#------------------------------------------------------------------------------
#$Date: 2016-03-23 02:26:45 +0100 (Wed 23 de Mar de 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316608.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4316608
loop_
_publ_author_name
'Joseph M. Zadrozny'
'Danna E. Freedman'
'David M. Jenkins'
'T. David Harris'
'Anthony T. Iavarone'
'Corine Mathonière'
'Rodolphe Clérac'
'Jeffrey R. Long'
_publ_contact_author
;
        Jeffrey R. Long
        Department of Chemistry
        University of California, Berkeley
        United States of America
;
_publ_contact_author_email       jrlong@chem.berkeley.edu
_publ_contact_author_fax         '510 643-3832'
_publ_contact_author_phone       '510 642-0860'
_publ_section_title
;
 Slow Magnetic Relaxation and Charge-Transfer in Cyano-Bridged
 Coordination Clusters Incorporating [Re(CN)7]3-/4-
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8886
_journal_page_last               8896
_journal_paper_doi               10.1021/ic101132z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C123 H100 N27 Co4 Re, 5 (F6 P)'
_chemical_formula_sum            'C123 H100 Co4 F30 N27 P5 Re'
_chemical_formula_weight         3103.07
_chemical_name_common            '[(PY5Me2)4Co4Re(CN)7](PF6)5'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 107.277(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   44.679(10)
_cell_length_b                   18.870(4)
_cell_length_c                   41.036(9)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.158
_cell_measurement_theta_min      2.220
_cell_volume                     33036(13)
_computing_cell_refinement       'Bruker APEX 2 v. 2009.1'
_computing_data_collection       'Bruker APEX 2 v. 2009.1'
_computing_data_reduction        'Bruker APEX 2 v. 2009.1'
_computing_molecular_graphics    DIAMOND
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1107
_diffrn_reflns_av_sigmaI/netI    0.1442
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            67753
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.253
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_correction_T_min  0.4621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'wine red'
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             12440
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         21480
_refine_ls_number_restraints     411
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1527P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2607
_refine_ls_wR_factor_ref         0.2821
_reflns_number_gt                12080
_reflns_number_total             21480
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101132z_si_002_5.cif
_cod_data_source_block           Co4Re
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4316608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.117659(13) 1.40332(3) 0.011764(16) 0.0396(2) Uani 1 1 d . . .
Co1 Co 0.11460(4) 1.27579(9) 0.12272(5) 0.0443(5) Uani 1 1 d . . .
Co2 Co 0.17967(4) 1.61470(8) 0.07398(5) 0.0395(5) Uani 1 1 d . . .
Co3 Co 0.06924(4) 1.55687(9) -0.09475(5) 0.0360(5) Uani 1 1 d . . .
Co4 Co 0.12204(4) 1.18130(8) -0.06259(5) 0.0400(5) Uani 1 1 d . . .
P1 P 0.25304(10) 1.0234(2) 0.08377(12) 0.0561(12) Uani 1 1 d D . .
P2 P 0.29294(9) 0.6868(2) 0.09578(11) 0.0586(12) Uani 1 1 d D . .
P3 P 0.31853(18) 1.0928(4) 0.22568(19) 0.144(3) Uani 1 1 d D . .
P4 P 0.04829(16) 0.8952(3) 0.0372(2) 0.116(2) Uani 1 1 d D . .
P5 P 0.0000 0.2482(4) -0.2500 0.085(2) Uani 1 2 d SD . .
P6 P 0.0052(2) 1.9256(4) -0.1657(2) 0.063(3) Uani 0.50 1 d PD . .
F1 F 0.2842(3) 0.9939(10) 0.0902(4) 0.36(2) Uani 1 1 d D . .
F2 F 0.2399(3) 0.9603(5) 0.0590(3) 0.130(5) Uani 1 1 d D . .
F3 F 0.2567(4) 1.0617(6) 0.0523(3) 0.180(8) Uani 1 1 d D . .
F4 F 0.2195(3) 1.0508(10) 0.0743(5) 0.342(19) Uani 1 1 d D . .
F5 F 0.2632(4) 1.0869(6) 0.1052(3) 0.198(9) Uani 1 1 d D . .
F6 F 0.2469(5) 0.9836(7) 0.1122(3) 0.228(11) Uani 1 1 d D . .
F7 F 0.30628(16) 0.6714(3) 0.06435(19) 0.057(2) Uani 1 1 d D . .
F8 F 0.3069(2) 0.7635(4) 0.0999(2) 0.101(4) Uani 1 1 d D . .
F9 F 0.2786(2) 0.7024(5) 0.1263(2) 0.100(3) Uani 1 1 d D . .
F10 F 0.2766(3) 0.6131(5) 0.0898(3) 0.198(9) Uani 1 1 d D . .
F11 F 0.3231(2) 0.6553(6) 0.1203(2) 0.157(7) Uani 1 1 d D . .
F12 F 0.2620(2) 0.7197(7) 0.0692(3) 0.154(6) Uani 1 1 d D . .
F13 F 0.2974(3) 1.0649(7) 0.2489(3) 0.172(6) Uiso 1 1 d D . .
F14 F 0.3488(3) 1.0601(7) 0.2528(3) 0.144(5) Uiso 1 1 d D . .
F15 F 0.3235(4) 1.1657(7) 0.2450(4) 0.255(10) Uiso 1 1 d D . .
F16 F 0.3129(3) 1.0159(7) 0.2065(4) 0.216(8) Uiso 1 1 d D . .
F17 F 0.2875(3) 1.1203(8) 0.1979(4) 0.207(8) Uiso 1 1 d D . .
F18 F 0.3393(3) 1.1169(8) 0.2026(3) 0.190(7) Uiso 1 1 d D . .
F19 F 0.0421(3) 0.8745(7) -0.0019(3) 0.156(6) Uiso 1 1 d D . .
F20 F 0.0131(3) 0.9214(7) 0.0279(4) 0.195(8) Uani 1 1 d D . .
F21 F 0.0532(3) 0.9151(8) 0.0752(3) 0.199(8) Uani 1 1 d D . .
F22 F 0.0379(3) 0.8192(6) 0.0432(4) 0.194(8) Uani 1 1 d D . .
F23 F 0.0828(3) 0.8714(9) 0.0448(4) 0.272(13) Uani 1 1 d D . .
F24 F 0.0578(4) 0.9714(6) 0.0285(5) 0.326(18) Uani 1 1 d D . .
F25 F 0.0257(4) 1.9569(9) -0.1867(4) 0.093(6) Uiso 0.50 1 d PD . .
F26 F -0.0088(4) 1.9972(8) -0.1637(5) 0.125(9) Uiso 0.50 1 d PD . .
F27 F 0.0309(4) 1.9410(11) -0.1333(4) 0.170(12) Uiso 0.50 1 d PD . .
F28 F -0.0149(4) 1.8922(8) -0.1456(4) 0.076(5) Uiso 0.50 1 d PD . .
F29 F 0.0203(5) 1.8543(9) -0.1677(5) 0.173(12) Uiso 0.50 1 d PD . .
F30 F -0.0200(4) 1.9102(11) -0.1983(4) 0.189(14) Uiso 0.50 1 d PD . .
F31 F 0.0004(3) 0.2469(6) -0.2114(3) 0.104(4) Uiso 1 1 d D . .
F32 F 0.0281(4) 0.1938(10) -0.2408(6) 0.268(11) Uiso 1 1 d D . .
F33 F 0.0255(4) 0.3082(10) -0.2415(5) 0.249(10) Uiso 1 1 d D . .
N1 N 0.0839(2) 1.3627(6) 0.1267(3) 0.041(3) Uiso 1 1 d . . .
N2 N 0.1477(3) 1.3449(6) 0.1557(3) 0.046(3) Uiso 1 1 d . . .
N3 N 0.1427(3) 1.1807(7) 0.1295(3) 0.058(3) Uiso 1 1 d . . .
N4 N 0.1269(2) 1.3157(6) 0.0809(3) 0.039(3) Uiso 1 1 d . . .
N5 N 0.0808(3) 1.2077(6) 0.0909(3) 0.048(3) Uiso 1 1 d . . .
N6 N 0.1021(3) 1.2346(6) 0.1651(3) 0.053(3) Uiso 1 1 d . . .
N7 N 0.1124(3) 1.2395(6) -0.1085(3) 0.044(3) Uiso 1 1 d . . .
N8 N 0.1710(2) 1.1872(5) -0.0491(3) 0.034(3) Uiso 1 1 d . . .
N9 N 0.1314(2) 1.1162(5) -0.0191(3) 0.037(3) Uiso 1 1 d . . .
N10 N 0.1250(3) 1.0919(6) -0.0899(3) 0.044(3) Uiso 1 1 d . . .
N11 N 0.1198(2) 1.2669(6) -0.0354(3) 0.041(3) Uiso 1 1 d . . .
N12 N 0.0727(3) 1.1720(6) -0.0800(3) 0.050(3) Uiso 1 1 d . . .
N13 N 0.0453(3) 1.4628(6) -0.1170(3) 0.048(3) Uiso 1 1 d . . .
N14 N 0.0396(2) 1.5905(6) -0.0637(3) 0.039(3) Uiso 1 1 d . . .
N15 N 0.1011(2) 1.5017(6) -0.0552(3) 0.037(3) Uiso 1 1 d . . .
N16 N 0.0899(2) 1.6571(6) -0.0787(3) 0.040(3) Uiso 1 1 d . . .
N17 N 0.0363(2) 1.6127(5) -0.1357(3) 0.038(3) Uiso 1 1 d . . .
N18 N 0.0937(2) 1.5361(5) -0.1322(3) 0.037(3) Uiso 1 1 d . . .
N19 N 0.1459(3) 1.6712(6) 0.0454(3) 0.055(3) Uiso 1 1 d . . .
N20 N 0.2147(2) 1.5568(6) 0.1028(3) 0.040(3) Uiso 1 1 d . . .
N21 N 0.1999(2) 1.7006(6) 0.0953(3) 0.041(3) Uiso 1 1 d . . .
N22 N 0.1969(2) 1.6257(5) 0.0356(3) 0.034(3) Uiso 1 1 d . . .
N23 N 0.1617(3) 1.5994(6) 0.1118(3) 0.049(3) Uiso 1 1 d . . .
N24 N 0.1598(3) 1.5341(6) 0.0547(3) 0.047(3) Uiso 1 1 d . . .
N25 N 0.0476(3) 1.3361(6) -0.0164(3) 0.054(3) Uiso 1 1 d . . .
N26 N 0.0737(3) 1.5045(6) 0.0441(3) 0.055(3) Uiso 1 1 d . . .
N27 N 0.1903(3) 1.3887(6) 0.0116(3) 0.047(3) Uiso 1 1 d . . .
C1 C 0.1254(3) 1.3427(6) 0.0559(3) 0.024(3) Uiso 1 1 d . . .
C2 C 0.0894(3) 1.4675(6) 0.0315(3) 0.033(3) Uiso 1 1 d . . .
C3 C 0.1196(3) 1.3154(6) -0.0180(3) 0.025(3) Uiso 1 1 d . . .
C4 C 0.1078(3) 1.4677(6) -0.0310(3) 0.027(3) Uiso 1 1 d . . .
C5 C 0.0716(3) 1.3609(7) -0.0066(3) 0.037(3) Uiso 1 1 d . . .
C6 C 0.1640(3) 1.3923(7) 0.0120(3) 0.039(3) Uiso 1 1 d . . .
C7 C 0.1434(2) 1.4882(5) 0.0388(3) 0.017(3) Uiso 1 1 d . . .
C8 C 0.0638(3) 1.2251(8) 0.0582(4) 0.056(4) Uiso 1 1 d . . .
H8A H 0.0683 1.2691 0.0493 0.067 Uiso 1 1 calc R . .
C9 C 0.0411(4) 1.1837(9) 0.0375(4) 0.067(5) Uiso 1 1 d . . .
H9A H 0.0296 1.1997 0.0153 0.081 Uiso 1 1 calc R . .
C10 C 0.0345(4) 1.1165(9) 0.0493(5) 0.073(5) Uiso 1 1 d . . .
H10A H 0.0188 1.0863 0.0355 0.088 Uiso 1 1 calc R . .
C11 C 0.0510(4) 1.0980(9) 0.0800(4) 0.064(4) Uiso 1 1 d . . .
H11A H 0.0465 1.0529 0.0877 0.077 Uiso 1 1 calc R . .
C12 C 0.0750(4) 1.1381(8) 0.1030(4) 0.056(4) Uiso 1 1 d . . .
C13 C 0.0972(4) 1.1158(8) 0.1371(4) 0.056(4) Uiso 1 1 d . . .
C14 C 0.0885(4) 1.0385(9) 0.1437(4) 0.069(5) Uiso 1 1 d . . .
H14A H 0.0671 1.0374 0.1455 0.104 Uiso 1 1 calc R . .
H14B H 0.1031 1.0212 0.1650 0.104 Uiso 1 1 calc R . .
H14C H 0.0897 1.0082 0.1248 0.104 Uiso 1 1 calc R . .
C15 C 0.1312(4) 1.1172(8) 0.1342(4) 0.054(4) Uiso 1 1 d . . .
C16 C 0.1488(4) 1.0560(10) 0.1347(4) 0.070(5) Uiso 1 1 d . . .
H16A H 0.1398 1.0108 0.1359 0.084 Uiso 1 1 calc R . .
C17 C 0.1786(4) 1.0608(10) 0.1335(4) 0.073(5) Uiso 1 1 d . . .
H17A H 0.1907 1.0188 0.1355 0.088 Uiso 1 1 calc R . .
C18 C 0.1919(4) 1.1242(9) 0.1295(4) 0.071(5) Uiso 1 1 d . . .
H18A H 0.2129 1.1277 0.1288 0.086 Uiso 1 1 calc R . .
C19 C 0.1722(4) 1.1842(9) 0.1263(4) 0.060(4) Uiso 1 1 d . . .
H19A H 0.1798 1.2289 0.1218 0.072 Uiso 1 1 calc R . .
C20 C 0.0959(4) 1.1642(9) 0.1654(4) 0.068(5) Uiso 1 1 d . . .
C21 C 0.0876(4) 1.1382(9) 0.1944(4) 0.058(4) Uiso 1 1 d . . .
H21A H 0.0810 1.0904 0.1946 0.070 Uiso 1 1 calc R . .
C22 C 0.0890(4) 1.1792(10) 0.2209(5) 0.077(5) Uiso 1 1 d . . .
H22A H 0.0846 1.1589 0.2402 0.092 Uiso 1 1 calc R . .
C23 C 0.0969(4) 1.2531(9) 0.2220(4) 0.063(5) Uiso 1 1 d . . .
H23A H 0.0978 1.2829 0.2410 0.076 Uiso 1 1 calc R . .
C24 C 0.1035(3) 1.2774(7) 0.1918(4) 0.045(4) Uiso 1 1 d . . .
C25 C 0.1098(3) 1.3574(7) 0.1886(4) 0.045(4) Uiso 1 1 d . . .
C26 C 0.1075(3) 1.3962(8) 0.2218(4) 0.054(4) Uiso 1 1 d . . .
H26A H 0.1234 1.3771 0.2417 0.082 Uiso 1 1 calc R . .
H26B H 0.0866 1.3886 0.2243 0.082 Uiso 1 1 calc R . .
H26C H 0.1110 1.4471 0.2199 0.082 Uiso 1 1 calc R . .
C27 C 0.0854(3) 1.3882(7) 0.1574(4) 0.042(3) Uiso 1 1 d . . .
C28 C 0.0643(3) 1.4428(7) 0.1610(3) 0.038(3) Uiso 1 1 d . . .
H28A H 0.0653 1.4610 0.1829 0.045 Uiso 1 1 calc R . .
C29 C 0.0425(3) 1.4684(7) 0.1318(4) 0.046(4) Uiso 1 1 d . . .
H29A H 0.0278 1.5034 0.1336 0.055 Uiso 1 1 calc R . .
C30 C 0.0421(3) 1.4434(7) 0.0999(4) 0.045(4) Uiso 1 1 d . . .
H30A H 0.0279 1.4616 0.0796 0.054 Uiso 1 1 calc R . .
C31 C 0.0637(3) 1.3900(7) 0.0990(4) 0.044(4) Uiso 1 1 d . . .
H31A H 0.0638 1.3724 0.0774 0.053 Uiso 1 1 calc R . .
C32 C 0.1425(3) 1.3696(8) 0.1849(4) 0.052(4) Uiso 1 1 d . . .
C33 C 0.1659(4) 1.4071(8) 0.2089(4) 0.062(4) Uiso 1 1 d . . .
H33A H 0.1631 1.4209 0.2301 0.074 Uiso 1 1 calc R . .
C34 C 0.1928(5) 1.4233(10) 0.2012(5) 0.084(6) Uiso 1 1 d . . .
H34A H 0.2088 1.4496 0.2170 0.101 Uiso 1 1 calc R . .
C35 C 0.1971(4) 1.4027(9) 0.1713(4) 0.067(5) Uiso 1 1 d . . .
H35A H 0.2154 1.4163 0.1655 0.080 Uiso 1 1 calc R . .
C36 C 0.1745(3) 1.3615(7) 0.1495(4) 0.049(4) Uiso 1 1 d . . .
H36A H 0.1780 1.3443 0.1292 0.059 Uiso 1 1 calc R . .
C37 C 0.2244(3) 1.4962(7) 0.0908(4) 0.045(4) Uiso 1 1 d . . .
H37A H 0.2128 1.4783 0.0691 0.054 Uiso 1 1 calc R . .
C38 C 0.2507(3) 1.4602(8) 0.1099(4) 0.054(4) Uiso 1 1 d . . .
H38A H 0.2572 1.4188 0.1006 0.065 Uiso 1 1 calc R . .
C39 C 0.2674(4) 1.4824(8) 0.1411(4) 0.054(4) Uiso 1 1 d . . .
H39A H 0.2862 1.4592 0.1535 0.065 Uiso 1 1 calc R . .
C40 C 0.2559(4) 1.5411(8) 0.1546(4) 0.059(4) Uiso 1 1 d . . .
H40A H 0.2663 1.5568 0.1771 0.071 Uiso 1 1 calc R . .
C41 C 0.2284(3) 1.5772(7) 0.1343(4) 0.044(4) Uiso 1 1 d . . .
C42 C 0.2146(4) 1.6374(8) 0.1503(4) 0.055(4) Uiso 1 1 d . . .
C43 C 0.2314(4) 1.6471(9) 0.1882(4) 0.064(5) Uiso 1 1 d . . .
H43A H 0.2530 1.6625 0.1912 0.096 Uiso 1 1 calc R . .
H43B H 0.2315 1.6020 0.2001 0.096 Uiso 1 1 calc R . .
H43C H 0.2204 1.6830 0.1976 0.096 Uiso 1 1 calc R . .
C44 C 0.1783(3) 1.6121(7) 0.1439(4) 0.046(4) Uiso 1 1 d . . .
C45 C 0.1674(4) 1.6052(8) 0.1722(4) 0.062(4) Uiso 1 1 d . . .
H45A H 0.1796 1.6181 0.1946 0.074 Uiso 1 1 calc R . .
C46 C 0.1358(4) 1.5768(9) 0.1649(5) 0.068(5) Uiso 1 1 d . . .
H46A H 0.1263 1.5701 0.1825 0.082 Uiso 1 1 calc R . .
C47 C 0.1211(4) 1.5611(8) 0.1336(4) 0.051(4) Uiso 1 1 d . . .
H47A H 0.1004 1.5433 0.1289 0.061 Uiso 1 1 calc R . .
C48 C 0.1334(3) 1.5682(8) 0.1062(4) 0.051(4) Uiso 1 1 d . . .
H48A H 0.1221 1.5515 0.0841 0.061 Uiso 1 1 calc R . .
C49 C 0.2124(4) 1.7038(8) 0.1283(4) 0.057(4) Uiso 1 1 d . . .
C50 C 0.2250(4) 1.7656(10) 0.1448(5) 0.086(6) Uiso 1 1 d . . .
H50A H 0.2340 1.7660 0.1689 0.104 Uiso 1 1 calc R . .
C51 C 0.2246(4) 1.8269(11) 0.1262(5) 0.083(6) Uiso 1 1 d . . .
H51A H 0.2322 1.8703 0.1373 0.100 Uiso 1 1 calc R . .
C52 C 0.2133(4) 1.8234(9) 0.0921(4) 0.064(5) Uiso 1 1 d . . .
H52A H 0.2135 1.8645 0.0787 0.077 Uiso 1 1 calc R . .
C53 C 0.2014(3) 1.7614(7) 0.0762(3) 0.040(3) Uiso 1 1 d . . .
C54 C 0.1856(3) 1.7545(7) 0.0386(3) 0.037(3) Uiso 1 1 d . . .
C55 C 0.1897(3) 1.8253(8) 0.0218(4) 0.054(4) Uiso 1 1 d . . .
H55A H 0.1806 1.8636 0.0319 0.082 Uiso 1 1 calc R . .
H55B H 0.1790 1.8228 -0.0027 0.082 Uiso 1 1 calc R . .
H55C H 0.2120 1.8345 0.0257 0.082 Uiso 1 1 calc R . .
C56 C 0.1513(3) 1.7351(7) 0.0320(3) 0.034(3) Uiso 1 1 d . . .
C57 C 0.1295(4) 1.7782(9) 0.0121(4) 0.062(5) Uiso 1 1 d . . .
H57A H 0.1353 1.8211 0.0035 0.075 Uiso 1 1 calc R . .
C58 C 0.0979(4) 1.7583(9) 0.0043(4) 0.066(5) Uiso 1 1 d . . .
H58A H 0.0821 1.7900 -0.0080 0.079 Uiso 1 1 calc R . .
C59 C 0.0894(4) 1.6913(8) 0.0146(4) 0.058(4) Uiso 1 1 d . . .
H59A H 0.0684 1.6747 0.0086 0.070 Uiso 1 1 calc R . .
C60 C 0.1155(3) 1.6510(8) 0.0351(4) 0.049(4) Uiso 1 1 d . . .
H60A H 0.1109 1.6054 0.0422 0.059 Uiso 1 1 calc R . .
C61 C 0.2003(3) 1.6913(7) 0.0229(3) 0.034(3) Uiso 1 1 d . . .
C62 C 0.2124(3) 1.7011(7) -0.0038(3) 0.042(4) Uiso 1 1 d . . .
H62A H 0.2148 1.7477 -0.0114 0.051 Uiso 1 1 calc R . .
C63 C 0.2210(3) 1.6430(6) -0.0199(3) 0.037(3) Uiso 1 1 d . . .
H63A H 0.2298 1.6488 -0.0381 0.044 Uiso 1 1 calc R . .
C64 C 0.2162(3) 1.5778(7) -0.0085(3) 0.037(3) Uiso 1 1 d . . .
H64A H 0.2212 1.5366 -0.0191 0.044 Uiso 1 1 calc R . .
C65 C 0.2037(3) 1.5708(8) 0.0192(4) 0.050(4) Uiso 1 1 d . . .
H65A H 0.2000 1.5246 0.0264 0.060 Uiso 1 1 calc R . .
C66 C 0.1218(3) 1.6655(7) -0.0681(3) 0.044(4) Uiso 1 1 d . . .
H66A H 0.1344 1.6246 -0.0612 0.052 Uiso 1 1 calc R . .
C67 C 0.1357(4) 1.7268(8) -0.0669(4) 0.056(4) Uiso 1 1 d . . .
H67A H 0.1579 1.7296 -0.0588 0.067 Uiso 1 1 calc R . .
C68 C 0.1179(4) 1.7887(8) -0.0776(4) 0.057(4) Uiso 1 1 d . . .
H68A H 0.1277 1.8326 -0.0794 0.068 Uiso 1 1 calc R . .
C69 C 0.0843(4) 1.7832(9) -0.0858(4) 0.069(5) Uiso 1 1 d . . .
H69A H 0.0711 1.8236 -0.0910 0.083 Uiso 1 1 calc R . .
C70 C 0.0726(3) 1.7166(8) -0.0856(4) 0.049(4) Uiso 1 1 d . . .
C71 C 0.0358(3) 1.7055(8) -0.0936(4) 0.052(4) Uiso 1 1 d . . .
C72 C 0.0202(4) 1.7792(9) -0.0930(4) 0.072(5) Uiso 1 1 d . . .
H72A H -0.0025 1.7734 -0.0980 0.107 Uiso 1 1 calc R . .
H72B H 0.0247 1.8101 -0.1102 0.107 Uiso 1 1 calc R . .
H72C H 0.0287 1.8006 -0.0703 0.107 Uiso 1 1 calc R . .
C73 C 0.0291(3) 1.6583(8) -0.0665(4) 0.047(4) Uiso 1 1 d . . .
C74 C 0.0123(4) 1.6787(9) -0.0448(4) 0.068(5) Uiso 1 1 d . . .
H74A H 0.0034 1.7249 -0.0478 0.081 Uiso 1 1 calc R . .
C75 C 0.0075(4) 1.6403(9) -0.0205(4) 0.067(5) Uiso 1 1 d . . .
H75A H -0.0039 1.6579 -0.0061 0.081 Uiso 1 1 calc R . .
C76 C 0.0198(4) 1.5729(9) -0.0167(4) 0.065(5) Uiso 1 1 d . . .
H76A H 0.0172 1.5423 0.0006 0.078 Uiso 1 1 calc R . .
C77 C 0.0367(3) 1.5501(8) -0.0397(4) 0.049(4) Uiso 1 1 d . . .
H77A H 0.0458 1.5042 -0.0370 0.058 Uiso 1 1 calc R . .
C78 C 0.0236(3) 1.6727(8) -0.1294(4) 0.051(4) Uiso 1 1 d . . .
C79 C -0.0024(3) 1.7020(8) -0.1547(4) 0.049(4) Uiso 1 1 d . . .
H79A H -0.0123 1.7434 -0.1497 0.059 Uiso 1 1 calc R . .
C80 C -0.0130(4) 1.6718(8) -0.1853(4) 0.059(4) Uiso 1 1 d . . .
H80A H -0.0299 1.6921 -0.2025 0.071 Uiso 1 1 calc R . .
C81 C 0.0011(4) 1.6109(8) -0.1915(4) 0.062(4) Uiso 1 1 d . . .
H81A H -0.0060 1.5887 -0.2132 0.074 Uiso 1 1 calc R . .
C82 C 0.0261(3) 1.5813(7) -0.1656(4) 0.041(3) Uiso 1 1 d . . .
C83 C 0.0417(3) 1.5141(7) -0.1737(4) 0.048(4) Uiso 1 1 d . . .
C84 C 0.0285(4) 1.4938(8) -0.2109(4) 0.061(4) Uiso 1 1 d . . .
H84A H 0.0325 1.5320 -0.2252 0.092 Uiso 1 1 calc R . .
H84B H 0.0059 1.4860 -0.2163 0.092 Uiso 1 1 calc R . .
H84C H 0.0386 1.4501 -0.2152 0.092 Uiso 1 1 calc R . .
C85 C 0.0941(3) 1.5186(7) -0.1883(4) 0.047(4) Uiso 1 1 d . . .
H85A H 0.0829 1.5098 -0.2115 0.057 Uiso 1 1 calc R . .
C86 C 0.1248(4) 1.5256(9) -0.1792(5) 0.071(5) Uiso 1 1 d . . .
H86A H 0.1352 1.5252 -0.1963 0.085 Uiso 1 1 calc R . .
C87 C 0.1420(4) 1.5334(8) -0.1462(4) 0.063(5) Uiso 1 1 d . . .
H87A H 0.1642 1.5363 -0.1401 0.076 Uiso 1 1 calc R . .
C88 C 0.1260(4) 1.5373(8) -0.1202(4) 0.062(4) Uiso 1 1 d . . .
H88A H 0.1370 1.5404 -0.0965 0.075 Uiso 1 1 calc R . .
C89 C 0.0780(3) 1.5241(7) -0.1641(3) 0.039(3) Uiso 1 1 d . . .
C90 C 0.0354(3) 1.4516(7) -0.1501(3) 0.039(3) Uiso 1 1 d . . .
C91 C 0.0213(3) 1.3876(7) -0.1642(4) 0.049(4) Uiso 1 1 d . . .
H91A H 0.0150 1.3801 -0.1882 0.059 Uiso 1 1 calc R . .
C92 C 0.0170(4) 1.3367(9) -0.1427(4) 0.063(5) Uiso 1 1 d . . .
H92A H 0.0057 1.2947 -0.1516 0.076 Uiso 1 1 calc R . .
C93 C 0.0284(3) 1.3455(7) -0.1089(4) 0.045(4) Uiso 1 1 d . . .
H93A H 0.0273 1.3081 -0.0938 0.054 Uiso 1 1 calc R . .
C94 C 0.0422(3) 1.4108(8) -0.0959(4) 0.052(4) Uiso 1 1 d . . .
H94A H 0.0493 1.4182 -0.0719 0.062 Uiso 1 1 calc R . .
C95 C 0.1228(4) 1.3073(9) -0.1089(5) 0.074(5) Uiso 1 1 d . . .
H95A H 0.1329 1.3311 -0.0882 0.089 Uiso 1 1 calc R . .
C96 C 0.1182(4) 1.3419(11) -0.1407(5) 0.085(6) Uiso 1 1 d . . .
H96A H 0.1258 1.3889 -0.1406 0.102 Uiso 1 1 calc R . .
C97 C 0.1050(5) 1.3145(11) -0.1682(6) 0.094(6) Uiso 1 1 d . . .
H97A H 0.1046 1.3377 -0.1888 0.113 Uiso 1 1 calc R . .
C98 C 0.0888(4) 1.2415(9) -0.1689(5) 0.075(5) Uiso 1 1 d . . .
H98A H 0.0757 1.2207 -0.1892 0.090 Uiso 1 1 calc R . .
C99 C 0.0952(4) 1.2100(9) -0.1377(5) 0.068(5) Uiso 1 1 d . . .
C100 C 0.0786(4) 1.1358(9) -0.1353(4) 0.064(5) Uiso 1 1 d . . .
C101 C 0.0601(4) 1.1150(9) -0.1709(4) 0.067(5) Uiso 1 1 d . . .
H10B H 0.0433 1.1496 -0.1799 0.100 Uiso 1 1 calc R . .
H10C H 0.0509 1.0680 -0.1705 0.100 Uiso 1 1 calc R . .
H10D H 0.0739 1.1139 -0.1855 0.100 Uiso 1 1 calc R . .
C102 C 0.0590(4) 1.1463(9) -0.1118(5) 0.071(5) Uiso 1 1 d . . .
C103 C 0.0252(4) 1.1361(10) -0.1216(5) 0.083(6) Uiso 1 1 d . . .
H10E H 0.0144 1.1199 -0.1439 0.099 Uiso 1 1 calc R . .
C104 C 0.0090(4) 1.1496(9) -0.0994(5) 0.074(5) Uiso 1 1 d . . .
H10F H -0.0127 1.1384 -0.1062 0.089 Uiso 1 1 calc R . .
C105 C 0.0215(4) 1.1775(9) -0.0684(5) 0.072(5) Uiso 1 1 d . . .
H10G H 0.0089 1.1883 -0.0540 0.086 Uiso 1 1 calc R . .
C106 C 0.0546(3) 1.1904(6) -0.0578(3) 0.031(3) Uiso 1 1 d . . .
H10H H 0.0644 1.2111 -0.0362 0.037 Uiso 1 1 calc R . .
C107 C 0.1055(4) 1.0798(9) -0.1211(4) 0.064(5) Uiso 1 1 d . . .
C108 C 0.1048(4) 1.0175(8) -0.1392(4) 0.062(4) Uiso 1 1 d . . .
H10I H 0.0892 1.0089 -0.1603 0.074 Uiso 1 1 calc R . .
C109 C 0.1279(4) 0.9686(10) -0.1251(5) 0.075(5) Uiso 1 1 d . . .
H10J H 0.1292 0.9267 -0.1374 0.090 Uiso 1 1 calc R . .
C110 C 0.1495(3) 0.9794(7) -0.0930(4) 0.046(4) Uiso 1 1 d . . .
H11B H 0.1654 0.9453 -0.0835 0.055 Uiso 1 1 calc R . .
C111 C 0.1474(3) 1.0421(7) -0.0748(3) 0.043(4) Uiso 1 1 d . . .
C112 C 0.1704(3) 1.0563(7) -0.0413(3) 0.041(3) Uiso 1 1 d . . .
C113 C 0.1932(3) 0.9942(7) -0.0296(4) 0.049(4) Uiso 1 1 d . . .
H11C H 0.1813 0.9505 -0.0297 0.074 Uiso 1 1 calc R . .
H11D H 0.2068 1.0034 -0.0064 0.074 Uiso 1 1 calc R . .
H11E H 0.2060 0.9890 -0.0451 0.074 Uiso 1 1 calc R . .
C114 C 0.1889(3) 1.1258(6) -0.0411(3) 0.032(3) Uiso 1 1 d . . .
C115 C 0.2206(3) 1.1295(7) -0.0352(3) 0.042(3) Uiso 1 1 d . . .
H11F H 0.2324 1.0868 -0.0310 0.051 Uiso 1 1 calc R . .
C116 C 0.2358(4) 1.1907(8) -0.0353(4) 0.054(4) Uiso 1 1 d . . .
H11G H 0.2580 1.1916 -0.0306 0.065 Uiso 1 1 calc R . .
C117 C 0.2181(4) 1.2540(8) -0.0423(4) 0.056(4) Uiso 1 1 d . . .
H11H H 0.2279 1.2984 -0.0431 0.067 Uiso 1 1 calc R . .
C118 C 0.1866(3) 1.2494(7) -0.0480(3) 0.042(4) Uiso 1 1 d . . .
H11I H 0.1748 1.2921 -0.0514 0.051 Uiso 1 1 calc R . .
C119 C 0.1524(3) 1.0648(7) -0.0139(3) 0.036(3) Uiso 1 1 d . . .
C120 C 0.1603(3) 1.0243(7) 0.0158(4) 0.045(4) Uiso 1 1 d . . .
H12A H 0.1770 0.9913 0.0201 0.054 Uiso 1 1 calc R . .
C121 C 0.1439(4) 1.0321(9) 0.0384(5) 0.072(5) Uiso 1 1 d . . .
H12B H 0.1481 1.0022 0.0579 0.086 Uiso 1 1 calc R . .
C122 C 0.1207(4) 1.0843(9) 0.0331(4) 0.066(5) Uiso 1 1 d . . .
H12C H 0.1090 1.0920 0.0487 0.080 Uiso 1 1 calc R . .
C123 C 0.1161(4) 1.1234(9) 0.0040(4) 0.070(5) Uiso 1 1 d . . .
H12D H 0.1004 1.1592 -0.0001 0.084 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 Re1 C3 90.3(5) . . ?
C4 Re1 C6 91.4(5) . . ?
C3 Re1 C6 73.0(5) . . ?
C4 Re1 C2 89.2(5) . . ?
C3 Re1 C2 146.1(5) . . ?
C6 Re1 C2 140.9(5) . . ?
C4 Re1 C1 176.0(4) . . ?
C3 Re1 C1 92.8(5) . . ?
C6 Re1 C1 91.9(5) . . ?
C2 Re1 C1 86.8(5) . . ?
C4 Re1 C7 86.9(4) . . ?
C3 Re1 C7 144.4(4) . . ?
C6 Re1 C7 71.5(5) . . ?
C2 Re1 C7 69.5(4) . . ?
C1 Re1 C7 92.1(4) . . ?
C4 Re1 C5 88.8(5) . . ?
C3 Re1 C5 72.2(5) . . ?
C6 Re1 C5 145.3(5) . . ?
C2 Re1 C5 73.8(5) . . ?
C1 Re1 C5 89.7(5) . . ?
C7 Re1 C5 143.1(5) . . ?
N4 Co1 N5 91.5(4) . . ?
N4 Co1 N6 179.7(5) . . ?
N5 Co1 N6 88.3(5) . . ?
N4 Co1 N2 90.0(4) . . ?
N5 Co1 N2 178.2(5) . . ?
N6 Co1 N2 90.3(5) . . ?
N4 Co1 N3 96.9(4) . . ?
N5 Co1 N3 81.7(5) . . ?
N6 Co1 N3 82.9(5) . . ?
N2 Co1 N3 99.2(5) . . ?
N4 Co1 N1 96.6(4) . . ?
N5 Co1 N1 98.8(4) . . ?
N6 Co1 N1 83.7(4) . . ?
N2 Co1 N1 79.9(4) . . ?
N3 Co1 N1 166.5(5) . . ?
N24 Co2 N19 90.2(5) . . ?
N24 Co2 N21 178.2(5) . . ?
N19 Co2 N21 89.3(5) . . ?
N24 Co2 N22 89.7(5) . . ?
N19 Co2 N22 82.8(5) . . ?
N21 Co2 N22 91.9(4) . . ?
N24 Co2 N23 87.7(5) . . ?
N19 Co2 N23 97.6(5) . . ?
N21 Co2 N23 90.6(5) . . ?
N22 Co2 N23 177.4(5) . . ?
N24 Co2 N20 89.8(5) . . ?
N19 Co2 N20 179.0(5) . . ?
N21 Co2 N20 90.7(4) . . ?
N22 Co2 N20 96.2(4) . . ?
N23 Co2 N20 83.4(5) . . ?
N15 Co3 N16 94.0(4) . . ?
N15 Co3 N13 93.3(4) . . ?
N16 Co3 N13 172.4(4) . . ?
N15 Co3 N17 179.5(5) . . ?
N16 Co3 N17 86.5(4) . . ?
N13 Co3 N17 86.2(4) . . ?
N15 Co3 N18 95.2(4) . . ?
N16 Co3 N18 96.6(4) . . ?
N13 Co3 N18 80.8(4) . . ?
N17 Co3 N18 84.7(4) . . ?
N15 Co3 N14 94.7(4) . . ?
N16 Co3 N14 81.0(4) . . ?
N13 Co3 N14 100.3(4) . . ?
N17 Co3 N14 85.4(4) . . ?
N18 Co3 N14 170.0(4) . . ?
N11 Co4 N10 178.9(5) . . ?
N11 Co4 N8 91.8(4) . . ?
N10 Co4 N8 87.5(4) . . ?
N11 Co4 N9 91.7(4) . . ?
N10 Co4 N9 87.4(4) . . ?
N8 Co4 N9 82.9(4) . . ?
N11 Co4 N7 92.7(4) . . ?
N10 Co4 N7 88.2(4) . . ?
N8 Co4 N7 97.5(4) . . ?
N9 Co4 N7 175.6(4) . . ?
N11 Co4 N12 92.1(4) . . ?
N10 Co4 N12 88.6(4) . . ?
N8 Co4 N12 175.4(4) . . ?
N9 Co4 N12 99.4(4) . . ?
N7 Co4 N12 79.9(4) . . ?
F1 P1 F5 95.4(7) . . ?
F1 P1 F6 93.1(7) . . ?
F5 P1 F6 92.1(6) . . ?
F1 P1 F4 175.3(8) . . ?
F5 P1 F4 88.9(7) . . ?
F6 P1 F4 88.6(7) . . ?
F1 P1 F3 89.8(7) . . ?
F5 P1 F3 91.6(6) . . ?
F6 P1 F3 175.0(8) . . ?
F4 P1 F3 88.2(7) . . ?
F1 P1 F2 89.0(6) . . ?
F5 P1 F2 174.9(8) . . ?
F6 P1 F2 90.3(6) . . ?
F4 P1 F2 86.7(6) . . ?
F3 P1 F2 85.7(5) . . ?
F11 P2 F10 92.1(6) . . ?
F11 P2 F8 92.4(6) . . ?
F10 P2 F8 175.5(7) . . ?
F11 P2 F9 92.1(5) . . ?
F10 P2 F9 90.5(5) . . ?
F8 P2 F9 89.2(5) . . ?
F11 P2 F7 89.6(5) . . ?
F10 P2 F7 88.9(5) . . ?
F8 P2 F7 91.3(4) . . ?
F9 P2 F7 178.3(5) . . ?
F11 P2 F12 178.1(6) . . ?
F10 P2 F12 88.3(6) . . ?
F8 P2 F12 87.2(5) . . ?
F9 P2 F12 89.8(5) . . ?
F7 P2 F12 88.6(5) . . ?
F15 P3 F18 91.6(7) . . ?
F15 P3 F17 92.2(7) . . ?
F18 P3 F17 91.1(6) . . ?
F15 P3 F14 91.3(7) . . ?
F18 P3 F14 90.1(6) . . ?
F17 P3 F14 176.3(8) . . ?
F15 P3 F13 90.5(7) . . ?
F18 P3 F13 177.8(8) . . ?
F17 P3 F13 89.6(6) . . ?
F14 P3 F13 89.1(6) . . ?
F15 P3 F16 178.2(8) . . ?
F18 P3 F16 90.1(6) . . ?
F17 P3 F16 88.3(6) . . ?
F14 P3 F16 88.2(6) . . ?
F13 P3 F16 87.8(6) . . ?
F23 P4 F22 91.5(7) . . ?
F23 P4 F21 91.8(7) . . ?
F22 P4 F21 91.3(7) . . ?
F23 P4 F24 89.4(7) . . ?
F22 P4 F24 176.2(9) . . ?
F21 P4 F24 92.3(6) . . ?
F23 P4 F20 177.4(8) . . ?
F22 P4 F20 90.2(6) . . ?
F21 P4 F20 90.0(6) . . ?
F24 P4 F20 88.7(6) . . ?
F23 P4 F19 89.8(6) . . ?
F22 P4 F19 87.8(6) . . ?
F21 P4 F19 178.1(7) . . ?
F24 P4 F19 88.6(6) . . ?
F20 P4 F19 88.4(6) . . ?
F33 P5 F33 87.6(16) 2_554 . ?
F33 P5 F32 86.7(8) 2_554 2_554 ?
F33 P5 F32 174.3(14) . 2_554 ?
F33 P5 F32 174.3(14) 2_554 . ?
F33 P5 F32 86.7(8) . . ?
F32 P5 F32 99.0(17) 2_554 . ?
F33 P5 F31 89.8(8) 2_554 2_554 ?
F33 P5 F31 91.5(9) . 2_554 ?
F32 P5 F31 88.9(8) 2_554 2_554 ?
F32 P5 F31 90.0(9) . 2_554 ?
F33 P5 F31 91.5(9) 2_554 . ?
F33 P5 F31 89.8(8) . . ?
F32 P5 F31 90.0(9) 2_554 . ?
F32 P5 F31 88.9(8) . . ?
F31 P5 F31 178.2(9) 2_554 . ?
F30 P6 F26 90.6(8) . . ?
F30 P6 F27 179.0(10) . . ?
F26 P6 F27 89.9(8) . . ?
F30 P6 F29 90.5(8) . . ?
F26 P6 F29 178.2(9) . . ?
F27 P6 F29 89.0(8) . . ?
F30 P6 F28 89.8(7) . . ?
F26 P6 F28 91.2(7) . . ?
F27 P6 F28 91.1(7) . . ?
F29 P6 F28 90.2(7) . . ?
F30 P6 F25 89.5(7) . . ?
F26 P6 F25 90.8(7) . . ?
F27 P6 F25 89.6(7) . . ?
F29 P6 F25 87.8(7) . . ?
F28 P6 F25 177.9(8) . . ?
C31 N1 C27 119.8(12) . . ?
C31 N1 Co1 121.0(9) . . ?
C27 N1 Co1 119.2(9) . . ?
C36 N2 C32 118.8(12) . . ?
C36 N2 Co1 121.1(10) . . ?
C32 N2 Co1 120.0(9) . . ?
C15 N3 C19 118.7(13) . . ?
C15 N3 Co1 121.8(10) . . ?
C19 N3 Co1 119.3(10) . . ?
C1 N4 Co1 161.5(10) . . ?
C8 N5 C12 116.7(12) . . ?
C8 N5 Co1 123.1(10) . . ?
C12 N5 Co1 120.2(9) . . ?
C24 N6 C20 122.8(13) . . ?
C24 N6 Co1 119.0(10) . . ?
C20 N6 Co1 117.9(11) . . ?
C99 N7 C95 119.1(14) . . ?
C99 N7 Co4 119.6(10) . . ?
C95 N7 Co4 121.3(11) . . ?
C118 N8 C114 117.5(11) . . ?
C118 N8 Co4 122.6(9) . . ?
C114 N8 Co4 119.9(8) . . ?
C119 N9 C123 116.8(13) . . ?
C119 N9 Co4 121.3(9) . . ?
C123 N9 Co4 121.9(10) . . ?
C107 N10 C111 119.5(12) . . ?
C107 N10 Co4 122.3(10) . . ?
C111 N10 Co4 118.1(9) . . ?
C3 N11 Co4 176.4(11) . . ?
C102 N12 C106 121.3(12) . . ?
C102 N12 Co4 118.9(10) . . ?
C106 N12 Co4 119.7(9) . . ?
C90 N13 C94 118.8(12) . . ?
C90 N13 Co3 123.3(9) . . ?
C94 N13 Co3 117.7(10) . . ?
C77 N14 C73 120.9(12) . . ?
C77 N14 Co3 119.6(9) . . ?
C73 N14 Co3 118.6(9) . . ?
C4 N15 Co3 153.6(10) . . ?
C70 N16 C66 116.7(11) . . ?
C70 N16 Co3 120.6(9) . . ?
C66 N16 Co3 121.2(9) . . ?
C82 N17 C78 120.9(12) . . ?
C82 N17 Co3 118.3(9) . . ?
C78 N17 Co3 120.1(9) . . ?
C89 N18 C88 123.6(12) . . ?
C89 N18 Co3 120.4(9) . . ?
C88 N18 Co3 116.0(9) . . ?
C60 N19 C56 113.6(12) . . ?
C60 N19 Co2 124.4(10) . . ?
C56 N19 Co2 121.9(9) . . ?
C41 N20 C37 119.7(12) . . ?
C41 N20 Co2 118.6(9) . . ?
C37 N20 Co2 121.7(9) . . ?
C49 N21 C53 117.7(12) . . ?
C49 N21 Co2 120.4(10) . . ?
C53 N21 Co2 121.8(9) . . ?
C65 N22 C61 116.6(11) . . ?
C65 N22 Co2 122.1(9) . . ?
C61 N22 Co2 121.1(8) . . ?
C44 N23 C48 117.7(12) . . ?
C44 N23 Co2 121.2(9) . . ?
C48 N23 Co2 120.7(10) . . ?
C7 N24 Co2 169.9(11) . . ?
N4 C1 Re1 171.0(10) . . ?
N26 C2 Re1 177.6(12) . . ?
N11 C3 Re1 177.9(11) . . ?
N15 C4 Re1 176.9(11) . . ?
N25 C5 Re1 177.5(12) . . ?
N27 C6 Re1 177.3(12) . . ?
N24 C7 Re1 175.8(10) . . ?
C9 C8 N5 124.5(15) . . ?
C9 C8 H8A 117.7 . . ?
N5 C8 H8A 117.7 . . ?
C8 C9 C10 119.4(17) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C11 C10 C9 117.1(18) . . ?
C11 C10 H10A 121.4 . . ?
C9 C10 H10A 121.4 . . ?
C10 C11 C12 126.8(17) . . ?
C10 C11 H11A 116.6 . . ?
C12 C11 H11A 116.6 . . ?
C11 C12 N5 115.4(14) . . ?
C11 C12 C13 128.6(14) . . ?
N5 C12 C13 115.8(13) . . ?
C20 C13 C12 112.5(13) . . ?
C20 C13 C14 111.7(14) . . ?
C12 C13 C14 107.1(13) . . ?
C20 C13 C15 108.3(13) . . ?
C12 C13 C15 107.9(12) . . ?
C14 C13 C15 109.2(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N3 C15 C16 120.3(15) . . ?
N3 C15 C13 116.8(13) . . ?
C16 C15 C13 122.8(14) . . ?
C17 C16 C15 120.1(17) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 122.3(18) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C17 C18 C19 115.4(17) . . ?
C17 C18 H18A 122.3 . . ?
C19 C18 H18A 122.3 . . ?
N3 C19 C18 123.0(15) . . ?
N3 C19 H19A 118.5 . . ?
C18 C19 H19A 118.5 . . ?
N6 C20 C21 116.4(15) . . ?
N6 C20 C13 122.5(15) . . ?
C21 C20 C13 121.1(15) . . ?
C22 C21 C20 121.5(17) . . ?
C22 C21 H21A 119.3 . . ?
C20 C21 H21A 119.3 . . ?
C21 C22 C23 123.2(18) . . ?
C21 C22 H22A 118.4 . . ?
C23 C22 H22A 118.4 . . ?
C24 C23 C22 113.3(15) . . ?
C24 C23 H23A 123.4 . . ?
C22 C23 H23A 123.4 . . ?
N6 C24 C23 122.6(13) . . ?
N6 C24 C25 118.9(12) . . ?
C23 C24 C25 118.3(13) . . ?
C32 C25 C27 108.9(11) . . ?
C32 C25 C24 111.1(11) . . ?
C27 C25 C24 109.7(11) . . ?
C32 C25 C26 109.1(11) . . ?
C27 C25 C26 109.3(11) . . ?
C24 C25 C26 108.7(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C27 C28 120.6(12) . . ?
N1 C27 C25 118.4(12) . . ?
C28 C27 C25 121.0(12) . . ?
C29 C28 C27 118.3(13) . . ?
C29 C28 H28A 120.8 . . ?
C27 C28 H28A 120.8 . . ?
C30 C29 C28 120.5(14) . . ?
C30 C29 H29A 119.8 . . ?
C28 C29 H29A 119.8 . . ?
C29 C30 C31 116.9(13) . . ?
C29 C30 H30A 121.5 . . ?
C31 C30 H30A 121.5 . . ?
N1 C31 C30 123.8(13) . . ?
N1 C31 H31A 118.1 . . ?
C30 C31 H31A 118.1 . . ?
N2 C32 C33 120.5(14) . . ?
N2 C32 C25 116.8(12) . . ?
C33 C32 C25 122.6(14) . . ?
C34 C33 C32 118.3(16) . . ?
C34 C33 H33A 120.9 . . ?
C32 C33 H33A 120.9 . . ?
C35 C34 C33 121.1(18) . . ?
C35 C34 H34A 119.4 . . ?
C33 C34 H34A 119.4 . . ?
C34 C35 C36 118.5(17) . . ?
C34 C35 H35A 120.8 . . ?
C36 C35 H35A 120.8 . . ?
N2 C36 C35 122.6(15) . . ?
N2 C36 H36A 118.7 . . ?
C35 C36 H36A 118.7 . . ?
N20 C37 C38 121.0(14) . . ?
N20 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C39 C38 C37 121.6(15) . . ?
C39 C38 H38A 119.2 . . ?
C37 C38 H38A 119.2 . . ?
C38 C39 C40 117.3(15) . . ?
C38 C39 H39A 121.3 . . ?
C40 C39 H39A 121.3 . . ?
C39 C40 C41 119.6(15) . . ?
C39 C40 H40A 120.2 . . ?
C41 C40 H40A 120.2 . . ?
N20 C41 C40 120.1(13) . . ?
N20 C41 C42 120.8(12) . . ?
C40 C41 C42 119.0(13) . . ?
C43 C42 C49 115.5(13) . . ?
C43 C42 C41 113.0(12) . . ?
C49 C42 C41 108.5(12) . . ?
C43 C42 C44 111.3(12) . . ?
C49 C42 C44 104.8(11) . . ?
C41 C42 C44 102.7(11) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N23 C44 C45 125.4(14) . . ?
N23 C44 C42 116.5(12) . . ?
C45 C44 C42 118.1(13) . . ?
C44 C45 C46 114.9(15) . . ?
C44 C45 H45A 122.5 . . ?
C46 C45 H45A 122.5 . . ?
C47 C46 C45 117.8(16) . . ?
C47 C46 H46A 121.1 . . ?
C45 C46 H46A 121.1 . . ?
C46 C47 C48 125.0(16) . . ?
C46 C47 H47A 117.5 . . ?
C48 C47 H47A 117.5 . . ?
N23 C48 C47 118.4(14) . . ?
N23 C48 H48A 120.8 . . ?
C47 C48 H48A 120.8 . . ?
N21 C49 C50 122.2(15) . . ?
N21 C49 C42 120.6(14) . . ?
C50 C49 C42 117.1(15) . . ?
C49 C50 C51 119.9(19) . . ?
C49 C50 H50A 120.0 . . ?
C51 C50 H50A 120.0 . . ?
C52 C51 C50 118.3(19) . . ?
C52 C51 H51A 120.8 . . ?
C50 C51 H51A 120.8 . . ?
C51 C52 C53 120.7(17) . . ?
C51 C52 H52A 119.7 . . ?
C53 C52 H52A 119.7 . . ?
C52 C53 N21 120.8(13) . . ?
C52 C53 C54 124.1(13) . . ?
N21 C53 C54 114.6(11) . . ?
C53 C54 C56 110.3(11) . . ?
C53 C54 C55 107.6(11) . . ?
C56 C54 C55 112.2(11) . . ?
C53 C54 C61 111.0(10) . . ?
C56 C54 C61 105.3(10) . . ?
C55 C54 C61 110.6(11) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C57 C56 N19 126.3(13) . . ?
C57 C56 C54 118.3(12) . . ?
N19 C56 C54 115.2(11) . . ?
C56 C57 C58 118.4(15) . . ?
C56 C57 H57A 120.8 . . ?
C58 C57 H57A 120.8 . . ?
C57 C58 C59 120.7(16) . . ?
C57 C58 H58A 119.7 . . ?
C59 C58 H58A 119.7 . . ?
C58 C59 C60 113.8(15) . . ?
C58 C59 H59A 123.1 . . ?
C60 C59 H59A 123.1 . . ?
N19 C60 C59 126.9(14) . . ?
N19 C60 H60A 116.6 . . ?
C59 C60 H60A 116.6 . . ?
C62 C61 N22 122.7(12) . . ?
C62 C61 C54 122.2(11) . . ?
N22 C61 C54 114.7(11) . . ?
C61 C62 C63 120.3(13) . . ?
C61 C62 H62A 119.8 . . ?
C63 C62 H62A 119.8 . . ?
C64 C63 C62 117.1(12) . . ?
C64 C63 H63A 121.5 . . ?
C62 C63 H63A 121.5 . . ?
C63 C64 C65 120.2(13) . . ?
C63 C64 H64A 119.9 . . ?
C65 C64 H64A 119.9 . . ?
N22 C65 C64 122.9(13) . . ?
N22 C65 H65A 118.6 . . ?
C64 C65 H65A 118.6 . . ?
C67 C66 N16 123.6(14) . . ?
C67 C66 H66A 118.2 . . ?
N16 C66 H66A 118.2 . . ?
C66 C67 C68 120.1(15) . . ?
C66 C67 H67A 119.9 . . ?
C68 C67 H67A 119.9 . . ?
C67 C68 C69 117.8(15) . . ?
C67 C68 H68A 121.1 . . ?
C69 C68 H68A 121.1 . . ?
C70 C69 C68 116.1(15) . . ?
C70 C69 H69A 122.0 . . ?
C68 C69 H69A 122.0 . . ?
N16 C70 C69 125.0(14) . . ?
N16 C70 C71 115.4(12) . . ?
C69 C70 C71 119.6(13) . . ?
C73 C71 C78 111.8(12) . . ?
C73 C71 C72 109.1(13) . . ?
C78 C71 C72 110.0(12) . . ?
C73 C71 C70 109.8(12) . . ?
C78 C71 C70 107.5(11) . . ?
C72 C71 C70 108.5(12) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N14 C73 C74 116.7(14) . . ?
N14 C73 C71 118.6(13) . . ?
C74 C73 C71 124.7(14) . . ?
C75 C74 C73 125.7(17) . . ?
C75 C74 H74A 117.1 . . ?
C73 C74 H74A 117.1 . . ?
C74 C75 C76 116.8(18) . . ?
C74 C75 H75A 121.6 . . ?
C76 C75 H75A 121.6 . . ?
C75 C76 C77 118.3(16) . . ?
C75 C76 H76A 120.9 . . ?
C77 C76 H76A 120.9 . . ?
N14 C77 C76 121.3(14) . . ?
N14 C77 H77A 119.3 . . ?
C76 C77 H77A 119.3 . . ?
N17 C78 C79 119.8(13) . . ?
N17 C78 C71 118.5(12) . . ?
C79 C78 C71 121.4(13) . . ?
C80 C79 C78 120.4(15) . . ?
C80 C79 H79A 119.8 . . ?
C78 C79 H79A 119.8 . . ?
C79 C80 C81 118.7(16) . . ?
C79 C80 H80A 120.6 . . ?
C81 C80 H80A 120.6 . . ?
C80 C81 C82 119.8(15) . . ?
C80 C81 H81A 120.1 . . ?
C82 C81 H81A 120.1 . . ?
N17 C82 C81 120.2(13) . . ?
N17 C82 C83 121.4(12) . . ?
C81 C82 C83 118.4(13) . . ?
C84 C83 C82 111.3(12) . . ?
C84 C83 C89 110.5(11) . . ?
C82 C83 C89 110.6(11) . . ?
C84 C83 C90 109.7(12) . . ?
C82 C83 C90 107.8(11) . . ?
C89 C83 C90 106.9(11) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C89 120.3(15) . . ?
C86 C85 H85A 119.9 . . ?
C89 C85 H85A 119.9 . . ?
C85 C86 C87 122.0(17) . . ?
C85 C86 H86A 119.0 . . ?
C87 C86 H86A 119.0 . . ?
C86 C87 C88 119.0(16) . . ?
C86 C87 H87A 120.5 . . ?
C88 C87 H87A 120.5 . . ?
N18 C88 C87 115.3(15) . . ?
N18 C88 H88A 122.3 . . ?
C87 C88 H88A 122.3 . . ?
N18 C89 C85 119.4(13) . . ?
N18 C89 C83 118.8(11) . . ?
C85 C89 C83 121.8(12) . . ?
N13 C90 C91 122.4(13) . . ?
N13 C90 C83 116.0(11) . . ?
C91 C90 C83 121.5(12) . . ?
C92 C91 C90 118.3(14) . . ?
C92 C91 H91A 120.8 . . ?
C90 C91 H91A 120.8 . . ?
C93 C92 C91 120.0(16) . . ?
C93 C92 H92A 120.0 . . ?
C91 C92 H92A 120.0 . . ?
C92 C93 C94 119.5(14) . . ?
C92 C93 H93A 120.3 . . ?
C94 C93 H93A 120.3 . . ?
N13 C94 C93 120.7(14) . . ?
N13 C94 H94A 119.7 . . ?
C93 C94 H94A 119.7 . . ?
N7 C95 C96 119.1(17) . . ?
N7 C95 H95A 120.4 . . ?
C96 C95 H95A 120.4 . . ?
C97 C96 C95 124(2) . . ?
C97 C96 H96A 118.2 . . ?
C95 C96 H96A 118.2 . . ?
C96 C97 C98 119(2) . . ?
C96 C97 H97A 120.4 . . ?
C98 C97 H97A 120.4 . . ?
C99 C98 C97 113.8(17) . . ?
C99 C98 H98A 123.1 . . ?
C97 C98 H98A 123.1 . . ?
N7 C99 C98 124.4(16) . . ?
N7 C99 C100 117.5(14) . . ?
C98 C99 C100 117.9(15) . . ?
C102 C100 C101 113.7(14) . . ?
C102 C100 C107 112.1(14) . . ?
C101 C100 C107 109.0(13) . . ?
C102 C100 C99 107.2(14) . . ?
C101 C100 C99 107.6(14) . . ?
C107 C100 C99 107.0(13) . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C101 H10D 109.5 . . ?
H10B C101 H10D 109.5 . . ?
H10C C101 H10D 109.5 . . ?
N12 C102 C103 116.6(16) . . ?
N12 C102 C100 118.9(15) . . ?
C103 C102 C100 124.3(16) . . ?
C104 C103 C102 120.8(19) . . ?
C104 C103 H10E 119.6 . . ?
C102 C103 H10E 119.6 . . ?
C105 C104 C103 124.2(19) . . ?
C105 C104 H10F 117.9 . . ?
C103 C104 H10F 117.9 . . ?
C104 C105 C106 117.3(16) . . ?
C104 C105 H10G 121.4 . . ?
C106 C105 H10G 121.4 . . ?
N12 C106 C105 119.6(13) . . ?
N12 C106 H10H 120.2 . . ?
C105 C106 H10H 120.2 . . ?
N10 C107 C108 124.3(15) . . ?
N10 C107 C100 116.7(14) . . ?
C108 C107 C100 118.4(15) . . ?
C109 C108 C107 116.6(16) . . ?
C109 C108 H10I 121.7 . . ?
C107 C108 H10I 121.7 . . ?
C108 C109 C110 121.4(17) . . ?
C108 C109 H10J 119.3 . . ?
C110 C109 H10J 119.3 . . ?
C109 C110 C111 118.8(14) . . ?
C109 C110 H11B 120.6 . . ?
C111 C110 H11B 120.6 . . ?
N10 C111 C110 119.2(12) . . ?
N10 C111 C112 120.5(12) . . ?
C110 C111 C112 120.2(12) . . ?
C111 C112 C113 111.6(11) . . ?
C111 C112 C114 112.4(11) . . ?
C113 C112 C114 110.1(11) . . ?
C111 C112 C119 108.7(11) . . ?
C113 C112 C119 106.6(11) . . ?
C114 C112 C119 107.1(10) . . ?
C112 C113 H11C 109.5 . . ?
C112 C113 H11D 109.5 . . ?
H11C C113 H11D 109.5 . . ?
C112 C113 H11E 109.5 . . ?
H11C C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C115 C114 N8 119.3(11) . . ?
C115 C114 C112 124.6(11) . . ?
N8 C114 C112 116.0(10) . . ?
C116 C115 C114 122.9(14) . . ?
C116 C115 H11F 118.5 . . ?
C114 C115 H11F 118.5 . . ?
C115 C116 C117 118.3(14) . . ?
C115 C116 H11G 120.8 . . ?
C117 C116 H11G 120.8 . . ?
C118 C117 C116 118.0(14) . . ?
C118 C117 H11H 121.0 . . ?
C116 C117 H11H 121.0 . . ?
N8 C118 C117 123.7(13) . . ?
N8 C118 H11I 118.2 . . ?
C117 C118 H11I 118.2 . . ?
N9 C119 C120 121.8(12) . . ?
N9 C119 C112 116.6(11) . . ?
C120 C119 C112 121.4(12) . . ?
C121 C120 C119 119.7(14) . . ?
C121 C120 H12A 120.2 . . ?
C119 C120 H12A 120.2 . . ?
C120 C121 C122 119.9(17) . . ?
C120 C121 H12B 120.1 . . ?
C122 C121 H12B 120.1 . . ?
C123 C122 C121 115.5(17) . . ?
C123 C122 H12C 122.3 . . ?
C121 C122 H12C 122.3 . . ?
N9 C123 C122 126.1(17) . . ?
N9 C123 H12D 116.9 . . ?
C122 C123 H12D 116.9 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 C4 2.070(12) . ?
Re1 C3 2.077(12) . ?
Re1 C6 2.077(13) . ?
Re1 C2 2.080(13) . ?
Re1 C1 2.083(12) . ?
Re1 C7 2.089(11) . ?
Re1 C5 2.128(13) . ?
Co1 N4 2.091(11) . ?
Co1 N5 2.114(11) . ?
Co1 N6 2.126(12) . ?
Co1 N2 2.128(11) . ?
Co1 N3 2.159(13) . ?
Co1 N1 2.174(11) . ?
Co2 N24 1.821(11) . ?
Co2 N19 1.933(12) . ?
Co2 N21 1.934(11) . ?
Co2 N22 1.959(10) . ?
Co2 N23 1.967(12) . ?
Co2 N20 1.985(11) . ?
Co3 N15 2.091(11) . ?
Co3 N16 2.121(11) . ?
Co3 N13 2.133(12) . ?
Co3 N17 2.151(10) . ?
Co3 N18 2.170(11) . ?
Co3 N14 2.184(11) . ?
Co4 N11 1.982(11) . ?
Co4 N10 2.051(11) . ?
Co4 N8 2.095(10) . ?
Co4 N9 2.103(10) . ?
Co4 N7 2.111(11) . ?
Co4 N12 2.111(12) . ?
P1 F1 1.450(10) . ?
P1 F5 1.477(9) . ?
P1 F6 1.480(10) . ?
P1 F4 1.521(11) . ?
P1 F3 1.531(10) . ?
P1 F2 1.561(9) . ?
P2 F11 1.544(8) . ?
P2 F10 1.556(9) . ?
P2 F8 1.565(8) . ?
P2 F9 1.595(8) . ?
P2 F7 1.600(8) . ?
P2 F12 1.609(9) . ?
P3 F15 1.569(13) . ?
P3 F18 1.577(12) . ?
P3 F17 1.597(12) . ?
P3 F14 1.599(11) . ?
P3 F13 1.615(12) . ?
P3 F16 1.633(12) . ?
P4 F23 1.548(11) . ?
P4 F22 1.551(11) . ?
P4 F21 1.555(12) . ?
P4 F24 1.569(11) . ?
P4 F20 1.583(11) . ?
P4 F19 1.593(11) . ?
P5 F33 1.571(15) 2_554 ?
P5 F33 1.571(15) . ?
P5 F32 1.578(15) 2_554 ?
P5 F32 1.578(15) . ?
P5 F31 1.578(11) 2_554 ?
P5 F31 1.578(11) . ?
P6 F30 1.498(15) . ?
P6 F26 1.500(15) . ?
P6 F27 1.506(15) . ?
P6 F29 1.520(15) . ?
P6 F28 1.525(14) . ?
P6 F25 1.548(14) . ?
N1 C31 1.328(16) . ?
N1 C27 1.334(16) . ?
N2 C36 1.332(17) . ?
N2 C32 1.366(17) . ?
N3 C15 1.340(18) . ?
N3 C19 1.363(18) . ?
N4 C1 1.128(13) . ?
N5 C8 1.371(17) . ?
N5 C12 1.454(18) . ?
N6 C24 1.347(17) . ?
N6 C20 1.359(19) . ?
N7 C99 1.338(19) . ?
N7 C95 1.364(19) . ?
N8 C118 1.358(16) . ?
N8 C114 1.389(15) . ?
N9 C119 1.322(15) . ?
N9 C123 1.334(19) . ?
N10 C107 1.335(18) . ?
N10 C111 1.378(16) . ?
N11 C3 1.163(14) . ?
N12 C102 1.357(19) . ?
N12 C106 1.432(16) . ?
N13 C90 1.315(16) . ?
N13 C94 1.345(17) . ?
N14 C77 1.286(16) . ?
N14 C73 1.357(17) . ?
N15 C4 1.145(14) . ?
N16 C70 1.345(16) . ?
N16 C66 1.368(16) . ?
N17 C82 1.318(16) . ?
N17 C78 1.325(17) . ?
N18 C89 1.308(15) . ?
N18 C88 1.378(18) . ?
N19 C60 1.353(17) . ?
N19 C56 1.376(16) . ?
N20 C41 1.312(16) . ?
N20 C37 1.365(16) . ?
N21 C49 1.305(17) . ?
N21 C53 1.402(16) . ?
N22 C65 1.317(17) . ?
N22 C61 1.370(15) . ?
N23 C44 1.331(17) . ?
N23 C48 1.353(17) . ?
N24 C7 1.193(14) . ?
N25 C5 1.127(15) . ?
N26 C2 1.212(15) . ?
N27 C6 1.184(15) . ?
C8 C9 1.36(2) . ?
C8 H8A 0.9500 . ?
C9 C10 1.42(2) . ?
C9 H9A 0.9500 . ?
C10 C11 1.30(2) . ?
C10 H10A 0.9500 . ?
C11 C12 1.42(2) . ?
C11 H11A 0.9500 . ?
C12 C13 1.51(2) . ?
C13 C20 1.49(2) . ?
C13 C14 1.55(2) . ?
C13 C15 1.56(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.39(2) . ?
C16 C17 1.35(2) . ?
C16 H16A 0.9500 . ?
C17 C18 1.37(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.42(2) . ?
C18 H18A 0.9500 . ?
C19 H19A 0.9500 . ?
C20 C21 1.44(2) . ?
C21 C22 1.32(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.43(2) . ?
C22 H22A 0.9500 . ?
C23 C24 1.43(2) . ?
C23 H23A 0.9500 . ?
C24 C25 1.547(19) . ?
C25 C32 1.531(19) . ?
C25 C27 1.531(19) . ?
C25 C26 1.576(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.431(18) . ?
C28 C29 1.389(18) . ?
C28 H28A 0.9500 . ?
C29 C30 1.385(18) . ?
C29 H29A 0.9500 . ?
C30 C31 1.401(18) . ?
C30 H30A 0.9500 . ?
C31 H31A 0.9500 . ?
C32 C33 1.40(2) . ?
C33 C34 1.37(2) . ?
C33 H33A 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34A 0.9500 . ?
C35 C36 1.37(2) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C37 C38 1.383(19) . ?
C37 H37A 0.9500 . ?
C38 C39 1.343(19) . ?
C38 H38A 0.9500 . ?
C39 C40 1.40(2) . ?
C39 H39A 0.9500 . ?
C40 C41 1.44(2) . ?
C40 H40A 0.9500 . ?
C41 C42 1.53(2) . ?
C42 C43 1.52(2) . ?
C42 C49 1.53(2) . ?
C42 C44 1.63(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.39(2) . ?
C45 C46 1.45(2) . ?
C45 H45A 0.9500 . ?
C46 C47 1.29(2) . ?
C46 H46A 0.9500 . ?
C47 C48 1.397(19) . ?
C47 H47A 0.9500 . ?
C48 H48A 0.9500 . ?
C49 C50 1.38(2) . ?
C50 C51 1.38(2) . ?
C50 H50A 0.9500 . ?
C51 C52 1.34(2) . ?
C51 H51A 0.9500 . ?
C52 C53 1.366(19) . ?
C52 H52A 0.9500 . ?
C53 C54 1.502(18) . ?
C54 C56 1.518(17) . ?
C54 C55 1.538(18) . ?
C54 C61 1.588(18) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.344(19) . ?
C57 C58 1.40(2) . ?
C57 H57A 0.9500 . ?
C58 C59 1.42(2) . ?
C58 H58A 0.9500 . ?
C59 C60 1.43(2) . ?
C59 H59A 0.9500 . ?
C60 H60A 0.9500 . ?
C61 C62 1.369(18) . ?
C62 C63 1.391(18) . ?
C62 H62A 0.9500 . ?
C63 C64 1.358(17) . ?
C63 H63A 0.9500 . ?
C64 C65 1.414(18) . ?
C64 H64A 0.9500 . ?
C65 H65A 0.9500 . ?
C66 C67 1.308(19) . ?
C66 H66A 0.9500 . ?
C67 C68 1.41(2) . ?
C67 H67A 0.9500 . ?
C68 C69 1.44(2) . ?
C68 H68A 0.9500 . ?
C69 C70 1.36(2) . ?
C69 H69A 0.9500 . ?
C70 C71 1.593(19) . ?
C71 C73 1.52(2) . ?
C71 C78 1.54(2) . ?
C71 C72 1.56(2) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.38(2) . ?
C74 C75 1.30(2) . ?
C74 H74A 0.9500 . ?
C75 C76 1.38(2) . ?
C75 H75A 0.9500 . ?
C76 C77 1.44(2) . ?
C76 H76A 0.9500 . ?
C77 H77A 0.9500 . ?
C78 C79 1.416(19) . ?
C79 C80 1.332(19) . ?
C79 H79A 0.9500 . ?
C80 C81 1.37(2) . ?
C80 H80A 0.9500 . ?
C81 C82 1.41(2) . ?
C81 H81A 0.9500 . ?
C82 C83 1.531(19) . ?
C83 C84 1.513(19) . ?
C83 C89 1.563(18) . ?
C83 C90 1.603(19) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.32(2) . ?
C85 C89 1.393(19) . ?
C85 H85A 0.9500 . ?
C86 C87 1.35(2) . ?
C86 H86A 0.9500 . ?
C87 C88 1.45(2) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C90 C91 1.404(18) . ?
C91 C92 1.36(2) . ?
C91 H91A 0.9500 . ?
C92 C93 1.338(19) . ?
C92 H92A 0.9500 . ?
C93 C94 1.409(19) . ?
C93 H93A 0.9500 . ?
C94 H94A 0.9500 . ?
C95 C96 1.42(2) . ?
C95 H95A 0.9500 . ?
C96 C97 1.22(2) . ?
C96 H96A 0.9500 . ?
C97 C98 1.55(3) . ?
C97 H97A 0.9500 . ?
C98 C99 1.36(2) . ?
C98 H98A 0.9500 . ?
C99 C100 1.60(2) . ?
C100 C102 1.50(2) . ?
C100 C101 1.50(2) . ?
C100 C107 1.58(2) . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C102 C103 1.46(2) . ?
C103 C104 1.34(2) . ?
C103 H10E 0.9500 . ?
C104 C105 1.34(2) . ?
C104 H10F 0.9500 . ?
C105 C106 1.433(19) . ?
C105 H10G 0.9500 . ?
C106 H10H 0.9500 . ?
C107 C108 1.39(2) . ?
C108 C109 1.38(2) . ?
C108 H10I 0.9500 . ?
C109 C110 1.40(2) . ?
C109 H10J 0.9500 . ?
C110 C111 1.417(18) . ?
C110 H11B 0.9500 . ?
C111 C112 1.478(18) . ?
C112 C113 1.533(18) . ?
C112 C114 1.546(17) . ?
C112 C119 1.574(18) . ?
C113 H11C 0.9800 . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C114 C115 1.369(17) . ?
C115 C116 1.339(19) . ?
C115 H11F 0.9500 . ?
C116 C117 1.42(2) . ?
C116 H11G 0.9500 . ?
C117 C118 1.359(18) . ?
C117 H11H 0.9500 . ?
C118 H11I 0.9500 . ?
C119 C120 1.392(18) . ?
C120 C121 1.35(2) . ?
C120 H12A 0.9500 . ?
C121 C122 1.40(2) . ?
C121 H12B 0.9500 . ?
C122 C123 1.37(2) . ?
C122 H12C 0.9500 . ?
C123 H12D 0.9500 . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.433 0.533 0.053 83 36 ' '
2 0.933 0.033 0.053 83 36 ' '
3 0.282 0.209 0.250 5103 1566 ' '
4 0.337 0.058 0.057 15 5 ' '
5 0.837 0.558 0.057 15 5 ' '
6 0.067 0.033 0.447 83 37 ' '
7 0.567 0.533 0.447 83 37 ' '
8 0.163 0.558 0.443 15 8 ' '
9 0.663 0.058 0.443 15 8 ' '
10 0.433 0.467 0.553 83 36 ' '
11 0.933 0.967 0.553 83 36 ' '
12 0.282 0.789 0.750 5103 1573 ' '
13 0.337 0.942 0.557 15 6 ' '
14 0.837 0.442 0.557 15 6 ' '
15 0.067 -0.033 0.947 83 38 ' '
16 0.567 0.467 0.947 83 38 ' '
17 0.163 0.442 0.943 15 9 ' '
18 0.663 0.942 0.943 15 9 ' '
