#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:00:38 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179435 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/32/4333200.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_4333200
loop_
_publ_author_name
'Burns, Michael C.'
'Tershansy, Meredith A.'
'Ellsworth, Joseph M.'
'Khaliq, Zeeshan'
'Peterson, LeRoy'
'Smith, Mark D.'
'zur Loye, Hans-Conrad'
_publ_section_title
;
 Layered Heterometallic Iodoplumbate Containing a Novel
 Pb3Cu6I16Net:  Structure and Optical Properties
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10437
_journal_page_last               10439
_journal_paper_doi               10.1021/ic061827i
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
; 
2(C36 H24 Co N6), Pb3 Cu6 I16, C2 H6 O 
;
_chemical_formula_sum            'C74 H54 Co2 Cu6 I16 N12 O Pb3'
_chemical_formula_weight         4278.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            2
_cell_length_a                   14.7797(3)
_cell_length_b                   14.7797(3)
_cell_length_c                   25.3168(9)
_cell_measurement_reflns_used    6561
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      28.059
_cell_measurement_theta_min      2.263
_cell_volume                     4789.3(2)
_computing_cell_refinement       'SAINT+ NT V6.22 (Bruker, 2001)'
_computing_data_collection       'SMART NT V5.625 (Bruker, 1998)'
_computing_data_reduction        'SAINT+ NT V6.22'
_computing_molecular_graphics    'SHELXTL V6.1 (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44405
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    12.095
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS, Bruker, 2001)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.967
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.777
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     186
_refine_ls_number_reflns         4068
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0289
_refine_ls_R_factor_gt           0.0246
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0244P)²+7.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                3693
_reflns_number_total             4068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061827isup1.cif
_cod_data_source_block           mcb021as
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4333200
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'x, y, -z-1/2'
'-y, x-y, -z-1/2'
'-x+y, -x, -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
Pb1 Pb 0.25384(2) 0.469949(18) 0.7500 0.02967(7) Uani 1 2 d S
I1 I 0.3333 0.6667 0.667742(18) 0.02444(10) Uani 1 3 d S
I2 I 0.18681(2) 0.31532(2) 0.652988(11) 0.02597(7) Uani 1 1 d .
I3A I 0.4929(7) 0.5410(8) 0.7500 0.0493(9) Uani 0.54(7) 2 d SP
I3B I 0.4861(9) 0.517(3) 0.7500 0.060(2) Uani 0.46(7) 2 d SP
I4 I -0.07430(3) 0.11581(3) 0.7500 0.01925(8) Uani 1 2 d S
I5 I 0.0000 0.0000 0.602892(17) 0.02176(10) Uani 1 3 d S
Cu1 Cu 0.07752(4) 0.12518(4) 0.68700(2) 0.02584(12) Uani 1 1 d .
Co1 Co 0.6667 0.3333 0.53567(3) 0.01544(17) Uani 1 3 d S
C1 C 0.5437(3) 0.3726(3) 0.44526(15) 0.0199(8) Uani 1 1 d .
H1 H 0.5135 0.3008 0.4364 0.024 Uiso 1 1 calc R
C2 C 0.5250(3) 0.4374(3) 0.41183(17) 0.0250(9) Uani 1 1 d .
H2 H 0.4824 0.4095 0.3813 0.030 Uiso 1 1 calc R
C3 C 0.5689(3) 0.5414(3) 0.42386(17) 0.0256(9) Uani 1 1 d .
H3 H 0.5588 0.5868 0.4012 0.031 Uiso 1 1 calc R
C4 C 0.6294(3) 0.5808(3) 0.47024(16) 0.0215(8) Uani 1 1 d .
C5 C 0.6778(3) 0.6878(3) 0.48658(19) 0.0269(9) Uani 1 1 d .
H5 H 0.6715 0.7368 0.4648 0.032 Uiso 1 1 calc R
C6 C 0.7320(3) 0.7209(3) 0.5322(2) 0.0302(10) Uani 1 1 d .
H6 H 0.7626 0.7923 0.5421 0.036 Uiso 1 1 calc R
C7 C 0.7439(3) 0.6497(3) 0.56588(17) 0.0234(8) Uani 1 1 d .
C8 C 0.7979(3) 0.6787(3) 0.61389(19) 0.0316(10) Uani 1 1 d .
H8 H 0.8265 0.7482 0.6266 0.038 Uiso 1 1 calc R
C9 C 0.8096(4) 0.6064(4) 0.64267(19) 0.0317(10) Uani 1 1 d .
H9 H 0.8455 0.6252 0.6755 0.038 Uiso 1 1 calc R
C10 C 0.7679(3) 0.5049(3) 0.62299(18) 0.0253(9) Uani 1 1 d .
H10 H 0.7772 0.4557 0.6429 0.030 Uiso 1 1 calc R
C11 C 0.7027(3) 0.5452(3) 0.54980(16) 0.0188(7) Uani 1 1 d .
C12 C 0.6427(3) 0.5099(3) 0.50166(16) 0.0187(7) Uani 1 1 d .
N1 N 0.6017(2) 0.4073(2) 0.48860(13) 0.0181(6) Uani 1 1 d .
N2 N 0.7159(2) 0.4743(2) 0.57770(13) 0.0192(6) Uani 1 1 d .
C1S C 0.599(3) 0.413(3) 0.7500 0.096(6) Uiso 0.33 2 d SPD
H1SA H 0.5287 0.3558 0.7500 0.145 Uiso 0.33 2 d SPR
H1SB H 0.6106 0.4552 0.7810 0.145 Uiso 0.17 1 d PR
H1SC H 0.6106 0.4552 0.7190 0.145 Uiso 0.17 1 d PR
C2S C 0.677(2) 0.383(2) 0.7500 0.096(6) Uiso 0.33 2 d SPD
H2SA H 0.6567 0.3373 0.7198 0.116 Uiso 0.17 1 d PR
H2SB H 0.6567 0.3373 0.7802 0.116 Uiso 0.17 1 d PR
O1S O 0.784(2) 0.426(2) 0.7500 0.096(6) Uiso 0.33 2 d SPD
H1SD H 0.8022 0.3804 0.7500 0.145 Uiso 0.33 2 d SPR
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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'
Co Co 0.3494 0.9721 '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
I3B Pb1 I3A 5.7(6) . .
I3B Pb1 I2 94.2(4) . .
I3A Pb1 I2 97.77(10) . .
I3B Pb1 I2 94.2(4) . 10_557
I3A Pb1 I2 97.77(11) . 10_557
I2 Pb1 I2 102.111(12) . 10_557
I3B Pb1 I1 86.3(5) . .
I3A Pb1 I1 81.91(13) . .
I2 Pb1 I1 89.508(8) . .
I2 Pb1 I1 168.288(10) 10_557 .
I3B Pb1 I1 86.3(5) . 10_557
I3A Pb1 I1 81.91(13) . 10_557
I2 Pb1 I1 168.292(10) . 10_557
I2 Pb1 I1 89.504(8) 10_557 10_557
I1 Pb1 I1 78.846(14) . 10_557
I3B Pb1 I3A 160.8(6) . 3_565
I3A Pb1 I3A 155.01(17) . 3_565
I2 Pb1 I3A 97.86(9) . 3_565
I2 Pb1 I3A 97.86(9) 10_557 3_565
I1 Pb1 I3A 78.86(11) . 3_565
I1 Pb1 I3A 78.86(11) 10_557 3_565
I3B Pb1 Pb1 55.2(7) . 2_665
I3A Pb1 Pb1 49.50(17) . 2_665
I2 Pb1 Pb1 123.685(7) . 2_665
I2 Pb1 Pb1 123.683(7) 10_557 2_665
I1 Pb1 Pb1 48.010(5) . 2_665
I1 Pb1 Pb1 48.011(5) 10_557 2_665
I3A Pb1 Pb1 105.51(15) 3_565 2_665
I3B Pb1 Pb1 115.2(7) . 3_565
I3A Pb1 Pb1 109.50(17) . 3_565
I2 Pb1 Pb1 122.242(8) . 3_565
I2 Pb1 Pb1 122.241(8) 10_557 3_565
I1 Pb1 Pb1 48.010(5) . 3_565
I1 Pb1 Pb1 48.013(5) 10_557 3_565
I3A Pb1 Pb1 45.51(15) 3_565 3_565
Pb1 Pb1 Pb1 60.0 2_665 3_565
Pb1 I1 Pb1 83.979(10) 3_565 2_665
Pb1 I1 Pb1 83.979(10) 3_565 .
Pb1 I1 Pb1 83.979(10) 2_665 .
Cu1 I2 Pb1 109.051(16) . .
Pb1 I3A Pb1 84.99(17) . 2_665
Pb1 I3B Pb1 79.9(6) . 2_665
Cu1 I4 Cu1 73.35(2) 2 11_557
Cu1 I4 Cu1 104.49(2) 2 10_557
Cu1 I4 Cu1 62.89(2) 11_557 10_557
Cu1 I4 Cu1 62.89(2) 2 .
Cu1 I4 Cu1 104.49(2) 11_557 .
Cu1 I4 Cu1 72.43(2) 10_557 .
Cu1 I5 Cu1 63.18(2) . 2
Cu1 I5 Cu1 63.18(2) . 3
Cu1 I5 Cu1 63.18(2) 2 3
I2 Cu1 I4 111.45(2) . 3
I2 Cu1 I5 107.76(2) . .
I4 Cu1 I5 113.11(2) 3 .
I2 Cu1 I4 107.67(2) . .
I4 Cu1 I4 104.58(2) 3 .
I5 Cu1 I4 112.173(19) . .
I2 Cu1 Cu1 147.10(3) . 3
I4 Cu1 Cu1 59.06(2) 3 3
I5 Cu1 Cu1 58.414(10) . 3
I4 Cu1 Cu1 105.230(17) . 3
I2 Cu1 Cu1 142.36(3) . 2
I4 Cu1 Cu1 106.024(17) 3 2
I5 Cu1 Cu1 58.413(10) . 2
I4 Cu1 Cu1 58.042(19) . 2
Cu1 Cu1 Cu1 60.0 3 2
I2 Cu1 Cu1 109.418(14) . 10_557
I4 Cu1 Cu1 53.322(12) 3 10_557
I5 Cu1 Cu1 142.782(12) . 10_557
I4 Cu1 Cu1 53.784(12) . 10_557
Cu1 Cu1 Cu1 90.0 3 10_557
Cu1 Cu1 Cu1 90.0 2 10_557
N2 Co1 N2 96.96(12) 2_655 .
N2 Co1 N2 96.96(12) 2_655 3_665
N2 Co1 N2 96.96(12) . 3_665
N2 Co1 N1 169.20(12) 2_655 3_665
N2 Co1 N1 93.30(12) . 3_665
N2 Co1 N1 78.39(12) 3_665 3_665
N2 Co1 N1 78.39(12) 2_655 2_655
N2 Co1 N1 169.20(12) . 2_655
N2 Co1 N1 93.30(12) 3_665 2_655
N1 Co1 N1 92.06(12) 3_665 2_655
N2 Co1 N1 93.31(12) 2_655 .
N2 Co1 N1 78.39(12) . .
N2 Co1 N1 169.19(12) 3_665 .
N1 Co1 N1 92.06(12) 3_665 .
N1 Co1 N1 92.06(12) 2_655 .
N1 C1 C2 122.9(4) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C3 C2 C1 119.1(4) . .
C3 C2 H2 120.5 . .
C1 C2 H2 120.5 . .
C2 C3 C4 119.6(4) . .
C2 C3 H3 120.2 . .
C4 C3 H3 120.2 . .
C12 C4 C3 117.3(4) . .
C12 C4 C5 118.8(4) . .
C3 C4 C5 123.9(4) . .
C6 C5 C4 121.6(4) . .
C6 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C5 C6 C7 120.8(4) . .
C5 C6 H6 119.6 . .
C7 C6 H6 119.6 . .
C8 C7 C11 117.1(4) . .
C8 C7 C6 123.6(4) . .
C11 C7 C6 119.3(4) . .
C9 C8 C7 119.8(4) . .
C9 C8 H8 120.1 . .
C7 C8 H8 120.1 . .
C8 C9 C10 119.1(4) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 122.9(4) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
N2 C11 C7 123.2(4) . .
N2 C11 C12 117.4(3) . .
C7 C11 C12 119.5(4) . .
N1 C12 C4 122.8(4) . .
N1 C12 C11 117.3(3) . .
C4 C12 C11 119.9(3) . .
C1 N1 C12 118.2(3) . .
C1 N1 Co1 129.0(3) . .
C12 N1 Co1 111.7(2) . .
C10 N2 C11 117.9(3) . .
C10 N2 Co1 128.7(3) . .
C11 N2 Co1 112.8(3) . .
C2S C1S H1SA 114.1 . .
C2S C1S H1SB 107.1 . .
H1SA C1S H1SB 109.5 . .
C2S C1S H1SC 107.1 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O1S C2S C1S 140(3) . .
O1S C2S H2SA 102.5 . .
C1S C2S H2SA 101.4 . .
O1S C2S H2SB 102.5 . .
C1S C2S H2SB 101.4 . .
H2SA C2S H2SB 105.5 . .
C2S O1S H1SD 112.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 I3B 3.142(9) .
Pb1 I3A 3.142(8) .
Pb1 I2 3.1579(3) .
Pb1 I2 3.1580(3) 10_557
Pb1 I1 3.2794(3) .
Pb1 I1 3.2794(3) 10_557
Pb1 I3A 3.349(9) 3_565
Pb1 Pb1 4.3878(4) 2_665
Pb1 Pb1 4.3878(4) 3_565
I1 Pb1 3.2794(3) 3_565
I1 Pb1 3.2794(3) 2_665
I2 Cu1 2.5901(6) .
I3A Pb1 3.349(9) 2_665
I3B Pb1 3.66(4) 2_665
I4 Cu1 2.6701(6) 2
I4 Cu1 2.6702(6) 11_557
I4 Cu1 2.6994(6) 10_557
I4 Cu1 2.6994(6) .
I5 Cu1 2.6740(7) .
I5 Cu1 2.6741(6) 2
I5 Cu1 2.6741(6) 3
Cu1 I4 2.6702(6) 3
Cu1 Cu1 2.8014(9) 3
Cu1 Cu1 2.8014(9) 2
Cu1 Cu1 3.1898(11) 10_557
Co1 N2 2.118(3) 2_655
Co1 N2 2.118(3) .
Co1 N2 2.118(3) 3_665
Co1 N1 2.142(3) 3_665
Co1 N1 2.142(3) 2_655
Co1 N1 2.142(3) .
C1 N1 1.327(5) .
C1 C2 1.405(6) .
C1 H1 0.9500 .
C2 C3 1.371(6) .
C2 H2 0.9500 .
C3 C4 1.413(6) .
C3 H3 0.9500 .
C4 C12 1.405(5) .
C4 C5 1.433(6) .
C5 C6 1.351(7) .
C5 H5 0.9500 .
C6 C7 1.431(6) .
C6 H6 0.9500 .
C7 C8 1.399(6) .
C7 C11 1.407(5) .
C8 C9 1.373(7) .
C8 H8 0.9500 .
C9 C10 1.398(6) .
C9 H9 0.9500 .
C10 N2 1.328(5) .
C10 H10 0.9500 .
C11 N2 1.357(5) .
C11 C12 1.443(5) .
C12 N1 1.362(5) .
C1S C2S 1.435(17) .
C1S H1SA 0.9599 .
C1S H1SB 0.9600 .
C1S H1SC 0.9600 .
C2S O1S 1.370(18) .
C2S H2SA 0.9601 .
C2S H2SB 0.9601 .
O1S H1SD 0.8501 .
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_4
I3B Pb1 I1 Pb1 -129.3(4) . 3_565
I3A Pb1 I1 Pb1 -125.56(11) . 3_565
I2 Pb1 I1 Pb1 136.513(11) . 3_565
I2 Pb1 I1 Pb1 -36.30(5) 10_557 3_565
I1 Pb1 I1 Pb1 -42.278(4) 10_557 3_565
I3A Pb1 I1 Pb1 38.41(10) 3_565 3_565
Pb1 Pb1 I1 Pb1 -84.553(8) 2_665 3_565
I3B Pb1 I1 Pb1 -44.7(4) . 2_665
I3A Pb1 I1 Pb1 -41.01(11) . 2_665
I2 Pb1 I1 Pb1 -138.934(11) . 2_665
I2 Pb1 I1 Pb1 48.25(5) 10_557 2_665
I1 Pb1 I1 Pb1 42.275(4) 10_557 2_665
I3A Pb1 I1 Pb1 122.96(10) 3_565 2_665
Pb1 Pb1 I1 Pb1 84.553(8) 3_565 2_665
I3B Pb1 I2 Cu1 104.5(5) . .
I3A Pb1 I2 Cu1 109.03(13) . .
I2 Pb1 I2 Cu1 9.31(2) 10_557 .
I1 Pb1 I2 Cu1 -169.202(15) . .
I1 Pb1 I2 Cu1 -163.35(5) 10_557 .
I3A Pb1 I2 Cu1 -90.52(12) 3_565 .
Pb1 Pb1 I2 Cu1 154.868(15) 2_665 .
Pb1 Pb1 I2 Cu1 -131.991(16) 3_565 .
I3B Pb1 I3A Pb1 180.0 . 2_665
I2 Pb1 I3A Pb1 128.283(19) . 2_665
I2 Pb1 I3A Pb1 -128.281(19) 10_557 2_665
I1 Pb1 I3A Pb1 39.897(17) . 2_665
I1 Pb1 I3A Pb1 -39.900(17) 10_557 2_665
I3A Pb1 I3A Pb1 0.0 3_565 2_665
Pb1 Pb1 I3A Pb1 0.0 3_565 2_665
I3A Pb1 I3B Pb1 0.0 . 2_665
I2 Pb1 I3B Pb1 128.75(4) . 2_665
I2 Pb1 I3B Pb1 -128.75(4) 10_557 2_665
I1 Pb1 I3B Pb1 39.52(3) . 2_665
I1 Pb1 I3B Pb1 -39.52(3) 10_557 2_665
I3A Pb1 I3B Pb1 0.0 3_565 2_665
Pb1 Pb1 I3B Pb1 0.0 3_565 2_665
Pb1 I2 Cu1 I4 -63.37(2) . 3
Pb1 I2 Cu1 I5 171.968(14) . .
Pb1 I2 Cu1 I4 50.77(2) . .
Pb1 I2 Cu1 Cu1 -129.20(3) . 3
Pb1 I2 Cu1 Cu1 111.01(3) . 2
Pb1 I2 Cu1 Cu1 -6.190(14) . 10_557
Cu1 I5 Cu1 I2 -141.19(3) 2 .
Cu1 I5 Cu1 I2 146.93(3) 3 .
Cu1 I5 Cu1 I4 95.157(14) 2 3
Cu1 I5 Cu1 I4 23.27(2) 3 3
Cu1 I5 Cu1 I4 -22.84(2) 2 .
Cu1 I5 Cu1 I4 -94.727(13) 3 .
Cu1 I5 Cu1 Cu1 71.883(9) 2 3
Cu1 I5 Cu1 Cu1 -71.883(9) 3 2
Cu1 I4 Cu1 I2 141.33(2) 2 .
Cu1 I4 Cu1 I2 -156.36(2) 11_557 .
Cu1 I4 Cu1 I2 -101.487(18) 10_557 .
Cu1 I4 Cu1 I4 -100.016(19) 2 3
Cu1 I4 Cu1 I4 -37.705(11) 11_557 3
Cu1 I4 Cu1 I4 17.16(2) 10_557 3
Cu1 I4 Cu1 I5 22.94(2) 2 .
Cu1 I4 Cu1 I5 85.25(2) 11_557 .
Cu1 I4 Cu1 I5 140.121(13) 10_557 .
Cu1 I4 Cu1 Cu1 -38.684(9) 2 3
Cu1 I4 Cu1 Cu1 23.63(2) 11_557 3
Cu1 I4 Cu1 Cu1 78.496(16) 10_557 3
Cu1 I4 Cu1 Cu1 62.31(2) 11_557 2
Cu1 I4 Cu1 Cu1 117.181(16) 10_557 2
Cu1 I4 Cu1 Cu1 -117.181(16) 2 10_557
Cu1 I4 Cu1 Cu1 -54.869(17) 11_557 10_557
N1 C1 C2 C3 0.6(6) . .
C1 C2 C3 C4 -1.8(6) . .
C2 C3 C4 C12 0.9(6) . .
C2 C3 C4 C5 -179.4(4) . .
C12 C4 C5 C6 -2.6(6) . .
C3 C4 C5 C6 177.8(4) . .
C4 C5 C6 C7 0.6(6) . .
C5 C6 C7 C8 -179.2(4) . .
C5 C6 C7 C11 3.0(6) . .
C11 C7 C8 C9 0.7(6) . .
C6 C7 C8 C9 -177.2(4) . .
C7 C8 C9 C10 0.7(7) . .
C8 C9 C10 N2 -0.9(7) . .
C8 C7 C11 N2 -2.0(6) . .
C6 C7 C11 N2 175.9(4) . .
C8 C7 C11 C12 177.5(4) . .
C6 C7 C11 C12 -4.6(5) . .
C3 C4 C12 N1 1.3(6) . .
C5 C4 C12 N1 -178.4(3) . .
C3 C4 C12 C11 -179.3(3) . .
C5 C4 C12 C11 1.0(5) . .
N2 C11 C12 N1 1.6(5) . .
C7 C11 C12 N1 -178.0(3) . .
N2 C11 C12 C4 -177.9(3) . .
C7 C11 C12 C4 2.6(5) . .
C2 C1 N1 C12 1.5(5) . .
C2 C1 N1 Co1 -165.8(3) . .
C4 C12 N1 C1 -2.5(5) . .
C11 C12 N1 C1 178.1(3) . .
C4 C12 N1 Co1 166.9(3) . .
C11 C12 N1 Co1 -12.5(4) . .
N2 Co1 N1 C1 -82.1(3) 2_655 .
N2 Co1 N1 C1 -178.5(3) . .
N2 Co1 N1 C1 116.1(7) 3_665 .
N1 Co1 N1 C1 88.5(3) 3_665 .
N1 Co1 N1 C1 -3.6(3) 2_655 .
N2 Co1 N1 C12 110.0(3) 2_655 .
N2 Co1 N1 C12 13.5(2) . .
N2 Co1 N1 C12 -51.9(8) 3_665 .
N1 Co1 N1 C12 -79.4(3) 3_665 .
N1 Co1 N1 C12 -171.6(2) 2_655 .
C9 C10 N2 C11 -0.3(6) . .
C9 C10 N2 Co1 170.0(3) . .
C7 C11 N2 C10 1.8(5) . .
C12 C11 N2 C10 -177.7(3) . .
C7 C11 N2 Co1 -170.0(3) . .
C12 C11 N2 Co1 10.5(4) . .
N2 Co1 N2 C10 84.4(3) 2_655 .
N2 Co1 N2 C10 -13.5(4) 3_665 .
N1 Co1 N2 C10 -92.2(3) 3_665 .
N1 Co1 N2 C10 148.2(6) 2_655 .
N1 Co1 N2 C10 176.4(4) . .
N2 Co1 N2 C11 -104.8(3) 2_655 .
N2 Co1 N2 C11 157.3(3) 3_665 .
N1 Co1 N2 C11 78.6(3) 3_665 .
N1 Co1 N2 C11 -41.0(8) 2_655 .
N1 Co1 N2 C11 -12.8(2) . .
