#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:26:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179246 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/66/4316604.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_4316604
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 Cu4 N27 Re, 4 (F6 P)'
_chemical_formula_sum            'C123 H100 Cu4 F24 N27 P4 Re'
_chemical_formula_weight         2976.539
_chemical_name_common            '[(PY5Me2)4Cu4Re(CN)7](PF6)4'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.0980(10)
_cell_angle_beta                 97.2190(10)
_cell_angle_gamma                110.3760(10)
_cell_formula_units_Z            2
_cell_length_a                   18.7657(10)
_cell_length_b                   19.3343(10)
_cell_length_c                   22.5562(12)
_cell_measurement_reflns_used    9700
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.488
_cell_volume                     6722.5(6)
_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      141(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'φ and 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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.0939
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            70338
_diffrn_reflns_theta_full        25.41
_diffrn_reflns_theta_max         25.41
_diffrn_reflns_theta_min         1.03
_exptl_absorpt_coefficient_mu    1.679
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6368
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.542
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3126
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
;
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1648
_refine_ls_number_reflns         24454
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.921
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0503
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0542P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                16479
_reflns_number_total             24454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101132z_si_002_1.cif
_cod_data_source_block           Cu4Re
_cod_depositor_comments
;
The following automatic conversions were performed:

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

'_exptl_absorpt_correction_type' value 'multi scan'
changed to 'multi-scan' 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 
;
_cod_database_code               4316604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.292631(12) 0.380762(13) 1.278768(10) 0.02363(6) Uani 1 1 d . . .
P1 P 1.05292(8) 1.12829(9) 0.70721(8) 0.0354(4) Uani 1 1 d . . .
P2 P 1.24828(10) 0.76493(11) 0.75907(9) 0.0555(5) Uani 1 1 d . . .
P3 P 1.16267(12) 0.62730(15) 0.98412(12) 0.0757(7) Uani 1 1 d . . .
P4 P 0.72082(13) 0.00565(13) 0.44047(12) 0.0705(6) Uani 1 1 d . . .
F1 F 0.99681(18) 1.1467(2) 0.75355(17) 0.0495(9) Uani 1 1 d . . .
F2 F 1.10824(18) 1.1098(2) 0.66046(16) 0.0487(9) Uani 1 1 d . . .
F3 F 1.0051(2) 1.0306(2) 0.68215(19) 0.0605(10) Uani 1 1 d . . .
F4 F 0.99242(18) 1.1184(2) 0.64484(16) 0.0498(9) Uani 1 1 d . . .
F5 F 1.0993(2) 1.2261(2) 0.73101(17) 0.0614(10) Uani 1 1 d . . .
F6 F 1.1134(2) 1.1375(3) 0.76831(18) 0.0753(13) Uani 1 1 d . . .
F7 F 1.2518(2) 0.6888(2) 0.76939(18) 0.0652(11) Uani 1 1 d . . .
F8 F 1.1863(2) 0.7690(3) 0.8011(2) 0.0865(15) Uani 1 1 d . . .
F9 F 1.1754(2) 0.7010(2) 0.6913(2) 0.0801(14) Uani 1 1 d . . .
F10 F 1.2455(2) 0.8420(2) 0.7498(2) 0.0775(13) Uani 1 1 d . . .
F11 F 1.3091(2) 0.7598(2) 0.71587(18) 0.0665(11) Uani 1 1 d . . .
F12 F 1.3203(2) 0.8278(2) 0.82659(18) 0.0738(13) Uani 1 1 d . . .
F13 F 1.1063(3) 0.6457(3) 0.9399(2) 0.1031(16) Uani 1 1 d . . .
F14 F 1.2176(3) 0.6080(4) 1.0269(3) 0.141(2) Uani 1 1 d . . .
F15 F 1.1813(4) 0.7105(4) 1.0422(3) 0.163(3) Uani 1 1 d . . .
F16 F 1.2301(4) 0.6585(4) 0.9560(5) 0.196(4) Uani 1 1 d . . .
F17 F 1.1389(4) 0.5384(4) 0.9260(4) 0.176(3) Uani 1 1 d . . .
F18 F 1.0891(4) 0.5833(5) 1.0048(4) 0.179(3) Uani 1 1 d . . .
F19 F 0.6834(4) -0.0682(3) 0.4575(3) 0.139(2) Uani 1 1 d . . .
F20 F 0.7550(4) 0.0747(4) 0.4193(4) 0.156(3) Uani 1 1 d . . .
F21 F 0.6368(4) -0.0036(6) 0.4154(5) 0.195(4) Uani 1 1 d . . .
F22 F 0.7113(8) -0.0530(4) 0.3713(4) 0.278(6) Uani 1 1 d . . .
F23 F 0.8011(4) 0.0165(8) 0.4692(6) 0.293(7) Uani 1 1 d . . .
F24 F 0.7220(5) 0.0608(4) 0.5103(4) 0.227(4) Uani 1 1 d . . .
N1 N 0.1868(2) 0.1894(3) 1.4192(2) 0.0311(11) Uani 1 1 d . . .
N2 N 0.0499(2) 0.2170(2) 1.3994(2) 0.0253(10) Uani 1 1 d . . .
N3 N 0.2716(2) 0.3962(3) 1.4935(2) 0.0308(10) Uani 1 1 d . . .
N4 N 0.1480(2) 0.3111(3) 1.5278(2) 0.0255(10) Uani 1 1 d . . .
N5 N 0.1795(2) 0.3074(3) 1.3572(2) 0.0270(10) Uani 1 1 d . . .
N6 N 0.0638(3) 0.4159(3) 1.5108(2) 0.0389(12) Uani 1 1 d . . .
N7 N 0.1561(2) -0.0347(3) 1.0308(2) 0.0314(11) Uani 1 1 d . . .
N8 N 0.1377(2) 0.0738(3) 1.1467(2) 0.0296(10) Uani 1 1 d . . .
N9 N 0.1478(2) 0.1066(3) 1.0119(2) 0.0325(11) Uani 1 1 d . . .
N10 N 0.2909(2) 0.0845(3) 1.0393(2) 0.0318(11) Uani 1 1 d . . .
N11 N 0.2694(2) 0.2077(3) 1.1556(2) 0.0296(11) Uani 1 1 d . . .
N12 N 0.2942(3) -0.0378(3) 1.1263(3) 0.0551(15) Uani 1 1 d . . .
N13 N 0.4820(3) 0.4137(3) 1.0219(2) 0.0399(12) Uani 1 1 d . . .
N14 N 0.5831(3) 0.6096(3) 1.2888(2) 0.0355(11) Uani 1 1 d . . .
N15 N 0.4104(2) 0.4634(3) 1.2077(2) 0.0302(11) Uani 1 1 d . . .
N16 N 0.4905(2) 0.5827(3) 1.1636(2) 0.0348(11) Uani 1 1 d . . .
N17 N 0.6082(2) 0.5302(3) 1.1564(2) 0.0323(11) Uani 1 1 d . . .
N18 N 0.5294(2) 0.4053(3) 1.1955(2) 0.0312(11) Uani 1 1 d . . .
N19 N 0.1018(2) 0.5590(3) 1.3003(2) 0.0337(11) Uani 1 1 d . . .
N20 N 0.2403(2) 0.5309(3) 1.3148(2) 0.0375(12) Uani 1 1 d . . .
N21 N 0.2226(3) 0.6703(3) 1.4305(2) 0.0439(13) Uani 1 1 d . . .
N22 N 0.1934(2) 0.7149(3) 1.3204(2) 0.0345(11) Uani 1 1 d . . .
N23 N 0.3335(3) 0.6911(3) 1.3305(3) 0.0470(14) Uani 1 1 d . . .
N24 N 0.1477(3) 0.6010(3) 1.1645(3) 0.0553(15) Uani 1 1 d . . .
N25 N 0.1221(3) 0.3137(3) 1.1690(2) 0.0382(12) Uani 1 1 d . . .
N26 N 0.4001(2) 0.3111(3) 1.3429(2) 0.0333(11) Uani 1 1 d . . .
N27 N 0.4189(3) 0.5446(3) 1.4189(2) 0.0434(13) Uani 1 1 d . . .
C1 C 0.0053(4) 0.4080(4) 1.4640(3) 0.0480(17) Uani 1 1 d . . .
H1A H -0.0476 0.3874 1.4664 0.058 Uiso 1 1 calc R . .
C2 C 0.0178(4) 0.4279(4) 1.4133(3) 0.0494(17) Uani 1 1 d . . .
H2A H -0.0258 0.4202 1.3809 0.059 Uiso 1 1 calc R . .
C3 C 0.0945(4) 0.4593(4) 1.4095(3) 0.0485(16) Uani 1 1 d . . .
H3A H 0.1050 0.4746 1.3751 0.058 Uiso 1 1 calc R . .
C4 C 0.1555(3) 0.4679(3) 1.4571(3) 0.0383(14) Uani 1 1 d . . .
H4A H 0.2089 0.4887 1.4559 0.046 Uiso 1 1 calc R . .
C5 C 0.1373(3) 0.4456(3) 1.5069(3) 0.0356(14) Uani 1 1 d . . .
C6 C 0.2032(3) 0.4608(3) 1.5652(3) 0.0333(13) Uani 1 1 d . . .
C7 C 0.2792(3) 0.4646(3) 1.5470(3) 0.0337(13) Uani 1 1 d . . .
C8 C 0.3535(4) 0.5322(4) 1.5841(3) 0.0500(17) Uani 1 1 d . . .
H8A H 0.3582 0.5824 1.6195 0.060 Uiso 1 1 calc R . .
C9 C 0.4202(3) 0.5250(4) 1.5685(3) 0.0531(18) Uani 1 1 d . . .
H9A H 0.4719 0.5691 1.5949 0.064 Uiso 1 1 calc R . .
C10 C 0.4117(3) 0.4546(4) 1.5151(3) 0.0449(16) Uani 1 1 d . . .
H10A H 0.4573 0.4487 1.5045 0.054 Uiso 1 1 calc R . .
C11 C 0.3362(3) 0.3916(4) 1.4764(3) 0.0375(14) Uani 1 1 d . . .
H11B H 0.3300 0.3443 1.4371 0.045 Uiso 1 1 calc R . .
C12 C 0.2175(4) 0.5434(3) 1.6255(3) 0.0478(16) Uani 1 1 d . . .
H12B H 0.2596 0.5568 1.6643 0.072 Uiso 1 1 calc R . .
H12C H 0.1682 0.5374 1.6376 0.072 Uiso 1 1 calc R . .
H12D H 0.2340 0.5884 1.6130 0.072 Uiso 1 1 calc R . .
C13 C 0.1767(3) 0.3875(3) 1.5812(3) 0.0277(12) Uani 1 1 d . . .
C14 C 0.1864(3) 0.3978(3) 1.6465(3) 0.0329(13) Uani 1 1 d . . .
H14A H 0.2080 0.4520 1.6841 0.040 Uiso 1 1 calc R . .
C15 C 0.1639(3) 0.3276(3) 1.6559(3) 0.0347(14) Uani 1 1 d . . .
H15B H 0.1714 0.3332 1.7002 0.042 Uiso 1 1 calc R . .
C16 C 0.1307(3) 0.2497(3) 1.6004(3) 0.0310(13) Uani 1 1 d . . .
H16A H 0.1140 0.2011 1.6063 0.037 Uiso 1 1 calc R . .
C17 C 0.1218(3) 0.2422(3) 1.5363(3) 0.0277(12) Uani 1 1 d . . .
C18 C 0.0813(3) 0.1561(3) 1.4717(3) 0.0288(12) Uani 1 1 d . . .
C19 C 0.0374(3) 0.0890(3) 1.4908(3) 0.0388(14) Uani 1 1 d . . .
H19A H 0.0757 0.0872 1.5232 0.058 Uiso 1 1 calc R . .
H19B H 0.0105 0.0346 1.4501 0.058 Uiso 1 1 calc R . .
H19C H -0.0023 0.1023 1.5113 0.058 Uiso 1 1 calc R . .
C20 C 0.0216(3) 0.1592(3) 1.4196(3) 0.0317(13) Uani 1 1 d . . .
C21 C -0.0592(3) 0.1038(3) 1.3946(3) 0.0374(14) Uani 1 1 d . . .
H21A H -0.0793 0.0627 1.4089 0.045 Uiso 1 1 calc R . .
C22 C -0.1101(3) 0.1097(4) 1.3481(3) 0.0446(16) Uani 1 1 d . . .
H22A H -0.1653 0.0725 1.3305 0.053 Uiso 1 1 calc R . .
C23 C -0.0803(3) 0.1693(4) 1.3280(3) 0.0376(15) Uani 1 1 d . . .
H23A H -0.1144 0.1745 1.2969 0.045 Uiso 1 1 calc R . .
C24 C 0.0004(3) 0.2216(3) 1.3539(2) 0.0315(13) Uani 1 1 d . . .
H24B H 0.0217 0.2621 1.3392 0.038 Uiso 1 1 calc R . .
C25 C 0.1465(3) 0.1381(3) 1.4413(3) 0.0307(13) Uani 1 1 d . . .
C26 C 0.1638(3) 0.0717(3) 1.4376(3) 0.0400(15) Uani 1 1 d . . .
H26A H 0.1357 0.0356 1.4541 0.048 Uiso 1 1 calc R . .
C27 C 0.2226(3) 0.0600(4) 1.4093(3) 0.0444(16) Uani 1 1 d . . .
H27A H 0.2363 0.0165 1.4075 0.053 Uiso 1 1 calc R . .
C28 C 0.2608(4) 0.1104(4) 1.3841(3) 0.0478(17) Uani 1 1 d . . .
H28A H 0.3003 0.1021 1.3636 0.057 Uiso 1 1 calc R . .
C29 C 0.2407(3) 0.1741(4) 1.3889(3) 0.0458(16) Uani 1 1 d . . .
H29A H 0.2660 0.2086 1.3700 0.055 Uiso 1 1 calc R . .
C30 C 0.3736(4) -0.0027(4) 1.1492(4) 0.061(2) Uani 1 1 d . . .
H30A H 0.4012 -0.0313 1.1251 0.073 Uiso 1 1 calc R . .
C31 C 0.4178(4) 0.0736(4) 1.2066(3) 0.0562(19) Uani 1 1 d . . .
H31A H 0.4743 0.0966 1.2228 0.067 Uiso 1 1 calc R . .
C32 C 0.3762(4) 0.1150(4) 1.2392(3) 0.0517(17) Uani 1 1 d . . .
H32A H 0.4042 0.1685 1.2778 0.062 Uiso 1 1 calc R . .
C33 C 0.2947(4) 0.0789(4) 1.2160(3) 0.0419(15) Uani 1 1 d . . .
H33A H 0.2658 0.1066 1.2388 0.050 Uiso 1 1 calc R . .
C34 C 0.2554(3) 0.0034(4) 1.1605(3) 0.0391(15) Uani 1 1 d . . .
C35 C 0.1642(3) -0.0444(3) 1.1363(3) 0.0392(14) Uani 1 1 d . . .
C36 C 0.1431(4) -0.1129(4) 1.1604(3) 0.0579(19) Uani 1 1 d . . .
H36A H 0.0850 -0.1447 1.1465 0.087 Uiso 1 1 calc R . .
H36B H 0.1643 -0.0861 1.2098 0.087 Uiso 1 1 calc R . .
H36C H 0.1668 -0.1508 1.1401 0.087 Uiso 1 1 calc R . .
C37 C 0.1256(3) 0.0136(3) 1.1660(3) 0.0328(13) Uani 1 1 d . . .
C38 C 0.0824(3) 0.0084(3) 1.2106(3) 0.0400(15) Uani 1 1 d . . .
H38A H 0.0739 -0.0342 1.2238 0.048 Uiso 1 1 calc R . .
C39 C 0.0515(3) 0.0659(4) 1.2361(3) 0.0398(15) Uani 1 1 d . . .
H39A H 0.0227 0.0639 1.2676 0.048 Uiso 1 1 calc R . .
C40 C 0.0631(3) 0.1258(3) 1.2151(3) 0.0353(14) Uani 1 1 d . . .
H40A H 0.0421 0.1654 1.2315 0.042 Uiso 1 1 calc R . .
C41 C 0.1052(3) 0.1269(3) 1.1707(3) 0.0326(13) Uani 1 1 d . . .
H41A H 0.1121 0.1676 1.1556 0.039 Uiso 1 1 calc R . .
C42 C 0.1318(3) -0.0860(3) 1.0587(3) 0.0327(13) Uani 1 1 d . . .
C43 C 0.0805(3) -0.1688(4) 1.0185(3) 0.0409(15) Uani 1 1 d . . .
H43A H 0.0644 -0.2049 1.0381 0.049 Uiso 1 1 calc R . .
C44 C 0.0527(3) -0.1995(4) 0.9499(3) 0.0417(16) Uani 1 1 d . . .
H44A H 0.0152 -0.2562 0.9220 0.050 Uiso 1 1 calc R . .
C45 C 0.0797(3) -0.1472(4) 0.9217(3) 0.0407(16) Uani 1 1 d . . .
H45A H 0.0612 -0.1679 0.8742 0.049 Uiso 1 1 calc R . .
C46 C 0.1343(3) -0.0639(3) 0.9634(3) 0.0336(14) Uani 1 1 d . . .
C47 C 0.1294(3) 0.1715(3) 1.0270(3) 0.0350(14) Uani 1 1 d . . .
H47A H 0.1295 0.2016 1.0720 0.042 Uiso 1 1 calc R . .
C48 C 0.1104(3) 0.1962(4) 0.9804(3) 0.0408(15) Uani 1 1 d . . .
H48A H 0.0972 0.2420 0.9928 0.049 Uiso 1 1 calc R . .
C49 C 0.1109(3) 0.1536(4) 0.9156(3) 0.0416(15) Uani 1 1 d . . .
H49A H 0.0982 0.1697 0.8823 0.050 Uiso 1 1 calc R . .
C50 C 0.1300(3) 0.0872(4) 0.8996(3) 0.0417(15) Uani 1 1 d . . .
H50A H 0.1301 0.0567 0.8548 0.050 Uiso 1 1 calc R . .
C51 C 0.1490(3) 0.0648(3) 0.9484(3) 0.0346(14) Uani 1 1 d . . .
C52 C 0.1762(3) -0.0057(3) 0.9351(3) 0.0341(14) Uani 1 1 d . . .
C53 C 0.1595(3) -0.0561(4) 0.8582(3) 0.0426(16) Uani 1 1 d . . .
H53A H 0.1867 -0.0183 0.8408 0.064 Uiso 1 1 calc R . .
H53B H 0.1019 -0.0831 0.8355 0.064 Uiso 1 1 calc R . .
H53C H 0.1793 -0.0987 0.8493 0.064 Uiso 1 1 calc R . .
C54 C 0.2658(3) 0.0348(3) 0.9712(3) 0.0335(13) Uani 1 1 d . . .
C55 C 0.3197(3) 0.0190(4) 0.9375(3) 0.0476(17) Uani 1 1 d . . .
H55A H 0.3018 -0.0158 0.8900 0.057 Uiso 1 1 calc R . .
C56 C 0.3993(4) 0.0538(4) 0.9732(3) 0.0496(17) Uani 1 1 d . . .
H56A H 0.4367 0.0433 0.9505 0.060 Uiso 1 1 calc R . .
C57 C 0.4237(3) 0.1044(4) 1.0426(3) 0.0419(15) Uani 1 1 d . . .
H57A H 0.4781 0.1282 1.0683 0.050 Uiso 1 1 calc R . .
C58 C 0.3689(3) 0.1196(3) 1.0736(3) 0.0377(14) Uani 1 1 d . . .
H58A H 0.3863 0.1560 1.1208 0.045 Uiso 1 1 calc R . .
C59 C 0.1018(4) 0.5220(5) 1.1175(3) 0.067(2) Uani 1 1 d . . .
H59A H 0.0486 0.5074 1.0948 0.080 Uiso 1 1 calc R . .
C60 C 0.1285(5) 0.4598(4) 1.1003(3) 0.063(2) Uani 1 1 d . . .
H60A H 0.0943 0.4041 1.0667 0.075 Uiso 1 1 calc R . .
C61 C 0.2042(5) 0.4809(4) 1.1328(4) 0.067(2) Uani 1 1 d . . .
H61A H 0.2243 0.4402 1.1218 0.080 Uiso 1 1 calc R . .
C62 C 0.2529(4) 0.5635(4) 1.1827(3) 0.0494(17) Uani 1 1 d . . .
H62A H 0.3058 0.5791 1.2072 0.059 Uiso 1 1 calc R . .
C63 C 0.2226(4) 0.6214(4) 1.1955(3) 0.0452(16) Uani 1 1 d . . .
C64 C 0.2738(3) 0.7155(4) 1.2439(3) 0.0448(16) Uani 1 1 d . . .
C65 C 0.2953(4) 0.7549(4) 1.1966(3) 0.061(2) Uani 1 1 d . . .
H65A H 0.3276 0.8153 1.2239 0.092 Uiso 1 1 calc R . .
H65B H 0.2462 0.7439 1.1660 0.092 Uiso 1 1 calc R . .
H65C H 0.3257 0.7302 1.1700 0.092 Uiso 1 1 calc R . .
C66 C 0.3472(3) 0.7311(4) 1.2927(4) 0.0508(19) Uani 1 1 d . . .
C67 C 0.4235(4) 0.7819(4) 1.2992(4) 0.072(2) Uani 1 1 d . . .
H67A H 0.4323 0.8105 1.2730 0.087 Uiso 1 1 calc R . .
C68 C 0.4866(5) 0.7906(5) 1.3440(6) 0.091(3) Uani 1 1 d . . .
H68A H 0.5396 0.8265 1.3496 0.109 Uiso 1 1 calc R . .
C69 C 0.4737(4) 0.7484(5) 1.3802(5) 0.092(3) Uani 1 1 d . . .
H69A H 0.5174 0.7528 1.4102 0.110 Uiso 1 1 calc R . .
C70 C 0.3951(3) 0.6978(4) 1.3730(4) 0.061(2) Uani 1 1 d . . .
H70A H 0.3856 0.6682 1.3985 0.073 Uiso 1 1 calc R . .
C71 C 0.2225(3) 0.7503(4) 1.2838(3) 0.0384(15) Uani 1 1 d . . .
C72 C 0.2073(3) 0.8145(4) 1.2821(3) 0.0485(17) Uani 1 1 d . . .
H72A H 0.2299 0.8409 1.2569 0.058 Uiso 1 1 calc R . .
C74 C 0.1591(4) 0.8393(4) 1.3174(3) 0.0486(17) Uani 1 1 d . . .
H74A H 0.1479 0.8834 1.3169 0.058 Uiso 1 1 calc R . .
C75 C 0.1268(3) 0.8006(4) 1.3533(3) 0.0441(16) Uani 1 1 d . . .
H75A H 0.0923 0.8169 1.3770 0.053 Uiso 1 1 calc R . .
C76 C 0.1445(3) 0.7377(3) 1.3554(3) 0.0342(14) Uani 1 1 d . . .
C77 C 0.1052(3) 0.6873(3) 1.3900(3) 0.0388(15) Uani 1 1 d . . .
C78 C 0.0446(4) 0.7172(4) 1.4189(3) 0.0561(19) Uani 1 1 d . . .
H78A H 0.0194 0.6849 1.4410 0.084 Uiso 1 1 calc R . .
H78B H 0.0036 0.7090 1.3820 0.084 Uiso 1 1 calc R . .
H78C H 0.0724 0.7766 1.4519 0.084 Uiso 1 1 calc R . .
C79 C 0.1679(4) 0.6976(3) 1.4480(3) 0.0437(16) Uani 1 1 d . . .
C80 C 0.1695(4) 0.7339(4) 1.5147(4) 0.063(2) Uani 1 1 d . . .
H80A H 0.1319 0.7551 1.5267 0.076 Uiso 1 1 calc R . .
C81 C 0.2253(6) 0.7393(5) 1.5633(4) 0.084(3) Uani 1 1 d . . .
H81A H 0.2267 0.7644 1.6094 0.101 Uiso 1 1 calc R . .
C82 C 0.2791(5) 0.7085(4) 1.5458(4) 0.073(2) Uani 1 1 d . . .
H82A H 0.3177 0.7104 1.5788 0.088 Uiso 1 1 calc R . .
C83 C 0.2753(4) 0.6746(4) 1.4788(4) 0.0575(19) Uani 1 1 d . . .
H83A H 0.3124 0.6529 1.4661 0.069 Uiso 1 1 calc R . .
C84 C 0.0594(3) 0.5937(3) 1.3352(3) 0.0385(15) Uani 1 1 d . . .
C85 C -0.0217(3) 0.5478(4) 1.3201(3) 0.0512(18) Uani 1 1 d . . .
H85A H -0.0514 0.5712 1.3457 0.061 Uiso 1 1 calc R . .
C86 C -0.0592(3) 0.4666(4) 1.2668(3) 0.0573(19) Uani 1 1 d . . .
H86A H -0.1149 0.4344 1.2559 0.069 Uiso 1 1 calc R . .
C87 C -0.0161(3) 0.4331(4) 1.2302(3) 0.0526(18) Uani 1 1 d . . .
H87A H -0.0414 0.3788 1.1924 0.063 Uiso 1 1 calc R . .
C88 C 0.0642(3) 0.4796(3) 1.2495(3) 0.0365(14) Uani 1 1 d . . .
H88A H 0.0951 0.4554 1.2263 0.044 Uiso 1 1 calc R . .
C89 C 0.4117(4) 0.4019(4) 0.9868(3) 0.0474(16) Uani 1 1 d . . .
H89A H 0.4124 0.4340 0.9639 0.057 Uiso 1 1 calc R . .
C90 C 0.3385(4) 0.3457(4) 0.9822(3) 0.0533(18) Uani 1 1 d . . .
H90A H 0.2903 0.3390 0.9563 0.064 Uiso 1 1 calc R . .
C91 C 0.3373(3) 0.2998(4) 1.0158(3) 0.0525(18) Uani 1 1 d . . .
H91A H 0.2881 0.2606 1.0137 0.063 Uiso 1 1 calc R . .
C92 C 0.4089(3) 0.3117(4) 1.0530(3) 0.0467(16) Uani 1 1 d . . .
H92A H 0.4095 0.2811 1.0772 0.056 Uiso 1 1 calc R . .
C93 C 0.4793(3) 0.3682(4) 1.0545(3) 0.0354(14) Uani 1 1 d . . .
C94 C 0.5616(3) 0.3798(3) 1.0897(3) 0.0363(14) Uani 1 1 d . . .
C95 C 0.5808(4) 0.3162(4) 1.0345(3) 0.0501(17) Uani 1 1 d . . .
H95A H 0.6330 0.3205 1.0536 0.075 Uiso 1 1 calc R . .
H95B H 0.5819 0.3285 0.9963 0.075 Uiso 1 1 calc R . .
H95C H 0.5398 0.2595 1.0188 0.075 Uiso 1 1 calc R . .
C96 C 0.5574(3) 0.3611(3) 1.1490(3) 0.0344(14) Uani 1 1 d . . .
C97 C 0.5780(3) 0.3026(4) 1.1562(3) 0.0377(14) Uani 1 1 d . . .
H97A H 0.6019 0.2755 1.1259 0.045 Uiso 1 1 calc R . .
C98 C 0.5639(3) 0.2832(4) 1.2076(3) 0.0394(15) Uani 1 1 d . . .
H98A H 0.5771 0.2420 1.2123 0.047 Uiso 1 1 calc R . .
C99 C 0.5306(3) 0.3241(3) 1.2520(3) 0.0359(14) Uani 1 1 d . . .
H99A H 0.5182 0.3102 1.2866 0.043 Uiso 1 1 calc R . .
C100 C 0.5157(3) 0.3857(3) 1.2447(3) 0.0331(13) Uani 1 1 d . . .
H10B H 0.4946 0.4156 1.2762 0.040 Uiso 1 1 calc R . .
C101 C 0.6237(3) 0.4684(4) 1.1158(3) 0.0377(14) Uani 1 1 d . . .
C102 C 0.6942(3) 0.4871(4) 1.0988(3) 0.0473(16) Uani 1 1 d . . .
H10C H 0.7054 0.4435 1.0701 0.057 Uiso 1 1 calc R . .
C103 C 0.7473(4) 0.5688(5) 1.1240(3) 0.0542(18) Uani 1 1 d . . .
H10D H 0.7965 0.5823 1.1138 0.065 Uiso 1 1 calc R . .
C104 C 0.7293(3) 0.6319(4) 1.1644(3) 0.0446(16) Uani 1 1 d . . .
H10E H 0.7652 0.6889 1.1811 0.054 Uiso 1 1 calc R . .
C105 C 0.6578(3) 0.6105(4) 1.1800(3) 0.0372(14) Uani 1 1 d . . .
C106 C 0.6340(3) 0.6790(3) 1.2220(3) 0.0376(14) Uani 1 1 d . . .
C107 C 0.6925(3) 0.7654(4) 1.2336(3) 0.0521(17) Uani 1 1 d . . .
H10F H 0.7463 0.7791 1.2586 0.078 Uiso 1 1 calc R . .
H10G H 0.6758 0.8076 1.2599 0.078 Uiso 1 1 calc R . .
H10H H 0.6925 0.7645 1.1899 0.078 Uiso 1 1 calc R . .
C108 C 0.5497(3) 0.6591(4) 1.1827(3) 0.0370(14) Uani 1 1 d . . .
C109 C 0.5342(4) 0.7153(4) 1.1672(3) 0.0444(16) Uani 1 1 d . . .
H10I H 0.5757 0.7690 1.1813 0.053 Uiso 1 1 calc R . .
C110 C 0.4572(4) 0.6933(4) 1.1307(3) 0.0463(16) Uani 1 1 d . . .
H11C H 0.4457 0.7324 1.1208 0.056 Uiso 1 1 calc R . .
C111 C 0.3981(4) 0.6147(4) 1.1092(3) 0.0434(16) Uani 1 1 d . . .
H11D H 0.3458 0.5978 1.0827 0.052 Uiso 1 1 calc R . .
C112 C 0.4163(3) 0.5606(4) 1.1270(3) 0.0369(14) Uani 1 1 d . . .
H11E H 0.3756 0.5065 1.1131 0.044 Uiso 1 1 calc R . .
C113 C 0.6325(3) 0.6806(4) 1.2908(3) 0.0368(14) Uani 1 1 d . . .
C114 C 0.6781(3) 0.7518(4) 1.3527(3) 0.0421(15) Uani 1 1 d . . .
H11F H 0.7145 0.8011 1.3538 0.051 Uiso 1 1 calc R . .
C115 C 0.6704(3) 0.7506(4) 1.4124(3) 0.0449(16) Uani 1 1 d . . .
H11G H 0.7003 0.7992 1.4548 0.054 Uiso 1 1 calc R . .
C116 C 0.6191(4) 0.6784(4) 1.4093(3) 0.0476(17) Uani 1 1 d . . .
H11H H 0.6126 0.6754 1.4494 0.057 Uiso 1 1 calc R . .
C117 C 0.5768(3) 0.6098(4) 1.3467(3) 0.0418(15) Uani 1 1 d . . .
H11I H 0.5410 0.5596 1.3449 0.050 Uiso 1 1 calc R . .
C118 C 0.2582(3) 0.4779(3) 1.3019(2) 0.0275(12) Uani 1 1 d . . .
C119 C 0.2186(3) 0.3321(3) 1.3278(2) 0.0235(12) Uani 1 1 d . . .
C120 C 0.3668(3) 0.4337(3) 1.2325(2) 0.0268(12) Uani 1 1 d . . .
C121 C 0.2779(3) 0.2690(3) 1.2000(2) 0.0268(12) Uani 1 1 d . . .
C122 C 0.3649(3) 0.3367(3) 1.3182(3) 0.0295(13) Uani 1 1 d . . .
C123 C 0.1833(3) 0.3364(3) 1.2052(3) 0.0302(13) Uani 1 1 d . . .
C124 C 0.3743(3) 0.4850(3) 1.3711(3) 0.0327(13) Uani 1 1 d . . .
Cu1 Cu 0.16410(3) 0.29872(4) 1.43843(3) 0.02527(15) Uani 1 1 d . . .
Cu2 Cu 0.20994(4) 0.08925(4) 1.08916(3) 0.02790(16) Uani 1 1 d . . .
Cu3 Cu 0.51197(3) 0.50178(4) 1.18971(3) 0.03037(16) Uani 1 1 d . . .
Cu4 Cu 0.21984(4) 0.62582(4) 1.32547(3) 0.03416(17) Uani 1 1 d . . .
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'
Cu Cu 0.3201 1.2651 '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
C120 Re1 C121 83.3(2) . . ?
C120 Re1 C119 177.80(19) . . ?
C121 Re1 C119 98.89(19) . . ?
C120 Re1 C118 87.6(2) . . ?
C121 Re1 C118 143.03(19) . . ?
C119 Re1 C118 90.50(19) . . ?
C120 Re1 C122 98.82(19) . . ?
C121 Re1 C122 72.59(18) . . ?
C119 Re1 C122 82.12(19) . . ?
C118 Re1 C122 144.36(19) . . ?
C120 Re1 C124 85.8(2) . . ?
C121 Re1 C124 143.26(18) . . ?
C119 Re1 C124 92.6(2) . . ?
C118 Re1 C124 70.90(18) . . ?
C122 Re1 C124 74.64(19) . . ?
C120 Re1 C123 96.8(2) . . ?
C121 Re1 C123 73.95(17) . . ?
C119 Re1 C123 83.6(2) . . ?
C118 Re1 C123 71.68(18) . . ?
C122 Re1 C123 140.90(19) . . ?
C124 Re1 C123 142.35(18) . . ?
F6 P1 F4 179.2(2) . . ?
F6 P1 F3 90.8(2) . . ?
F4 P1 F3 89.0(2) . . ?
F6 P1 F2 90.55(19) . . ?
F4 P1 F2 88.69(18) . . ?
F3 P1 F2 89.90(19) . . ?
F6 P1 F5 90.6(2) . . ?
F4 P1 F5 89.6(2) . . ?
F3 P1 F5 178.6(2) . . ?
F2 P1 F5 90.2(2) . . ?
F6 P1 F1 90.0(2) . . ?
F4 P1 F1 90.78(19) . . ?
F3 P1 F1 90.06(19) . . ?
F2 P1 F1 179.5(2) . . ?
F5 P1 F1 89.78(19) . . ?
F12 P2 F8 90.3(2) . . ?
F12 P2 F11 90.6(2) . . ?
F8 P2 F11 179.1(2) . . ?
F12 P2 F9 179.5(3) . . ?
F8 P2 F9 89.4(2) . . ?
F11 P2 F9 89.7(2) . . ?
F12 P2 F7 89.2(2) . . ?
F8 P2 F7 90.0(2) . . ?
F11 P2 F7 90.0(2) . . ?
F9 P2 F7 90.4(2) . . ?
F12 P2 F10 90.1(2) . . ?
F8 P2 F10 89.7(2) . . ?
F11 P2 F10 90.3(2) . . ?
F9 P2 F10 90.4(2) . . ?
F7 P2 F10 179.2(2) . . ?
F15 P3 F16 97.2(5) . . ?
F15 P3 F14 93.3(3) . . ?
F16 P3 F14 89.5(4) . . ?
F15 P3 F17 176.1(5) . . ?
F16 P3 F17 86.7(4) . . ?
F14 P3 F17 86.3(4) . . ?
F15 P3 F18 90.3(5) . . ?
F16 P3 F18 172.4(5) . . ?
F14 P3 F18 90.7(4) . . ?
F17 P3 F18 85.8(4) . . ?
F15 P3 F13 87.4(3) . . ?
F16 P3 F13 90.7(4) . . ?
F14 P3 F13 179.3(4) . . ?
F17 P3 F13 93.0(3) . . ?
F18 P3 F13 89.0(3) . . ?
F22 P4 F23 94.9(7) . . ?
F22 P4 F24 174.4(6) . . ?
F23 P4 F24 89.6(6) . . ?
F22 P4 F21 88.8(6) . . ?
F23 P4 F21 176.1(6) . . ?
F24 P4 F21 86.7(5) . . ?
F22 P4 F20 85.7(4) . . ?
F23 P4 F20 91.8(5) . . ?
F24 P4 F20 97.7(4) . . ?
F21 P4 F20 89.9(4) . . ?
F22 P4 F19 91.3(4) . . ?
F23 P4 F19 89.8(5) . . ?
F24 P4 F19 85.3(4) . . ?
F21 P4 F19 88.7(4) . . ?
F20 P4 F19 176.7(4) . . ?
C25 N1 C29 119.5(5) . . ?
C25 N1 Cu1 117.1(3) . . ?
C29 N1 Cu1 123.3(4) . . ?
C20 N2 C24 120.0(4) . . ?
C20 N2 Cu1 120.3(3) . . ?
C24 N2 Cu1 119.7(4) . . ?
C11 N3 C7 120.0(5) . . ?
C11 N3 Cu1 119.0(4) . . ?
C7 N3 Cu1 121.0(3) . . ?
C17 N4 C13 120.4(5) . . ?
C17 N4 Cu1 118.3(3) . . ?
C13 N4 Cu1 120.1(4) . . ?
C119 N5 Cu1 152.3(4) . . ?
C5 N6 C1 117.2(5) . . ?
C46 N7 C42 121.4(5) . . ?
C46 N7 Cu2 117.7(4) . . ?
C42 N7 Cu2 120.2(4) . . ?
C41 N8 C37 118.5(5) . . ?
C41 N8 Cu2 120.5(4) . . ?
C37 N8 Cu2 120.8(3) . . ?
C47 N9 C51 118.5(5) . . ?
C47 N9 Cu2 122.5(3) . . ?
C51 N9 Cu2 116.3(3) . . ?
C58 N10 C54 119.4(4) . . ?
C58 N10 Cu2 120.4(4) . . ?
C54 N10 Cu2 119.4(3) . . ?
C121 N11 Cu2 154.4(4) . . ?
C30 N12 C34 118.3(6) . . ?
C93 N13 C89 116.7(5) . . ?
C117 N14 C113 118.4(5) . . ?
C117 N14 Cu3 123.4(4) . . ?
C113 N14 Cu3 118.1(4) . . ?
C120 N15 Cu3 154.8(4) . . ?
C112 N16 C108 119.9(5) . . ?
C112 N16 Cu3 119.5(4) . . ?
C108 N16 Cu3 120.7(4) . . ?
C105 N17 C101 121.9(5) . . ?
C105 N17 Cu3 118.6(4) . . ?
C101 N17 Cu3 119.3(4) . . ?
C100 N18 C96 118.8(5) . . ?
C100 N18 Cu3 121.7(4) . . ?
C96 N18 Cu3 119.5(4) . . ?
C84 N19 C88 119.7(5) . . ?
C84 N19 Cu4 119.2(4) . . ?
C88 N19 Cu4 121.1(3) . . ?
C118 N20 Cu4 169.5(5) . . ?
C83 N21 C79 117.9(6) . . ?
C83 N21 Cu4 125.2(4) . . ?
C79 N21 Cu4 116.9(4) . . ?
C71 N22 C76 121.4(5) . . ?
C71 N22 Cu4 120.5(4) . . ?
C76 N22 Cu4 118.1(4) . . ?
C70 N23 C66 119.7(6) . . ?
C70 N23 Cu4 120.6(5) . . ?
C66 N23 Cu4 119.7(4) . . ?
C59 N24 C63 118.3(6) . . ?
N6 C1 C2 123.6(6) . . ?
N6 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C1 C2 C3 119.3(6) . . ?
C1 C2 H2A 120.4 . . ?
C3 C2 H2A 120.4 . . ?
C2 C3 C4 118.0(6) . . ?
C2 C3 H3A 121.0 . . ?
C4 C3 H3A 121.0 . . ?
C3 C4 C5 118.9(6) . . ?
C3 C4 H4A 120.5 . . ?
C5 C4 H4A 120.5 . . ?
N6 C5 C4 123.0(5) . . ?
N6 C5 C6 115.2(5) . . ?
C4 C5 C6 121.6(5) . . ?
C7 C6 C13 104.3(4) . . ?
C7 C6 C12 111.8(4) . . ?
C13 C6 C12 112.2(5) . . ?
C7 C6 C5 112.8(5) . . ?
C13 C6 C5 110.3(4) . . ?
C12 C6 C5 105.7(4) . . ?
N3 C7 C8 120.7(5) . . ?
N3 C7 C6 115.8(4) . . ?
C8 C7 C6 123.5(5) . . ?
C9 C8 C7 118.7(6) . . ?
C9 C8 H8A 120.6 . . ?
C7 C8 H8A 120.6 . . ?
C10 C9 C8 119.7(6) . . ?
C10 C9 H9A 120.1 . . ?
C8 C9 H9A 120.1 . . ?
C9 C10 C11 119.5(6) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 120.3 . . ?
N3 C11 C10 121.1(6) . . ?
N3 C11 H11B 119.4 . . ?
C10 C11 H11B 119.4 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C6 C12 H12D 109.5 . . ?
H12B C12 H12D 109.5 . . ?
H12C C12 H12D 109.5 . . ?
N4 C13 C14 121.1(5) . . ?
N4 C13 C6 115.7(5) . . ?
C14 C13 C6 123.1(5) . . ?
C15 C14 C13 118.6(5) . . ?
C15 C14 H14A 120.7 . . ?
C13 C14 H14A 120.7 . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15B 120.2 . . ?
C14 C15 H15B 120.2 . . ?
C15 C16 C17 119.9(5) . . ?
C15 C16 H16A 120.1 . . ?
C17 C16 H16A 120.1 . . ?
N4 C17 C16 120.2(5) . . ?
N4 C17 C18 117.5(5) . . ?
C16 C17 C18 122.3(5) . . ?
C19 C18 C25 110.5(4) . . ?
C19 C18 C20 110.1(4) . . ?
C25 C18 C20 109.6(4) . . ?
C19 C18 C17 108.9(4) . . ?
C25 C18 C17 108.9(4) . . ?
C20 C18 C17 108.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 120.6(5) . . ?
N2 C20 C18 117.9(4) . . ?
C21 C20 C18 121.5(5) . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21A 120.5 . . ?
C22 C21 H21A 120.5 . . ?
C23 C22 C21 119.7(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 118.7(6) . . ?
C22 C23 H23A 120.7 . . ?
C24 C23 H23A 120.7 . . ?
N2 C24 C23 122.0(6) . . ?
N2 C24 H24B 119.0 . . ?
C23 C24 H24B 119.0 . . ?
N1 C25 C26 120.5(5) . . ?
N1 C25 C18 116.9(4) . . ?
C26 C25 C18 122.6(5) . . ?
C27 C26 C25 118.7(6) . . ?
C27 C26 H26A 120.7 . . ?
C25 C26 H26A 120.7 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27A 119.9 . . ?
C26 C27 H27A 119.9 . . ?
C27 C28 C29 118.4(6) . . ?
C27 C28 H28A 120.8 . . ?
C29 C28 H28A 120.8 . . ?
N1 C29 C28 122.5(6) . . ?
N1 C29 H29A 118.7 . . ?
C28 C29 H29A 118.7 . . ?
N12 C30 C31 122.9(6) . . ?
N12 C30 H30A 118.6 . . ?
C31 C30 H30A 118.6 . . ?
C32 C31 C30 117.3(6) . . ?
C32 C31 H31A 121.4 . . ?
C30 C31 H31A 121.4 . . ?
C33 C32 C31 119.8(6) . . ?
C33 C32 H32A 120.1 . . ?
C31 C32 H32A 120.1 . . ?
C34 C33 C32 119.7(5) . . ?
C34 C33 H33A 120.2 . . ?
C32 C33 H33A 120.2 . . ?
N12 C34 C33 122.0(5) . . ?
N12 C34 C35 115.6(5) . . ?
C33 C34 C35 122.1(5) . . ?
C37 C35 C34 111.3(5) . . ?
C37 C35 C42 107.9(4) . . ?
C34 C35 C42 110.9(5) . . ?
C37 C35 C36 110.1(5) . . ?
C34 C35 C36 106.7(5) . . ?
C42 C35 C36 109.9(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C38 120.7(5) . . ?
N8 C37 C35 115.2(5) . . ?
C38 C37 C35 124.0(5) . . ?
C37 C38 C39 119.4(6) . . ?
C37 C38 H38A 120.3 . . ?
C39 C38 H38A 120.3 . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 H39A 120.4 . . ?
C38 C39 H39A 120.4 . . ?
C41 C40 C39 118.4(5) . . ?
C41 C40 H40A 120.8 . . ?
C39 C40 H40A 120.8 . . ?
N8 C41 C40 123.7(5) . . ?
N8 C41 H41A 118.1 . . ?
C40 C41 H41A 118.1 . . ?
N7 C42 C43 120.3(5) . . ?
N7 C42 C35 115.6(5) . . ?
C43 C42 C35 124.1(6) . . ?
C42 C43 C44 119.9(6) . . ?
C42 C43 H43A 120.1 . . ?
C44 C43 H43A 120.1 . . ?
C43 C44 C45 119.4(5) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C44 C45 C46 119.7(6) . . ?
C44 C45 H45A 120.1 . . ?
C46 C45 H45A 120.1 . . ?
N7 C46 C45 119.2(6) . . ?
N7 C46 C52 118.1(5) . . ?
C45 C46 C52 122.5(5) . . ?
N9 C47 C48 122.9(5) . . ?
N9 C47 H47A 118.5 . . ?
C48 C47 H47A 118.5 . . ?
C49 C48 C47 119.0(5) . . ?
C49 C48 H48A 120.5 . . ?
C47 C48 H48A 120.5 . . ?
C48 C49 C50 118.6(6) . . ?
C48 C49 H49A 120.7 . . ?
C50 C49 H49A 120.7 . . ?
C49 C50 C51 120.3(5) . . ?
C49 C50 H50A 119.8 . . ?
C51 C50 H50A 119.8 . . ?
N9 C51 C50 120.6(5) . . ?
N9 C51 C52 116.3(5) . . ?
C50 C51 C52 123.1(5) . . ?
C54 C52 C46 107.4(5) . . ?
C54 C52 C53 109.9(4) . . ?
C46 C52 C53 110.3(5) . . ?
C54 C52 C51 108.2(4) . . ?
C46 C52 C51 112.3(4) . . ?
C53 C52 C51 108.7(5) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N10 C54 C55 120.4(5) . . ?
N10 C54 C52 117.3(4) . . ?
C55 C54 C52 122.3(5) . . ?
C56 C55 C54 119.9(5) . . ?
C56 C55 H55A 120.0 . . ?
C54 C55 H55A 120.0 . . ?
C55 C56 C57 118.9(5) . . ?
C55 C56 H56A 120.6 . . ?
C57 C56 H56A 120.6 . . ?
C58 C57 C56 119.3(5) . . ?
C58 C57 H57A 120.4 . . ?
C56 C57 H57A 120.4 . . ?
N10 C58 C57 122.1(5) . . ?
N10 C58 H58A 118.9 . . ?
C57 C58 H58A 118.9 . . ?
N24 C59 C60 123.0(7) . . ?
N24 C59 H59A 118.5 . . ?
C60 C59 H59A 118.5 . . ?
C61 C60 C59 118.2(7) . . ?
C61 C60 H60A 120.9 . . ?
C59 C60 H60A 120.9 . . ?
C60 C61 C62 119.6(7) . . ?
C60 C61 H61A 120.2 . . ?
C62 C61 H61A 120.2 . . ?
C63 C62 C61 118.6(6) . . ?
C63 C62 H62A 120.7 . . ?
C61 C62 H62A 120.7 . . ?
N24 C63 C62 122.3(6) . . ?
N24 C63 C64 114.8(5) . . ?
C62 C63 C64 122.7(6) . . ?
C66 C64 C63 111.8(5) . . ?
C66 C64 C71 109.3(5) . . ?
C63 C64 C71 108.5(5) . . ?
C66 C64 C65 111.9(5) . . ?
C63 C64 C65 104.7(5) . . ?
C71 C64 C65 110.4(5) . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
N23 C66 C67 121.2(7) . . ?
N23 C66 C64 115.3(6) . . ?
C67 C66 C64 123.5(7) . . ?
C68 C67 C66 119.2(9) . . ?
C68 C67 H67A 120.4 . . ?
C66 C67 H67A 120.4 . . ?
C69 C68 C67 120.1(8) . . ?
C69 C68 H68A 120.0 . . ?
C67 C68 H68A 120.0 . . ?
C68 C69 C70 119.3(8) . . ?
C68 C69 H69A 120.4 . . ?
C70 C69 H69A 120.4 . . ?
N23 C70 C69 120.4(8) . . ?
N23 C70 H70A 119.8 . . ?
C69 C70 H70A 119.8 . . ?
N22 C71 C72 121.1(5) . . ?
N22 C71 C64 116.0(5) . . ?
C72 C71 C64 122.9(6) . . ?
C74 C72 C71 118.7(7) . . ?
C74 C72 H72A 120.6 . . ?
C71 C72 H72A 120.6 . . ?
C72 C74 C75 120.0(6) . . ?
C72 C74 H74A 120.0 . . ?
C75 C74 H74A 120.0 . . ?
C74 C75 C76 120.1(6) . . ?
C74 C75 H75A 120.0 . . ?
C76 C75 H75A 120.0 . . ?
N22 C76 C75 118.7(6) . . ?
N22 C76 C77 118.5(5) . . ?
C75 C76 C77 122.5(5) . . ?
C76 C77 C79 111.2(5) . . ?
C76 C77 C78 109.5(5) . . ?
C79 C77 C78 109.2(5) . . ?
C76 C77 C84 107.6(5) . . ?
C79 C77 C84 110.5(5) . . ?
C78 C77 C84 108.8(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N21 C79 C80 120.9(6) . . ?
N21 C79 C77 116.4(5) . . ?
C80 C79 C77 122.7(6) . . ?
C81 C80 C79 119.8(7) . . ?
C81 C80 H80A 120.1 . . ?
C79 C80 H80A 120.1 . . ?
C82 C81 C80 119.9(8) . . ?
C82 C81 H81A 120.1 . . ?
C80 C81 H81A 120.1 . . ?
C81 C82 C83 117.4(7) . . ?
C81 C82 H82A 121.3 . . ?
C83 C82 H82A 121.3 . . ?
N21 C83 C82 123.9(7) . . ?
N21 C83 H83A 118.0 . . ?
C82 C83 H83A 118.0 . . ?
N19 C84 C85 120.1(5) . . ?
N19 C84 C77 117.1(5) . . ?
C85 C84 C77 122.7(5) . . ?
C84 C85 C86 119.1(5) . . ?
C84 C85 H85A 120.4 . . ?
C86 C85 H85A 120.4 . . ?
C87 C86 C85 120.2(6) . . ?
C87 C86 H86A 119.9 . . ?
C85 C86 H86A 119.9 . . ?
C88 C87 C86 118.1(6) . . ?
C88 C87 H87A 120.9 . . ?
C86 C87 H87A 120.9 . . ?
N19 C88 C87 122.6(5) . . ?
N19 C88 H88A 118.7 . . ?
C87 C88 H88A 118.7 . . ?
N13 C89 C90 123.9(6) . . ?
N13 C89 H89A 118.1 . . ?
C90 C89 H89A 118.1 . . ?
C91 C90 C89 118.2(6) . . ?
C91 C90 H90A 120.9 . . ?
C89 C90 H90A 120.9 . . ?
C90 C91 C92 119.0(6) . . ?
C90 C91 H91A 120.5 . . ?
C92 C91 H91A 120.5 . . ?
C93 C92 C91 119.2(6) . . ?
C93 C92 H92A 120.4 . . ?
C91 C92 H92A 120.4 . . ?
N13 C93 C92 123.0(5) . . ?
N13 C93 C94 114.4(5) . . ?
C92 C93 C94 122.4(6) . . ?
C101 C94 C96 108.6(5) . . ?
C101 C94 C93 110.7(5) . . ?
C96 C94 C93 110.0(4) . . ?
C101 C94 C95 111.5(5) . . ?
C96 C94 C95 110.8(5) . . ?
C93 C94 C95 105.2(4) . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
H95A C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
N18 C96 C97 120.5(5) . . ?
N18 C96 C94 115.5(5) . . ?
C97 C96 C94 124.0(5) . . ?
C96 C97 C98 119.9(5) . . ?
C96 C97 H97A 120.0 . . ?
C98 C97 H97A 120.0 . . ?
C99 C98 C97 119.3(6) . . ?
C99 C98 H98A 120.3 . . ?
C97 C98 H98A 120.3 . . ?
C98 C99 C100 118.1(6) . . ?
C98 C99 H99A 120.9 . . ?
C100 C99 H99A 120.9 . . ?
N18 C100 C99 123.0(5) . . ?
N18 C100 H10B 118.5 . . ?
C99 C100 H10B 118.5 . . ?
N17 C101 C102 120.1(5) . . ?
N17 C101 C94 117.3(5) . . ?
C102 C101 C94 122.6(5) . . ?
C103 C102 C101 119.3(6) . . ?
C103 C102 H10C 120.3 . . ?
C101 C102 H10C 120.3 . . ?
C102 C103 C104 119.8(6) . . ?
C102 C103 H10D 120.1 . . ?
C104 C103 H10D 120.1 . . ?
C103 C104 C105 119.1(6) . . ?
C103 C104 H10E 120.5 . . ?
C105 C104 H10E 120.5 . . ?
N17 C105 C104 119.8(5) . . ?
N17 C105 C106 119.7(5) . . ?
C104 C105 C106 120.5(5) . . ?
C107 C106 C105 111.0(5) . . ?
C107 C106 C113 109.7(5) . . ?
C105 C106 C113 109.9(5) . . ?
C107 C106 C108 108.4(5) . . ?
C105 C106 C108 108.8(4) . . ?
C113 C106 C108 109.1(4) . . ?
C106 C107 H10F 109.5 . . ?
C106 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
N16 C108 C109 120.5(5) . . ?
N16 C108 C106 117.2(5) . . ?
C109 C108 C106 122.4(5) . . ?
C108 C109 C110 119.8(6) . . ?
C108 C109 H10I 120.1 . . ?
C110 C109 H10I 120.1 . . ?
C111 C110 C109 119.6(6) . . ?
C111 C110 H11C 120.2 . . ?
C109 C110 H11C 120.2 . . ?
C110 C111 C112 118.5(6) . . ?
C110 C111 H11D 120.7 . . ?
C112 C111 H11D 120.7 . . ?
N16 C112 C111 121.7(6) . . ?
N16 C112 H11E 119.1 . . ?
C111 C112 H11E 119.1 . . ?
N14 C113 C114 120.4(6) . . ?
N14 C113 C106 116.6(5) . . ?
C114 C113 C106 123.0(6) . . ?
C115 C114 C113 120.2(6) . . ?
C115 C114 H11F 119.9 . . ?
C113 C114 H11F 119.9 . . ?
C116 C115 C114 118.5(6) . . ?
C116 C115 H11G 120.7 . . ?
C114 C115 H11G 120.7 . . ?
C115 C116 C117 118.6(6) . . ?
C115 C116 H11H 120.7 . . ?
C117 C116 H11H 120.7 . . ?
N14 C117 C116 123.8(6) . . ?
N14 C117 H11I 118.1 . . ?
C116 C117 H11I 118.1 . . ?
N20 C118 Re1 179.3(5) . . ?
N5 C119 Re1 177.6(4) . . ?
N15 C120 Re1 177.9(4) . . ?
N11 C121 Re1 178.7(5) . . ?
N26 C122 Re1 174.3(5) . . ?
N25 C123 Re1 175.4(5) . . ?
N27 C124 Re1 175.3(5) . . ?
N5 Cu1 N2 97.81(18) . . ?
N5 Cu1 N4 169.10(17) . . ?
N2 Cu1 N4 84.96(16) . . ?
N5 Cu1 N3 89.86(18) . . ?
N2 Cu1 N3 167.47(16) . . ?
N4 Cu1 N3 85.71(17) . . ?
N5 Cu1 N1 98.41(17) . . ?
N2 Cu1 N1 84.78(16) . . ?
N4 Cu1 N1 92.33(17) . . ?
N3 Cu1 N1 103.97(16) . . ?
N11 Cu2 N7 172.25(19) . . ?
N11 Cu2 N10 96.44(17) . . ?
N7 Cu2 N10 84.21(17) . . ?
N11 Cu2 N8 89.57(17) . . ?
N7 Cu2 N8 87.93(17) . . ?
N10 Cu2 N8 164.39(18) . . ?
N11 Cu2 N9 96.90(17) . . ?
N7 Cu2 N9 90.83(17) . . ?
N10 Cu2 N9 87.45(17) . . ?
N8 Cu2 N9 106.17(16) . . ?
N15 Cu3 N16 93.48(18) . . ?
N15 Cu3 N17 171.52(18) . . ?
N16 Cu3 N17 85.04(18) . . ?
N15 Cu3 N18 89.85(18) . . ?
N16 Cu3 N18 168.33(18) . . ?
N17 Cu3 N18 90.02(18) . . ?
N15 Cu3 N14 99.09(17) . . ?
N16 Cu3 N14 86.13(18) . . ?
N17 Cu3 N14 89.16(18) . . ?
N18 Cu3 N14 104.40(17) . . ?
N20 Cu4 N22 170.86(19) . . ?
N20 Cu4 N19 92.32(18) . . ?
N22 Cu4 N19 85.63(18) . . ?
N20 Cu4 N23 91.0(2) . . ?
N22 Cu4 N23 89.2(2) . . ?
N19 Cu4 N23 167.5(2) . . ?
N20 Cu4 N21 97.36(19) . . ?
N22 Cu4 N21 91.47(19) . . ?
N19 Cu4 N21 87.71(18) . . ?
N23 Cu4 N21 103.8(2) . . ?
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 C120 2.070(6) . ?
Re1 C121 2.085(5) . ?
Re1 C119 2.082(6) . ?
Re1 C118 2.092(5) . ?
Re1 C122 2.111(6) . ?
Re1 C124 2.122(6) . ?
Re1 C123 2.121(6) . ?
P1 F6 1.579(4) . ?
P1 F4 1.594(3) . ?
P1 F3 1.595(4) . ?
P1 F2 1.599(3) . ?
P1 F5 1.601(4) . ?
P1 F1 1.604(3) . ?
P2 F12 1.585(4) . ?
P2 F8 1.593(4) . ?
P2 F11 1.594(4) . ?
P2 F9 1.597(4) . ?
P2 F7 1.599(4) . ?
P2 F10 1.600(4) . ?
P3 F15 1.506(5) . ?
P3 F16 1.529(6) . ?
P3 F14 1.560(6) . ?
P3 F17 1.557(6) . ?
P3 F18 1.582(7) . ?
P3 F13 1.586(5) . ?
P4 F22 1.467(6) . ?
P4 F23 1.470(6) . ?
P4 F24 1.508(7) . ?
P4 F21 1.530(6) . ?
P4 F20 1.550(6) . ?
P4 F19 1.575(6) . ?
N1 C25 1.330(7) . ?
N1 C29 1.341(6) . ?
N1 Cu1 2.190(4) . ?
N2 C20 1.338(7) . ?
N2 C24 1.347(6) . ?
N2 Cu1 1.985(4) . ?
N3 C11 1.337(6) . ?
N3 C7 1.341(6) . ?
N3 Cu1 2.012(4) . ?
N4 C17 1.348(7) . ?
N4 C13 1.345(6) . ?
N4 Cu1 2.010(4) . ?
N5 C119 1.153(6) . ?
N5 Cu1 1.952(4) . ?
N6 C5 1.326(7) . ?
N6 C1 1.345(7) . ?
N7 C46 1.344(7) . ?
N7 C42 1.355(7) . ?
N7 Cu2 2.000(4) . ?
N8 C41 1.342(6) . ?
N8 C37 1.354(7) . ?
N8 Cu2 2.019(4) . ?
N9 C47 1.344(6) . ?
N9 C51 1.349(6) . ?
N9 Cu2 2.175(4) . ?
N10 C58 1.346(6) . ?
N10 C54 1.359(6) . ?
N10 Cu2 2.007(4) . ?
N11 C121 1.154(6) . ?
N11 Cu2 1.961(4) . ?
N12 C30 1.333(7) . ?
N12 C34 1.349(7) . ?
N13 C93 1.341(7) . ?
N13 C89 1.343(7) . ?
N14 C117 1.325(7) . ?
N14 C113 1.341(7) . ?
N14 Cu3 2.187(4) . ?
N15 C120 1.164(6) . ?
N15 Cu3 1.947(4) . ?
N16 C112 1.350(6) . ?
N16 C108 1.356(7) . ?
N16 Cu3 2.015(5) . ?
N17 C105 1.335(7) . ?
N17 C101 1.344(6) . ?
N17 Cu3 2.024(4) . ?
N18 C100 1.332(7) . ?
N18 C96 1.363(6) . ?
N18 Cu3 2.051(4) . ?
N19 C84 1.347(6) . ?
N19 C88 1.352(6) . ?
N19 Cu4 2.004(4) . ?
N20 C118 1.131(6) . ?
N20 Cu4 1.934(5) . ?
N21 C83 1.332(7) . ?
N21 C79 1.344(7) . ?
N21 Cu4 2.166(5) . ?
N22 C71 1.322(8) . ?
N22 C76 1.359(6) . ?
N22 Cu4 1.990(5) . ?
N23 C70 1.340(7) . ?
N23 C66 1.350(9) . ?
N23 Cu4 2.026(5) . ?
N24 C59 1.336(8) . ?
N24 C63 1.331(7) . ?
N25 C123 1.146(6) . ?
N26 C122 1.158(6) . ?
N27 C124 1.148(6) . ?
C1 C2 1.364(9) . ?
C1 H1A 0.9500 . ?
C2 C3 1.384(9) . ?
C2 H2A 0.9500 . ?
C3 C4 1.383(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.392(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.541(8) . ?
C6 C7 1.519(7) . ?
C6 C13 1.532(7) . ?
C6 C12 1.542(7) . ?
C7 C8 1.390(7) . ?
C8 C9 1.381(8) . ?
C8 H8A 0.9500 . ?
C9 C10 1.356(8) . ?
C9 H9A 0.9500 . ?
C10 C11 1.381(7) . ?
C10 H10A 0.9500 . ?
C11 H11B 0.9500 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C12 H12D 0.9800 . ?
C13 C14 1.385(7) . ?
C14 C15 1.382(8) . ?
C14 H14A 0.9500 . ?
C15 C16 1.377(7) . ?
C15 H15B 0.9500 . ?
C16 C17 1.377(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.553(7) . ?
C18 C19 1.526(7) . ?
C18 C25 1.551(7) . ?
C18 C20 1.552(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.394(7) . ?
C21 C22 1.393(8) . ?
C21 H21A 0.9500 . ?
C22 C23 1.367(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.381(7) . ?
C23 H23A 0.9500 . ?
C24 H24B 0.9500 . ?
C25 C26 1.404(7) . ?
C26 C27 1.383(8) . ?
C26 H26A 0.9500 . ?
C27 C28 1.356(9) . ?
C27 H27A 0.9500 . ?
C28 C29 1.377(8) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 C31 1.386(8) . ?
C30 H30A 0.9500 . ?
C31 C32 1.381(8) . ?
C31 H31A 0.9500 . ?
C32 C33 1.368(8) . ?
C32 H32A 0.9500 . ?
C33 C34 1.351(7) . ?
C33 H33A 0.9500 . ?
C34 C35 1.533(8) . ?
C35 C37 1.528(7) . ?
C35 C42 1.539(8) . ?
C35 C36 1.569(8) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.381(7) . ?
C38 C39 1.393(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.375(8) . ?
C39 H39A 0.9500 . ?
C40 C41 1.354(7) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9500 . ?
C42 C43 1.371(7) . ?
C43 C44 1.370(8) . ?
C43 H43A 0.9500 . ?
C44 C45 1.382(8) . ?
C44 H44A 0.9500 . ?
C45 C46 1.396(7) . ?
C45 H45A 0.9500 . ?
C46 C52 1.537(8) . ?
C47 C48 1.370(8) . ?
C47 H47A 0.9500 . ?
C48 C49 1.371(7) . ?
C48 H48A 0.9500 . ?
C49 C50 1.378(7) . ?
C49 H49A 0.9500 . ?
C50 C51 1.383(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.553(7) . ?
C52 C54 1.531(7) . ?
C52 C53 1.544(7) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 C55 1.386(7) . ?
C55 C56 1.380(8) . ?
C55 H55A 0.9500 . ?
C56 C57 1.387(8) . ?
C56 H56A 0.9500 . ?
C57 C58 1.365(7) . ?
C57 H57A 0.9500 . ?
C58 H58A 0.9500 . ?
C59 C60 1.397(9) . ?
C59 H59A 0.9500 . ?
C60 C61 1.348(9) . ?
C60 H60A 0.9500 . ?
C61 C62 1.403(8) . ?
C61 H61A 0.9500 . ?
C62 C63 1.375(8) . ?
C62 H62A 0.9500 . ?
C63 C64 1.544(8) . ?
C64 C66 1.507(9) . ?
C64 C71 1.544(7) . ?
C64 C65 1.553(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 C67 1.375(8) . ?
C67 C68 1.371(11) . ?
C67 H67A 0.9500 . ?
C68 C69 1.352(13) . ?
C68 H68A 0.9500 . ?
C69 C70 1.403(10) . ?
C69 H69A 0.9500 . ?
C70 H70A 0.9500 . ?
C71 C72 1.381(8) . ?
C72 C74 1.366(8) . ?
C72 H72A 0.9500 . ?
C74 C75 1.367(9) . ?
C74 H74A 0.9500 . ?
C75 C76 1.383(7) . ?
C75 H75A 0.9500 . ?
C76 C77 1.532(8) . ?
C77 C79 1.542(8) . ?
C77 C78 1.550(7) . ?
C77 C84 1.561(7) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.379(8) . ?
C80 C81 1.362(10) . ?
C80 H80A 0.9500 . ?
C81 C82 1.366(10) . ?
C81 H81A 0.9500 . ?
C82 C83 1.372(10) . ?
C82 H82A 0.9500 . ?
C83 H83A 0.9500 . ?
C84 C85 1.382(7) . ?
C85 C86 1.393(8) . ?
C85 H85A 0.9500 . ?
C86 C87 1.367(8) . ?
C86 H86A 0.9500 . ?
C87 C88 1.361(7) . ?
C87 H87A 0.9500 . ?
C88 H88A 0.9500 . ?
C89 C90 1.384(9) . ?
C89 H89A 0.9500 . ?
C90 C91 1.372(9) . ?
C90 H90A 0.9500 . ?
C91 C92 1.383(8) . ?
C91 H91A 0.9500 . ?
C92 C93 1.377(8) . ?
C92 H92A 0.9500 . ?
C93 C94 1.542(7) . ?
C94 C101 1.511(8) . ?
C94 C96 1.522(8) . ?
C94 C95 1.553(7) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 C97 1.374(7) . ?
C97 C98 1.378(8) . ?
C97 H97A 0.9500 . ?
C98 C99 1.380(7) . ?
C98 H98A 0.9500 . ?
C99 C100 1.377(7) . ?
C99 H99A 0.9500 . ?
C100 H10B 0.9500 . ?
C101 C102 1.389(7) . ?
C102 C103 1.368(8) . ?
C102 H10C 0.9500 . ?
C103 C104 1.387(8) . ?
C103 H10D 0.9500 . ?
C104 C105 1.394(7) . ?
C104 H10E 0.9500 . ?
C105 C106 1.545(7) . ?
C106 C107 1.539(8) . ?
C106 C113 1.544(8) . ?
C106 C108 1.546(7) . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C108 C109 1.371(8) . ?
C109 C110 1.394(8) . ?
C109 H10I 0.9500 . ?
C110 C111 1.374(8) . ?
C110 H11C 0.9500 . ?
C111 C112 1.385(8) . ?
C111 H11D 0.9500 . ?
C112 H11E 0.9500 . ?
C113 C114 1.396(7) . ?
C114 C115 1.380(8) . ?
C114 H11F 0.9500 . ?
C115 C116 1.360(9) . ?
C115 H11G 0.9500 . ?
C116 C117 1.379(8) . ?
C116 H11H 0.9500 . ?
C117 H11I 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 -0.002 0.292 0.246 11 4 ' '
2 0.072 0.380 0.864 132 36 ' '
3 -0.072 0.620 0.136 132 36 ' '
4 0.002 0.708 0.754 11 4 ' '
5 0.000 0.000 0.000 11 1 ' '
6 0.500 1.000 1.500 860 241 ' '
