
#=======================================================================
data_global
#=======================================================================
_vrf_GEOM003_I
;
PROBLEM: _geom_bond_distance is missing
            Distance between atom sites 1 and 2.
RESPONSE: This problem is related to the fact that the structure is 
incommensurately modulated, and as a result, the bond lengths
 also vary depending on the internal variable t. For this reason,
 three values are provided for the bond lengths: the minimal,
 the average, and the maximal. The standard CheckCif
 procedure cannot correctly account for this.
;
_vrf_PLAT124_I
;
PROBLEM: _geom_angle is missing Angle between atom sites 1, 2 and 3.
RESPONSE: This problem is related to the fact
 that the CheckCif procedure cannot
correctly account for superspace
 symmetry operations.
;
_vrf_SYMM004_I
;
PROBLEM: T_symmetry_equiv_pos_as_xyz loop is missing. The symmetry equivalent positions in xyz. The following tests will not be performed. CELLZ_01,CHEMW_03,REFLT_03,SYMMG_01,SYMMG_02   
RESPONSE: This problem is related to the fact
 that the CheckCif procedure cannot
correctly account for
 superspace symmetry operations.
;
_vrf_GEOM008_I
;
PROBLEM: Uninterpretable or No _symmetry_equiv_pos_as_xyz
RESPONSE: This problem is related to the fact that the structure
 is incommensurately modulated, and as a result, the angles
 between atoms also vary depending on the internal variable t.
 For this reason, three values are provided for the bond
 lengths: the minimal, the average, and the maximal.
 The standard CheckCif procedure cannot correctly account for this.
;


# end Validation Reply Form

_audit_creation_method                             'Jana2020 1.3.62'


# 1. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic                      ?
_journal_date_to_coeditor                          ?
_journal_date_from_coeditor                        ?
_journal_date_accepted                             ?
_journal_date_printers_first                       ?
_journal_date_printers_final                       ?
_journal_date_proofs_out                           ?
_journal_date_proofs_in                            ?
_journal_coeditor_name                             ?
_journal_coeditor_code                             ?
_journal_coeditor_notes
; ?
;
_journal_techeditor_code                           ?
_journal_paper_category                            ?
_journal_techeditor_notes
; ?
;
_journal_coden_ASTM                                ?
_journal_name_full                                 'Chemical Science'
_journal_year                                      ?
_journal_volume                                    ?
_journal_issue                                     ?
_journal_page_first                                ?
_journal_page_last                                 ?
_journal_suppl_publ_number                         ?
_journal_suppl_publ_pages                          ?

#=======================================================================


# 2. SUBMISSION DETAILS

_publ_contact_author_name        'Sergey Volkov'
_publ_contact_author_address     'Laboratory of Arctic Mineralogy and Material Sciences, Kola Science Centre, Russian Academy of Sciences, 14 Fersman str., Apatity 184209, Russia'
_publ_contact_author_email       's.n.volkov@inbox.ru'
_publ_contact_author_fax         '8123282241'
_publ_contact_author_phone       '+79119701836'

_publ_requested_journal                  'Chemical Science'
_publ_requested_category                 ?

_publ_contact_letter
; ?
;


#=======================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title
; ?
;
_publ_section_title_footnote
; ?
;
loop_
 _publ_author_name
 _publ_author_footnote
 _publ_author_address
; ?      # name
;
; ?      # footnote
;
; ?      # address
;

#=======================================================================

# 4. TEXT

_publ_section_synopsis
; ?
;
_publ_section_abstract
; ?
;
_publ_section_comment
; ?
;
_publ_section_introduction
; ?
;
_publ_section_experimental
; ?
;
_publ_section_exptl_prep
; ?
;
_publ_section_exptl_refinement
; ?
;
_publ_section_exptl_solution
; ?
;
_publ_section_discussion
; ?
;
_publ_section_acknowledgements
; ?
;
_publ_section_references
;
;
_publ_section_figure_captions
; ?
;
_publ_section_table_legends
; ?
;

#=======================================================================
data_I
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic
; ?
;
_chemical_name_common                              ?
_chemical_formula_moiety                           ?
_chemical_formula_structural                       ?
_chemical_formula_analytical                       ?
_chemical_formula_iupac                            ?
_chemical_formula_sum                              'C32 H72 O52 Pb4 Re8'
_chemical_formula_weight                           3607.3
_chemical_melting_point                            ?
_chemical_compound_source                          ?
_chemical.absolute_configuration                   .

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting                             monoclinic
_space_group.ssg_name                              'P21/c(\a0\g)0s'
_symmetry_space_group_name_H-M                     'P 1 21/c 1'
_symmetry_space_group_name_Hall                    '-P 2ycb'

loop_
 _space_group_symop.ssg_id
 _space_group_symop.ssg_operation_algebraic
 1   x1,x2,x3,x4
 2   -x1,x2+1/2,-x3+1/2,-x4+1/2
 3   -x1,-x2,-x3,-x4
 4   x1,-x2+1/2,x3+1/2,x4+1/2

_cell_length_a                                     7.9191(3)
_cell_length_b                                     27.7708(6)
_cell_length_c                                     7.8371(2)
_cell_angle_alpha                                  90
_cell_angle_beta                                   100.152(3)
_cell_angle_gamma                                  90
_cell_volume                                       1696.55(9)
_cell_formula_units_Z                              1

loop_
 _twin_individual_id
 _twin_individual_mass_fraction_refined
 _twin_individual_twin_matrix_11
 _twin_individual_twin_matrix_12
 _twin_individual_twin_matrix_13
 _twin_individual_twin_matrix_21
 _twin_individual_twin_matrix_22
 _twin_individual_twin_matrix_23
 _twin_individual_twin_matrix_31
 _twin_individual_twin_matrix_32
 _twin_individual_twin_matrix_33
 ? ? ? ? ? ? ? ? ? ? ?


_cell.modulation_dimension                         1
loop_
 _cell_wave_vector_seq_id
 _cell_wave_vector_x
 _cell_wave_vector_y
 _cell_wave_vector_z
 1  0.447900  0.000000  0.096800

_cell_measurement_reflns_used                      21831
_cell_measurement_theta_min                        3.49
_cell_measurement_theta_max                        33.69
_cell_measurement_temperature                      101
_cell_special_details
; ?
;

_exptl_crystal_density_diffrn                      3.5307
_exptl_crystal_density_meas                        ?
_exptl_crystal_density_method                      ?
_exptl_crystal_F_000                               1608

_exptl_absorpt_coefficient_mu                      24.184
_exptl_crystal_description                         prizm
_exptl_crystal_size_max                            0.11
_exptl_crystal_size_mid                            0.089
_exptl_crystal_size_min                            0.043
_exptl_crystal_size_rad                            ?
_exptl_crystal_colour                              colorless
_exptl_crystal_mosaicity                           ?
_exptl_crystal.mosaic_method                       ?
_exptl_absorpt_correction_type                     'analytical'
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.44.85 (Rigaku Oxford Diffraction, 2024)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min                    0.149
_exptl_absorpt_correction_T_max                    0.457
loop_
 _exptl_crystal_face_index_h
 _exptl_crystal_face_index_k
 _exptl_crystal_face_index_l
 _exptl_crystal_face_perp_dist
 ? ? ? ?
_exptl_special_details                             ?

#=======================================================================

# 7. EXPERIMENTAL DATA


_diffrn_ambient_temperature                        101
_diffrn_source                                     'micro-focus sealed X-ray tube'
_diffrn_source_power                               ?
_diffrn_source_voltage                             ?
_diffrn_source_current                             ?
_diffrn_radiation_type                             'Mo K\a'
_diffrn_radiation_source                           'X-ray tube'
_diffrn_radiation_wavelength                       0.71073
_diffrn_radiation_monochromator                    'mirror'
_diffrn_measurement_details                        ?
_diffrn_measurement_device                         ?
_diffrn_measurement_device_type                    'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_detector                                   'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean                   10.0000
_diffrn_measurement_method                         'ω scans'
_diffrn_source_ed_diffracting_area_selection       ?
_diffrn_measurement_specimen_support               ?

_diffrn_reflns_number                              136090
_diffrn_reflns_theta_min                           3.2
_diffrn_reflns_theta_max                           33.5
_diffrn_reflns_theta_full                          30.88
_diffrn_measured_fraction_theta_max                0.85
_diffrn_measured_fraction_theta_full               0.98
_diffrn_reflns_av_R_equivalents                    0.0728
_diffrn_reflns_av_unetI/netI                       0.0856
_diffrn_reflns_limit_h_min                         -12
_diffrn_reflns_limit_h_max                         12
_diffrn_reflns_limit_k_min                         -41
_diffrn_reflns_limit_k_max                         37
_diffrn_reflns_limit_l_min                         -11
_diffrn_reflns_limit_l_max                         11
_diffrn_reflns.limit_index_m_1_min                 -3
_diffrn_reflns.limit_index_m_1_max                 3
_diffrn_reflns_reduction_process                   ?

_diffrn_standards_number                           ?
_diffrn_standards_interval_count                   ?
_diffrn_standards_interval_time                    ?
_diffrn_standards_decay_%                          ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
  ? ? ?

_diffrn_radiation_probe                            X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details
; ?
;

_reflns_number_total                               38331
_reflns_number_gt                                  16934
_reflns_threshold_expression                       'I>3σ(I)'

_refine_ls_structure_factor_coef                   F
_refine_ls_R_factor_gt                             0.0594
_refine_ls_wR_factor_gt                            0.0646
_refine_ls_R_factor_all                            0.1453
_refine_ls_wR_factor_ref                           0.0822
_refine_ls_goodness_of_fit_ref                     1.4946
_refine_ls_goodness_of_fit_gt                      1.7720
_refine_ls_restrained_S_gt                         ?
_refine_ls_restrained_S_all                        ?
_refine_ls_number_reflns                           38331
_refine_ls_number_parameters                       561
_refine_ls_number_restraints                       2
_refine_ls_number_constraints                      446
_refine_ls_weighting_scheme                        sigma
_refine_ls_weighting_details                       'w=1/(σ²(F)+0.01F²)'
_refine_ls_hydrogen_treatment                      'constr'
_refine_ls_shift/su_max                            0.0450
_refine_ls_shift/su_mean                           0.0024
_refine_diff_density_max                           14.58
_refine_diff_density_min                           -6.68
_refine_ls_extinction_method                       'none'
_refine_ls_extinction_coef                         ?
_refine_ls_extinction_expression                   ?
_refine_ls_abs_structure_details                   ?
_refine_ls_abs_structure_Flack                     ?
_refine_ls_abs_structure_Rogers                    ?

loop_
 _atom_type_symbol
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 C    0.0033  0.0016
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 H    0.0000  0.0000
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 O    0.0106  0.0060
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Pb  -3.3944 10.1111
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
 Re  -1.0185  7.2310
 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection
 'CrysAlisPro system (CCD 42.102a 64-bit (release 15-09-2023))'
_computing_cell_refinement
 'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_data_reduction
 'CrysAlisPro 1.171.44.85 (Rigaku OD, 2024)'
_computing_structure_solution                      ?
_computing_structure_refinement                    ?
_computing_molecular_graphics                      ?
_computing_publication_material                    ?

loop_
 _restr_distance_atom_site_label_1
 _restr_distance_site_symmetry_1
 _restr_distance_atom_site_label_2
 _restr_distance_site_symmetry_2
 _restr_distance_target
 _restr_distance_target_weight_param
O7 . H1o7 . 0.987 0.001
O7 . H2o7 . 0.943 0.001

loop_
 _restr_angle_atom_site_label_1
 _restr_angle_site_symmetry_1
 _restr_angle_atom_site_label_2
 _restr_angle_site_symmetry_2
 _restr_angle_atom_site_label_3
 _restr_angle_site_symmetry_3
 _restr_angle_target
 _restr_angle_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_torsion_atom_site_label_1
 _restr_torsion_site_symmetry_1
 _restr_torsion_atom_site_label_2
 _restr_torsion_site_symmetry_2
 _restr_torsion_atom_site_label_3
 _restr_torsion_site_symmetry_3
 _restr_torsion_atom_site_label_4
 _restr_torsion_site_symmetry_4
 _restr_torsion_angle_target
 _restr_torsion_weight_param
 ? ? ? ? ? ? ? ? ? ?

loop_
 _restr_equal_distance_atom_site_label_1
 _restr_equal_distance_site_symmetry_1
 _restr_equal_distance_atom_site_label_2
 _restr_equal_distance_site_symmetry_2
 _restr_equal_distance_class_class_id
 _restr_equal_distance_class_target_weight_param
 ? ? ? ? ? ?

loop_
 _restr_equal_angle_atom_site_label_1
 _restr_equal_angle_site_symmetry_1
 _restr_equal_angle_atom_site_label_2
 _restr_equal_angle_site_symmetry_2
 _restr_equal_angle_atom_site_label_3
 _restr_equal_angle_site_symmetry_3
 _restr_equal_angle_class_class_id
 _restr_equal_angle_class_target_weight_param
 ? ? ? ? ? ? ? ?

loop_
 _restr_equal_torsion_atom_site_label_1
 _restr_equal_torsion_site_symmetry_1
 _restr_equal_torsion_atom_site_label_2
 _restr_equal_torsion_site_symmetry_2
 _restr_equal_torsion_atom_site_label_3
 _restr_equal_torsion_site_symmetry_3
 _restr_equal_torsion_atom_site_label_4
 _restr_equal_torsion_site_symmetry_4
 _restr_equal_torsion_class_class_id
 _restr_equal_torsion_class_target_weight_param
 ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_adp_type
 _atom_site_U_iso_or_equiv
 _atom_site_site_symmetry_multiplicity
 _atom_site_occupancy
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
  Pb1 Pb 0.78347(2) 0.145725(6) 0.13108(2) Uani 0.01092(6) 4 1 d . . .
  Re1 Re 0.60545(3) 0.208978(6) -0.31709(3) Uani 0.01276(6) 4 1 d . . .
  Re2 Re 0.52001(3) 0.048514(7) -0.24503(3) Uani 0.01319(6) 4 1 d . . .
  O1 O 1.0676(4) 0.19914(11) 0.1974(5) Uani 0.0117(10) 4 1 d . . .
  O2 O 0.9170(4) 0.06745(12) 0.2861(5) Uani 0.0131(10) 4 1 d . . .
  O3 O 1.0530(4) 0.11101(11) 0.0198(5) Uani 0.0128(10) 4 1 d . . .
  O4 O 0.9302(4) 0.15482(11) 0.4613(4) Uani 0.0110(9) 4 1 d . . .
  O5 O 0.6621(5) 0.26651(12) -0.3537(5) Uani 0.0248(13) 4 1 d . . .
  O6 O 0.4306(5) 0.20961(13) -0.2212(6) Uani 0.0221(13) 4 1 d . . .
  O7 O 0.5441(5) 0.10171(7) 0.2536(2) Uani 0.0270(13) 4 1 d . . .
  O8 O 0.5581(5) 0.17901(14) -0.5065(5) Uani 0.0294(13) 4 1 d . . .
  O9 O 0.6407(5) 0.08029(14) -0.0815(5) Uani 0.0253(12) 4 1 d . . .
  O10 O 0.7714(5) 0.18033(13) -0.1845(5) Uani 0.0187(11) 4 1 d . . .
  O11 O 0.6005(5) 0.03907(14) -0.3975(5) Uani 0.0454 4 1 d . . .
  O12 O 0.4728(5) 0.00117(15) -0.1972(6) Uani 0.0573 4 1 d . . .
  O13 O 0.3684(6) 0.07500(15) -0.3050(6) Uani 0.072 4 1 d . . .
  C1 C 1.0156(7) 0.07118(17) 0.4570(7) Uani 0.0178(15) 4 1 d . . .
  C2 C 0.9968(6) 0.03965(16) 0.1680(6) Uani 0.0135(14) 4 1 d . . .
  C3 C 1.1745(6) 0.14799(16) -0.0015(7) Uani 0.0154(14) 4 1 d . . .
  C4 C 0.9301(6) 0.11057(16) 0.5501(6) Uani 0.0141(13) 4 1 d . . .
  C5 C 1.0862(6) 0.22019(16) 0.3681(6) Uani 0.0141(14) 4 1 d . . .
  C6 C 1.1323(6) 0.06868(16) 0.1032(7) Uani 0.0154(14) 4 1 d . . .
  C7 C 1.2238(6) 0.17743(17) 0.1626(7) Uani 0.0137(13) 4 1 d . . .
  C8 C 1.0852(6) 0.18243(16) 0.5053(7) Uani 0.0157(14) 4 1 d . . .
  H1c1 H 1.130704 0.080695 0.450059 Uiso 0.0214 4 1 d . . .
  H2c1 H 1.011582 0.041107 0.516621 Uiso 0.0214 4 1 d . . .
  H1c2 H 0.9116 0.029728 0.071664 Uiso 0.0162 4 1 d . . .
  H2c2 H 1.047789 0.011335 0.225736 Uiso 0.0162 4 1 d . . .
  H1c3 H 1.126128 0.168785 -0.095261 Uiso 0.0185 4 1 d . . .
  H2c3 H 1.275415 0.133536 -0.031625 Uiso 0.0185 4 1 d . . .
  H1c4 H 0.814114 0.101386 0.554722 Uiso 0.0169 4 1 d . . .
  H2c4 H 0.991473 0.114163 0.666465 Uiso 0.0169 4 1 d . . .
  H1c5 H 0.994571 0.242598 0.371455 Uiso 0.017 4 1 d . . .
  H2c5 H 1.191702 0.237986 0.392121 Uiso 0.017 4 1 d . . .
  H1c6 H 1.21894 0.07792 0.19925 Uiso 0.0185 4 1 d . . .
  H2c6 H 1.181149 0.049988 0.021067 Uiso 0.0185 4 1 d . . .
  H1c7 H 1.270541 0.156558 0.256802 Uiso 0.0164 4 1 d . . .
  H2c7 H 1.302897 0.20224 0.143644 Uiso 0.0164 4 1 d . . .
  H1c8 H 1.182545 0.161621 0.508597 Uiso 0.0189 4 1 d . . .
  H2c8 H 1.087682 0.197722 0.615598 Uiso 0.0189 4 1 d . . .
  H1o7 H 0.57996 0.078781 0.170581 Uiso 0.032448(8) 4 1 d . . .
  H2o7 H 0.518175 0.113085 0.359358 Uiso 0.032448(8) 4 1 d . . .


loop_
 _atom_site_anharmonic_ADP.atom_site_label
 _atom_site_anharmonic_ADP.tens_elem
 _atom_site_anharmonic_ADP.coeff
 ? ? ?


loop_
 _atom_site_Fourier_wave_vector.seq_id
 _atom_site_Fourier_wave_vector.q1_coeff
    1    1
    2    2
    3    3


loop_
_jana_atom_site_occ_Fourier_absolute_site_label
_jana_atom_site_occ_Fourier_absolute
 ? ?

loop_
_atom_site_occ_Fourier.atom_site_label
_atom_site_occ_Fourier.wave_vector_seq_id
_atom_site_occ_Fourier_param.cos
_atom_site_occ_Fourier_param.sin
 ? ? ? ?

loop_
_jana_atom_site_occ_Legendre_atom_site_label
_jana_atom_site_occ_Legendre_param_order
_jana_atom_site_occ_Legendre_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_XHarm_atom_site_label
_jana_atom_site_occ_XHarm_param_order
_jana_atom_site_occ_XHarm_param_coeff
 ? ? ?

loop_
_jana_atom_site_occ_crenel_ortho_atom_site_label
_jana_atom_site_occ_crenel_ortho_param_order
_jana_atom_site_occ_crenel_ortho_id
_jana_atom_site_occ_crenel_ortho_param_coeff
 ? ? ? ?

loop_
 _atom_site_occ_special_func.atom_site_label
 _atom_site_occ_special_func.crenel_c
 _atom_site_occ_special_func.crenel_w
 _atom_site_occ_special_func.crenel_eps
 O11  0.3073(3)  1 0
 O12  0.2694  1 0
 O13  0.2122(3)  1 0

loop_
 _atom_site_displace_Fourier.atom_site_label
 _atom_site_displace_Fourier.axis
 _atom_site_displace_Fourier.wave_vector_seq_id
 _atom_site_displace_Fourier_param.cos
 _atom_site_displace_Fourier_param.sin
 Pb1   x  1    -0.00612(3)      -0.00695(3)
 Pb1   y  1     0.006922(9)     -0.005252(8)
 Pb1   z  1    -0.00076(3)       0.01607(3)
 Pb1   x  2     0.00335(4)      -0.00486(4)
 Pb1   y  2     0.000363(11)     0.000589(11)
 Pb1   z  2     0.00062(4)      -0.00181(4)
 Pb1   x  3     0.00173(6)       0.00043(6)
 Pb1   y  3     0.000378(15)     0.000782(15)
 Pb1   z  3    -0.00084(6)      -0.00071(7)
 Re1   x  1     0.00428(3)      -0.00024(3)
 Re1   y  1     0.004291(9)     -0.006389(9)
 Re1   z  1    -0.00457(3)       0.00114(4)
 Re1   x  2    -0.00577(4)      -0.00390(4)
 Re1   y  2     0.000399(11)    -0.000301(12)
 Re1   z  2     0.00168(5)       0.00415(5)
 Re1   x  3    -0.00083(7)      -0.00025(6)
 Re1   y  3     0.000587(16)     0
 Re1   z  3     0.00076(7)       0
 Re2   x  1     0.00914(3)      -0.00599(3)
 Re2   y  1     0.003089(9)     -0.006746(9)
 Re2   z  1    -0.00585(3)       0.01261(4)
 Re2   x  2    -0.00343(4)      -0.00189(4)
 Re2   y  2    -0.000956(11)    -0.000677(12)
 Re2   z  2    -0.00016(5)      -0.00203(5)
 Re2   x  3     0.00173(7)       0.00127(7)
 Re2   y  3     0.000241(17)    -0.000741(16)
 Re2   z  3    -0.00367(7)      -0.00290(7)
 O1    x  1     0.0155(5)       -0.0117(5)
 O1    y  1     0.00302(13)      0.00282(13)
 O1    z  1    -0.0089(5)        0
 O1    x  2     0.0039(5)        0.0039(5)
 O1    y  2     0                0.00027(13)
 O1    z  2     0                0.0023(6)
 O2    x  1    -0.0139(5)        0.0072(5)
 O2    y  1     0.00621(14)      0
 O2    z  1    -0.0213(6)        0.0112(6)
 O2    x  2     0.0082(6)        0
 O2    y  2     0                0
 O2    z  2     0                0
 O3    x  1    -0.0083(5)       -0.0196(5)
 O3    y  1     0.00446(14)      0.00321(14)
 O3    z  1    -0.0193(6)       -0.0008(6)
 O3    x  2     0.0066(5)        0.0045(5)
 O3    y  2    -0.00028(16)      0.00064(16)
 O3    z  2     0                0
 O4    x  1     0.0088(5)        0.0078(5)
 O4    y  1     0.00437(14)      0
 O4    z  1    -0.0112(5)        0.0137(5)
 O4    x  2     0.0062(5)       -0.0026(5)
 O4    y  2    -0.00018(16)      0.00065(16)
 O4    z  2     0.0017(5)        0
 O5    x  1     0.0200(7)        0.0277(7)
 O5    y  1     0.00714(16)     -0.00925(17)
 O5    z  1     0.0402(7)       -0.0110(7)
 O5    x  2    -0.0186(7)       -0.0045(8)
 O5    y  2     0.00136(19)      0.00066(19)
 O5    z  2     0                0.0084(9)
 O5    x  3     0               -0.0031(10)
 O5    y  3     0                0
 O5    z  3     0                0.0061(11)
 O6    x  1    -0.0177(6)        0.0036(5)
 O6    y  1     0.00289(17)      0.00221(17)
 O6    z  1    -0.0377(7)        0.0100(7)
 O6    x  2    -0.0040(7)        0.0054(6)
 O6    y  2     0                0.0016(2)
 O6    z  2     0.0160(9)        0.0066(8)
 O6    x  3    -0.0036(10)       0
 O6    y  3     0                0.0010(3)
 O6    z  3     0.0054(12)       0
 O7    x  1     0.0092          -0.0104
 O7    y  1    -0.0065          -0.0068
 O7    z  1     0.0086           0.0169
 O8    x  1     0.0301(7)       -0.0141(6)
 O8    y  1     0.0105(2)       -0.0138(2)
 O8    z  1    -0.0229(7)        0.0165(7)
 O8    x  2    -0.0063(8)       -0.0095(8)
 O8    y  2     0                0
 O8    z  2     0.0057(9)        0
 O9    x  1    -0.0159(6)        0.0161(6)
 O9    y  1     0.00500(18)     -0.01320(18)
 O9    z  1     0.0105(7)        0.0198(7)
 O9    x  2    -0.0032(7)       -0.0058(7)
 O9    y  2     0.0013(2)        0.0007(2)
 O9    z  2     0               -0.0065(8)
 O9    x  3     0                0
 O9    y  3     0.0016(3)        0
 O9    z  3     0                0.0011(12)
 O10   x  1    -0.0068(5)       -0.0211(5)
 O10   y  1     0.00212(16)     -0.00821(16)
 O10   z  1    -0.0045(6)        0.0162(6)
 O10   x  2     0.0035(6)       -0.0037(6)
 O10   y  2     0.00200(19)      0.00147(19)
 O10   z  2     0               -0.0038(8)
 C1    x  1    -0.0130(8)        0.0099(8)
 C1    y  1     0.0027(2)        0.0017(2)
 C1    z  1    -0.0246(8)       -0.0031(8)
 C1    x  2     0.0073(7)        0.0036(7)
 C1    y  2     0                0
 C1    z  2     0                0
 C2    x  1    -0.0229(7)        0
 C2    y  1     0.0050(2)        0.0014(2)
 C2    z  1    -0.0273(8)        0
 C2    x  2     0.0078(7)        0.0034(7)
 C2    y  2     0                0
 C2    z  2     0                0
 C3    x  1     0.0075(7)       -0.0216(7)
 C3    y  1     0.0010(2)        0.0045(2)
 C3    z  1    -0.0123(8)       -0.0125(8)
 C3    x  2     0.0032(7)        0.0062(7)
 C3    y  2     0                0.0004(2)
 C3    z  2     0                0
 C4    x  1     0                0.0138(7)
 C4    y  1     0.00387(19)      0
 C4    z  1    -0.0153(8)        0.0095(8)
 C4    x  2     0.0082(8)        0
 C4    y  2    -0.00067(19)      0
 C4    z  2     0                0
 C5    x  1     0.0159(7)        0
 C5    y  1     0.0020(2)        0.0021(2)
 C5    z  1    -0.0093(8)        0
 C5    x  2     0                0.0037(6)
 C5    y  2     0                0
 C5    z  2     0                0
 C6    x  1    -0.0123(7)       -0.0128(7)
 C6    y  1     0.0014(2)        0.0039(2)
 C6    z  1    -0.0225(8)       -0.0134(8)
 C6    x  2     0.0032(6)        0.0077(6)
 C6    y  2    -0.0005(2)        0
 C6    z  2    -0.0027(8)        0
 C7    x  1     0.0142(7)       -0.0100(7)
 C7    y  1    -0.00081(19)      0.00352(19)
 C7    z  1    -0.0050(8)       -0.0139(8)
 C7    x  2     0                0.0066(7)
 C7    y  2    -0.0008(2)        0
 C7    z  2    -0.0018(9)        0
 C8    x  1     0.0083(7)        0.0121(7)
 C8    y  1     0.00150(19)      0.00136(19)
 C8    z  1    -0.0100(8)        0
 C8    x  2     0.0038(7)        0.0030(7)
 C8    y  2     0                0.00015(14)
 C8    z  2     0                0
 H1c1  x  1    -0.0128           0.0038
 H1c1  y  1    -0.0001           0.0026
 H1c1  z  1    -0.0205          -0.017
 H1c1  x  2     0.0031           0.0072
 H1c1  y  2     0.0002           0.0002
 H1c1  z  2    -0.0015           0.0004
 H1c1  x  3     0                0
 H1c1  y  3     0                0
 H1c1  z  3     0                0
 H2c1  x  1    -0.0196           0.015
 H2c1  y  1     0.0023           0.0014
 H2c1  z  1    -0.0285          -0.0051
 H2c1  x  2     0.0082           0.0041
 H2c1  y  2     0               -0.0001
 H2c1  z  2     0.0001          -0.0004
 H2c1  x  3     0                0
 H2c1  y  3     0                0
 H2c1  z  3     0               -0.0001
 H1c2  x  1    -0.0263           0.0042
 H1c2  y  1     0.0073          -0.0005
 H1c2  z  1    -0.0256           0.0109
 H1c2  x  2     0.0085          -0.0011
 H1c2  y  2    -0.0001           0.0003
 H1c2  z  2     0.0002          -0.0009
 H1c2  x  3     0                0
 H1c2  y  3     0                0
 H1c2  z  3     0                0
 H2c2  x  1    -0.0306           0.0006
 H2c2  y  1     0.0033           0.0024
 H2c2  z  1    -0.0298          -0.0079
 H2c2  x  2     0.006            0.0058
 H2c2  y  2     0                0
 H2c2  z  2     0.0001           0.0002
 H2c2  x  3    -0.0001           0
 H2c2  y  3     0                0
 H2c2  z  3     0                0
 H1c3  x  1     0.0091          -0.0278
 H1c3  y  1     0.003            0.0044
 H1c3  z  1    -0.0132          -0.0072
 H1c3  x  2     0.0044           0.0042
 H1c3  y  2     0.0003           0.0003
 H1c3  z  2     0.0007          -0.0001
 H1c3  x  3     0                0
 H1c3  y  3     0                0
 H1c3  z  3     0                0
 H2c3  x  1     0.0115          -0.0222
 H2c3  y  1    -0.0018           0.004
 H2c3  z  1    -0.0059          -0.0207
 H2c3  x  2    -0.0007           0.0071
 H2c3  y  2    -0.0001           0.0006
 H2c3  z  2    -0.0008          -0.0007
 H2c3  x  3     0                0
 H2c3  y  3     0                0
 H2c3  z  3     0               -0.0001
 H1c4  x  1     0.0033           0.0149
 H1c4  y  1     0.0053          -0.0025
 H1c4  z  1    -0.0094           0.0167
 H1c4  x  2     0.0072          -0.0049
 H1c4  y  2    -0.0009           0.0004
 H1c4  z  2     0.0012           0.0004
 H1c4  x  3     0                0
 H1c4  y  3     0                0
 H1c4  z  3     0               -0.0001
 H2c4  x  1     0.0002           0.0186
 H2c4  y  1     0.0023           0
 H2c4  z  1    -0.0179           0.0039
 H2c4  x  2     0.007            0.0032
 H2c4  y  2    -0.0008          -0.0005
 H2c4  z  2     0.0002           0.0001
 H2c4  x  3     0                0.0001
 H2c4  y  3     0                0
 H2c4  z  3     0               -0.0001
 H1c5  x  1     0.0173          -0.0044
 H1c5  y  1     0.0031           0.0009
 H1c5  z  1    -0.0081           0.0098
 H1c5  x  2    -0.0005           0.0046
 H1c5  y  2    -0.0007           0.0005
 H1c5  z  2    -0.0006          -0.0005
 H1c5  x  3     0                0
 H1c5  y  3     0                0
 H1c5  z  3     0                0.0001
 H2c5  x  1     0.0171           0.0044
 H2c5  y  1     0.0003           0.003
 H2c5  z  1    -0.0046          -0.0073
 H2c5  x  2    -0.0039           0.0019
 H2c5  y  2     0.0008           0.0005
 H2c5  z  2    -0.0004           0.0005
 H2c5  x  3     0                0
 H2c5  y  3     0                0
 H2c5  z  3    -0.0001           0.0001
 H1c6  x  1    -0.007           -0.0126
 H1c6  y  1    -0.0018           0.0034
 H1c6  z  1    -0.0156          -0.0212
 H1c6  x  2    -0.0004           0.0093
 H1c6  y  2    -0.0006          -0.0005
 H1c6  z  2    -0.0033          -0.0023
 H1c6  x  3     0               -0.0001
 H1c6  y  3     0                0
 H1c6  z  3     0                0
 H2c6  x  1    -0.0169          -0.019
 H2c6  y  1     0.0002           0.005
 H2c6  z  1    -0.0232          -0.0214
 H2c6  x  2    -0.001            0.0074
 H2c6  y  2    -0.0005           0
 H2c6  z  2    -0.0046          -0.0011
 H2c6  x  3     0                0
 H2c6  y  3     0                0
 H2c6  z  3     0                0.0001
 H1c7  x  1     0.0087          -0.005
 H1c7  y  1    -0.0022           0.0025
 H1c7  z  1    -0.002           -0.0178
 H1c7  x  2    -0.0036           0.0061
 H1c7  y  2    -0.0009          -0.0004
 H1c7  z  2    -0.0017          -0.001
 H1c7  x  3     0                0
 H1c7  y  3     0                0
 H1c7  z  3     0                0
 H2c7  x  1     0.0223          -0.0056
 H2c7  y  1    -0.0028           0.0028
 H2c7  z  1     0.0025          -0.0159
 H2c7  x  2    -0.0018           0.0067
 H2c7  y  2    -0.001           -0.0005
 H2c7  z  2    -0.0014          -0.0001
 H2c7  x  3     0               -0.0001
 H2c7  y  3     0                0
 H2c7  z  3     0                0
 H1c8  x  1     0.0019           0.0116
 H1c8  y  1    -0.0002           0.0013
 H1c8  z  1    -0.007           -0.0119
 H1c8  x  2     0.0028           0.0052
 H1c8  y  2     0.0004           0.0004
 H1c8  z  2    -0.0016          -0.0004
 H1c8  x  3     0.0001           0
 H1c8  y  3     0                0
 H1c8  z  3     0.0001           0.0001
 H2c8  x  1     0.0059           0.0195
 H2c8  y  1     0.0014           0.0009
 H2c8  z  1    -0.0102           0.0013
 H2c8  x  2     0.0031           0.0041
 H2c8  y  2    -0.0001           0.0002
 H2c8  z  2     0.0002           0.0001
 H2c8  x  3    -0.0001           0
 H2c8  y  3     0                0
 H2c8  z  3     0                0
 H1o7  x  1     0.0092          -0.0104
 H1o7  y  1    -0.0065          -0.0068
 H1o7  z  1     0.0086           0.0169
 H2o7  x  1     0.0092          -0.0104
 H2o7  y  1    -0.0065          -0.0068
 H2o7  z  1     0.0086           0.0169

loop_
_atom_site_displace_ortho.atom_site_label
_atom_site_displace_ortho.axis
_atom_site_displace_ortho.order
_atom_site_displace_ortho.coeff
 ? ? ? ?

loop_
 _atom_site_displace_Legendre.atom_site_label
 _atom_site_displace_Legendre.axis
 _atom_site_displace_Legendre.order
 _atom_site_displace_Legendre.coeff
 O11   x  1    -0.1151(8)
 O11   y  1     0.0377(2)
 O11   z  1    -0.0859(8)
 O11   x  2    -0.0064
 O11   y  2     0.0166
 O11   z  2     0.0257
 O12   x  1     0.1841(8)
 O12   y  1    -0.0086(2)
 O12   z  1    -0.0320(8)
 O12   x  2     0.0523
 O12   y  2     0.0254
 O12   z  2    -0.0568
 O13   x  1    -0.0691(11)
 O13   y  1    -0.0291(3)
 O13   z  1     0.1179(12)
 O13   x  2     0.0417
 O13   y  2    -0.0107
 O13   z  2    -0.0348

loop_
_atom_site_displace_xharm.atom_site_label
_atom_site_displace_xharm.axis
_atom_site_displace_xharm.order
_atom_site_displace_xharm.coeff
 ? ? ? ?

loop_
_atom_site_displace_special_func.atom_site_label
_atom_site_displace_special_func.sawtooth_ax
_atom_site_displace_special_func.sawtooth_ay
_atom_site_displace_special_func.sawtooth_az
_atom_site_displace_special_func.sawtooth_c
_atom_site_displace_special_func.sawtooth_w
 ? ? ? ? ? ?

loop_
 _atom_site_U_Fourier.atom_site_label
 _atom_site_U_Fourier.tens_elem
 _atom_site_U_Fourier.wave_vector_seq_id
 _atom_site_U_Fourier_param.cos
 _atom_site_U_Fourier_param.sin
 Pb1   U11  1     0              0.00027(10)
 Pb1   U22  1    -0.00130(11)    0.00120(11)
 Pb1   U33  1     0.00046(11)    0.00100(12)
 Pb1   U12  1     0.00034(8)    -0.00136(8)
 Pb1   U13  1    -0.00066(8)    -0.00056(9)
 Pb1   U23  1     0.00155(9)     0.00065(9)
 Pb1   U11  2    -0.00034(12)   -0.00051(12)
 Pb1   U22  2     0.00038(13)    0.00001(13)
 Pb1   U33  2    -0.00055(16)    0
 Pb1   U12  2     0             -0.00090(10)
 Pb1   U13  2     0.00089(10)    0
 Pb1   U23  2    -0.00040(11)   -0.00085(11)
 Pb1   U11  3     0.0015(2)      0.0001(2)
 Pb1   U22  3    -0.00051(19)   -0.00213(19)
 Pb1   U33  3    -0.0014(2)     -0.0004(2)
 Pb1   U12  3     0.00162(14)    0.00123(14)
 Pb1   U13  3    -0.00145(17)    0.00025(17)
 Pb1   U23  3    -0.00022(15)    0.00102(15)
 Re1   U11  1    -0.00225(11)    0.00185(12)
 Re1   U22  1    -0.00028(12)    0.00219(12)
 Re1   U33  1     0.00187(13)    0.00050(13)
 Re1   U12  1     0.00087(8)    -0.00334(8)
 Re1   U13  1    -0.00114(9)    -0.00270(9)
 Re1   U23  1     0.00109(9)     0.00332(9)
 Re1   U11  2    -0.00013(14)   -0.00084(13)
 Re1   U22  2    -0.00069(13)   -0.00026(14)
 Re1   U33  2    -0.00287(17)   -0.00155(18)
 Re1   U12  2     0.00094(11)    0.00041(11)
 Re1   U13  2     0.00123(11)    0
 Re1   U23  2    -0.00149(11)   -0.00035(12)
 Re1   U11  3    -0.0033(2)      0.0006(2)
 Re1   U22  3    -0.0001(2)      0.0009(2)
 Re1   U33  3    -0.0007(2)      0.0019(3)
 Re1   U12  3     0.00123(15)   -0.00174(15)
 Re1   U13  3    -0.00078(19)    0
 Re1   U23  3    -0.00111(16)    0.00059(16)
 Re2   U11  1    -0.00047(12)   -0.00162(12)
 Re2   U22  1    -0.00053(12)   -0.00136(12)
 Re2   U33  1    -0.00064(13)    0.00034(13)
 Re2   U12  1    -0.00076(9)    -0.00049(9)
 Re2   U13  1     0.00013(9)     0.00197(10)
 Re2   U23  1     0.00233(9)    -0.00064(9)
 Re2   U11  2    -0.00039(14)    0.00067(14)
 Re2   U22  2    -0.00022(15)   -0.00033(14)
 Re2   U33  2    -0.00178(17)    0
 Re2   U12  2    -0.00046(11)    0.00051(11)
 Re2   U13  2     0.00242(12)   -0.00122(12)
 Re2   U23  2    -0.00123(12)    0.00046(12)
 Re2   U11  3     0.0009(2)      0
 Re2   U22  3    -0.0004(2)      0.00016(19)
 Re2   U33  3     0.0039(3)      0.0036(2)
 Re2   U12  3     0.00107(16)   -0.00046(16)
 Re2   U13  3    -0.00164(19)    0.00130(18)
 Re2   U23  3    -0.00079(16)   -0.00114(17)
 O2    U11  1     0              0
 O2    U22  1    -0.003(2)       0
 O2    U33  1     0.001(2)       0.000(2)
 O2    U12  1    -0.0006(16)    -0.0007(15)
 O2    U13  1     0.0009(17)     0
 O2    U23  1     0.0043(16)    -0.0011(16)
 O3    U11  1     0              0.003(2)
 O3    U22  1     0.0006(19)     0
 O3    U33  1     0             -0.003(2)
 O3    U12  1    -0.0014(15)     0
 O3    U13  1     0              0.0014(17)
 O3    U23  1     0.0004(16)    -0.0023(16)
 O8    U11  1    -0.004(3)      -0.006(3)
 O8    U22  1     0.002(3)       0.006(3)
 O8    U33  1    -0.002(3)       0.005(3)
 O8    U12  1     0.001(2)      -0.014(2)
 O8    U13  1     0.002(2)       0.008(2)
 O8    U23  1     0.006(3)      -0.001(3)
 C2    U11  1     0.001(3)       0
 C2    U22  1     0.000(3)       0.003(2)
 C2    U33  1    -0.008(4)       0
 C2    U12  1    -0.002(2)      -0.005(2)
 C2    U13  1    -0.004(3)       0
 C2    U23  1     0.002(2)       0
 C6    U11  1     0              0.004(3)
 C6    U22  1     0.005(3)      -0.001(3)
 C6    U33  1    -0.004(4)       0
 C6    U12  1     0.003(2)       0.000(2)
 C6    U13  1    -0.005(2)       0.003(3)
 C6    U23  1     0              0.000(2)
 C7    U11  1     0              0
 C7    U22  1     0              0.001(3)
 C7    U33  1     0              0
 C7    U12  1    -0.004(2)       0.000(2)
 C7    U13  1     0              0
 C7    U23  1     0.004(2)       0.003(2)
 C8    U11  1     0             -0.003(3)
 C8    U22  1     0.002(2)       0.000(2)
 C8    U33  1     0              0
 C8    U12  1     0             -0.007(2)
 C8    U13  1    -0.004(2)       0
 C8    U23  1     0              0

loop_
_atom_site_U_ortho.atom_site_label
_atom_site_U_ortho.tens_elem
_atom_site_U_ortho.order
_atom_site_U_ortho.coeff
 ? ? ? ?

loop_
 _atom_site_U_Legendre.atom_site_label
 _atom_site_U_Legendre.tens_elem
 _atom_site_U_Legendre.order
 _atom_site_U_Legendre.coeff
 O11   U11  1     0.011439
 O11   U22  1    -0.01052
 O11   U33  1    -0.012188
 O11   U12  1    -0.006198
 O11   U13  1    -0.013921
 O11   U23  1     0.014557
 O11   U11  2     0.004305
 O11   U22  2    -0.005013
 O11   U33  2    -0.010832
 O11   U12  2     0.009658
 O11   U13  2    -0.010958
 O11   U23  2     0.010711
 O12   U11  1    -0.013755
 O12   U22  1    -0.020009
 O12   U33  1     0.008899
 O12   U12  1     0.019398
 O12   U13  1     0.013425
 O12   U23  1    -0.010227
 O12   U11  2    -0.011167
 O12   U22  2     0.027133
 O12   U33  2    -0.019922
 O12   U12  2     0.001866
 O12   U13  2     0.007048
 O12   U23  2     0.006425
 O13   U11  1     0.002316
 O13   U22  1     0.030529
 O13   U33  1     0.003289
 O13   U12  1    -0.0132
 O13   U13  1     0.000496
 O13   U23  1    -0.00433
 O13   U11  2     0.001722
 O13   U22  2    -0.002105
 O13   U33  2    -0.047589
 O13   U12  2    -0.044675
 O13   U13  2     0.022946
 O13   U23  2     0.0299

loop_
_atom_site_U_xharm.atom_site_label
_atom_site_U_xharm.tens_elem
_atom_site_U_xharm.order
_atom_site_U_xharm.coeff
 ? ? ? ?

loop_
_atom_site_anharmonic_ADP_Fourier.atom_site_label
_atom_site_anharmonic_ADP_Fourier.tens_elem
_atom_site_anharmonic_ADP_Fourier.wave_vector_seq_id
_atom_site_anharmonic_ADP_Fourier_param.cos
_atom_site_anharmonic_ADP_Fourier_param.sin
 ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond.site_ssg_symmetry_1
 _geom_bond.site_ssg_symmetry_2
 _geom_bond.distance_av
 _geom_bond.distance_min
 _geom_bond.distance_max
 _geom_bond_publ_flag
  Pb1 Re1 . . 3.9606(14) 3.7622(15) 4.0911(15) ?
  Pb1 Re1 . 4_5555 4.3185(13) 4.2916(15) 4.3490(15) ?
  Pb1 Re2 . . 4.2653(16) 4.2170(16) 4.3107(16) ?
  Pb1 O1 . . 2.673(8) 2.646(8) 2.710(8) ?
  Pb1 O2 . . 2.624(5) 2.575(6) 2.653(6) ?
  Pb1 O3 . . 2.630(9) 2.559(9) 2.680(9) ?
  Pb1 O4 . . 2.659(7) 2.613(9) 2.703(9) ?
  Pb1 O5 . 4_5555 2.648(12) 2.580(13) 2.729(13) ?
  Pb1 O7 . . 2.589(4) 2.516(4) 2.669(4) ?
  Pb1 O9 . . 2.592(14) 2.527(16) 2.655(16) ?
  Pb1 O10 . . 2.641(9) 2.555(11) 2.680(11) ?
  Pb1 C1 . . 3.547(9) 3.510(9) 3.567(9) ?
  Pb1 C2 . . 3.388(8) 3.348(9) 3.422(9) ?
  Pb1 C3 . . 3.441(13) 3.405(13) 3.492(13) ?
  Pb1 C4 . . 3.431(8) 3.408(8) 3.462(8) ?
  Pb1 C5 . . 3.454(7) 3.424(8) 3.502(8) ?
  Pb1 C6 . . 3.536(12) 3.470(13) 3.581(13) ?
  Pb1 C7 . . 3.568(10) 3.537(12) 3.599(12) ?
  Pb1 C8 . . 3.594(8) 3.560(9) 3.641(9) ?
  Pb1 H1o7 . . 2.5240(12) 2.4082(12) 2.6704(12) ?
  Pb1 H2o7 . . 3.1323(14) 3.0547(14) 3.2329(14) ?
  Re1 O5 . . 1.729(11) 1.674(14) 1.771(14) ?
  Re1 O6 . . 1.714(16) 1.64(2) 1.78(2) ?
  Re1 O8 . . 1.713(9) 1.694(13) 1.732(13) ?
  Re1 O10 . . 1.737(9) 1.714(10) 1.763(10) ?
  Re2 O9 . . 1.729(13) 1.700(17) 1.751(17) ?
  Re2 O11 . . 1.715(6) 1.621(8) 1.841(8) ?
  Re2 O12 . . 1.719(6) 1.497(8) 1.951(8) ?
  Re2 O13 . . 1.645(7) 1.465(10) 1.856(10) ?
  O1 C5 . . 1.445(9) 1.414(11) 1.468(11) ?
  O1 C7 . . 1.448(13) 1.428(14) 1.479(14) ?
  O2 C1 . . 1.433(10) 1.413(11) 1.445(11) ?
  O2 C2 . . 1.436(10) 1.420(12) 1.457(12) ?
  O3 C3 . . 1.439(14) 1.414(15) 1.464(15) ?
  O3 C6 . . 1.438(13) 1.420(15) 1.463(15) ?
  O4 C4 . . 1.414(10) 1.388(14) 1.432(14) ?
  O4 C8 . . 1.439(13) 1.423(14) 1.449(14) ?
  O7 H1o7 . . 0.987(2) 0.982(2) 0.992(2) ?
  O7 H2o7 . . 0.943(2) 0.942(2) 0.944(2) ?
  C1 C4 . . 1.539(13) 1.514(14) 1.559(14) ?
  C1 H1c1 . . 0.962(13) 0.962(13) 0.962(13) ?
  C1 H2c1 . . 0.961(8) 0.961(8) 0.962(8) ?
  C2 C6 . . 1.503(15) 1.500(17) 1.506(17) ?
  C2 H1c2 . . 0.962(7) 0.961(9) 0.962(9) ?
  C2 H2c2 . . 0.962(7) 0.962(8) 0.962(8) ?
  C3 C7 . . 1.517(14) 1.478(16) 1.544(16) ?
  C3 H1c3 . . 0.961(9) 0.961(10) 0.962(10) ?
  C3 H2c3 . . 0.961(12) 0.961(13) 0.961(13) ?
  C4 H1c4 . . 0.961(8) 0.961(13) 0.961(13) ?
  C4 H2c4 . . 0.961(7) 0.961(8) 0.961(8) ?
  C5 C8 . . 1.505(10) 1.485(11) 1.520(11) ?
  C5 H1c5 . . 0.961(8) 0.961(9) 0.962(9) ?
  C5 H2c5 . . 0.961(7) 0.961(9) 0.961(9) ?
  C6 H1c6 . . 0.961(11) 0.961(12) 0.962(12) ?
  C6 H2c6 . . 0.962(12) 0.962(14) 0.962(14) ?
  C7 H1c7 . . 0.961(10) 0.961(13) 0.961(13) ?
  C7 H2c7 . . 0.961(10) 0.961(11) 0.961(11) ?
  C8 H1c8 . . 0.962(11) 0.962(12) 0.962(12) ?
  C8 H2c8 . . 0.961(7) 0.961(8) 0.961(8) ?

loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle.site_ssg_symmetry_1
 _geom_angle.site_ssg_symmetry_2
 _geom_angle.site_ssg_symmetry_3
 _geom_angle_av
 _geom_angle_min
 _geom_angle_max
 _geom_angle_publ_flag
  Re1 Pb1 Re1 . . 4_5555 66.24(2) 64.53(2) 67.65(2) ?
  Re1 Pb1 Re2 . . . 67.17(3) 66.36(3) 68.86(3) ?
  Re1 Pb1 O1 . . . 94.73(14) 89.23(14) 100.54(15) ?
  Re1 Pb1 O2 . . . 145.99(12) 142.82(13) 148.46(12) ?
  Re1 Pb1 O3 . . . 92.93(14) 88.81(15) 98.47(14) ?
  Re1 Pb1 O4 . . . 147.88(12) 144.88(12) 150.86(12) ?
  Re1 Pb1 O5 . . 4_5555 63.7(5) 56.9(5) 72.6(5) ?
  Re1 Pb1 O7 . . . 111.62(6) 106.47(6) 117.70(6) ?
  Re1 Pb1 O9 . . . 72.2(4) 67.7(4) 75.8(4) ?
  Re1 Pb1 O10 . . . 19.8(2) 15.8(2) 24.1(2) ?
  Re1 Pb1 C1 . . . 163.00(17) 159.32(17) 167.61(16) ?
  Re1 Pb1 C2 . . . 123.76(9) 120.12(9) 127.06(9) ?
  Re1 Pb1 C3 . . . 85.56(16) 80.26(16) 92.21(16) ?
  Re1 Pb1 C4 . . . 169.20(10) 166.86(11) 172.85(9) ?
  Re1 Pb1 C5 . . . 108.46(10) 104.28(10) 112.89(11) ?
  Re1 Pb1 C6 . . . 111.94(14) 108.50(14) 117.09(14) ?
  Re1 Pb1 C7 . . . 98.22(13) 92.54(13) 104.95(13) ?
  Re1 Pb1 C8 . . . 132.82(15) 128.53(15) 137.14(16) ?
  Re1 Pb1 H1o7 . . . 107.35(3) 102.89(3) 112.62(3) ?
  Re1 Pb1 H2o7 . . . 117.76(3) 112.66(3) 123.68(3) ?
  Re1 Pb1 Re2 4_5555 . . 121.83(3) 119.38(3) 123.58(3) ?
  Re1 Pb1 O1 4_5555 . . 74.88(18) 69.68(18) 78.78(18) ?
  Re1 Pb1 O2 4_5555 . . 147.37(12) 144.52(12) 149.69(13) ?
  Re1 Pb1 O3 4_5555 . . 132.1(2) 127.4(2) 137.04(19) ?
  Re1 Pb1 O4 4_5555 . . 85.00(13) 81.94(13) 87.62(13) ?
  Re1 Pb1 O5 4_5555 . 4_5555 7.1(4) 3.8(4) 11.5(4) ?
  Re1 Pb1 O7 4_5555 . . 97.71(6) 90.02(6) 105.20(7) ?
  Re1 Pb1 O9 4_5555 . . 127.2(3) 123.6(3) 131.1(3) ?
  Re1 Pb1 O10 4_5555 . . 77.8(2) 74.2(2) 80.5(2) ?
  Re1 Pb1 C1 4_5555 . . 127.87(14) 125.31(14) 130.82(14) ?
  Re1 Pb1 C2 4_5555 . . 166.14(10) 163.49(11) 169.94(10) ?
  Re1 Pb1 C3 4_5555 . . 109.7(2) 104.3(2) 114.4(2) ?
  Re1 Pb1 C4 4_5555 . . 103.68(10) 100.55(10) 106.12(10) ?
  Re1 Pb1 C5 4_5555 . . 66.18(12) 62.58(12) 69.29(12) ?
  Re1 Pb1 C6 4_5555 . . 147.44(15) 142.83(15) 151.41(15) ?
  Re1 Pb1 C7 4_5555 . . 95.34(12) 90.67(13) 99.24(12) ?
  Re1 Pb1 C8 4_5555 . . 80.69(17) 78.36(17) 83.94(17) ?
  Re1 Pb1 H1o7 4_5555 . . 116.74(4) 109.22(4) 124.02(4) ?
  Re1 Pb1 H2o7 4_5555 . . 87.37(3) 80.78(3) 93.57(3) ?
  Re2 Pb1 O1 . . . 141.12(16) 136.51(16) 145.87(16) ?
  Re2 Pb1 O2 . . . 84.44(10) 80.05(10) 89.12(10) ?
  Re2 Pb1 O3 . . . 82.23(16) 77.66(17) 87.31(16) ?
  Re2 Pb1 O4 . . . 144.00(13) 138.73(13) 148.74(12) ?
  Re2 Pb1 O5 . . 4_5555 118.5(4) 111.2(4) 127.1(4) ?
  Re2 Pb1 O7 . . . 69.86(4) 67.91(5) 72.50(5) ?
  Re2 Pb1 O9 . . . 6.7(3) 0.4(3) 11.7(3) ?
  Re2 Pb1 O10 . . . 69.5(2) 64.3(2) 76.7(2) ?
  Re2 Pb1 C1 . . . 104.84(13) 100.52(14) 109.63(13) ?
  Re2 Pb1 C2 . . . 71.58(10) 67.61(10) 76.77(10) ?
  Re2 Pb1 C3 . . . 99.16(17) 94.31(17) 103.63(17) ?
  Re2 Pb1 C4 . . . 121.53(9) 116.54(9) 126.40(9) ?
  Re2 Pb1 C5 . . . 163.65(12) 158.82(11) 168.12(12) ?
  Re2 Pb1 C6 . . . 82.31(14) 77.91(14) 87.47(14) ?
  Re2 Pb1 C7 . . . 123.84(13) 119.47(13) 128.59(14) ?
  Re2 Pb1 C8 . . . 156.53(16) 153.13(16) 161.44(16) ?
  Re2 Pb1 H1o7 . . . 51.12(2) 48.12(2) 54.22(2) ?
  Re2 Pb1 H2o7 . . . 85.15(3) 83.09(3) 88.09(3) ?
  O1 Pb1 O2 . . . 96.48(18) 95.86(16) 97.25(17) ?
  O1 Pb1 O3 . . . 64.0(2) 63.3(2) 64.9(2) ?
  O1 Pb1 O4 . . . 63.1(2) 62.5(2) 63.73(19) ?
  O1 Pb1 O5 . . 4_5555 77.1(4) 73.0(5) 83.8(4) ?
  O1 Pb1 O7 . . . 146.73(15) 143.86(11) 148.92(14) ?
  O1 Pb1 O9 . . . 140.7(4) 139.5(4) 142.2(4) ?
  O1 Pb1 O10 . . . 82.5(3) 80.9(2) 84.1(3) ?
  O1 Pb1 C1 . . . 82.6(2) 82.1(2) 83.1(2) ?
  O1 Pb1 C2 . . . 94.34(19) 93.88(19) 95.3(2) ?
  O1 Pb1 C3 . . . 43.5(2) 42.8(2) 44.2(2) ?
  O1 Pb1 C4 . . . 80.76(17) 80.35(14) 81.15(14) ?
  O1 Pb1 C5 . . . 23.06(18) 22.63(15) 23.8(2) ?
  O1 Pb1 C6 . . . 72.9(2) 72.5(2) 73.8(2) ?
  O1 Pb1 C7 . . . 21.2(2) 20.75(18) 22.0(2) ?
  O1 Pb1 C8 . . . 42.8(2) 42.52(18) 43.2(2) ?
  O1 Pb1 H1o7 . . . 156.92(14) 152.14(14) 161.46(12) ?
  O1 Pb1 H2o7 . . . 132.53(15) 129.34(11) 134.86(17) ?
  O2 Pb1 O3 . . . 64.2(2) 63.5(2) 64.9(2) ?
  O2 Pb1 O4 . . . 63.61(17) 62.82(16) 64.70(17) ?
  O2 Pb1 O5 . . 4_5555 150.1(5) 138.9(5) 159.2(5) ?
  O2 Pb1 O7 . . . 72.41(17) 66.40(14) 78.76(18) ?
  O2 Pb1 O9 . . . 79.1(3) 77.6(3) 80.3(3) ?
  O2 Pb1 O10 . . . 133.0(3) 128.9(3) 137.7(3) ?
  O2 Pb1 C1 . . . 20.72(17) 20.24(16) 21.02(17) ?
  O2 Pb1 C2 . . . 23.53(17) 23.16(17) 24.10(16) ?
  O2 Pb1 C3 . . . 81.0(2) 80.1(2) 82.1(2) ?
  O2 Pb1 C4 . . . 43.81(15) 43.35(15) 44.36(15) ?
  O2 Pb1 C5 . . . 93.53(16) 92.49(17) 94.28(16) ?
  O2 Pb1 C6 . . . 43.1(2) 42.72(19) 43.8(2) ?
  O2 Pb1 C7 . . . 82.08(19) 81.33(19) 82.7(2) ?
  O2 Pb1 C8 . . . 72.6(2) 71.4(2) 73.20(19) ?
  O2 Pb1 H1o7 . . . 63.05(15) 56.79(11) 70.31(17) ?
  O2 Pb1 H2o7 . . . 75.58(16) 71.03(13) 80.34(17) ?
  O3 Pb1 O4 . . . 96.7(2) 95.6(2) 97.7(2) ?
  O3 Pb1 O5 . . 4_5555 132.3(5) 126.6(5) 138.1(5) ?
  O3 Pb1 O7 . . . 130.1(2) 122.4(2) 137.7(2) ?
  O3 Pb1 O9 . . . 79.5(3) 78.2(3) 80.4(4) ?
  O3 Pb1 O10 . . . 73.8(3) 70.3(3) 77.1(3) ?
  O3 Pb1 C1 . . . 71.1(2) 70.4(2) 72.0(2) ?
  O3 Pb1 C2 . . . 44.4(2) 44.0(2) 45.0(2) ?
  O3 Pb1 C3 . . . 22.8(3) 22.2(3) 23.5(3) ?
  O3 Pb1 C4 . . . 93.16(19) 92.47(18) 93.95(18) ?
  O3 Pb1 C5 . . . 82.5(2) 81.6(2) 83.2(2) ?
  O3 Pb1 C6 . . . 21.1(2) 20.7(2) 21.6(2) ?
  O3 Pb1 C7 . . . 43.2(2) 42.7(2) 43.7(2) ?
  O3 Pb1 C8 . . . 85.0(2) 84.1(2) 85.5(2) ?
  O3 Pb1 H1o7 . . . 110.4(2) 102.8(2) 118.73(19) ?
  O3 Pb1 H2o7 . . . 138.66(18) 133.00(19) 143.99(18) ?
  O4 Pb1 O5 . . 4_5555 88.0(5) 77.3(5) 98.8(5) ?
  O4 Pb1 O7 . . . 84.48(19) 81.4(2) 86.73(18) ?
  O4 Pb1 O9 . . . 139.5(4) 138.0(4) 140.8(4) ?
  O4 Pb1 O10 . . . 144.5(3) 141.7(3) 146.2(3) ?
  O4 Pb1 C1 . . . 43.1(2) 42.5(2) 43.9(2) ?
  O4 Pb1 C2 . . . 82.70(18) 81.82(17) 83.51(18) ?
  O4 Pb1 C3 . . . 91.7(2) 90.3(2) 92.6(2) ?
  O4 Pb1 C4 . . . 22.62(17) 22.25(16) 23.11(18) ?
  O4 Pb1 C5 . . . 43.53(19) 42.90(18) 44.00(19) ?
  O4 Pb1 C6 . . . 84.5(2) 83.6(2) 85.4(2) ?
  O4 Pb1 C7 . . . 69.8(2) 68.7(2) 70.7(2) ?
  O4 Pb1 C8 . . . 20.4(2) 19.8(2) 20.9(3) ?
  O4 Pb1 H1o7 . . . 97.26(17) 94.95(17) 99.50(16) ?
  O4 Pb1 H2o7 . . . 72.01(19) 68.85(19) 74.11(18) ?
  O5 Pb1 O7 4_5555 . . 97.0(4) 85.0(3) 106.5(3) ?
  O5 Pb1 O9 4_5555 . . 123.9(4) 113.5(3) 129.9(4) ?
  O5 Pb1 O10 4_5555 . . 75.7(4) 71.2(4) 82.8(5) ?
  O5 Pb1 C1 4_5555 . . 130.8(3) 119.9(4) 141.5(2) ?
  O5 Pb1 C2 4_5555 . . 168.1(3) 160.2(4) 176.7(3) ?
  O5 Pb1 C3 4_5555 . . 110.3(4) 105.0(4) 115.8(4) ?
  O5 Pb1 C4 4_5555 . . 106.5(3) 94.9(4) 116.40(19) ?
  O5 Pb1 C5 4_5555 . . 69.2(3) 63.8(3) 78.7(2) ?
  O5 Pb1 C6 4_5555 . . 148.4(4) 144.1(4) 152.2(3) ?
  O5 Pb1 C7 4_5555 . . 97.2(4) 92.9(4) 102.5(3) ?
  O5 Pb1 C8 4_5555 . . 83.9(3) 75.6(4) 94.9(2) ?
  O5 Pb1 H1o7 4_5555 . . 115.3(3) 104.7(3) 125.1(3) ?
  O5 Pb1 H2o7 4_5555 . . 87.4(3) 75.3(3) 96.4(3) ?
  O7 Pb1 O9 . . . 69.1(4) 63.7(4) 73.5(4) ?
  O7 Pb1 O10 . . . 127.5(2) 123.3(2) 129.6(2) ?
  O7 Pb1 C1 . . . 77.1(2) 72.8(2) 81.6(2) ?
  O7 Pb1 C2 . . . 86.84(14) 79.69(14) 94.04(13) ?
  O7 Pb1 C3 . . . 151.9(2) 144.4(2) 158.9(2) ?
  O7 Pb1 C4 . . . 69.81(14) 67.39(14) 72.32(14) ?
  O7 Pb1 C5 . . . 124.49(11) 121.14(12) 127.27(11) ?
  O7 Pb1 C6 . . . 111.75(16) 104.47(16) 118.81(16) ?
  O7 Pb1 C7 . . . 149.58(14) 146.22(14) 153.51(14) ?
  O7 Pb1 C8 . . . 104.70(17) 101.72(18) 106.87(16) ?
  O7 Pb1 H1o7 . . . 22.17(4) 21.48(5) 22.96(4) ?
  O7 Pb1 H2o7 . . . 15.54(4) 14.72(4) 16.21(4) ?
  O9 Pb1 O10 . . . 73.4(4) 71.3(4) 77.8(4) ?
  O9 Pb1 C1 . . . 99.6(3) 98.2(4) 101.0(4) ?
  O9 Pb1 C2 . . . 66.4(3) 65.0(3) 68.0(4) ?
  O9 Pb1 C3 . . . 97.7(3) 96.6(4) 98.7(3) ?
  O9 Pb1 C4 . . . 116.9(3) 115.2(3) 118.3(3) ?
  O9 Pb1 C5 . . . 162.0(3) 160.4(3) 163.2(3) ?
  O9 Pb1 C6 . . . 78.1(3) 76.6(3) 79.2(3) ?
  O9 Pb1 C7 . . . 122.0(3) 120.6(3) 123.2(4) ?
  O9 Pb1 C8 . . . 151.4(3) 150.0(3) 153.2(4) ?
  O9 Pb1 H1o7 . . . 49.4(3) 45.8(4) 52.3(3) ?
  O9 Pb1 H2o7 . . . 84.5(3) 79.5(4) 88.3(3) ?
  O10 Pb1 C1 . . . 144.8(3) 140.9(3) 149.0(3) ?
  O10 Pb1 C2 . . . 109.5(2) 105.3(2) 114.4(2) ?
  O10 Pb1 C3 . . . 66.2(3) 63.6(3) 68.5(3) ?
  O10 Pb1 C4 . . . 161.9(3) 160.0(3) 164.4(3) ?
  O10 Pb1 C5 . . . 101.1(2) 98.2(2) 102.7(2) ?
  O10 Pb1 C6 . . . 93.6(3) 89.8(3) 97.8(3) ?
  O10 Pb1 C7 . . . 81.3(2) 79.8(2) 83.2(3) ?
  O10 Pb1 C8 . . . 124.7(3) 122.5(3) 126.3(3) ?
  O10 Pb1 H1o7 . . . 117.5(2) 114.3(2) 120.5(2) ?
  O10 Pb1 H2o7 . . . 136.2(2) 131.5(2) 139.0(2) ?
  C1 Pb1 C2 . . . 40.61(17) 40.19(16) 40.99(17) ?
  C1 Pb1 C3 . . . 81.2(3) 80.2(3) 81.9(3) ?
  C1 Pb1 C4 . . . 25.41(19) 24.93(19) 25.66(19) ?
  C1 Pb1 C5 . . . 74.82(18) 74.04(18) 75.34(19) ?
  C1 Pb1 C6 . . . 51.5(2) 50.9(2) 52.0(2) ?
  C1 Pb1 C7 . . . 73.5(2) 72.7(2) 74.2(2) ?
  C1 Pb1 C8 . . . 52.4(2) 51.6(2) 52.9(2) ?
  C1 Pb1 H1o7 . . . 75.06(18) 70.06(18) 80.60(18) ?
  C1 Pb1 H2o7 . . . 74.5(2) 71.6(2) 77.8(2) ?
  C2 Pb1 C3 . . . 65.1(3) 64.5(3) 66.1(3) ?
  C2 Pb1 C4 . . . 65.77(15) 65.29(17) 66.16(14) ?
  C2 Pb1 C5 . . . 100.71(18) 100.08(16) 101.4(2) ?
  C2 Pb1 C6 . . . 24.9(2) 24.8(2) 25.3(2) ?
  C2 Pb1 C7 . . . 75.0(2) 74.4(2) 75.40(19) ?
  C2 Pb1 C8 . . . 85.8(2) 85.03(19) 86.4(2) ?
  C2 Pb1 H1o7 . . . 70.73(16) 63.24(15) 79.13(17) ?
  C2 Pb1 H2o7 . . . 94.26(15) 88.93(13) 99.46(16) ?
  C3 Pb1 C4 . . . 97.1(2) 96.01(19) 97.65(19) ?
  C3 Pb1 C5 . . . 64.75(19) 64.2(2) 65.2(2) ?
  C3 Pb1 C6 . . . 40.2(2) 39.73(19) 40.8(2) ?
  C3 Pb1 C7 . . . 24.9(2) 24.42(19) 25.49(19) ?
  C3 Pb1 C8 . . . 74.7(2) 73.9(2) 75.2(2) ?
  C3 Pb1 H1o7 . . . 133.20(16) 125.51(15) 141.1(2) ?
  C3 Pb1 H2o7 . . . 155.43(15) 151.52(15) 159.55(15) ?
  C4 Pb1 C5 . . . 64.43(16) 63.74(15) 64.77(14) ?
  C4 Pb1 C6 . . . 75.5(2) 75.04(19) 75.81(19) ?
  C4 Pb1 C7 . . . 80.86(19) 80.07(17) 81.32(19) ?
  C4 Pb1 C8 . . . 39.9(2) 39.5(2) 40.3(2) ?
  C4 Pb1 H1o7 . . . 77.69(13) 75.50(10) 80.39(12) ?
  C4 Pb1 H2o7 . . . 61.11(14) 58.73(19) 63.38(12) ?
  C5 Pb1 C6 . . . 85.33(19) 84.32(18) 86.16(19) ?
  C5 Pb1 C7 . . . 40.15(18) 39.51(16) 40.83(19) ?
  C5 Pb1 C8 . . . 24.55(19) 24.24(18) 24.83(18) ?
  C5 Pb1 H1o7 . . . 140.43(12) 138.69(11) 142.26(12) ?
  C5 Pb1 H2o7 . . . 109.70(12) 106.49(10) 112.75(10) ?
  C6 Pb1 C7 . . . 52.2(2) 51.9(2) 52.4(2) ?
  C6 Pb1 C8 . . . 78.8(2) 77.6(2) 79.5(3) ?
  C6 Pb1 H1o7 . . . 95.07(18) 87.46(18) 103.36(15) ?
  C6 Pb1 H2o7 . . . 118.11(19) 112.8(2) 122.99(15) ?
  C7 Pb1 C8 . . . 51.0(2) 50.4(2) 51.4(2) ?
  C7 Pb1 H1o7 . . . 144.61(16) 137.62(19) 152.25(14) ?
  C7 Pb1 H2o7 . . . 141.07(18) 138.60(14) 143.3(2) ?
  C8 Pb1 H1o7 . . . 116.97(15) 114.98(17) 119.46(15) ?
  C8 Pb1 H2o7 . . . 91.74(17) 88.60(17) 93.76(17) ?
  H1o7 Pb1 H2o7 . . . 37.163(16) 35.794(15) 38.378(16) ?
  Pb1 Re1 Pb1 . . 4_5545 115.28(3) 113.52(3) 118.26(3) ?
  Pb1 Re1 O5 . . . 120.0(7) 110.6(7) 132.0(6) ?
  Pb1 Re1 O6 . . . 78.8(4) 69.0(4) 86.6(5) ?
  Pb1 Re1 O8 . . . 123.3(2) 112.7(2) 132.0(3) ?
  Pb1 Re1 O10 . . . 31.2(4) 23.6(4) 39.1(4) ?
  Pb1 Re1 O5 4_5545 . . 11.1(7) 5.7(6) 18.0(6) ?
  Pb1 Re1 O6 4_5545 . . 109.5(6) 99.6(6) 119.0(6) ?
  Pb1 Re1 O8 4_5545 . . 113.8(3) 100.7(3) 127.2(3) ?
  Pb1 Re1 O10 4_5545 . . 105.2(3) 94.3(3) 114.4(3) ?
  O5 Re1 O6 . . . 109.7(8) 106.6(8) 113.0(7) ?
  O5 Re1 O8 . . . 109.6(5) 106.5(7) 111.4(4) ?
  O5 Re1 O10 . . . 109.8(6) 108.7(5) 111.0(7) ?
  O6 Re1 O8 . . . 108.8(6) 106.9(6) 111.7(7) ?
  O6 Re1 O10 . . . 109.2(6) 107.2(6) 111.0(7) ?
  O8 Re1 O10 . . . 109.7(5) 108.2(5) 111.2(5) ?
  Pb1 Re2 O9 . . . 10.1(5) 0.6(5) 18.0(4) ?
  Pb1 Re2 O11 . . . 112.3(2) 100.6(2) 117.0(2) ?
  Pb1 Re2 O12 . . . 115.2(2) 100.7(2) 120.9(2) ?
  Pb1 Re2 O13 . . . 99.9(3) 93.4(3) 114.7(3) ?
  O9 Re2 O11 . . . 109.9(5) 101.7(5) 113.3(5) ?
  O9 Re2 O12 . . . 109.2(5) 101.6(5) 114.2(5) ?
  O9 Re2 O13 . . . 108.5(6) 105.4(5) 113.0(6) ?
  O11 Re2 O12 . . . 107.3(3) 102.8(3) 123.0(3) ?
  O11 Re2 O13 . . . 109.6(4) 104.4(4) 119.5(4) ?
  O12 Re2 O13 . . . 112.1(4) 105.0(4) 123.2(4) ?
  Pb1 O1 C5 . . . 110.5(5) 107.9(5) 112.0(5) ?
  Pb1 O1 C7 . . . 116.9(5) 115.4(5) 118.0(4) ?
  C5 O1 C7 . . . 113.1(6) 111.5(6) 115.7(6) ?
  Pb1 O2 C1 . . . 118.9(4) 117.8(4) 119.8(4) ?
  Pb1 O2 C2 . . . 109.6(4) 108.4(4) 111.0(4) ?
  C1 O2 C2 . . . 114.3(7) 113.1(6) 115.4(7) ?
  Pb1 O3 C3 . . . 112.1(7) 111.0(7) 113.5(7) ?
  Pb1 O3 C6 . . . 117.7(6) 115.3(6) 119.2(6) ?
  C3 O3 C6 . . . 112.9(8) 111.1(8) 114.6(8) ?
  Pb1 O4 C4 . . . 111.0(5) 109.9(4) 113.3(4) ?
  Pb1 O4 C8 . . . 119.6(5) 117.9(5) 121.3(5) ?
  C4 O4 C8 . . . 114.8(7) 113.0(7) 116.4(6) ?
  Pb1 O5 Re1 4_5545 . . 161.8(8) 150.5(5) 170.5(6) ?
  Pb1 O7 H1o7 . . . 75.22(19) 69.25(19) 81.77(19) ?
  Pb1 O7 H2o7 . . . 117.1(2) 112.93(18) 120.8(2) ?
  H1o7 O7 H2o7 . . . 158.1(2) 157.4(2) 158.8(2) ?
  Pb1 O9 Re2 . . . 163.2(8) 150.4(8) 179.0(7) ?
  Pb1 O10 Re1 . . . 128.9(5) 116.8(5) 140.6(5) ?
  Pb1 C1 O2 . . . 40.4(3) 39.7(3) 41.2(3) ?
  Pb1 C1 C4 . . . 73.1(4) 72.2(4) 73.9(4) ?
  Pb1 C1 H1c1 . . . 100.15 99.39 101.2 ?
  Pb1 C1 H2c1 . . . 143.35 142.73 143.83 ?
  O2 C1 C4 . . . 106.3(7) 105.8(8) 106.8(7) ?
  O2 C1 H1c1 . . . 109.53 109.52 109.54 ?
  O2 C1 H2c1 . . . 109.5 109.49 109.51 ?
  C4 C1 H1c1 . . . 109.51 109.5 109.52 ?
  C4 C1 H2c1 . . . 109.51 109.5 109.51 ?
  H1c1 C1 H2c1 . . . 112.29 111.87 112.8 ?
  Pb1 C2 O2 . . . 46.9(3) 45.5(3) 47.6(3) ?
  Pb1 C2 C6 . . . 83.1(4) 81.8(5) 85.4(4) ?
  Pb1 C2 H1c2 . . . 84.88 83.4 85.78 ?
  Pb1 C2 H2c2 . . . 156.33 154.97 157.06 ?
  O2 C2 C6 . . . 110.6(6) 108.6(6) 111.9(6) ?
  O2 C2 H1c2 . . . 109.4 109.4 109.41 ?
  O2 C2 H2c2 . . . 109.51 109.51 109.52 ?
  C6 C2 H1c2 . . . 109.49 109.48 109.5 ?
  C6 C2 H2c2 . . . 109.44 109.43 109.45 ?
  H1c2 C2 H2c2 . . . 108.36 106.92 110.42 ?
  Pb1 C3 O3 . . . 45.1(5) 43.5(5) 46.1(5) ?
  Pb1 C3 C7 . . . 82.2(7) 81.4(7) 83.6(7) ?
  Pb1 C3 H1c3 . . . 88.97 87.81 89.65 ?
  Pb1 C3 H2c3 . . . 154.19 152.75 155.11 ?
  O3 C3 C7 . . . 111.4(8) 111.0(8) 111.8(8) ?
  O3 C3 H1c3 . . . 109.43 109.42 109.43 ?
  O3 C3 H2c3 . . . 109.5 109.49 109.51 ?
  C7 C3 H1c3 . . . 109.47 109.46 109.48 ?
  C7 C3 H2c3 . . . 109.43 109.42 109.43 ?
  H1c3 C3 H2c3 . . . 107.52 107.12 107.96 ?
  Pb1 C4 O4 . . . 46.3(3) 44.5(3) 47.7(3) ?
  Pb1 C4 C1 . . . 81.5(4) 80.5(4) 82.7(4) ?
  Pb1 C4 H1c4 . . . 86.91 84.94 88.5 ?
  Pb1 C4 H2c4 . . . 155.49 153.52 156.99 ?
  O4 C4 C1 . . . 110.4(7) 109.2(7) 112.3(7) ?
  O4 C4 H1c4 . . . 109.42 109.42 109.43 ?
  O4 C4 H2c4 . . . 109.43 109.42 109.44 ?
  C1 C4 H1c4 . . . 109.48 109.47 109.49 ?
  C1 C4 H2c4 . . . 109.43 109.42 109.44 ?
  H1c4 C4 H2c4 . . . 108.66 106.59 109.82 ?
  Pb1 C5 O1 . . . 46.4(4) 45.4(4) 48.6(4) ?
  Pb1 C5 C8 . . . 82.9(5) 81.0(4) 84.0(4) ?
  Pb1 C5 H1c5 . . . 86.86 83.66 88.85 ?
  Pb1 C5 H2c5 . . . 155.68 154.64 157.98 ?
  O1 C5 C8 . . . 111.6(6) 111.2(6) 112.1(6) ?
  O1 C5 H1c5 . . . 109.43 109.42 109.44 ?
  O1 C5 H2c5 . . . 109.42 109.41 109.43 ?
  C8 C5 H1c5 . . . 109.46 109.44 109.47 ?
  C8 C5 H2c5 . . . 109.46 109.44 109.47 ?
  H1c5 C5 H2c5 . . . 107.34 106.83 107.83 ?
  Pb1 C6 O3 . . . 41.2(5) 39.7(5) 43.1(5) ?
  Pb1 C6 C2 . . . 72.0(5) 69.8(5) 73.2(5) ?
  Pb1 C6 H1c6 . . . 104.47 103.12 105.38 ?
  Pb1 C6 H2c6 . . . 141.41 139.93 143.24 ?
  O3 C6 C2 . . . 108.2(9) 106.4(9) 109.8(9) ?
  O3 C6 H1c6 . . . 109.52 109.5 109.53 ?
  O3 C6 H2c6 . . . 109.5 109.49 109.51 ?
  C2 C6 H1c6 . . . 109.53 109.52 109.53 ?
  C2 C6 H2c6 . . . 109.43 109.42 109.44 ?
  H1c6 C6 H2c6 . . . 110.6 109.07 112.29 ?
  Pb1 C7 O1 . . . 41.9(4) 41.2(4) 42.8(4) ?
  Pb1 C7 C3 . . . 72.8(6) 71.9(6) 73.8(6) ?
  Pb1 C7 H1c7 . . . 98.3 97.42 99.64 ?
  Pb1 C7 H2c7 . . . 145.46 144.48 146.57 ?
  O1 C7 C3 . . . 106.5(8) 105.9(8) 107.3(9) ?
  O1 C7 H1c7 . . . 109.52 109.51 109.52 ?
  O1 C7 H2c7 . . . 109.47 109.46 109.48 ?
  C3 C7 H1c7 . . . 109.48 109.47 109.49 ?
  C3 C7 H2c7 . . . 109.48 109.47 109.48 ?
  H1c7 C7 H2c7 . . . 112.24 111.49 112.75 ?
  Pb1 C8 O4 . . . 40.1(3) 38.9(3) 41.3(3) ?
  Pb1 C8 C5 . . . 72.5(4) 71.2(4) 74.5(3) ?
  Pb1 C8 H1c8 . . . 105.5 104.38 106.89 ?
  Pb1 C8 H2c8 . . . 140.02 137.73 141.69 ?
  O4 C8 C5 . . . 108.2(6) 106.7(7) 110.1(6) ?
  O4 C8 H1c8 . . . 109.53 109.52 109.54 ?
  O4 C8 H2c8 . . . 109.43 109.42 109.44 ?
  C5 C8 H1c8 . . . 109.44 109.43 109.46 ?
  C5 C8 H2c8 . . . 109.54 109.53 109.54 ?
  H1c8 C8 H2c8 . . . 110.65 108.78 112.05 ?
  Pb1 H1o7 O7 . . . 82.62(18) 76.74(17) 88.37(19) ?
  Pb1 H2o7 O7 . . . 47.37(19) 44.3(2) 50.91(17) ?

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_ssg_symmetry_1
 _geom_torsion.site_ssg_symmetry_2
 _geom_torsion.site_ssg_symmetry_3
 _geom_torsion.site_ssg_symmetry_4
 _geom_torsion_av
 _geom_torsion_min
 _geom_torsion_max
 ? ? ? ? ? ? ? ? ? ? ?

loop_
 _geom_hbond_atom_site_label_D
 _geom_hbond_atom_site_label_H
 _geom_hbond_atom_site_label_A
 _geom_hbond.site_ssg_symmetry_D
 _geom_hbond.site_ssg_symmetry_H
 _geom_hbond.site_ssg_symmetry_A
 _geom_hbond.distance_DH_max
 _geom_hbond.distance_DH_min
 _geom_hbond.distance_DH_av
 _geom_hbond.distance_HA_max
 _geom_hbond.distance_HA_min
 _geom_hbond.distance_HA_av
 _geom_hbond.distance_DA_max
 _geom_hbond.distance_DA_min
 _geom_hbond.distance_DA_av
 _geom_hbond.angle_DHA_max
 _geom_hbond.angle_DHA_min
 _geom_hbond.angle_DHA_av
 _geom_hbond_publ_flag
  O7 H1o7 O9 . . . 0.982(2) 0.992(2) 0.987(2) 2.02(2) 2.23(2) 2.14(2) 2.73(2) 3.11(2) 2.94(2) 124.6(4) 148.9(3) 137.6(3) ?
  O7 H1o7 O12 . . 3_6555 0.982(2) 0.992(2) 0.987(2) 1.997(7) 3.478(7) 2.426(7) 2.738(7) 3.748(7) 3.018(7) 92.8(2) 136.3(2) 119.6(2) ?
  O7 H2o7 O8 . . 1_5565 0.942(2) 0.944(2) 0.943(2) 1.837(7) 2.475(7) 2.129(7) 2.639(7) 3.108(7) 2.864(7) 124.4(3) 148.6(3) 134.7(3) ?
  O7 H2o7 O13 . . 1_5565 0.942(2) 0.944(2) 0.943(2) 1.836(10) 4.595(10) 3.259(11) 2.604(11) 5.243(11) 4.037(11) 129.18(17) 149.2(2) 141.6(2) ?


#=======================================================================

# 11. STRUCTURE-FACTOR LIST



# For import please use the tool of Jana2020 program:
# "Structure->New->from Jana2020 embedded in CIF"


_Jana_m40_file
;
   42    0    0    1    0
 0.189415 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000 0.000000 0.000000                                 000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000      000000
Pb1       1  2     1.000000 0.783467 0.145725 0.131079      000  0  3  3
 0.009445 0.010161 0.011948-0.000668-0.001456-0.000496      0111111111
-0.006948-0.005252 0.016074-0.006116 0.006922-0.000756      111111
-0.004858 0.000589-0.001806 0.003353 0.000363 0.000625      111111
 0.000426 0.000782-0.000706 0.001728 0.000378-0.000838      111111
 0.000273 0.001202 0.000998-0.001364-0.000565 0.000649      111111
 0.000000-0.001301 0.000461 0.000344-0.000664 0.001548      011111
-0.000508 0.000008 0.000000-0.000895 0.000000-0.000855      110101
-0.000339 0.000379-0.000548 0.000000 0.000892-0.000405      111011
 0.000060-0.002125-0.000363 0.001230 0.000251 0.001016      111111
 0.001548-0.000510-0.001399 0.001617-0.001449-0.000217      111111
 0.000000                                                   0
Re1       2  2     1.000000 0.605451 0.208978-0.317087      000  0  3  3
 0.011372 0.010921 0.014243-0.002127-0.002570 0.001129      0111111111
-0.000240-0.006389 0.001135 0.004285 0.004291-0.004572      111111
-0.003905-0.000301 0.004149-0.005769 0.000399 0.001677      111111
-0.000245 0.000000 0.000000-0.000830 0.000587 0.000764      100111
 0.001846 0.002187 0.000499-0.003337-0.002695 0.003324      111111
-0.002252-0.000281 0.001868 0.000865-0.001138 0.001086      111111
-0.000845-0.000262-0.001551 0.000412 0.000000-0.000349      111101
-0.000134-0.000686-0.002873 0.000937 0.001225-0.001493      111111
 0.000552 0.000932 0.001926-0.001740 0.000000 0.000591      111101
-0.003342-0.000142-0.000660 0.001232-0.000780-0.001107      111111
 0.000000                                                   0
Re2       2  2     1.000000 0.520007 0.048514-0.245030      000  0  3  3
 0.013225 0.011577 0.013569-0.000803-0.000906-0.001000      0111111111
-0.005994-0.006746 0.012613 0.009144 0.003089-0.005851      111111
-0.001895-0.000677-0.002032-0.003426-0.000956-0.000159      111111
 0.001271-0.000741-0.002902 0.001732 0.000241-0.003666      111111
-0.001616-0.001357 0.000341-0.000487 0.001972-0.000638      111111
-0.000474-0.000535-0.000639-0.000758 0.000129 0.002333      111111
 0.000673-0.000329 0.000000 0.000509-0.001218 0.000463      110111
-0.000392-0.000216-0.001775-0.000461 0.002423-0.001228      111111
 0.000000 0.000162 0.003632-0.000457 0.001299-0.001138      011111
 0.000886-0.000420 0.003870 0.001067-0.001645-0.000788      111111
 0.000000                                                   0
O1        3  2     1.000000 1.067604 0.199142 0.197445      000  0  2  0
 0.011120 0.011467 0.010770-0.002043-0.003168 0.002294      0111111111
-0.011713 0.002820 0.000000 0.015501 0.003021-0.008905      110111
 0.003881 0.000266 0.002341 0.003947 0.000000 0.000000      111100
 0.000000                                                   0
O2        3  2     1.000000 0.917021 0.067450 0.286058      000  0  2  1
 0.013530 0.012497 0.012706 0.001732 0.000958-0.001057      0111111111
 0.007240 0.000000 0.011181-0.013933 0.006209-0.021299      101111
 0.000000 0.000000 0.000000 0.008168 0.000000 0.000000      000100
 0.000000 0.000000 0.000020-0.000665 0.000000-0.001127      001101
 0.000000-0.003027 0.000683-0.000570 0.000857 0.004254      011111
 0.000000                                                   0
O3        3  2     1.000000 1.052966 0.111009 0.019778      000  0  2  1
 0.011752 0.011682 0.014356-0.002351 0.000473-0.000667      0111111111
-0.019567 0.003214-0.000798-0.008263 0.004464-0.019347      111111
 0.004457 0.000640 0.000000 0.006577-0.000283 0.000000      110110
 0.003167 0.000000-0.002798 0.000000 0.001410-0.002292      101011
 0.000000 0.000584 0.000000-0.001392 0.000000 0.000359      010101
 0.000000                                                   0
O4        3  2     1.000000 0.930206 0.154824 0.461298      000  0  2  0
 0.009034 0.014218 0.009742-0.000662 0.001307-0.003630      0111111111
 0.007826 0.000000 0.013706 0.008827 0.004368-0.011173      101111
-0.002567 0.000653 0.000000 0.006162-0.000179 0.001683      110111
 0.000000                                                   0
O5        3  2     1.000000 0.662067 0.266513-0.353690      000  0  3  0
 0.036272 0.009188 0.025906-0.007426-0.002493 0.010731      0111111111
 0.027715-0.009250-0.010999 0.019973 0.007142 0.040217      111111
-0.004460 0.000659 0.008417-0.018630 0.001364 0.000000      111110
-0.003134 0.000000 0.006065 0.000000 0.000000 0.000000      101000
 0.000000                                                   0
O6        3  2     1.000000 0.430609 0.209606-0.221227      000  0  3  0
 0.016870 0.022054 0.030612-0.007469 0.013256-0.010099      0111111111
 0.003631 0.002207 0.010031-0.017732 0.002890-0.037715      111111
 0.005420 0.001579 0.006561-0.003986 0.000000 0.016008      111101
 0.000000 0.001025 0.000000-0.003626 0.000000 0.005424      010101
 0.000000                                                   0
O7        3  2     1.000000 0.544059 0.101710 0.253551      000  0  1  0
 0.021028 0.040175 0.020655-0.004100 0.005699-0.002211      0111111111
-0.010411-0.006754 0.016936 0.009231-0.006454 0.008595      000000
 0.000000                                                   0
O8        3  2     1.000000 0.558135 0.179007-0.506487      000  0  2  1
 0.029190 0.034410 0.019710 0.004293-0.008912-0.007891      0111111111
-0.014091-0.013823 0.016499 0.030062 0.010480-0.022877      111111
-0.009503 0.000000 0.000000-0.006300 0.000000 0.005737      100101
-0.006111 0.006095 0.004717-0.014205 0.007585-0.001099      111111
-0.003758 0.002158-0.001992 0.000854 0.001764 0.006033      111111
 0.000000                                                   0
O9        3  2     1.000000 0.640684 0.080289-0.081488      000  0  3  0
 0.026489 0.027238 0.020791-0.014941 0.000438-0.009539      0111111111
 0.016086-0.013198 0.019833-0.015889 0.005002 0.010458      111111
-0.005777 0.000652-0.006547-0.003221 0.001306 0.000000      111110
 0.000000 0.000000 0.001052 0.000000 0.001581 0.000000      001010
 0.000000                                                   0
O10       3  2     1.000000 0.771439 0.180334-0.184469      000  0  2  0
 0.018320 0.021976 0.012804 0.006157-0.005158 0.001949      0111111111
-0.021093-0.008205 0.016224-0.006805 0.002117-0.004513      111111
-0.003728 0.001470-0.003799 0.003531 0.001999 0.000000      111110
 0.000000                                                   0
O11       3  2     1.000000 0.600550 0.039068-0.397542      100  1  1  1
 0.054924 0.048854 0.034572-0.014883 0.014025-0.006940      0111000000
 1.000000          Legendre                                 0
 0.307276 0.000000                                          00
-0.115050 0.037738-0.085880-0.006380 0.016572 0.025710      000000
 0.011439-0.010520-0.012188-0.006198-0.013921 0.014557      000000
 0.004305-0.005013-0.010832 0.009658-0.010958 0.010711      000000
 0.000000                                                   0
O12       3  2     1.000000 0.472775 0.001173-0.197211      100  1  1  1
 0.072712 0.047237 0.046951-0.020291-0.003485-0.006984      0111000000
 1.000000          Legendre                                 0
 0.269438 0.000000                                          00
 0.184106-0.008621-0.031977 0.052338 0.025350-0.056764      000000
-0.013755-0.020009 0.008899 0.019398 0.013425-0.010227      000000
-0.011167 0.027133-0.019922 0.001866 0.007048 0.006425      000000
 0.000000                                                   0
O13       3  2     1.000000 0.368390 0.075001-0.305033      100  1  1  1
 0.071262 0.065955 0.062430 0.020052-0.033304-0.015902      0111000000
 1.000000          Legendre                                 0
 0.212247 0.000000                                          00
-0.069056-0.029117 0.117857 0.041673-0.010740-0.034822      000000
 0.002316 0.030529 0.003289-0.013200 0.000496-0.004330      000000
 0.001722-0.002105-0.047589-0.044675 0.022946 0.029900      000000
 0.000000                                                   0
C1        4  2     1.000000 1.015579 0.071177 0.457039      000  0  2  0
 0.021022 0.016597 0.013342 0.001661-0.003647-0.001982      0111111111
 0.009884 0.001741-0.003087-0.012959 0.002748-0.024627      111111
 0.003604 0.000000 0.000000 0.007341 0.000000 0.000000      100100
 0.000000                                                   0
C2        4  2     1.000000 0.996803 0.039648 0.168001      000  0  2  1
 0.015953 0.009611 0.016176-0.002210 0.005938-0.003244      0111111111
 0.000000 0.001375 0.000000-0.022946 0.005002-0.027264      010111
 0.003361 0.000000 0.000000 0.007755 0.000000 0.000000      100100
 0.000000 0.002832 0.000000-0.004855 0.000000 0.000000      010100
 0.000917-0.000199-0.007894-0.002208-0.004181 0.001534      111111
 0.000000                                                   0
C3        4  2     1.000000 1.174540 0.147986-0.001467      000  0  2  0
 0.017156 0.016682 0.014168-0.007451 0.007562 0.002582      0111111111
-0.021569 0.004451-0.012486 0.007543 0.000981-0.012333      111111
 0.006166 0.000388 0.000000 0.003179 0.000000 0.000000      110100
 0.000000                                                   0
C4        4  2     1.000000 0.930095 0.110566 0.550104      000  0  2  0
 0.023513 0.011425 0.006742-0.004479 0.001332 0.002061      0111111111
 0.013801 0.000000 0.009505 0.000000 0.003873-0.015306      101011
 0.000000 0.000000 0.000000 0.008194-0.000671 0.000000      000110
 0.000000                                                   0
C5        4  2     1.000000 1.086248 0.220191 0.368132      000  0  2  0
 0.021660 0.010328 0.010727 0.000590 0.003705-0.002333      0111111111
 0.000000 0.002139 0.000000 0.015873 0.001994-0.009290      010111
 0.003676 0.000000 0.000000 0.000000 0.000000 0.000000      100000
 0.000000                                                   0
C6        4  2     1.000000 1.132251 0.068681 0.103198      000  0  2  1
 0.014496 0.011048 0.020450 0.001477 0.002314-0.003089      0111111111
-0.012776 0.003941-0.013352-0.012296 0.001378-0.022506      111111
 0.007747 0.000000 0.000000 0.003172-0.000484-0.002710      100111
 0.003692-0.001441 0.000000-0.000166 0.003487 0.000181      110111
 0.000000 0.005295-0.003805 0.002532-0.005011 0.000000      011110
 0.000000                                                   0
C7        4  2     1.000000 1.223828 0.177431 0.162602      000  0  2  1
 0.012496 0.013631 0.015047-0.003683 0.002793-0.003384      0111111111
-0.009979 0.003518-0.013948 0.014180-0.000814-0.005022      111111
 0.006596 0.000000 0.000000 0.000000-0.000814-0.001843      100011
 0.000000 0.000800 0.000000-0.000450 0.000000 0.003016      010101
 0.000000 0.000000 0.000000-0.004384 0.000000 0.004413      000101
 0.000000                                                   0
C8        4  2     1.000000 1.085211 0.182425 0.505337      000  0  2  1
 0.022965 0.006243 0.016990 0.000300 0.000922-0.000565      0111111111
 0.012076 0.001358 0.000000 0.008332 0.001501-0.010017      110111
 0.003001 0.000146 0.000000 0.003838 0.000000 0.000000      110100
-0.002584 0.000354 0.000000-0.007452 0.000000 0.000000      110100
 0.000000 0.001907 0.000000 0.000000-0.003748 0.000000      010010
 0.000000                                                   0
H1c1      5  1     1.000000 1.130704 0.080695 0.450059      000  0  3  0
 0.021356 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.003783 0.002630-0.017019-0.012772-0.000071-0.020533      000000
 0.007228 0.000194 0.000375 0.003139 0.000186-0.001540      000000
-0.000003-0.000007 0.000047 0.000016 0.000005-0.000018      000000
 0.000000                                                   0
H2c1      5  1     1.000000 1.011582 0.041107 0.516621      000  0  3  0
 0.021356 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.015036 0.001364-0.005097-0.019552 0.002318-0.028482      000000
 0.004074-0.000098-0.000380 0.008170-0.000024 0.000053      000000
-0.000044-0.000004-0.000080 0.000021-0.000009 0.000003      000000
 0.000000                                                   0
H1c2      5  1     1.000000 0.911600 0.029728 0.071664      000  0  3  0
 0.016244 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.004155-0.000543 0.010860-0.026275 0.007300-0.025646      000000
-0.001077 0.000320-0.000894 0.008488-0.000137 0.000229      000000
 0.000041-0.000008 0.000018 0.000026 0.000003-0.000015      000000
 0.000000                                                   0
H2c2      5  1     1.000000 1.047789 0.011335 0.225736      000  0  3  0
 0.016244 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.000593 0.002366-0.007947-0.030639 0.003325-0.029785      000000
 0.005798-0.000026 0.000208 0.006003 0.000040 0.000089      000000
-0.000006-0.000004-0.000021-0.000057-0.000009-0.000029      000000
 0.000000                                                   0
H1c3      5  1     1.000000 1.126128 0.168785-0.095261      000  0  3  0
 0.018504 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.027849 0.004415-0.007222 0.009054 0.002957-0.013237      000000
 0.004202 0.000334-0.000110 0.004382 0.000252 0.000688      000000
 0.000047 0.000005 0.000022-0.000024 0.000013 0.000028      000000
 0.000000                                                   0
H2c3      5  1     1.000000 1.275415 0.133536-0.031625      000  0  3  0
 0.018504 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.022175 0.003952-0.020662 0.011539-0.001795-0.005861      000000
 0.007097 0.000633-0.000728-0.000653-0.000130-0.000843      000000
 0.000002 0.000010-0.000076 0.000025 0.000014-0.000039      000000
 0.000000                                                   0
H1c4      5  1     1.000000 0.814114 0.101386 0.554722      000  0  3  0
 0.016867 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.014876-0.002497 0.016747 0.003276 0.005255-0.009421      000000
-0.004910 0.000364 0.000407 0.007196-0.000940 0.001178      000000
 0.000043-0.000009-0.000062-0.000015-0.000021 0.000043      000000
 0.000000                                                   0
H2c4      5  1     1.000000 0.991473 0.114163 0.666465      000  0  3  0
 0.016867 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.018584 0.000050 0.003858 0.000239 0.002280-0.017929      000000
 0.003217-0.000460 0.000123 0.007002-0.000796 0.000181      000000
 0.000100 0.000025-0.000061-0.000018-0.000009-0.000019      000000
 0.000000                                                   0
H1c5      5  1     1.000000 0.994571 0.242598 0.371455      000  0  3  0
 0.016962 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.004443 0.000900 0.009797 0.017293 0.003096-0.008141      000000
 0.004614 0.000512-0.000536-0.000504-0.000684-0.000616      000000
 0.000027-0.000017 0.000063-0.000019 0.000005-0.000027      000000
 0.000000                                                   0
H2c5      5  1     1.000000 1.191702 0.237986 0.392121      000  0  3  0
 0.016962 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.004385 0.002996-0.007335 0.017091 0.000261-0.004612      000000
 0.001942 0.000521 0.000456-0.003910 0.000818-0.000427      000000
-0.000037 0.000017 0.000084 0.000043 0.000008-0.000056      000000
 0.000000                                                   0
H1c6      5  1     1.000000 1.218940 0.077920 0.199250      000  0  3  0
 0.018509 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.012592 0.003430-0.021233-0.007044-0.001769-0.015608      000000
 0.009277-0.000508-0.002275-0.000446-0.000566-0.003262      000000
-0.000087 0.000001 0.000000 0.000039-0.000030 0.000039      000000
 0.000000                                                   0
H2c6      5  1     1.000000 1.181149 0.049988 0.021067      000  0  3  0
 0.018509 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.018985 0.004953-0.021388-0.016878 0.000243-0.023175      000000
 0.007430-0.000013-0.001058-0.001037-0.000529-0.004591      000000
-0.000039 0.000013 0.000065-0.000019 0.000032-0.000037      000000
 0.000000                                                   0
H1c7      5  1     1.000000 1.270541 0.156558 0.256802      000  0  3  0
 0.016416 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.004966 0.002520-0.017830 0.008671-0.002183-0.002040      000000
 0.006106-0.000448-0.001042-0.003616-0.000864-0.001713      000000
-0.000022-0.000005 0.000000 0.000023 0.000012-0.000013      000000
 0.000000                                                   0
H2c7      5  1     1.000000 1.302897 0.202240 0.143644      000  0  3  0
 0.016416 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.005565 0.002798-0.015940 0.022338-0.002796 0.002500      000000
 0.006682-0.000457-0.000088-0.001849-0.000991-0.001367      000000
-0.000051-0.000005-0.000048-0.000030-0.000001 0.000032      000000
 0.000000                                                   0
H1c8      5  1     1.000000 1.182545 0.161621 0.508597      000  0  3  0
 0.018857 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.011573 0.001301-0.011870 0.001896-0.000161-0.007034      000000
 0.005200 0.000359-0.000363 0.002792 0.000375-0.001551      000000
-0.000004 0.000000 0.000059 0.000095 0.000005 0.000080      000000
 0.000000                                                   0
H2c8      5  1     1.000000 1.087682 0.197722 0.615598      000  0  3  0
 0.018857 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
 0.019460 0.000930 0.001257 0.005947 0.001351-0.010158      000000
 0.004131 0.000173 0.000084 0.003079-0.000120 0.000238      000000
 0.000020 0.000011-0.000002-0.000069 0.000002-0.000001      000000
 0.000000                                                   0
H1o7      5  1     1.000000 0.579960 0.078781 0.170581      000  0  1  0
 0.032448 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.010411-0.006754 0.016936 0.009231-0.006454 0.008595      000000
 0.000000                                                   0
H2o7      5  1     1.000000 0.518175 0.113085 0.359358      000  0  1  0
 0.032448 0.000000 0.000000 0.000000 0.000000 0.000000      0000000000
-0.010411-0.006754 0.016936 0.009231-0.006454 0.008595      000000
 0.000000                                                   0
--------------------------   s.u. block   --------------------------------------
 0.000188 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Pb1                0.000000 0.000023 0.000006 0.000024
 0.000089 0.000091 0.000097 0.000055 0.000064 0.000059
 0.000028 0.000008 0.000033 0.000028 0.000009 0.000032
 0.000036 0.000011 0.000044 0.000036 0.000011 0.000044
 0.000060 0.000015 0.000067 0.000057 0.000015 0.000064
 0.000105 0.000112 0.000123 0.000079 0.000086 0.000086
 0.000000 0.000106 0.000113 0.000079 0.000082 0.000085
 0.000123 0.000132 0.000000 0.000104 0.000000 0.000112
 0.000125 0.000134 0.000157 0.000000 0.000104 0.000106
 0.000213 0.000188 0.000230 0.000141 0.000168 0.000151
 0.000216 0.000193 0.000237 0.000140 0.000172 0.000149
 0.000000
Re1                0.000000 0.000026 0.000006 0.000027
 0.000098 0.000095 0.000108 0.000060 0.000073 0.000064
 0.000030 0.000009 0.000035 0.000030 0.000009 0.000033
 0.000038 0.000012 0.000045 0.000037 0.000011 0.000046
 0.000063 0.000000 0.000000 0.000065 0.000016 0.000070
 0.000115 0.000117 0.000132 0.000084 0.000092 0.000091
 0.000113 0.000116 0.000126 0.000084 0.000090 0.000089
 0.000133 0.000142 0.000175 0.000110 0.000000 0.000117
 0.000136 0.000135 0.000170 0.000109 0.000114 0.000114
 0.000230 0.000206 0.000256 0.000150 0.000000 0.000161
 0.000234 0.000200 0.000246 0.000154 0.000188 0.000162
 0.000000
Re2                0.000000 0.000026 0.000007 0.000027
 0.000100 0.000094 0.000108 0.000062 0.000073 0.000065
 0.000031 0.000009 0.000036 0.000031 0.000009 0.000034
 0.000039 0.000012 0.000047 0.000040 0.000011 0.000048
 0.000066 0.000016 0.000074 0.000065 0.000017 0.000067
 0.000116 0.000117 0.000135 0.000087 0.000095 0.000093
 0.000115 0.000120 0.000129 0.000088 0.000093 0.000094
 0.000141 0.000140 0.000000 0.000109 0.000122 0.000117
 0.000144 0.000147 0.000174 0.000110 0.000117 0.000118
 0.000000 0.000193 0.000236 0.000160 0.000182 0.000169
 0.000241 0.000207 0.000268 0.000160 0.000192 0.000164
 0.000000
O1                 0.000000 0.000411 0.000111 0.000457
 0.001593 0.001462 0.001703 0.001104 0.001252 0.001161
 0.000468 0.000135 0.000000 0.000476 0.000134 0.000528
 0.000500 0.000127 0.000649 0.000508 0.000000 0.000000
 0.000000
O2                 0.000000 0.000427 0.000115 0.000457
 0.001688 0.001504 0.001738 0.001133 0.001282 0.001193
 0.000484 0.000000 0.000563 0.000494 0.000141 0.000575
 0.000000 0.000000 0.000000 0.000554 0.000000 0.000000
 0.000000 0.000000 0.002143 0.001522 0.000000 0.001645
 0.000000 0.002010 0.002374 0.001552 0.001679 0.001644
 0.000000
O3                 0.000000 0.000422 0.000112 0.000456
 0.001577 0.001463 0.001755 0.001105 0.001267 0.001205
 0.000491 0.000140 0.000563 0.000485 0.000139 0.000559
 0.000518 0.000160 0.000000 0.000523 0.000161 0.000000
 0.002019 0.000000 0.002283 0.000000 0.001690 0.001602
 0.000000 0.001859 0.000000 0.001518 0.000000 0.001628
 0.000000
O4                 0.000000 0.000418 0.000112 0.000446
 0.001551 0.001488 0.001632 0.001098 0.001215 0.001169
 0.000461 0.000000 0.000532 0.000458 0.000137 0.000525
 0.000503 0.000156 0.000000 0.000530 0.000157 0.000543
 0.000000
O5                 0.000000 0.000508 0.000120 0.000525
 0.002303 0.001669 0.002305 0.001426 0.001735 0.001431
 0.000673 0.000168 0.000734 0.000662 0.000163 0.000741
 0.000773 0.000192 0.000869 0.000737 0.000185 0.000000
 0.001036 0.000000 0.001127 0.000000 0.000000 0.000000
 0.000000
O6                 0.000000 0.000494 0.000130 0.000587
 0.001956 0.001889 0.002428 0.001331 0.001662 0.001567
 0.000529 0.000165 0.000706 0.000563 0.000166 0.000729
 0.000633 0.000197 0.000841 0.000652 0.000000 0.000873
 0.000000 0.000272 0.000000 0.001011 0.000000 0.001215
 0.000000
O7                 0.000000 0.000492 0.000065 0.000198
 0.002054 0.002299 0.002224 0.001578 0.001643 0.001699
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
O8                 0.000000 0.000515 0.000144 0.000534
 0.002181 0.002295 0.002196 0.001683 0.001681 0.001710
 0.000638 0.000199 0.000705 0.000660 0.000200 0.000708
 0.000764 0.000000 0.000000 0.000766 0.000000 0.000906
 0.002961 0.003365 0.003116 0.002417 0.002313 0.002515
 0.003073 0.003409 0.003181 0.002453 0.002366 0.002507
 0.000000
O9                 0.000000 0.000509 0.000136 0.000531
 0.002104 0.002024 0.002140 0.001524 0.001613 0.001539
 0.000606 0.000184 0.000674 0.000603 0.000183 0.000684
 0.000705 0.000212 0.000842 0.000698 0.000208 0.000000
 0.000000 0.000000 0.001206 0.000000 0.000282 0.000000
 0.000000
O10                0.000000 0.000458 0.000128 0.000475
 0.001754 0.001759 0.001839 0.001321 0.001388 0.001342
 0.000543 0.000161 0.000594 0.000526 0.000158 0.000584
 0.000640 0.000188 0.000755 0.000635 0.000191 0.000000
 0.000000
O11                0.000000 0.000527 0.000143 0.000537
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
 0.000332 0.000000
 0.000757 0.000210 0.000827 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
O12                0.000000 0.000491 0.000145 0.000580
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
 0.000000 0.000000
 0.000781 0.000209 0.000798 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
O13                0.000000 0.000576 0.000152 0.000590
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
 0.000348 0.000000
 0.001087 0.000296 0.001150 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
C1                 0.000000 0.000693 0.000173 0.000666
 0.002612 0.002275 0.002503 0.001764 0.001908 0.001738
 0.000769 0.000214 0.000838 0.000776 0.000213 0.000840
 0.000669 0.000000 0.000000 0.000701 0.000000 0.000000
 0.000000
C2                 0.000000 0.000600 0.000158 0.000646
 0.002293 0.001969 0.002490 0.001551 0.001822 0.001648
 0.000000 0.000201 0.000000 0.000724 0.000202 0.000832
 0.000672 0.000000 0.000000 0.000667 0.000000 0.000000
 0.000000 0.002460 0.000000 0.002057 0.000000 0.000000
 0.003106 0.002785 0.003520 0.002150 0.002551 0.002294
 0.000000
C3                 0.000000 0.000634 0.000159 0.000684
 0.002381 0.002244 0.002446 0.001638 0.001860 0.001708
 0.000746 0.000206 0.000840 0.000726 0.000205 0.000827
 0.000710 0.000201 0.000000 0.000687 0.000000 0.000000
 0.000000
C4                 0.000000 0.000646 0.000159 0.000623
 0.002558 0.002001 0.002164 0.001641 0.001793 0.001551
 0.000743 0.000000 0.000780 0.000000 0.000192 0.000788
 0.000000 0.000000 0.000000 0.000781 0.000190 0.000000
 0.000000
C5                 0.000000 0.000640 0.000164 0.000636
 0.002511 0.002020 0.002350 0.001626 0.001856 0.001606
 0.000000 0.000197 0.000000 0.000737 0.000199 0.000765
 0.000629 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
C6                 0.000000 0.000634 0.000158 0.000672
 0.002327 0.002059 0.002640 0.001569 0.001864 0.001713
 0.000735 0.000199 0.000844 0.000743 0.000197 0.000838
 0.000637 0.000000 0.000000 0.000638 0.000214 0.000842
 0.002934 0.002721 0.000000 0.002158 0.002548 0.002374
 0.000000 0.002703 0.003678 0.002128 0.002480 0.000000
 0.000000
C7                 0.000000 0.000601 0.000165 0.000650
 0.002161 0.002066 0.002408 0.001547 0.001755 0.001658
 0.000702 0.000194 0.000792 0.000707 0.000194 0.000801
 0.000714 0.000000 0.000000 0.000000 0.000211 0.000918
 0.000000 0.002571 0.000000 0.002078 0.000000 0.002238
 0.000000 0.000000 0.000000 0.002080 0.000000 0.002196
 0.000000
C8                 0.000000 0.000646 0.000157 0.000676
 0.002537 0.001924 0.002529 0.001597 0.001914 0.001620
 0.000722 0.000186 0.000000 0.000727 0.000186 0.000808
 0.000670 0.000140 0.000000 0.000668 0.000000 0.000000
 0.003073 0.002479 0.000000 0.002110 0.000000 0.000000
 0.000000 0.002304 0.000000 0.000000 0.002437 0.000000
 0.000000
H1c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c1               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c2               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c3               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c4               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c5               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c6               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c7               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c7               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H2c8               0.000000-0.100000-0.100000-0.100000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
-0.100000-0.100000-0.100000-0.100000-0.100000-0.100000
 0.000000
H1o7               0.000000 0.000000 0.000000 0.000000
 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
H2o7               0.000000 0.000000 0.000000 0.000000
 0.000008 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
 0.000000
--------------------------   Saved points   ------------------------------------
    0
--------------------------   Critical points   ---------------------------------
    0
--------------------------   Fourier maxima   ----------------------------------
    1    1    1
Max1      1  1     1.000000 0.774903 0.355384 0.633941      000  0  1  0
     9.24     2.39
 0.016889-0.002351 0.004498 0.008801 0.001136-0.016636
 0.000000
Max2      1  1     1.000000 0.606927 0.291275 0.185773      000  0  1  0
     5.67     1.84
-0.001458-0.003959-0.007377-0.003526 0.002215-0.006915
 0.000000
Max3      1  1     1.000000 0.472428 0.947370 0.256348      000  0  1  0
     4.97     1.51
 0.000200-0.000132-0.005618 0.018966-0.005891-0.005962
 0.000000
Max4      1  1     1.000000 0.553624 0.914437 0.412404      000  0  1  0
     3.97     1.19
-0.047303-0.006708 0.019230-0.026860 0.000833-0.031740
 0.000000
Max5      1  1     1.000000 0.620724 0.974388 0.195676      000  0  1  0
     3.51     0.93
 0.019427-0.004468-0.001411 0.009945-0.004338-0.005290
 0.000000
Max6      1  1     1.000000 0.752708 0.328405 0.591467      000  0  1  0
     3.24     0.92
 0.007231-0.000612-0.013207-0.011026-0.005131-0.012067
 0.000000
Max7      1  1     1.000000 0.385340 0.814316 0.273722      000  0  1  0
     2.78     0.83
-0.001349-0.000894 0.018299 0.013673 0.002711-0.000250
 0.000000
Max8      1  1     1.000000 0.236426 0.610930 0.308079      000  0  1  0
     2.80     0.78
-0.021161 0.002350-0.023193 0.018981 0.005041-0.016307
 0.000000
Max9      1  1     1.000000 0.662865 0.234374 0.629861      000  0  1  0
     2.72     0.76
 0.008194 0.003182 0.013364 0.017057-0.002314 0.003440
 0.000000
Max10     1  1     1.000000 0.106508 0.645568 0.217210      000  0  1  0
     2.42     0.73
-0.001488 0.001033 0.011727 0.015579-0.003641-0.019799
 0.000000
Max11     1  1     1.000000 0.487652 0.492403 0.679737      000  0  1  0
     2.39     0.72
 0.016743 0.003980-0.038887 0.002149-0.007017-0.023814
 0.000000
Max12     1  1     1.000000 0.633261 0.031939 0.635809      000  0  1  0
     2.87     0.71
 0.008053 0.000628-0.017467-0.004655 0.001638 0.007746
 0.000000
Max13     1  1     1.000000 0.004844 0.858813 0.514600      000  0  1  0
     2.40     0.68
-0.000076-0.000317-0.001564 0.000122 0.002386-0.010739
 0.000000
Max14     1  1     1.000000 0.919579 0.361442 0.587449      000  0  1  0
     2.45     0.67
 0.009385 0.004125 0.009940-0.011080-0.003313 0.008087
 0.000000
Max15     1  1     1.000000 0.433205 0.438797 0.142755      000  0  1  0
     2.41     0.66
-0.014684 0.007819-0.019113 0.022070-0.004311 0.038636
 0.000000
Max16     1  1     1.000000 0.873455 0.608121 0.059685      000  0  1  0
     2.47     0.66
-0.007733 0.000219-0.003150-0.004328 0.003737 0.004503
 0.000000
Max17     1  1     1.000000 0.619107 0.148737 0.105764      000  0  1  0
     2.59     0.66
-0.009863 0.000599 0.020309-0.000875 0.000356 0.006984
 0.000000
Max18     1  1     1.000000 0.467681 0.903015 0.723084      000  0  1  0
     2.54     0.65
 0.008802-0.006839 0.011367 0.001364 0.002083 0.011466
 0.000000
Max19     1  1     1.000000 0.471666 0.275838 0.248469      000  0  1  0
     2.53     0.65
-0.010622 0.001269 0.015739 0.024764-0.000283-0.003712
 0.000000
Max20     1  1     1.000000 0.074947 0.210137 0.190135      000  0  1  0
     2.29     0.65
-0.014110-0.001423 0.010135 0.000841-0.001311 0.006389
 0.000000
Max21     1  1     1.000000 0.829215 0.783591 0.652973      000  0  1  0
     2.34     0.64
-0.038742-0.000545 0.003262 0.024097 0.005298 0.007461
 0.000000
Max22     1  1     1.000000 0.183355 0.155858 0.394441      000  0  1  0
     2.38     0.64
 0.006000 0.001414 0.008239-0.017681-0.003071 0.005384
 0.000000
Max23     1  1     1.000000 0.648460 0.045380 0.897089      000  0  1  0
     2.21     0.63
 0.011460 0.001292-0.000406 0.010205 0.000301-0.022928
 0.000000
Max24     1  1     1.000000 0.735425 0.094627 0.107232      000  0  1  0
     2.49     0.63
-0.002155 0.001710 0.002212 0.003676-0.004277 0.024769
 0.000000
Max25     1  1     1.000000 0.064329 0.095123 0.914538      000  0  1  0
     2.16     0.63
 0.011583 0.002606 0.006018 0.001839 0.006047-0.005314
 0.000000
Max26     1  1     1.000000 0.374037 0.314876 0.296454      000  0  1  0
     2.57     0.63
-0.002684 0.001349 0.009571 0.008852 0.000416 0.005761
 0.000000
Max27     1  1     1.000000 0.029815 0.920284 0.467561      000  0  1  0
     2.33     0.62
-0.023437 0.002112 0.001204-0.006845 0.004579-0.030303
 0.000000
Max28     1  1     1.000000 0.577040 0.580298 0.644961      000  0  1  0
     2.50     0.62
 0.016457-0.004545 0.019037 0.007139-0.009219 0.000685
 0.000000
Max29     1  1     1.000000 0.540154 0.641714 0.239616      000  0  1  0
     2.44     0.62
-0.035722 0.002275-0.028723 0.017843-0.001192-0.011249
 0.000000
Max30     1  1     1.000000 0.058711 0.810693 0.509004      000  0  1  0
     2.54     0.61
 0.001877 0.001688 0.003672 0.027599-0.002132 0.014117
 0.000000
Max31     1  1     1.000000 0.521779 0.470468 0.478169      000  0  1  0
     2.35     0.61
 0.005795 0.000884-0.009870-0.003061-0.003806 0.021208
 0.000000
Max32     1  1     1.000000 0.853750 0.434602 0.535150      000  0  1  0
     2.43     0.61
 0.015044 0.000741 0.003023 0.013882 0.002808 0.003867
 0.000000
Max33     1  1     1.000000 0.908000 0.504664 0.521378      000  0  1  0
     2.31     0.61
-0.009712 0.004895-0.001295-0.004445 0.000476-0.003965
 0.000000
Max34     1  1     1.000000 0.315336 0.408775 0.005865      000  0  1  0
     2.19     0.61
 0.003843-0.003616 0.015054 0.008892 0.002586 0.005317
 0.000000
Max35     1  1     1.000000 0.368027 0.927439 0.329420      000  0  1  0
     2.45     0.61
-0.012874-0.004914-0.072981 0.142182 0.018108 0.268425
 0.000000
Max36     1  1     1.000000 0.060737 0.546947 0.614740      000  0  1  0
     2.30     0.61
-0.010005 0.000229 0.028503 0.006422 0.002934 0.015023
 0.000000
Max37     1  1     1.000000 0.522905 0.494075 0.228389      000  0  1  0
     2.30     0.61
 0.003337-0.004470-0.001173 0.006613-0.006117-0.013989
 0.000000
Max38     1  1     1.000000 0.059218 0.050185 0.071736      000  0  1  0
     2.35     0.61
 0.003256 0.000637 0.019445-0.000302 0.002885 0.015831
 0.000000
Max39     1  1     1.000000 0.399797 0.699947 0.045087      000  0  1  0
     2.33     0.61
 0.008090 0.001160 0.010456 0.006082-0.004287 0.000836
 0.000000
Max40     1  1     1.000000 0.131433 0.393939 0.138509      000  0  1  0
     2.14     0.61
 0.044833 0.001471 0.041550-0.031844-0.013498 0.003633
 0.000000
Max41     1  1     1.000000 0.290076 0.119853 0.321663      000  0  1  0
     2.67     0.61
-0.021900 0.003691 0.026489 0.010275 0.000086-0.003947
 0.000000
Max42     1  1     1.000000 0.126126 0.341234 0.426474      000  0  1  0
     2.29     0.60
-0.006010-0.000669-0.015681 0.026733-0.001909-0.008349
 0.000000
Max43     1  1     1.000000 0.726022 0.932615 0.262723      000  0  1  0
     2.51     0.60
 0.011350-0.003835 0.010728-0.020658-0.001807 0.014955
 0.000000
Max44     1  1     1.000000 0.327382 0.226983 0.886147      000  0  1  0
     2.36     0.60
-0.002862-0.001179 0.002815-0.010482-0.000634-0.014071
 0.000000
Max45     1  1     1.000000 0.689051 0.822040 0.065289      000  0  1  0
     2.15     0.60
 0.011695-0.000017-0.031475 0.002217-0.010998-0.054113
 0.000000
Max46     1  1     1.000000 0.048183 0.230280 0.457272      000  0  1  0
     2.38     0.60
-0.007450-0.003527 0.012447-0.000776-0.002400-0.008719
 0.000000
Max47     1  1     1.000000 0.695781 0.960573 0.548863      000  0  1  0
     2.28     0.59
 0.000444-0.003402 0.008514 0.006535 0.000338-0.004481
 0.000000
Max48     1  1     1.000000 0.239799 0.466879 0.577959      000  0  1  0
     2.27     0.59
 0.004438 0.006187-0.035686 0.007542 0.012686-0.037578
 0.000000
Max49     1  1     1.000000 0.357046 0.597012 0.542043      000  0  1  0
     2.13     0.59
-0.001695-0.000123-0.007272 0.001560-0.003527-0.006385
 0.000000
Max50     1  1     1.000000 0.198577 0.442632 0.404908      000  0  1  0
     2.32     0.59
 0.006695 0.003326 0.006089-0.008255-0.000789 0.014455
 0.000000
Max51     1  1     1.000000 0.003351 0.453555 0.855218      000  0  1  0
     2.23     0.59
 0.011349-0.001224-0.014696-0.007984-0.001662-0.015335
 0.000000
Max52     1  1     1.000000 0.118847 0.179399 0.633232      000  0  1  0
     2.13     0.59
-0.028400 0.012372 0.013634-0.005584 0.008679-0.028795
 0.000000
Max53     1  1     1.000000 0.660684 0.350822 0.402367      000  0  1  0
     2.21     0.59
-0.008247-0.001164 0.016367 0.026897-0.000614 0.018313
 0.000000
Max54     1  1     1.000000 0.389845 0.905137 0.252591      000  0  1  0
     2.27     0.58
-0.007692 0.002168 0.007882-0.005088-0.001459-0.014521
 0.000000
Max55     1  1     1.000000 0.161666 0.306030 0.292463      000  0  1  0
     2.20     0.58
-0.013115 0.000335 0.017787 0.002462-0.008575-0.028919
 0.000000
Max56     1  1     1.000000 0.849787 0.030532 0.653844      000  0  1  0
     2.46     0.58
 0.015988 0.004927 0.048909 0.054507 0.011515 0.021453
 0.000000
Max57     1  1     1.000000 0.819118 0.189254 0.252795      000  0  1  0
     2.36     0.58
 0.018290 0.013172 0.022705-0.016009 0.004371-0.010667
 0.000000
Max58     1  1     1.000000 0.884627 0.141810 0.923613      000  0  1  0
     2.31     0.58
 0.019089 0.002520-0.012822-0.025878-0.002673-0.018827
 0.000000
Max59     1  1     1.000000 0.873859 0.761780 0.172926      000  0  1  0
     2.22     0.58
 0.004023 0.000196-0.011481 0.019057-0.002120 0.004568
 0.000000
Max60     1  1     1.000000 0.481023 0.136886 0.753365      000  0  1  0
     2.27     0.58
-0.011292 0.000805 0.000496-0.006481 0.000558-0.024841
 0.000000
Max61     1  1     1.000000 0.202178 0.068594 0.321495      000  0  1  0
     2.28     0.58
 0.002676-0.010800-0.007234 0.008708 0.002411 0.024027
 0.000000
Max62     1  1     1.000000 0.064628 0.219213 0.566571      000  0  1  0
     2.35     0.58
 0.040627 0.005820 0.115665 0.013261-0.047113-0.227012
 0.000000
Max63     1  1     1.000000 0.637784 0.915776 0.641523      000  0  1  0
     2.44     0.58
-0.007281 0.004406 0.018926-0.039695-0.027323 0.022251
 0.000000
Max64     1  1     1.000000 0.793640 0.295025 0.340334      000  0  1  0
     2.27     0.58
 0.010040 0.001071-0.010092 0.007385-0.010964-0.003601
 0.000000
Max65     1  1     1.000000 0.692545 0.694360 0.204276      000  0  1  0
     2.41     0.58
 0.012416-0.002199-0.005617 0.021030-0.001658 0.005958
 0.000000
Max66     1  1     1.000000 0.660699 0.821824 0.473165      000  0  1  0
     2.18     0.58
 0.004151-0.003325 0.028474 0.006493 0.008321 0.006136
 0.000000
Max67     1  1     1.000000 0.060043 0.986021 0.440360      000  0  1  0
     2.34     0.57
-0.004266 0.001761-0.009488-0.013264-0.000631 0.021015
 0.000000
Max68     1  1     1.000000 0.327370 0.648180 0.193968      000  0  1  0
     2.42     0.57
-0.010055 0.003425-0.005772-0.001275 0.007267-0.011590
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 0.000000
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 0.000000
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 0.000000
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 0.000000
Max75     1  1     1.000000 0.273740 0.495887 0.993515      000  0  1  0
     2.16     0.56
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 0.000000
Max76     1  1     1.000000 0.484085 0.226952 0.592491      000  0  1  0
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 0.000000
Max77     1  1     1.000000 0.267404 0.203286 0.625461      000  0  1  0
     2.38     0.56
 0.019499-0.001308 0.048565-0.010732-0.001023-0.020737
 0.000000
Max78     1  1     1.000000 0.851692 0.748063 0.886580      000  0  1  0
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 0.014339-0.019350-0.049448 0.023265-0.015512-0.034320
 0.000000
Max79     1  1     1.000000 0.651671 0.514451 0.146449      000  0  1  0
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 0.000000
Max80     1  1     1.000000 0.316197 0.758905 0.197645      000  0  1  0
     2.29     0.56
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 0.000000
Max81     1  1     1.000000 0.075939 0.518909 0.321365      000  0  1  0
     2.30     0.56
 0.013016 0.001766 0.002138 0.014162 0.004297 0.024472
 0.000000
Max82     1  1     1.000000 0.542131 0.168536 0.560950      000  0  1  0
     2.22     0.56
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 0.000000
Max83     1  1     1.000000 0.477608 0.448208 0.939300      000  0  1  0
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 0.000000
Max84     1  1     1.000000 0.247570 0.715593 0.420402      000  0  1  0
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 0.000000
Max85     1  1     1.000000 0.608128 0.115637 0.183082      000  0  1  0
     2.59     0.56
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 0.000000
Max86     1  1     1.000000 0.555479 0.688162 0.184407      000  0  1  0
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Max87     1  1     1.000000 0.422599 0.494497 0.029911      000  0  1  0
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 0.000000
Max88     1  1     1.000000 0.580671 0.989971 0.886217      000  0  1  0
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 0.000000
Max89     1  1     1.000000 0.551811 0.840363 0.583688      000  0  1  0
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 0.000000
Max90     1  1     1.000000 0.201614 0.204590 0.082823      000  0  1  0
     2.28     0.55
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 0.000000
Max91     1  1     1.000000 0.112275 0.745378 0.474068      000  0  1  0
     2.20     0.55
 0.011963-0.000643 0.007686 0.007525 0.001879 0.015439
 0.000000
Max92     1  1     1.000000 0.660748 0.477424 0.863922      000  0  1  0
     2.13     0.55
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 0.000000
Max93     1  1     1.000000 0.951182 0.414061 0.212696      000  0  1  0
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 0.011111 0.009506 0.027851 0.001272 0.003471 0.001219
 0.000000
Max94     1  1     1.000000 0.642817 0.617265 0.552455      000  0  1  0
     2.33     0.55
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 0.000000
Max95     1  1     1.000000 0.649373 0.729247 0.487648      000  0  1  0
     2.29     0.55
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 0.000000
Max96     1  1     1.000000 0.289646 0.233911 0.461425      000  0  1  0
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 0.000000
Max97     1  1     1.000000 0.073906 0.725524 0.185561      000  0  1  0
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 0.000000
Max98     1  1     1.000000 0.538384 0.833282 0.072950      000  0  1  0
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 0.000000
Max99     1  1     1.000000 0.241848 0.596791 0.150356      000  0  1  0
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 0.000000
Max100    1  1     1.000000 0.833918 0.041332 0.428827      000  0  1  0
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 0.000000
Max101    1  1     1.000000 0.016761 0.849389 0.243332      000  0  1  0
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Max102    1  1     1.000000 0.316842 0.256366 0.204876      000  0  1  0
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 0.000000
Max103    1  1     1.000000 0.790804 0.439138 0.255903      000  0  1  0
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 0.000000
Max104    1  1     1.000000 0.580804 0.835416 0.922937      000  0  1  0
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 0.000000
Max105    1  1     1.000000 0.719375 0.232420 0.469070      000  0  1  0
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 0.000000
Max106    1  1     1.000000 0.214788 0.061658 0.519514      000  0  1  0
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Max107    1  1     1.000000 0.426866 0.613429 0.865193      000  0  1  0
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Max108    1  1     1.000000 0.323606 0.527626 0.457242      000  0  1  0
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Max109    1  1     1.000000 0.768034 0.436937 0.069933      000  0  1  0
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Max110    1  1     1.000000 0.818951 0.040580 0.225525      000  0  1  0
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Max111    1  1     1.000000 0.860174 0.783739 0.062515      000  0  1  0
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Max112    1  1     1.000000 0.783482 0.176145 0.576376      000  0  1  0
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Max114    1  1     1.000000 0.605623 0.214047 0.182015      000  0  1  0
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Max116    1  1     1.000000 0.357304 0.042265 0.000000      000  0  1  0
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Max117    1  1     1.000000 0.912600 0.185375 0.109425      000  0  1  0
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Max118    1  1     1.000000 0.234661 0.000818 0.858921      000  0  1  0
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Max119    1  1     1.000000 0.527714 0.754556 0.663146      000  0  1  0
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Max120    1  1     1.000000 0.776062 0.565025 0.763931      000  0  1  0
     2.02     0.52
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 0.000000
Max121    1  1     1.000000 0.348062 0.542162 0.268682      000  0  1  0
     2.21     0.52
 0.026170 0.002368 0.020609-0.011911-0.004462 0.007174
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Max122    1  1     1.000000 0.486359 0.436796 0.631948      000  0  1  0
     2.28     0.52
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 0.000000
Max123    1  1     1.000000 0.243792 0.139838 0.084599      000  0  1  0
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 0.000000
Max124    1  1     1.000000 0.108678 0.781619 0.318206      000  0  1  0
     2.26     0.52
 0.000017-0.000543-0.018507-0.002544-0.000392 0.003541
 0.000000
Max125    1  1     1.000000 0.540031 0.622465 0.994764      000  0  1  0
     2.32     0.52
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 0.000000
Max126    1  1     1.000000 0.798233 0.101837 0.856585      000  0  1  0
     2.24     0.51
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 0.000000
Max127    1  1     1.000000 0.675682 0.917945 0.781597      000  0  1  0
     2.31     0.51
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 0.000000
Max128    1  1     1.000000 0.254932 0.501449 0.656951      000  0  1  0
     2.16     0.51
 0.005095 0.004496-0.007869 0.001012 0.008376 0.003432
 0.000000
Max129    1  1     1.000000 0.741252 0.866508 0.451107      000  0  1  0
     2.29     0.51
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 0.000000
Max130    1  1     1.000000 0.755655 0.295432 0.815569      000  0  1  0
     2.14     0.51
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 0.000000
Max131    1  1     1.000000 0.459660 0.453842 0.792017      000  0  1  0
     2.23     0.51
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 0.000000
Max132    1  1     1.000000 0.275696 0.390303 0.200627      000  0  1  0
     2.14     0.51
 0.106137 0.002299 0.006352 0.120861 0.009777-0.037737
 0.000000
Max133    1  1     1.000000 0.197620 0.453909 0.673198      000  0  1  0
     2.11     0.51
-0.009662 0.002923 0.021561 0.010655 0.001871-0.044735
 0.000000
Max134    1  1     1.000000 0.849655 0.134945 0.523280      000  0  1  0
     2.27     0.50
-0.009044 0.000846-0.020532-0.024212 0.001919-0.028281
 0.000000
Max135    1  1     1.000000 0.270458 0.368302 0.255147      000  0  1  0
     2.29     0.50
-0.022686-0.000882-0.024800 0.016484 0.001252-0.017993
 0.000000
Max136    1  1     1.000000 0.893022 0.509007 0.188770      000  0  1  0
     2.15     0.50
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 0.000000
Max137    1  1     1.000000 0.323508 0.848047 0.246656      000  0  1  0
     2.62     0.50
-0.029688-0.008681 0.010494-0.015516 0.010269 0.002784
 0.000000
Max138    1  1     1.000000 0.251100 0.626223 0.885185      000  0  1  0
     2.41     0.49
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 0.000000
Max139    1  1     1.000000 0.093402 0.394335 0.329509      000  0  1  0
     2.67     0.49
 0.098593-0.045610-0.106732 0.009383-0.027993-0.099572
 0.000000
Max140    1  1     1.000000 0.841868 0.168535 0.757992      000  0  1  0
     2.19     0.49
 0.018637 0.018185 0.036693 0.023202 0.016661 0.049861
 0.000000
Max141    1  1     1.000000 0.164060 0.491086 0.213145      000  0  1  0
     2.17     0.49
 0.018328-0.006719 0.029868 0.023781 0.014764-0.006421
 0.000000
Max142    1  1     1.000000 0.097837 0.448351 0.242719      000  0  1  0
     2.06     0.49
 0.011742-0.004272 0.023056-0.011848-0.009348-0.033155
 0.000000
Max143    1  1     1.000000 0.461373 0.199778 0.061576      000  0  1  0
     2.39     0.48
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 0.000000
Max144    1  1     1.000000 0.406737 0.209207 0.187514      000  0  1  0
     2.09     0.48
-0.044419-0.006715-0.041400-0.036040 0.005754 0.008843
 0.000000
Max145    1  1     1.000000 0.978079 0.554334 0.031109      000  0  1  0
     2.17     0.48
 0.067903-0.013400-0.027297 0.055220-0.016841-0.030990
 0.000000
Max146    1  1     1.000000 0.340989 0.609067 0.037572      000  0  1  0
     2.12     0.47
 0.037934 0.004610 0.005236-0.018146 0.019953-0.000234
 0.000000
Max147    1  1     1.000000 0.987661 0.199136 0.787507      000  0  1  0
     2.23     0.47
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 0.000000
Max148    1  1     1.000000 0.977268 0.664789 0.292917      000  0  1  0
     2.24     0.46
 0.009049-0.009278-0.015066 0.024576 0.013747-0.051039
 0.000000
Max149    1  1     1.000000 0.568074 0.874810 0.883744      000  0  1  0
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 0.000000
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     2.10     0.44
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 0.000000
Max151    1  1     1.000000 0.221163 0.762295 0.316561      000  0  1  0
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 0.028646 0.016937 0.058102 0.008064 0.012131-0.032332
 0.000000
--------------------------------------------------------------------------------
;


_Jana_m50_file
;
Version Jana2020
title
cell 7.9191 27.7708 7.8371 90 100.152 90
esdcell 0.0003 0.0006 0.0002 0 0.003 0
ndim 4 ncomp 1
qi 0.4479 0 0.0968
qr 0 0 0
spgroup P21/c(a0g)0s 14 22
lattice P
symmetry x1 x2 x3 x4
symmetry -x1 x2+1/2 -x3+1/2 -x4+1/2
symmetry -x1 -x2 -x3 -x4
symmetry x1 -x2+1/2 x3+1/2 x4+1/2
unitsnumb 1
atlist Pb4 Re8 O52 C32 H72
formtab -62
atom Pb atradius 1.75 color 82083091 donor 0 acceptor 0
atom Re atradius 1.37 color 179176142 donor 0 acceptor 0
atom O atradius 0.74 color 254003000 donor 1 acceptor 1
atom C atradius 0.77 color 128073041 donor 0 acceptor 0
atom H atradius 0.46 color 255204204 donor 0 acceptor 0
roundmethod 1 autrefkeys 1
end
*******************************************************************************
contour
  scopeprim 4 scopesec 1
  x4lim 0 2 0.02
  drawatom O13 Default 2
  plane Plane#1
    pntplane 1 O11
    pntplane 1 O12
    dltplane 0.1
    scpplane 2 2 0
    shfplane 1 1 0
    drawatom O11 Default 2
  endplane
end contour
dist
  angles 1 expdmax 45
end dist
fourier
  maptype 6 addbord 0
  x4lim 0 0.9 0.1
end fourier
refine
  cycles 100 fsquare 0 skipbad 1 wilsonmod 0 refexcl 4.75 damp 0.5
  restric O7 12 H1O7 H2O7
  equation : t40[O11]=t40[O12]
  equation : t40[O13]=t40[O12]
  equation : xort1[O11]=x[O13]-x[O12]+xort2[O13]-xort2[O12]
  equation : xort1[O12]=x[O11]-x[O13]+xort2[O11]-xort2[O13]
  equation : xort1[O13]=-xort1[O11]-xort1[O12]
  equation : yort1[O11]=y[O13]-y[O12]+yort2[O13]-yort2[O12]
  equation : yort1[O12]=y[O11]-y[O13]+yort2[O11]-yort2[O13]
  equation : yort1[O13]=-yort1[O11]-yort1[O12]
  equation : zort1[O11]=z[O13]-z[O12]+zort2[O13]-zort2[O12]
  equation : zort1[O12]=z[O11]-z[O13]+zort2[O11]-zort2[O13]
  equation : zort1[O13]=-zort1[O11]-zort1[O12]
  equation : U11ort1[O11]=U11[O13]-U11[O12]+U11ort2[O13]-U11ort2[O12]
  equation : U11ort1[O12]=U11[O11]-U11[O13]+U11ort2[O11]-U11ort2[O13]
  equation : U11ort1[O13]=-U11ort1[O11]-U11ort1[O12]
  equation : U22ort1[O11]=U22[O13]-U22[O12]+U22ort2[O13]-U22ort2[O12]
  equation : U22ort1[O12]=U22[O11]-U22[O13]+U22ort2[O11]-U22ort2[O13]
  equation : U22ort1[O13]=-U22ort1[O11]-U22ort1[O12]
  equation : U33ort1[O11]=U33[O13]-U33[O12]+U33ort2[O13]-U33ort2[O12]
  equation : U33ort1[O12]=U33[O11]-U33[O13]+U33ort2[O11]-U33ort2[O13]
  equation : U33ort1[O13]=-U33ort1[O11]-U33ort1[O12]
  equation : U12ort1[O11]=U12[O13]-U12[O12]+U12ort2[O13]-U12ort2[O12]
  equation : U12ort1[O12]=U12[O11]-U12[O13]+U12ort2[O11]-U12ort2[O13]
  equation : U12ort1[O13]=-U12ort1[O11]-U12ort1[O12]
  equation : U13ort1[O11]=U13[O13]-U13[O12]+U13ort2[O13]-U13ort2[O12]
  equation : U13ort1[O12]=U13[O11]-U13[O13]+U13ort2[O11]-U13ort2[O13]
  equation : U13ort1[O13]=-U13ort1[O11]-U13ort1[O12]
  equation : U23ort1[O11]=U23[O13]-U23[O12]+U23ort2[O13]-U23ort2[O12]
  equation : U23ort1[O12]=U23[O11]-U23[O13]+U23ort2[O11]-U23ort2[O13]
  equation : U23ort1[O13]=-U23ort1[O11]-U23ort1[O12]
  fixed value 0 u33sin2[Pb1]
  fixed value 0 u13sin2[Pb1]
  fixed value 0 u11cos1[Pb1]
  fixed value 0 u12cos2[Pb1]
  fixed value 0 ysin3[re1]
  fixed value 0 zsin3[re1]
  fixed value 0 u13sin2[re1]
  fixed value 0 u13sin3[re1]
  fixed value 0 u11sin3[re2]
  fixed value 0 u33sin2[re2]
  fixed value 0 u11sin3[re2]
  fixed value 0 u33sin2[re2]
  fixed value 0 ycos2[o1]
  fixed value 0 zcos2[o1]
  fixed value 0 zsin1[o1]
  fixed value 0 xsin2[o2]
  fixed value 0 ysin2[o2]
  fixed value 0 ysin1[o2]
  fixed value 0 zsin2[o2]
  fixed value 0 ycos2[o2]
  fixed value 0 zcos2[o2]
  fixed value 0 u11sin1[o2]
  fixed value 0 u13sin1[o2]
  fixed value 0 u22sin1[o2]
  fixed value 0 u11cos1[o2]
  fixed value 0 zsin2[o3]
  fixed value 0 zcos2[o3]
  fixed value 0 u22sin1[o3]
  fixed value 0 u12sin1[o3]
  fixed value 0 u11cos1[o3]
  fixed value 0 u33cos1[o3]
  fixed value 0 u13cos1[o3]
  fixed value 0 ysin1[o4]
  fixed value 0 zsin2[o4]
  fixed value 0 ysin3[o5]
  fixed value 0 zcos2[o5]
  fixed value 0 xcos3[o5]
  fixed value 0 ycos3[o5]
  fixed value 0 zcos3[o5]
  fixed value 0 xsin3[o6]
  fixed value 0 zsin3[o6]
  fixed value 0 ycos2[o6]
  fixed value 0 ycos3[o6]
  fixed value 0 ysin2[O8]
  fixed value 0 zsin2[O8]
  fixed value 0 ycos2[O8]
  fixed value 0 xsin3[O9]
  fixed value 0 ysin3[O9]
  fixed value 0 zsin3[O10]
  fixed value 0 zcos2[O9]
  fixed value 0 xcos3[O9]
  fixed value 0 zcos3[O9]
  fixed value 0 zcos2[O10]
  fixed value 0 ysin2[c1]
  fixed value 0 zsin2[c1]
  fixed value 0 ycos2[c1]
  fixed value 0 zcos2[c1]
  fixed value 0 xsin1[c2]
  fixed value 0 zsin1[c2]
  fixed value 0 ysin2[c2]
  fixed value 0 zsin2[c2]
  fixed value 0 ycos2[c2]
  fixed value 0 zcos2[c2]
  fixed value 0 u11sin1[c2]
  fixed value 0 u33sin1[c2]
  fixed value 0 u13sin1[c2]
  fixed value 0 u23sin1[c2]
  fixed value 0 zsin2[c3]
  fixed value 0 ycos2[c3]
  fixed value 0 zcos2[c3]
  fixed value 0 ysin1[c4]
  fixed value 0 xsin2[c4]
  fixed value 0 ysin2[c4]
  fixed value 0 zsin2[c4]
  fixed value 0 xcos1[c4]
  fixed value 0 zcos2[c4]
  fixed value 0 xsin1[c5]
  fixed value 0 zsin1[c5]
  fixed value 0 ysin2[c5]
  fixed value 0 zsin2[c5]
  fixed value 0 xcos2[c5]
  fixed value 0 ycos2[c5]
  fixed value 0 zcos2[c5]
  fixed value 0 ysin2[c6]
  fixed value 0 zsin2[c6]
  fixed value 0 zcos3[c6]
  fixed value 0 u33sin1[c6]
  fixed value 0 u11cos1[c6]
  fixed value 0 u23cos1[c6]
  fixed value 0 ysin2[c7]
  fixed value 0 zsin2[c7]
  fixed value 0 xcos2[c7]
  fixed value 0 u11sin1[c7]
  fixed value 0 u33sin1[c7]
  fixed value 0 u13sin1[c7]
  fixed value 0 u11cos1[c7]
  fixed value 0 u22cos1[c7]
  fixed value 0 u33cos1[c7]
  fixed value 0 u13cos1[c7]
  fixed value 0 zsin1[c8]
  fixed value 0 zsin2[c8]
  fixed value 0 ycos2[c8]
  fixed value 0 zcos2[c8]
  fixed value 0 u33sin1[c8]
  fixed value 0 u13sin1[c8]
  fixed value 0 u23sin1[c8]
  fixed value 0 u11cos1[c8]
  fixed value 0 u33cos1[c8]
  fixed value 0 u12cos1[c8]
  fixed value 0 u23cos1[c8]
  fixed ind ysin1[o7]
  fixed ind zsin1[o7]
  fixed ind xsin1[o7]
  fixed ind ycos1[o7]
  fixed xyz H1O7
  fixed ind zcos1[o7]
  fixed ind xcos1[o7]
  fixed xyz H2O7
  fixed mod o11 o12 o13
  fixed u o11 o12 o13
  distfix 0.987 0.001 O7 H1O7;
  distfix 0.943 0.001 O7 H2O7;
  keep hydro tetrahed C8 2 2 O4 C5 0.96 H1C8 H2C8
  keep ADP riding C8 1.2 H1C8 H2C8
  keep hydro tetrahed C5 2 2 O1 C8 0.96 H1C5 H2C5
  keep ADP riding C5 1.2 H1C5 H2C5
  keep hydro tetrahed C7 2 2 O1 C3 0.96 H1C7 H2C7
  keep ADP riding C7 1.2 H1C7 H2C7
  keep hydro tetrahed C3 2 2 O3 C7 0.96 H1C3 H2C3
  keep ADP riding C3 1.2 H1C3 H2C3
  keep hydro tetrahed C6 2 2 O3 C2 0.96 H1C6 H2C6
  keep ADP riding C6 1.2 H1C6 H2C6
  keep hydro tetrahed C2 2 2 O2 C6 0.96 H1C2 H2C2
  keep ADP riding C2 1.2 H1C2 H2C2
  keep hydro tetrahed C1 2 2 O2 C4 0.96 H1C1 H2C1
  keep ADP riding C1 1.2 H1C1 H2C1
  keep hydro tetrahed C4 2 2 O4 C1 0.96 H1C4 H2C4
  keep ADP riding C4 1.2 H1C4 H2C4
  keep ADP riding O7 1.2 H1O7
  keep ADP riding O7 1.2 H2O7
end refine
mod2d
end mod2d
;
