?
C11B C12B C20B 112.7(15) . . ?
C11B C12B C13B 111.1(13) . . ?
C20B C12B C13B 113.3(12) . . ?
C11B C12B C19B 104.6(12) . . ?
C20B C12B C19B 105.8(12) . . ?
C13B C12B C19B 108.8(16) . . ?
N14B C13B C18B 118.0(19) . . ?
N14B C13B C12B 112(2) . . ?
C18B C13B C12B 130.0(19) . . ?
C15B N14B C13B 114.7(16) . . ?
C15B N14B Cu1B 117.9(13) . . ?
C13B N14B Cu1B 127.4(16) . . ?
C16B C15B N14B 126.0(16) . . ?
C16B C15B H15B 117.0 . . ?
N14B C15B H15B 117.0 . . ?
C15B C16B C17B 119.3(19) . . ?
C15B C16B H16B 120.4 . . ?
C17B C16B H16B 120.4 . . ?
C18B C17B C16B 119(2) . . ?
C18B C17B H17B 120.7 . . ?
C16B C17B H17B 120.7 . . ?
C17B C18B C13B 123(2) . . ?
C17B C18B H18B 118.3 . . ?
C13B C18B H18B 118.3 . . ?
C12B C19B H19D 108.9 . . ?
C12B C19B H19E 109.1 . . ?
H19D C19B H19E 109.5 . . ?
C12B C19B H19F 110.4 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.4 . . ?
N21B C20B C12B 112.3(13) . . ?
N21B C20B H20C 109.1 . . ?
C12B C20B H20C 109.1 . . ?
N21B C20B H20D 109.1 . . ?
C12B C20B H20D 109.1 . . ?
H20C C20B H20D 107.9 . . ?
C22B N21B C20B 125.1(12) . . ?
C22B N21B H21B 127.7 . . ?
C20B N21B H21B 106.1 . . ?
O23B C22B N21B 121.9(13) . . ?
O23B C22B C24B 118.9(15) . . ?
N21B C22B C24B 119.1(15) . . ?
C22B O23B Cu2B 127.1(10) . . ?
C25B C24B C29B 120.1(14) . . ?
C25B C24B C22B 118.8(14) . . ?
C29B C24B C22B 121.2(13) . . ?
C26B C25B C24B 122.1(14) . . ?
C26B C25B H25B 118.9 . . ?
C24B C25B H25B 118.9 . . ?
C27B C26B C25B 119.2(15) . . ?
C27B C26B H26B 120.4 . . ?
C25B C26B H26B 120.4 . . ?
C26B C27B C28B 120.3(15) . . ?
C26B C27B H27B 119.9 . . ?
C28B C27B H27B 119.9 . . ?
C27B C28B C29B 122.3(14) . . ?
C27B C28B H28B 118.9 . . ?
C29B C28B H28B 118.9 . . ?
O30B C29B C24B 124.3(12) . . ?
O30B C29B C28B 119.8(13) . . ?
C24B C29B C28B 115.8(13) . . ?
C29B O30B Cu2B 118.6(8) . . ?
S32B O31B Cu2B 172(2) 2_656 . ?
O31B S32B C33B 128.6(13) 2_656 . ?
O31B S32B C33B 127.9(13) 2_656 2_656 ?
C33B S32B C33B 85(2) . 2_656 ?
S32B C33B H33D 106.6 . . ?
S32B C33B H33E 115.7 . . ?
H33D C33B H33E 109.5 . . ?
S32B C33B H33F 106.0 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
Cu1B O1 Cu1A 80.5(2) . . ?
Cu1B O1 H1A 114.3 . . ?
Cu1A O1 H1A 115.8 . . ?
Cu1B O1 H1B 115.3 . . ?
Cu1A O1 H1B 114.3 . . ?
H1A O1 H1B 113.0 . . ?
H1S1 O1S H1S2 110.9 . . ?
H2S1 O2S H2S2 107.6 . . ?
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
Cu1A O2A 1.923(9) . ?
Cu1A N10A 1.923(10) . ?
Cu1A N14A 1.998(12) . ?
Cu1A O2B 2.122(7) . ?
Cu1A O1 2.269(7) . ?
Cu1A Cu1B 2.892(3) . ?
Cu2A O30A 1.905(7) 2_656 ?
Cu2A O30A 1.905(7) . ?
Cu2A O23A 1.930(7) 2_656 ?
Cu2A O23A 1.930(7) . ?
O2A C2A 1.325(17) . ?
O2A Cu1B 2.174(8) . ?
C2A C3A 1.34(2) . ?
C2A C7A 1.44(2) . ?
C3A C4A 1.40(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.46(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.41(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.40(2) . ?
C6A H6A 0.9500 . ?
C7A C8A 1.44(2) . ?
C8A O9A 1.287(17) . ?
C8A N10A 1.306(17) . ?
N10A C11A 1.440(17) . ?
C11A C12A 1.582(18) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C13A 1.497(18) . ?
C12A C20A 1.539(17) . ?
C12A C19A 1.558(17) . ?
C13A N14A 1.351(16) . ?
C13A C18A 1.397(19) . ?
N14A C15A 1.345(16) . ?
C15A C16A 1.35(2) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.38(2) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.36(2) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9798 . ?
C19A H19C 0.9801 . ?
C20A N21A 1.444(14) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
N21A C22A 1.360(14) . ?
N21A H21A 0.9076 . ?
C22A O23A 1.279(13) . ?
C22A C24A 1.443(16) . ?
C24A C25A 1.408(16) . ?
C24A C29A 1.411(16) . ?
C25A C26A 1.378(18) . ?
C25A H25A 0.9500 . ?
C26A C27A 1.406(18) . ?
C26A H26A 0.9500 . ?
C27A C28A 1.358(16) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.412(16) . ?
C28A H28A 0.9500 . ?
C29A O30A 1.333(13) . ?
Cu1B N10B 1.910(11) . ?
Cu1B O2B 1.911(9) . ?
Cu1B N14B 1.967(13) . ?
Cu1B O1 2.206(8) . ?
Cu2B O30B 1.904(8) 2_656 ?
Cu2B O30B 1.904(8) . ?
Cu2B O23B 1.941(9) . ?
Cu2B O23B 1.941(9) 2_656 ?
Cu2B O31B 2.23(3) . ?
Cu2B O31B 2.23(3) 2_656 ?
O2B C2B 1.355(15) . ?
C2B C7B 1.34(2) . ?
C2B C3B 1.39(2) . ?
C3B C4B 1.38(2) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.23(3) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.58(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.42(2) . ?
C6B H6B 0.9500 . ?
C7B C8B 1.55(3) . ?
C8B O9B 1.269(18) . ?
C8B N10B 1.31(2) . ?
N10B C11B 1.447(18) . ?
C11B C12B 1.51(2) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C20B 1.54(2) . ?
C12B C13B 1.54(2) . ?
C12B C19B 1.557(19) . ?
C13B N14B 1.385(18) . ?
C13B C18B 1.41(3) . ?
N14B C15B 1.38(2) . ?
C15B C16B 1.33(2) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.34(2) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.32(3) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
C19B H19D 0.9798 . ?
C19B H19E 0.9803 . ?
C19B H19F 0.9801 . ?
C20B N21B 1.423(18) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
N21B C22B 1.304(18) . ?
N21B H21B 0.9070 . ?
C22B O23B 1.280(16) . ?
C22B C24B 1.49(2) . ?
C24B C25B 1.392(18) . ?
C24B C29B 1.421(17) . ?
C25B C26B 1.38(2) . ?
C25B H25B 0.9500 . ?
C26B C27B 1.37(2) . ?
C26B H26B 0.9500 . ?
C27B C28B 1.386(19) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.426(18) . ?
C28B H28B 0.9500 . ?
C29B O30B 1.298(14) . ?
O31B S32B 0.99(2) 2_656 ?
S32B O31B 0.99(2) 2_656 ?
S32B C33B 1.80(2) . ?
S32B C33B 1.81(2) 2_656 ?
C33B H33D 0.9801 . ?
C33B H33E 0.9798 . ?
C33B H33F 0.9801 . ?
O1 H1A 0.9477 . ?
O1 H1B 0.9480 . ?
O1S H1S1 0.8998 . ?
O1S H1S2 0.9002 . ?
O2S H2S1 0.9000 . ?
O2S H2S2 0.9000 . ?
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
N21A H21A O9A 0.91 2.00 2.904(13) 175.1 5_666
N21B H21B O1S 0.91 1.94 2.843(17) 177.1 .
O1 H1A O30A 0.95 1.74 2.669(10) 167.0 2_656
O1 H1B O30B 0.95 1.69 2.610(11) 161.5 2_656
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
N10A Cu1A O2A C2A -45.5(10) . . . . ?
N14A Cu1A O2A C2A 165(3) . . . . ?
O2B Cu1A O2A C2A 100.5(10) . . . . ?
O1 Cu1A O2A C2A 175.7(10) . . . . ?
Cu1B Cu1A O2A C2A 132.2(11) . . . . ?
N10A Cu1A O2A Cu1B -177.8(4) . . . . ?
N14A Cu1A O2A Cu1B 32(4) . . . . ?
O2B Cu1A O2A Cu1B -31.7(3) . . . . ?
O1 Cu1A O2A Cu1B 43.4(3) . . . . ?
Cu1A O2A C2A C3A -141.5(15) . . . . ?
Cu1B O2A C2A C3A -28(2) . . . . ?
Cu1A O2A C2A C7A 35.6(17) . . . . ?
Cu1B O2A C2A C7A 148.9(11) . . . . ?
O2A C2A C3A C4A 175.0(17) . . . . ?
C7A C2A C3A C4A -2(3) . . . . ?
C2A C3A C4A C5A 2(3) . . . . ?
C3A C4A C5A C6A -1(3) . . . . ?
C4A C5A C6A C7A 0(3) . . . . ?
C5A C6A C7A C8A -177.8(18) . . . . ?
C5A C6A C7A C2A 1(3) . . . . ?
O2A C2A C7A C6A -176.5(15) . . . . ?
C3A C2A C7A C6A 1(3) . . . . ?
O2A C2A C7A C8A 2(2) . . . . ?
C3A C2A C7A C8A 178.7(17) . . . . ?
C6A C7A C8A O9A -15(2) . . . . ?
C2A C7A C8A O9A 167.3(14) . . . . ?
C6A C7A C8A N10A 160.6(14) . . . . ?
C2A C7A C8A N10A -18(2) . . . . ?
O9A C8A N10A C11A -2.0(17) . . . . ?
C7A C8A N10A C11A -177.0(12) . . . . ?
O9A C8A N10A Cu1A 167.7(9) . . . . ?
C7A C8A N10A Cu1A -7.2(17) . . . . ?
O2A Cu1A N10A C8A 31.8(10) . . . . ?
N14A Cu1A N10A C8A -151.7(10) . . . . ?
O2B Cu1A N10A C8A -42.5(14) . . . . ?
O1 Cu1A N10A C8A 108.1(11) . . . . ?
Cu1B Cu1A N10A C8A 29.1(12) . . . . ?
O2A Cu1A N10A C11A -159.0(9) . . . . ?
N14A Cu1A N10A C11A 17.5(9) . . . . ?
O2B Cu1A N10A C11A 126.7(10) . . . . ?
O1 Cu1A N10A C11A -82.7(11) . . . . ?
Cu1B Cu1A N10A C11A -161.7(7) . . . . ?
C8A N10A C11A C12A -162.7(11) . . . . ?
Cu1A N10A C11A C12A 27.1(14) . . . . ?
N10A C11A C12A C13A -69.9(15) . . . . ?
N10A C11A C12A C20A 52.0(14) . . . . ?
N10A C11A C12A C19A 169.9(11) . . . . ?
C20A C12A C13A N14A -68.8(14) . . . . ?
C19A C12A C13A N14A 170.1(10) . . . . ?
C11A C12A C13A N14A 52.6(15) . . . . ?
C20A C12A C13A C18A 113.4(14) . . . . ?
C19A C12A C13A C18A -7.7(16) . . . . ?
C11A C12A C13A C18A -125.2(14) . . . . ?
C18A C13A N14A C15A 1.2(16) . . . . ?
C12A C13A N14A C15A -176.7(10) . . . . ?
C18A C13A N14A Cu1A -180.0(9) . . . . ?
C12A C13A N14A Cu1A 2.1(14) . . . . ?
O2A Cu1A N14A C15A -67(4) . . . . ?
N10A Cu1A N14A C15A 143.7(9) . . . . ?
O2B Cu1A N14A C15A -3.5(9) . . . . ?
O1 Cu1A N14A C15A -77.4(8) . . . . ?
Cu1B Cu1A N14A C15A -37.0(9) . . . . ?
O2A Cu1A N14A C13A 115(3) . . . . ?
N10A Cu1A N14A C13A -35.2(9) . . . . ?
O2B Cu1A N14A C13A 177.7(9) . . . . ?
O1 Cu1A N14A C13A 103.7(9) . . . . ?
Cu1B Cu1A N14A C13A 144.2(8) . . . . ?
C13A N14A C15A C16A -4.3(18) . . . . ?
Cu1A N14A C15A C16A 176.8(11) . . . . ?
N14A C15A C16A C17A 5(2) . . . . ?
C15A C16A C17A C18A -2(3) . . . . ?
C16A C17A C18A C13A -1(3) . . . . ?
N14A C13A C18A C17A 1(2) . . . . ?
C12A C13A C18A C17A 178.9(14) . . . . ?
C13A C12A C20A N21A -81.5(13) . . . . ?
C19A C12A C20A N21A 40.6(14) . . . . ?
C11A C12A C20A N21A 157.1(10) . . . . ?
C12A C20A N21A C22A 89.2(13) . . . . ?
C20A N21A C22A O23A 8.1(16) . . . . ?
C20A N21A C22A C24A -172.8(10) . . . . ?
N21A C22A O23A Cu2A 160.7(7) . . . . ?
C24A C22A O23A Cu2A -18.3(16) . . . . ?
O30A Cu2A O23A C22A -176.2(10) 2_656 . . . ?
O30A Cu2A O23A C22A 0.0(10) . . . . ?
O23A Cu2A O23A C22A -87.9(9) 2_656 . . . ?
O23A C22A C24A C25A -158.0(12) . . . . ?
N21A C22A C24A C25A 23.0(18) . . . . ?
O23A C22A C24A C29A 20.4(19) . . . . ?
N21A C22A C24A C29A -158.6(11) . . . . ?
C29A C24A C25A C26A 1(2) . . . . ?
C22A C24A C25A C26A 179.9(14) . . . . ?
C24A C25A C26A C27A 1(2) . . . . ?
C25A C26A C27A C28A 0(3) . . . . ?
C26A C27A C28A C29A -2(2) . . . . ?
C25A C24A C29A O30A 179.5(12) . . . . ?
C22A C24A C29A O30A 1(2) . . . . ?
C25A C24A C29A C28A -3.7(19) . . . . ?
C22A C24A C29A C28A 177.9(12) . . . . ?
C27A C28A C29A O30A -178.9(14) . . . . ?
C27A C28A C29A C24A 4(2) . . . . ?
C24A C29A O30A Cu2A -22.2(17) . . . . ?
C28A C29A O30A Cu2A 161.1(9) . . . . ?
O30A Cu2A O30A C29A 105.0(9) 2_656 . . . ?
O23A Cu2A O30A C29A -169.3(9) 2_656 . . . ?
O23A Cu2A O30A C29A 19.5(10) . . . . ?
C2A O2A Cu1B N10B -9.0(14) . . . . ?
Cu1A O2A Cu1B N10B 117.5(7) . . . . ?
C2A O2A Cu1B O2B -90.6(11) . . . . ?
Cu1A O2A Cu1B O2B 35.9(3) . . . . ?
C2A O2A Cu1B N14B 91.8(11) . . . . ?
Cu1A O2A Cu1B N14B -141.8(4) . . . . ?
C2A O2A Cu1B O1 -172.3(11) . . . . ?
Cu1A O2A Cu1B O1 -45.8(3) . . . . ?
C2A O2A Cu1B Cu1A -126.5(12) . . . . ?
O2A Cu1A Cu1B N10B -116.4(6) . . . . ?
N10A Cu1A Cu1B N10B -112.8(7) . . . . ?
N14A Cu1A Cu1B N10B 68.2(6) . . . . ?
O2B Cu1A Cu1B N10B 12.2(6) . . . . ?
O1 Cu1A Cu1B N10B 127.6(6) . . . . ?
O2A Cu1A Cu1B O2B -128.6(5) . . . . ?
N10A Cu1A Cu1B O2B -125.1(6) . . . . ?
N14A Cu1A Cu1B O2B 56.0(5) . . . . ?
O1 Cu1A Cu1B O2B 115.4(4) . . . . ?
O2A Cu1A Cu1B N14B 51.1(6) . . . . ?
N10A Cu1A Cu1B N14B 54.6(7) . . . . ?
N14A Cu1A Cu1B N14B -124.4(6) . . . . ?
O2B Cu1A Cu1B N14B 179.7(6) . . . . ?
O1 Cu1A Cu1B N14B -65.0(6) . . . . ?
N10A Cu1A Cu1B O2A 3.5(6) . . . . ?
N14A Cu1A Cu1B O2A -175.5(5) . . . . ?
O2B Cu1A Cu1B O2A 128.6(5) . . . . ?
O1 Cu1A Cu1B O2A -116.1(4) . . . . ?
O2A Cu1A Cu1B O1 116.1(4) . . . . ?
N10A Cu1A Cu1B O1 119.6(5) . . . . ?
N14A Cu1A Cu1B O1 -59.4(4) . . . . ?
O2B Cu1A Cu1B O1 -115.4(4) . . . . ?
N10B Cu1B O2B C2B -45.7(9) . . . . ?
N14B Cu1B O2B C2B 124(5) . . . . ?
O2A Cu1B O2B C2B 94.4(8) . . . . ?
O1 Cu1B O2B C2B 171.8(8) . . . . ?
Cu1A Cu1B O2B C2B 126.5(9) . . . . ?
N10B Cu1B O2B Cu1A -172.2(4) . . . . ?
N14B Cu1B O2B Cu1A -3(6) . . . . ?
O2A Cu1B O2B Cu1A -32.1(3) . . . . ?
O1 Cu1B O2B Cu1A 45.4(3) . . . . ?
O2A Cu1A O2B C2B -86.8(10) . . . . ?
N10A Cu1A O2B C2B -8.6(14) . . . . ?
N14A Cu1A O2B C2B 99.4(10) . . . . ?
O1 Cu1A O2B C2B -168.7(10) . . . . ?
Cu1B Cu1A O2B C2B -123.6(11) . . . . ?
O2A Cu1A O2B Cu1B 36.7(3) . . . . ?
N10A Cu1A O2B Cu1B 115.0(8) . . . . ?
N14A Cu1A O2B Cu1B -137.0(3) . . . . ?
O1 Cu1A O2B Cu1B -45.1(3) . . . . ?
Cu1B O2B C2B C7B 37.3(16) . . . . ?
Cu1A O2B C2B C7B 147.5(12) . . . . ?
Cu1B O2B C2B C3B -144.2(11) . . . . ?
Cu1A O2B C2B C3B -34.0(16) . . . . ?
C7B C2B C3B C4B 1(3) . . . . ?
O2B C2B C3B C4B -178.0(15) . . . . ?
C2B C3B C4B C5B -8(4) . . . . ?
C3B C4B C5B C6B 12(5) . . . . ?
C4B C5B C6B C7B -9(4) . . . . ?
O2B C2B C7B C6B 179.6(14) . . . . ?
C3B C2B C7B C6B 1(2) . . . . ?
O2B C2B C7B C8B -1(2) . . . . ?
C3B C2B C7B C8B -179.1(14) . . . . ?
C5B C6B C7B C2B 3(3) . . . . ?
C5B C6B C7B C8B -177.1(18) . . . . ?
C2B C7B C8B O9B 162.3(15) . . . . ?
C6B C7B C8B O9B -18(2) . . . . ?
C2B C7B C8B N10B -18(2) . . . . ?
C6B C7B C8B N10B 162.0(14) . . . . ?
O9B C8B N10B C11B 3(2) . . . . ?
C7B C8B N10B C11B -176.5(14) . . . . ?
O9B C8B N10B Cu1B 175.0(11) . . . . ?
C7B C8B N10B Cu1B -5(2) . . . . ?
O2B Cu1B N10B C8B 30.1(12) . . . . ?
N14B Cu1B N10B C8B -149.0(12) . . . . ?
O2A Cu1B N10B C8B -46.0(15) . . . . ?
O1 Cu1B N10B C8B 107.1(12) . . . . ?
Cu1A Cu1B N10B C8B 21.1(14) . . . . ?
O2B Cu1B N10B C11B -159.2(11) . . . . ?
N14B Cu1B N10B C11B 21.7(12) . . . . ?
O2A Cu1B N10B C11B 124.8(11) . . . . ?
O1 Cu1B N10B C11B -82.2(14) . . . . ?
Cu1A Cu1B N10B C11B -168.1(9) . . . . ?
C8B N10B C11B C12B -166.2(14) . . . . ?
Cu1B N10B C11B C12B 22(2) . . . . ?
N10B C11B C12B C20B 59.2(18) . . . . ?
N10B C11B C12B C13B -69.2(18) . . . . ?
N10B C11B C12B C19B 173.7(14) . . . . ?
C11B C12B C13B N14B 55.5(16) . . . . ?
C20B C12B C13B N14B -72.5(14) . . . . ?
C19B C12B C13B N14B 170.1(10) . . . . ?
C11B C12B C13B C18B -124.1(16) . . . . ?
C20B C12B C13B C18B 107.9(17) . . . . ?
C19B C12B C13B C18B -10(2) . . . . ?
C18B C13B N14B C15B 2.7(18) . . . . ?
C12B C13B N14B C15B -177.0(11) . . . . ?
C18B C13B N14B Cu1B -179.2(10) . . . . ?
C12B C13B N14B Cu1B 1.1(15) . . . . ?
N10B Cu1B N14B C15B 142.6(10) . . . . ?
O2B Cu1B N14B C15B -27(6) . . . . ?
O2A Cu1B N14B C15B 2.1(10) . . . . ?
O1 Cu1B N14B C15B -74.4(10) . . . . ?
Cu1A Cu1B N14B C15B -29.4(12) . . . . ?
N10B Cu1B N14B C13B -35.4(11) . . . . ?
O2B Cu1B N14B C13B 155(5) . . . . ?
O2A Cu1B N14B C13B -175.9(10) . . . . ?
O1 Cu1B N14B C13B 107.6(10) . . . . ?
Cu1A Cu1B N14B C13B 152.6(9) . . . . ?
C13B N14B C15B C16B -2(2) . . . . ?
Cu1B N14B C15B C16B 179.8(13) . . . . ?
N14B C15B C16B C17B 0(3) . . . . ?
C15B C16B C17B C18B 2(3) . . . . ?
C16B C17B C18B C13B -1(3) . . . . ?
N14B C13B C18B C17B -1(3) . . . . ?
C12B C13B C18B C17B 178.2(17) . . . . ?
C11B C12B C20B N21B 165.9(12) . . . . ?
C13B C12B C20B N21B -66.9(16) . . . . ?
C19B C12B C20B N21B 52.2(17) . . . . ?
C12B C20B N21B C22B 98.8(16) . . . . ?
C20B N21B C22B O23B 4(2) . . . . ?
C20B N21B C22B C24B -175.2(13) . . . . ?
N21B C22B O23B Cu2B 172.8(10) . . . . ?
C24B C22B O23B Cu2B -7.9(18) . . . . ?
O30B Cu2B O23B C22B 167.2(12) 2_656 . . . ?
O30B Cu2B O23B C22B -22.1(12) . . . . ?
O23B Cu2B O23B C22B -107.4(11) 2_656 . . . ?
O31B Cu2B O23B C22B 80.5(12) . . . . ?
O31B Cu2B O23B C22B 64.5(12) 2_656 . . . ?
O23B C22B C24B C25B -153.5(13) . . . . ?
N21B C22B C24B C25B 26(2) . . . . ?
O23B C22B C24B C29B 28(2) . . . . ?
N21B C22B C24B C29B -152.7(13) . . . . ?
C29B C24B C25B C26B 0(2) . . . . ?
C22B C24B C25B C26B -178.4(15) . . . . ?
C24B C25B C26B C27B 4(3) . . . . ?
C25B C26B C27B C28B -3(3) . . . . ?
C26B C27B C28B C29B -2(2) . . . . ?
C25B C24B C29B O30B 178.4(13) . . . . ?
C22B C24B C29B O30B -3(2) . . . . ?
C25B C24B C29B C28B -4.7(19) . . . . ?
C22B C24B C29B C28B 173.9(13) . . . . ?
C27B C28B C29B O30B -177.2(13) . . . . ?
C27B C28B C29B C24B 6(2) . . . . ?
C24B C29B O30B Cu2B -38.0(16) . . . . ?
C28B C29B O30B Cu2B 145.2(10) . . . . ?
O30B Cu2B O30B C29B 129.4(9) 2_656 . . . ?
O23B Cu2B O30B C29B 43.7(10) . . . . ?
O23B Cu2B O30B C29B -144.8(10) 2_656 . . . ?
O31B Cu2B O30B C29B -39.8(10) . . . . ?
O31B Cu2B O30B C29B -61.2(10) 2_656 . . . ?
O30B Cu2B O31B S32B 125(3) 2_656 . . 2_656 ?
O30B Cu2B O31B S32B -57(3) . . . 2_656 ?
O23B Cu2B O31B S32B -146(3) . . . 2_656 ?
O23B Cu2B O31B S32B 35(3) 2_656 . . 2_656 ?
O31B Cu2B O31B S32B -3(3) 2_656 . . 2_656 ?
N10B Cu1B O1 Cu1A -124.3(7) . . . . ?
O2B Cu1B O1 Cu1A -42.4(3) . . . . ?
N14B Cu1B O1 Cu1A 133.9(5) . . . . ?
O2A Cu1B O1 Cu1A 38.0(3) . . . . ?
O2A Cu1A O1 Cu1B -43.4(3) . . . . ?
N10A Cu1A O1 Cu1B -124.6(7) . . . . ?
N14A Cu1A O1 Cu1B 135.3(4) . . . . ?
O2B Cu1A O1 Cu1B 38.5(3) . . . . ?
