#------------------------------------------------------------------------------
#$Date: 2025-07-06 15:18:32 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300480 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/45/7134512.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_7134512
loop_
_publ_author_name
'Liberka, Michal'
'Gas, Piotr'
'Chorazy, Szymon'
_publ_section_title
;
 Decanuclear {CuI6ReV4} clusters utilizing cyanido and nitrido molecular
 bridges as efficient ligand-modulated luminophores
;
_journal_issue                   47
_journal_name_full               'Chemical Communications'
_journal_page_first              8580
_journal_page_last               8583
_journal_paper_doi               10.1039/D5CC00403A
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety
'C231.20 H180.80 Cu6 N31.60 O3.60 P12 Re4, 10.2(C H4 O), 0.8(C H O)'
_chemical_formula_sum            'C242.2 H224.8 Cu6 N31.6 O14.6 P12 Re4'
_chemical_formula_weight         5309.46
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-05-05T22:04:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-05-05 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.983(3)
_cell_angle_beta                 99.066(3)
_cell_angle_gamma                110.968(3)
_cell_formula_units_Z            1
_cell_length_a                   17.8452(19)
_cell_length_b                   19.7115(19)
_cell_length_c                   21.973(2)
_cell_measurement_reflns_used    58620
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.026
_cell_measurement_theta_min      1.895
_cell_measurement_wavelength     0.71073
_cell_volume                     6301.9(11)
_computing_data_collection       'Bruker APEX4'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58620
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.026
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_min         1.895
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2670
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1584
_refine_ls_number_reflns         22245
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0629P)²+22.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.149
_refine_ls_wR_factor_ref         0.1759
_reflns_Friedel_coverage         0
_reflns_number_gt                14682
_reflns_number_total             22245
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00403a2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7134511--7134518.cif.'
_cod_original_cell_volume        6301.8(11)
_cod_original_formula_sum        'C242.20 H224.80 Cu6 N31.60 O14.60 P12 Re4'
_cod_database_code               7134512
_shelx_shelxl_version_number     2018/3
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.22798(2) 0.33617(2) 0.19947(2) 0.02934(11) Uani 1 1 d . . . . .
Re2 Re 0.53767(2) 0.34947(2) 0.50081(2) 0.03058(12) Uani 1 1 d D . . . .
Cu1 Cu 0.30934(7) 0.45224(7) 0.47048(6) 0.0326(3) Uani 1 1 d . . . . .
Cu2 Cu 0.36912(7) 0.15791(7) 0.23467(6) 0.0329(3) Uani 1 1 d . . . . .
Cu3 Cu 0.63146(7) 0.45799(7) 0.76930(6) 0.0323(3) Uani 1 1 d . . . . .
P2 P 0.20283(15) 0.43861(16) 0.51439(13) 0.0338(6) Uani 1 1 d . . . . .
P6 P 0.52080(16) 0.47616(16) 0.79734(13) 0.0348(6) Uani 1 1 d . . . . .
P1 P 0.10227(16) 0.35813(16) 0.19010(13) 0.0344(6) Uani 1 1 d . . . . .
P4 P 0.24962(17) 0.06596(15) 0.23601(14) 0.0394(7) Uani 1 1 d . . . . .
P5 P 0.68778(18) 0.40006(17) 0.82163(15) 0.0413(7) Uani 1 1 d . . . . .
P3 P 0.43017(18) 0.08994(17) 0.16935(14) 0.0404(7) Uani 1 1 d . . . . .
N2 N 0.2706(5) 0.3954(5) 0.3655(4) 0.0312(18) Uani 1 1 d . . . . .
N7 N 0.3923(5) 0.4134(5) 0.4967(4) 0.036(2) Uani 1 1 d . . . . .
N8 N 0.4439(5) 0.2341(5) 0.3341(4) 0.0336(19) Uani 1 1 d . . . . .
N3 N 0.3316(5) 0.2327(5) 0.2072(4) 0.036(2) Uani 1 1 d . . . . .
N9 N 0.5980(5) 0.4055(5) 0.6663(4) 0.037(2) Uani 1 1 d . . . . .
C2 C 0.2538(6) 0.3727(5) 0.3070(5) 0.030(2) Uani 1 1 d . . . . .
N5 N 0.0988(5) 0.2269(6) 0.1872(4) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.5745(6) 0.3874(6) 0.6078(5) 0.034(2) Uani 1 1 d . . . . .
C8 C 0.4771(6) 0.2761(6) 0.3923(5) 0.029(2) Uani 1 1 d . . . . .
C7 C 0.4448(6) 0.3916(6) 0.5009(4) 0.034(2) Uani 1 1 d . . . . .
C3 C 0.2988(6) 0.2724(6) 0.2044(5) 0.033(2) Uani 1 1 d . . . . .
N11 N 0.2549(6) 0.6042(6) 0.5707(5) 0.063(3) Uani 1 1 d . . . . .
C100 C 0.5050(6) 0.5343(6) 0.7003(5) 0.037(2) Uani 1 1 d . . . . .
H100 H 0.543827 0.514823 0.685268 0.044 Uiso 1 1 calc R U . . .
C99 C 0.4758(6) 0.5743(6) 0.6693(5) 0.041(3) Uani 1 1 d . . . . .
H99 H 0.494061 0.582226 0.633029 0.05 Uiso 1 1 calc R U . . .
C23 C 0.0960(6) 0.4310(6) 0.2669(5) 0.038(2) Uani 1 1 d . . . . .
C101 C 0.4782(6) 0.5228(6) 0.7524(5) 0.036(2) Uani 1 1 d . . . . .
C4 C 0.1892(6) 0.2640(6) 0.0913(5) 0.041(3) Uani 1 1 d . . . . .
C73 C 0.2325(7) 0.1897(6) 0.3386(5) 0.043(3) Uani 1 1 d . . . . .
H73 H 0.277153 0.226844 0.331462 0.051 Uiso 1 1 calc R U . . .
C15 C -0.0458(6) 0.2073(7) 0.1584(5) 0.048(3) Uani 1 1 d . . . . .
H15 H -0.085529 0.227474 0.150769 0.058 Uiso 1 1 calc R U . . .
C16 C 0.0406(6) 0.2537(6) 0.1765(5) 0.040(2) Uani 1 1 d . . . . .
C108 C 0.4273(6) 0.3837(6) 0.7821(5) 0.040(3) Uani 1 1 d . . . . .
C33 C 0.2172(6) 0.5358(6) 0.5807(5) 0.033(2) Uani 1 1 d . . . . .
C68 C 0.2026(7) 0.1061(6) 0.3000(6) 0.047(3) Uani 1 1 d . . . . .
C98 C 0.4206(6) 0.6018(6) 0.6921(5) 0.042(3) Uani 1 1 d . . . . .
H98 H 0.400564 0.630547 0.672886 0.051 Uiso 1 1 calc R U . . .
C109 C 0.3661(7) 0.3877(7) 0.8129(5) 0.049(3) Uani 1 1 d . . . . .
H109 H 0.370985 0.439036 0.844239 0.059 Uiso 1 1 calc R U . . .
C28 C 0.1716(6) 0.4962(6) 0.3187(5) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.224954 0.502277 0.313193 0.043 Uiso 1 1 calc R U . . .
C10 C 0.6080(7) 0.2830(6) 0.4957(5) 0.039(3) Uani 1 1 d . . . . .
C17 C 0.0469(6) 0.3647(6) 0.1171(5) 0.041(3) Uani 1 1 d . . . . .
C104 C 0.6285(7) 0.6906(7) 0.9788(6) 0.053(3) Uani 1 1 d . . . . .
H104 H 0.65224 0.747679 0.992325 0.063 Uiso 1 1 calc R U . . .
C34 C 0.0941(5) 0.3919(6) 0.4533(5) 0.032(2) Uani 1 1 d . . . . .
C29 C 0.2776(6) 0.6839(6) 0.6234(5) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.304023 0.730708 0.616816 0.051 Uiso 1 1 calc R U . . .
C32 C 0.1997(6) 0.5467(6) 0.6405(5) 0.033(2) Uani 1 1 d . . . . .
H32 H 0.172224 0.500069 0.646997 0.039 Uiso 1 1 calc R U . . .
N12 N 0.2933(7) -0.0451(7) 0.0639(5) 0.074(3) Uani 1 1 d . . . . .
N10 N 0.6467(6) 0.2480(6) 0.4941(5) 0.062(3) Uani 1 1 d . . . . .
C91 C 0.6083(4) 0.3081(4) 0.8196(4) 0.051(3) Uani 1 1 d G . . . .
C92 C 0.5816(6) 0.2305(5) 0.7650(4) 0.072(4) Uani 1 1 d G . . . .
H92 H 0.607979 0.224023 0.730245 0.086 Uiso 1 1 calc R U . . .
C93 C 0.5164(6) 0.1624(4) 0.7611(5) 0.089(5) Uani 1 1 d G . . . .
H93 H 0.498151 0.109305 0.7238 0.106 Uiso 1 1 calc R U . . .
C94 C 0.4778(5) 0.1718(5) 0.8119(6) 0.087(5) Uani 1 1 d G . . . .
H94 H 0.433231 0.125264 0.809308 0.104 Uiso 1 1 calc R U . . .
C95 C 0.5045(5) 0.2495(6) 0.8665(5) 0.076(4) Uani 1 1 d G . . . .
H95 H 0.478138 0.255941 0.901262 0.092 Uiso 1 1 calc R U . . .
C96 C 0.5697(5) 0.3176(5) 0.8704(4) 0.057(3) Uani 1 1 d G . . . .
H96 H 0.587967 0.370661 0.907708 0.069 Uiso 1 1 calc R U . . .
C74 C 0.1605(7) 0.0057(6) 0.1545(6) 0.047(3) Uani 1 1 d . . . . .
C27 C 0.1683(7) 0.5519(7) 0.3779(5) 0.047(3) Uani 1 1 d . . . . .
H27 H 0.219615 0.596241 0.413356 0.057 Uiso 1 1 calc R U . . .
C97 C 0.3940(7) 0.5869(7) 0.7441(6) 0.052(3) Uani 1 1 d . . . . .
H97 H 0.353878 0.604682 0.758577 0.062 Uiso 1 1 calc R U . . .
C39 C 0.0749(6) 0.3286(6) 0.3904(5) 0.042(3) Uani 1 1 d . . . . .
H39 H 0.11847 0.315599 0.377931 0.05 Uiso 1 1 calc R U . . .
C102 C 0.5556(6) 0.5502(6) 0.8887(5) 0.035(2) Uani 1 1 d . . . . .
C105 C 0.6308(7) 0.6645(8) 1.0291(6) 0.054(3) Uani 1 1 d . . . . .
H105 H 0.655369 0.703737 1.077055 0.064 Uiso 1 1 calc R U . . .
C14 C -0.0708(8) 0.1290(7) 0.1519(6) 0.056(3) Uani 1 1 d . . . . .
H14 H -0.12981 0.094013 0.13867 0.068 Uiso 1 1 calc R U . . .
C113 C 0.4222(7) 0.3080(6) 0.7379(5) 0.046(3) Uani 1 1 d . . . . .
H113 H 0.465973 0.306061 0.71876 0.055 Uiso 1 1 calc R U . . .
C38 C -0.0084(7) 0.2826(7) 0.3442(6) 0.050(3) Uani 1 1 d . . . . .
H38 H -0.022442 0.238239 0.300008 0.061 Uiso 1 1 calc R U . . .
C49 C 0.3829(7) -0.0800(6) 0.1270(6) 0.048(3) Uani 1 1 d . . . . .
H49 H 0.432891 -0.063138 0.163063 0.057 Uiso 1 1 calc R U . . .
C24 C 0.0178(6) 0.4230(7) 0.2744(6) 0.050(3) Uani 1 1 d . . . . .
H24 H -0.03371 0.380347 0.237981 0.06 Uiso 1 1 calc R U . . .
C72 C 0.1974(8) 0.2190(7) 0.3874(6) 0.056(3) Uani 1 1 d . . . . .
H72 H 0.221845 0.27638 0.417299 0.067 Uiso 1 1 calc R U . . .
C103 C 0.5918(6) 0.6339(7) 0.9088(6) 0.047(3) Uani 1 1 d . . . . .
H103 H 0.591279 0.652145 0.874438 0.056 Uiso 1 1 calc R U . . .
C30 C 0.2607(7) 0.6926(7) 0.6843(6) 0.054(3) Uani 1 1 d . . . . .
H30 H 0.276574 0.745815 0.720352 0.065 Uiso 1 1 calc R U . . .
C83 C 0.7699(7) 0.5493(8) 0.9409(6) 0.056(3) Uani 1 1 d . . . . .
H83 H 0.75234 0.569576 0.911178 0.067 Uiso 1 1 calc R U . . .
C12 C 0.0709(7) 0.1517(7) 0.1815(5) 0.049(3) Uani 1 1 d . . . . .
H12 H 0.111791 0.133028 0.190065 0.059 Uiso 1 1 calc R U . . .
C37 C -0.0699(6) 0.3026(7) 0.3639(6) 0.055(3) Uani 1 1 d . . . . .
H37 H -0.127529 0.269856 0.333824 0.066 Uiso 1 1 calc R U . . .
C79 C 0.1686(7) 0.0313(7) 0.1035(6) 0.061(4) Uani 1 1 d . . . . .
H79 H 0.220249 0.075643 0.111358 0.073 Uiso 1 1 calc R U . . .
C13 C -0.0130(8) 0.0998(6) 0.1641(6) 0.052(3) Uani 1 1 d . . . . .
H13 H -0.030798 0.046537 0.160596 0.062 Uiso 1 1 calc R U . . .
C107 C 0.5611(8) 0.5267(7) 0.9403(6) 0.053(3) Uani 1 1 d . . . . .
H107 H 0.538824 0.469956 0.927794 0.064 Uiso 1 1 calc R U . . .
C50 C 0.3652(7) -0.0219(7) 0.1147(5) 0.048(3) Uani 1 1 d . . . . .
C31 C 0.2209(6) 0.6245(7) 0.6929(5) 0.049(3) Uani 1 1 d . . . . .
H31 H 0.207945 0.630516 0.734327 0.059 Uiso 1 1 calc R U . . .
C84 C 0.7497(7) 0.4668(8) 0.9146(6) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.0914(8) 0.5435(8) 0.3858(7) 0.061(3) Uani 1 1 d . . . . .
H26 H 0.089898 0.583066 0.426252 0.074 Uiso 1 1 calc R U . . .
C19 C -0.0302(8) 0.3004(8) -0.0064(6) 0.064(4) Uani 1 1 d . . . . .
H19 H -0.053975 0.254587 -0.051592 0.077 Uiso 1 1 calc R U . . .
C85 C 0.7588(8) 0.3637(7) 0.7837(7) 0.052(3) Uani 1 1 d . . . . .
C106 C 0.5989(8) 0.5849(8) 1.0108(6) 0.060(3) Uani 1 1 d . . . . .
H106 H 0.601798 0.567475 1.045608 0.072 Uiso 1 1 calc R U . . .
C111 C 0.2902(9) 0.2394(9) 0.7517(7) 0.071(4) Uani 1 1 d . . . . .
H111 H 0.242612 0.189705 0.740763 0.085 Uiso 1 1 calc R U . . .
C18 C 0.0094(7) 0.2967(8) 0.0506(5) 0.057(3) Uani 1 1 d . . . . .
H18 H 0.011236 0.247124 0.04467 0.068 Uiso 1 1 calc R U . . .
C36 C -0.0498(7) 0.3688(8) 0.4260(7) 0.072(4) Uani 1 1 d . . . . .
H36 H -0.092506 0.384092 0.437492 0.086 Uiso 1 1 calc R U . . .
C57 C 0.5258(7) 0.0936(6) 0.2181(6) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.0329(6) 0.4132(6) 0.4719(5) 0.043(3) Uani 1 1 d . . . . .
H35 H 0.047266 0.458004 0.515972 0.051 Uiso 1 1 calc R U . . .
C22 C 0.0425(7) 0.4356(7) 0.1253(6) 0.055(3) Uani 1 1 d . . . . .
H22 H 0.065876 0.481712 0.17025 0.065 Uiso 1 1 calc R U . . .
C69 C 0.1356(8) 0.0539(7) 0.3070(7) 0.069(4) Uani 1 1 d . . . . .
H69 H 0.113696 -0.003746 0.279526 0.082 Uiso 1 1 calc R U . . .
C67 C 0.2649(8) -0.0087(7) 0.2567(7) 0.057(3) Uani 1 1 d . U . . .
C82 C 0.8172(9) 0.6033(9) 1.0128(6) 0.073(4) Uani 1 1 d . . . . .
H82 H 0.831408 0.659996 1.031778 0.088 Uiso 1 1 calc R U . . .
C48 C 0.3264(8) -0.1628(7) 0.0857(7) 0.059(3) Uani 1 1 d . . . . .
H48 H 0.338111 -0.203214 0.092667 0.071 Uiso 1 1 calc R U . . .
C51 C 0.4638(8) 0.1225(8) 0.1067(6) 0.058(3) Uani 1 1 d . . . . .
C52 C 0.4894(8) 0.2047(7) 0.1245(6) 0.057(3) Uani 1 1 d . . . . .
H52 H 0.486989 0.239932 0.166911 0.069 Uiso 1 1 calc R U . . .
C77 C 0.0278(8) -0.0731(9) 0.0297(8) 0.083(5) Uani 1 1 d . . . . .
H77 H -0.01839 -0.101535 -0.012862 0.1 Uiso 1 1 calc R U . . .
C110 C 0.2957(7) 0.3128(9) 0.7963(7) 0.068(4) Uani 1 1 d . . . . .
H110 H 0.252298 0.313624 0.816171 0.082 Uiso 1 1 calc R U . . .
C86 C 0.7453(10) 0.3383(8) 0.7145(7) 0.071(4) Uani 1 1 d . . . . .
H86 H 0.700319 0.340447 0.687056 0.086 Uiso 1 1 calc R U . . .
C112 C 0.3520(8) 0.2359(8) 0.7224(7) 0.063(4) Uani 1 1 d . . . . .
H112 H 0.346835 0.18427 0.691512 0.075 Uiso 1 1 calc R U . . .
C25 C 0.0153(8) 0.4777(8) 0.3354(6) 0.063(4) Uani 1 1 d . . . . .
H25 H -0.037593 0.470363 0.342606 0.075 Uiso 1 1 calc R U . . .
C40 C 0.1893(4) 0.3771(4) 0.5590(4) 0.041(3) Uani 1 1 d G . . . .
C41 C 0.1089(3) 0.3312(6) 0.5584(4) 0.072(4) Uani 1 1 d G . . . .
H41 H 0.060257 0.330778 0.533086 0.087 Uiso 1 1 calc R U . . .
C42 C 0.0997(4) 0.2859(6) 0.5947(5) 0.116(7) Uani 1 1 d DG . . . .
H42 H 0.044778 0.254507 0.594254 0.139 Uiso 1 1 calc R U . . .
C43 C 0.1709(5) 0.2865(6) 0.6317(5) 0.094(5) Uani 1 1 d G . . . .
H43 H 0.164654 0.25554 0.656551 0.113 Uiso 1 1 calc R U . . .
C44 C 0.2513(4) 0.3324(5) 0.6324(4) 0.067(4) Uani 1 1 d G . . . .
H44 H 0.300011 0.332844 0.657681 0.08 Uiso 1 1 calc R U . . .
C45 C 0.2605(3) 0.3777(4) 0.5961(4) 0.047(3) Uani 1 1 d G . . . .
H45 H 0.315492 0.409116 0.596514 0.056 Uiso 1 1 calc R U . . .
N14 N 0.7737(8) 0.4353(8) 0.9580(6) 0.084(4) Uani 1 1 d . . . . .
C21 C 0.0038(8) 0.4394(8) 0.0677(7) 0.068(4) Uani 1 1 d . . . . .
H21 H 0.003795 0.489448 0.072922 0.082 Uiso 1 1 calc R U . . .
C75 C 0.0879(8) -0.0574(8) 0.1419(7) 0.069(4) Uani 1 1 d . . . . .
H75 H 0.081951 -0.07526 0.176282 0.083 Uiso 1 1 calc R U . . .
C46 C 0.2392(8) -0.1279(8) 0.0248(6) 0.071(4) Uani 1 1 d . . . . .
H46 H 0.188993 -0.144903 -0.011169 0.085 Uiso 1 1 calc R U . . .
C62 C 0.5308(9) 0.0984(7) 0.2824(7) 0.070(4) Uani 1 1 d . . . . .
H62 H 0.488979 0.106944 0.301682 0.084 Uiso 1 1 calc R U . . .
C76 C 0.0210(9) -0.0974(9) 0.0799(8) 0.095(6) Uani 1 1 d . . . . .
H76 H -0.030075 -0.142088 0.072226 0.114 Uiso 1 1 calc R U . . .
C53 C 0.5178(9) 0.2358(8) 0.0818(7) 0.071(4) Uani 1 1 d . . . . .
H53 H 0.537022 0.292706 0.095917 0.085 Uiso 1 1 calc R U . . .
C78 C 0.0996(8) -0.0089(8) 0.0396(7) 0.075(4) Uani 1 1 d . . . . .
H78 H 0.103967 0.008795 0.005074 0.09 Uiso 1 1 calc R U . . .
C58 C 0.5843(7) 0.0804(7) 0.1898(7) 0.062(4) Uani 1 1 d . . . . .
H58 H 0.579801 0.075776 0.144568 0.075 Uiso 1 1 calc R U . . .
C47 C 0.2540(8) -0.1859(8) 0.0349(7) 0.071(4) Uani 1 1 d . . . . .
H47 H 0.214374 -0.242313 0.006983 0.085 Uiso 1 1 calc R U . . .
C80 C 0.8204(8) 0.4897(12) 1.0281(7) 0.085(5) Uani 1 1 d . . . . .
H80 H 0.837632 0.469997 1.058351 0.102 Uiso 1 1 calc R U . . .
C87 C 0.7974(11) 0.3092(9) 0.6840(9) 0.092(5) Uani 1 1 d . . . . .
H87 H 0.786468 0.289112 0.635288 0.11 Uiso 1 1 calc R U . . .
C61 C 0.5954(12) 0.0914(8) 0.3208(9) 0.104(7) Uani 1 1 d . . . . .
H61 H 0.598771 0.09507 0.365628 0.125 Uiso 1 1 calc R U . . .
C81 C 0.8419(9) 0.5730(12) 1.0543(7) 0.096(6) Uani 1 1 d . . . . .
H81 H 0.874608 0.609376 1.102164 0.115 Uiso 1 1 calc R U . . .
C90 C 0.8250(8) 0.3620(7) 0.8234(7) 0.065(4) Uani 1 1 d . . . . .
H90 H 0.834066 0.379044 0.871659 0.078 Uiso 1 1 calc R U . . .
C55 C 0.4884(12) 0.1019(10) -0.0006(9) 0.108(6) Uani 1 1 d . . . . .
H55 H 0.486606 0.065999 -0.044747 0.129 Uiso 1 1 calc R U . . .
C89 C 0.8782(10) 0.3358(10) 0.7939(11) 0.104(6) Uani 1 1 d . . . . .
H89 H 0.924771 0.335736 0.821607 0.125 Uiso 1 1 calc R U . . .
C20 C -0.0344(9) 0.3720(10) 0.0035(7) 0.082(5) Uani 1 1 d . . . . .
H20 H -0.064264 0.374606 -0.034718 0.098 Uiso 1 1 calc R U . . .
C54 C 0.5190(12) 0.1861(10) 0.0193(8) 0.098(6) Uani 1 1 d . . . . .
H54 H 0.539841 0.20787 -0.009993 0.118 Uiso 1 1 calc R U . . .
C56 C 0.4613(11) 0.0710(9) 0.0423(7) 0.082(5) Uani 1 1 d . . . . .
H56 H 0.440698 0.013894 0.027855 0.099 Uiso 1 1 calc R U . . .
C88 C 0.8635(11) 0.3096(10) 0.7238(11) 0.100(6) Uani 1 1 d . . . . .
H88 H 0.900249 0.291579 0.703089 0.12 Uiso 1 1 calc R U . . .
C70 C 0.0996(10) 0.0843(8) 0.3536(9) 0.098(6) Uani 1 1 d . . . . .
H70 H 0.052752 0.04722 0.358876 0.118 Uiso 1 1 calc R U . . .
N13 N 0.3213(11) 0.0231(10) 0.3229(9) 0.134(6) Uani 1 1 d . U . . .
C71 C 0.1293(9) 0.1677(8) 0.3935(8) 0.085(5) Uani 1 1 d . . . . .
H71 H 0.102058 0.188259 0.424506 0.102 Uiso 1 1 calc R U . . .
C60 C 0.6526(11) 0.0789(9) 0.2902(11) 0.106(8) Uani 1 1 d . . . . .
H60 H 0.697135 0.073516 0.314784 0.128 Uiso 1 1 calc R U . . .
C66 C 0.2385(10) -0.0878(8) 0.2127(8) 0.078(4) Uani 1 1 d . U . . .
H66 H 0.204496 -0.109377 0.165714 0.093 Uiso 1 1 calc R U . . .
C65 C 0.2594(12) -0.1408(10) 0.2336(10) 0.103(5) Uani 1 1 d . U . . .
H65 H 0.236471 -0.197862 0.203083 0.124 Uiso 1 1 calc R U . . .
C64 C 0.3125(13) -0.1063(13) 0.2980(11) 0.115(6) Uani 1 1 d . U . . .
H64 H 0.326988 -0.141232 0.312309 0.138 Uiso 1 1 calc R U . . .
C59 C 0.6501(10) 0.0735(10) 0.2245(13) 0.121(8) Uani 1 1 d . . . . .
H59 H 0.69181 0.065361 0.204799 0.146 Uiso 1 1 calc R U . . .
C63 C 0.3480(14) -0.0261(14) 0.3451(12) 0.141(8) Uani 1 1 d . U . . .
H63 H 0.388007 -0.00416 0.389798 0.169 Uiso 1 1 calc R U . . .
N6 N 0.6116(4) 0.4332(5) 0.5055(4) 0.035(2) Uani 1 1 d . . . . .
N1 N 0.2928(5) 0.4259(5) 0.2071(3) 0.0336(19) Uani 1 1 d . . . . .
N4 N 0.1706(6) 0.2218(6) 0.0320(5) 0.063(3) Uani 1 1 d . . . . .
N15 N 0.4217(5) 0.5490(5) 0.7749(4) 0.046(2) Uani 1 1 d D . . . .
C3S C 0.1337(13) 0.4913(13) 0.7886(10) 0.101(7) Uani 0.8 1 d . U P . .
H3S1 H 0.165288 0.459469 0.775843 0.151 Uiso 0.8 1 calc R U P . .
H3S2 H 0.101865 0.489233 0.746774 0.151 Uiso 0.8 1 calc R U P . .
H3S3 H 0.093903 0.467925 0.809682 0.151 Uiso 0.8 1 calc R U P . .
O3S O 0.1933(9) 0.5764(9) 0.8384(7) 0.099(4) Uani 0.8 1 d . U P . .
H3S H 0.237202 0.578172 0.861004 0.148 Uiso 0.8 1 calc R U P . .
C5S C 0.871(2) 0.070(2) 0.304(2) 0.088(11) Uani 0.4 1 d . U P A 1
H5S1 H 0.888976 0.101383 0.355201 0.105 Uiso 0.4 1 calc R U P A 1
H5S2 H 0.853711 0.10055 0.283163 0.105 Uiso 0.4 1 calc R U P A 1
H5S3 H 0.91759 0.061956 0.290696 0.105 Uiso 0.4 1 calc R U P A 1
O5S O 0.8056(17) -0.0013(16) 0.2829(14) 0.092(8) Uani 0.4 1 d . U P A 1
H5S H 0.830(5) -0.052(11) 0.318(7) 0.111 Uiso 0.4 1 d R U P A 1
O9S O 0.807(2) -0.115(2) 0.1695(19) 0.055(10) Uani 0.2 1 d D U P B 1
H9S H 0.815272 -0.080642 0.153913 0.083 Uiso 0.2 1 calc R U P B 1
C9S C 0.870(4) -0.141(4) 0.166(4) 0.08(2) Uani 0.2 1 d D U P B 1
H9S1 H 0.88186 -0.153228 0.205104 0.125 Uiso 0.2 1 calc R U P B 1
H9S2 H 0.921652 -0.098153 0.169377 0.125 Uiso 0.2 1 calc R U P B 1
H9S3 H 0.849401 -0.191102 0.122043 0.125 Uiso 0.2 1 calc R U P B 1
C12S C 0.799(5) -0.058(5) 0.188(4) 0.10(3) Uani 0.2 1 d D U P C 2
H12A H 0.849298 -0.056646 0.174861 0.147 Uiso 0.2 1 calc R U P C 2
H12B H 0.761943 -0.113736 0.178714 0.147 Uiso 0.2 1 calc R U P C 2
H12C H 0.8165 -0.019852 0.237267 0.147 Uiso 0.2 1 calc R U P C 2
O12S O 0.754(4) -0.035(3) 0.148(3) 0.12(2) Uani 0.2 1 d D U P C 2
H12S H 0.747806 -0.061055 0.105955 0.175 Uiso 0.2 1 calc R U P C 2
C1S C 0.2634(12) 0.0839(13) -0.0190(11) 0.111(7) Uani 0.8 1 d D U P D 3
H1S1 H 0.29731 0.071372 -0.048573 0.167 Uiso 0.8 1 calc R U P D 3
H1S2 H 0.241277 0.040541 -0.005462 0.167 Uiso 0.8 1 calc R U P D 3
H1S3 H 0.2993 0.136702 0.02289 0.167 Uiso 0.8 1 calc R U P D 3
O1S O 0.1924(8) 0.0885(8) -0.0574(7) 0.103(5) Uani 0.8 1 d D . P D 3
H1S H 0.178463 0.120186 -0.029284 0.154 Uiso 0.8 1 calc R U P D 3
C6S C -0.0678(14) 0.1376(19) 0.6272(17) 0.080(10) Uani 0.4 1 d D U P E 1
H6S1 H -0.065855 0.189299 0.630816 0.12 Uiso 0.4 1 calc R U P E 1
H6S2 H -0.067673 0.104754 0.580989 0.12 Uiso 0.4 1 calc R U P E 1
H6S3 H -0.017881 0.149376 0.663021 0.12 Uiso 0.4 1 calc R U P E 1
O6S O -0.1399(17) 0.0950(16) 0.6367(15) 0.110(9) Uani 0.4 1 d D U P E 1
C7S C 0.060(6) 0.159(5) 0.729(3) 0.12(3) Uani 0.2 1 d D U P F 2
H7S1 H 0.115261 0.174493 0.76183 0.186 Uiso 0.2 1 calc R U P F 2
H7S2 H 0.014102 0.121905 0.737547 0.186 Uiso 0.2 1 calc R U P F 2
H7S3 H 0.053657 0.208061 0.736449 0.186 Uiso 0.2 1 calc R U P F 2
O7S O 0.058(3) 0.118(3) 0.660(2) 0.079(14) Uani 0.2 1 d D U P F 2
H7S H 0.008277 0.096559 0.631949 0.119 Uiso 0.2 1 calc R U P F 2
C11S C -0.113(4) -0.052(4) 0.420(4) 0.10(3) Uani 0.2 1 d D U P G 3
H11A H -0.076907 -0.04856 0.390126 0.155 Uiso 0.2 1 calc R U P G 3
H11B H -0.145021 -0.109664 0.408478 0.155 Uiso 0.2 1 calc R U P G 3
H11C H -0.07617 -0.020202 0.468739 0.155 Uiso 0.2 1 calc R U P G 3
O11S O -0.170(3) -0.020(3) 0.407(3) 0.105(18) Uani 0.2 1 d D U P G 3
O8S O 0.968(3) 0.787(3) 1.188(3) 0.131(18) Uani 0.25 1 d D U P H 3
C8S C 0.952(3) 0.740(3) 1.223(2) 0.061(13) Uani 0.25 1 d D U P H 3
H8S1 H 0.991238 0.772883 1.271643 0.091 Uiso 0.25 1 calc R U P H 3
H8S2 H 0.960751 0.691325 1.200179 0.091 Uiso 0.25 1 calc R U P H 3
H8S3 H 0.893239 0.722268 1.222942 0.091 Uiso 0.25 1 calc R U P H 3
C2S C 0.2667(13) 0.7800(13) 0.8687(10) 0.112(7) Uani 0.8 1 d D U P . .
H2S1 H 0.261103 0.820995 0.855967 0.167 Uiso 0.8 1 calc R U P . .
H2S2 H 0.295988 0.754114 0.841021 0.167 Uiso 0.8 1 calc R U P . .
H2S3 H 0.29987 0.806833 0.918347 0.167 Uiso 0.8 1 calc R U P . .
O2S O 0.1860(6) 0.7202(7) 0.8555(6) 0.071(3) Uani 0.8 1 d D U P . .
C4S C 0.3774(11) 0.5909(10) 0.9461(7) 0.098(5) Uani 1 1 d D . . . .
H4S1 H 0.438461 0.609122 0.954056 0.147 Uiso 1 1 calc R U . . .
H4S2 H 0.355319 0.546764 0.958761 0.147 Uiso 1 1 calc R U . . .
H4S3 H 0.368352 0.637134 0.974671 0.147 Uiso 1 1 calc R U . . .
O4S O 0.3323(7) 0.5602(8) 0.8720(6) 0.103(4) Uani 1 1 d D . . . .
N1L N 0.4346(14) 0.2354(12) 0.5100(16) 0.042(3) Uani 0.3273 1 d DG U P I 1
C1L C 0.3539(17) 0.2307(12) 0.4925(13) 0.054(5) Uani 0.3273 1 d G U P I 1
H1L H 0.345011 0.266889 0.476779 0.064 Uiso 0.3273 1 calc R U P I 1
C2L C 0.2863(13) 0.1729(16) 0.4979(15) 0.061(8) Uani 0.3273 1 d G U P I 1
H2L H 0.23112 0.169613 0.48592 0.073 Uiso 0.3273 1 calc R U P I 1
C3L C 0.2993(15) 0.1199(15) 0.5208(17) 0.076(12) Uani 0.3273 1 d DG U P I 1
H3L H 0.253078 0.08037 0.52456 0.091 Uiso 0.3273 1 calc R U P I 1
C4L C 0.3800(17) 0.1246(15) 0.5384(17) 0.091(9) Uani 0.3273 1 d DG U P I 1
C5L C 0.4477(13) 0.1824(16) 0.5329(17) 0.082(9) Uani 0.3273 1 d G U P I 1
H5L H 0.50282 0.185677 0.544918 0.098 Uiso 0.3273 1 calc R U P I 1
C6L C 0.419(3) 0.077(2) 0.5481(15) 0.105(8) Uani 0.3273 1 d D U P I 1
H6L H 0.478166 0.092929 0.560613 0.126 Uiso 0.3273 1 calc R U P I 1
C7L C 0.354(3) 0.003(2) 0.5358(16) 0.102(8) Uani 0.3273 1 d D U P I 1
H7L H 0.296621 -0.004686 0.525057 0.122 Uiso 0.3273 1 calc R U P I 1
C8L C 0.371(2) -0.061(2) 0.539(2) 0.092(8) Uani 0.3273 1 d D U P I 1
O1L O 0.451(2) -0.051(2) 0.5602(18) 0.103(11) Uani 0.3273 1 d D U P I 1
H1L1 H 0.459141 -0.083093 0.527312 0.124 Uiso 0.1636 1 calc R U P I 1
O2L O 0.307(2) -0.137(2) 0.517(2) 0.073(5) Uani 0.3273 1 d D U P I 1
H2L1 H 0.286585 -0.16131 0.47332 0.088 Uiso 0.1636 1 calc R U P I 1
N1LA N 0.4243(9) 0.2415(8) 0.5083(10) 0.042(3) Uani 0.4723 1 d DG U P I 2
C1LA C 0.3523(11) 0.2469(9) 0.5212(9) 0.054(5) Uani 0.4723 1 d G U P I 2
H1LA H 0.341607 0.290772 0.521263 0.064 Uiso 0.4723 1 calc R U P I 2
C2LA C 0.2959(9) 0.1880(12) 0.5339(11) 0.095(11) Uani 0.4723 1 d G U P I 2
H2LA H 0.246731 0.191722 0.542718 0.114 Uiso 0.4723 1 calc R U P I 2
C3LA C 0.3116(12) 0.1238(11) 0.5338(12) 0.083(12) Uani 0.4733 1 d G U P I 2
H3LA H 0.273074 0.083585 0.542526 0.1 Uiso 0.4733 1 calc R U P I 2
C4LA C 0.3836(12) 0.1184(9) 0.5210(10) 0.060(8) Uani 0.4723 1 d DG U P I 2
C5LA C 0.4400(9) 0.1772(10) 0.5082(9) 0.045(5) Uani 0.4723 1 d G U P I 2
H5LA H 0.48917 0.173545 0.499422 0.054 Uiso 0.4723 1 calc R U P I 2
C6LA C 0.390(2) 0.0476(11) 0.5150(10) 0.105(8) Uani 0.4723 1 d D U P I 2
H6LA H 0.440168 0.044468 0.507283 0.126 Uiso 0.4723 1 calc R U P I 2
C7LA C 0.332(2) -0.0189(16) 0.5193(14) 0.102(8) Uani 0.4723 1 d D U P I 2
H7LA H 0.284678 -0.017137 0.533354 0.122 Uiso 0.4723 1 calc R U P I 2
C8LA C 0.3470(17) -0.0937(18) 0.5005(17) 0.092(8) Uani 0.4723 1 d D U P I 2
O1LA O 0.4268(18) -0.080(2) 0.5009(19) 0.176(13) Uani 0.4723 1 d D U P I 2
H1L2 H 0.424902 -0.111578 0.461788 0.212 Uiso 0.2362 1 calc R U P I 2
O2LA O 0.2859(17) -0.1500(17) 0.5094(15) 0.073(5) Uani 0.4723 1 d D U P I 2
H2L2 H 0.239333 -0.170649 0.477618 0.088 Uiso 0.2362 1 calc R U P I 2
O3L O 0.4292(19) 0.2260(17) 0.494(2) 0.042(3) Uani 0.2004 1 d D U P I 3
H3LB H 0.3966(19) 0.2288(17) 0.518(2) 0.051 Uiso 0.2004 1 d DR U P I 3
C5LB C 0.490(3) 0.212(4) 0.537(3) 0.074(12) Uani 0.2004 1 d D U P I 3
H5L1 H 0.54891 0.246529 0.542677 0.088 Uiso 0.2004 1 calc R U P I 3
H5L2 H 0.478101 0.154002 0.514143 0.088 Uiso 0.2004 1 calc R U P I 3
H5L3 H 0.484039 0.225996 0.583292 0.088 Uiso 0.2004 1 calc R U P I 3
C10S C 0.116(4) -0.161(4) 0.527(4) 0.12(2) Uani 0.25 1 d D U P J 4
H10A H 0.096122 -0.162196 0.565924 0.139 Uiso 0.25 1 calc R U P J 4
H10B H 0.069124 -0.171335 0.489202 0.139 Uiso 0.25 1 calc R U P J 4
H10C H 0.163246 -0.106325 0.543035 0.139 Uiso 0.25 1 calc R U P J 4
O10S O 0.144(3) -0.220(3) 0.503(3) 0.123(17) Uani 0.25 1 d D U P J 4
H10S H 0.195465 -0.197704 0.508172 0.148 Uiso 0.25 1 calc R U P J 4
H6S H -0.1824(15) 0.078(11) 0.602(5) 0.185 Uiso 0.4 1 d D U P K 1
H11S H -0.136(6) 0.0311(19) 0.422(7) 0.185 Uiso 0.2 1 d D U P L 3
H8S H 1.016(9) 0.794(16) 1.183(14) 0.185 Uiso 0.25 1 d D U P M 3
H4S H 0.372(3) 0.562(11) 0.855(2) 0.185 Uiso 1 1 d D U . . .
H2S H 0.193(2) 0.683(5) 0.862(8) 0.185 Uiso 0.8 1 d D U P . .
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'
Cu Cu 0.3201 1.2651 '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'
Re Re -1.0185 7.231 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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
N1 Re1 C3 107.9(4) . . ?
N1 Re1 C4 99.5(4) . . ?
C3 Re1 C4 84.6(4) . . ?
N1 Re1 C2 97.2(3) . . ?
C3 Re1 C2 84.5(4) . . ?
C4 Re1 C2 162.3(4) . . ?
N1 Re1 N5 159.3(3) . . ?
C3 Re1 N5 92.8(3) . . ?
C4 Re1 N5 82.7(3) . . ?
C2 Re1 N5 83.8(3) . . ?
N1 Re1 P1 96.0(3) . . ?
C3 Re1 P1 156.1(3) . . ?
C4 Re1 P1 92.2(3) . . ?
C2 Re1 P1 92.0(3) . . ?
N5 Re1 P1 63.3(2) . . ?
N6 Re2 C9 96.3(4) . . ?
N6 Re2 C7 93.9(4) . . ?
C9 Re2 C7 94.3(3) . . ?
N6 Re2 C10 98.5(4) . . ?
C9 Re2 C10 86.3(4) . . ?
C7 Re2 C10 167.4(4) . . ?
N6 Re2 C8 101.5(4) . . ?
C9 Re2 C8 161.9(4) . . ?
C7 Re2 C8 87.8(3) . . ?
C10 Re2 C8 87.8(3) . . ?
N6 Re2 N1LA 170.9(5) . . ?
C9 Re2 N1LA 77.9(5) . . ?
C7 Re2 N1LA 79.7(5) . . ?
C10 Re2 N1LA 88.2(5) . . ?
C8 Re2 N1LA 84.9(5) . . ?
N6 Re2 O3L 179.8(10) . . ?
C9 Re2 O3L 83.7(11) . . ?
C7 Re2 O3L 86.3(10) . . ?
C10 Re2 O3L 81.2(10) . . ?
C8 Re2 O3L 78.5(11) . . ?
N6 Re2 N1L 172.8(7) . . ?
C9 Re2 N1L 76.5(8) . . ?
C7 Re2 N1L 85.7(7) . . ?
C10 Re2 N1L 82.2(7) . . ?
C8 Re2 N1L 85.7(8) . . ?
N6 Cu1 N7 100.6(3) 2_666 . ?
N6 Cu1 N2 102.3(3) 2_666 . ?
N7 Cu1 N2 103.0(3) . . ?
N6 Cu1 P2 115.6(2) 2_666 . ?
N7 Cu1 P2 118.8(2) . . ?
N2 Cu1 P2 114.2(2) . . ?
N8 Cu2 N3 101.9(3) . . ?
N8 Cu2 P4 106.6(2) . . ?
N3 Cu2 P4 104.9(2) . . ?
N8 Cu2 P3 113.6(2) . . ?
N3 Cu2 P3 119.4(2) . . ?
P4 Cu2 P3 109.34(11) . . ?
N9 Cu3 N1 100.0(3) . 2_666 ?
N9 Cu3 P5 115.9(3) . . ?
N1 Cu3 P5 116.6(2) 2_666 . ?
N9 Cu3 P6 107.4(2) . . ?
N1 Cu3 P6 98.3(2) 2_666 . ?
P5 Cu3 P6 116.17(11) . . ?
C40 P2 C33 102.5(4) . . ?
C40 P2 C34 101.8(4) . . ?
C33 P2 C34 104.4(4) . . ?
C40 P2 Cu1 115.7(3) . . ?
C33 P2 Cu1 112.9(3) . . ?
C34 P2 Cu1 117.7(3) . . ?
C102 P6 C101 102.8(5) . . ?
C102 P6 C108 106.9(5) . . ?
C101 P6 C108 105.2(4) . . ?
C102 P6 Cu3 110.5(3) . . ?
C101 P6 Cu3 113.6(4) . . ?
C108 P6 Cu3 116.8(4) . . ?
C23 P1 C17 105.5(5) . . ?
C23 P1 C16 109.5(5) . . ?
C17 P1 C16 106.1(5) . . ?
C23 P1 Re1 118.9(3) . . ?
C17 P1 Re1 125.0(3) . . ?
C16 P1 Re1 88.8(3) . . ?
C67 P4 C74 104.5(6) . . ?
C67 P4 C68 101.2(5) . . ?
C74 P4 C68 103.2(5) . . ?
C67 P4 Cu2 113.7(4) . . ?
C74 P4 Cu2 115.3(4) . . ?
C68 P4 Cu2 117.1(3) . . ?
C85 P5 C84 104.9(6) . . ?
C85 P5 C91 103.0(4) . . ?
C84 P5 C91 103.5(5) . . ?
C85 P5 Cu3 115.3(4) . . ?
C84 P5 Cu3 114.6(4) . . ?
C91 P5 Cu3 114.1(3) . . ?
C51 P3 C57 103.3(6) . . ?
C51 P3 C50 102.1(5) . . ?
C57 P3 C50 100.5(5) . . ?
C51 P3 Cu2 116.4(4) . . ?
C57 P3 Cu2 115.6(4) . . ?
C50 P3 Cu2 116.7(4) . . ?
C2 N2 Cu1 171.6(8) . . ?
C7 N7 Cu1 166.8(8) . . ?
C8 N8 Cu2 171.4(8) . . ?
C3 N3 Cu2 161.0(8) . . ?
C9 N9 Cu3 166.5(8) . . ?
N2 C2 Re1 177.1(9) . . ?
C12 N5 C16 117.8(9) . . ?
C12 N5 Re1 139.5(8) . . ?
C16 N5 Re1 102.2(7) . . ?
N9 C9 Re2 175.5(9) . . ?
N8 C8 Re2 177.5(8) . . ?
N7 C7 Re2 175.8(8) . . ?
N3 C3 Re1 174.2(9) . . ?
C33 N11 C29 120.5(10) . . ?
C101 C100 C99 120.5(10) . . ?
C101 C100 H100 119.8 . . ?
C99 C100 H100 119.8 . . ?
C98 C99 C100 118.5(10) . . ?
C98 C99 H99 120.8 . . ?
C100 C99 H99 120.8 . . ?
C24 C23 C28 120.2(9) . . ?
C24 C23 P1 121.1(8) . . ?
C28 C23 P1 118.7(7) . . ?
N15 C101 C100 121.5(9) . . ?
N15 C101 P6 117.4(7) . . ?
C100 C101 P6 121.1(8) . . ?
N4 C4 Re1 176.0(10) . . ?
C72 C73 C68 119.5(10) . . ?
C72 C73 H73 120.2 . . ?
C68 C73 H73 120.2 . . ?
C16 C15 C14 115.3(11) . . ?
C16 C15 H15 122.4 . . ?
C14 C15 H15 122.4 . . ?
N5 C16 C15 124.0(10) . . ?
N5 C16 P1 105.1(7) . . ?
C15 C16 P1 130.9(9) . . ?
C109 C108 C113 121.3(10) . . ?
C109 C108 P6 122.7(9) . . ?
C113 C108 P6 116.0(8) . . ?
C32 C33 N11 118.7(9) . . ?
C32 C33 P2 124.6(8) . . ?
N11 C33 P2 116.5(7) . . ?
C69 C68 C73 119.9(10) . . ?
C69 C68 P4 119.7(8) . . ?
C73 C68 P4 120.3(8) . . ?
C99 C98 C97 118.7(10) . . ?
C99 C98 H98 120.7 . . ?
C97 C98 H98 120.7 . . ?
C108 C109 C110 118.0(12) . . ?
C108 C109 H109 121 . . ?
C110 C109 H109 121 . . ?
C27 C28 C23 119.6(10) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
N10 C10 Re2 178.9(10) . . ?
C22 C17 C18 119.0(10) . . ?
C22 C17 P1 121.5(8) . . ?
C18 C17 P1 119.6(8) . . ?
C103 C104 C105 120.3(11) . . ?
C103 C104 H104 119.9 . . ?
C105 C104 H104 119.9 . . ?
C39 C34 C35 121.1(8) . . ?
C39 C34 P2 115.8(7) . . ?
C35 C34 P2 122.7(7) . . ?
C30 C29 N11 119.0(11) . . ?
C30 C29 H29 120.5 . . ?
N11 C29 H29 120.5 . . ?
C33 C32 C31 121.8(10) . . ?
C33 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
C50 N12 C46 117.6(11) . . ?
C92 C91 C96 120 . . ?
C92 C91 P5 120.7(5) . . ?
C96 C91 P5 119.1(5) . . ?
C93 C92 C91 120 . . ?
C93 C92 H92 120 . . ?
C91 C92 H92 120 . . ?
C92 C93 C94 120 . . ?
C92 C93 H93 120 . . ?
C94 C93 H93 120 . . ?
C95 C94 C93 120 . . ?
C95 C94 H94 120 . . ?
C93 C94 H94 120 . . ?
C94 C95 C96 120 . . ?
C94 C95 H95 120 . . ?
C96 C95 H95 120 . . ?
C95 C96 C91 120 . . ?
C95 C96 H96 120 . . ?
C91 C96 H96 120 . . ?
C75 C74 C79 118.8(11) . . ?
C75 C74 P4 124.8(10) . . ?
C79 C74 P4 116.3(8) . . ?
C26 C27 C28 120.3(10) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
N15 C97 C98 123.7(11) . . ?
N15 C97 H97 118.1 . . ?
C98 C97 H97 118.1 . . ?
C34 C39 C38 120.1(9) . . ?
C34 C39 H39 120 . . ?
C38 C39 H39 120 . . ?
C107 C102 C103 117.9(10) . . ?
C107 C102 P6 121.2(8) . . ?
C103 C102 P6 119.9(8) . . ?
C106 C105 C104 120.4(10) . . ?
C106 C105 H105 119.8 . . ?
C104 C105 H105 119.8 . . ?
C13 C14 C15 122.5(11) . . ?
C13 C14 H14 118.7 . . ?
C15 C14 H14 118.7 . . ?
C112 C113 C108 119.0(11) . . ?
C112 C113 H113 120.5 . . ?
C108 C113 H113 120.5 . . ?
C37 C38 C39 118.6(10) . . ?
C37 C38 H38 120.7 . . ?
C39 C38 H38 120.7 . . ?
C48 C49 C50 119.0(11) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
C25 C24 C23 119.7(10) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C71 C72 C73 120.9(11) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 H72 119.5 . . ?
C104 C103 C102 120.0(11) . . ?
C104 C103 H103 120 . . ?
C102 C103 H103 120 . . ?
C31 C30 C29 120.2(10) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C84 C83 C82 119.1(12) . . ?
C84 C83 H83 120.4 . . ?
C82 C83 H83 120.4 . . ?
N5 C12 C13 123.8(11) . . ?
N5 C12 H12 118.1 . . ?
C13 C12 H12 118.1 . . ?
C36 C37 C38 121.2(10) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C74 C79 C78 120.2(12) . . ?
C74 C79 H79 119.9 . . ?
C78 C79 H79 119.9 . . ?
C12 C13 C14 116.5(11) . . ?
C12 C13 H13 121.7 . . ?
C14 C13 H13 121.7 . . ?
C102 C107 C106 121.3(11) . . ?
C102 C107 H107 119.4 . . ?
C106 C107 H107 119.4 . . ?
N12 C50 C49 121.1(10) . . ?
N12 C50 P3 115.0(9) . . ?
C49 C50 P3 123.7(8) . . ?
C30 C31 C32 119.8(10) . . ?
C30 C31 H31 120.1 . . ?
C32 C31 H31 120.1 . . ?
C83 C84 N14 121.3(11) . . ?
C83 C84 P5 117.2(8) . . ?
N14 C84 P5 121.5(10) . . ?
C27 C26 C25 121.0(11) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C20 C19 C18 118.5(12) . . ?
C20 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?
C86 C85 C90 119.8(12) . . ?
C86 C85 P5 118.7(10) . . ?
C90 C85 P5 121.6(10) . . ?
C105 C106 C107 120.1(11) . . ?
C105 C106 H106 120 . . ?
C107 C106 H106 120 . . ?
C110 C111 C112 121.4(13) . . ?
C110 C111 H111 119.3 . . ?
C112 C111 H111 119.3 . . ?
C19 C18 C17 121.2(12) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C37 C36 C35 119.5(10) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C58 C57 C62 119.3(12) . . ?
C58 C57 P3 122.8(11) . . ?
C62 C57 P3 117.2(10) . . ?
C34 C35 C36 119.3(9) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C17 C22 C21 119.6(11) . . ?
C17 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C68 C69 C70 119.4(11) . . ?
C68 C69 H69 120.3 . . ?
C70 C69 H69 120.3 . . ?
C66 C67 N13 117.5(14) . . ?
C66 C67 P4 126.9(12) . . ?
N13 C67 P4 114.8(10) . . ?
C81 C82 C83 119.4(14) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C47 C48 C49 119.7(12) . . ?
C47 C48 H48 120.1 . . ?
C49 C48 H48 120.1 . . ?
C56 C51 C52 118.5(12) . . ?
C56 C51 P3 124.9(10) . . ?
C52 C51 P3 116.5(8) . . ?
C53 C52 C51 121.1(11) . . ?
C53 C52 H52 119.4 . . ?
C51 C52 H52 119.4 . . ?
C78 C77 C76 120.9(13) . . ?
C78 C77 H77 119.6 . . ?
C76 C77 H77 119.6 . . ?
C111 C110 C109 120.2(13) . . ?
C111 C110 H110 119.9 . . ?
C109 C110 H110 119.9 . . ?
C85 C86 C87 120.0(14) . . ?
C85 C86 H86 120 . . ?
C87 C86 H86 120 . . ?
C111 C112 C113 120.1(13) . . ?
C111 C112 H112 120 . . ?
C113 C112 H112 120 . . ?
C24 C25 C26 119.1(11) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C41 C40 C45 120 . . ?
C41 C40 P2 120.6(4) . . ?
C45 C40 P2 119.4(4) . . ?
C40 C41 C42 120 . . ?
C40 C41 H41 120 . . ?
C42 C41 H41 120 . . ?
C43 C42 C41 120 . . ?
C43 C42 H42 120 . . ?
C41 C42 H42 120 . . ?
C42 C43 C44 120 . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C45 C44 C43 120 . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C44 C45 C40 120 . . ?
C44 C45 H45 120 . . ?
C40 C45 H45 120 . . ?
C80 N14 C84 118.2(13) . . ?
C20 C21 C22 120.8(12) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C74 C75 C76 121.3(14) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 H75 119.3 . . ?
C47 C46 N12 123.2(12) . . ?
C47 C46 H46 118.4 . . ?
N12 C46 H46 118.4 . . ?
C57 C62 C61 122.4(16) . . ?
C57 C62 H62 118.8 . . ?
C61 C62 H62 118.8 . . ?
C77 C76 C75 120.6(13) . . ?
C77 C76 H76 119.7 . . ?
C75 C76 H76 119.7 . . ?
C54 C53 C52 120.8(13) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C77 C78 C79 118.1(15) . . ?
C77 C78 H78 120.9 . . ?
C79 C78 H78 120.9 . . ?
C57 C58 C59 121.8(16) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 H58 119.1 . . ?
C46 C47 C48 119.3(12) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
N14 C80 C81 120.5(13) . . ?
N14 C80 H80 119.8 . . ?
C81 C80 H80 119.8 . . ?
C88 C87 C86 119.8(17) . . ?
C88 C87 H87 120.1 . . ?
C86 C87 H87 120.1 . . ?
C60 C61 C62 115.8(18) . . ?
C60 C61 H61 122.1 . . ?
C62 C61 H61 122.1 . . ?
C82 C81 C80 121.4(14) . . ?
C82 C81 H81 119.3 . . ?
C80 C81 H81 119.3 . . ?
C85 C90 C89 120.3(15) . . ?
C85 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C56 C55 C54 121.2(14) . . ?
C56 C55 H55 119.4 . . ?
C54 C55 H55 119.4 . . ?
C90 C89 C88 119.3(16) . . ?
C90 C89 H89 120.3 . . ?
C88 C89 H89 120.3 . . ?
C21 C20 C19 120.8(12) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C53 C54 C55 118.1(13) . . ?
C53 C54 H54 121 . . ?
C55 C54 H54 121 . . ?
C55 C56 C51 120.1(14) . . ?
C55 C56 H56 119.9 . . ?
C51 C56 H56 119.9 . . ?
C87 C88 C89 120.7(16) . . ?
C87 C88 H88 119.7 . . ?
C89 C88 H88 119.7 . . ?
C69 C70 C71 121.6(13) . . ?
C69 C70 H70 119.2 . . ?
C71 C70 H70 119.2 . . ?
C67 N13 C63 122.1(17) . . ?
C72 C71 C70 118.3(12) . . ?
C72 C71 H71 120.8 . . ?
C70 C71 H71 120.8 . . ?
C61 C60 C59 123.9(17) . . ?
C61 C60 H60 118.1 . . ?
C59 C60 H60 118.1 . . ?
C67 C66 C65 122.3(16) . . ?
C67 C66 H66 118.8 . . ?
C65 C66 H66 118.8 . . ?
C64 C65 C66 116.5(17) . . ?
C64 C65 H65 121.7 . . ?
C66 C65 H65 121.7 . . ?
C65 C64 C63 126(2) . . ?
C65 C64 H64 117 . . ?
C63 C64 H64 117 . . ?
C58 C59 C60 116.8(17) . . ?
C58 C59 H59 121.6 . . ?
C60 C59 H59 121.6 . . ?
C64 C63 N13 115(2) . . ?
C64 C63 H63 122.4 . . ?
N13 C63 H63 122.4 . . ?
Re2 N6 Cu1 165.7(5) . 2_666 ?
Re1 N1 Cu3 171.0(4) . 2_666 ?
C97 N15 C101 117.1(9) . . ?
O3S C3S H3S1 109.5 . . ?
O3S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
O3S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3S O3S H3S 109.5 . . ?
O5S C5S H5S1 109.5 . . ?
O5S C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
O5S C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C9S O9S H9S 109.5 . . ?
O9S C9S H9S1 109.5 . . ?
O9S C9S H9S2 109.5 . . ?
H9S1 C9S H9S2 109.5 . . ?
O9S C9S H9S3 109.5 . . ?
H9S1 C9S H9S3 109.5 . . ?
H9S2 C9S H9S3 109.5 . . ?
O12S C12S H12A 109.5 . . ?
O12S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
O12S C12S H12C 109.4 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C12S O12S H12S 109.4 . . ?
O1S C1S H1S1 109.5 . . ?
O1S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
O1S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1S O1S H1S 109.5 . . ?
O6S C6S H6S1 109.5 . . ?
O6S C6S H6S2 109.5 . . ?
H6S1 C6S H6S2 109.5 . . ?
O6S C6S H6S3 109.5 . . ?
H6S1 C6S H6S3 109.5 . . ?
H6S2 C6S H6S3 109.5 . . ?
C6S O6S H6S 109.5(17) . . ?
O7S C7S H7S1 109.5 . . ?
O7S C7S H7S2 109.5 . . ?
H7S1 C7S H7S2 109.5 . . ?
O7S C7S H7S3 109.5 . . ?
H7S1 C7S H7S3 109.5 . . ?
H7S2 C7S H7S3 109.5 . . ?
C7S O7S H7S 109.5 . . ?
O11S C11S H11A 109.5 . . ?
O11S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
O11S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C11S O11S H11S 103.5(17) . . ?
C8S O8S H8S 108.4(15) . . ?
O8S C8S H8S1 109.5 . . ?
O8S C8S H8S2 109.5 . . ?
H8S1 C8S H8S2 109.5 . . ?
O8S C8S H8S3 109.5 . . ?
H8S1 C8S H8S3 109.5 . . ?
H8S2 C8S H8S3 109.5 . . ?
O2S C2S H2S1 109.5 . . ?
O2S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
O2S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2S O2S H2S 106.3(18) . . ?
O4S C4S H4S1 109.5 . . ?
O4S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
O4S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4S O4S H4S 101.1(15) . . ?
C1L N1L C5L 120 . . ?
C1L N1L Re2 110.3(13) . . ?
C5L N1L Re2 129.6(13) . . ?
C2L C1L N1L 120 . . ?
C2L C1L H1L 120 . . ?
N1L C1L H1L 120 . . ?
C1L C2L C3L 120 . . ?
C1L C2L H2L 120 . . ?
C3L C2L H2L 120 . . ?
C4L C3L C2L 120 . . ?
C4L C3L H3L 120 . . ?
C2L C3L H3L 120 . . ?
C3L C4L C5L 120 . . ?
C3L C4L C6L 139.9(18) . . ?
C5L C4L C6L 98.5(18) . . ?
C4L C5L N1L 120 . . ?
C4L C5L H5L 120 . . ?
N1L C5L H5L 120 . . ?
C4L C6L C7L 107(2) . . ?
C4L C6L H6L 126.6 . . ?
C7L C6L H6L 126.6 . . ?
C6L C7L C8L 122(4) . . ?
C6L C7L H7L 119 . . ?
C8L C7L H7L 119 . . ?
O1L C8L O2L 117(4) . . ?
O1L C8L C7L 122(4) . . ?
O2L C8L C7L 122(4) . . ?
C8L O1L H1L1 109.5 . . ?
C8L O2L H2L1 109.5 . . ?
C1LA N1LA C5LA 120 . . ?
C1LA N1LA Re2 123.3(9) . . ?
C5LA N1LA Re2 116.2(9) . . ?
N1LA C1LA C2LA 120 . . ?
N1LA C1LA H1LA 120 . . ?
C2LA C1LA H1LA 120 . . ?
C3LA C2LA C1LA 120 . . ?
C3LA C2LA H2LA 120 . . ?
C1LA C2LA H2LA 120 . . ?
C2LA C3LA C4LA 120 . . ?
C2LA C3LA H3LA 120 . . ?
C4LA C3LA H3LA 120 . . ?
C3LA C4LA C5LA 120 . . ?
C3LA C4LA C6LA 116.3(19) . . ?
C5LA C4LA C6LA 123.4(19) . . ?
C4LA C5LA N1LA 120 . . ?
C4LA C5LA H5LA 120 . . ?
N1LA C5LA H5LA 120 . . ?
C7LA C6LA C4LA 127(3) . . ?
C7LA C6LA H6LA 116.3 . . ?
C4LA C6LA H6LA 116.4 . . ?
C6LA C7LA C8LA 117(2) . . ?
C6LA C7LA H7LA 121.4 . . ?
C8LA C7LA H7LA 121.4 . . ?
O1LA C8LA O2LA 133(3) . . ?
O1LA C8LA C7LA 114(3) . . ?
O2LA C8LA C7LA 109(2) . . ?
C8LA O1LA H1L2 109.5 . . ?
C8LA O2LA H2L2 109.5 . . ?
C5LB O3L Re2 95(3) . . ?
C5LB O3L H3LB 99.1 . . ?
Re2 O3L H3LB 121.2 . . ?
O3L C5LB H5L1 109.5 . . ?
O3L C5LB H5L2 109.5 . . ?
H5L1 C5LB H5L2 109.5 . . ?
O3L C5LB H5L3 109.5 . . ?
H5L1 C5LB H5L3 109.5 . . ?
H5L2 C5LB H5L3 109.5 . . ?
O10S C10S H10A 109.5 . . ?
O10S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
O10S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C10S O10S H10S 109.5 . . ?
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 N1 1.658(8) . ?
Re1 C3 2.094(10) . ?
Re1 C4 2.097(10) . ?
Re1 C2 2.111(9) . ?
Re1 N5 2.417(9) . ?
Re1 P1 2.425(3) . ?
Re2 N6 1.657(8) . ?
Re2 C9 2.088(10) . ?
Re2 C7 2.102(10) . ?
Re2 C10 2.102(11) . ?
Re2 C8 2.106(9) . ?
Re2 N1LA 2.437(8) . ?
Re2 O3L 2.439(10) . ?
Re2 N1L 2.444(9) . ?
Cu1 N6 1.991(8) 2_666 ?
Cu1 N7 1.995(8) . ?
Cu1 N2 2.016(8) . ?
Cu1 P2 2.241(3) . ?
Cu2 N8 2.001(7) . ?
Cu2 N3 2.056(9) . ?
Cu2 P4 2.264(3) . ?
Cu2 P3 2.267(3) . ?
Cu3 N9 1.981(8) . ?
Cu3 N1 2.002(8) 2_666 ?
Cu3 P5 2.253(3) . ?
Cu3 P6 2.265(3) . ?
P2 C40 1.802(6) . ?
P2 C33 1.817(10) . ?
P2 C34 1.842(9) . ?
P6 C102 1.820(10) . ?
P6 C101 1.828(10) . ?
P6 C108 1.847(11) . ?
P1 C23 1.812(10) . ?
P1 C17 1.821(10) . ?
P1 C16 1.831(10) . ?
P4 C67 1.789(13) . ?
P4 C74 1.818(11) . ?
P4 C68 1.823(11) . ?
P5 C85 1.831(12) . ?
P5 C84 1.834(12) . ?
P5 C91 1.838(7) . ?
P3 C51 1.820(12) . ?
P3 C57 1.829(11) . ?
P3 C50 1.843(11) . ?
N2 C2 1.137(11) . ?
N7 C7 1.168(12) . ?
N8 C8 1.134(11) . ?
N3 C3 1.146(12) . ?
N9 C9 1.156(12) . ?
N5 C12 1.334(13) . ?
N5 C16 1.348(13) . ?
N11 C33 1.391(13) . ?
N11 C29 1.418(13) . ?
C100 C101 1.371(13) . ?
C100 C99 1.395(13) . ?
C100 H100 0.95 . ?
C99 C98 1.360(14) . ?
C99 H99 0.95 . ?
C23 C24 1.391(13) . ?
C23 C28 1.395(13) . ?
C101 N15 1.366(12) . ?
C4 N4 1.165(12) . ?
C73 C72 1.371(14) . ?
C73 C68 1.380(13) . ?
C73 H73 0.95 . ?
C15 C16 1.378(13) . ?
C15 C14 1.388(15) . ?
C15 H15 0.95 . ?
C108 C109 1.383(14) . ?
C108 C113 1.401(14) . ?
C33 C32 1.357(12) . ?
C68 C69 1.343(14) . ?
C98 C97 1.393(15) . ?
C98 H98 0.95 . ?
C109 C110 1.420(16) . ?
C109 H109 0.95 . ?
C28 C27 1.378(14) . ?
C28 H28 0.95 . ?
C10 N10 1.132(13) . ?
C17 C22 1.372(14) . ?
C17 C18 1.401(14) . ?
C104 C103 1.383(14) . ?
C104 C105 1.385(16) . ?
C104 H104 0.95 . ?
C34 C39 1.356(13) . ?
C34 C35 1.368(12) . ?
C29 C30 1.380(15) . ?
C29 H29 0.95 . ?
C32 C31 1.395(13) . ?
C32 H32 0.95 . ?
N12 C50 1.359(14) . ?
N12 C46 1.376(15) . ?
C91 C92 1.39 . ?
C91 C96 1.39 . ?
C92 C93 1.39 . ?
C92 H92 0.95 . ?
C93 C94 1.39 . ?
C93 H93 0.95 . ?
C94 C95 1.39 . ?
C94 H94 0.95 . ?
C95 C96 1.39 . ?
C95 H95 0.95 . ?
C96 H96 0.95 . ?
C74 C75 1.334(15) . ?
C74 C79 1.398(16) . ?
C27 C26 1.369(15) . ?
C27 H27 0.95 . ?
C97 N15 1.342(13) . ?
C97 H97 0.95 . ?
C39 C38 1.391(13) . ?
C39 H39 0.95 . ?
C102 C107 1.378(14) . ?
C102 C103 1.392(14) . ?
C105 C106 1.327(16) . ?
C105 H105 0.95 . ?
C14 C13 1.385(16) . ?
C14 H14 0.95 . ?
C113 C112 1.391(15) . ?
C113 H113 0.95 . ?
C38 C37 1.369(15) . ?
C38 H38 0.95 . ?
C49 C48 1.389(14) . ?
C49 C50 1.395(15) . ?
C49 H49 0.95 . ?
C24 C25 1.390(15) . ?
C24 H24 0.95 . ?
C72 C71 1.338(16) . ?
C72 H72 0.95 . ?
C103 H103 0.95 . ?
C30 C31 1.375(16) . ?
C30 H30 0.95 . ?
C83 C84 1.386(16) . ?
C83 C82 1.422(15) . ?
C83 H83 0.95 . ?
C12 C13 1.365(15) . ?
C12 H12 0.95 . ?
C37 C36 1.368(15) . ?
C37 H37 0.95 . ?
C79 C78 1.427(15) . ?
C79 H79 0.95 . ?
C13 H13 0.95 . ?
C107 C106 1.398(15) . ?
C107 H107 0.95 . ?
C31 H31 0.95 . ?
C84 N14 1.408(14) . ?
C26 C25 1.394(16) . ?
C26 H26 0.95 . ?
C19 C20 1.378(18) . ?
C19 C18 1.378(15) . ?
C19 H19 0.95 . ?
C85 C86 1.359(16) . ?
C85 C90 1.373(16) . ?
C106 H106 0.95 . ?
C111 C110 1.368(18) . ?
C111 C112 1.369(18) . ?
C111 H111 0.95 . ?
C18 H18 0.95 . ?
C36 C35 1.382(14) . ?
C36 H36 0.95 . ?
C57 C58 1.350(16) . ?
C57 C62 1.365(17) . ?
C35 H35 0.95 . ?
C22 C21 1.385(15) . ?
C22 H22 0.95 . ?
C69 C70 1.360(17) . ?
C69 H69 0.95 . ?
C67 C66 1.337(16) . ?
C67 N13 1.388(19) . ?
C82 C81 1.361(19) . ?
C82 H82 0.95 . ?
C48 C47 1.367(17) . ?
C48 H48 0.95 . ?
C51 C56 1.382(15) . ?
C51 C52 1.388(15) . ?
C52 C53 1.366(16) . ?
C52 H52 0.95 . ?
C77 C78 1.354(18) . ?
C77 C76 1.36(2) . ?
C77 H77 0.95 . ?
C110 H110 0.95 . ?
C86 C87 1.390(17) . ?
C86 H86 0.95 . ?
C112 H112 0.95 . ?
C25 H25 0.95 . ?
C40 C41 1.39 . ?
C40 C45 1.39 . ?
C41 C42 1.39 . ?
C41 H41 0.95 . ?
C42 C43 1.39 . ?
C42 H42 0.95 . ?
C43 C44 1.39 . ?
C43 H43 0.95 . ?
C44 C45 1.39 . ?
C44 H44 0.95 . ?
C45 H45 0.95 . ?
N14 C80 1.392(18) . ?
C21 C20 1.365(18) . ?
C21 H21 0.95 . ?
C75 C76 1.383(17) . ?
C75 H75 0.95 . ?
C46 C47 1.347(18) . ?
C46 H46 0.95 . ?
C62 C61 1.399(18) . ?
C62 H62 0.95 . ?
C76 H76 0.95 . ?
C53 C54 1.366(17) . ?
C53 H53 0.95 . ?
C78 H78 0.95 . ?
C58 C59 1.37(2) . ?
C58 H58 0.95 . ?
C47 H47 0.95 . ?
C80 C81 1.39(2) . ?
C80 H80 0.95 . ?
C87 C88 1.35(2) . ?
C87 H87 0.95 . ?
C61 C60 1.35(2) . ?
C61 H61 0.95 . ?
C81 H81 0.95 . ?
C90 C89 1.373(18) . ?
C90 H90 0.95 . ?
C55 C56 1.363(18) . ?
C55 C54 1.406(19) . ?
C55 H55 0.95 . ?
C89 C88 1.37(2) . ?
C89 H89 0.95 . ?
C20 H20 0.95 . ?
C54 H54 0.95 . ?
C56 H56 0.95 . ?
C88 H88 0.95 . ?
C70 C71 1.380(17) . ?
C70 H70 0.95 . ?
N13 C63 1.42(2) . ?
C71 H71 0.95 . ?
C60 C59 1.40(3) . ?
C60 H60 0.95 . ?
C66 C65 1.42(2) . ?
C66 H66 0.95 . ?
C65 C64 1.33(2) . ?
C65 H65 0.95 . ?
C64 C63 1.35(2) . ?
C64 H64 0.95 . ?
C59 H59 0.95 . ?
C63 H63 0.95 . ?
C3S O3S 1.46(2) . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
O3S H3S 0.84 . ?
C5S O5S 1.31(4) . ?
C5S H5S1 0.98 . ?
C5S H5S2 0.98 . ?
C5S H5S3 0.98 . ?
O9S C9S 1.39(2) . ?
O9S H9S 0.84 . ?
C9S H9S1 0.98 . ?
C9S H9S2 0.98 . ?
C9S H9S3 0.98 . ?
C12S O12S 1.39(2) . ?
C12S H12A 0.98 . ?
C12S H12B 0.98 . ?
C12S H12C 0.98 . ?
O12S H12S 0.84 . ?
C1S O1S 1.458(5) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
O1S H1S 0.84 . ?
C6S O6S 1.358(18) . ?
C6S H6S1 0.98 . ?
C6S H6S2 0.98 . ?
C6S H6S3 0.98 . ?
O6S H6S 0.840(10) . ?
C7S O7S 1.43(2) . ?
C7S H7S1 0.98 . ?
C7S H7S2 0.98 . ?
C7S H7S3 0.98 . ?
O7S H7S 0.84 . ?
C11S O11S 1.42(2) . ?
C11S H11A 0.98 . ?
C11S H11B 0.98 . ?
C11S H11C 0.98 . ?
O11S H11S 0.860(6) . ?
O8S C8S 1.392(10) . ?
O8S H8S 0.840(12) . ?
C8S H8S1 0.98 . ?
C8S H8S2 0.98 . ?
C8S H8S3 0.98 . ?
C2S O2S 1.40(2) . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
O2S H2S 0.840(5) . ?
C4S O4S 1.472(17) . ?
C4S H4S1 0.98 . ?
C4S H4S2 0.98 . ?
C4S H4S3 0.98 . ?
O4S H4S 0.842(10) . ?
N1L C1L 1.39 . ?
N1L C5L 1.39 . ?
C1L C2L 1.39 . ?
C1L H1L 0.95 . ?
C2L C3L 1.39 . ?
C2L H2L 0.95 . ?
C3L C4L 1.39 . ?
C3L H3L 0.95 . ?
C4L C5L 1.39 . ?
C4L C6L 1.398(5) . ?
C5L H5L 0.95 . ?
C6L C7L 1.399(5) . ?
C6L H6L 0.95 . ?
C7L C8L 1.430(5) . ?
C7L H7L 0.95 . ?
C8L O1L 1.348(5) . ?
C8L O2L 1.350(5) . ?
O1L H1L1 0.84 . ?
O2L H2L1 0.84 . ?
N1LA C1LA 1.39 . ?
N1LA C5LA 1.39 . ?
C1LA C2LA 1.39 . ?
C1LA H1LA 0.95 . ?
C2LA C3LA 1.39 . ?
C2LA H2LA 0.95 . ?
C3LA C4LA 1.39 . ?
C3LA H3LA 0.95 . ?
C4LA C5LA 1.39 . ?
C4LA C6LA 1.403(5) . ?
C5LA H5LA 0.95 . ?
C6LA C7LA 1.400(5) . ?
C6LA H6LA 0.95 . ?
C7LA C8LA 1.511(19) . ?
C7LA H7LA 0.95 . ?
C8LA O1LA 1.348(5) . ?
C8LA O2LA 1.350(5) . ?
O1LA H1L2 0.84 . ?
O2LA H2L2 0.84 . ?
O3L C5LB 1.505(18) . ?
O3L H3LB 0.843(10) . ?
C5LB H5L1 0.98 . ?
C5LB H5L2 0.98 . ?
C5LB H5L3 0.98 . ?
C10S O10S 1.39(2) . ?
C10S H10A 0.98 . ?
C10S H10B 0.98 . ?
C10S H10C 0.98 . ?
O10S H10S 0.84 . ?
