#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:18:32 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300480 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/45/7134511.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_7134511
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         'C220 H176 Cu6 N30 O2 P12 Re4, 14(C H4 O)'
_chemical_formula_sum            'C234 H232 Cu6 N30 O16 P12 Re4'
_chemical_formula_weight         5218.29
_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             2025-04-29T11:22:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-04-30 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                111.005(3)
_cell_angle_beta                 99.500(3)
_cell_angle_gamma                110.975(3)
_cell_formula_units_Z            1
_cell_length_a                   17.7996(17)
_cell_length_b                   19.2840(18)
_cell_length_c                   21.9051(19)
_cell_measurement_reflns_used    111362
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      1.986
_cell_measurement_wavelength     0.71073
_cell_volume                     6171.8(10)
_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  0.0758
_diffrn_reflns_av_unetI/netI     0.0589
_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       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111362
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.986
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2628
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1607
_refine_ls_number_reflns         22601
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+15.3611P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1198
_reflns_Friedel_coverage         0
_reflns_number_gt                18122
_reflns_number_total             22601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5cc00403a2.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
'Adding full bibliography for 7134511--7134518.cif.'
_cod_database_code               7134511
_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 0.77174(2) 0.66220(2) 0.79752(2) 0.02562(7) Uani 1 1 d . . . . .
Re2 Re 0.53739(2) 0.34361(2) 0.50130(2) 0.01984(6) Uani 1 1 d . . . . .
Cu1 Cu 0.68863(4) 0.54629(4) 0.52751(3) 0.02193(14) Uani 1 1 d . . . . .
Cu2 Cu 0.63069(5) 0.84461(5) 0.76272(4) 0.03643(19) Uani 1 1 d . . . . .
Cu3 Cu 0.62979(4) 0.45413(4) 0.76906(3) 0.02829(16) Uani 1 1 d . . . . .
P1 P 0.89679(10) 0.63825(10) 0.80573(8) 0.0316(3) Uani 1 1 d . . . . .
P2 P 0.79580(8) 0.55985(9) 0.48447(7) 0.0235(3) Uani 1 1 d . . . . .
P5 P 0.68787(11) 0.39905(11) 0.82607(9) 0.0366(4) Uani 1 1 d . . . . .
P6 P 0.51933(10) 0.47371(10) 0.79710(8) 0.0297(3) Uani 1 1 d . . . . .
O1 O 0.4290(3) 0.2253(3) 0.4967(2) 0.0418(11) Uani 1 1 d . . . . .
H1 H 0.425014 0.172478 0.468837 0.05 Uiso 1 1 calc R U . . .
N7 N 0.6076(3) 0.5904(3) 0.5024(2) 0.0253(10) Uani 1 1 d . . . . .
N2 N 0.7284(3) 0.6042(3) 0.6326(2) 0.0267(10) Uani 1 1 d . . . . .
N9 N 0.5941(3) 0.3965(3) 0.6661(2) 0.0309(11) Uani 1 1 d . . . . .
C7 C 0.5573(3) 0.6146(3) 0.4992(3) 0.0216(11) Uani 1 1 d . . . . .
N8 N 0.5534(3) 0.7679(3) 0.6656(2) 0.0287(11) Uani 1 1 d . . . . .
C2 C 0.7465(3) 0.6266(3) 0.6911(3) 0.0238(12) Uani 1 1 d . . . . .
C8 C 0.5198(3) 0.7267(3) 0.6071(3) 0.0240(12) Uani 1 1 d . . . . .
C9 C 0.5715(3) 0.3784(3) 0.6077(3) 0.0256(12) Uani 1 1 d . . . . .
N1 N 0.7049(3) 0.5705(3) 0.7901(2) 0.0297(11) Uani 1 1 d . . . . .
C45 C 0.7431(3) 0.3903(4) 0.4292(3) 0.0304(13) Uani 1 1 d . . . . .
H45 H 0.731163 0.396638 0.471102 0.037 Uiso 1 1 calc R U . . .
N3 N 0.6682(4) 0.7697(4) 0.7906(3) 0.0422(14) Uani 1 1 d . . . . .
C112 C 0.4757(4) 0.5730(4) 0.6664(3) 0.0340(14) Uani 1 1 d . . . . .
H112 H 0.494316 0.581013 0.630173 0.041 Uiso 1 1 calc R U . . .
N5 N 0.9013(3) 0.7726(3) 0.8086(3) 0.0354(12) Uani 1 1 d . . . . .
C10 C 0.6058(4) 0.2729(4) 0.4968(3) 0.0274(12) Uani 1 1 d . . . . .
C4 C 0.8136(4) 0.7356(4) 0.9058(3) 0.0382(15) Uani 1 1 d . . . . .
C113 C 0.5044(4) 0.5322(4) 0.6983(3) 0.0299(13) Uani 1 1 d . . . . .
H113 H 0.543115 0.511901 0.68405 0.036 Uiso 1 1 calc R U . . .
C33 C 0.9048(3) 0.6084(3) 0.5460(3) 0.0254(12) Uani 1 1 d . . . . .
C109 C 0.4209(3) 0.5485(4) 0.7718(3) 0.0277(12) Uani 1 1 d D . . . .
H109 H 0.401618 0.540347 0.807715 0.033 Uiso 1 1 calc R U . . .
C108 C 0.4761(4) 0.5214(4) 0.7510(3) 0.0315(13) Uani 1 1 d . . . . .
C40 C 0.7820(3) 0.4604(4) 0.4202(3) 0.0272(12) Uani 1 1 d . . . . .
C17 C 0.9025(4) 0.5654(4) 0.7296(3) 0.0318(13) Uani 1 1 d . . . . .
C111 C 0.4202(4) 0.6014(4) 0.6884(3) 0.0383(15) Uani 1 1 d . . . . .
H111 H 0.399938 0.630355 0.66836 0.046 Uiso 1 1 calc R U . . .
C21 C 0.8295(4) 0.4433(4) 0.6197(3) 0.0419(16) Uani 1 1 d . . . . .
H21 H 0.777739 0.397952 0.585331 0.05 Uiso 1 1 calc R U . . .
C32 C 0.9241(4) 0.6728(4) 0.6092(3) 0.0332(14) Uani 1 1 d . . . . .
H32 H 0.880109 0.684752 0.62206 0.04 Uiso 1 1 calc R U . . .
C3 C 0.7013(4) 0.7288(4) 0.7929(3) 0.0318(13) Uani 1 1 d . . . . .
C22 C 0.8268(4) 0.4989(4) 0.6782(3) 0.0358(14) Uani 1 1 d . . . . .
H22 H 0.773348 0.49223 0.684077 0.043 Uiso 1 1 calc R U . . .
N11 N 0.9656(3) 0.5860(4) 0.5271(3) 0.0485(15) Uani 1 1 d . . . . .
C34 C 0.8137(4) 0.6247(4) 0.4393(3) 0.0306(13) Uani 1 1 d . . . . .
C16 C 0.9593(4) 0.7438(4) 0.8188(3) 0.0367(14) Uani 1 1 d . . . . .
C44 C 0.7209(4) 0.3113(4) 0.3790(3) 0.0367(15) Uani 1 1 d . . . . .
H44 H 0.694619 0.263748 0.386094 0.044 Uiso 1 1 calc R U . . .
C91 C 0.7497(4) 0.4679(4) 0.9176(3) 0.0395(15) Uani 1 1 d . . . . .
C18 C 0.9800(4) 0.5735(4) 0.7199(4) 0.0435(16) Uani 1 1 d . . . . .
H18 H 1.032073 0.617885 0.754648 0.052 Uiso 1 1 calc R U . . .
C39 C 0.7435(4) 0.6285(4) 0.4045(3) 0.0341(14) Uani 1 1 d . . . . .
H39 H 0.688337 0.598293 0.405054 0.041 Uiso 1 1 calc R U . . .
C106 C 0.6299(5) 0.6927(5) 0.9752(4) 0.0542(19) Uani 1 1 d . . . . .
H106 H 0.653836 0.750493 0.987489 0.065 Uiso 1 1 calc R U . . .
C41 C 0.8015(3) 0.4517(4) 0.3605(3) 0.0288(13) Uani 1 1 d . . . . .
H41 H 0.829987 0.499515 0.354288 0.035 Uiso 1 1 calc R U . . .
C43 C 0.7382(4) 0.3032(4) 0.3178(3) 0.0446(18) Uani 1 1 d . . . . .
H43 H 0.721553 0.249452 0.281749 0.053 Uiso 1 1 calc R U . . .
C110 C 0.3941(4) 0.5869(5) 0.7410(4) 0.0481(18) Uani 1 1 d . . . . .
H110 H 0.354584 0.605818 0.755498 0.058 Uiso 1 1 calc R U . . .
C52 C 0.4734(4) 0.9087(4) 0.7126(3) 0.0441(16) Uani 1 1 d . . . . .
H52 H 0.514837 0.899468 0.693099 0.053 Uiso 1 1 calc R U . . .
C23 C 0.9524(4) 0.6295(5) 0.8778(4) 0.0433(16) Uani 1 1 d . . . . .
C103 C 0.5590(4) 0.5266(5) 0.9397(3) 0.0453(17) Uani 1 1 d . . . . .
H103 H 0.535073 0.469065 0.928385 0.054 Uiso 1 1 calc R U . . .
C102 C 0.5559(4) 0.5504(4) 0.8868(3) 0.0336(14) Uani 1 1 d D . . . .
C101 C 0.4264(4) 0.3827(4) 0.7844(3) 0.0386(15) Uani 1 1 d . . . . .
C92 C 0.7727(4) 0.4375(5) 0.9617(3) 0.0439(16) Uani 1 1 d . . . . .
H92 H 0.756989 0.379783 0.944978 0.053 Uiso 1 1 calc R U . . .
C31 C 1.0076(4) 0.7204(4) 0.6542(3) 0.0417(16) Uani 1 1 d . . . . .
H31 H 1.021592 0.766267 0.697308 0.05 Uiso 1 1 calc R U . . .
C96 C 0.7720(4) 0.5520(5) 0.9429(3) 0.0452(17) Uani 1 1 d . . . . .
H96 H 0.755345 0.572686 0.912387 0.054 Uiso 1 1 calc R U . . .
C107 C 0.5922(4) 0.6343(4) 0.9052(3) 0.0429(16) Uani 1 1 d . . . . .
H107 H 0.591589 0.6525 0.870181 0.051 Uiso 1 1 calc R U . . .
C29 C 1.0483(4) 0.6330(4) 0.5737(3) 0.0456(17) Uani 1 1 d . . . . .
H29 H 1.091462 0.618173 0.562494 0.055 Uiso 1 1 calc R U . . .
C35 C 0.8919(4) 0.6676(5) 0.4381(4) 0.0494(19) Uani 1 1 d . . . . .
H35 H 0.939673 0.664215 0.461125 0.059 Uiso 1 1 calc R U . . .
C15 C 1.0459(4) 0.7924(4) 0.8390(3) 0.0474(17) Uani 1 1 d . . . . .
H15 H 1.085308 0.771351 0.847272 0.057 Uiso 1 1 calc R U . . .
C90 C 0.7490(5) 0.3367(5) 0.7216(4) 0.055(2) Uani 1 1 d . . . . .
H90 H 0.705711 0.340939 0.693521 0.066 Uiso 1 1 calc R U . . .
C51 C 0.4777(4) 0.9144(4) 0.7774(3) 0.0400(15) Uani 1 1 d . . . . .
C20 C 0.9064(4) 0.4520(5) 0.6095(4) 0.0464(17) Uani 1 1 d . . . . .
H20 H 0.907409 0.413548 0.568212 0.056 Uiso 1 1 calc R U . . .
C84 C 0.6083(5) 0.3086(4) 0.8267(4) 0.0433(16) Uani 1 1 d . . . . .
C30 C 1.0698(4) 0.7006(4) 0.6359(3) 0.0437(16) Uani 1 1 d . . . . .
H30 H 1.127533 0.733386 0.665874 0.052 Uiso 1 1 calc R U . . .
C38 C 0.7538(5) 0.6763(4) 0.3690(4) 0.0489(18) Uani 1 1 d . . . . .
H38 H 0.706022 0.679316 0.345557 0.059 Uiso 1 1 calc R U . . .
N15 N 0.3624(5) 0.3891(5) 0.8134(4) 0.082(2) Uani 1 1 d D . . . .
C12 C 0.9296(4) 0.8500(4) 0.8156(4) 0.0464(17) Uani 1 1 d . . . . .
H12 H 0.889322 0.870161 0.807487 0.056 Uiso 1 1 calc R U . . .
C24 C 0.9560(5) 0.5564(5) 0.8688(4) 0.060(2) Uani 1 1 d . . . . .
H24 H 0.93088 0.510369 0.823875 0.072 Uiso 1 1 calc R U . . .
C49 C 0.6179(5) 1.0880(4) 0.8740(4) 0.0481(18) Uani 1 1 d . . . . .
H49 H 0.566455 1.072262 0.839907 0.058 Uiso 1 1 calc R U . . .
C42 C 0.7796(4) 0.3733(4) 0.3095(3) 0.0423(16) Uani 1 1 d . . . . .
H42 H 0.793087 0.367508 0.2683 0.051 Uiso 1 1 calc R U . . .
C83 C 0.5688(5) 0.3167(5) 0.8761(4) 0.0537(19) Uani 1 1 d . . . . .
H83 H 0.5871 0.370418 0.912904 0.064 Uiso 1 1 calc R U . . .
C14 C 1.0737(5) 0.8730(5) 0.8469(4) 0.057(2) Uani 1 1 d . . . . .
H14 H 1.133004 0.908561 0.861176 0.068 Uiso 1 1 calc R U . . .
C50 C 0.6361(5) 1.0275(5) 0.8823(3) 0.052(2) Uani 1 1 d . . . . .
C11 C 0.3687(5) 0.2266(5) 0.5325(5) 0.070(2) Uani 1 1 d . . . . .
H11A H 0.399317 0.264722 0.582017 0.084 Uiso 1 1 calc R U . . .
H11B H 0.334925 0.170386 0.526626 0.084 Uiso 1 1 calc R U . . .
H11C H 0.33069 0.245504 0.513363 0.084 Uiso 1 1 calc R U . . .
C105 C 0.6327(5) 0.6680(6) 1.0256(4) 0.058(2) Uani 1 1 d . . . . .
H105 H 0.660022 0.708288 1.073 0.07 Uiso 1 1 calc R U . . .
C85 C 0.7586(5) 0.3592(5) 0.7903(4) 0.0514(18) Uani 1 1 d . . . . .
C19 C 0.9817(4) 0.5172(5) 0.6601(4) 0.0483(17) Uani 1 1 d . . . . .
H19 H 1.034786 0.523343 0.653686 0.058 Uiso 1 1 calc R U . . .
C28 C 0.9876(4) 0.6963(6) 0.9443(3) 0.056(2) Uani 1 1 d . . . . .
H28 H 0.983413 0.746108 0.951095 0.067 Uiso 1 1 calc R U . . .
C13 C 1.0144(5) 0.9015(5) 0.8339(4) 0.057(2) Uani 1 1 d . . . . .
H13 H 1.032577 0.955997 0.837692 0.068 Uiso 1 1 calc R U . . .
C94 C 0.8415(5) 0.5749(6) 1.0557(4) 0.061(2) Uani 1 1 d . . . . .
H94 H 0.873375 0.610794 1.103599 0.073 Uiso 1 1 calc R U . . .
C89 C 0.8023(6) 0.3079(6) 0.6928(5) 0.078(3) Uani 1 1 d . U . . .
H89 H 0.793794 0.29037 0.644676 0.093 Uiso 1 1 calc R U . . .
C100 C 0.4190(5) 0.3056(4) 0.7422(4) 0.0509(18) Uani 1 1 d . . . . .
H100 H 0.462692 0.302347 0.723337 0.061 Uiso 1 1 calc R U . . .
N14 N 0.5785(6) 0.2293(5) 0.7714(4) 0.089(3) Uani 1 1 d . . . . .
C104 C 0.5966(5) 0.5856(5) 1.0085(4) 0.056(2) Uani 1 1 d . . . . .
H104 H 0.597111 0.568408 1.04411 0.067 Uiso 1 1 calc R U . . .
C53 C 0.4079(5) 0.9165(5) 0.6756(4) 0.062(2) Uani 1 1 d . U . . .
H53 H 0.405066 0.914412 0.631221 0.074 Uiso 1 1 calc R U . . .
N12 N 0.7103(5) 1.0488(5) 0.9328(4) 0.093(3) Uani 1 1 d . . . . .
C95 C 0.8189(5) 0.6067(5) 1.0129(4) 0.0532(19) Uani 1 1 d . . . . .
H95 H 0.834732 0.664507 1.030534 0.064 Uiso 1 1 calc R U . . .
C27 C 1.0285(5) 0.6904(7) 1.0001(4) 0.070(2) Uani 1 1 d . U . . .
H27 H 1.053714 0.736362 1.045189 0.084 Uiso 1 1 calc R U . . .
C56 C 0.4172(5) 0.9250(5) 0.8050(4) 0.058(2) Uani 1 1 d . . . . .
H56 H 0.420504 0.928343 0.849805 0.069 Uiso 1 1 calc R U . . .
C25 C 0.9963(6) 0.5494(6) 0.9252(5) 0.076(3) Uani 1 1 d . U . . .
H25 H 0.99878 0.498985 0.919101 0.091 Uiso 1 1 calc R U . . .
C48 C 0.6741(5) 1.1714(5) 0.9150(4) 0.058(2) Uani 1 1 d . . . . .
H48 H 0.661808 1.212891 0.908777 0.069 Uiso 1 1 calc R U . . .
C82 C 0.5037(5) 0.2491(6) 0.8735(5) 0.067(2) Uani 1 1 d . . . . .
H82 H 0.479003 0.256067 0.909204 0.08 Uiso 1 1 calc R U . . .
C47 C 0.7480(5) 1.1937(5) 0.9648(5) 0.079(3) Uani 1 1 d . . . . .
H47 H 0.786916 1.250868 0.993604 0.095 Uiso 1 1 calc R U . . .
C98 C 0.2863(6) 0.2391(7) 0.7563(5) 0.083(3) Uani 1 1 d . . . . .
H98 H 0.238684 0.189292 0.747027 0.1 Uiso 1 1 calc R U . . .
C99 C 0.3486(6) 0.2335(6) 0.7272(5) 0.071(3) Uani 1 1 d . . . . .
H99 H 0.342978 0.180657 0.697357 0.085 Uiso 1 1 calc R U . . .
C26 C 1.0323(5) 0.6169(7) 0.9897(5) 0.077(3) Uani 1 1 d . U . . .
H26 H 1.060577 0.612978 1.028143 0.093 Uiso 1 1 calc R U . . .
C97 C 0.2911(5) 0.3128(7) 0.7973(4) 0.072(3) Uani 1 1 d . . . . .
H97 H 0.246625 0.314199 0.815701 0.087 Uiso 1 1 calc R U . . .
C81 C 0.4743(6) 0.1715(6) 0.8192(6) 0.075(3) Uani 1 1 d . . . . .
H81 H 0.428114 0.125005 0.816617 0.09 Uiso 1 1 calc R U . . .
C37 C 0.8342(5) 0.7195(5) 0.3682(4) 0.067(2) Uani 1 1 d . . . . .
H37 H 0.841688 0.751324 0.343116 0.081 Uiso 1 1 calc R U . . .
C93 C 0.8182(5) 0.4914(6) 1.0294(4) 0.062(2) Uani 1 1 d . . . . .
H93 H 0.83461 0.470526 1.059778 0.074 Uiso 1 1 calc R U . . .
C36 C 0.9034(5) 0.7164(6) 0.4035(5) 0.073(3) Uani 1 1 d . . . . .
H36 H 0.959015 0.747658 0.404284 0.088 Uiso 1 1 calc R U . . .
C54 C 0.3475(5) 0.9274(5) 0.7046(5) 0.075(3) Uani 1 1 d . U . . .
H54 H 0.302398 0.932537 0.679617 0.091 Uiso 1 1 calc R U . . .
C80 C 0.5111(7) 0.1612(6) 0.7696(6) 0.086(3) Uani 1 1 d . . . . .
H80 H 0.491181 0.107123 0.732741 0.103 Uiso 1 1 calc R U . . .
C46 C 0.7650(6) 1.1329(6) 0.9727(5) 0.101(4) Uani 1 1 d . . . . .
H46 H 0.816603 1.149219 1.006951 0.121 Uiso 1 1 calc R U . . .
C88 C 0.8664(7) 0.3045(7) 0.7330(6) 0.104(4) Uani 1 1 d . U . . .
H88 H 0.904159 0.28637 0.714043 0.125 Uiso 1 1 calc R U . . .
C86 C 0.8215(6) 0.3540(6) 0.8307(5) 0.080(3) Uani 1 1 d . U . . .
H86 H 0.827959 0.368292 0.878156 0.096 Uiso 1 1 calc R U . . .
C55 C 0.3510(6) 0.9311(6) 0.7682(6) 0.080(3) Uani 1 1 d . U . . .
H55 H 0.308237 0.937718 0.787105 0.096 Uiso 1 1 calc R U . . .
C87 C 0.8753(7) 0.3280(7) 0.8020(6) 0.108(4) Uani 1 1 d . U . . .
H87 H 0.920147 0.326199 0.830665 0.13 Uiso 1 1 calc R U . . .
N6 N 0.6122(3) 0.4304(3) 0.5071(2) 0.0232(10) Uani 1 1 d . . . . .
O8S O 0.8710(18) 0.0986(15) 0.6132(14) 0.145(8) Uani 0.4 1 d D U P . .
C8S C 0.9524(19) 0.1382(17) 0.6394(15) 0.100(9) Uani 0.4 1 d D U P . .
H8S1 H 0.971749 0.193883 0.641941 0.15 Uiso 0.4 1 calc R U P . .
H8S2 H 0.977301 0.107821 0.61007 0.15 Uiso 0.4 1 calc R U P . .
H8S3 H 0.970743 0.143248 0.686123 0.15 Uiso 0.4 1 calc R U P . .
P3 P 0.57117(12) 0.91487(11) 0.82761(9) 0.0424(4) Uani 1 1 d . . . . .
O9S O 1.0485(16) 0.2499(15) 0.7708(13) 0.115(7) Uani 0.35 1 d D U P A 1
H9S H 1.048823 0.296196 0.779823 0.172 Uiso 0.35 1 calc R U P A 1
C9S C 0.998(2) 0.211(2) 0.8013(19) 0.125(13) Uani 0.35 1 d D U P A 1
H9S1 H 1.033625 0.204817 0.836191 0.187 Uiso 0.35 1 calc R U P A 1
H9S2 H 0.953745 0.156379 0.765883 0.187 Uiso 0.35 1 calc R U P A 1
H9S3 H 0.971745 0.245211 0.823781 0.187 Uiso 0.35 1 calc R U P A 1
N4 N 0.8320(4) 0.7761(4) 0.9641(3) 0.0526(16) Uani 1 1 d . . . B 1
N10 N 0.6445(3) 0.2363(3) 0.4966(3) 0.0422(13) Uani 1 1 d . . . C 1
C1S C 0.3789(7) 0.5892(7) 0.9414(5) 0.090(3) Uani 1 1 d . . . D 1
H1S1 H 0.440585 0.610864 0.950488 0.134 Uiso 1 1 calc R U . D 1
H1S2 H 0.35842 0.541451 0.951483 0.134 Uiso 1 1 calc R U . D 1
H1S3 H 0.366894 0.632878 0.97109 0.134 Uiso 1 1 calc R U . D 1
C3S C 0.2678(9) 0.7807(9) 0.8693(8) 0.156(6) Uani 1 1 d . U . E 1
H3S1 H 0.263755 0.819455 0.851278 0.234 Uiso 1 1 calc R U . E 1
H3S2 H 0.301594 0.754954 0.848295 0.234 Uiso 1 1 calc R U . E 1
H3S3 H 0.295619 0.811106 0.919845 0.234 Uiso 1 1 calc R U . E 1
C5S2 C 0.8301(13) 0.8782(13) 1.0913(10) 0.065(6) Uani 0.4 1 d D U P F 1
H5S1 H 0.891214 0.893322 1.102514 0.097 Uiso 0.4 1 calc R U P F 1
H5S2 H 0.796924 0.817376 1.068079 0.097 Uiso 0.4 1 calc R U P F 1
H5S3 H 0.818177 0.901282 1.134236 0.097 Uiso 0.4 1 calc R U P F 1
O5S2 O 0.8078(7) 0.9101(7) 1.0479(6) 0.115(3) Uani 0.4 1 d D . P F 1
P4A P 0.7485(2) 0.9324(2) 0.76189(16) 0.0330(7) Uani 0.7 1 d . . P G 1
C68A C 0.7960(5) 0.8922(5) 0.7003(4) 0.039(3) Uani 0.7 1 d G . P G 1
C69A C 0.8694(4) 0.9471(3) 0.6968(4) 0.046(2) Uani 0.7 1 d G U P G 1
H69A H 0.895623 1.004682 0.728489 0.056 Uiso 0.7 1 calc R U P G 1
C70A C 0.9044(4) 0.9177(4) 0.6470(4) 0.073(4) Uani 0.7 1 d G U P G 1
H70A H 0.954531 0.955225 0.644679 0.088 Uiso 0.7 1 calc R U P G 1
C71A C 0.8660(6) 0.8334(5) 0.6007(4) 0.051(3) Uani 0.7 1 d G U P G 1
H71A H 0.889914 0.813345 0.566658 0.062 Uiso 0.7 1 calc R U P G 1
C72A C 0.7926(7) 0.7785(4) 0.6041(5) 0.043(3) Uani 0.7 1 d G . P G 1
H72A H 0.766389 0.720919 0.572447 0.052 Uiso 0.7 1 calc R U P G 1
C73A C 0.7576(6) 0.8079(4) 0.6539(5) 0.037(2) Uani 0.7 1 d G . P G 1
H73A H 0.70748 0.770375 0.656257 0.044 Uiso 0.7 1 calc R U P G 1
N13A N 0.6877(6) 0.9763(4) 0.6678(4) 0.090(3) Uani 0.7 1 d G U P G 1
C63A C 0.6649(7) 1.0266(6) 0.6445(4) 0.107(5) Uani 0.7 1 d G U P G 1
H63A H 0.634688 1.005534 0.596765 0.128 Uiso 0.7 1 calc R U P G 1
C64A C 0.6862(7) 1.1076(6) 0.6912(5) 0.096(5) Uani 0.7 1 d G U P G 1
H64A H 0.670633 1.141956 0.675254 0.115 Uiso 0.7 1 calc R U P G 1
C65A C 0.7304(6) 1.1384(4) 0.7611(5) 0.083(4) Uani 0.7 1 d G U P G 1
H65A H 0.74498 1.193766 0.792935 0.1 Uiso 0.7 1 calc R U P G 1
C66A C 0.7532(5) 1.0881(4) 0.7844(3) 0.060(3) Uani 0.7 1 d G U P G 1
H66A H 0.783385 1.109157 0.832128 0.072 Uiso 0.7 1 calc R U P G 1
C67A C 0.7318(5) 1.0071(4) 0.7377(4) 0.046(2) Uani 0.7 1 d G U P G 1
C74A C 0.8368(4) 0.9935(4) 0.8437(3) 0.048(3) Uani 0.7 1 d G U P G 1
C75A C 0.9099(5) 1.0633(5) 0.8570(4) 0.059(3) Uani 0.7 1 d G U P G 1
H75A H 0.914379 1.083243 0.823231 0.071 Uiso 0.7 1 calc R U P G 1
C76A C 0.9765(4) 1.1041(4) 0.9197(4) 0.076(4) Uani 0.7 1 d G U P G 1
H76A H 1.026513 1.151831 0.928816 0.091 Uiso 0.7 1 calc R U P G 1
C77A C 0.9700(4) 1.0750(5) 0.9692(3) 0.073(4) Uani 0.7 1 d G U P G 1
H77A H 1.015558 1.102816 1.012039 0.088 Uiso 0.7 1 calc R U P G 1
C78A C 0.8969(5) 1.0051(5) 0.9559(3) 0.065(3) Uani 0.7 1 d G U P G 1
H78A H 0.892469 0.985213 0.98968 0.078 Uiso 0.7 1 calc R U P G 1
C79A C 0.8303(4) 0.9644(4) 0.8932(3) 0.048(3) Uani 0.7 1 d G U P G 1
H79A H 0.780334 0.916621 0.884095 0.058 Uiso 0.7 1 calc R U P G 1
C57A C 0.5458(6) 0.8848(5) 0.8933(4) 0.044(3) Uani 0.7 1 d G U P H 1
C58A C 0.5501(6) 0.9379(4) 0.9580(4) 0.071(3) Uani 0.7 1 d G U P H 1
H58A H 0.571771 0.995945 0.971936 0.085 Uiso 0.7 1 calc R U P H 1
C59A C 0.5227(6) 0.9060(5) 1.0024(3) 0.085(4) Uani 0.7 1 d G U P H 1
H59A H 0.525633 0.942305 1.046687 0.102 Uiso 0.7 1 calc R U P H 1
C60A C 0.4910(6) 0.8211(5) 0.9821(4) 0.069(3) Uani 0.7 1 d G U P H 1
H60A H 0.472298 0.799318 1.012468 0.083 Uiso 0.7 1 calc R U P H 1
C61A C 0.4868(6) 0.7680(4) 0.9174(5) 0.056(3) Uani 0.7 1 d G U P H 1
H61A H 0.465105 0.709969 0.903498 0.067 Uiso 0.7 1 calc R U P H 1
C62A C 0.5142(6) 0.7999(5) 0.8730(4) 0.048(3) Uani 0.7 1 d G . P H 1
H62A H 0.511244 0.763608 0.828746 0.057 Uiso 0.7 1 calc R U P H 1
C2S C 0.1280(8) 0.4848(9) 0.7841(7) 0.103(5) Uani 0.8 1 d D . P I 2
H2S1 H 0.144218 0.446538 0.795918 0.155 Uiso 0.8 1 calc R U P I 2
H2S2 H 0.126318 0.474202 0.736527 0.155 Uiso 0.8 1 calc R U P I 2
H2S3 H 0.071441 0.476079 0.787545 0.155 Uiso 0.8 1 calc R U P I 2
O2S O 0.1911(6) 0.5714(7) 0.8325(5) 0.091(3) Uani 0.8 1 d D . P I 2
H2S H 0.240376 0.574652 0.84051 0.137 Uiso 0.8 1 calc R U P I 2
C4S C 0.8277(7) 0.2077(8) 0.4958(6) 0.111(4) Uani 1 1 d . U . J 2
H4S1 H 0.817322 0.229261 0.462678 0.166 Uiso 1 1 calc R U . J 2
H4S2 H 0.854599 0.171478 0.479515 0.166 Uiso 1 1 calc R U . J 2
H4S3 H 0.865574 0.254253 0.541377 0.166 Uiso 1 1 calc R U . J 2
O4S O 0.7465(5) 0.1599(5) 0.5014(5) 0.107(2) Uani 1 1 d . U . J 2
H4S H 0.732093 0.108763 0.479996 0.16 Uiso 1 1 calc R U . J 2
C5S1 C 0.7391(13) 0.9173(14) 1.0085(12) 0.078(7) Uani 0.4 1 d D U P K 2
H5S4 H 0.714352 0.944921 1.040115 0.117 Uiso 0.4 1 calc R U P K 2
H5S5 H 0.694787 0.861681 0.974028 0.117 Uiso 0.4 1 calc R U P K 2
H5S6 H 0.761869 0.950339 0.984785 0.117 Uiso 0.4 1 calc R U P K 2
O5S1 O 0.8078(7) 0.9101(7) 1.0479(6) 0.115(3) Uani 0.4 1 d D U P K 2
O6S O 0.4571(8) 0.1121(8) 0.5285(9) 0.067(4) Uani 0.4 1 d D . P L 2
H6S H 0.453471 0.15362 0.526732 0.101 Uiso 0.4 1 calc R U P L 2
C6S C 0.5289(15) 0.1378(18) 0.5794(14) 0.115(10) Uani 0.4 1 d D U P L 2
H6S1 H 0.57791 0.153149 0.563492 0.172 Uiso 0.4 1 calc R U P L 2
H6S2 H 0.524515 0.092815 0.591791 0.172 Uiso 0.4 1 calc R U P L 2
H6S3 H 0.536657 0.186383 0.620217 0.172 Uiso 0.4 1 calc R U P L 2
O11S O 0.7455(16) 0.9642(14) 1.1306(12) 0.079(7) Uani 0.25 1 d D U P M 2
H11S H 0.790084 1.009698 1.153192 0.118 Uiso 0.25 1 calc R U P M 2
C11S C 0.735(3) 0.920(2) 1.1687(18) 0.086(11) Uani 0.25 1 d D U P M 2
H11D H 0.767303 0.95827 1.217985 0.129 Uiso 0.25 1 calc R U P M 2
H11E H 0.757136 0.878922 1.152854 0.129 Uiso 0.25 1 calc R U P M 2
H11F H 0.674685 0.89106 1.162184 0.129 Uiso 0.25 1 calc R U P M 2
P4B P 0.7424(6) 0.9401(5) 0.7323(5) 0.0438(19) Uani 0.3 1 d . . P G 2
C69B C 0.8520(16) 0.8250(12) 0.5714(9) 0.052(8) Uani 0.3 1 d G U P G 2
H69B H 0.873564 0.80187 0.536607 0.063 Uiso 0.3 1 calc R U P G 2
C70B C 0.8763(12) 0.9100(12) 0.6017(10) 0.080(9) Uani 0.3 1 d G U P G 2
H70B H 0.914467 0.944962 0.587596 0.096 Uiso 0.3 1 calc R U P G 2
C71B C 0.8448(12) 0.9438(9) 0.6526(10) 0.053(6) Uani 0.3 1 d G U P G 2
H71B H 0.861383 1.001896 0.673332 0.064 Uiso 0.3 1 calc R U P G 2
C68B C 0.7889(13) 0.8926(13) 0.6733(10) 0.036(7) Uani 0.3 1 d G U P G 2
C72B C 0.7646(17) 0.8076(12) 0.6430(13) 0.043(3) Uani 0.3 1 d G . P G 2
H72B H 0.72649 0.772646 0.657091 0.052 Uiso 0.3 1 calc R U P G 2
C73B C 0.7962(19) 0.7738(9) 0.5921(13) 0.037(2) Uani 0.3 1 d G . P G 2
H73B H 0.779573 0.715711 0.571354 0.044 Uiso 0.3 1 calc R U P G 2
N13B N 0.6403(13) 0.9373(10) 0.6271(10) 0.075(8) Uani 0.3 1 d G . P G 2
C63B C 0.5940(13) 0.9669(14) 0.5951(9) 0.090(10) Uani 0.3 1 d G U P G 2
H63B H 0.557122 0.933018 0.548144 0.108 Uiso 0.3 1 calc R U P G 2
C64B C 0.6015(17) 1.0461(15) 0.6317(14) 0.116(14) Uani 0.3 1 d G U P G 2
H64B H 0.569862 1.066325 0.609741 0.139 Uiso 0.3 1 calc R U P G 2
C65B C 0.6554(17) 1.0957(12) 0.7003(13) 0.14(2) Uani 0.3 1 d G U P G 2
H65B H 0.660576 1.149797 0.725311 0.166 Uiso 0.3 1 calc R U P G 2
C66B C 0.7017(14) 1.0661(13) 0.7324(9) 0.062(7) Uani 0.3 1 d G U P G 2
H66B H 0.73855 1.099958 0.779283 0.075 Uiso 0.3 1 calc R U P G 2
C67B C 0.6942(14) 0.9869(13) 0.6958(10) 0.090(3) Uani 0.3 1 d G . P G 2
C74B C 0.8393(12) 1.0286(12) 0.8002(11) 0.079(8) Uani 0.3 1 d G U P G 2
C75B C 0.8886(14) 1.0995(14) 0.7951(10) 0.073(8) Uani 0.3 1 d G U P G 2
H75B H 0.869908 1.106563 0.755557 0.088 Uiso 0.3 1 calc R U P G 2
C76B C 0.9651(14) 1.1601(12) 0.8480(13) 0.109(13) Uani 0.3 1 d G U P G 2
H76B H 0.998711 1.208603 0.844609 0.131 Uiso 0.3 1 calc R U P G 2
C77B C 0.9924(13) 1.1498(15) 0.9060(11) 0.101(12) Uani 0.3 1 d G U P G 2
H77B H 1.044656 1.191258 0.942131 0.121 Uiso 0.3 1 calc R U P G 2
C78B C 0.9431(17) 1.0789(17) 0.9110(11) 0.093(9) Uani 0.3 1 d G U P G 2
H78B H 0.961798 1.071874 0.950603 0.112 Uiso 0.3 1 calc R U P G 2
C79B C 0.8666(16) 1.0183(14) 0.8581(13) 0.079(8) Uani 0.3 1 d G U P G 2
H79B H 0.832994 0.969833 0.861553 0.094 Uiso 0.3 1 calc R U P G 2
C57B C 0.5116(10) 0.8629(11) 0.8779(7) 0.025(5) Uani 0.3 1 d G U P H 2
C58B C 0.4940(10) 0.9095(8) 0.9335(8) 0.036(5) Uani 0.3 1 d G U P H 2
H58B H 0.506643 0.965632 0.944435 0.044 Uiso 0.3 1 calc R U P H 2
C59B C 0.4577(11) 0.8738(10) 0.9730(8) 0.053(6) Uani 0.3 1 d G U P H 2
H59B H 0.445644 0.905656 1.011003 0.064 Uiso 0.3 1 calc R U P H 2
C60B C 0.4391(12) 0.7916(10) 0.9570(10) 0.049(6) Uani 0.3 1 d G U P H 2
H60B H 0.414382 0.767297 0.984007 0.059 Uiso 0.3 1 calc R U P H 2
C61B C 0.4568(14) 0.7451(8) 0.9014(12) 0.075(11) Uani 0.3 1 d G U P H 2
H61B H 0.444119 0.688912 0.890443 0.089 Uiso 0.3 1 calc R U P H 2
C62B C 0.4930(14) 0.7807(11) 0.8619(9) 0.071(13) Uani 0.3 1 d G U P H 2
H62B H 0.505118 0.748887 0.823872 0.085 Uiso 0.3 1 calc R U P H 2
C12S C 0.8598(19) 0.8610(18) 1.1582(17) 0.059(8) Uani 0.25 1 d D U P N 3
H12A H 0.904417 0.889491 1.142583 0.088 Uiso 0.25 1 calc R U P N 3
H12B H 0.822512 0.804142 1.121409 0.088 Uiso 0.25 1 calc R U P N 3
H12C H 0.886316 0.858948 1.199993 0.088 Uiso 0.25 1 calc R U P N 3
O12S O 0.8121(18) 0.9039(18) 1.1730(14) 0.096(9) Uani 0.25 1 d D U P N 3
C7S C 0.720(2) -0.022(3) 0.4124(18) 0.136(12) Uani 0.35 1 d D U P O 1
H7S1 H 0.685813 -0.061087 0.363742 0.191 Uiso 0.35 1 calc R U P O 1
H7S2 H 0.757021 -0.04265 0.430438 0.191 Uiso 0.35 1 calc R U P O 1
H7S3 H 0.756194 0.032562 0.415603 0.191 Uiso 0.35 1 calc R U P O 1
O7S O 0.6700(11) -0.0136(10) 0.4491(10) 0.076(5) Uani 0.35 1 d D U P O 1
O10S O 0.8199(13) 0.0011(12) 0.2955(11) 0.124(7) Uani 0.4 1 d D U P P 2
H10S H 0.806923 -0.011069 0.326785 0.187 Uiso 0.4 1 calc R U P P 2
C10S C 0.8841(15) 0.0797(14) 0.3250(14) 0.096(8) Uani 0.4 1 d D U P P 2
H10A H 0.860793 0.117535 0.321135 0.144 Uiso 0.4 1 calc R U P P 2
H10B H 0.926062 0.081324 0.300992 0.144 Uiso 0.4 1 calc R U P P 2
H10C H 0.911733 0.097023 0.374059 0.144 Uiso 0.4 1 calc R U P P 2
H7S H 0.692(3) 0.021(14) 0.492(4) 0.144 Uiso 0.35 1 d D U P Q 1
H5S8 H 0.836(13) 0.909(16) 1.020(9) 0.115 Uiso 0.4 1 d D U P R 1
H5S7 H 0.849(5) 0.927(15) 1.033(9) 0.144 Uiso 0.4 1 d D U P S 2
H12S H 0.839(8) 0.954(6) 1.180(16) 0.144 Uiso 0.25 1 d D U P T 3
H8S H 0.845(3) 0.106(9) 0.582(7) 0.144 Uiso 0.4 1 d D U P . .
O1S O 0.3357(4) 0.5631(5) 0.8694(4) 0.093(2) Uani 1 1 d D . . D 1
O3S O 0.1847(4) 0.7179(5) 0.8527(4) 0.092(2) Uani 1 1 d . . . E 1
H3S H 0.188201 0.677264 0.856439 0.138 Uiso 1 1 calc R U . E 1
H1S H 0.3133(14) 0.5057(12) 0.8527(17) 0.138 Uiso 1 1 d D U . U 1
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 C2 97.2(2) . . ?
N1 Re1 C3 107.4(2) . . ?
C2 Re1 C3 85.1(2) . . ?
N1 Re1 C4 100.2(2) . . ?
C2 Re1 C4 161.8(2) . . ?
C3 Re1 C4 84.8(2) . . ?
N1 Re1 N5 159.98(19) . . ?
C2 Re1 N5 83.32(19) . . ?
C3 Re1 N5 92.6(2) . . ?
C4 Re1 N5 82.1(2) . . ?
N1 Re1 P1 96.62(16) . . ?
C2 Re1 P1 91.17(14) . . ?
C3 Re1 P1 155.97(18) . . ?
C4 Re1 P1 91.85(16) . . ?
N5 Re1 P1 63.37(12) . . ?
N6 Re2 C9 96.7(2) . . ?
N6 Re2 C8 100.5(2) . 2_666 ?
C9 Re2 C8 162.4(2) . 2_666 ?
N6 Re2 C7 94.3(2) . 2_666 ?
C9 Re2 C7 93.88(19) . 2_666 ?
C8 Re2 C7 88.12(19) 2_666 2_666 ?
N6 Re2 C10 100.4(2) . . ?
C9 Re2 C10 86.1(2) . . ?
C8 Re2 C10 87.6(2) 2_666 . ?
C7 Re2 C10 165.3(2) 2_666 . ?
N6 Re2 O1 177.05(18) . . ?
C9 Re2 O1 81.78(19) . . ?
C8 Re2 O1 81.13(18) 2_666 . ?
C7 Re2 O1 83.31(17) 2_666 . ?
C10 Re2 O1 82.12(18) . . ?
N6 Cu1 N7 103.94(18) . . ?
N6 Cu1 N2 101.26(18) . . ?
N7 Cu1 N2 101.95(18) . . ?
N6 Cu1 P2 115.13(13) . . ?
N7 Cu1 P2 118.75(14) . . ?
N2 Cu1 P2 113.55(13) . . ?
N8 Cu2 N3 102.2(2) . . ?
N8 Cu2 P4A 108.80(17) . . ?
N3 Cu2 P4A 102.68(19) . . ?
N8 Cu2 P3 112.64(14) . . ?
N3 Cu2 P3 119.82(16) . . ?
P4A Cu2 P3 109.85(10) . . ?
N8 Cu2 P4B 95.5(2) . . ?
N3 Cu2 P4B 113.2(3) . . ?
P3 Cu2 P4B 110.5(2) . . ?
N1 Cu3 N9 101.70(19) . . ?
N1 Cu3 P5 115.58(14) . . ?
N9 Cu3 P5 116.08(15) . . ?
N1 Cu3 P6 98.17(14) . . ?
N9 Cu3 P6 107.69(15) . . ?
P5 Cu3 P6 115.37(6) . . ?
C17 P1 C23 105.1(3) . . ?
C17 P1 C16 109.1(3) . . ?
C23 P1 C16 106.0(3) . . ?
C17 P1 Re1 119.31(19) . . ?
C23 P1 Re1 125.1(2) . . ?
C16 P1 Re1 89.1(2) . . ?
C40 P2 C34 103.3(3) . . ?
C40 P2 C33 104.7(2) . . ?
C34 P2 C33 99.4(3) . . ?
C40 P2 Cu1 112.77(18) . . ?
C34 P2 Cu1 116.99(19) . . ?
C33 P2 Cu1 117.76(18) . . ?
C84 P5 C91 103.5(3) . . ?
C84 P5 C85 102.6(3) . . ?
C91 P5 C85 104.8(3) . . ?
C84 P5 Cu3 112.8(2) . . ?
C91 P5 Cu3 115.4(2) . . ?
C85 P5 Cu3 116.1(2) . . ?
C102 P6 C101 107.3(3) . . ?
C102 P6 C108 101.9(3) . . ?
C101 P6 C108 104.8(3) . . ?
C102 P6 Cu3 110.20(19) . . ?
C101 P6 Cu3 117.5(2) . . ?
C108 P6 Cu3 113.7(2) . . ?
C11 O1 Re2 125.3(4) . . ?
C11 O1 H1 117.4 . . ?
Re2 O1 H1 117.4 . . ?
C7 N7 Cu1 166.5(4) . . ?
C2 N2 Cu1 171.1(5) . . ?
C9 N9 Cu3 164.9(5) . . ?
N7 C7 Re2 176.0(5) . 2_666 ?
C8 N8 Cu2 169.7(5) . . ?
N2 C2 Re1 176.3(5) . . ?
N8 C8 Re2 176.8(5) . 2_666 ?
N9 C9 Re2 176.0(5) . . ?
Re1 N1 Cu3 171.5(3) . . ?
C44 C45 C40 121.7(6) . . ?
C44 C45 H45 119.1 . . ?
C40 C45 H45 119.1 . . ?
C3 N3 Cu2 160.2(5) . . ?
C111 C112 C113 118.5(6) . . ?
C111 C112 H112 120.7 . . ?
C113 C112 H112 120.7 . . ?
C12 N5 C16 118.3(6) . . ?
C12 N5 Re1 139.1(5) . . ?
C16 N5 Re1 101.9(4) . . ?
N10 C10 Re2 177.8(5) . . ?
N4 C4 Re1 175.9(5) . . ?
C108 C113 C112 119.4(5) . . ?
C108 C113 H113 120.3 . . ?
C112 C113 H113 120.3 . . ?
C32 C33 N11 121.7(5) . . ?
C32 C33 P2 116.7(4) . . ?
N11 C33 P2 121.3(4) . . ?
C110 C109 C108 118.1(6) . . ?
C110 C109 H109 120.9 . . ?
C108 C109 H109 120.9 . . ?
C109 C108 C113 121.7(5) . . ?
C109 C108 P6 118.7(4) . . ?
C113 C108 P6 119.5(4) . . ?
C41 C40 C45 119.3(5) . . ?
C41 C40 P2 122.4(5) . . ?
C45 C40 P2 118.0(4) . . ?
C18 C17 C22 118.8(6) . . ?
C18 C17 P1 122.1(5) . . ?
C22 C17 P1 119.1(4) . . ?
C112 C111 C110 118.3(6) . . ?
C112 C111 H111 120.8 . . ?
C110 C111 H111 120.8 . . ?
C22 C21 C20 121.1(6) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C33 C32 C31 120.2(5) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
N3 C3 Re1 174.9(6) . . ?
C21 C22 C17 120.1(6) . . ?
C21 C22 H22 119.9 . . ?
C17 C22 H22 119.9 . . ?
C33 N11 C29 117.1(5) . . ?
C35 C34 C39 119.6(6) . . ?
C35 C34 P2 122.3(5) . . ?
C39 C34 P2 118.2(4) . . ?
N5 C16 C15 122.7(6) . . ?
N5 C16 P1 105.1(4) . . ?
C15 C16 P1 132.1(5) . . ?
C45 C44 C43 118.3(6) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C92 C91 C96 120.1(6) . . ?
C92 C91 P5 121.2(6) . . ?
C96 C91 P5 118.7(5) . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C38 C39 C34 120.3(6) . . ?
C38 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C105 C106 C107 120.8(8) . . ?
C105 C106 H106 119.6 . . ?
C107 C106 H106 119.6 . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C42 C43 C44 120.1(6) . . ?
C42 C43 H43 120 . . ?
C44 C43 H43 120 . . ?
C109 C110 C111 123.8(6) . . ?
C109 C110 H110 118.1 . . ?
C111 C110 H110 118.1 . . ?
C51 C52 C53 119.6(7) . . ?
C51 C52 H52 120.2 . . ?
C53 C52 H52 120.2 . . ?
C24 C23 C28 119.4(7) . . ?
C24 C23 P1 121.1(6) . . ?
C28 C23 P1 119.3(6) . . ?
C104 C103 C102 120.8(7) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C107 C102 C103 118.0(6) . . ?
C107 C102 P6 120.9(5) . . ?
C103 C102 P6 120.5(5) . . ?
C100 C101 N15 120.8(7) . . ?
C100 C101 P6 116.7(5) . . ?
N15 C101 P6 122.5(6) . . ?
C93 C92 C91 118.7(7) . . ?
C93 C92 H92 120.6 . . ?
C91 C92 H92 120.6 . . ?
C30 C31 C32 119.2(6) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C91 C96 C95 120.3(6) . . ?
C91 C96 H96 119.8 . . ?
C95 C96 H96 119.8 . . ?
C102 C107 C106 120.0(7) . . ?
C102 C107 H107 120 . . ?
C106 C107 H107 120 . . ?
C30 C29 N11 121.9(6) . . ?
C30 C29 H29 119 . . ?
N11 C29 H29 119 . . ?
C34 C35 C36 120.9(6) . . ?
C34 C35 H35 119.6 . . ?
C36 C35 H35 119.6 . . ?
C16 C15 C14 117.7(7) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C85 C90 C89 120.3(8) . . ?
C85 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C56 C51 C52 120.7(7) . . ?
C56 C51 P3 121.3(6) . . ?
C52 C51 P3 117.8(5) . . ?
C19 C20 C21 119.3(6) . . ?
C19 C20 H20 120.4 . . ?
C21 C20 H20 120.4 . . ?
C83 C84 N14 118.3(7) . . ?
C83 C84 P5 121.5(6) . . ?
N14 C84 P5 119.8(6) . . ?
C31 C30 C29 119.7(6) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C37 C38 C39 119.3(6) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 H38 120.3 . . ?
C101 N15 C97 116.9(8) . . ?
N5 C12 C13 122.4(7) . . ?
N5 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C23 C24 C25 120.7(8) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C50 C49 C48 120.4(7) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C41 C42 C43 120.6(6) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C82 C83 C84 121.8(8) . . ?
C82 C83 H83 119.1 . . ?
C84 C83 H83 119.1 . . ?
C13 C14 C15 119.7(7) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C49 C50 N12 121.1(7) . . ?
C49 C50 P3 125.0(5) . . ?
N12 C50 P3 113.9(6) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C106 C105 C104 120.0(7) . . ?
C106 C105 H105 120 . . ?
C104 C105 H105 120 . . ?
C86 C85 C90 119.7(7) . . ?
C86 C85 P5 121.8(6) . . ?
C90 C85 P5 118.5(5) . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C27 C28 C23 120.4(8) . . ?
C27 C28 H28 119.8 . . ?
C23 C28 H28 119.8 . . ?
C12 C13 C14 119.1(7) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C93 C94 C95 119.9(7) . . ?
C93 C94 H94 120 . . ?
C95 C94 H94 120 . . ?
C88 C89 C90 120.3(9) . . ?
C88 C89 H89 119.8 . . ?
C90 C89 H89 119.8 . . ?
C99 C100 C101 120.6(8) . . ?
C99 C100 H100 119.7 . . ?
C101 C100 H100 119.7 . . ?
C84 N14 C80 118.9(9) . . ?
C105 C104 C103 120.4(7) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
C54 C53 C52 118.7(8) . . ?
C54 C53 H53 120.7 . . ?
C52 C53 H53 120.7 . . ?
C46 N12 C50 116.7(8) . . ?
C94 C95 C96 118.4(8) . . ?
C94 C95 H95 120.8 . . ?
C96 C95 H95 120.8 . . ?
C26 C27 C28 119.1(9) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C51 C56 C55 120.2(8) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C26 C25 C24 118.5(9) . . ?
C26 C25 H25 120.8 . . ?
C24 C25 H25 120.8 . . ?
C47 C48 C49 119.5(8) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C81 C82 C83 119.9(9) . . ?
C81 C82 H82 120.1 . . ?
C83 C82 H82 120.1 . . ?
C46 C47 C48 119.4(8) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C97 C98 C99 122.1(9) . . ?
C97 C98 H98 119 . . ?
C99 C98 H98 119 . . ?
C100 C99 C98 119.1(9) . . ?
C100 C99 H99 120.5 . . ?
C98 C99 H99 120.5 . . ?
C25 C26 C27 121.9(8) . . ?
C25 C26 H26 119.1 . . ?
C27 C26 H26 119.1 . . ?
C98 C97 N15 120.6(9) . . ?
C98 C97 H97 119.7 . . ?
N15 C97 H97 119.7 . . ?
C80 C81 C82 120.0(9) . . ?
C80 C81 H81 120 . . ?
C82 C81 H81 120 . . ?
C36 C37 C38 120.1(7) . . ?
C36 C37 H37 120 . . ?
C38 C37 H37 120 . . ?
C92 C93 C94 122.5(7) . . ?
C92 C93 H93 118.8 . . ?
C94 C93 H93 118.8 . . ?
C37 C36 C35 119.9(7) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C55 C54 C53 121.4(8) . . ?
C55 C54 H54 119.3 . . ?
C53 C54 H54 119.3 . . ?
C81 C80 N14 121.2(9) . . ?
C81 C80 H80 119.4 . . ?
N14 C80 H80 119.4 . . ?
C47 C46 N12 122.9(8) . . ?
C47 C46 H46 118.6 . . ?
N12 C46 H46 118.6 . . ?
C89 C88 C87 118.3(9) . . ?
C89 C88 H88 120.9 . . ?
C87 C88 H88 120.9 . . ?
C85 C86 C87 119.2(9) . . ?
C85 C86 H86 120.4 . . ?
C87 C86 H86 120.4 . . ?
C54 C55 C56 119.4(9) . . ?
C54 C55 H55 120.3 . . ?
C56 C55 H55 120.3 . . ?
C86 C87 C88 122.1(10) . . ?
C86 C87 H87 119 . . ?
C88 C87 H87 119 . . ?
Re2 N6 Cu1 166.9(3) . . ?
C8S O8S H8S 120(4) . . ?
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 . . ?
C57A P3 C51 109.2(4) . . ?
C57A P3 C50 99.1(4) . . ?
C51 P3 C50 99.7(3) . . ?
C51 P3 C57B 95.2(6) . . ?
C50 P3 C57B 110.9(5) . . ?
C57A P3 Cu2 114.5(3) . . ?
C51 P3 Cu2 114.6(2) . . ?
C50 P3 Cu2 117.8(2) . . ?
C57B P3 Cu2 115.4(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 . . ?
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 . . ?
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 . . ?
O5S2 C5S2 H5S1 109.5 . . ?
O5S2 C5S2 H5S2 109.5 . . ?
H5S1 C5S2 H5S2 109.5 . . ?
O5S2 C5S2 H5S3 109.5 . . ?
H5S1 C5S2 H5S3 109.5 . . ?
H5S2 C5S2 H5S3 109.5 . . ?
C5S2 O5S2 H5S8 110(3) . . ?
C68A P4A C67A 100.9(4) . . ?
C68A P4A C74A 103.4(4) . . ?
C67A P4A C74A 105.6(4) . . ?
C68A P4A Cu2 117.9(3) . . ?
C67A P4A Cu2 111.5(3) . . ?
C74A P4A Cu2 115.8(3) . . ?
C69A C68A C73A 120 . . ?
C69A C68A P4A 119.2(5) . . ?
C73A C68A P4A 120.7(5) . . ?
C68A C69A C70A 120 . . ?
C68A C69A H69A 120 . . ?
C70A C69A H69A 120 . . ?
C71A C70A C69A 120 . . ?
C71A C70A H70A 120 . . ?
C69A C70A H70A 120 . . ?
C70A C71A C72A 120 . . ?
C70A C71A H71A 120 . . ?
C72A C71A H71A 120 . . ?
C73A C72A C71A 120 . . ?
C73A C72A H72A 120 . . ?
C71A C72A H72A 120 . . ?
C72A C73A C68A 120 . . ?
C72A C73A H73A 120 . . ?
C68A C73A H73A 120 . . ?
C63A N13A C67A 120 . . ?
C64A C63A N13A 120 . . ?
C64A C63A H63A 120 . . ?
N13A C63A H63A 120 . . ?
C63A C64A C65A 120 . . ?
C63A C64A H64A 120 . . ?
C65A C64A H64A 120 . . ?
C64A C65A C66A 120 . . ?
C64A C65A H65A 120 . . ?
C66A C65A H65A 120 . . ?
C65A C66A C67A 120 . . ?
C65A C66A H66A 120 . . ?
C67A C66A H66A 120 . . ?
C66A C67A N13A 120 . . ?
C66A C67A P4A 124.5(5) . . ?
N13A C67A P4A 115.2(5) . . ?
C75A C74A C79A 120 . . ?
C75A C74A P4A 123.6(4) . . ?
C79A C74A P4A 116.3(4) . . ?
C74A C75A C76A 120 . . ?
C74A C75A H75A 120 . . ?
C76A C75A H75A 120 . . ?
C77A C76A C75A 120 . . ?
C77A C76A H76A 120 . . ?
C75A C76A H76A 120 . . ?
C76A C77A C78A 120 . . ?
C76A C77A H77A 120 . . ?
C78A C77A H77A 120 . . ?
C77A C78A C79A 120 . . ?
C77A C78A H78A 120 . . ?
C79A C78A H78A 120 . . ?
C78A C79A C74A 120 . . ?
C78A C79A H79A 120 . . ?
C74A C79A H79A 120 . . ?
C58A C57A C62A 120 . . ?
C58A C57A P3 125.4(5) . . ?
C62A C57A P3 114.4(5) . . ?
C57A C58A C59A 120 . . ?
C57A C58A H58A 120 . . ?
C59A C58A H58A 120 . . ?
C58A C59A C60A 120 . . ?
C58A C59A H59A 120 . . ?
C60A C59A H59A 120 . . ?
C61A C60A C59A 120 . . ?
C61A C60A H60A 120 . . ?
C59A C60A H60A 120 . . ?
C60A C61A C62A 120 . . ?
C60A C61A H61A 120 . . ?
C62A C61A H61A 120 . . ?
C61A C62A C57A 120 . . ?
C61A C62A H62A 120 . . ?
C57A C62A H62A 120 . . ?
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 109.5 . . ?
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 109.5 . . ?
O5S1 C5S1 H5S4 109.5 . . ?
O5S1 C5S1 H5S5 109.5 . . ?
H5S4 C5S1 H5S5 109.5 . . ?
O5S1 C5S1 H5S6 109.5 . . ?
H5S4 C5S1 H5S6 109.5 . . ?
H5S5 C5S1 H5S6 109.5 . . ?
C5S1 O5S1 H5S7 104.9(17) . . ?
C6S O6S H6S 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 . . ?
C11S O11S H11S 109.5 . . ?
O11S C11S H11D 109.5 . . ?
O11S C11S H11E 109.5 . . ?
H11D C11S H11E 109.5 . . ?
O11S C11S H11F 109.5 . . ?
H11D C11S H11F 109.5 . . ?
H11E C11S H11F 109.5 . . ?
C67B P4B C68B 108.0(11) . . ?
C67B P4B C74B 103.1(11) . . ?
C68B P4B C74B 99.7(11) . . ?
C67B P4B Cu2 107.4(9) . . ?
C68B P4B Cu2 116.9(8) . . ?
C74B P4B Cu2 120.5(9) . . ?
C70B C69B C73B 120 . . ?
C70B C69B H69B 120 . . ?
C73B C69B H69B 120 . . ?
C71B C70B C69B 120 . . ?
C71B C70B H70B 120 . . ?
C69B C70B H70B 120 . . ?
C68B C71B C70B 120 . . ?
C68B C71B H71B 120 . . ?
C70B C71B H71B 120 . . ?
C71B C68B C72B 120 . . ?
C71B C68B P4B 116.6(13) . . ?
C72B C68B P4B 123.1(13) . . ?
C73B C72B C68B 120 . . ?
C73B C72B H72B 120 . . ?
C68B C72B H72B 120 . . ?
C72B C73B C69B 120 . . ?
C72B C73B H73B 120 . . ?
C69B C73B H73B 120 . . ?
C63B N13B C67B 120 . . ?
C64B C63B N13B 120 . . ?
C64B C63B H63B 120 . . ?
N13B C63B H63B 120 . . ?
C65B C64B C63B 120 . . ?
C65B C64B H64B 120 . . ?
C63B C64B H64B 120 . . ?
C64B C65B C66B 120 . . ?
C64B C65B H65B 120 . . ?
C66B C65B H65B 120 . . ?
C65B C66B C67B 120 . . ?
C65B C66B H66B 120 . . ?
C67B C66B H66B 120 . . ?
C66B C67B N13B 120 . . ?
C66B C67B P4B 124.1(13) . . ?
N13B C67B P4B 115.8(13) . . ?
C75B C74B C79B 120 . . ?
C75B C74B P4B 125.1(14) . . ?
C79B C74B P4B 114.7(14) . . ?
C74B C75B C76B 120 . . ?
C74B C75B H75B 120 . . ?
C76B C75B H75B 120 . . ?
C77B C76B C75B 120 . . ?
C77B C76B H76B 120 . . ?
C75B C76B H76B 120 . . ?
C76B C77B C78B 120 . . ?
C76B C77B H77B 120 . . ?
C78B C77B H77B 120 . . ?
C77B C78B C79B 120 . . ?
C77B C78B H78B 120 . . ?
C79B C78B H78B 120 . . ?
C78B C79B C74B 120 . . ?
C78B C79B H79B 120 . . ?
C74B C79B H79B 120 . . ?
C58B C57B C62B 120 . . ?
C58B C57B P3 120.2(9) . . ?
C62B C57B P3 119.6(10) . . ?
C59B C58B C57B 120 . . ?
C59B C58B H58B 120 . . ?
C57B C58B H58B 120 . . ?
C60B C59B C58B 120 . . ?
C60B C59B H59B 120 . . ?
C58B C59B H59B 120 . . ?
C61B C60B C59B 120 . . ?
C61B C60B H60B 120 . . ?
C59B C60B H60B 120 . . ?
C60B C61B C62B 120 . . ?
C60B C61B H61B 120 . . ?
C62B C61B H61B 120 . . ?
C61B C62B C57B 120 . . ?
C61B C62B H62B 120 . . ?
C57B C62B H62B 120 . . ?
O12S C12S H12A 109.5 . . ?
O12S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
O12S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C12S O12S H12S 112(3) . . ?
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 119(3) . . ?
C10S O10S H10S 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 . . ?
C1S O1S H1S 99(2) . . ?
C3S O3S H3S 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 1.672(5) . ?
Re1 C2 2.097(6) . ?
Re1 C3 2.106(6) . ?
Re1 C4 2.107(6) . ?
Re1 N5 2.416(5) . ?
Re1 P1 2.4214(15) . ?
Re2 N6 1.669(5) . ?
Re2 C9 2.090(5) . ?
Re2 C8 2.102(6) 2_666 ?
Re2 C7 2.114(5) 2_666 ?
Re2 C10 2.119(6) . ?
Re2 O1 2.357(4) . ?
Cu1 N6 1.988(5) . ?
Cu1 N7 2.014(4) . ?
Cu1 N2 2.025(5) . ?
Cu1 P2 2.2381(15) . ?
Cu2 N8 1.981(5) . ?
Cu2 N3 2.024(5) . ?
Cu2 P4A 2.181(4) . ?
Cu2 P3 2.2633(18) . ?
Cu2 P4B 2.546(9) . ?
Cu3 N1 1.985(5) . ?
Cu3 N9 1.987(5) . ?
Cu3 P5 2.2510(17) . ?
Cu3 P6 2.2691(17) . ?
P1 C17 1.801(6) . ?
P1 C23 1.816(6) . ?
P1 C16 1.821(7) . ?
P2 C40 1.826(6) . ?
P2 C34 1.830(6) . ?
P2 C33 1.841(5) . ?
P5 C84 1.817(7) . ?
P5 C91 1.820(7) . ?
P5 C85 1.837(7) . ?
P6 C102 1.810(6) . ?
P6 C101 1.820(7) . ?
P6 C108 1.837(6) . ?
O1 C11 1.432(9) . ?
O1 H1 0.95 . ?
N7 C7 1.151(7) . ?
N2 C2 1.139(7) . ?
N9 C9 1.155(7) . ?
N8 C8 1.144(7) . ?
C45 C44 1.384(8) . ?
C45 C40 1.384(8) . ?
C45 H45 0.95 . ?
N3 C3 1.150(7) . ?
C112 C111 1.365(9) . ?
C112 C113 1.389(8) . ?
C112 H112 0.95 . ?
N5 C12 1.334(8) . ?
N5 C16 1.361(8) . ?
C10 N10 1.148(7) . ?
C4 N4 1.144(8) . ?
C113 C108 1.386(8) . ?
C113 H113 0.95 . ?
C33 C32 1.371(8) . ?
C33 N11 1.373(7) . ?
C109 C110 1.318(8) . ?
C109 C108 1.337(8) . ?
C109 H109 0.95 . ?
C40 C41 1.376(8) . ?
C17 C18 1.392(8) . ?
C17 C22 1.398(8) . ?
C111 C110 1.390(9) . ?
C111 H111 0.95 . ?
C21 C22 1.367(9) . ?
C21 C20 1.383(9) . ?
C21 H21 0.95 . ?
C32 C31 1.384(8) . ?
C32 H32 0.95 . ?
C22 H22 0.95 . ?
N11 C29 1.383(8) . ?
C34 C35 1.353(8) . ?
C34 C39 1.393(8) . ?
C16 C15 1.376(9) . ?
C44 C43 1.391(9) . ?
C44 H44 0.95 . ?
C91 C92 1.375(8) . ?
C91 C96 1.385(10) . ?
C18 C19 1.384(9) . ?
C18 H18 0.95 . ?
C39 C38 1.388(9) . ?
C39 H39 0.95 . ?
C106 C105 1.351(11) . ?
C106 C107 1.397(9) . ?
C106 H106 0.95 . ?
C41 C42 1.381(8) . ?
C41 H41 0.95 . ?
C43 C42 1.383(10) . ?
C43 H43 0.95 . ?
C110 H110 0.95 . ?
C52 C51 1.370(9) . ?
C52 C53 1.393(10) . ?
C52 H52 0.95 . ?
C23 C24 1.378(10) . ?
C23 C28 1.395(10) . ?
C103 C104 1.381(9) . ?
C103 C102 1.392(9) . ?
C103 H103 0.95 . ?
C102 C107 1.378(9) . ?
C101 C100 1.385(10) . ?
C101 N15 1.414(10) . ?
C92 C93 1.353(10) . ?
C92 H92 0.95 . ?
C31 C30 1.367(9) . ?
C31 H31 0.95 . ?
C96 C95 1.396(9) . ?
C96 H96 0.95 . ?
C107 H107 0.95 . ?
C29 C30 1.379(9) . ?
C29 H29 0.95 . ?
C35 C36 1.387(9) . ?
C35 H35 0.95 . ?
C15 C14 1.386(10) . ?
C15 H15 0.95 . ?
C90 C85 1.370(10) . ?
C90 C89 1.390(10) . ?
C90 H90 0.95 . ?
C51 C56 1.362(10) . ?
C51 P3 1.832(6) . ?
C20 C19 1.381(10) . ?
C20 H20 0.95 . ?
C84 C83 1.378(10) . ?
C84 N14 1.402(10) . ?
C30 H30 0.95 . ?
C38 C37 1.382(10) . ?
C38 H38 0.95 . ?
N15 C97 1.429(11) . ?
C12 C13 1.366(10) . ?
C12 H12 0.95 . ?
C24 C25 1.399(10) . ?
C24 H24 0.95 . ?
C49 C50 1.378(10) . ?
C49 C48 1.381(10) . ?
C49 H49 0.95 . ?
C42 H42 0.95 . ?
C83 C82 1.375(11) . ?
C83 H83 0.95 . ?
C14 C13 1.387(11) . ?
C14 H14 0.95 . ?
C50 N12 1.393(9) . ?
C50 P3 1.836(7) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C105 C104 1.357(11) . ?
C105 H105 0.95 . ?
C85 C86 1.365(10) . ?
C19 H19 0.95 . ?
C28 C27 1.380(10) . ?
C28 H28 0.95 . ?
C13 H13 0.95 . ?
C94 C93 1.369(12) . ?
C94 C95 1.371(10) . ?
C94 H94 0.95 . ?
C89 C88 1.360(14) . ?
C89 H89 0.95 . ?
C100 C99 1.378(11) . ?
C100 H100 0.95 . ?
N14 C80 1.407(12) . ?
C104 H104 0.95 . ?
C53 C54 1.378(12) . ?
C53 H53 0.95 . ?
N12 C46 1.384(12) . ?
C95 H95 0.95 . ?
C27 C26 1.381(13) . ?
C27 H27 0.95 . ?
C56 C55 1.380(12) . ?
C56 H56 0.95 . ?
C25 C26 1.373(13) . ?
C25 H25 0.95 . ?
C48 C47 1.374(11) . ?
C48 H48 0.95 . ?
C82 C81 1.373(12) . ?
C82 H82 0.95 . ?
C47 C46 1.370(13) . ?
C47 H47 0.95 . ?
C98 C97 1.344(13) . ?
C98 C99 1.385(14) . ?
C98 H98 0.95 . ?
C99 H99 0.95 . ?
C26 H26 0.95 . ?
C97 H97 0.95 . ?
C81 C80 1.352(13) . ?
C81 H81 0.95 . ?
C37 C36 1.376(10) . ?
C37 H37 0.95 . ?
C93 H93 0.95 . ?
C36 H36 0.95 . ?
C54 C55 1.359(13) . ?
C54 H54 0.95 . ?
C80 H80 0.95 . ?
C46 H46 0.95 . ?
C88 C87 1.375(15) . ?
C88 H88 0.95 . ?
C86 C87 1.371(12) . ?
C86 H86 0.95 . ?
C55 H55 0.95 . ?
C87 H87 0.95 . ?
O8S C8S 1.28(3) . ?
O8S H8S 0.850(5) . ?
C8S H8S1 0.98 . ?
C8S H8S2 0.98 . ?
C8S H8S3 0.98 . ?
P3 C57A 1.799(6) . ?
P3 C57B 1.938(13) . ?
O9S C9S 1.369(18) . ?
O9S H9S 0.84 . ?
C9S H9S1 0.98 . ?
C9S H9S2 0.98 . ?
C9S H9S3 0.98 . ?
C1S O1S 1.444(10) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C3S O3S 1.418(14) . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
C5S2 O5S2 1.382(15) . ?
C5S2 H5S1 0.98 . ?
C5S2 H5S2 0.98 . ?
C5S2 H5S3 0.98 . ?
O5S2 H5S8 0.85(2) . ?
P4A C68A 1.799(7) . ?
P4A C67A 1.800(6) . ?
P4A C74A 1.817(6) . ?
C68A C69A 1.39 . ?
C68A C73A 1.39 . ?
C69A C70A 1.39 . ?
C69A H69A 0.95 . ?
C70A C71A 1.39 . ?
C70A H70A 0.95 . ?
C71A C72A 1.39 . ?
C71A H71A 0.95 . ?
C72A C73A 1.39 . ?
C72A H72A 0.95 . ?
C73A H73A 0.95 . ?
N13A C63A 1.39 . ?
N13A C67A 1.39 . ?
C63A C64A 1.39 . ?
C63A H63A 0.95 . ?
C64A C65A 1.39 . ?
C64A H64A 0.95 . ?
C65A C66A 1.39 . ?
C65A H65A 0.95 . ?
C66A C67A 1.39 . ?
C66A H66A 0.95 . ?
C74A C75A 1.39 . ?
C74A C79A 1.39 . ?
C75A C76A 1.39 . ?
C75A H75A 0.95 . ?
C76A C77A 1.39 . ?
C76A H76A 0.95 . ?
C77A C78A 1.39 . ?
C77A H77A 0.95 . ?
C78A C79A 1.39 . ?
C78A H78A 0.95 . ?
C79A H79A 0.95 . ?
C57A C58A 1.39 . ?
C57A C62A 1.39 . ?
C58A C59A 1.39 . ?
C58A H58A 0.95 . ?
C59A C60A 1.39 . ?
C59A H59A 0.95 . ?
C60A C61A 1.39 . ?
C60A H60A 0.95 . ?
C61A C62A 1.39 . ?
C61A H61A 0.95 . ?
C62A H62A 0.95 . ?
C2S O2S 1.473(13) . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
O2S H2S 0.84 . ?
C4S O4S 1.462(12) . ?
C4S H4S1 0.98 . ?
C4S H4S2 0.98 . ?
C4S H4S3 0.98 . ?
O4S H4S 0.84 . ?
C5S1 O5S1 1.457(14) . ?
C5S1 H5S4 0.98 . ?
C5S1 H5S5 0.98 . ?
C5S1 H5S6 0.98 . ?
O5S1 H5S7 0.86(2) . ?
O6S C6S 1.343(17) . ?
O6S H6S 0.84 . ?
C6S H6S1 0.98 . ?
C6S H6S2 0.98 . ?
C6S H6S3 0.98 . ?
O11S C11S 1.380(19) . ?
O11S H11S 0.84 . ?
C11S H11D 0.98 . ?
C11S H11E 0.98 . ?
C11S H11F 0.98 . ?
P4B C67B 1.742(18) . ?
P4B C68B 1.802(19) . ?
P4B C74B 1.824(19) . ?
C69B C70B 1.39 . ?
C69B C73B 1.39 . ?
C69B H69B 0.95 . ?
C70B C71B 1.39 . ?
C70B H70B 0.95 . ?
C71B C68B 1.39 . ?
C71B H71B 0.95 . ?
C68B C72B 1.39 . ?
C72B C73B 1.39 . ?
C72B H72B 0.95 . ?
C73B H73B 0.95 . ?
N13B C63B 1.39 . ?
N13B C67B 1.39 . ?
C63B C64B 1.39 . ?
C63B H63B 0.95 . ?
C64B C65B 1.39 . ?
C64B H64B 0.95 . ?
C65B C66B 1.39 . ?
C65B H65B 0.95 . ?
C66B C67B 1.39 . ?
C66B H66B 0.95 . ?
C74B C75B 1.39 . ?
C74B C79B 1.39 . ?
C75B C76B 1.39 . ?
C75B H75B 0.95 . ?
C76B C77B 1.39 . ?
C76B H76B 0.95 . ?
C77B C78B 1.39 . ?
C77B H77B 0.95 . ?
C78B C79B 1.39 . ?
C78B H78B 0.95 . ?
C79B H79B 0.95 . ?
C57B C58B 1.39 . ?
C57B C62B 1.39 . ?
C58B C59B 1.39 . ?
C58B H58B 0.95 . ?
C59B C60B 1.39 . ?
C59B H59B 0.95 . ?
C60B C61B 1.39 . ?
C60B H60B 0.95 . ?
C61B C62B 1.39 . ?
C61B H61B 0.95 . ?
C62B H62B 0.95 . ?
C12S O12S 1.383(18) . ?
C12S H12A 0.98 . ?
C12S H12B 0.98 . ?
C12S H12C 0.98 . ?
O12S H12S 0.849(6) . ?
C7S O7S 1.314(18) . ?
C7S H7S1 0.98 . ?
C7S H7S2 0.98 . ?
C7S H7S3 0.98 . ?
O7S H7S 0.84(2) . ?
O10S C10S 1.354(17) . ?
O10S H10S 0.84 . ?
C10S H10A 0.98 . ?
C10S H10B 0.98 . ?
C10S H10C 0.98 . ?
O1S H1S 0.929(17) . ?
O3S H3S 0.84 . ?
