# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2391986'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-04-29T11:22:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.7996(17)
_cell_length_b                   19.2840(18)
_cell_length_c                   21.9051(19)
_cell_angle_alpha                111.005(3)
_cell_angle_beta                 99.500(3)
_cell_angle_gamma                110.975(3)
_cell_volume                     6171.8(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    111362
_cell_measurement_theta_min      1.986
_cell_measurement_theta_max      25.35
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2628

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6683
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0758
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_number            111362
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.986
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             22601
_reflns_number_gt                18122
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0531P)²+15.3611P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22601
_refine_ls_number_parameters     1607
_refine_ls_number_restraints     462
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1198
_refine_ls_wR_factor_gt          0.1096
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.123

# start Validation Reply Form 
_vrf_PLAT220_compound_1          
;
RESPONSE: A large discrepancy between maximal and minimal values of U(eq) of 
carbon (C) atoms in the crystal structure of compound_1 can be assigned to 
the significant structural disorder of within the part of organic ligands. 
This disorder was partially solved with two positions for the part of related 
atoms. However, it was not enough to solve the problem with the large thermal 
ellipsoids for the part of atoms. This structural disorder presumably represents 
the intrinsic property of the investigated molecular material as it was found 
repeatedly in the structural analyses of its crystal. This disorder can be 
also ascribed to the general moderate quality of the crystals for this 
compound which we noticed when compared with the other analogous systems 
from the family of related cluster compounds.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT601_compound_1          
;
RESPONSE: We performed a thorough modelling of MeOH molecules of crystallization
that were found to be strongly disordered in the structure.
As a result, some of the related atoms were found in two alternative positions
with partial occupancies. We could find the reliable positions of several 
such methanole molecules; however, still the significant solvent-accessible
voids remained. They are presumably occupied by the additional methanol
molecules of crystallization, being highly disordered. The related
residual electron density peaks in the indicated voids are very small, i.e.,
1.08 e/A3 and below. Thus, the reliable determination of the positions of
the remaining solvent molecules is not achievable due to their high
structural disorder. 
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT910_compound_1          
;
RESPONSE: The unit cell is relatively large and these low-angle reflections
are missing due to technical reasons, e.g., they are effected by 
the beamstop position.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 2391989'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-05-05 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-05-05T22:04:06-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_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            'C242.20 H224.80 Cu6 N31.60 O14.60 P12 Re4'
_chemical_formula_weight         5309.46

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8452(19)
_cell_length_b                   19.7115(19)
_cell_length_c                   21.973(2)
_cell_angle_alpha                111.983(3)
_cell_angle_beta                 99.066(3)
_cell_angle_gamma                110.968(3)
_cell_volume                     6301.8(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    58620
_cell_measurement_theta_min      1.895
_cell_measurement_theta_max      25.026
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2670

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0879
_diffrn_reflns_av_unetI/netI     0.1153
_diffrn_reflns_number            58620
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         25.026
_diffrn_reflns_theta_full        25.026
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             22245
_reflns_number_gt                14682
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0629P)²+22.3512P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22245
_refine_ls_number_parameters     1584
_refine_ls_number_restraints     414
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.104
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.1759
_refine_ls_wR_factor_gt          0.149
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.153

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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_
_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 . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 . ?

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 . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Re-3pcn
_database_code_depnum_ccdc_archive 'CCDC 2391990'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-04-09T20:29:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C24 H20 P), C10 H4 N7 Re, 0.45(C H2 Cl2)'
_chemical_formula_sum            'C58.45 H44.90 Cl0.90 N7 P2 Re'
_chemical_formula_weight         1125.36

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.7303(8)
_cell_length_b                   54.337(6)
_cell_length_c                   21.586(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.476(3)
_cell_angle_gamma                90
_cell_volume                     10230.6(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    118548
_cell_measurement_theta_min      1.925
_cell_measurement_theta_max      25.048
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4519

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1274
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_number            118548
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_full        25.048
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             18076
_reflns_number_gt                14027
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+40.7924P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         18076
_refine_ls_number_parameters     1504
_refine_ls_number_restraints     220
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0608
_refine_ls_wR_factor_ref         0.1174
_refine_ls_wR_factor_gt          0.107
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.57
_refine_diff_density_min         -1.432
_refine_diff_density_rms         0.137

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.49736(3) 0.45625(2) 0.23589(2) 0.02445(9) Uani 1 1 d . . . . .
Re2 Re -0.25337(3) 0.19383(2) 0.30780(2) 0.02575(9) Uani 1 1 d . . . . .
P2 P 0.1618(2) 0.33979(3) 0.12657(8) 0.0211(4) Uani 1 1 d . . . . .
P3 P 0.1725(2) 0.56904(3) 0.06385(9) 0.0258(4) Uani 1 1 d . . . . .
P1 P -0.0922(2) 0.29536(3) 0.47802(9) 0.0243(4) Uani 1 1 d . . . . .
N1 N 0.6628(7) 0.46965(11) 0.2177(3) 0.0328(15) Uani 1 1 d . . . . .
N3L N -0.0037(6) 0.20766(10) 0.2652(3) 0.0233(13) Uani 1 1 d . . . . .
N1L N 0.2530(6) 0.43642(10) 0.2685(3) 0.0237(13) Uani 1 1 d . . . . .
N10 N -0.0572(7) 0.20476(11) 0.4370(3) 0.0312(15) Uani 1 1 d . . . . .
N8 N -0.3687(7) 0.18690(12) 0.1628(3) 0.0378(17) Uani 1 1 d . . . . .
C11L C 0.0129(8) 0.22345(12) 0.2174(3) 0.0248(16) Uani 1 1 d . . . . .
H11L H -0.076835 0.229785 0.196671 0.03 Uiso 1 1 calc R U . . .
C10 C -0.1257(8) 0.20155(12) 0.3907(3) 0.0232(16) Uani 1 1 d . . . . .
N7 N -0.0763(8) 0.14094(12) 0.2977(3) 0.0368(16) Uani 1 1 d . . . . .
N2 N 0.3908(7) 0.49543(13) 0.3394(3) 0.0396(17) Uani 1 1 d . . . . .
N4 N 0.4867(7) 0.41059(11) 0.1381(3) 0.0362(16) Uani 1 1 d . . . . .
C4 C 0.4923(8) 0.42673(14) 0.1737(4) 0.0278(17) Uani 1 1 d . . . . .
N9 N -0.3420(7) 0.25183(12) 0.2879(3) 0.0368(16) Uani 1 1 d . . . . .
C136 C 0.3256(8) 0.33541(12) 0.1784(3) 0.0217(16) Uani 1 1 d . . . . .
N3 N 0.6259(7) 0.41844(12) 0.3438(3) 0.0404(17) Uani 1 1 d . . . . .
C4L C 0.1169(8) 0.40077(12) 0.2996(3) 0.0251(17) Uani 1 1 d . . . . .
C5 C 0.3388(9) 0.47256(13) 0.1716(4) 0.0284(18) Uani 1 1 d . . . . .
N5 N 0.2485(8) 0.48032(12) 0.1366(3) 0.0391(17) Uani 1 1 d . . . . .
C2 C 0.4302(8) 0.48154(14) 0.3036(4) 0.0302(18) Uani 1 1 d . . . . .
N4L N 0.1890(7) 0.25981(12) 0.1040(3) 0.0375(17) Uani 1 1 d . . . . .
C9L C 0.2854(8) 0.22155(13) 0.2268(3) 0.0280(17) Uani 1 1 d . . . . .
H9L H 0.383674 0.226357 0.213903 0.034 Uiso 1 1 calc R U . . .
C141 C 0.4136(8) 0.35534(13) 0.1998(3) 0.0250(16) Uani 1 1 d . . . . .
H141 H 0.3824 0.371596 0.189131 0.03 Uiso 1 1 calc R U . . .
C6L C 0.1229(8) 0.37460(14) 0.3110(3) 0.0294(18) Uani 1 1 d . . . . .
C8 C -0.3244(8) 0.18943(14) 0.2137(4) 0.0338(19) Uani 1 1 d . . . . .
C2L C -0.0097(8) 0.43917(13) 0.2964(3) 0.0294(18) Uani 1 1 d . . . . .
H2L H -0.097783 0.449092 0.301678 0.035 Uiso 1 1 calc R U . . .
C5L C 0.2477(8) 0.41223(12) 0.2801(3) 0.0236(16) Uani 1 1 d . . . . .
H5L H 0.336992 0.40261 0.274675 0.028 Uiso 1 1 calc R U . . .
C10L C 0.1545(8) 0.23081(13) 0.1972(3) 0.0251(17) Uani 1 1 d . . . . .
N2L N 0.1334(8) 0.35389(13) 0.3198(3) 0.0445(18) Uani 1 1 d . . . . .
C7L C 0.1269(8) 0.19887(13) 0.2917(3) 0.0278(17) Uani 1 1 d . . . . .
H7L H 0.118999 0.187328 0.324445 0.033 Uiso 1 1 calc R U . . .
C143 C -0.0737(8) 0.37051(13) 0.1620(3) 0.0274(17) Uani 1 1 d . . . . .
H143 H -0.124822 0.355919 0.173819 0.033 Uiso 1 1 calc R U . . .
C12L C 0.1686(8) 0.24712(13) 0.1455(4) 0.0297(18) Uani 1 1 d . . . . .
C102 C -0.4370(8) 0.26035(13) 0.5607(3) 0.0306(18) Uani 1 1 d . . . . .
H102 H -0.489333 0.261482 0.598269 0.037 Uiso 1 1 calc R U . . .
C7 C -0.1385(8) 0.15951(14) 0.3020(3) 0.0272(17) Uani 1 1 d . . . . .
C147 C 0.1477(8) 0.39089(12) 0.1219(3) 0.0246(16) Uani 1 1 d . . . . .
H147 H 0.246767 0.39011 0.105461 0.03 Uiso 1 1 calc R U . . .
C159 C 0.3146(8) 0.60099(12) -0.0179(3) 0.0255(17) Uani 1 1 d . . . . .
H159 H 0.346836 0.586773 -0.039364 0.031 Uiso 1 1 calc R U . . .
C127 C -0.1891(8) 0.27962(12) 0.1581(3) 0.0270(17) Uani 1 1 d . . . . .
H127 H -0.264159 0.267325 0.164469 0.032 Uiso 1 1 calc R U . . .
C9 C -0.3089(8) 0.23139(15) 0.2958(3) 0.0307(18) Uani 1 1 d . . . . .
C3 C 0.5823(8) 0.43219(13) 0.3060(4) 0.0277(17) Uani 1 1 d . . . . .
C146 C 0.0772(8) 0.41350(13) 0.1300(3) 0.0298(18) Uani 1 1 d . . . . .
H146 H 0.129218 0.428288 0.120383 0.036 Uiso 1 1 calc R U . . .
C125 C -0.0028(8) 0.30813(12) 0.1987(3) 0.0229(16) Uani 1 1 d . . . . .
H125 H 0.050904 0.315576 0.232976 0.028 Uiso 1 1 calc R U . . .
C129 C -0.0517(8) 0.30510(12) 0.0889(3) 0.0250(16) Uani 1 1 d . . . . .
H129 H -0.030485 0.309972 0.047922 0.03 Uiso 1 1 calc R U . . .
C3L C -0.0138(8) 0.41447(13) 0.3085(3) 0.0288(17) Uani 1 1 d . . . . .
H3L H -0.104022 0.406934 0.322718 0.035 Uiso 1 1 calc R U . . .
C126 C -0.1086(8) 0.28982(12) 0.2087(3) 0.0251(17) Uani 1 1 d . . . . .
H126 H -0.126032 0.28429 0.249532 0.03 Uiso 1 1 calc R U . . .
C1L C 0.1242(8) 0.44955(13) 0.2764(3) 0.0292(18) Uani 1 1 d . . . . .
H1L H 0.125478 0.466697 0.267876 0.035 Uiso 1 1 calc R U . . .
C142 C 0.0721(8) 0.36921(12) 0.1381(3) 0.0239(16) Uani 1 1 d . . . . .
C101 C -0.3078(8) 0.27480(12) 0.5524(3) 0.0263(17) Uani 1 1 d . . . . .
H101 H -0.271833 0.285793 0.58405 0.032 Uiso 1 1 calc R U . . .
C130 C 0.2231(8) 0.33831(12) 0.0480(3) 0.0220(16) Uani 1 1 d . . . . .
C108 C 0.2046(8) 0.25020(14) 0.3958(3) 0.0306(18) Uani 1 1 d . . . . .
H108 H 0.239062 0.23369 0.400245 0.037 Uiso 1 1 calc R U . . .
C120 C 0.2770(9) 0.31382(14) 0.5896(3) 0.0339(19) Uani 1 1 d . . . . .
H120 H 0.385138 0.311832 0.589431 0.041 Uiso 1 1 calc R U . . .
C145 C -0.0688(9) 0.41437(13) 0.1520(3) 0.0316(19) Uani 1 1 d . . . . .
H145 H -0.118708 0.429792 0.155822 0.038 Uiso 1 1 calc R U . . .
C123 C -0.0382(9) 0.32096(14) 0.5876(3) 0.0337(19) Uani 1 1 d . . . . .
H123 H -0.145689 0.323736 0.586596 0.04 Uiso 1 1 calc R U . . .
C133 C 0.3085(9) 0.33440(12) -0.0728(3) 0.0304(18) Uani 1 1 d . . . . .
H133 H 0.338305 0.333225 -0.114496 0.037 Uiso 1 1 calc R U . . .
C100 C -0.2327(8) 0.27290(12) 0.4976(3) 0.0225(16) Uani 1 1 d . . . . .
C137 C 0.3733(8) 0.31152(13) 0.1938(3) 0.0281(17) Uani 1 1 d . . . . .
H137 H 0.314374 0.297815 0.179337 0.034 Uiso 1 1 calc R U . . .
C154 C 0.2274(8) 0.59837(12) 0.0346(3) 0.0243(16) Uani 1 1 d . . . . .
C8L C 0.2722(9) 0.20542(14) 0.2747(4) 0.037(2) Uani 1 1 d . . . . .
H8L H 0.360685 0.198854 0.295808 0.044 Uiso 1 1 calc R U . . .
C107 C 0.0881(8) 0.25857(13) 0.4311(3) 0.0259(17) Uani 1 1 d . . . . .
H107 H 0.04309 0.247975 0.460252 0.031 Uiso 1 1 calc R U . . .
C140 C 0.5444(8) 0.35179(14) 0.2361(3) 0.0295(18) Uani 1 1 d . . . . .
H140 H 0.602782 0.365513 0.25075 0.035 Uiso 1 1 calc R U . . .
C105 C -0.2845(8) 0.25653(12) 0.4511(3) 0.0281(17) Uani 1 1 d . . . . .
H105 H -0.231944 0.255213 0.413578 0.034 Uiso 1 1 calc R U . . .
C144 C -0.1430(8) 0.39310(14) 0.1684(4) 0.0334(19) Uani 1 1 d . . . . .
H144 H -0.24266 0.394024 0.184213 0.04 Uiso 1 1 calc R U . . .
C124 C 0.0260(8) 0.31580(12) 0.1384(3) 0.0204(15) Uani 1 1 d . . . . .
C138 C 0.5057(8) 0.30780(14) 0.2299(3) 0.0280(17) Uani 1 1 d . . . . .
H138 H 0.538541 0.291585 0.240173 0.034 Uiso 1 1 calc R U . . .
C113 C -0.3494(9) 0.31875(14) 0.4265(3) 0.0333(19) Uani 1 1 d . . . . .
H113 H -0.397392 0.303118 0.429262 0.04 Uiso 1 1 calc R U . . .
C119 C 0.1833(8) 0.30296(12) 0.5433(3) 0.0273(17) Uani 1 1 d . . . . .
H119 H 0.226677 0.292964 0.512511 0.033 Uiso 1 1 calc R U . . .
C157 C 0.3064(9) 0.64466(13) -0.0075(3) 0.0310(18) Uani 1 1 d . . . . .
H157 H 0.331054 0.660529 -0.022584 0.037 Uiso 1 1 calc R U . . .
C118 C 0.0259(8) 0.30691(12) 0.5427(3) 0.0246(16) Uani 1 1 d . . . . .
C128 C -0.1610(8) 0.28720(13) 0.0985(3) 0.0300(18) Uani 1 1 d . . . . .
H128 H -0.216723 0.280128 0.064153 0.036 Uiso 1 1 calc R U . . .
C132 C 0.3818(9) 0.32090(14) -0.0281(3) 0.0319(18) Uani 1 1 d . . . . .
H132 H 0.462465 0.310158 -0.038693 0.038 Uiso 1 1 calc R U . . .
C167 C 0.3580(9) 0.53887(13) -0.0039(3) 0.0312(18) Uani 1 1 d . . . . .
H167 H 0.441059 0.546574 0.018423 0.037 Uiso 1 1 calc R U . . .
C121 C 0.2133(10) 0.32727(14) 0.6350(4) 0.040(2) Uani 1 1 d . . . . .
H121 H 0.277208 0.334089 0.667374 0.047 Uiso 1 1 calc R U . . .
C131 C 0.3405(9) 0.32256(13) 0.0332(3) 0.0324(19) Uani 1 1 d . . . . .
H131 H 0.392177 0.313019 0.064486 0.039 Uiso 1 1 calc R U . . .
C106 C 0.0365(8) 0.28278(12) 0.4238(3) 0.0245(16) Uani 1 1 d . . . . .
C104 C -0.4123(8) 0.24240(13) 0.4603(3) 0.0287(17) Uani 1 1 d . . . . .
H104 H -0.447595 0.231185 0.42906 0.034 Uiso 1 1 calc R U . . .
C166 C 0.2076(9) 0.54536(12) 0.0092(3) 0.0293(18) Uani 1 1 d . . . . .
C103 C -0.4901(9) 0.24437(13) 0.5148(4) 0.0326(19) Uani 1 1 d . . . . .
H103 H -0.579396 0.234785 0.520484 0.039 Uiso 1 1 calc R U . . .
C139 C 0.5911(8) 0.32819(14) 0.2511(3) 0.0309(18) Uani 1 1 d . . . . .
H139 H 0.68194 0.325736 0.276171 0.037 Uiso 1 1 calc R U . . .
C110 C 0.2177(9) 0.28929(14) 0.3451(3) 0.0339(19) Uani 1 1 d . . . . .
H110 H 0.261568 0.299609 0.315117 0.041 Uiso 1 1 calc R U . . .
C171 C 0.0881(9) 0.53375(13) -0.0238(3) 0.0330(19) Uani 1 1 d . . . . .
H171 H -0.015052 0.537772 -0.01572 0.04 Uiso 1 1 calc R U . . .
C160 C -0.0291(9) 0.57042(13) 0.0781(3) 0.0285(17) Uani 1 1 d . . . . .
C112 C -0.1968(9) 0.32142(13) 0.4465(3) 0.0278(17) Uani 1 1 d . . . . .
C148 C 0.2731(8) 0.56255(13) 0.1358(3) 0.0289(17) Uani 1 1 d . . . . .
N6 N -0.4125(7) 0.18436(12) 0.3404(3) 0.0349(16) Uani 1 1 d . . . . .
C111 C 0.0989(8) 0.29811(14) 0.3803(3) 0.0295(18) Uani 1 1 d . . . . .
H111 H 0.061441 0.314401 0.374504 0.035 Uiso 1 1 calc R U . . .
C158 C 0.3540(8) 0.62388(13) -0.0386(4) 0.0306(18) Uani 1 1 d . . . . .
H158 H 0.413557 0.625508 -0.074193 0.037 Uiso 1 1 calc R U . . .
C168 C 0.3881(10) 0.52168(14) -0.0480(4) 0.037(2) Uani 1 1 d . . . . .
H168 H 0.490775 0.517511 -0.056408 0.045 Uiso 1 1 calc R U . . .
C165 C -0.1251(9) 0.58303(16) 0.0372(4) 0.043(2) Uani 1 1 d . . . . .
H165 H -0.08562 0.590787 0.001872 0.052 Uiso 1 1 calc R U . . .
C169 C 0.2671(10) 0.51049(14) -0.0801(4) 0.040(2) Uani 1 1 d . . . . .
H169 H 0.286741 0.498511 -0.110798 0.048 Uiso 1 1 calc R U . . .
C109 C 0.2719(8) 0.26549(14) 0.3540(3) 0.0320(19) Uani 1 1 d . . . . .
H109 H 0.355414 0.259735 0.331145 0.038 Uiso 1 1 calc R U . . .
C155 C 0.1830(8) 0.61952(12) 0.0661(3) 0.0281(17) Uani 1 1 d . . . . .
H155 H 0.124565 0.618008 0.101988 0.034 Uiso 1 1 calc R U . . .
C153 C 0.3020(9) 0.58089(14) 0.1801(3) 0.0315(18) Uani 1 1 d . . . . .
H153 H 0.271049 0.597318 0.171099 0.038 Uiso 1 1 calc R U . . .
C149 C 0.3193(10) 0.53873(13) 0.1502(4) 0.039(2) Uani 1 1 d . . . . .
H149 H 0.299536 0.525914 0.120959 0.047 Uiso 1 1 calc R U . . .
C156 C 0.2232(9) 0.64250(13) 0.0455(4) 0.0348(19) Uani 1 1 d . . . . .
H156 H 0.194151 0.656787 0.067474 0.042 Uiso 1 1 calc R U . . .
C135 C 0.1483(9) 0.35165(15) 0.0022(3) 0.038(2) Uani 1 1 d . . . . .
H135 H 0.066396 0.362245 0.012167 0.046 Uiso 1 1 calc R U . . .
C114 C -0.4332(11) 0.33876(15) 0.4024(4) 0.044(2) Uani 1 1 d . . . . .
H114 H -0.537628 0.337006 0.388889 0.053 Uiso 1 1 calc R U . . .
C122 C 0.0565(10) 0.33115(14) 0.6348(4) 0.040(2) Uani 1 1 d . . . . .
H122 H 0.013453 0.340705 0.666506 0.048 Uiso 1 1 calc R U . . .
C117 C -0.1285(10) 0.34407(13) 0.4422(3) 0.036(2) Uani 1 1 d . . . . .
H117 H -0.024182 0.345974 0.455787 0.043 Uiso 1 1 calc R U . . .
C170 C 0.1185(10) 0.51648(13) -0.0681(4) 0.038(2) Uani 1 1 d . . . . .
H170 H 0.036275 0.508627 -0.090502 0.045 Uiso 1 1 calc R U . . .
C134 C 0.1913(10) 0.34977(16) -0.0581(3) 0.048(2) Uani 1 1 d . . . . .
H134 H 0.139542 0.359164 -0.089646 0.057 Uiso 1 1 calc R U . . .
C115 C -0.3586(13) 0.36136(16) 0.3988(4) 0.053(3) Uani 1 1 d . . . . .
H115 H -0.41309 0.375182 0.382251 0.064 Uiso 1 1 calc R U . . .
C152 C 0.3738(10) 0.57569(14) 0.2360(4) 0.041(2) Uani 1 1 d . . . . .
H152 H 0.392344 0.588353 0.265735 0.049 Uiso 1 1 calc R U . . .
C116 C -0.2079(12) 0.36403(15) 0.4186(4) 0.050(2) Uani 1 1 d . . . . .
H116 H -0.158874 0.379589 0.416024 0.06 Uiso 1 1 calc R U . . .
C151 C 0.4195(11) 0.55163(16) 0.2490(4) 0.053(3) Uani 1 1 d . . . . .
H151 H 0.469045 0.547896 0.287938 0.064 Uiso 1 1 calc R U . . .
C161 C -0.0847(10) 0.55847(15) 0.1288(4) 0.045(2) Uani 1 1 d . . . . .
H161 H -0.018013 0.549388 0.156183 0.054 Uiso 1 1 calc R U . . .
C150 C 0.3939(12) 0.53336(16) 0.2064(4) 0.058(3) Uani 1 1 d . . . . .
H150 H 0.427162 0.517044 0.215377 0.069 Uiso 1 1 calc R U . . .
C162 C -0.2386(12) 0.55997(18) 0.1389(5) 0.061(3) Uani 1 1 d . . . . .
H162 H -0.27815 0.552119 0.174094 0.073 Uiso 1 1 calc R U . . .
C163 C -0.3355(11) 0.5725(2) 0.0992(5) 0.062(3) Uani 1 1 d . . . . .
H163 H -0.441784 0.573203 0.106692 0.075 Uiso 1 1 calc R U . . .
C164 C -0.2805(11) 0.58432(19) 0.0481(5) 0.062(3) Uani 1 1 d . . . . .
H164 H -0.348069 0.593225 0.020689 0.074 Uiso 1 1 calc R U . . .
P4 P 0.9460(3) 0.44043(6) 0.56239(14) 0.0380(8) Uani 0.7 1 d . . P A 1
C172 C 0.8384(12) 0.4621(2) 0.5156(5) 0.035(3) Uani 0.7 1 d . . P A 1
C173 C 0.7763(16) 0.4826(2) 0.5404(7) 0.051(4) Uani 0.7 1 d . U P A 1
H173 H 0.797215 0.485992 0.583071 0.061 Uiso 0.7 1 calc R U P A 1
C174 C 0.6865(17) 0.4982(3) 0.5070(6) 0.067(4) Uani 0.7 1 d . U P A 1
H174 H 0.643565 0.512159 0.52621 0.081 Uiso 0.7 1 calc R U P A 1
C175 C 0.6574(16) 0.4938(3) 0.4456(6) 0.060(4) Uani 0.7 1 d . . P A 1
H175 H 0.595395 0.504853 0.421322 0.072 Uiso 0.7 1 calc R U P A 1
C176 C 0.7193(15) 0.4731(3) 0.4188(6) 0.052(4) Uani 0.7 1 d . . P A 1
H176 H 0.698762 0.469925 0.375964 0.062 Uiso 0.7 1 calc R U P A 1
C177 C 0.8064(16) 0.4577(2) 0.4518(6) 0.041(3) Uani 0.7 1 d . U P A 1
H177 H 0.847595 0.44353 0.432673 0.05 Uiso 0.7 1 calc R U P A 1
C178 C 0.8286(13) 0.4153(2) 0.5849(6) 0.034(3) Uani 0.7 1 d D . P A 1
C179 C 0.7086(17) 0.4071(3) 0.5458(7) 0.055(5) Uani 0.7 1 d D . P A 1
H179 H 0.680906 0.41612 0.509268 0.066 Uiso 0.7 1 calc R U P A 1
C180 C 0.628(2) 0.3855(3) 0.5598(9) 0.065(5) Uani 0.7 1 d D . P A 1
H180 H 0.550153 0.379509 0.531496 0.078 Uiso 0.7 1 calc R U P A 1
C181 C 0.660(2) 0.3732(3) 0.6133(10) 0.054(5) Uani 0.7 1 d . . P A 1
H181 H 0.603001 0.359052 0.623893 0.064 Uiso 0.7 1 calc R U P A 1
C182 C 0.781(2) 0.3818(3) 0.6528(9) 0.049(4) Uani 0.7 1 d . . P A 1
H182 H 0.80584 0.373077 0.690046 0.059 Uiso 0.7 1 calc R U P A 1
C183 C 0.8624(16) 0.4023(3) 0.6390(7) 0.039(4) Uani 0.7 1 d . . P A 1
H183 H 0.942959 0.407778 0.666627 0.046 Uiso 0.7 1 calc R U P A 1
C184 C 1.0980(14) 0.4288(3) 0.5170(6) 0.049(3) Uani 0.7 1 d . . P A 1
C185 C 1.1333(14) 0.4044(3) 0.5166(7) 0.053(4) Uani 0.7 1 d . . P A 1
H185 H 1.077939 0.393139 0.5407 0.063 Uiso 0.7 1 calc R U P A 1
C186 C 1.255(2) 0.3960(4) 0.4794(9) 0.065(6) Uani 0.7 1 d . . P A 1
H186 H 1.282109 0.379065 0.479301 0.077 Uiso 0.7 1 calc R U P A 1
C187 C 1.329(3) 0.4119(6) 0.4454(14) 0.057(8) Uani 0.7 1 d . . P A 1
H187 H 1.411337 0.406112 0.422204 0.069 Uiso 0.7 1 calc R U P A 1
C188 C 1.2911(16) 0.4365(3) 0.4419(6) 0.064(5) Uani 0.7 1 d . . P A 1
H188 H 1.341905 0.447241 0.414865 0.076 Uiso 0.7 1 calc R U P A 1
C189 C 1.1757(15) 0.4450(3) 0.4794(6) 0.057(4) Uani 0.7 1 d . . P A 1
H189 H 1.15023 0.462027 0.479313 0.068 Uiso 0.7 1 calc R U P A 1
C190 C 1.0196(16) 0.4561(3) 0.6298(7) 0.034(3) Uani 0.7 1 d . . P A 1
C191 C 1.1718(14) 0.4645(2) 0.6349(6) 0.044(3) Uani 0.7 1 d . U P A 1
H191 H 1.243127 0.460196 0.604683 0.053 Uiso 0.7 1 calc R U P A 1
C192 C 1.2150(15) 0.4791(2) 0.6845(6) 0.036(3) Uani 0.7 1 d . . P A 1
H192 H 1.317803 0.484854 0.688234 0.044 Uiso 0.7 1 calc R U P A 1
C193 C 1.1149(19) 0.4858(3) 0.7291(7) 0.036(4) Uani 0.7 1 d . . P A 1
H193 H 1.147915 0.496216 0.762398 0.043 Uiso 0.7 1 calc R U P A 1
C194 C 0.9634(13) 0.47696(18) 0.7251(5) 0.028(3) Uani 0.7 1 d . . P A 1
H194 H 0.893218 0.481369 0.755581 0.033 Uiso 0.7 1 calc R U P A 1
C195 C 0.9180(14) 0.4620(2) 0.6767(6) 0.030(3) Uani 0.7 1 d . . P A 1
H195 H 0.81693 0.455434 0.674735 0.036 Uiso 0.7 1 calc R U P A 1
C1S C 1.2646(15) 0.3847(2) 0.7599(6) 0.049(4) Uani 0.7 1 d . . P B 1
H1S1 H 1.16486 0.37629 0.763901 0.059 Uiso 0.7 1 calc R U P B 1
H1S2 H 1.271551 0.398096 0.790913 0.059 Uiso 0.7 1 calc R U P B 1
Cl1S Cl 1.4143(5) 0.36347(8) 0.77537(18) 0.0421(10) Uani 0.7 1 d . . P B 1
Cl2S Cl 1.2731(5) 0.39727(7) 0.6850(2) 0.0558(11) Uani 0.7 1 d . . P B 1
P5 P 1.1004(8) 0.41041(12) 0.6328(3) 0.0281(15) Uani 0.3 1 d . . P C 2
C196 C 1.090(3) 0.4416(5) 0.6591(11) 0.035(6) Uani 0.3 1 d . U P C 2
C201 C 0.969(5) 0.4549(8) 0.6499(16) 0.038(12) Uani 0.3 1 d . U P C 2
H201 H 0.885008 0.448113 0.626065 0.045 Uiso 0.3 1 calc R U P C 2
C197 C 1.211(3) 0.4517(5) 0.6942(11) 0.044(7) Uani 0.3 1 d . U P C 2
H197 H 1.298683 0.44174 0.703116 0.053 Uiso 0.3 1 calc R U P C 2
C200 C 0.954(4) 0.4785(6) 0.6729(15) 0.058(9) Uani 0.3 1 d D U P C 2
H200 H 0.864885 0.488103 0.663201 0.07 Uiso 0.3 1 calc R U P C 2
C199 C 1.073(4) 0.4878(7) 0.7108(17) 0.043(14) Uani 0.3 1 d D U P C 2
H199 H 1.060191 0.502738 0.732754 0.051 Uiso 0.3 1 calc R U P C 2
C198 C 1.212(4) 0.4752(6) 0.7168(14) 0.036(8) Uani 0.3 1 d D U P C 2
H198 H 1.301606 0.482468 0.735318 0.043 Uiso 0.3 1 calc R U P C 2
C203 C 1.267(3) 0.4291(5) 0.5370(13) 0.050(8) Uani 0.3 1 d . U P C 2
H203 H 1.272488 0.44395 0.560269 0.06 Uiso 0.3 1 calc R U P C 2
C204 C 1.336(4) 0.4275(7) 0.4788(16) 0.053(9) Uani 0.3 1 d . U P C 2
H204 H 1.386205 0.441283 0.461405 0.064 Uiso 0.3 1 calc R U P C 2
C206 C 1.258(4) 0.3852(6) 0.4725(18) 0.029(9) Uani 0.3 1 d . U P C 2
H206 H 1.25774 0.369598 0.452889 0.035 Uiso 0.3 1 calc R U P C 2
C205 C 1.327(8) 0.4037(13) 0.447(5) 0.06(2) Uani 0.3 1 d . U P C 2
H205 H 1.370767 0.401716 0.40726 0.069 Uiso 0.3 1 calc R U P C 2
C202 C 1.191(3) 0.4087(5) 0.5598(13) 0.039(7) Uani 0.3 1 d . U P C 2
C207 C 1.189(3) 0.3878(6) 0.5250(14) 0.040(7) Uani 0.3 1 d . U P C 2
H207 H 1.134174 0.374095 0.539731 0.048 Uiso 0.3 1 calc R U P C 2
C210 C 0.682(3) 0.3948(7) 0.5510(15) 0.030(9) Uani 0.3 1 d D U P C 2
H210 H 0.627564 0.39932 0.513704 0.035 Uiso 0.3 1 calc R U P C 2
C213 C 0.855(4) 0.3825(6) 0.6594(17) 0.031(9) Uani 0.3 1 d D U P C 2
H213 H 0.915825 0.377659 0.694747 0.037 Uiso 0.3 1 calc R U P C 2
C208 C 0.910(4) 0.3987(5) 0.6200(14) 0.026(8) Uani 0.3 1 d . U P C 2
C211 C 0.626(6) 0.3783(9) 0.5942(19) 0.07(2) Uani 0.3 1 d D U P C 2
H211 H 0.529251 0.370786 0.585905 0.088 Uiso 0.3 1 calc R U P C 2
C209 C 0.827(3) 0.4040(5) 0.5683(16) 0.048(10) Uani 0.3 1 d D U P C 2
H209 H 0.870727 0.415295 0.540497 0.057 Uiso 0.3 1 calc R U P C 2
C212 C 0.709(4) 0.3727(6) 0.6494(19) 0.041(10) Uani 0.3 1 d D U P C 2
H212 H 0.665656 0.362257 0.679448 0.049 Uiso 0.3 1 calc R U P C 2
C219 C 1.160(2) 0.3937(4) 0.7500(9) 0.028(6) Uani 0.3 1 d D U P C 2
H219 H 1.06644 0.401762 0.758606 0.033 Uiso 0.3 1 calc R U P C 2
C218 C 1.245(2) 0.3824(4) 0.7975(9) 0.031(7) Uani 0.3 1 d D U P C 2
H218 H 1.213535 0.383359 0.838916 0.037 Uiso 0.3 1 calc R U P C 2
C215 C 1.346(2) 0.3813(4) 0.6767(8) 0.027(6) Uani 0.3 1 d D U P C 2
H215 H 1.379888 0.381116 0.635479 0.033 Uiso 0.3 1 calc R U P C 2
C214 C 1.211(3) 0.3934(4) 0.6896(12) 0.031(9) Uani 0.3 1 d D U P C 2
C217 C 1.378(3) 0.3696(6) 0.7844(12) 0.021(10) Uani 0.3 1 d D U P C 2
H217 H 1.432525 0.360982 0.816535 0.025 Uiso 0.3 1 calc R U P C 2
C216 C 1.432(2) 0.3694(4) 0.7240(10) 0.036(6) Uani 0.3 1 d D U P C 2
H216 H 1.525226 0.361368 0.715412 0.043 Uiso 0.3 1 calc R U P C 2
Cl3S Cl 0.933(2) 0.4608(4) 0.4492(8) 0.105(5) Uani 0.2 1 d D U P D 2
Cl4S Cl 0.679(2) 0.4728(4) 0.5206(9) 0.108(5) Uani 0.2 1 d D U P D 2
C2S C 0.742(4) 0.4655(16) 0.4495(16) 0.093(9) Uani 0.2 1 d D U P D 2
H2S1 H 0.688241 0.450452 0.434436 0.112 Uiso 0.2 1 calc R U P D 2
H2S2 H 0.714007 0.479002 0.420211 0.112 Uiso 0.2 1 calc R U P D 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.679(6) . ?
Re1 C4 2.092(8) . ?
Re1 C2 2.108(8) . ?
Re1 C3 2.110(8) . ?
Re1 C5 2.113(8) . ?
Re1 N1L 2.517(6) . ?
Re2 N6 1.666(6) . ?
Re2 C10 2.109(8) . ?
Re2 C9 2.111(8) . ?
Re2 C8 2.113(9) . ?
Re2 C7 2.124(8) . ?
Re2 N3L 2.517(5) . ?
P2 C124 1.788(7) . ?
P2 C136 1.793(7) . ?
P2 C130 1.801(7) . ?
P2 C142 1.802(7) . ?
P3 C166 1.781(7) . ?
P3 C148 1.786(7) . ?
P3 C154 1.787(7) . ?
P3 C160 1.801(8) . ?
P1 C106 1.792(7) . ?
P1 C100 1.793(7) . ?
P1 C112 1.802(7) . ?
P1 C118 1.811(7) . ?
N3L C7L 1.341(8) . ?
N3L C11L 1.354(8) . ?
N1L C5L 1.339(8) . ?
N1L C1L 1.349(9) . ?
N10 C10 1.155(8) . ?
N8 C8 1.156(9) . ?
C11L C10L 1.387(9) . ?
C11L H11L 0.95 . ?
N7 C7 1.152(9) . ?
N2 C2 1.144(9) . ?
N4 C4 1.165(9) . ?
N9 C9 1.158(9) . ?
C136 C141 1.395(9) . ?
C136 C137 1.398(9) . ?
N3 C3 1.158(9) . ?
C4L C5L 1.382(9) . ?
C4L C3L 1.383(10) . ?
C4L C6L 1.443(10) . ?
C5 N5 1.148(9) . ?
N4L C12L 1.151(9) . ?
C9L C8L 1.364(10) . ?
C9L C10L 1.379(9) . ?
C9L H9L 0.95 . ?
C141 C140 1.369(9) . ?
C141 H141 0.95 . ?
C6L N2L 1.144(9) . ?
C2L C3L 1.368(9) . ?
C2L C1L 1.383(10) . ?
C2L H2L 0.95 . ?
C5L H5L 0.95 . ?
C10L C12L 1.435(10) . ?
C7L C8L 1.382(10) . ?
C7L H7L 0.95 . ?
C143 C144 1.378(9) . ?
C143 C142 1.396(9) . ?
C143 H143 0.95 . ?
C102 C103 1.383(10) . ?
C102 C101 1.392(10) . ?
C102 H102 0.95 . ?
C147 C146 1.388(9) . ?
C147 C142 1.402(9) . ?
C147 H147 0.95 . ?
C159 C158 1.370(9) . ?
C159 C154 1.400(9) . ?
C159 H159 0.95 . ?
C127 C128 1.382(10) . ?
C127 C126 1.388(9) . ?
C127 H127 0.95 . ?
C146 C145 1.380(10) . ?
C146 H146 0.95 . ?
C125 C126 1.381(9) . ?
C125 C124 1.399(9) . ?
C125 H125 0.95 . ?
C129 C124 1.369(9) . ?
C129 C128 1.385(9) . ?
C129 H129 0.95 . ?
C3L H3L 0.95 . ?
C126 H126 0.95 . ?
C1L H1L 0.95 . ?
C101 C100 1.382(9) . ?
C101 H101 0.95 . ?
C130 C135 1.369(9) . ?
C130 C131 1.384(10) . ?
C108 C107 1.375(10) . ?
C108 C109 1.377(10) . ?
C108 H108 0.95 . ?
C120 C121 1.361(10) . ?
C120 C119 1.394(10) . ?
C120 H120 0.95 . ?
C145 C144 1.379(10) . ?
C145 H145 0.95 . ?
C123 C118 1.371(10) . ?
C123 C122 1.398(10) . ?
C123 H123 0.95 . ?
C133 C132 1.351(10) . ?
C133 C134 1.368(10) . ?
C133 H133 0.95 . ?
C100 C105 1.402(9) . ?
C137 C138 1.380(9) . ?
C137 H137 0.95 . ?
C154 C155 1.398(9) . ?
C8L H8L 0.95 . ?
C107 C106 1.397(9) . ?
C107 H107 0.95 . ?
C140 C139 1.380(10) . ?
C140 H140 0.95 . ?
C105 C104 1.376(10) . ?
C105 H105 0.95 . ?
C144 H144 0.95 . ?
C138 C139 1.401(10) . ?
C138 H138 0.95 . ?
C113 C112 1.390(10) . ?
C113 C114 1.399(10) . ?
C113 H113 0.95 . ?
C119 C118 1.391(10) . ?
C119 H119 0.95 . ?
C157 C156 1.386(10) . ?
C157 C158 1.387(9) . ?
C157 H157 0.95 . ?
C128 H128 0.95 . ?
C132 C131 1.389(10) . ?
C132 H132 0.95 . ?
C167 C168 1.367(10) . ?
C167 C166 1.400(10) . ?
C167 H167 0.95 . ?
C121 C122 1.384(11) . ?
C121 H121 0.95 . ?
C131 H131 0.95 . ?
C106 C111 1.385(9) . ?
C104 C103 1.387(10) . ?
C104 H104 0.95 . ?
C166 C171 1.390(10) . ?
C103 H103 0.95 . ?
C139 H139 0.95 . ?
C110 C109 1.387(10) . ?
C110 C111 1.397(10) . ?
C110 H110 0.95 . ?
C171 C170 1.373(10) . ?
C171 H171 0.95 . ?
C160 C165 1.374(10) . ?
C160 C161 1.379(10) . ?
C112 C117 1.373(10) . ?
C148 C149 1.387(10) . ?
C148 C153 1.396(10) . ?
C111 H111 0.95 . ?
C158 H158 0.95 . ?
C168 C169 1.379(11) . ?
C168 H168 0.95 . ?
C165 C164 1.388(11) . ?
C165 H165 0.95 . ?
C169 C170 1.373(11) . ?
C169 H169 0.95 . ?
C109 H109 0.95 . ?
C155 C156 1.376(10) . ?
C155 H155 0.95 . ?
C153 C152 1.366(10) . ?
C153 H153 0.95 . ?
C149 C150 1.385(11) . ?
C149 H149 0.95 . ?
C156 H156 0.95 . ?
C135 C134 1.374(10) . ?
C135 H135 0.95 . ?
C114 C115 1.393(12) . ?
C114 H114 0.95 . ?
C122 H122 0.95 . ?
C117 C116 1.373(11) . ?
C117 H117 0.95 . ?
C170 H170 0.95 . ?
C134 H134 0.95 . ?
C115 C116 1.374(13) . ?
C115 H115 0.95 . ?
C152 C151 1.392(10) . ?
C152 H152 0.95 . ?
C116 H116 0.95 . ?
C151 C150 1.365(11) . ?
C151 H151 0.95 . ?
C161 C162 1.372(12) . ?
C161 H161 0.95 . ?
C150 H150 0.95 . ?
C162 C163 1.361(14) . ?
C162 H162 0.95 . ?
C163 C164 1.379(13) . ?
C163 H163 0.95 . ?
C164 H164 0.95 . ?
P4 C190 1.782(15) . ?
P4 C178 1.786(13) . ?
P4 C172 1.790(11) . ?
P4 C184 1.798(12) . ?
C172 C173 1.360(15) . ?
C172 C177 1.412(15) . ?
C173 C174 1.343(18) . ?
C173 H173 0.95 . ?
C174 C175 1.360(17) . ?
C174 H174 0.95 . ?
C175 C176 1.387(17) . ?
C175 H175 0.95 . ?
C176 C177 1.319(17) . ?
C176 H176 0.95 . ?
C177 H177 0.95 . ?
C178 C183 1.385(18) . ?
C178 C179 1.391(13) . ?
C179 C180 1.410(15) . ?
C179 H179 0.95 . ?
C180 C181 1.35(3) . ?
C180 H180 0.95 . ?
C181 C182 1.40(2) . ?
C181 H181 0.95 . ?
C182 C183 1.37(2) . ?
C182 H182 0.95 . ?
C183 H183 0.95 . ?
C184 C185 1.360(18) . ?
C184 C189 1.393(18) . ?
C185 C186 1.43(2) . ?
C185 H185 0.95 . ?
C186 C187 1.32(4) . ?
C186 H186 0.95 . ?
C187 C188 1.37(4) . ?
C187 H187 0.95 . ?
C188 C189 1.400(18) . ?
C188 H188 0.95 . ?
C189 H189 0.95 . ?
C190 C191 1.405(18) . ?
C190 C195 1.411(19) . ?
C191 C192 1.374(17) . ?
C191 H191 0.95 . ?
C192 C193 1.376(18) . ?
C192 H192 0.95 . ?
C193 C194 1.406(19) . ?
C193 H193 0.95 . ?
C194 C195 1.369(15) . ?
C194 H194 0.95 . ?
C195 H195 0.95 . ?
C1S Cl2S 1.761(14) . ?
C1S Cl1S 1.763(14) . ?
C1S H1S1 0.99 . ?
C1S H1S2 0.99 . ?
P5 C214 1.78(3) . ?
P5 C196 1.79(3) . ?
P5 C208 1.79(3) . ?
P5 C202 1.80(3) . ?
C196 C201 1.29(5) . ?
C196 C197 1.39(4) . ?
C201 C200 1.39(5) . ?
C201 H201 0.95 . ?
C197 C198 1.36(4) . ?
C197 H197 0.95 . ?
C200 C199 1.39(2) . ?
C200 H200 0.95 . ?
C199 C198 1.392(19) . ?
C199 H199 0.95 . ?
C198 H198 0.95 . ?
C203 C202 1.39(4) . ?
C203 C204 1.42(4) . ?
C203 H203 0.95 . ?
C204 C205 1.47(9) . ?
C204 H204 0.95 . ?
C206 C205 1.31(10) . ?
C206 C207 1.31(5) . ?
C206 H206 0.95 . ?
C205 H205 0.95 . ?
C202 C207 1.36(4) . ?
C207 H207 0.95 . ?
C210 C209 1.392(19) . ?
C210 C211 1.40(2) . ?
C210 H210 0.95 . ?
C213 C208 1.33(5) . ?
C213 C212 1.394(19) . ?
C213 H213 0.95 . ?
C208 C209 1.34(5) . ?
C211 C212 1.40(2) . ?
C211 H211 0.95 . ?
C209 H209 0.95 . ?
C212 H212 0.95 . ?
C219 C218 1.387(17) . ?
C219 C214 1.395(19) . ?
C219 H219 0.95 . ?
C218 C217 1.387(17) . ?
C218 H218 0.95 . ?
C215 C214 1.389(18) . ?
C215 C216 1.400(17) . ?
C215 H215 0.95 . ?
C217 C216 1.406(19) . ?
C217 H217 0.95 . ?
C216 H216 0.95 . ?
Cl3S C2S 1.69(2) . ?
Cl4S C2S 1.70(2) . ?
C2S H2S1 0.99 . ?
C2S H2S2 0.99 . ?

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 C4 100.2(3) . . ?
N1 Re1 C2 98.5(3) . . ?
C4 Re1 C2 161.2(3) . . ?
N1 Re1 C3 99.0(3) . . ?
C4 Re1 C3 89.0(3) . . ?
C2 Re1 C3 90.4(3) . . ?
N1 Re1 C5 102.2(3) . . ?
C4 Re1 C5 84.5(3) . . ?
C2 Re1 C5 89.3(3) . . ?
C3 Re1 C5 158.6(3) . . ?
N1 Re1 N1L 177.2(2) . . ?
C4 Re1 N1L 81.8(2) . . ?
C2 Re1 N1L 79.7(2) . . ?
C3 Re1 N1L 79.0(2) . . ?
C5 Re1 N1L 79.9(2) . . ?
N6 Re2 C10 97.0(3) . . ?
N6 Re2 C9 99.2(3) . . ?
C10 Re2 C9 91.3(3) . . ?
N6 Re2 C8 99.0(3) . . ?
C10 Re2 C8 164.0(3) . . ?
C9 Re2 C8 86.3(3) . . ?
N6 Re2 C7 99.1(3) . . ?
C10 Re2 C7 89.5(3) . . ?
C9 Re2 C7 161.5(3) . . ?
C8 Re2 C7 87.9(3) . . ?
N6 Re2 N3L 176.3(2) . . ?
C10 Re2 N3L 79.4(2) . . ?
C9 Re2 N3L 82.2(2) . . ?
C8 Re2 N3L 84.6(2) . . ?
C7 Re2 N3L 79.8(2) . . ?
C124 P2 C136 109.3(3) . . ?
C124 P2 C130 109.1(3) . . ?
C136 P2 C130 108.7(3) . . ?
C124 P2 C142 109.4(3) . . ?
C136 P2 C142 111.8(3) . . ?
C130 P2 C142 108.5(3) . . ?
C166 P3 C148 109.9(3) . . ?
C166 P3 C154 110.7(3) . . ?
C148 P3 C154 110.7(3) . . ?
C166 P3 C160 109.9(3) . . ?
C148 P3 C160 107.9(3) . . ?
C154 P3 C160 107.6(3) . . ?
C106 P1 C100 110.4(3) . . ?
C106 P1 C112 112.1(3) . . ?
C100 P1 C112 106.4(3) . . ?
C106 P1 C118 106.4(3) . . ?
C100 P1 C118 115.2(3) . . ?
C112 P1 C118 106.3(3) . . ?
C7L N3L C11L 115.7(6) . . ?
C7L N3L Re2 118.1(4) . . ?
C11L N3L Re2 126.2(4) . . ?
C5L N1L C1L 117.4(6) . . ?
C5L N1L Re1 120.6(5) . . ?
C1L N1L Re1 122.0(4) . . ?
N3L C11L C10L 123.2(7) . . ?
N3L C11L H11L 118.4 . . ?
C10L C11L H11L 118.4 . . ?
N10 C10 Re2 177.0(6) . . ?
N4 C4 Re1 178.3(7) . . ?
C141 C136 C137 119.2(7) . . ?
C141 C136 P2 121.1(5) . . ?
C137 C136 P2 119.5(5) . . ?
C5L C4L C3L 119.8(6) . . ?
C5L C4L C6L 118.1(7) . . ?
C3L C4L C6L 122.0(6) . . ?
N5 C5 Re1 176.5(6) . . ?
N2 C2 Re1 178.3(7) . . ?
C8L C9L C10L 119.3(7) . . ?
C8L C9L H9L 120.4 . . ?
C10L C9L H9L 120.4 . . ?
C140 C141 C136 120.9(7) . . ?
C140 C141 H141 119.6 . . ?
C136 C141 H141 119.6 . . ?
N2L C6L C4L 177.5(8) . . ?
N8 C8 Re2 177.5(7) . . ?
C3L C2L C1L 119.3(7) . . ?
C3L C2L H2L 120.4 . . ?
C1L C2L H2L 120.4 . . ?
N1L C5L C4L 122.3(7) . . ?
N1L C5L H5L 118.8 . . ?
C4L C5L H5L 118.8 . . ?
C9L C10L C11L 118.8(7) . . ?
C9L C10L C12L 119.2(6) . . ?
C11L C10L C12L 122.0(7) . . ?
N3L C7L C8L 124.6(7) . . ?
N3L C7L H7L 117.7 . . ?
C8L C7L H7L 117.7 . . ?
C144 C143 C142 119.6(7) . . ?
C144 C143 H143 120.2 . . ?
C142 C143 H143 120.2 . . ?
N4L C12L C10L 176.0(8) . . ?
C103 C102 C101 120.7(7) . . ?
C103 C102 H102 119.6 . . ?
C101 C102 H102 119.6 . . ?
N7 C7 Re2 178.7(6) . . ?
C146 C147 C142 119.8(6) . . ?
C146 C147 H147 120.1 . . ?
C142 C147 H147 120.1 . . ?
C158 C159 C154 120.6(7) . . ?
C158 C159 H159 119.7 . . ?
C154 C159 H159 119.7 . . ?
C128 C127 C126 120.6(7) . . ?
C128 C127 H127 119.7 . . ?
C126 C127 H127 119.7 . . ?
N9 C9 Re2 178.2(7) . . ?
N3 C3 Re1 177.9(7) . . ?
C145 C146 C147 119.6(7) . . ?
C145 C146 H146 120.2 . . ?
C147 C146 H146 120.2 . . ?
C126 C125 C124 120.6(6) . . ?
C126 C125 H125 119.7 . . ?
C124 C125 H125 119.7 . . ?
C124 C129 C128 120.2(7) . . ?
C124 C129 H129 119.9 . . ?
C128 C129 H129 119.9 . . ?
C2L C3L C4L 118.2(7) . . ?
C2L C3L H3L 120.9 . . ?
C4L C3L H3L 120.9 . . ?
C125 C126 C127 118.9(7) . . ?
C125 C126 H126 120.5 . . ?
C127 C126 H126 120.5 . . ?
N1L C1L C2L 123.0(7) . . ?
N1L C1L H1L 118.5 . . ?
C2L C1L H1L 118.5 . . ?
C143 C142 C147 119.7(6) . . ?
C143 C142 P2 120.3(5) . . ?
C147 C142 P2 119.9(5) . . ?
C100 C101 C102 119.0(7) . . ?
C100 C101 H101 120.5 . . ?
C102 C101 H101 120.5 . . ?
C135 C130 C131 119.7(7) . . ?
C135 C130 P2 120.3(5) . . ?
C131 C130 P2 119.9(5) . . ?
C107 C108 C109 120.8(7) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
C121 C120 C119 119.8(7) . . ?
C121 C120 H120 120.1 . . ?
C119 C120 H120 120.1 . . ?
C144 C145 C146 120.7(7) . . ?
C144 C145 H145 119.6 . . ?
C146 C145 H145 119.6 . . ?
C118 C123 C122 119.3(7) . . ?
C118 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
C132 C133 C134 120.1(7) . . ?
C132 C133 H133 119.9 . . ?
C134 C133 H133 119.9 . . ?
C101 C100 C105 120.7(7) . . ?
C101 C100 P1 120.4(5) . . ?
C105 C100 P1 117.7(5) . . ?
C138 C137 C136 120.2(7) . . ?
C138 C137 H137 119.9 . . ?
C136 C137 H137 119.9 . . ?
C155 C154 C159 118.8(6) . . ?
C155 C154 P3 118.5(5) . . ?
C159 C154 P3 122.7(5) . . ?
C9L C8L C7L 118.4(7) . . ?
C9L C8L H8L 120.8 . . ?
C7L C8L H8L 120.8 . . ?
C108 C107 C106 119.4(7) . . ?
C108 C107 H107 120.3 . . ?
C106 C107 H107 120.3 . . ?
C141 C140 C139 119.7(7) . . ?
C141 C140 H140 120.1 . . ?
C139 C140 H140 120.1 . . ?
C104 C105 C100 119.3(7) . . ?
C104 C105 H105 120.4 . . ?
C100 C105 H105 120.4 . . ?
C143 C144 C145 120.5(7) . . ?
C143 C144 H144 119.7 . . ?
C145 C144 H144 119.7 . . ?
C129 C124 C125 119.7(6) . . ?
C129 C124 P2 120.5(5) . . ?
C125 C124 P2 119.8(5) . . ?
C137 C138 C139 119.3(7) . . ?
C137 C138 H138 120.3 . . ?
C139 C138 H138 120.3 . . ?
C112 C113 C114 120.9(8) . . ?
C112 C113 H113 119.6 . . ?
C114 C113 H113 119.6 . . ?
C118 C119 C120 119.4(7) . . ?
C118 C119 H119 120.3 . . ?
C120 C119 H119 120.3 . . ?
C156 C157 C158 120.6(7) . . ?
C156 C157 H157 119.7 . . ?
C158 C157 H157 119.7 . . ?
C123 C118 C119 120.8(7) . . ?
C123 C118 P1 120.1(6) . . ?
C119 C118 P1 118.9(5) . . ?
C127 C128 C129 119.9(7) . . ?
C127 C128 H128 120 . . ?
C129 C128 H128 120 . . ?
C133 C132 C131 120.7(7) . . ?
C133 C132 H132 119.7 . . ?
C131 C132 H132 119.7 . . ?
C168 C167 C166 121.5(7) . . ?
C168 C167 H167 119.2 . . ?
C166 C167 H167 119.2 . . ?
C120 C121 C122 120.9(8) . . ?
C120 C121 H121 119.5 . . ?
C122 C121 H121 119.5 . . ?
C130 C131 C132 119.1(7) . . ?
C130 C131 H131 120.4 . . ?
C132 C131 H131 120.4 . . ?
C111 C106 C107 120.6(7) . . ?
C111 C106 P1 119.3(5) . . ?
C107 C106 P1 119.6(5) . . ?
C105 C104 C103 120.6(7) . . ?
C105 C104 H104 119.7 . . ?
C103 C104 H104 119.7 . . ?
C171 C166 C167 118.2(7) . . ?
C171 C166 P3 121.4(6) . . ?
C167 C166 P3 120.4(6) . . ?
C102 C103 C104 119.7(7) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C140 C139 C138 120.7(7) . . ?
C140 C139 H139 119.7 . . ?
C138 C139 H139 119.7 . . ?
C109 C110 C111 120.2(7) . . ?
C109 C110 H110 119.9 . . ?
C111 C110 H110 119.9 . . ?
C170 C171 C166 120.2(8) . . ?
C170 C171 H171 119.9 . . ?
C166 C171 H171 119.9 . . ?
C165 C160 C161 121.2(8) . . ?
C165 C160 P3 119.0(6) . . ?
C161 C160 P3 119.8(6) . . ?
C117 C112 C113 119.1(7) . . ?
C117 C112 P1 121.0(6) . . ?
C113 C112 P1 119.9(6) . . ?
C149 C148 C153 118.1(7) . . ?
C149 C148 P3 120.4(6) . . ?
C153 C148 P3 121.5(6) . . ?
C106 C111 C110 119.0(7) . . ?
C106 C111 H111 120.5 . . ?
C110 C111 H111 120.5 . . ?
C159 C158 C157 119.7(7) . . ?
C159 C158 H158 120.1 . . ?
C157 C158 H158 120.1 . . ?
C167 C168 C169 119.0(8) . . ?
C167 C168 H168 120.5 . . ?
C169 C168 H168 120.5 . . ?
C160 C165 C164 119.4(9) . . ?
C160 C165 H165 120.3 . . ?
C164 C165 H165 120.3 . . ?
C170 C169 C168 120.6(7) . . ?
C170 C169 H169 119.7 . . ?
C168 C169 H169 119.7 . . ?
C108 C109 C110 120.0(7) . . ?
C108 C109 H109 120 . . ?
C110 C109 H109 120 . . ?
C156 C155 C154 120.6(7) . . ?
C156 C155 H155 119.7 . . ?
C154 C155 H155 119.7 . . ?
C152 C153 C148 121.3(7) . . ?
C152 C153 H153 119.3 . . ?
C148 C153 H153 119.3 . . ?
C150 C149 C148 120.9(7) . . ?
C150 C149 H149 119.5 . . ?
C148 C149 H149 119.5 . . ?
C155 C156 C157 119.6(7) . . ?
C155 C156 H156 120.2 . . ?
C157 C156 H156 120.2 . . ?
C130 C135 C134 120.3(7) . . ?
C130 C135 H135 119.9 . . ?
C134 C135 H135 119.9 . . ?
C115 C114 C113 117.9(9) . . ?
C115 C114 H114 121 . . ?
C113 C114 H114 121 . . ?
C121 C122 C123 119.7(7) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C112 C117 C116 121.3(8) . . ?
C112 C117 H117 119.4 . . ?
C116 C117 H117 119.4 . . ?
C169 C170 C171 120.4(8) . . ?
C169 C170 H170 119.8 . . ?
C171 C170 H170 119.8 . . ?
C133 C134 C135 120.2(7) . . ?
C133 C134 H134 119.9 . . ?
C135 C134 H134 119.9 . . ?
C116 C115 C114 121.3(8) . . ?
C116 C115 H115 119.4 . . ?
C114 C115 H115 119.4 . . ?
C153 C152 C151 119.3(7) . . ?
C153 C152 H152 120.3 . . ?
C151 C152 H152 120.3 . . ?
C117 C116 C115 119.6(9) . . ?
C117 C116 H116 120.2 . . ?
C115 C116 H116 120.2 . . ?
C150 C151 C152 120.7(8) . . ?
C150 C151 H151 119.7 . . ?
C152 C151 H151 119.7 . . ?
C162 C161 C160 118.6(9) . . ?
C162 C161 H161 120.7 . . ?
C160 C161 H161 120.7 . . ?
C151 C150 C149 119.7(8) . . ?
C151 C150 H150 120.2 . . ?
C149 C150 H150 120.2 . . ?
C163 C162 C161 121.1(9) . . ?
C163 C162 H162 119.5 . . ?
C161 C162 H162 119.5 . . ?
C162 C163 C164 120.5(9) . . ?
C162 C163 H163 119.7 . . ?
C164 C163 H163 119.7 . . ?
C163 C164 C165 119.2(10) . . ?
C163 C164 H164 120.4 . . ?
C165 C164 H164 120.4 . . ?
C190 P4 C178 109.5(7) . . ?
C190 P4 C172 108.0(6) . . ?
C178 P4 C172 111.2(5) . . ?
C190 P4 C184 111.4(6) . . ?
C178 P4 C184 109.1(6) . . ?
C172 P4 C184 107.7(6) . . ?
C173 C172 C177 117.2(11) . . ?
C173 C172 P4 121.6(9) . . ?
C177 C172 P4 121.1(9) . . ?
C174 C173 C172 122.7(13) . . ?
C174 C173 H173 118.7 . . ?
C172 C173 H173 118.7 . . ?
C173 C174 C175 119.5(14) . . ?
C173 C174 H174 120.2 . . ?
C175 C174 H174 120.2 . . ?
C174 C175 C176 119.2(13) . . ?
C174 C175 H175 120.4 . . ?
C176 C175 H175 120.4 . . ?
C177 C176 C175 121.1(12) . . ?
C177 C176 H176 119.4 . . ?
C175 C176 H176 119.4 . . ?
C176 C177 C172 120.3(12) . . ?
C176 C177 H177 119.9 . . ?
C172 C177 H177 119.9 . . ?
C183 C178 C179 118.4(13) . . ?
C183 C178 P4 121.0(10) . . ?
C179 C178 P4 120.4(11) . . ?
C178 C179 C180 120.5(13) . . ?
C178 C179 H179 119.7 . . ?
C180 C179 H179 119.7 . . ?
C181 C180 C179 120.4(14) . . ?
C181 C180 H180 119.8 . . ?
C179 C180 H180 119.8 . . ?
C180 C181 C182 118.5(16) . . ?
C180 C181 H181 120.7 . . ?
C182 C181 H181 120.7 . . ?
C183 C182 C181 121.6(16) . . ?
C183 C182 H182 119.2 . . ?
C181 C182 H182 119.2 . . ?
C182 C183 C178 120.5(14) . . ?
C182 C183 H183 119.8 . . ?
C178 C183 H183 119.8 . . ?
C185 C184 C189 119.8(13) . . ?
C185 C184 P4 121.2(12) . . ?
C189 C184 P4 119.0(10) . . ?
C184 C185 C186 119.2(17) . . ?
C184 C185 H185 120.4 . . ?
C186 C185 H185 120.4 . . ?
C187 C186 C185 120(2) . . ?
C187 C186 H186 120.2 . . ?
C185 C186 H186 120.2 . . ?
C186 C187 C188 123(2) . . ?
C186 C187 H187 118.5 . . ?
C188 C187 H187 118.5 . . ?
C187 C188 C189 117.8(18) . . ?
C187 C188 H188 121.1 . . ?
C189 C188 H188 121.1 . . ?
C184 C189 C188 120.5(14) . . ?
C184 C189 H189 119.8 . . ?
C188 C189 H189 119.8 . . ?
C191 C190 C195 119.5(12) . . ?
C191 C190 P4 121.7(10) . . ?
C195 C190 P4 118.6(10) . . ?
C192 C191 C190 118.4(12) . . ?
C192 C191 H191 120.8 . . ?
C190 C191 H191 120.8 . . ?
C191 C192 C193 122.5(13) . . ?
C191 C192 H192 118.8 . . ?
C193 C192 H192 118.8 . . ?
C192 C193 C194 119.4(13) . . ?
C192 C193 H193 120.3 . . ?
C194 C193 H193 120.3 . . ?
C195 C194 C193 119.5(11) . . ?
C195 C194 H194 120.3 . . ?
C193 C194 H194 120.3 . . ?
C194 C195 C190 120.7(11) . . ?
C194 C195 H195 119.7 . . ?
C190 C195 H195 119.7 . . ?
Cl2S C1S Cl1S 111.6(7) . . ?
Cl2S C1S H1S1 109.3 . . ?
Cl1S C1S H1S1 109.3 . . ?
Cl2S C1S H1S2 109.3 . . ?
Cl1S C1S H1S2 109.3 . . ?
H1S1 C1S H1S2 108 . . ?
C214 P5 C196 107.8(11) . . ?
C214 P5 C208 113.1(13) . . ?
C196 P5 C208 109.1(13) . . ?
C214 P5 C202 109.3(10) . . ?
C196 P5 C202 110.8(12) . . ?
C208 P5 C202 106.8(13) . . ?
C201 C196 C197 117(3) . . ?
C201 C196 P5 122(3) . . ?
C197 C196 P5 120(2) . . ?
C196 C201 C200 124(4) . . ?
C196 C201 H201 118.2 . . ?
C200 C201 H201 118.2 . . ?
C198 C197 C196 124(3) . . ?
C198 C197 H197 118 . . ?
C196 C197 H197 118 . . ?
C201 C200 C199 118(3) . . ?
C201 C200 H200 121.1 . . ?
C199 C200 H200 121.1 . . ?
C198 C199 C200 120(3) . . ?
C198 C199 H199 119.9 . . ?
C200 C199 H199 119.9 . . ?
C197 C198 C199 116(3) . . ?
C197 C198 H198 122.1 . . ?
C199 C198 H198 122.1 . . ?
C202 C203 C204 119(3) . . ?
C202 C203 H203 120.3 . . ?
C204 C203 H203 120.3 . . ?
C203 C204 C205 117(5) . . ?
C203 C204 H204 121.5 . . ?
C205 C204 H204 121.5 . . ?
C205 C206 C207 122(5) . . ?
C205 C206 H206 119.2 . . ?
C207 C206 H206 119.2 . . ?
C206 C205 C204 119(8) . . ?
C206 C205 H205 120.4 . . ?
C204 C205 H205 120.4 . . ?
C207 C202 C203 118(3) . . ?
C207 C202 P5 122(2) . . ?
C203 C202 P5 120(2) . . ?
C206 C207 C202 125(3) . . ?
C206 C207 H207 117.7 . . ?
C202 C207 H207 117.7 . . ?
C209 C210 C211 113(3) . . ?
C209 C210 H210 123.5 . . ?
C211 C210 H210 123.5 . . ?
C208 C213 C212 121(3) . . ?
C208 C213 H213 119.6 . . ?
C212 C213 H213 119.6 . . ?
C213 C208 C209 119(3) . . ?
C213 C208 P5 120(3) . . ?
C209 C208 P5 121(2) . . ?
C210 C211 C212 122(4) . . ?
C210 C211 H211 119.1 . . ?
C212 C211 H211 119.1 . . ?
C208 C209 C210 127(3) . . ?
C208 C209 H209 116.6 . . ?
C210 C209 H209 116.6 . . ?
C213 C212 C211 119(4) . . ?
C213 C212 H212 120.6 . . ?
C211 C212 H212 120.6 . . ?
C218 C219 C214 120.1(19) . . ?
C218 C219 H219 119.9 . . ?
C214 C219 H219 119.9 . . ?
C217 C218 C219 119.9(17) . . ?
C217 C218 H218 120 . . ?
C219 C218 H218 120 . . ?
C214 C215 C216 120(2) . . ?
C214 C215 H215 119.8 . . ?
C216 C215 H215 119.8 . . ?
C215 C214 C219 120(2) . . ?
C215 C214 P5 123.0(18) . . ?
C219 C214 P5 116.8(16) . . ?
C218 C217 C216 120.6(17) . . ?
C218 C217 H217 119.7 . . ?
C216 C217 H217 119.7 . . ?
C215 C216 C217 118.8(16) . . ?
C215 C216 H216 120.6 . . ?
C217 C216 H216 120.6 . . ?
Cl3S C2S Cl4S 113(2) . . ?
Cl3S C2S H2S1 108.9 . . ?
Cl4S C2S H2S1 108.9 . . ?
Cl3S C2S H2S2 108.9 . . ?
Cl4S C2S H2S2 108.9 . . ?
H2S1 C2S H2S2 107.7 . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Re-3pca
_database_code_depnum_ccdc_archive 'CCDC 2391991'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-04-10 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2024-01-16T18:28:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C24 H20 P), C10 H5 N6 O2 Re, C H4 O'
_chemical_formula_sum            'C59 H49 N6 O3 P2 Re'
_chemical_formula_weight         1138.19
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P c'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_Int_Tables_number      7
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   8.3360(7)
_cell_length_b                   14.4518(13)
_cell_length_c                   21.376(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.822(3)
_cell_angle_gamma                90
_cell_volume                     2573.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    33089
_cell_measurement_theta_min      2.371
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1148

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_av_unetI/netI     0.0834
_diffrn_reflns_number            33089
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.371
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.951
_reflns_Friedel_fraction_full    0.904
_reflns_Friedel_fraction_max     0.904
_reflns_Friedel_coverage         0.902
_reflns_number_total             8641
_reflns_number_gt                8028
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8641
_refine_ls_number_parameters     644
_refine_ls_number_restraints     45
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.042
_refine_ls_R_factor_gt           0.0379
_refine_ls_wR_factor_ref         0.0724
_refine_ls_wR_factor_gt          0.07
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_restrained_S_all      0.968
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 3317 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(6)
_refine_diff_density_max         1.076
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.097

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.81254(3) 0.19883(2) 0.50838(2) 0.01544(9) Uani 1 1 d . . . . .
P1 P 0.3485(3) 0.32431(16) 0.17227(12) 0.0208(5) Uani 1 1 d . . . . .
P2 P 0.4108(3) 0.74329(16) 0.34630(11) 0.0182(5) Uani 1 1 d . . . . .
N4 N 0.7143(9) -0.0076(5) 0.4595(4) 0.0269(19) Uani 1 1 d . . . . .
C116 C 0.4752(12) 0.5888(7) 0.1363(5) 0.026(2) Uani 1 1 d . . . . .
H116 H 0.42501 0.647831 0.135123 0.031 Uiso 1 1 calc R U . . .
C111 C 0.1349(12) 0.3776(8) 0.0749(5) 0.027(3) Uani 1 1 d . . . . .
H111 H 0.183806 0.436898 0.077682 0.032 Uiso 1 1 calc R U . . .
N2 N 1.0039(9) 0.3930(5) 0.5378(4) 0.028(2) Uani 1 1 d . . . . .
C121 C 0.1177(14) 0.3641(7) 0.3614(5) 0.034(3) Uani 1 1 d . U . . .
H121 H 0.070736 0.372023 0.400916 0.041 Uiso 1 1 calc R U . . .
C101 C 0.5185(13) 0.1855(7) 0.1169(5) 0.026(3) Uani 1 1 d . . . . .
H101 H 0.456966 0.200964 0.080175 0.031 Uiso 1 1 calc R U . . .
C127 C 0.6185(13) 0.4970(7) 0.4558(5) 0.039(3) Uani 1 1 d . . . . .
H127 H 0.658628 0.443688 0.477111 0.046 Uiso 1 1 calc R U . . .
C115 C 0.6324(11) 0.5789(7) 0.1190(4) 0.027(2) Uani 1 1 d . . . . .
H115 H 0.690433 0.632041 0.106506 0.033 Uiso 1 1 calc R U . . .
N5 N 0.6827(9) 0.2847(6) 0.3755(4) 0.0263(19) Uani 1 1 d . . . . .
N1 N 0.6559(9) 0.2191(5) 0.5514(3) 0.0222(18) Uani 1 1 d . . . . .
C4 C 0.7493(10) 0.0670(6) 0.4753(4) 0.018(2) Uani 1 1 d . U . . .
C100 C 0.4849(11) 0.2293(6) 0.1743(4) 0.021(2) Uani 1 1 d . . . . .
C124 C 0.4987(11) 0.6513(6) 0.3924(4) 0.021(2) Uani 1 1 d . . . . .
C143 C 0.3902(11) 0.8604(6) 0.4475(4) 0.023(2) Uani 1 1 d . . . . .
H143 H 0.499173 0.844797 0.456499 0.028 Uiso 1 1 calc R U . . .
C2 C 0.9367(11) 0.3241(7) 0.5272(4) 0.023(2) Uani 1 1 d . . . . .
C1L C 1.2030(10) 0.1879(6) 0.4750(4) 0.019(2) Uani 1 1 d . . . . .
H1L H 1.206254 0.213568 0.515922 0.023 Uiso 1 1 calc R U . . .
C131 C 0.1870(11) 0.6135(6) 0.3048(4) 0.023(2) Uani 1 1 d . . . . .
H131 H 0.213356 0.580131 0.341983 0.027 Uiso 1 1 calc R U . . .
N3 N 1.0274(9) 0.0821(6) 0.6100(4) 0.028(2) Uani 1 1 d . . . . .
C118 C 0.2580(12) 0.3411(6) 0.2463(4) 0.024(2) Uani 1 1 d . . . . .
C145 C 0.1529(12) 0.9438(6) 0.4726(4) 0.027(2) Uani 1 1 d . . . . .
H145 H 0.099255 0.986071 0.49883 0.032 Uiso 1 1 calc R U . . .
C139 C 0.8161(11) 0.8797(7) 0.2423(4) 0.025(2) Uani 1 1 d . . . . .
H139 H 0.903576 0.90646 0.221332 0.03 Uiso 1 1 calc R U . . .
C107 C 0.1235(11) 0.2184(7) 0.1074(5) 0.030(2) Uani 1 1 d . . . . .
H107 H 0.164461 0.168687 0.132188 0.036 Uiso 1 1 calc R U . . .
C130 C 0.2686(11) 0.6952(6) 0.2913(4) 0.019(2) Uani 1 1 d . . . . .
C142 C 0.3080(11) 0.8208(6) 0.3965(4) 0.018(2) Uani 1 1 d . . . . .
C134 C 0.1131(11) 0.7075(6) 0.1950(4) 0.023(2) Uani 1 1 d . . . . .
H134 H 0.087584 0.739322 0.157071 0.028 Uiso 1 1 calc R U . . .
C113 C 0.6226(11) 0.4162(6) 0.1365(4) 0.022(2) Uani 1 1 d . . . . .
H113 H 0.672486 0.357123 0.136107 0.026 Uiso 1 1 calc R U . . .
C114 C 0.7075(11) 0.4936(6) 0.1193(4) 0.019(2) Uani 1 1 d . . . . .
H114 H 0.816242 0.488315 0.107787 0.023 Uiso 1 1 calc R U . . .
C3 C 0.9510(10) 0.1262(6) 0.5753(4) 0.016(2) Uani 1 1 d . . . . .
C106 C 0.1915(12) 0.3058(7) 0.1134(5) 0.026(2) Uani 1 1 d . . . . .
C102 C 0.6390(11) 0.1209(7) 0.1136(5) 0.028(2) Uani 1 1 d . . . . .
H102 H 0.658977 0.089997 0.075433 0.034 Uiso 1 1 calc R U . . .
C105 C 0.5766(12) 0.2084(6) 0.2271(5) 0.028(2) Uani 1 1 d . . . . .
H105 H 0.554966 0.237276 0.265821 0.034 Uiso 1 1 calc R U . . .
C123 C 0.3473(12) 0.3726(6) 0.2973(5) 0.029(2) Uani 1 1 d . U . . .
H123 H 0.457531 0.387266 0.29293 0.035 Uiso 1 1 calc R U . . .
C137 C 0.6196(10) 0.7600(6) 0.2501(4) 0.021(2) Uani 1 1 d . . . . .
H137 H 0.572152 0.704372 0.234645 0.025 Uiso 1 1 calc R U . . .
C119 C 0.0952(11) 0.3197(6) 0.2532(5) 0.027(2) Uani 1 1 d . U . . .
H119 H 0.033073 0.296075 0.218753 0.032 Uiso 1 1 calc R U . . .
C120 C 0.0254(13) 0.3334(6) 0.3106(5) 0.034(3) Uani 1 1 d . . . . .
H120 H -0.085815 0.321668 0.314952 0.041 Uiso 1 1 calc R U . . .
C140 C 0.7604(11) 0.9213(7) 0.2965(5) 0.030(2) Uani 1 1 d . . . . .
H140 H 0.809359 0.976417 0.312084 0.036 Uiso 1 1 calc R U . . .
C122 C 0.2785(13) 0.3831(7) 0.3542(5) 0.034(3) Uani 1 1 d . U . . .
H122 H 0.342065 0.403719 0.389187 0.041 Uiso 1 1 calc R U . . .
C2L C 1.3449(11) 0.1708(6) 0.4473(4) 0.024(2) Uani 1 1 d . . . . .
H2L H 1.443802 0.185054 0.468419 0.028 Uiso 1 1 calc R U . . .
C135 C 0.2269(11) 0.7431(6) 0.2358(4) 0.022(2) Uani 1 1 d . . . . .
H135 H 0.277739 0.800092 0.226673 0.026 Uiso 1 1 calc R U . . .
C112 C 0.4636(11) 0.4244(6) 0.1545(4) 0.019(2) Uani 1 1 d . . . . .
C136 C 0.5635(10) 0.8016(6) 0.3040(4) 0.020(2) Uani 1 1 d . . . . .
C104 C 0.6998(12) 0.1455(7) 0.2233(5) 0.032(2) Uani 1 1 d . . . . .
H104 H 0.764018 0.132099 0.259739 0.039 Uiso 1 1 calc R U . . .
C141 C 0.6329(10) 0.8820(6) 0.3277(4) 0.023(2) Uani 1 1 d . . . . .
H141 H 0.594269 0.909765 0.36463 0.027 Uiso 1 1 calc R U . . .
C138 C 0.7453(11) 0.8006(7) 0.2192(4) 0.025(2) Uani 1 1 d . . . . .
H138 H 0.782571 0.773468 0.181866 0.03 Uiso 1 1 calc R U . . .
C5 C 0.7292(10) 0.2554(6) 0.4227(4) 0.020(2) Uani 1 1 d . . . . .
C147 C 0.1492(12) 0.8416(7) 0.3835(5) 0.020(2) Uani 1 1 d . . . . .
H147 H 0.09369 0.814079 0.348792 0.024 Uiso 1 1 calc R U . . .
C126 C 0.6913(13) 0.5278(7) 0.4033(5) 0.036(3) Uani 1 1 d . . . . .
H126 H 0.78309 0.496309 0.388973 0.043 Uiso 1 1 calc R U . . .
C117 C 0.3934(11) 0.5128(6) 0.1549(4) 0.022(2) Uani 1 1 d . . . . .
H117 H 0.286699 0.519648 0.168563 0.026 Uiso 1 1 calc R U . . .
N1L N 1.0585(9) 0.1705(5) 0.4477(3) 0.0166(16) Uani 1 1 d . . . . .
C129 C 0.4235(13) 0.6209(8) 0.4459(5) 0.027(3) Uani 1 1 d . . . . .
H129 H 0.331501 0.651858 0.460607 0.033 Uiso 1 1 calc R U . . .
C109 C -0.0600(13) 0.2756(8) 0.0282(5) 0.043(3) Uani 1 1 d . . . . .
H109 H -0.14671 0.264976 -0.0008 0.052 Uiso 1 1 calc R U . . .
C110 C 0.0090(12) 0.3630(8) 0.0329(5) 0.035(3) Uani 1 1 d . . . . .
H110 H -0.030576 0.412274 0.007336 0.043 Uiso 1 1 calc R U . . .
C128 C 0.4875(12) 0.5429(7) 0.4779(4) 0.031(2) Uani 1 1 d . . . . .
H128 H 0.439293 0.521932 0.515018 0.037 Uiso 1 1 calc R U . . .
C146 C 0.0710(12) 0.9037(7) 0.4221(5) 0.028(2) Uani 1 1 d . . . . .
H146 H -0.038644 0.918486 0.413793 0.034 Uiso 1 1 calc R U . . .
C132 C 0.0679(11) 0.5810(7) 0.2640(5) 0.028(2) Uani 1 1 d . . . . .
H132 H 0.008218 0.527434 0.274278 0.034 Uiso 1 1 calc R U . . .
C125 C 0.6330(12) 0.6044(7) 0.3707(5) 0.031(2) Uani 1 1 d . . . . .
H125 H 0.683821 0.624865 0.334038 0.037 Uiso 1 1 calc R U . . .
C103 C 0.7321(12) 0.1015(7) 0.1681(5) 0.035(3) Uani 1 1 d . . . . .
H103 H 0.81739 0.058009 0.166664 0.042 Uiso 1 1 calc R U . . .
C133 C 0.0358(12) 0.6266(7) 0.2082(5) 0.032(2) Uani 1 1 d . . . . .
H133 H -0.04042 0.601702 0.178759 0.038 Uiso 1 1 calc R U . . .
C144 C 0.3117(12) 0.9227(6) 0.4848(4) 0.025(2) Uani 1 1 d . . . . .
H144 H 0.367702 0.951024 0.5191 0.029 Uiso 1 1 calc R U . . .
C108 C -0.0022(13) 0.2035(8) 0.0659(5) 0.039(3) Uani 1 1 d . . . . .
H108 H -0.050236 0.144032 0.062778 0.047 Uiso 1 1 calc R U . . .
C5L C 1.0569(10) 0.1340(6) 0.3898(4) 0.0167(19) Uani 1 1 d . . . . .
H5 H 0.956002 0.121908 0.369489 0.02 Uiso 1 1 calc R U . . .
O1L O 1.0573(8) 0.0638(5) 0.2652(3) 0.0295(16) Uani 1 1 d . . . . .
O2L O 1.3224(8) 0.0464(6) 0.2738(3) 0.0340(18) Uani 1 1 d D U . . .
C6L C 1.1826(11) 0.0725(6) 0.2946(4) 0.021(2) Uani 1 1 d . . . . .
C4L C 1.1945(11) 0.1130(6) 0.3583(4) 0.017(2) Uani 1 1 d . . . . .
C1S C 1.4193(12) 0.0790(7) 0.6347(5) 0.028(3) Uani 1 1 d . . . . .
H1S1 H 1.378604 0.142505 0.637017 0.034 Uiso 1 1 calc R U . . .
H1S2 H 1.435884 0.062721 0.590856 0.034 Uiso 1 1 calc R U . . .
H1S3 H 1.521357 0.074393 0.658494 0.034 Uiso 1 1 calc R U . . .
C3L C 1.3432(11) 0.1325(6) 0.3880(4) 0.022(2) Uani 1 1 d . . . . .
H3L H 1.440597 0.119691 0.36784 0.027 Uiso 1 1 calc R U . . .
O1S O 1.3062(8) 0.0174(5) 0.6603(3) 0.044(2) Uani 1 1 d . U . . .
H1S H 1.213363 0.039118 0.654947 0.053 Uiso 1 1 calc R U . . .
H1 H 1.320(13) 0.012(6) 0.244(3) 0.03(3) Uiso 1 1 d D . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.647(8) . ?
Re1 C3 2.092(9) . ?
Re1 C4 2.093(9) . ?
Re1 C5 2.103(10) . ?
Re1 C2 2.118(10) . ?
Re1 N1L 2.494(7) . ?
P1 C100 1.782(9) . ?
P1 C112 1.783(9) . ?
P1 C118 1.791(9) . ?
P1 C106 1.807(10) . ?
P2 C130 1.783(9) . ?
P2 C142 1.789(9) . ?
P2 C136 1.795(9) . ?
P2 C124 1.797(9) . ?
N4 C4 1.164(10) . ?
C116 C117 1.359(12) . ?
C116 C115 1.380(13) . ?
C116 H116 0.95 . ?
C111 C110 1.375(14) . ?
C111 C106 1.398(14) . ?
C111 H111 0.95 . ?
N2 C2 1.162(11) . ?
C121 C122 1.382(14) . ?
C121 C120 1.384(15) . ?
C121 H121 0.95 . ?
C101 C102 1.375(14) . ?
C101 C100 1.417(14) . ?
C101 H101 0.95 . ?
C127 C126 1.367(14) . ?
C127 C128 1.374(13) . ?
C127 H127 0.95 . ?
C115 C114 1.383(12) . ?
C115 H115 0.95 . ?
N5 C5 1.151(11) . ?
C100 C105 1.375(13) . ?
C124 C129 1.392(14) . ?
C124 C125 1.401(13) . ?
C143 C144 1.381(12) . ?
C143 C142 1.391(12) . ?
C143 H143 0.95 . ?
C1L N1L 1.345(10) . ?
C1L C2L 1.362(12) . ?
C1L H1L 0.95 . ?
C131 C132 1.382(12) . ?
C131 C130 1.398(12) . ?
C131 H131 0.95 . ?
N3 C3 1.153(11) . ?
C118 C123 1.378(13) . ?
C118 C119 1.405(13) . ?
C145 C144 1.375(13) . ?
C145 C146 1.386(13) . ?
C145 H145 0.95 . ?
C139 C138 1.372(13) . ?
C139 C140 1.398(13) . ?
C139 H139 0.95 . ?
C107 C108 1.368(14) . ?
C107 C106 1.389(13) . ?
C107 H107 0.95 . ?
C130 C135 1.408(12) . ?
C142 C147 1.377(13) . ?
C134 C135 1.368(12) . ?
C134 C133 1.369(13) . ?
C134 H134 0.95 . ?
C113 C114 1.379(12) . ?
C113 C112 1.397(12) . ?
C113 H113 0.95 . ?
C114 H114 0.95 . ?
C102 C103 1.406(14) . ?
C102 H102 0.95 . ?
C105 C104 1.377(13) . ?
C105 H105 0.95 . ?
C123 C122 1.370(13) . ?
C123 H123 0.95 . ?
C137 C138 1.386(12) . ?
C137 C136 1.393(12) . ?
C137 H137 0.95 . ?
C119 C120 1.388(14) . ?
C119 H119 0.95 . ?
C120 H120 0.95 . ?
C140 C141 1.393(12) . ?
C140 H140 0.95 . ?
C122 H122 0.95 . ?
C2L C3L 1.382(12) . ?
C2L H2L 0.95 . ?
C135 H135 0.95 . ?
C112 C117 1.406(12) . ?
C136 C141 1.388(12) . ?
C104 C103 1.376(14) . ?
C104 H104 0.95 . ?
C141 H141 0.95 . ?
C138 H138 0.95 . ?
C147 C146 1.394(14) . ?
C147 H147 0.95 . ?
C126 C125 1.388(13) . ?
C126 H126 0.95 . ?
C117 H117 0.95 . ?
N1L C5L 1.346(11) . ?
C129 C128 1.414(14) . ?
C129 H129 0.95 . ?
C109 C110 1.390(15) . ?
C109 C108 1.393(15) . ?
C109 H109 0.95 . ?
C110 H110 0.95 . ?
C128 H128 0.95 . ?
C146 H146 0.95 . ?
C132 C133 1.382(13) . ?
C132 H132 0.95 . ?
C125 H125 0.95 . ?
C103 H103 0.95 . ?
C133 H133 0.95 . ?
C144 H144 0.95 . ?
C108 H108 0.95 . ?
C5L C4L 1.382(12) . ?
C5L H5 0.95 . ?
O1L C6L 1.208(10) . ?
O2L C6L 1.316(10) . ?
O2L H1 0.80(3) . ?
C6L C4L 1.482(13) . ?
C4L C3L 1.403(12) . ?
C1S O1S 1.419(11) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C3L H3L 0.95 . ?
O1S H1S 0.84 . ?

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 97.9(3) . . ?
N1 Re1 C4 98.9(3) . . ?
C3 Re1 C4 84.4(3) . . ?
N1 Re1 C5 99.8(3) . . ?
C3 Re1 C5 161.9(3) . . ?
C4 Re1 C5 89.3(3) . . ?
N1 Re1 C2 97.6(4) . . ?
C3 Re1 C2 92.5(3) . . ?
C4 Re1 C2 163.4(3) . . ?
C5 Re1 C2 88.8(3) . . ?
N1 Re1 N1L 177.2(3) . . ?
C3 Re1 N1L 80.1(3) . . ?
C4 Re1 N1L 83.0(3) . . ?
C5 Re1 N1L 82.3(3) . . ?
C2 Re1 N1L 80.4(3) . . ?
C100 P1 C112 106.5(4) . . ?
C100 P1 C118 111.6(4) . . ?
C112 P1 C118 108.8(4) . . ?
C100 P1 C106 110.5(4) . . ?
C112 P1 C106 110.7(4) . . ?
C118 P1 C106 108.6(5) . . ?
C130 P2 C142 108.6(4) . . ?
C130 P2 C136 108.5(4) . . ?
C142 P2 C136 111.7(4) . . ?
C130 P2 C124 108.9(4) . . ?
C142 P2 C124 109.2(4) . . ?
C136 P2 C124 109.9(4) . . ?
C117 C116 C115 119.0(9) . . ?
C117 C116 H116 120.5 . . ?
C115 C116 H116 120.5 . . ?
C110 C111 C106 120.5(11) . . ?
C110 C111 H111 119.8 . . ?
C106 C111 H111 119.8 . . ?
C122 C121 C120 119.6(10) . . ?
C122 C121 H121 120.2 . . ?
C120 C121 H121 120.2 . . ?
C102 C101 C100 120.8(10) . . ?
C102 C101 H101 119.6 . . ?
C100 C101 H101 119.6 . . ?
C126 C127 C128 120.2(10) . . ?
C126 C127 H127 119.9 . . ?
C128 C127 H127 119.9 . . ?
C116 C115 C114 121.6(9) . . ?
C116 C115 H115 119.2 . . ?
C114 C115 H115 119.2 . . ?
N4 C4 Re1 177.1(8) . . ?
C105 C100 C101 119.5(9) . . ?
C105 C100 P1 121.8(7) . . ?
C101 C100 P1 117.8(8) . . ?
C129 C124 C125 120.3(9) . . ?
C129 C124 P2 119.9(8) . . ?
C125 C124 P2 119.5(8) . . ?
C144 C143 C142 119.3(9) . . ?
C144 C143 H143 120.3 . . ?
C142 C143 H143 120.3 . . ?
N2 C2 Re1 179.5(9) . . ?
N1L C1L C2L 123.8(9) . . ?
N1L C1L H1L 118.1 . . ?
C2L C1L H1L 118.1 . . ?
C132 C131 C130 120.1(9) . . ?
C132 C131 H131 119.9 . . ?
C130 C131 H131 119.9 . . ?
C123 C118 C119 119.3(9) . . ?
C123 C118 P1 120.8(8) . . ?
C119 C118 P1 119.9(7) . . ?
C144 C145 C146 120.1(9) . . ?
C144 C145 H145 120 . . ?
C146 C145 H145 120 . . ?
C138 C139 C140 120.4(9) . . ?
C138 C139 H139 119.8 . . ?
C140 C139 H139 119.8 . . ?
C108 C107 C106 120.3(10) . . ?
C108 C107 H107 119.8 . . ?
C106 C107 H107 119.8 . . ?
C131 C130 C135 118.6(8) . . ?
C131 C130 P2 120.8(7) . . ?
C135 C130 P2 120.4(7) . . ?
C147 C142 C143 120.9(9) . . ?
C147 C142 P2 119.4(7) . . ?
C143 C142 P2 119.6(7) . . ?
C135 C134 C133 120.7(9) . . ?
C135 C134 H134 119.6 . . ?
C133 C134 H134 119.6 . . ?
C114 C113 C112 120.3(8) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 119.2(9) . . ?
C113 C114 H114 120.4 . . ?
C115 C114 H114 120.4 . . ?
N3 C3 Re1 176.3(8) . . ?
C107 C106 C111 119.5(10) . . ?
C107 C106 P1 118.9(8) . . ?
C111 C106 P1 121.6(8) . . ?
C101 C102 C103 118.6(10) . . ?
C101 C102 H102 120.7 . . ?
C103 C102 H102 120.7 . . ?
C100 C105 C104 119.6(9) . . ?
C100 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C122 C123 C118 120.5(10) . . ?
C122 C123 H123 119.7 . . ?
C118 C123 H123 119.7 . . ?
C138 C137 C136 119.3(9) . . ?
C138 C137 H137 120.3 . . ?
C136 C137 H137 120.3 . . ?
C120 C119 C118 119.7(10) . . ?
C120 C119 H119 120.2 . . ?
C118 C119 H119 120.2 . . ?
C121 C120 C119 120.1(10) . . ?
C121 C120 H120 120 . . ?
C119 C120 H120 120 . . ?
C141 C140 C139 120.0(9) . . ?
C141 C140 H140 120 . . ?
C139 C140 H140 120 . . ?
C123 C122 C121 120.7(10) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C1L C2L C3L 119.2(9) . . ?
C1L C2L H2L 120.4 . . ?
C3L C2L H2L 120.4 . . ?
C134 C135 C130 120.1(9) . . ?
C134 C135 H135 120 . . ?
C130 C135 H135 120 . . ?
C113 C112 C117 118.5(8) . . ?
C113 C112 P1 120.8(7) . . ?
C117 C112 P1 120.6(7) . . ?
C141 C136 C137 121.2(8) . . ?
C141 C136 P2 120.2(7) . . ?
C137 C136 P2 118.4(7) . . ?
C103 C104 C105 121.4(10) . . ?
C103 C104 H104 119.3 . . ?
C105 C104 H104 119.3 . . ?
C136 C141 C140 118.8(9) . . ?
C136 C141 H141 120.6 . . ?
C140 C141 H141 120.6 . . ?
C139 C138 C137 120.3(9) . . ?
C139 C138 H138 119.9 . . ?
C137 C138 H138 119.9 . . ?
N5 C5 Re1 178.7(8) . . ?
C142 C147 C146 119.1(10) . . ?
C142 C147 H147 120.5 . . ?
C146 C147 H147 120.5 . . ?
C127 C126 C125 121.0(10) . . ?
C127 C126 H126 119.5 . . ?
C125 C126 H126 119.5 . . ?
C116 C117 C112 121.3(9) . . ?
C116 C117 H117 119.3 . . ?
C112 C117 H117 119.3 . . ?
C1L N1L C5L 117.0(8) . . ?
C1L N1L Re1 118.9(6) . . ?
C5L N1L Re1 124.0(6) . . ?
C124 C129 C128 118.4(10) . . ?
C124 C129 H129 120.8 . . ?
C128 C129 H129 120.8 . . ?
C110 C109 C108 120.2(10) . . ?
C110 C109 H109 119.9 . . ?
C108 C109 H109 119.9 . . ?
C111 C110 C109 119.4(11) . . ?
C111 C110 H110 120.3 . . ?
C109 C110 H110 120.3 . . ?
C127 C128 C129 120.7(10) . . ?
C127 C128 H128 119.7 . . ?
C129 C128 H128 119.7 . . ?
C145 C146 C147 120.1(10) . . ?
C145 C146 H146 119.9 . . ?
C147 C146 H146 119.9 . . ?
C133 C132 C131 119.9(9) . . ?
C133 C132 H132 120.1 . . ?
C131 C132 H132 120.1 . . ?
C126 C125 C124 119.3(9) . . ?
C126 C125 H125 120.3 . . ?
C124 C125 H125 120.3 . . ?
C104 C103 C102 120.0(9) . . ?
C104 C103 H103 120 . . ?
C102 C103 H103 120 . . ?
C134 C133 C132 120.4(9) . . ?
C134 C133 H133 119.8 . . ?
C132 C133 H133 119.8 . . ?
C145 C144 C143 120.4(9) . . ?
C145 C144 H144 119.8 . . ?
C143 C144 H144 119.8 . . ?
C107 C108 C109 120.1(10) . . ?
C107 C108 H108 120 . . ?
C109 C108 H108 120 . . ?
N1L C5L C4L 123.4(8) . . ?
N1L C5L H5 118.3 . . ?
C4L C5L H5 118.3 . . ?
C6L O2L H1 116(8) . . ?
O1L C6L O2L 123.7(9) . . ?
O1L C6L C4L 123.4(8) . . ?
O2L C6L C4L 112.9(8) . . ?
C5L C4L C3L 118.0(9) . . ?
C5L C4L C6L 120.1(8) . . ?
C3L C4L C6L 121.9(9) . . ?
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 . . ?
C2L C3L C4L 118.6(9) . . ?
C2L C3L H3L 120.7 . . ?
C4L C3L H3L 120.7 . . ?
C1S O1S H1S 109.5 . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Re-dppy
_database_code_depnum_ccdc_archive 'CCDC 2391993'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-04-29T16:26:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C20 H14 N5 P Re, C24 H20 P, 3.75[C1O1H4]'
_chemical_formula_sum            'C44 H34 N5 P2 Re'
_chemical_formula_weight         880.91

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.768(2)
_cell_length_b                   9.5496(10)
_cell_length_c                   27.529(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.419(3)
_cell_angle_gamma                90
_cell_volume                     4561.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    49288
_cell_measurement_theta_min      2.107
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5176
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.1394
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_number            49288
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.107
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_reflns_Friedel_coverage         0
_reflns_number_total             8032
_reflns_number_gt                6288
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+55.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8032
_refine_ls_number_parameters     469
_refine_ls_number_restraints     72
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0855
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1643
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.872
_refine_diff_density_min         -2.181
_refine_diff_density_rms         0.162

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.63185(2) 0.34879(4) 0.14432(2) 0.02936(14) Uani 1 1 d . . . . .
P1 P 0.63468(15) 0.6013(2) 0.14312(8) 0.0251(5) Uani 1 1 d . . . . .
P2 P 0.79887(15) 0.4499(3) 0.39939(9) 0.0315(6) Uani 1 1 d . . . . .
N4 N 0.4442(6) 0.3523(9) 0.1096(3) 0.042(2) Uani 1 1 d . . . . .
C3 C 0.6158(7) 0.1590(11) 0.1782(3) 0.042(3) Uani 1 1 d . . . . .
C4 C 0.5122(7) 0.3540(9) 0.1215(3) 0.032(2) Uani 1 1 d . U . . .
C17 C 0.5401(6) 0.8332(11) 0.1081(3) 0.033(2) Uani 1 1 d . . . . .
H17 H 0.557597 0.87362 0.140104 0.04 Uiso 1 1 calc R U . . .
N5 N 0.6029(5) 0.4714(7) 0.2175(3) 0.0281(18) Uani 1 1 d . . . . .
C35 C 0.7022(6) 0.6127(10) 0.4418(4) 0.032(2) Uani 1 1 d . . . . .
H35 H 0.688312 0.655413 0.409988 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5761(6) 0.5452(10) 0.2944(4) 0.037(2) Uani 1 1 d . . . . .
H6 H 0.56301 0.520941 0.325027 0.045 Uiso 1 1 calc R U . . .
N3 N 0.6042(6) 0.0578(9) 0.1992(3) 0.050(3) Uani 1 1 d . U . . .
C30 C 0.8171(6) 0.6809(12) 0.2797(3) 0.040(3) Uani 1 1 d . . . . .
H30 H 0.816599 0.66378 0.2456 0.048 Uiso 1 1 calc R U . A 1
C18 C 0.4918(6) 0.9088(10) 0.0718(3) 0.030(2) Uani 1 1 d . . . . .
H18 H 0.476168 1.000449 0.078715 0.036 Uiso 1 1 calc R U . . .
C19 C 0.4663(6) 0.8508(11) 0.0255(4) 0.037(2) Uani 1 1 d . . . . .
H19 H 0.432254 0.902249 0.000409 0.045 Uiso 1 1 calc R U . . .
C15 C 0.7337(7) 0.8357(13) 0.1619(4) 0.049(3) Uani 1 1 d . . . . .
H15 H 0.693134 0.879422 0.173758 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5382(6) 0.6440(9) 0.0519(3) 0.028(2) Uani 1 1 d . . . . .
H21 H 0.554465 0.552865 0.044777 0.034 Uiso 1 1 calc R U . . .
C22 C 0.7405(6) 0.3106(10) 0.3677(3) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.5639(6) 0.6987(9) 0.0991(3) 0.026(2) Uani 1 1 d . . . . .
C8 C 0.6006(6) 0.7161(10) 0.2356(3) 0.035(2) Uani 1 1 d . . . . .
H8 H 0.604587 0.810759 0.225871 0.042 Uiso 1 1 calc R U . . .
C23 C 0.7641(7) 0.2342(11) 0.3306(4) 0.041(3) Uani 1 1 d . . . . .
H23 H 0.811355 0.256507 0.321567 0.049 Uiso 1 1 calc R U . . .
C10 C 0.7238(6) 0.7004(12) 0.1454(4) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.5884(6) 0.4431(9) 0.2608(3) 0.028(2) Uani 1 1 d . . . . .
H5 H 0.58595 0.347603 0.269928 0.034 Uiso 1 1 calc R U . . .
C26 C 0.6272(7) 0.1683(10) 0.3583(4) 0.043(3) Uani 1 1 d . . . . .
H26 H 0.581327 0.142693 0.368535 0.051 Uiso 1 1 calc R U . . .
C39 C 0.7772(6) 0.4412(11) 0.4961(3) 0.036(2) Uani 1 1 d . . . . .
H39 H 0.813657 0.366945 0.501034 0.043 Uiso 1 1 calc R U . . .
C2 C 0.7406(8) 0.3466(12) 0.1902(4) 0.047(3) Uani 1 1 d . . . . .
C9 C 0.6114(6) 0.6083(10) 0.2046(3) 0.034(2) Uani 1 1 d . . . . .
C38 C 0.7427(7) 0.4825(12) 0.5336(4) 0.046(3) Uani 1 1 d . . . . .
H38 H 0.756445 0.438587 0.565239 0.055 Uiso 1 1 calc R U . . .
C34 C 0.7580(6) 0.5093(10) 0.4507(3) 0.032(2) Uani 1 1 d . . . . .
C33 C 0.8288(7) 0.7212(13) 0.3808(4) 0.046(3) Uani 1 1 d . . . B 1
H33 H 0.836673 0.733685 0.415776 0.055 Uiso 1 1 calc R U . B 1
C32 C 0.8417(7) 0.8333(13) 0.3499(4) 0.050(3) Uani 1 1 d . . . B 1
H32 H 0.85545 0.922733 0.364239 0.059 Uiso 1 1 calc R U . B 1
C31 C 0.8347(7) 0.8149(12) 0.2995(4) 0.046(3) Uani 1 1 d . . . B 1
H31 H 0.841573 0.891162 0.278762 0.055 Uiso 1 1 calc R U . B 1
N1 N 0.6543(6) 0.3087(9) 0.0907(3) 0.040(2) Uani 1 1 d . . . . .
C29 C 0.8005(6) 0.5743(12) 0.3089(4) 0.038(2) Uani 1 1 d . . . . .
H29 H 0.785749 0.485357 0.294496 0.045 Uiso 1 1 calc R U . . .
C40 C 0.8922(7) 0.3811(13) 0.4225(4) 0.049(3) Uani 1 1 d . U . . .
C28 C 0.8049(6) 0.5943(11) 0.3596(3) 0.033(2) Uani 1 1 d . . . . .
C7 C 0.5840(6) 0.6841(10) 0.2812(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.577935 0.757176 0.303442 0.04 Uiso 1 1 calc R U . . .
C36 C 0.6665(6) 0.6540(11) 0.4802(4) 0.038(2) Uani 1 1 d . . . . .
H36 H 0.628391 0.725524 0.475042 0.046 Uiso 1 1 calc R U . . .
C14 C 0.7979(7) 0.9094(14) 0.1620(5) 0.057(3) Uani 1 1 d . U . . .
H14 H 0.802886 1.00368 0.173265 0.068 Uiso 1 1 calc R U . . .
C24 C 0.7189(7) 0.1257(10) 0.3068(4) 0.039(3) Uani 1 1 d . . . . .
H24 H 0.735044 0.07318 0.281606 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7819(7) 0.6334(16) 0.1288(5) 0.059(3) Uani 1 1 d . U . . .
H11 H 0.776136 0.539108 0.117594 0.071 Uiso 1 1 calc R U . . .
C27 C 0.6707(6) 0.2775(10) 0.3813(4) 0.034(2) Uani 1 1 d . . . . .
H27 H 0.653799 0.330499 0.406191 0.041 Uiso 1 1 calc R U . . .
C25 C 0.6495(7) 0.0944(11) 0.3203(4) 0.042(3) Uani 1 1 d . . . . .
H25 H 0.617339 0.02229 0.303386 0.051 Uiso 1 1 calc R U . . .
C37 C 0.6881(6) 0.5878(12) 0.5258(4) 0.041(3) Uani 1 1 d . . . . .
H37 H 0.664796 0.615307 0.552307 0.049 Uiso 1 1 calc R U . . .
C41 C 0.9555(7) 0.4627(17) 0.4270(5) 0.062(3) Uani 1 1 d . U . . .
H41 H 0.947546 0.556264 0.415311 0.075 Uiso 1 1 calc R U . . .
N2 N 0.8030(6) 0.3400(12) 0.2171(4) 0.061(3) Uani 1 1 d . . . . .
C20 C 0.4900(6) 0.7174(10) 0.0150(3) 0.033(2) Uani 1 1 d . . . . .
H20 H 0.472996 0.677681 -0.017102 0.04 Uiso 1 1 calc R U . . .
C45 C 0.9030(8) 0.2473(16) 0.4395(4) 0.061(3) Uani 1 1 d . U . . .
H45 H 0.86058 0.185311 0.437499 0.074 Uiso 1 1 calc R U . . .
C13 C 0.8587(10) 0.840(2) 0.1446(6) 0.089(5) Uani 1 1 d . U . . .
H13 H 0.90551 0.887966 0.144076 0.106 Uiso 1 1 calc R U . . .
C43 C 1.0390(11) 0.294(2) 0.4632(6) 0.088(5) Uani 1 1 d . U . . .
H43 H 1.089971 0.264584 0.477551 0.105 Uiso 1 1 calc R U . . .
C12 C 0.8481(9) 0.7061(18) 0.1288(6) 0.076(4) Uani 1 1 d . U . . .
H12 H 0.888502 0.660479 0.117327 0.091 Uiso 1 1 calc R U . . .
C42 C 1.0307(10) 0.424(2) 0.4471(6) 0.092(5) Uani 1 1 d . U . . .
H42 H 1.073053 0.485672 0.44896 0.11 Uiso 1 1 calc R U . . .
C44 C 0.9831(12) 0.201(2) 0.4614(6) 0.094(5) Uani 1 1 d . U . . .
H44 H 0.99377 0.107942 0.47358 0.113 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.654(8) . ?
Re1 C2 2.069(13) . ?
Re1 C4 2.084(11) . ?
Re1 C3 2.086(12) . ?
Re1 P1 2.412(2) . ?
Re1 N5 2.477(7) . ?
P1 C16 1.805(9) . ?
P1 C9 1.829(10) . ?
P1 C10 1.834(11) . ?
P2 C40 1.770(12) . ?
P2 C28 1.779(10) . ?
P2 C22 1.793(10) . ?
P2 C34 1.813(10) . ?
N4 C4 1.182(14) . ?
C3 N3 1.166(14) . ?
C17 C18 1.374(13) . ?
C17 C16 1.392(13) . ?
C17 H17 0.95 . ?
N5 C5 1.300(12) . ?
N5 C9 1.371(12) . ?
C35 C34 1.383(14) . ?
C35 C36 1.401(14) . ?
C35 H35 0.95 . ?
C6 C7 1.391(14) . ?
C6 C5 1.394(14) . ?
C6 H6 0.95 . ?
C30 C29 1.369(15) . ?
C30 C31 1.401(15) . ?
C30 H30 0.95 . ?
C18 C19 1.376(14) . ?
C18 H18 0.95 . ?
C19 C20 1.392(14) . ?
C19 H19 0.95 . ?
C15 C14 1.339(16) . ?
C15 C10 1.369(16) . ?
C15 H15 0.95 . ?
C21 C20 1.371(13) . ?
C21 C16 1.384(12) . ?
C21 H21 0.95 . ?
C22 C23 1.391(14) . ?
C22 C27 1.407(14) . ?
C8 C9 1.375(13) . ?
C8 C7 1.383(14) . ?
C8 H8 0.95 . ?
C23 C24 1.386(15) . ?
C23 H23 0.95 . ?
C10 C11 1.373(17) . ?
C5 H5 0.95 . ?
C26 C27 1.369(14) . ?
C26 C25 1.389(16) . ?
C26 H26 0.95 . ?
C39 C38 1.368(15) . ?
C39 C34 1.384(13) . ?
C39 H39 0.95 . ?
C2 N2 1.195(15) . ?
C38 C37 1.382(16) . ?
C38 H38 0.95 . ?
C33 C28 1.373(15) . ?
C33 C32 1.415(16) . ?
C33 H33 0.95 . ?
C32 C31 1.378(16) . ?
C32 H32 0.95 . ?
C31 H31 0.95 . ?
C29 C28 1.393(14) . ?
C29 H29 0.95 . ?
C40 C41 1.353(19) . ?
C40 C45 1.360(18) . ?
C7 H7 0.95 . ?
C36 C37 1.384(15) . ?
C36 H36 0.95 . ?
C14 C13 1.43(2) . ?
C14 H14 0.95 . ?
C24 C25 1.394(16) . ?
C24 H24 0.95 . ?
C11 C12 1.37(2) . ?
C11 H11 0.95 . ?
C27 H27 0.95 . ?
C25 H25 0.95 . ?
C37 H37 0.95 . ?
C41 C42 1.38(2) . ?
C41 H41 0.95 . ?
C20 H20 0.95 . ?
C45 C44 1.49(2) . ?
C45 H45 0.95 . ?
C13 C12 1.35(2) . ?
C13 H13 0.95 . ?
C43 C42 1.31(2) . ?
C43 C44 1.33(3) . ?
C43 H43 0.95 . ?
C12 H12 0.95 . ?
C42 H42 0.95 . ?
C44 H44 0.95 . ?

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 99.8(4) . . ?
N1 Re1 C4 99.4(4) . . ?
C2 Re1 C4 160.5(4) . . ?
N1 Re1 C3 106.3(4) . . ?
C2 Re1 C3 85.3(4) . . ?
C4 Re1 C3 85.8(4) . . ?
N1 Re1 P1 102.1(3) . . ?
C2 Re1 P1 89.9(3) . . ?
C4 Re1 P1 89.7(3) . . ?
C3 Re1 P1 151.7(3) . . ?
N1 Re1 N5 165.2(3) . . ?
C2 Re1 N5 80.7(3) . . ?
C4 Re1 N5 81.8(3) . . ?
C3 Re1 N5 88.6(3) . . ?
P1 Re1 N5 63.08(18) . . ?
C16 P1 C9 109.8(5) . . ?
C16 P1 C10 103.2(4) . . ?
C9 P1 C10 108.4(5) . . ?
C16 P1 Re1 120.7(3) . . ?
C9 P1 Re1 90.8(3) . . ?
C10 P1 Re1 122.4(4) . . ?
C40 P2 C28 109.5(6) . . ?
C40 P2 C22 107.4(5) . . ?
C28 P2 C22 112.4(4) . . ?
C40 P2 C34 109.7(5) . . ?
C28 P2 C34 109.0(5) . . ?
C22 P2 C34 108.9(5) . . ?
N3 C3 Re1 175.4(10) . . ?
N4 C4 Re1 177.4(8) . . ?
C18 C17 C16 121.4(9) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C5 N5 C9 119.3(8) . . ?
C5 N5 Re1 139.8(6) . . ?
C9 N5 Re1 100.8(6) . . ?
C34 C35 C36 119.4(10) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C7 C6 C5 117.0(9) . . ?
C7 C6 H6 121.5 . . ?
C5 C6 H6 121.5 . . ?
C29 C30 C31 120.5(10) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C17 C18 C19 119.6(9) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.4(9) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C14 C15 C10 123.1(14) . . ?
C14 C15 H15 118.5 . . ?
C10 C15 H15 118.5 . . ?
C20 C21 C16 122.0(9) . . ?
C20 C21 H21 119 . . ?
C16 C21 H21 119 . . ?
C23 C22 C27 120.0(10) . . ?
C23 C22 P2 120.8(8) . . ?
C27 C22 P2 119.2(7) . . ?
C21 C16 C17 117.7(8) . . ?
C21 C16 P1 118.5(7) . . ?
C17 C16 P1 123.4(7) . . ?
C9 C8 C7 118.8(9) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C24 C23 C22 120.2(11) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C15 C10 C11 119.9(11) . . ?
C15 C10 P1 123.1(9) . . ?
C11 C10 P1 117.0(10) . . ?
N5 C5 C6 123.6(8) . . ?
N5 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C27 C26 C25 120.8(12) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C38 C39 C34 118.8(10) . . ?
C38 C39 H39 120.6 . . ?
C34 C39 H39 120.6 . . ?
N2 C2 Re1 177.5(11) . . ?
N5 C9 C8 121.1(9) . . ?
N5 C9 P1 105.2(6) . . ?
C8 C9 P1 133.7(8) . . ?
C39 C38 C37 120.4(10) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C39 C34 C35 121.6(9) . . ?
C39 C34 P2 119.6(7) . . ?
C35 C34 P2 118.5(7) . . ?
C28 C33 C32 119.2(10) . . ?
C28 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
C31 C32 C33 121.1(11) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C31 C30 118.3(10) . . ?
C32 C31 H31 120.8 . . ?
C30 C31 H31 120.8 . . ?
C30 C29 C28 120.9(10) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
C41 C40 C45 117.2(12) . . ?
C41 C40 P2 121.0(10) . . ?
C45 C40 P2 121.6(11) . . ?
C33 C28 C29 119.5(10) . . ?
C33 C28 P2 118.5(8) . . ?
C29 C28 P2 120.8(8) . . ?
C8 C7 C6 120.1(9) . . ?
C8 C7 H7 120 . . ?
C6 C7 H7 120 . . ?
C37 C36 C35 118.2(10) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C15 C14 C13 117.4(14) . . ?
C15 C14 H14 121.3 . . ?
C13 C14 H14 121.3 . . ?
C23 C24 C25 119.4(10) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C10 C11 C12 118.1(14) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C26 C27 C22 119.3(10) . . ?
C26 C27 H27 120.3 . . ?
C22 C27 H27 120.3 . . ?
C26 C25 C24 120.2(11) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C38 C37 C36 121.5(10) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C40 C41 C42 126.5(16) . . ?
C40 C41 H41 116.8 . . ?
C42 C41 H41 116.8 . . ?
C21 C20 C19 119.0(9) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C40 C45 C44 118.2(15) . . ?
C40 C45 H45 120.9 . . ?
C44 C45 H45 120.9 . . ?
C12 C13 C14 118.6(15) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C42 C43 C44 126.4(19) . . ?
C42 C43 H43 116.8 . . ?
C44 C43 H43 116.8 . . ?
C13 C12 C11 122.8(16) . . ?
C13 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C43 C42 C41 114.7(19) . . ?
C43 C42 H42 122.6 . . ?
C41 C42 H42 122.6 . . ?
C43 C44 C45 117.0(17) . . ?
C43 C44 H44 121.5 . . ?
C45 C44 H44 121.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C16 C17 C18 C19 0.0(15) . . . . ?
C17 C18 C19 C20 -0.9(16) . . . . ?
C40 P2 C22 C23 -53.3(10) . . . . ?
C28 P2 C22 C23 67.2(9) . . . . ?
C34 P2 C22 C23 -172.0(8) . . . . ?
C40 P2 C22 C27 125.8(8) . . . . ?
C28 P2 C22 C27 -113.8(8) . . . . ?
C34 P2 C22 C27 7.0(9) . . . . ?
C20 C21 C16 C17 -1.0(14) . . . . ?
C20 C21 C16 P1 -174.0(8) . . . . ?
C18 C17 C16 C21 0.9(14) . . . . ?
C18 C17 C16 P1 173.6(8) . . . . ?
C9 P1 C16 C21 -139.3(8) . . . . ?
C10 P1 C16 C21 105.3(8) . . . . ?
Re1 P1 C16 C21 -35.9(9) . . . . ?
C9 P1 C16 C17 48.1(9) . . . . ?
C10 P1 C16 C17 -67.3(9) . . . . ?
Re1 P1 C16 C17 151.6(7) . . . . ?
C27 C22 C23 C24 0.2(15) . . . . ?
P2 C22 C23 C24 179.2(8) . . . . ?
C14 C15 C10 C11 1.2(16) . . . . ?
C14 C15 C10 P1 -177.8(9) . . . . ?
C16 P1 C10 C15 63.2(9) . . . . ?
C9 P1 C10 C15 -53.2(10) . . . . ?
Re1 P1 C10 C15 -156.4(7) . . . . ?
C16 P1 C10 C11 -115.8(9) . . . . ?
C9 P1 C10 C11 127.8(9) . . . . ?
Re1 P1 C10 C11 24.5(10) . . . . ?
C9 N5 C5 C6 3.9(15) . . . . ?
Re1 N5 C5 C6 178.2(8) . . . . ?
C7 C6 C5 N5 -3.3(16) . . . . ?
C5 N5 C9 C8 -3.5(15) . . . . ?
Re1 N5 C9 C8 -179.7(9) . . . . ?
C5 N5 C9 P1 177.8(7) . . . . ?
Re1 N5 C9 P1 1.6(7) . . . . ?
C7 C8 C9 N5 2.5(16) . . . . ?
C7 C8 C9 P1 -179.2(9) . . . . ?
C16 P1 C9 N5 121.7(7) . . . . ?
C10 P1 C9 N5 -126.3(7) . . . . ?
Re1 P1 C9 N5 -1.6(7) . . . . ?
C16 P1 C9 C8 -56.8(12) . . . . ?
C10 P1 C9 C8 55.3(12) . . . . ?
Re1 P1 C9 C8 180.0(11) . . . . ?
C34 C39 C38 C37 1.9(17) . . . . ?
C38 C39 C34 C35 -3.4(16) . . . . ?
C38 C39 C34 P2 -176.5(9) . . . . ?
C36 C35 C34 C39 2.8(15) . . . . ?
C36 C35 C34 P2 176.0(8) . . . . ?
C40 P2 C34 C39 -31.9(10) . . . . ?
C28 P2 C34 C39 -151.7(8) . . . . ?
C22 P2 C34 C39 85.4(9) . . . . ?
C40 P2 C34 C35 154.7(8) . . . . ?
C28 P2 C34 C35 34.9(9) . . . . ?
C22 P2 C34 C35 -88.0(9) . . . . ?
C28 C33 C32 C31 -3.5(18) . . . . ?
C33 C32 C31 C30 -2.2(18) . . . . ?
C29 C30 C31 C32 5.8(17) . . . . ?
C31 C30 C29 C28 -3.6(16) . . . . ?
C28 P2 C40 C41 26.7(12) . . . . ?
C22 P2 C40 C41 149.0(10) . . . . ?
C34 P2 C40 C41 -92.7(11) . . . . ?
C28 P2 C40 C45 -157.7(10) . . . . ?
C22 P2 C40 C45 -35.4(11) . . . . ?
C34 P2 C40 C45 82.8(11) . . . . ?
C32 C33 C28 C29 5.8(16) . . . . ?
C32 C33 C28 P2 173.5(9) . . . . ?
C30 C29 C28 C33 -2.3(16) . . . . ?
C30 C29 C28 P2 -169.7(8) . . . . ?
C40 P2 C28 C33 -78.5(10) . . . . ?
C22 P2 C28 C33 162.2(8) . . . . ?
C34 P2 C28 C33 41.4(10) . . . . ?
C40 P2 C28 C29 89.0(9) . . . . ?
C22 P2 C28 C29 -30.3(10) . . . . ?
C34 P2 C28 C29 -151.1(8) . . . . ?
C9 C8 C7 C6 -1.9(16) . . . . ?
C5 C6 C7 C8 2.2(16) . . . . ?
C34 C35 C36 C37 -0.7(15) . . . . ?
C10 C15 C14 C13 -0.9(17) . . . . ?
C22 C23 C24 C25 0.3(16) . . . . ?
C15 C10 C11 C12 -0.8(17) . . . . ?
P1 C10 C11 C12 178.3(10) . . . . ?
C25 C26 C27 C22 -3.1(15) . . . . ?
C23 C22 C27 C26 1.2(14) . . . . ?
P2 C22 C27 C26 -177.9(7) . . . . ?
C27 C26 C25 C24 3.6(16) . . . . ?
C23 C24 C25 C26 -2.1(16) . . . . ?
C39 C38 C37 C36 0.1(17) . . . . ?
C35 C36 C37 C38 -0.7(16) . . . . ?
C45 C40 C41 C42 0(2) . . . . ?
P2 C40 C41 C42 176.2(12) . . . . ?
C16 C21 C20 C19 0.1(15) . . . . ?
C18 C19 C20 C21 0.9(16) . . . . ?
C41 C40 C45 C44 -0.4(18) . . . . ?
P2 C40 C45 C44 -176.1(10) . . . . ?
C15 C14 C13 C12 0(2) . . . . ?
C14 C13 C12 C11 0(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C44 C43 C42 C41 1(3) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C42 C43 C44 C45 -1(3) . . . . ?
C40 C45 C44 C43 1(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 245 electrons were 
found in a volume of 1155Å³ in 1 void per unit cell. 
This is consistent with the presence of 
3.75[C1O1H4] per Unit Cell 
which account for 270 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.079 -0.418 1155.3 245.2 '15 C1O1H4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Re-3paa
_database_code_depnum_ccdc_archive 'CCDC 2391992'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-05-05 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-05-05T22:51:13-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'2(C24 H20 P), C12 H6 N6 O2 Re, 2(C H4 O), 2[C1O1H4]'
_chemical_formula_sum            'C62 H54 N6 O4 P2 Re'
_chemical_formula_weight         1195.26
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.4644(19)
_cell_length_b                   17.279(3)
_cell_length_c                   13.820(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.085(4)
_cell_angle_gamma                90
_cell_volume                     2809.7(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    27983
_cell_measurement_theta_min      2.057
_cell_measurement_theta_max      25.023
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1210

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0859
_diffrn_reflns_number            27983
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_full        25.023
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_reflns_Friedel_fraction_full    0.975
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_coverage         0.908
_reflns_number_total             9804
_reflns_number_gt                6871
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+21.8307P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9804
_refine_ls_number_parameters     735
_refine_ls_number_restraints     643
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0889
_refine_ls_wR_factor_ref         0.1879
_refine_ls_wR_factor_gt          0.169
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.001
_refine_ls_abs_structure_details 
;
 Flack x determined using 2270 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.079(6)
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.114

# start Validation Reply Form 
_vrf_PLAT342_Re-3paa             
;
RESPONSE: This alert is due to a relatively large structural disorder
involving (3-pyridyl)acrylic acid ligands, tetraphenylphosphonium
cations and solvent molecules. This disorder was repeatedly found
for the crystals of this compound and is visualized by the relatively 
large thermal ellipsoids, which are observed even for Re metal centers.
;
# end Validation Reply Form

# start Validation Reply Form 
_vrf_PLAT987_Re-3paa             
;
RESPONSE: The Flack parameter is slightly deviated from zero [0.079(6)],
thus there is no need to perform the BASF/TWIN Refinement. This deviation
is related to the relatively large structural disorder
involving (3-pyridyl)acrylic acid ligands, tetraphenylphosphonium
cations and solvent molecules. This disorder was repeatedly found
for the crystals of this compound and is visualized by the relatively 
large thermal ellipsoids, which are observed even for Re metal centers.
We found that this disorder is an intrinsic property of this compound.
However, with the present structural model, the residual electron 
densities are rather small, thus, the model can be considered reliable. 
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
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'

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 0.6405(3) 0.4971(2) 0.5268(3) 0.0727(5) Uani 0.498(3) 1 d D . P A 1
P2 P 0.2961(3) 0.2541(2) 0.8792(3) 0.0393(9) Uani 1 1 d . . . . .
P3 P -0.0834(3) 0.2541(2) 1.1209(3) 0.0372(9) Uani 1 1 d . . . . .
Re1A Re 0.6158(3) 0.4939(2) 0.4727(3) 0.0727(5) Uani 0.502(3) 1 d D . P A 2
C1 C 0.4795(14) 0.2599(12) 0.8406(13) 0.050(4) Uani 1 1 d . . . . .
H1 H 0.49777 0.209981 0.873579 0.06 Uiso 1 1 calc R U . . .
C4 C -0.1328(13) 0.2220(9) 0.9822(11) 0.037(4) Uani 1 1 d . . . . .
C5 C 0.060(2) 0.4462(13) 0.876(2) 0.077(7) Uani 1 1 d . . . . .
H5 H 0.010293 0.485242 0.874494 0.093 Uiso 1 1 calc R U . . .
C6 C 0.1398(14) 0.2599(13) 1.1591(13) 0.053(5) Uani 1 1 d . . . . .
H6 H 0.125187 0.210253 1.125371 0.064 Uiso 1 1 calc R U . . .
C8 C -0.1876(18) 0.3414(11) 1.2161(16) 0.057(5) Uani 1 1 d . . . . .
H8 H -0.144613 0.311118 1.280701 0.068 Uiso 1 1 calc R U . . .
C10 C 0.3846(13) 0.2214(9) 1.0192(13) 0.040(4) Uani 1 1 d . . . . .
C11 C 0.2130(15) 0.1781(9) 0.7907(14) 0.040(4) Uani 1 1 d . . . . .
C12 C 0.0940(15) 0.3409(10) 0.7824(15) 0.048(5) Uani 1 1 d . . . . .
H12 H 0.070223 0.309547 0.718424 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0762(13) 0.1778(8) 1.2089(12) 0.035(4) Uani 1 1 d . . . . .
C16 C 0.5504(17) 0.2314(14) 1.1992(16) 0.071(6) Uani 1 1 d . . . . .
H16 H 0.616993 0.258896 1.248893 0.085 Uiso 1 1 calc R U . . .
C17 C -0.147(2) 0.2324(14) 0.8030(15) 0.073(6) Uani 1 1 d . . . . .
H17 H -0.129233 0.260147 0.75396 0.087 Uiso 1 1 calc R U . . .
C18 C 0.0264(16) 0.1428(10) 1.2805(15) 0.053(5) Uani 1 1 d . . . . .
H18 H 0.095081 0.160043 1.284124 0.064 Uiso 1 1 calc R U . . .
C19 C 0.3622(14) 0.3735(9) 0.7877(14) 0.044(4) Uani 1 1 d . . . . .
H19 H 0.298364 0.400228 0.782939 0.053 Uiso 1 1 calc R U . . .
C20 C -0.3143(17) 0.4465(12) 1.1274(19) 0.073(6) Uani 1 1 d . . . . .
H20 H -0.360873 0.486529 1.130814 0.087 Uiso 1 1 calc R U . . .
C21 C 0.3872(13) 0.3005(9) 0.8313(13) 0.040(4) Uani 1 1 d . . . . .
C25 C 0.2462(17) 0.1440(10) 0.7204(14) 0.052(5) Uani 1 1 d . . . . .
H25 H 0.311089 0.161798 0.716927 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0737(15) 0.3728(10) 1.2129(15) 0.050(5) Uani 1 1 d . . . . .
H26 H 0.015003 0.399456 1.218443 0.06 Uiso 1 1 calc R U . . .
C27 C 0.2023(14) 0.3272(8) 0.8818(13) 0.039(4) Uani 1 1 d . . . . .
C28 C 0.0549(13) 0.3001(9) 1.1696(13) 0.043(4) Uani 1 1 d . . . . .
C34 C -0.1760(16) 0.1532(9) 1.2062(13) 0.049(5) Uani 1 1 d . . . . .
H34 H -0.245656 0.17908 1.160228 0.059 Uiso 1 1 calc R U . . .
C36 C -0.1799(13) 0.3267(8) 1.1170(13) 0.037(4) Uani 1 1 d . . . . .
C40 C -0.2556(16) 0.3977(13) 1.217(2) 0.066(6) Uani 1 1 d . . . . .
H40 H -0.263688 0.404382 1.280702 0.08 Uiso 1 1 calc R U . . .
C42 C -0.2174(18) 0.1680(15) 0.7655(19) 0.071(6) Uani 1 1 d . . . . .
H42 H -0.24696 0.151425 0.691012 0.086 Uiso 1 1 calc R U . . .
C56 C 0.0293(18) 0.3988(13) 0.784(2) 0.071(6) Uani 1 1 d . . . . .
H56 H -0.041297 0.408152 0.719085 0.085 Uiso 1 1 calc R U . . .
C60 C -0.2454(15) 0.1271(11) 0.8372(15) 0.054(5) Uani 1 1 d . . . . .
H60 H -0.292542 0.082562 0.812426 0.065 Uiso 1 1 calc R U . . .
C62 C 0.1195(16) 0.1519(9) 0.7964(14) 0.050(5) Uani 1 1 d . . . . .
H62 H 0.099069 0.175049 0.846643 0.06 Uiso 1 1 calc R U . . .
C63 C 0.0272(19) 0.0820(12) 1.3468(17) 0.070(6) Uani 1 1 d . . . . .
H63 H 0.097121 0.056927 1.393999 0.084 Uiso 1 1 calc R U . . .
C64 C 0.4164(16) 0.1302(12) 1.1610(16) 0.058(5) Uani 1 1 d . . . . .
H64 H 0.392012 0.087131 1.186724 0.069 Uiso 1 1 calc R U . . .
C67 C 0.5160(18) 0.1675(15) 1.2334(19) 0.074(7) Uani 1 1 d . . . . .
H67 H 0.560498 0.148741 1.306811 0.089 Uiso 1 1 calc R U . . .
C70 C 0.3511(15) 0.1539(10) 1.0520(15) 0.051(4) Uani 1 1 d . . . . .
H70 H 0.286099 0.125415 1.001312 0.062 Uiso 1 1 calc R U . . .
C78 C -0.2021(14) 0.1538(9) 0.9456(14) 0.047(4) Uani 1 1 d . . . . .
H78 H -0.218701 0.126529 0.995679 0.057 Uiso 1 1 calc R U . . .
C81 C 0.180(2) 0.0814(11) 0.6537(15) 0.066(6) Uani 1 1 d . . . . .
H81 H 0.203602 0.055345 0.607844 0.079 Uiso 1 1 calc R U . . .
C87 C -0.174(2) 0.0921(11) 1.2696(19) 0.074(6) Uani 1 1 d . . . . .
H87 H -0.243155 0.072633 1.262207 0.089 Uiso 1 1 calc R U . . .
C88 C 0.084(2) 0.0578(10) 0.6537(17) 0.075(7) Uani 1 1 d . . . . .
H88 H 0.0372 0.019009 0.603534 0.09 Uiso 1 1 calc R U . . .
C24 C 0.2634(19) 0.3678(14) 1.2383(16) 0.064(6) Uani 1 1 d . . . . .
H24 H 0.334067 0.392118 1.258391 0.076 Uiso 1 1 calc R U . . .
C30 C 0.1802(17) 0.4085(11) 1.2496(16) 0.062(5) Uani 1 1 d . . . . .
H30 H 0.19481 0.458899 1.28112 0.075 Uiso 1 1 calc R U . . .
C7 C 0.4298(17) 0.4083(12) 0.7505(15) 0.061(5) Uani 1 1 d . . . . .
H7 H 0.412002 0.458377 0.717951 0.074 Uiso 1 1 calc R U . . .
C2 C 0.0545(19) 0.0911(11) 0.7278(18) 0.072(6) Uani 1 1 d . . . . .
H2 H -0.009705 0.072553 0.732035 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5262(18) 0.3675(13) 0.7622(15) 0.060(6) Uani 1 1 d . . . . .
H9 H 0.577668 0.391731 0.743091 0.073 Uiso 1 1 calc R U . . .
C15 C -0.070(2) 0.0570(11) 1.3463(15) 0.071(6) Uani 1 1 d . . . . .
H15 H -0.067526 0.017701 1.39548 0.085 Uiso 1 1 calc R U . . .
C23 C 0.5447(16) 0.2946(15) 0.8002(16) 0.065(6) Uani 1 1 d . . . . .
H23 H 0.604422 0.26586 0.799392 0.078 Uiso 1 1 calc R U . . .
C14 C -0.2357(15) 0.3741(10) 1.0281(16) 0.054(5) Uani 1 1 d . . . . .
H14 H -0.228731 0.365554 0.963761 0.065 Uiso 1 1 calc R U . . .
C29 C 0.2362(16) 0.3738(10) 0.9709(15) 0.054(5) Uani 1 1 d . . . . .
H29 H 0.307347 0.365161 1.035261 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4847(14) 0.2553(12) 1.0889(13) 0.054(4) Uani 1 1 d . . . . .
H33 H 0.51141 0.296635 1.062329 0.065 Uiso 1 1 calc R U . . .
C22 C -0.1022(14) 0.2560(11) 0.9123(13) 0.052(4) Uani 1 1 d . . . . .
H22 H -0.048639 0.297154 0.938815 0.062 Uiso 1 1 calc R U . . .
C44 C 0.2454(17) 0.2945(16) 1.1992(17) 0.070(6) Uani 1 1 d . . . . .
H44 H 0.306067 0.266364 1.199305 0.084 Uiso 1 1 calc R U . . .
C55 C -0.3043(17) 0.4362(12) 1.0297(17) 0.079(7) Uani 1 1 d . . . . .
H55 H -0.342295 0.469782 0.967875 0.095 Uiso 1 1 calc R U . . .
C3 C 0.166(2) 0.4357(11) 0.9683(17) 0.072(6) Uani 1 1 d . . . . .
H3 H 0.190298 0.469581 1.029871 0.087 Uiso 1 1 calc R U . . .
N6 N 0.828(7) 0.392(5) 0.504(11) 0.087(12) Uani 0.498(3) 1 d D U P A 1
C31 C 0.7592(14) 0.4308(11) 0.5037(19) 0.078(7) Uani 0.498(3) 1 d D U P A 1
N3 N 0.481(3) 0.499(3) 0.256(2) 0.076(8) Uani 0.498(3) 1 d D U P A 1
N4 N 0.767(3) 0.451(2) 0.7859(15) 0.070(8) Uani 0.498(3) 1 d D U P A 1
C35 C 0.725(3) 0.466(2) 0.6936(14) 0.058(7) Uani 0.498(3) 1 d D U P A 1
C32 C 0.535(3) 0.492(3) 0.349(2) 0.051(7) Uani 0.498(3) 1 d D U P A 1
N37 N 0.5655(17) 0.3576(10) 0.5028(18) 0.049(5) Uani 0.502(3) 1 d G U P A 2
C38 C 0.6229(13) 0.2916(12) 0.4997(15) 0.061(4) Uani 0.502(3) 1 d G U P A 2
H38 H 0.693578 0.296265 0.500354 0.073 Uiso 0.502(3) 1 calc R U P A 2
C39 C 0.5770(16) 0.2188(10) 0.4955(17) 0.065(4) Uani 0.502(3) 1 d G U P A 2
H39 H 0.616279 0.173745 0.493281 0.078 Uiso 0.502(3) 1 calc R U P A 2
C49 C 0.4736(16) 0.2120(9) 0.4944(16) 0.053(5) Uani 0.502(3) 1 d DG U P A 2
H49 H 0.442265 0.162256 0.491565 0.064 Uiso 0.502(3) 1 calc R U P A 2
C41 C 0.4162(12) 0.2780(11) 0.4976(10) 0.055(4) Uani 0.502(3) 1 d DG U P A 2
C43 C 0.4621(16) 0.3507(10) 0.5018(14) 0.057(3) Uani 0.502(3) 1 d DG U P A 2
H43 H 0.422846 0.395808 0.503994 0.069 Uiso 0.502(3) 1 calc R U P A 2
O2 O 0.0878(18) 0.3888(12) 0.5012(17) 0.052(4) Uani 0.502(3) 1 d D U P A 2
O4 O 0.5437(18) 0.0789(9) 0.9270(14) 0.101(6) Uani 1 1 d . . . . .
H4 H 0.565724 0.058349 0.88564 0.151 Uiso 1 1 calc R U . . .
O5 O 0.1176(14) 0.0789(9) 1.0720(13) 0.097(6) Uani 1 1 d . . . . .
H5A H 0.166467 0.051066 1.122582 0.146 Uiso 1 1 calc R U . . .
C48 C 0.1370(18) 0.3271(12) 0.4985(14) 0.058(4) Uani 0.502(3) 1 d D U P A 2
C45 C 0.3083(15) 0.2740(15) 0.4969(12) 0.057(3) Uani 0.502(3) 1 d D U P A 2
H45 H 0.277847 0.223929 0.494126 0.069 Uiso 0.502(3) 1 calc R U P A 2
C46 C 0.060(2) 0.0366(14) 0.980(2) 0.094(8) Uani 1 1 d . . . . .
H46A H 0.002081 0.068732 0.921594 0.141 Uiso 1 1 calc R U . . .
H46B H 0.02436 -0.00736 0.99538 0.141 Uiso 1 1 calc R U . . .
H46C H 0.11324 0.017507 0.955522 0.141 Uiso 1 1 calc R U . . .
C47 C 0.583(2) 0.0369(14) 1.0222(18) 0.092(8) Uani 1 1 d . . . . .
H47A H 0.53856 -0.010982 1.007059 0.138 Uiso 1 1 calc R U . . .
H47B H 0.574715 0.067306 1.077857 0.138 Uiso 1 1 calc R U . . .
H47C H 0.663028 0.024121 1.05011 0.138 Uiso 1 1 calc R U . . .
O1 O 0.095(2) 0.2605(13) 0.4947(18) 0.080(5) Uani 0.502(3) 1 d D U P A 2
C50 C 0.2478(16) 0.3343(14) 0.4997(12) 0.037(4) Uani 0.502(3) 1 d D U P A 2
H50 H 0.277123 0.38478 0.502646 0.045 Uiso 0.502(3) 1 calc R U P A 2
N1 N 0.712(3) 0.5789(15) 0.551(3) 0.072(7) Uani 0.498(3) 1 d D U P A 1
C37 C 0.495(3) 0.537(3) 0.529(5) 0.114(15) Uani 0.498(3) 1 d D U P A 1
N13 N 0.419(3) 0.551(3) 0.542(5) 0.126(13) Uani 0.498(3) 1 d D U P A 1
N2 N 0.666(3) 0.5782(15) 0.460(3) 0.072(7) Uani 0.502(3) 1 d D U P A 2
N37A N 0.5092(17) 0.3853(11) 0.4980(18) 0.055(5) Uani 0.498(3) 1 d G U P A 1
C38A C 0.5580(14) 0.3188(13) 0.4828(15) 0.061(4) Uani 0.498(3) 1 d G U P A 1
H38A H 0.627615 0.321995 0.481187 0.073 Uiso 0.498(3) 1 calc R U P A 1
C39A C 0.5049(17) 0.2476(11) 0.4698(17) 0.065(4) Uani 0.498(3) 1 d G U P A 1
H39A H 0.538235 0.202134 0.459359 0.078 Uiso 0.498(3) 1 calc R U P A 1
C49A C 0.4030(17) 0.2429(10) 0.4721(16) 0.064(5) Uani 0.498(3) 1 d DG U P A 1
H49A H 0.366697 0.194258 0.463215 0.076 Uiso 0.498(3) 1 calc R U P A 1
C41A C 0.3542(12) 0.3094(12) 0.4873(10) 0.058(4) Uani 0.498(3) 1 d DG U P A 1
C43A C 0.4073(17) 0.3806(10) 0.5003(15) 0.057(5) Uani 0.498(3) 1 d DG U P A 1
H43A H 0.373915 0.426104 0.510727 0.068 Uiso 0.498(3) 1 calc R U P A 1
C45A C 0.2525(15) 0.2776(16) 0.4841(13) 0.057(3) Uani 0.498(3) 1 d D U P A 1
H45A H 0.234434 0.224041 0.473552 0.069 Uiso 0.498(3) 1 calc R U P A 1
C50A C 0.1884(18) 0.3283(17) 0.4967(13) 0.058(4) Uani 0.498(3) 1 d D U P A 1
H50A H 0.212674 0.380724 0.507026 0.069 Uiso 0.498(3) 1 calc R U P A 1
C48A C 0.0806(19) 0.3107(13) 0.4962(15) 0.057(3) Uani 0.498(3) 1 d D U P A 1
O1A O 0.026(2) 0.2497(14) 0.4858(18) 0.080(5) Uani 0.498(3) 1 d D U P A 1
O2A O 0.0449(18) 0.3751(13) 0.5104(17) 0.052(4) Uani 0.498(3) 1 d D U P A 1
C37A C 0.462(3) 0.528(3) 0.461(5) 0.114(15) Uani 0.502(3) 1 d D U P A 2
N13A N 0.371(2) 0.541(3) 0.444(5) 0.126(13) Uani 0.502(3) 1 d D U P A 2
C31A C 0.7592(14) 0.4308(11) 0.5037(19) 0.078(7) Uani 0.502(3) 1 d D U P A 2
N6A N 0.839(6) 0.405(5) 0.505(11) 0.087(12) Uani 0.502(3) 1 d D U P A 2
C35A C 0.683(3) 0.499(3) 0.6452(12) 0.058(7) Uani 0.502(3) 1 d D U P A 2
N4A N 0.723(3) 0.495(3) 0.7401(15) 0.070(8) Uani 0.502(3) 1 d D U P A 2
C32A C 0.530(3) 0.463(2) 0.3059(13) 0.051(7) Uani 0.502(3) 1 d D U P A 2
N3A N 0.480(3) 0.456(2) 0.2112(15) 0.076(8) Uani 0.502(3) 1 d D U P A 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 1.65(2) . ?
Re1 C35 2.084(13) . ?
Re1 C37 2.086(14) . ?
Re1 C31 2.113(11) . ?
Re1 C32 2.16(3) . ?
Re1 N37A 2.516(16) . ?
P2 C11 1.772(17) . ?
P2 C27 1.798(15) . ?
P2 C10 1.800(16) . ?
P2 C21 1.838(15) . ?
P3 C13 1.764(15) . ?
P3 C4 1.783(13) . ?
P3 C36 1.789(16) . ?
P3 C28 1.826(15) . ?
Re1A N2 1.65(2) . ?
Re1A C31A 2.074(11) . ?
Re1A C37A 2.082(14) . ?
Re1A C32A 2.087(13) . ?
Re1A C35A 2.100(13) . ?
Re1A N37 2.541(15) . ?
C1 C21 1.38(2) . ?
C1 C23 1.39(3) . ?
C1 H1 0.95 . ?
C4 C22 1.36(2) . ?
C4 C78 1.43(2) . ?
C5 C3 1.38(3) . ?
C5 C56 1.39(3) . ?
C5 H5 0.95 . ?
C6 C44 1.39(3) . ?
C6 C28 1.40(2) . ?
C6 H6 0.95 . ?
C8 C40 1.34(3) . ?
C8 C36 1.45(2) . ?
C8 H8 0.95 . ?
C10 C33 1.35(2) . ?
C10 C70 1.40(2) . ?
C11 C62 1.38(2) . ?
C11 C25 1.38(2) . ?
C12 C56 1.33(3) . ?
C12 C27 1.46(2) . ?
C12 H12 0.95 . ?
C13 C18 1.39(2) . ?
C13 C34 1.39(2) . ?
C16 C67 1.37(3) . ?
C16 C33 1.40(2) . ?
C16 H16 0.95 . ?
C17 C22 1.39(2) . ?
C17 C42 1.39(3) . ?
C17 H17 0.95 . ?
C18 C63 1.39(3) . ?
C18 H18 0.95 . ?
C19 C21 1.37(2) . ?
C19 C7 1.38(2) . ?
C19 H19 0.95 . ?
C20 C40 1.38(3) . ?
C20 C55 1.43(3) . ?
C20 H20 0.95 . ?
C25 C81 1.42(3) . ?
C25 H25 0.95 . ?
C26 C28 1.36(2) . ?
C26 C30 1.41(2) . ?
C26 H26 0.95 . ?
C27 C29 1.35(2) . ?
C34 C87 1.36(2) . ?
C34 H34 0.95 . ?
C36 C14 1.36(2) . ?
C40 H40 0.95 . ?
C42 C60 1.41(3) . ?
C42 H42 0.95 . ?
C56 H56 0.95 . ?
C60 C78 1.40(2) . ?
C60 H60 0.95 . ?
C62 C2 1.40(2) . ?
C62 H62 0.95 . ?
C63 C15 1.37(3) . ?
C63 H63 0.95 . ?
C64 C67 1.38(3) . ?
C64 C70 1.39(2) . ?
C64 H64 0.95 . ?
C67 H67 0.95 . ?
C70 H70 0.95 . ?
C78 H78 0.95 . ?
C81 C88 1.36(3) . ?
C81 H81 0.95 . ?
C87 C15 1.42(3) . ?
C87 H87 0.95 . ?
C88 C2 1.39(3) . ?
C88 H88 0.95 . ?
C24 C44 1.35(3) . ?
C24 C30 1.39(3) . ?
C24 H24 0.95 . ?
C30 H30 0.95 . ?
C7 C9 1.42(3) . ?
C7 H7 0.95 . ?
C2 H2 0.95 . ?
C9 C23 1.34(3) . ?
C9 H9 0.95 . ?
C15 H15 0.95 . ?
C23 H23 0.95 . ?
C14 C55 1.42(2) . ?
C14 H14 0.95 . ?
C29 C3 1.42(2) . ?
C29 H29 0.95 . ?
C33 H33 0.95 . ?
C22 H22 0.95 . ?
C44 H44 0.95 . ?
C55 H55 0.95 . ?
C3 H3 0.95 . ?
N6 C31 1.142(14) . ?
N3 C32 1.142(14) . ?
N4 C35 1.146(13) . ?
N37 C38 1.39 . ?
N37 C43 1.39 . ?
C38 C39 1.39 . ?
C38 H38 0.95 . ?
C39 C49 1.39 . ?
C39 H39 0.95 . ?
C49 C41 1.39 . ?
C49 H49 0.95 . ?
C41 C43 1.39 . ?
C41 C45 1.450(13) . ?
C43 H43 0.95 . ?
O2 C48 1.265(14) . ?
O4 C47 1.36(2) . ?
O4 H4 0.84 . ?
O5 C46 1.34(3) . ?
O5 H5A 0.84 . ?
C48 O1 1.269(14) . ?
C48 C50 1.489(14) . ?
C45 C50 1.335(14) . ?
C45 H45 0.95 . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C50 H50 0.95 . ?
C37 N13 1.151(14) . ?
N37A C38A 1.39 . ?
N37A C43A 1.39 . ?
C38A C39A 1.39 . ?
C38A H38A 0.95 . ?
C39A C49A 1.39 . ?
C39A H39A 0.95 . ?
C49A C41A 1.39 . ?
C49A H49A 0.95 . ?
C41A C43A 1.39 . ?
C41A C45A 1.456(13) . ?
C43A H43A 0.95 . ?
C45A C50A 1.299(14) . ?
C45A H45A 0.95 . ?
C50A C48A 1.480(14) . ?
C50A H50A 0.95 . ?
C48A O1A 1.256(13) . ?
C48A O2A 1.264(14) . ?
C37A N13A 1.150(14) . ?
C31A N6A 1.151(14) . ?
C35A N4A 1.153(13) . ?
C32A N3A 1.150(14) . ?

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 C35 92.6(18) . . ?
N1 Re1 C37 100(2) . . ?
C35 Re1 C37 94(2) . . ?
N1 Re1 C31 94.9(15) . . ?
C35 Re1 C31 89.1(13) . . ?
C37 Re1 C31 164.6(19) . . ?
N1 Re1 C32 105.3(18) . . ?
C35 Re1 C32 161.8(16) . . ?
C37 Re1 C32 86(2) . . ?
C31 Re1 C32 86.3(12) . . ?
N1 Re1 N37A 170.2(14) . . ?
C35 Re1 N37A 86.6(13) . . ?
C37 Re1 N37A 70.4(18) . . ?
C31 Re1 N37A 94.9(8) . . ?
C32 Re1 N37A 76.3(12) . . ?
C11 P2 C27 108.7(8) . . ?
C11 P2 C10 112.1(8) . . ?
C27 P2 C10 107.6(8) . . ?
C11 P2 C21 112.5(8) . . ?
C27 P2 C21 107.4(7) . . ?
C10 P2 C21 108.4(7) . . ?
C13 P3 C4 112.1(7) . . ?
C13 P3 C36 109.9(8) . . ?
C4 P3 C36 107.4(7) . . ?
C13 P3 C28 111.5(7) . . ?
C4 P3 C28 108.2(8) . . ?
C36 P3 C28 107.5(7) . . ?
N2 Re1A C31A 95.8(15) . . ?
N2 Re1A C37A 100(2) . . ?
C31A Re1A C37A 163.1(18) . . ?
N2 Re1A C32A 98.6(17) . . ?
C31A Re1A C32A 93.0(12) . . ?
C37A Re1A C32A 89(2) . . ?
N2 Re1A C35A 96.1(19) . . ?
C31A Re1A C35A 86.7(12) . . ?
C37A Re1A C35A 87(2) . . ?
C32A Re1A C35A 165.3(16) . . ?
N2 Re1A N37 172.5(13) . . ?
C31A Re1A N37 76.9(8) . . ?
C37A Re1A N37 86.7(17) . . ?
C32A Re1A N37 83.8(11) . . ?
C35A Re1A N37 81.9(14) . . ?
C21 C1 C23 117.4(19) . . ?
C21 C1 H1 121.3 . . ?
C23 C1 H1 121.3 . . ?
C22 C4 C78 118.4(14) . . ?
C22 C4 P3 123.2(12) . . ?
C78 C4 P3 118.3(12) . . ?
C3 C5 C56 119.1(19) . . ?
C3 C5 H5 120.5 . . ?
C56 C5 H5 120.5 . . ?
C44 C6 C28 118(2) . . ?
C44 C6 H6 120.9 . . ?
C28 C6 H6 120.9 . . ?
C40 C8 C36 119.8(19) . . ?
C40 C8 H8 120.1 . . ?
C36 C8 H8 120.1 . . ?
C33 C10 C70 119.7(15) . . ?
C33 C10 P2 122.7(12) . . ?
C70 C10 P2 117.3(12) . . ?
C62 C11 C25 121.2(16) . . ?
C62 C11 P2 119.4(12) . . ?
C25 C11 P2 119.3(14) . . ?
C56 C12 C27 118.1(18) . . ?
C56 C12 H12 121 . . ?
C27 C12 H12 121 . . ?
C18 C13 C34 120.0(15) . . ?
C18 C13 P3 121.3(14) . . ?
C34 C13 P3 118.7(11) . . ?
C67 C16 C33 118.2(19) . . ?
C67 C16 H16 120.9 . . ?
C33 C16 H16 120.9 . . ?
C22 C17 C42 120(2) . . ?
C22 C17 H17 120.1 . . ?
C42 C17 H17 120.1 . . ?
C13 C18 C63 119.0(19) . . ?
C13 C18 H18 120.5 . . ?
C63 C18 H18 120.5 . . ?
C21 C19 C7 120.0(17) . . ?
C21 C19 H19 120 . . ?
C7 C19 H19 120 . . ?
C40 C20 C55 119.4(19) . . ?
C40 C20 H20 120.3 . . ?
C55 C20 H20 120.3 . . ?
C19 C21 C1 121.9(16) . . ?
C19 C21 P2 119.8(13) . . ?
C1 C21 P2 118.3(13) . . ?
C11 C25 C81 117.8(19) . . ?
C11 C25 H25 121.1 . . ?
C81 C25 H25 121.1 . . ?
C28 C26 C30 120.2(18) . . ?
C28 C26 H26 119.9 . . ?
C30 C26 H26 119.9 . . ?
C29 C27 C12 120.1(15) . . ?
C29 C27 P2 120.5(13) . . ?
C12 C27 P2 119.1(12) . . ?
C26 C28 C6 121.0(16) . . ?
C26 C28 P3 120.2(13) . . ?
C6 C28 P3 118.8(14) . . ?
C87 C34 C13 119.9(17) . . ?
C87 C34 H34 120 . . ?
C13 C34 H34 120 . . ?
C14 C36 C8 119.2(16) . . ?
C14 C36 P3 121.6(13) . . ?
C8 C36 P3 118.7(13) . . ?
C8 C40 C20 122(2) . . ?
C8 C40 H40 118.8 . . ?
C20 C40 H40 118.8 . . ?
C17 C42 C60 120(2) . . ?
C17 C42 H42 119.8 . . ?
C60 C42 H42 119.8 . . ?
C12 C56 C5 123(2) . . ?
C12 C56 H56 118.5 . . ?
C5 C56 H56 118.5 . . ?
C78 C60 C42 118.3(18) . . ?
C78 C60 H60 120.9 . . ?
C42 C60 H60 120.9 . . ?
C11 C62 C2 119.7(18) . . ?
C11 C62 H62 120.1 . . ?
C2 C62 H62 120.1 . . ?
C15 C63 C18 122.1(18) . . ?
C15 C63 H63 118.9 . . ?
C18 C63 H63 118.9 . . ?
C67 C64 C70 121.9(19) . . ?
C67 C64 H64 119 . . ?
C70 C64 H64 119 . . ?
C16 C67 C64 120(2) . . ?
C16 C67 H67 120 . . ?
C64 C67 H67 120 . . ?
C64 C70 C10 117.5(17) . . ?
C64 C70 H70 121.2 . . ?
C10 C70 H70 121.2 . . ?
C60 C78 C4 120.8(16) . . ?
C60 C78 H78 119.6 . . ?
C4 C78 H78 119.6 . . ?
C88 C81 C25 121.8(19) . . ?
C88 C81 H81 119.1 . . ?
C25 C81 H81 119.1 . . ?
C34 C87 C15 121(2) . . ?
C34 C87 H87 119.4 . . ?
C15 C87 H87 119.4 . . ?
C81 C88 C2 119.3(18) . . ?
C81 C88 H88 120.4 . . ?
C2 C88 H88 120.4 . . ?
C44 C24 C30 121(2) . . ?
C44 C24 H24 119.3 . . ?
C30 C24 H24 119.3 . . ?
C24 C30 C26 118.1(19) . . ?
C24 C30 H30 121 . . ?
C26 C30 H30 121 . . ?
C19 C7 C9 118.3(19) . . ?
C19 C7 H7 120.9 . . ?
C9 C7 H7 120.9 . . ?
C88 C2 C62 120(2) . . ?
C88 C2 H2 120 . . ?
C62 C2 H2 120 . . ?
C23 C9 C7 119.9(19) . . ?
C23 C9 H9 120.1 . . ?
C7 C9 H9 120.1 . . ?
C63 C15 C87 117.4(18) . . ?
C63 C15 H15 121.3 . . ?
C87 C15 H15 121.3 . . ?
C9 C23 C1 122(2) . . ?
C9 C23 H23 118.9 . . ?
C1 C23 H23 118.9 . . ?
C36 C14 C55 121.2(19) . . ?
C36 C14 H14 119.4 . . ?
C55 C14 H14 119.4 . . ?
C27 C29 C3 120.0(18) . . ?
C27 C29 H29 120 . . ?
C3 C29 H29 120 . . ?
C10 C33 C16 122.1(18) . . ?
C10 C33 H33 119 . . ?
C16 C33 H33 119 . . ?
C4 C22 C17 121.8(17) . . ?
C4 C22 H22 119.1 . . ?
C17 C22 H22 119.1 . . ?
C24 C44 C6 121(2) . . ?
C24 C44 H44 119.6 . . ?
C6 C44 H44 119.6 . . ?
C14 C55 C20 117.8(19) . . ?
C14 C55 H55 121.1 . . ?
C20 C55 H55 121.1 . . ?
C5 C3 C29 119.5(19) . . ?
C5 C3 H3 120.2 . . ?
C29 C3 H3 120.2 . . ?
N6 C31 Re1 172(7) . . ?
N4 C35 Re1 177(4) . . ?
N3 C32 Re1 172(4) . . ?
C38 N37 C43 120 . . ?
C38 N37 Re1A 123.9(10) . . ?
C43 N37 Re1A 115.0(9) . . ?
N37 C38 C39 120 . . ?
N37 C38 H38 120 . . ?
C39 C38 H38 120 . . ?
C49 C39 C38 120 . . ?
C49 C39 H39 120 . . ?
C38 C39 H39 120 . . ?
C39 C49 C41 120 . . ?
C39 C49 H49 120 . . ?
C41 C49 H49 120 . . ?
C43 C41 C49 120 . . ?
C43 C41 C45 117.8(15) . . ?
C49 C41 C45 122.2(15) . . ?
C41 C43 N37 120 . . ?
C41 C43 H43 120 . . ?
N37 C43 H43 120 . . ?
C47 O4 H4 109.5 . . ?
C46 O5 H5A 109.5 . . ?
O2 C48 O1 123(2) . . ?
O2 C48 C50 117.7(18) . . ?
O1 C48 C50 120(2) . . ?
C50 C45 C41 126(2) . . ?
C50 C45 H45 117 . . ?
C41 C45 H45 117 . . ?
O5 C46 H46A 109.5 . . ?
O5 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O5 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C50 C48 124(2) . . ?
C45 C50 H50 118.1 . . ?
C48 C50 H50 118.1 . . ?
N13 C37 Re1 170(6) . . ?
C38A N37A C43A 120 . . ?
C38A N37A Re1 108.1(11) . . ?
C43A N37A Re1 131.8(10) . . ?
C39A C38A N37A 120 . . ?
C39A C38A H38A 120 . . ?
N37A C38A H38A 120 . . ?
C49A C39A C38A 120 . . ?
C49A C39A H39A 120 . . ?
C38A C39A H39A 120 . . ?
C39A C49A C41A 120 . . ?
C39A C49A H49A 120 . . ?
C41A C49A H49A 120 . . ?
C43A C41A C49A 120 . . ?
C43A C41A C45A 139.1(15) . . ?
C49A C41A C45A 100.9(15) . . ?
C41A C43A N37A 120 . . ?
C41A C43A H43A 120 . . ?
N37A C43A H43A 120 . . ?
C50A C45A C41A 115(2) . . ?
C50A C45A H45A 122.7 . . ?
C41A C45A H45A 122.7 . . ?
C45A C50A C48A 125(2) . . ?
C45A C50A H50A 117.5 . . ?
C48A C50A H50A 117.5 . . ?
O1A C48A O2A 121(2) . . ?
O1A C48A C50A 134(2) . . ?
O2A C48A C50A 105.4(18) . . ?
N13A C37A Re1A 171(6) . . ?
N6A C31A Re1A 166(6) . . ?
N4A C35A Re1A 174(4) . . ?
N3A C32A Re1A 170(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 P3 C4 C22 -150.7(15) . . . . ?
C36 P3 C4 C22 88.5(16) . . . . ?
C28 P3 C4 C22 -27.3(17) . . . . ?
C13 P3 C4 C78 25.0(15) . . . . ?
C36 P3 C4 C78 -95.8(13) . . . . ?
C28 P3 C4 C78 148.3(13) . . . . ?
C11 P2 C10 C33 151.6(14) . . . . ?
C27 P2 C10 C33 -88.9(16) . . . . ?
C21 P2 C10 C33 27.0(17) . . . . ?
C11 P2 C10 C70 -22.7(16) . . . . ?
C27 P2 C10 C70 96.8(14) . . . . ?
C21 P2 C10 C70 -147.4(13) . . . . ?
C27 P2 C11 C62 -43.4(16) . . . . ?
C10 P2 C11 C62 75.4(16) . . . . ?
C21 P2 C11 C62 -162.2(13) . . . . ?
C27 P2 C11 C25 139.3(14) . . . . ?
C10 P2 C11 C25 -101.9(15) . . . . ?
C21 P2 C11 C25 20.5(17) . . . . ?
C4 P3 C13 C18 101.5(15) . . . . ?
C36 P3 C13 C18 -139.2(14) . . . . ?
C28 P3 C13 C18 -20.0(17) . . . . ?
C4 P3 C13 C34 -79.0(15) . . . . ?
C36 P3 C13 C34 40.4(15) . . . . ?
C28 P3 C13 C34 159.5(13) . . . . ?
C34 C13 C18 C63 2(3) . . . . ?
P3 C13 C18 C63 -178.9(14) . . . . ?
C7 C19 C21 C1 1(3) . . . . ?
C7 C19 C21 P2 -179.3(13) . . . . ?
C23 C1 C21 C19 -2(3) . . . . ?
C23 C1 C21 P2 177.6(14) . . . . ?
C11 P2 C21 C19 108.3(14) . . . . ?
C27 P2 C21 C19 -11.3(15) . . . . ?
C10 P2 C21 C19 -127.3(13) . . . . ?
C11 P2 C21 C1 -71.7(15) . . . . ?
C27 P2 C21 C1 168.8(13) . . . . ?
C10 P2 C21 C1 52.8(15) . . . . ?
C62 C11 C25 C81 0(3) . . . . ?
P2 C11 C25 C81 177.7(13) . . . . ?
C56 C12 C27 C29 -2(2) . . . . ?
C56 C12 C27 P2 -175.5(14) . . . . ?
C11 P2 C27 C29 153.1(14) . . . . ?
C10 P2 C27 C29 31.5(15) . . . . ?
C21 P2 C27 C29 -84.9(15) . . . . ?
C11 P2 C27 C12 -33.3(14) . . . . ?
C10 P2 C27 C12 -154.8(12) . . . . ?
C21 P2 C27 C12 88.7(13) . . . . ?
C30 C26 C28 C6 -1(3) . . . . ?
C30 C26 C28 P3 -179.4(13) . . . . ?
C44 C6 C28 C26 3(3) . . . . ?
C44 C6 C28 P3 -178.2(14) . . . . ?
C13 P3 C28 C26 -109.3(15) . . . . ?
C4 P3 C28 C26 127.0(14) . . . . ?
C36 P3 C28 C26 11.2(16) . . . . ?
C13 P3 C28 C6 72.2(15) . . . . ?
C4 P3 C28 C6 -51.5(15) . . . . ?
C36 P3 C28 C6 -167.3(13) . . . . ?
C18 C13 C34 C87 -3(3) . . . . ?
P3 C13 C34 C87 177.0(15) . . . . ?
C40 C8 C36 C14 5(3) . . . . ?
C40 C8 C36 P3 177.1(15) . . . . ?
C13 P3 C36 C14 -153.4(13) . . . . ?
C4 P3 C36 C14 -31.3(15) . . . . ?
C28 P3 C36 C14 85.0(15) . . . . ?
C13 P3 C36 C8 34.4(14) . . . . ?
C4 P3 C36 C8 156.5(12) . . . . ?
C28 P3 C36 C8 -87.2(13) . . . . ?
C36 C8 C40 C20 -4(3) . . . . ?
C55 C20 C40 C8 1(3) . . . . ?
C22 C17 C42 C60 1(4) . . . . ?
C27 C12 C56 C5 0(3) . . . . ?
C3 C5 C56 C12 3(3) . . . . ?
C17 C42 C60 C78 1(3) . . . . ?
C25 C11 C62 C2 -2(3) . . . . ?
P2 C11 C62 C2 -179.0(14) . . . . ?
C13 C18 C63 C15 -2(3) . . . . ?
C33 C16 C67 C64 -3(3) . . . . ?
C70 C64 C67 C16 2(3) . . . . ?
C67 C64 C70 C10 -5(3) . . . . ?
C33 C10 C70 C64 8(3) . . . . ?
P2 C10 C70 C64 -177.4(14) . . . . ?
C42 C60 C78 C4 1(3) . . . . ?
C22 C4 C78 C60 -6(2) . . . . ?
P3 C4 C78 C60 178.5(14) . . . . ?
C11 C25 C81 C88 3(3) . . . . ?
C13 C34 C87 C15 6(3) . . . . ?
C25 C81 C88 C2 -6(3) . . . . ?
C44 C24 C30 C26 -4(3) . . . . ?
C28 C26 C30 C24 1(3) . . . . ?
C21 C19 C7 C9 -2(3) . . . . ?
C81 C88 C2 C62 4(3) . . . . ?
C11 C62 C2 C88 -1(3) . . . . ?
C19 C7 C9 C23 5(3) . . . . ?
C18 C63 C15 C87 4(3) . . . . ?
C34 C87 C15 C63 -6(3) . . . . ?
C7 C9 C23 C1 -7(3) . . . . ?
C21 C1 C23 C9 6(3) . . . . ?
C8 C36 C14 C55 -2(3) . . . . ?
P3 C36 C14 C55 -174.2(15) . . . . ?
C12 C27 C29 C3 1(3) . . . . ?
P2 C27 C29 C3 174.5(15) . . . . ?
C70 C10 C33 C16 -9(3) . . . . ?
P2 C10 C33 C16 177.2(16) . . . . ?
C67 C16 C33 C10 6(3) . . . . ?
C78 C4 C22 C17 8(3) . . . . ?
P3 C4 C22 C17 -176.5(16) . . . . ?
C42 C17 C22 C4 -6(3) . . . . ?
C30 C24 C44 C6 6(3) . . . . ?
C28 C6 C44 C24 -6(3) . . . . ?
C36 C14 C55 C20 -1(3) . . . . ?
C40 C20 C55 C14 2(3) . . . . ?
C56 C5 C3 C29 -4(3) . . . . ?
C27 C29 C3 C5 2(3) . . . . ?
C43 N37 C38 C39 0 . . . . ?
Re1A N37 C38 C39 -167.5(13) . . . . ?
N37 C38 C39 C49 0 . . . . ?
C38 C39 C49 C41 0 . . . . ?
C39 C49 C41 C43 0 . . . . ?
C39 C49 C41 C45 -179.9(4) . . . . ?
C49 C41 C43 N37 0 . . . . ?
C45 C41 C43 N37 179.9(4) . . . . ?
C38 N37 C43 C41 0 . . . . ?
Re1A N37 C43 C41 168.6(12) . . . . ?
C43 C41 C45 C50 0.1(10) . . . . ?
C49 C41 C45 C50 -180.0(7) . . . . ?
C41 C45 C50 C48 179.9(7) . . . . ?
O2 C48 C50 C45 -179.8(9) . . . . ?
O1 C48 C50 C45 0.0(14) . . . . ?
C43A N37A C38A C39A 0 . . . . ?
Re1 N37A C38A C39A 177.2(10) . . . . ?
N37A C38A C39A C49A 0 . . . . ?
C38A C39A C49A C41A 0 . . . . ?
C39A C49A C41A C43A 0 . . . . ?
C39A C49A C41A C45A -180.0(3) . . . . ?
C49A C41A C43A N37A 0 . . . . ?
C45A C41A C43A N37A 180.0(5) . . . . ?
C38A N37A C43A C41A 0 . . . . ?
Re1 N37A C43A C41A -176.4(13) . . . . ?
C43A C41A C45A C50A 0.0(11) . . . . ?
C49A C41A C45A C50A 179.9(7) . . . . ?
C41A C45A C50A C48A 179.8(7) . . . . ?
C45A C50A C48A O1A 0.6(17) . . . . ?
C45A C50A C48A O2A -179.7(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 68 electrons were
found in a volume of 232Å³ in 2 voids per unit cell.
This is consistent with the presence of 1[C1O1H4] and
1[C1O1H4] per Unit Cell which account for 72 electrons
per unit cell. 
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.179 0.316 0.502 66.3 19.0 '1 C1O1H4'
2 0.179 0.816 0.498 66.3 19.7 '1 C1O1H4'
3 0.425 0.727 0.979 49.5 15.4 '1 C1O1H4'
4 0.575 0.227 0.021 49.5 15.4 '1 C1O1H4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2


# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_3
_database_code_depnum_ccdc_archive 'CCDC 2391988'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-04-30 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-04-29T13:02:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C230 H178 Cu6 N32 O4 P12 Re4, 13(C H4 O)'
_chemical_formula_sum            'C243 H230 Cu6 N32 O17 P12 Re4'
_chemical_formula_weight         5368.38

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.501(2)
_cell_length_b                   18.190(3)
_cell_length_c                   22.250(3)
_cell_angle_alpha                71.562(5)
_cell_angle_beta                 72.401(5)
_cell_angle_gamma                62.918(5)
_cell_volume                     5876.5(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    57204
_cell_measurement_theta_min      1.964
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2702

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6690
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0893
_diffrn_reflns_av_unetI/netI     0.1155
_diffrn_reflns_number            57204
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.964
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             20736
_reflns_number_gt                14354
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0209P)²+10.3818P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         20736
_refine_ls_number_parameters     1532
_refine_ls_number_restraints     272
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1235
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.023
_refine_diff_density_min         -0.876
_refine_diff_density_rms         0.156

# start Validation Reply Form 
_vrf_PLAT973_compound_3          
;
RESPONSE: Our tests for the presence of crystal twins did not indicate the
twinning/presence of several domains. Therefore, this alert can be
due to the non-ideal absorption correction responsible for residual
densities as sometimes seen in the crystal data based on such heavy atoms
as rhenium. The assignment of Re metal on this position is, however,
reliable taking into account the results from other physical measurements
and the used molecular precursors in the synthesis (i.e., this is the
only such heavy atom possibly present in the structure).
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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'
O O 0.0106 0.006 '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'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
Re2 Re 0.32712(2) 0.67723(2) 0.47357(2) 0.01510(8) Uani 1 1 d . . . . .
Re1 Re 0.34494(2) 0.59972(2) 0.77632(2) 0.01987(9) Uani 1 1 d . . . . .
Cu1 Cu 0.51035(6) 0.64174(5) 0.53746(4) 0.0178(2) Uani 1 1 d . . . . .
Cu2 Cu 0.58492(6) 0.29155(6) 0.77841(4) 0.0216(2) Uani 1 1 d . . . . .
Cu3 Cu 0.15661(6) 0.64503(6) 0.71110(4) 0.0208(2) Uani 1 1 d . . . . .
P3 P 0.68229(13) 0.32289(13) 0.80452(10) 0.0206(4) Uani 1 1 d . . . . .
P2 P 0.57083(13) 0.73571(13) 0.50853(10) 0.0210(4) Uani 1 1 d . . . . .
P6 P 0.15392(13) 0.51607(13) 0.73160(10) 0.0235(5) Uani 1 1 d . . . . .
P5 P 0.02728(13) 0.74335(13) 0.74591(10) 0.0230(5) Uani 1 1 d . . . . .
P4 P 0.58217(15) 0.16565(13) 0.83953(10) 0.0261(5) Uani 1 1 d . . . . .
P1 P 0.30181(14) 0.74387(13) 0.78417(10) 0.0248(5) Uani 1 1 d . . . . .
N2 N 0.4559(4) 0.6249(4) 0.6310(3) 0.0232(15) Uani 1 1 d . . . . .
N7 N 0.5904(4) 0.5241(4) 0.5245(3) 0.0208(14) Uani 1 1 d . . . . .
C7 C 0.6234(5) 0.4542(5) 0.5224(4) 0.0207(17) Uani 1 1 d . . . . .
N3 N 0.4743(4) 0.4008(4) 0.7842(3) 0.0236(15) Uani 1 1 d . . . . .
N1L N 0.1976(4) 0.6781(4) 0.4536(3) 0.0180(14) Uani 1 1 d . . . . .
N8 N 0.6184(4) 0.2972(4) 0.6829(3) 0.0218(15) Uani 1 1 d . . . . .
N6 N 0.4151(4) 0.6706(4) 0.4937(3) 0.0172(14) Uani 1 1 d . . . . .
N9 N 0.2091(4) 0.6717(4) 0.6178(3) 0.0232(15) Uani 1 1 d . . . . .
N5 N 0.4470(4) 0.6281(4) 0.8082(3) 0.0251(16) Uani 1 1 d . . . . .
C8 C 0.6357(4) 0.3075(4) 0.6279(4) 0.0170(16) Uani 1 1 d . . . . .
C9 C 0.2530(5) 0.6702(5) 0.5665(3) 0.0190(17) Uani 1 1 d . . . . .
C2 C 0.4190(5) 0.6190(4) 0.6829(4) 0.0190(17) Uani 1 1 d . . . . .
C40 C 0.5442(5) 0.8150(5) 0.4343(4) 0.0236(18) Uani 1 1 d . . . . .
C4 C 0.3084(5) 0.5649(5) 0.8770(4) 0.0259(19) Uani 1 1 d . . . . .
C107 C 0.3252(5) 0.4619(5) 0.6660(4) 0.0272(19) Uani 1 1 d . . . . .
H107 H 0.315197 0.520081 0.654247 0.033 Uiso 1 1 calc R U . . .
C58 C 0.6501(5) 0.4658(5) 0.7032(4) 0.0242(18) Uani 1 1 d . . . . .
H58 H 0.612105 0.44748 0.694945 0.029 Uiso 1 1 calc R U . . .
C10 C 0.2577(5) 0.8095(5) 0.4590(4) 0.0221(18) Uani 1 1 d . . . . .
C12 C 0.5257(5) 0.5864(5) 0.8254(4) 0.029(2) Uani 1 1 d . . . . .
H12 H 0.557665 0.528673 0.822746 0.035 Uiso 1 1 calc R U . . .
N1 N 0.2560(4) 0.6160(4) 0.7529(3) 0.0213(15) Uani 1 1 d . . . . .
C85 C 0.0000(5) 0.7406(5) 0.8321(4) 0.031(2) Uani 1 1 d . . . . .
O1L O -0.1071(4) 0.8235(4) 0.4558(4) 0.069(2) Uani 1 1 d . . . . .
C103 C 0.2712(5) 0.3536(4) 0.7211(4) 0.0197(17) Uani 1 1 d D U . . .
H103 H 0.22524 0.336393 0.746243 0.024 Uiso 1 1 calc R U . . .
C3 C 0.4264(5) 0.4711(5) 0.7815(4) 0.0218(18) Uani 1 1 d . . . . .
C56 C 0.7058(5) 0.3536(5) 0.9108(3) 0.0183(17) Uani 1 1 d D . . . .
H56 H 0.765229 0.339254 0.889979 0.022 Uiso 1 1 calc R U . . .
C23 C 0.2137(5) 0.7943(5) 0.8454(4) 0.029(2) Uani 1 1 d . . . . .
C50 C 0.7946(5) 0.2459(5) 0.8033(4) 0.0253(19) Uani 1 1 d . . . . .
C84 C -0.0671(5) 0.7386(5) 0.7308(4) 0.0269(19) Uani 1 1 d . . . . .
C106 C 0.4059(5) 0.4014(5) 0.6467(4) 0.035(2) Uani 1 1 d D . . . .
H106 H 0.45167 0.417892 0.620073 0.042 Uiso 1 1 calc R U . . .
C57 C 0.6978(5) 0.4186(5) 0.7530(3) 0.0192(17) Uani 1 1 d . . . . .
C102 C 0.2591(5) 0.4357(5) 0.7029(4) 0.0238(18) Uani 1 1 d D . . . .
C1L C 0.2020(5) 0.6201(5) 0.4263(4) 0.028(2) Uani 1 1 d . . . . .
H1L H 0.25711 0.575719 0.416905 0.034 Uiso 1 1 calc R U . . .
C5L C 0.1186(5) 0.7397(5) 0.4677(4) 0.0266(19) Uani 1 1 d . . . . .
H5L H 0.113974 0.782009 0.486566 0.032 Uiso 1 1 calc R U . . .
C62 C 0.7525(5) 0.4451(5) 0.7648(3) 0.0206(17) Uani 1 1 d . . . . .
H62 H 0.784613 0.41282 0.798632 0.025 Uiso 1 1 calc R U . . .
C68 C 0.6376(5) 0.0756(5) 0.7994(4) 0.031(2) Uani 1 1 d . . . . .
C59 C 0.6593(5) 0.5387(5) 0.6667(4) 0.0237(18) Uani 1 1 d . . . . .
H59 H 0.626848 0.571467 0.633119 0.028 Uiso 1 1 calc R U . . .
C13 C 0.5619(6) 0.6253(6) 0.8470(4) 0.042(2) Uani 1 1 d . . . . .
H13 H 0.617187 0.594153 0.85968 0.051 Uiso 1 1 calc R U . . .
C105 C 0.4200(5) 0.3177(5) 0.6659(4) 0.039(2) Uani 1 1 d D . . . .
H105 H 0.475525 0.274854 0.654676 0.047 Uiso 1 1 calc R U . . .
C39 C 0.7314(5) 0.6192(5) 0.4658(4) 0.033(2) Uani 1 1 d . . . . .
H39 H 0.697909 0.60086 0.45188 0.04 Uiso 1 1 calc R U . . .
C51 C 0.6486(5) 0.3494(5) 0.8842(3) 0.0239(18) Uani 1 1 d D . . . .
C90 C 0.0636(6) 0.6863(5) 0.8691(4) 0.036(2) Uani 1 1 d . . . . .
H90 H 0.119023 0.650723 0.849346 0.044 Uiso 1 1 calc R U . . .
C60 C 0.7149(5) 0.5647(5) 0.6782(4) 0.0248(18) Uani 1 1 d . . . . .
H60 H 0.721886 0.61457 0.651871 0.03 Uiso 1 1 calc R U . . .
C15 C 0.4354(5) 0.7531(6) 0.8311(4) 0.033(2) Uani 1 1 d . . . . .
H15 H 0.402968 0.811117 0.832713 0.039 Uiso 1 1 calc R U . . .
C53 C 0.5333(6) 0.3929(5) 0.9735(4) 0.034(2) Uani 1 1 d . . . . .
H53 H 0.474349 0.405838 0.9953 0.041 Uiso 1 1 calc R U . . .
C61 C 0.7610(5) 0.5184(5) 0.7280(4) 0.0276(19) Uani 1 1 d . . . . .
H61 H 0.798254 0.537257 0.736646 0.033 Uiso 1 1 calc R U . . .
C14 C 0.5168(6) 0.7088(6) 0.8497(4) 0.036(2) Uani 1 1 d . . . . .
H14 H 0.540692 0.736368 0.864134 0.043 Uiso 1 1 calc R U . . .
C49 C 0.8228(6) 0.1858(5) 0.8573(4) 0.036(2) Uani 1 1 d . . . . .
H49 H 0.783819 0.18697 0.897743 0.043 Uiso 1 1 calc R U . . .
C113 C 0.0463(5) 0.5780(5) 0.6439(4) 0.032(2) Uani 1 1 d . . . . .
H113 H 0.064813 0.623194 0.631068 0.039 Uiso 1 1 calc R U . . .
C52 C 0.5622(6) 0.3691(5) 0.9147(4) 0.033(2) Uani 1 1 d . . . . .
H52 H 0.522528 0.366264 0.895183 0.04 Uiso 1 1 calc R U . . .
C28 C 0.2241(5) 0.7788(6) 0.9083(4) 0.036(2) Uani 1 1 d . . . . .
H28 H 0.279329 0.74196 0.920034 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7395(5) 0.7147(5) 0.5133(4) 0.033(2) Uani 1 1 d . . . . .
H35 H 0.712244 0.762327 0.532766 0.04 Uiso 1 1 calc R U . . .
C74 C 0.6392(6) 0.1239(6) 0.9081(4) 0.036(2) Uani 1 1 d . . . . .
C104 C 0.3497(6) 0.2986(6) 0.7024(5) 0.046(3) Uani 1 1 d D . . . .
H104 H 0.358857 0.240651 0.71517 0.055 Uiso 1 1 calc R U . . .
C16 C 0.4035(5) 0.7115(5) 0.8104(4) 0.030(2) Uani 1 1 d . . . . .
C41 C 0.6022(5) 0.8438(5) 0.3901(4) 0.0268(19) Uani 1 1 d . . . . .
H41 H 0.659272 0.825613 0.397714 0.032 Uiso 1 1 calc R U . . .
C67 C 0.4754(6) 0.1612(5) 0.8782(4) 0.030(2) Uani 1 1 d . . . . .
C3L C 0.0489(5) 0.6853(5) 0.4260(4) 0.030(2) Uani 1 1 d . . . . .
H3L H -0.00172 0.688548 0.415866 0.036 Uiso 1 1 calc R U . . .
C48 C 0.9076(6) 0.1235(6) 0.8531(5) 0.046(3) Uani 1 1 d . . . . .
H48 H 0.92613 0.082284 0.890405 0.056 Uiso 1 1 calc R U . . .
C4L C 0.0445(5) 0.7430(5) 0.4556(4) 0.0277(19) Uani 1 1 d D . . . .
C108 C 0.0766(5) 0.5112(5) 0.6954(4) 0.0264(19) Uani 1 1 d . . . . .
C54 C 0.5935(6) 0.3970(6) 0.9995(4) 0.041(2) Uani 1 1 d . . . . .
H54 H 0.576277 0.412941 1.039812 0.05 Uiso 1 1 calc R U . . .
C2L C 0.1305(5) 0.6217(5) 0.4112(4) 0.030(2) Uani 1 1 d . . . . .
H2L1 H 0.136801 0.579971 0.39096 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4948(7) 0.9260(6) 0.3222(5) 0.046(3) Uani 1 1 d . U . . .
H43 H 0.478591 0.964041 0.283234 0.056 Uiso 1 1 calc R U . . .
C83 C -0.0859(5) 0.7693(5) 0.6692(4) 0.036(2) Uani 1 1 d . . . . .
H83 H -0.051797 0.795686 0.636015 0.043 Uiso 1 1 calc R U . . .
C112 C -0.0109(6) 0.5784(6) 0.6116(4) 0.039(2) Uani 1 1 d . . . . .
H112 H -0.028901 0.621939 0.575227 0.047 Uiso 1 1 calc R U . . .
C75 C 0.6032(7) 0.1662(6) 0.9571(4) 0.044(3) Uani 1 1 d . . . . .
H75 H 0.548143 0.212734 0.956208 0.052 Uiso 1 1 calc R U . . .
C45 C 0.4597(6) 0.8417(5) 0.4234(4) 0.035(2) Uani 1 1 d . U . . .
H45 H 0.419044 0.821872 0.45502 0.042 Uiso 1 1 calc R U . . .
C73 C 0.6971(6) 0.0812(6) 0.7424(4) 0.041(2) Uani 1 1 d . . . . .
H73 H 0.705901 0.132099 0.723119 0.049 Uiso 1 1 calc R U . . .
C101 C 0.1329(5) 0.4736(5) 0.8176(4) 0.0257(19) Uani 1 1 d . . . . .
C44 C 0.4361(6) 0.8959(5) 0.3678(4) 0.039(2) Uani 1 1 d . U . . .
H44 H 0.37915 0.913296 0.360219 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1316(6) 0.8480(5) 0.8296(5) 0.039(2) Uani 1 1 d . . . . .
H24 H 0.123424 0.858468 0.786913 0.047 Uiso 1 1 calc R U . . .
C100 C 0.1987(6) 0.4451(5) 0.8517(4) 0.037(2) Uani 1 1 d . . . . .
H100 H 0.255504 0.440563 0.828632 0.045 Uiso 1 1 calc R U . . .
C66 C 0.4037(6) 0.2225(6) 0.8529(5) 0.041(2) Uani 1 1 d . . . . .
H66 H 0.40949 0.26807 0.818923 0.049 Uiso 1 1 calc R U . . .
C82 C -0.1548(6) 0.7618(6) 0.6555(6) 0.051(3) Uani 1 1 d . . . . .
H82 H -0.16725 0.783275 0.613191 0.061 Uiso 1 1 calc R U . . .
C38 C 0.8214(6) 0.5761(6) 0.4569(4) 0.043(2) Uani 1 1 d . . . . .
H38 H 0.849505 0.528257 0.437535 0.052 Uiso 1 1 calc R U . . .
C109 C 0.0464(6) 0.4466(6) 0.7145(5) 0.040(2) Uani 1 1 d D . . . .
H109 H 0.066458 0.400801 0.74918 0.048 Uiso 1 1 calc R U . . .
C99 C 0.1846(7) 0.4227(6) 0.9186(4) 0.047(3) Uani 1 1 d . . . . .
H99 H 0.230179 0.405314 0.941272 0.057 Uiso 1 1 calc R U . . .
C65 C 0.3225(6) 0.2176(6) 0.8772(5) 0.051(3) Uani 1 1 d . . . . .
H65 H 0.273014 0.259015 0.859207 0.062 Uiso 1 1 calc R U . . .
N13 N 0.4703(7) 0.0948(6) 0.9291(4) 0.072(3) Uani 1 1 d . . . . .
C6L C -0.0430(6) 0.8125(5) 0.4728(5) 0.038(2) Uani 1 1 d D . . . .
C55 C 0.6774(6) 0.3782(6) 0.9670(4) 0.036(2) Uani 1 1 d D . . . .
H55 H 0.717471 0.382759 0.985031 0.043 Uiso 1 1 calc R U . . .
N12 N 0.8520(6) 0.2424(6) 0.7444(5) 0.066(3) Uani 1 1 d . . . . .
C111 C -0.0408(6) 0.5146(6) 0.6332(5) 0.043(2) Uani 1 1 d . . . . .
H111 H -0.082202 0.516776 0.612523 0.051 Uiso 1 1 calc R U . . .
C42 C 0.5780(6) 0.8997(5) 0.3341(4) 0.041(2) Uani 1 1 d . . . . .
H42 H 0.618435 0.920664 0.303294 0.049 Uiso 1 1 calc R U . . .
C69 C 0.6267(6) 0.0013(6) 0.8272(5) 0.045(3) Uani 1 1 d . . . . .
H69 H 0.58647 -0.003467 0.866453 0.054 Uiso 1 1 calc R U . . .
C86 C -0.0809(6) 0.7921(5) 0.8619(4) 0.036(2) Uani 1 1 d . . . . .
H86 H -0.124893 0.829665 0.837128 0.043 Uiso 1 1 calc R U . . .
C46 C 0.9370(6) 0.1806(5) 0.7413(5) 0.046(3) Uani 1 1 d . . . . .
H46 H 0.976778 0.179166 0.701182 0.055 Uiso 1 1 calc R U . . .
C81 C -0.2036(7) 0.7241(7) 0.7024(6) 0.057(3) Uani 1 1 d . . . . .
H81 H -0.25024 0.719322 0.692789 0.068 Uiso 1 1 calc R U . . .
C27 C 0.1554(6) 0.8162(6) 0.9538(5) 0.048(3) Uani 1 1 d . . . . .
H27 H 0.163168 0.804416 0.996814 0.058 Uiso 1 1 calc R U . . .
C87 C -0.0976(7) 0.7888(6) 0.9267(5) 0.054(3) Uani 1 1 d . . . . .
H87 H -0.153283 0.823536 0.946712 0.064 Uiso 1 1 calc R U . . .
C37 C 0.8688(6) 0.6035(6) 0.4763(5) 0.043(2) Uani 1 1 d . . . . .
H37 H 0.930549 0.574323 0.470592 0.052 Uiso 1 1 calc R U . . .
C25 C 0.0618(6) 0.8863(6) 0.8751(5) 0.050(3) Uani 1 1 d . . . . .
H25 H 0.006116 0.922452 0.863904 0.06 Uiso 1 1 calc R U . . .
N15 N 0.0481(7) 0.4788(6) 0.8508(5) 0.077(3) Uani 1 1 d . . . . .
N14 N -0.1146(6) 0.6962(6) 0.7803(5) 0.071(3) Uani 1 1 d . . . . .
C47 C 0.9638(6) 0.1221(6) 0.7950(5) 0.052(3) Uani 1 1 d . . . . .
H47 H 1.021798 0.080192 0.792027 0.062 Uiso 1 1 calc R U . . .
C89 C 0.0466(7) 0.6836(6) 0.9350(4) 0.047(3) Uani 1 1 d . . . . .
H89 H 0.090257 0.646233 0.960024 0.057 Uiso 1 1 calc R U . . .
C26 C 0.0749(6) 0.8709(6) 0.9372(5) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.02827 0.897993 0.968578 0.06 Uiso 1 1 calc R U . . .
C77 C 0.7206(8) 0.0747(7) 1.0112(5) 0.059(3) Uani 1 1 d . . . . .
H77 H 0.748136 0.057251 1.047088 0.071 Uiso 1 1 calc R U . . .
C110 C -0.0135(6) 0.4487(6) 0.6830(5) 0.043(2) Uani 1 1 d . . . . .
H110 H -0.03437 0.405044 0.696272 0.052 Uiso 1 1 calc R U . . .
C79 C 0.7177(6) 0.0537(6) 0.9112(5) 0.045(3) Uani 1 1 d . . . . .
H79 H 0.743289 0.022229 0.878154 0.054 Uiso 1 1 calc R U . . .
C88 C -0.0332(7) 0.7348(6) 0.9635(5) 0.049(3) Uani 1 1 d . . . . .
H88 H -0.044722 0.733532 1.008251 0.058 Uiso 1 1 calc R U . . .
C36 C 0.8291(6) 0.6717(6) 0.5035(4) 0.046(3) Uani 1 1 d . . . . .
H36 H 0.863431 0.690376 0.516109 0.055 Uiso 1 1 calc R U . . .
C98 C 0.1025(8) 0.4265(7) 0.9512(5) 0.057(3) Uani 1 1 d . . . . .
H98 H 0.092001 0.409604 0.99694 0.068 Uiso 1 1 calc R U . . .
C76 C 0.6442(9) 0.1436(7) 1.0079(5) 0.065(4) Uani 1 1 d . . . . .
H76 H 0.619265 0.175872 1.040374 0.078 Uiso 1 1 calc R U . . .
C71 C 0.7329(7) -0.0612(7) 0.7416(6) 0.063(4) Uani 1 1 d . . . . .
H71 H 0.765818 -0.108991 0.722327 0.075 Uiso 1 1 calc R U . . .
C63 C 0.3875(7) 0.0931(7) 0.9542(6) 0.071(4) Uani 1 1 d . . . . .
H63 H 0.380523 0.050422 0.990547 0.085 Uiso 1 1 calc R U . . .
C80 C -0.1865(7) 0.6930(7) 0.7630(6) 0.065(3) Uani 1 1 d . . . . .
H80 H -0.222803 0.668305 0.795297 0.078 Uiso 1 1 calc R U . . .
C70 C 0.6739(7) -0.0652(7) 0.7979(6) 0.065(3) Uani 1 1 d . . . . .
H70 H 0.665797 -0.116415 0.817153 0.078 Uiso 1 1 calc R U . . .
C72 C 0.7436(6) 0.0120(6) 0.7139(5) 0.054(3) Uani 1 1 d . . . . .
H72 H 0.783485 0.015959 0.674306 0.065 Uiso 1 1 calc R U . . .
C78 C 0.7581(7) 0.0301(7) 0.9629(5) 0.059(3) Uani 1 1 d . . . . .
H78 H 0.812351 -0.017297 0.965036 0.071 Uiso 1 1 calc R U . . .
C64 C 0.3144(7) 0.1527(7) 0.9271(5) 0.056(3) Uani 1 1 d . . . . .
H64 H 0.259608 0.148138 0.943339 0.067 Uiso 1 1 calc R U . . .
C97 C 0.0357(7) 0.4543(7) 0.9188(5) 0.062(3) Uani 1 1 d . . . . .
H97 H -0.020308 0.457046 0.942663 0.075 Uiso 1 1 calc R U . . .
C34 C 0.6896(5) 0.6875(5) 0.4943(4) 0.0231(18) Uani 1 1 d . . . . .
C17A C 0.2839(8) 0.8336(5) 0.7170(5) 0.026(3) Uani 0.7 1 d G . P A 1
C18A C 0.2723(7) 0.9118(7) 0.7234(4) 0.044(4) Uani 0.7 1 d G U P A 1
H18A H 0.278513 0.917656 0.762463 0.053 Uiso 0.7 1 calc R U P A 1
C19A C 0.2517(7) 0.9814(5) 0.6728(5) 0.052(4) Uani 0.7 1 d G U P A 1
H19A H 0.243766 1.034874 0.677165 0.062 Uiso 0.7 1 calc R U P A 1
C20A C 0.2426(6) 0.9729(6) 0.6157(4) 0.046(4) Uani 0.7 1 d G U P A 1
H20A H 0.228533 1.020494 0.581043 0.056 Uiso 0.7 1 calc R U P A 1
C21A C 0.2542(7) 0.8947(7) 0.6092(5) 0.044(4) Uani 0.7 1 d G . P A 1
H21A H 0.248048 0.888895 0.570218 0.053 Uiso 0.7 1 calc R U P A 1
C22A C 0.2749(8) 0.8251(5) 0.6599(6) 0.033(3) Uani 0.7 1 d G . P A 1
H22A H 0.282795 0.771675 0.655515 0.04 Uiso 0.7 1 calc R U P A 1
N11A N 0.5468(15) 0.7616(7) 0.6299(9) 0.038(4) Uani 0.5 1 d G . P B 1
C29A C 0.5408(13) 0.8036(10) 0.6747(7) 0.042(3) Uani 0.5 1 d G U P B 1
H29A H 0.539064 0.77644 0.718947 0.05 Uiso 0.5 1 calc R U P B 1
C30A C 0.5374(10) 0.8854(11) 0.6547(6) 0.055(7) Uani 0.5 1 d G U P B 1
H30A H 0.533325 0.91415 0.685313 0.066 Uiso 0.5 1 calc R U P B 1
C31A C 0.5400(9) 0.9252(7) 0.5900(6) 0.056(6) Uani 0.5 1 d G U P B 1
H31A H 0.537662 0.981154 0.576318 0.067 Uiso 0.5 1 calc R U P B 1
C32A C 0.5460(9) 0.8832(9) 0.5452(6) 0.036(5) Uani 0.5 1 d G U P B 1
H32A H 0.547737 0.910449 0.500958 0.044 Uiso 0.5 1 calc R U P B 1
C33A C 0.5494(12) 0.8014(9) 0.5652(8) 0.023(2) Uani 0.5 1 d G . P B 1
C91A C 0.0145(4) 0.8496(3) 0.7066(3) 0.031(2) Uani 1 1 d G . . C 1
C92A C -0.0415(3) 0.9151(3) 0.7384(2) 0.0275(19) Uani 1 1 d G U . C 1
H92A H -0.068931 0.902965 0.78211 0.033 Uiso 1 1 calc R U . C 1
C93A C -0.0573(4) 0.9983(3) 0.7064(3) 0.062(3) Uani 1 1 d G . . C 1
H93A H -0.095516 1.04308 0.728181 0.074 Uiso 1 1 calc R U . C 1
C94A C -0.0171(5) 1.0161(3) 0.6425(3) 0.075(4) Uani 1 1 d G . . C 1
H94A H -0.027856 1.072996 0.620612 0.09 Uiso 1 1 calc R U . C 1
C95A C 0.0389(5) 0.9507(4) 0.6106(2) 0.082(4) Uani 1 1 d G . . C 1
H95A H 0.066388 0.962798 0.56697 0.099 Uiso 1 1 calc R U . C 1
C96A C 0.0547(4) 0.8674(4) 0.6427(3) 0.065(3) Uani 1 1 d G . . C 1
H96A H 0.092974 0.822682 0.620898 0.078 Uiso 1 1 calc R U . C 1
N4 N 0.2917(5) 0.5422(5) 0.9316(3) 0.0381(19) Uani 1 1 d . . . D 1
N10 N 0.2217(4) 0.8812(4) 0.4520(3) 0.0330(18) Uani 1 1 d . . . E 1
N11B N 0.5738(13) 0.7506(6) 0.6223(10) 0.038(4) Uani 0.5 1 d G . P B 2
C29B C 0.5529(11) 0.7902(9) 0.6726(7) 0.042(3) Uani 0.5 1 d G . P B 2
H29B H 0.574054 0.758613 0.711547 0.05 Uiso 0.5 1 calc R U P B 2
C30B C 0.5010(9) 0.8762(9) 0.6661(5) 0.031(5) Uani 0.5 1 d G U P B 2
H30B H 0.486668 0.903246 0.700496 0.038 Uiso 0.5 1 calc R U P B 2
C31B C 0.4700(8) 0.9224(6) 0.6091(6) 0.045(5) Uani 0.5 1 d G U P B 2
H31B H 0.434534 0.981153 0.604655 0.054 Uiso 0.5 1 calc R U P B 2
C32B C 0.4910(8) 0.8828(8) 0.5588(5) 0.032(4) Uani 0.5 1 d G U P B 2
H32B H 0.469785 0.914428 0.519866 0.039 Uiso 0.5 1 calc R U P B 2
C33B C 0.5429(12) 0.7969(8) 0.5653(8) 0.023(2) Uani 0.5 1 d G . P B 2
C17B C 0.304(2) 0.8237(14) 0.7096(13) 0.026(3) Uani 0.3 1 d G U P A 2
C18B C 0.3087(15) 0.8962(16) 0.7133(10) 0.035(9) Uani 0.3 1 d G U P A 2
H18B H 0.315139 0.900899 0.752589 0.041 Uiso 0.3 1 calc R U P A 2
C19B C 0.3045(15) 0.9616(13) 0.6594(12) 0.049(9) Uani 0.3 1 d G U P A 2
H19B H 0.308 1.011148 0.661868 0.058 Uiso 0.3 1 calc R U P A 2
C20B C 0.2950(16) 0.9547(15) 0.6018(10) 0.064(12) Uani 0.3 1 d G U P A 2
H20B H 0.292134 0.999464 0.564973 0.077 Uiso 0.3 1 calc R U P A 2
C21B C 0.2898(18) 0.8823(18) 0.5981(12) 0.044(4) Uani 0.3 1 d G U P A 2
H21B H 0.283405 0.877532 0.558799 0.053 Uiso 0.3 1 calc R U P A 2
C22B C 0.294(2) 0.8168(15) 0.6520(16) 0.033(3) Uani 0.3 1 d G U P A 2
H22B H 0.290544 0.767282 0.649519 0.04 Uiso 0.3 1 calc R U P A 2
C1S C -0.2703(6) 0.9515(6) 0.5574(5) 0.053(3) Uani 1 1 d . . . F 2
H1S1 H -0.295691 0.938885 0.603252 0.08 Uiso 1 1 calc R U . F 2
H1S2 H -0.259516 0.906079 0.537259 0.08 Uiso 1 1 calc R U . F 2
H1S3 H -0.310923 1.005041 0.536137 0.08 Uiso 1 1 calc R U . F 2
O1S O -0.1891(4) 0.9580(4) 0.5510(4) 0.063(2) Uani 1 1 d . U . F 2
H1S H -0.198694 1.008274 0.548956 0.094 Uiso 1 1 calc R U . F 2
C7S C 0.3428(10) 0.2371(10) 1.0446(7) 0.122(6) Uani 1 1 d D U . G 2
H7S1 H 0.280472 0.248439 1.054125 0.183 Uiso 1 1 calc R U . G 2
H7S2 H 0.377003 0.175908 1.052982 0.183 Uiso 1 1 calc R U . G 2
H7S3 H 0.359566 0.261487 0.999122 0.183 Uiso 1 1 calc R U . G 2
O7S O 0.3586(9) 0.2721(7) 1.0825(6) 0.133(4) Uani 1 1 d D . . G 2
O6S O 0.2822(7) 0.4409(7) 1.0548(4) 0.102(3) Uani 1 1 d . U . H 3
H6S H 0.289798 0.454347 1.014396 0.152 Uiso 1 1 calc R U . H 3
C6S C 0.1989(8) 0.4818(8) 1.0794(6) 0.088(4) Uani 1 1 d . U . H 3
H6S1 H 0.19537 0.51165 1.11057 0.132 Uiso 1 1 calc R U . H 3
H6S2 H 0.171565 0.441377 1.101076 0.132 Uiso 1 1 calc R U . H 3
H6S3 H 0.168423 0.522696 1.044627 0.132 Uiso 1 1 calc R U . H 3
O9S O 0.9018(14) 0.3052(14) 0.9057(10) 0.078(6) Uani 0.4 1 d D U P I 1
C9S C 0.884(3) 0.3824(18) 0.8617(17) 0.113(13) Uani 0.4 1 d D U P I 1
H9S1 H 0.82141 0.416749 0.868733 0.169 Uiso 0.4 1 calc R U P I 1
H9S2 H 0.90431 0.37253 0.817677 0.169 Uiso 0.4 1 calc R U P I 1
H9S3 H 0.915274 0.41222 0.867711 0.169 Uiso 0.4 1 calc R U P I 1
C10S C 1.0395(16) 0.2572(17) 0.8780(14) 0.096(9) Uani 0.45 1 d D U P J 2
H10A H 1.041811 0.274808 0.914435 0.144 Uiso 0.45 1 calc R U P J 2
H10B H 1.087951 0.261001 0.84256 0.144 Uiso 0.45 1 calc R U P J 2
H10C H 1.044158 0.198727 0.891466 0.144 Uiso 0.45 1 calc R U P J 2
O10S O 0.9591(10) 0.3106(11) 0.8569(8) 0.061(4) Uani 0.45 1 d D U P J 2
C2SA C 0.1703(9) 0.2356(9) 0.7110(7) 0.086(4) Uani 0.7 1 d D U P K 1
H2S1 H 0.214372 0.180717 0.702261 0.13 Uiso 0.7 1 calc R U P K 1
H2S2 H 0.17797 0.280552 0.674425 0.13 Uiso 0.7 1 calc R U P K 1
H2S3 H 0.111841 0.237084 0.717174 0.13 Uiso 0.7 1 calc R U P K 1
O2SA O 0.1803(6) 0.2481(5) 0.7679(5) 0.045(2) Uani 0.7 1 d D U P K 1
C2SB C 0.1703(9) 0.2356(9) 0.7110(7) 0.086(4) Uani 0.2 1 d D U P L 2
H2S4 H 0.219983 0.241749 0.717398 0.13 Uiso 0.2 1 calc DR U P L 2
H2S5 H 0.148388 0.202092 0.750408 0.13 Uiso 0.2 1 calc R U P L 2
H2S6 H 0.123819 0.291585 0.700964 0.13 Uiso 0.2 1 calc R U P L 2
O2SB O 0.197(3) 0.195(3) 0.6606(18) 0.116(12) Uani 0.2 1 d D U P L 2
H2S8 H 0.166006 0.226041 0.632371 0.174 Uiso 0.2 1 calc DR U P L 2
O3S O 0.3577(9) -0.0329(10) 0.8194(8) 0.067(4) Uani 0.7 1 d . U P M 1
H3S H 0.31015 0.008148 0.826639 0.101 Uiso 0.7 1 calc R U P M 1
C3S C 0.4245(12) -0.0254(11) 0.8382(9) 0.068(5) Uani 0.7 1 d . U P M 1
H3S1 H 0.41625 0.034031 0.826914 0.101 Uiso 0.7 1 calc R U P M 1
H3S2 H 0.481797 -0.058834 0.815686 0.101 Uiso 0.7 1 calc R U P M 1
H3S3 H 0.421218 -0.046181 0.884862 0.101 Uiso 0.7 1 calc R U P M 1
C11S C 0.469(2) -0.070(2) 0.8439(17) 0.048(10) Uani 0.3 1 d D U P N 2
H11A H 0.471886 -0.017027 0.841954 0.072 Uiso 0.3 1 calc R U P N 2
H11B H 0.522316 -0.104871 0.818747 0.072 Uiso 0.3 1 calc R U P N 2
H11C H 0.461906 -0.100657 0.888849 0.072 Uiso 0.3 1 calc R U P N 2
O11S O 0.3962(18) -0.053(2) 0.8181(17) 0.049(9) Uani 0.3 1 d D U P N 2
H11S H 0.410999 -0.085563 0.793558 0.074 Uiso 0.3 1 calc R U P N 2
C5S C 0.1248(15) 0.0973(18) 0.8927(13) 0.087(10) Uani 0.45 1 d D U P O 1
H5S1 H 0.113564 0.111728 0.934266 0.13 Uiso 0.45 1 calc R U P O 1
H5S2 H 0.124649 0.041284 0.90004 0.13 Uiso 0.45 1 calc R U P O 1
H5S3 H 0.079075 0.139277 0.868354 0.13 Uiso 0.45 1 calc R U P O 1
O5S O 0.2059(11) 0.0966(11) 0.8577(8) 0.054(5) Uani 0.45 1 d D U P O 1
C8S C 0.1611(18) 0.064(2) 0.8474(15) 0.048(8) Uani 0.3 1 d D U P P 2
H8S1 H 0.143228 0.063409 0.893722 0.072 Uiso 0.3 1 calc R U P P 2
H8S2 H 0.173757 0.009186 0.840095 0.072 Uiso 0.3 1 calc R U P P 2
H8S3 H 0.113881 0.108091 0.825157 0.072 Uiso 0.3 1 calc R U P P 2
O8S O 0.2345(18) 0.082(2) 0.8238(15) 0.074(8) Uani 0.3 1 d D U P P 2
H8S H 0.224052 0.128243 0.83088 0.111 Uiso 0.3 1 calc R U P P 2
H7S H 0.346(10) 0.325(3) 1.068(5) 0.111 Uiso 1 1 d D U . Q 2
H9S H 0.8885(15) 0.2757(19) 0.892(3) 0.111 Uiso 0.4 1 d D U P R 1
H10S H 0.955(8) 0.285(8) 0.833(10) 0.111 Uiso 0.45 1 d D U P S 2
H2S7 H 0.193(11) 0.205(3) 0.794(3) 0.111 Uiso 0.7 1 d D U P T 1
H5S H 0.218(7) 0.076(12) 0.825(5) 0.111 Uiso 0.45 1 d D U P U 1
O2L O -0.0399(4) 0.8579(4) 0.5070(3) 0.0424(16) Uani 1 1 d D . . V 1
H1 H -0.0890(9) 0.888(4) 0.520(4) 0.051 Uiso 1 1 d D U . W 1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re2 N6 1.672(6) . ?
Re2 C9 2.083(7) . ?
Re2 C10 2.111(8) . ?
Re2 C8 2.115(8) 2_666 ?
Re2 C7 2.121(8) 2_666 ?
Re2 N1L 2.430(6) . ?
Re1 N1 1.659(6) . ?
Re1 C3 2.100(8) . ?
Re1 C4 2.105(8) . ?
Re1 C2 2.109(8) . ?
Re1 N5 2.409(6) . ?
Re1 P1 2.426(2) . ?
Cu1 N6 1.967(6) . ?
Cu1 N2 1.999(7) . ?
Cu1 N7 2.011(6) . ?
Cu1 P2 2.235(2) . ?
Cu2 N8 2.009(6) . ?
Cu2 N3 2.054(7) . ?
Cu2 P4 2.278(2) . ?
Cu2 P3 2.293(2) . ?
Cu3 N1 2.001(6) . ?
Cu3 N9 2.002(6) . ?
Cu3 P5 2.248(2) . ?
Cu3 P6 2.263(2) . ?
P3 C50 1.819(8) . ?
P3 C51 1.838(7) . ?
P3 C57 1.843(8) . ?
P2 C33B 1.759(11) . ?
P2 C34 1.819(8) . ?
P2 C40 1.837(8) . ?
P2 C33A 1.849(12) . ?
P6 C101 1.814(8) . ?
P6 C108 1.817(8) . ?
P6 C102 1.834(8) . ?
P5 C91A 1.791(4) . ?
P5 C85 1.820(9) . ?
P5 C84 1.825(8) . ?
P4 C67 1.832(8) . ?
P4 C68 1.837(8) . ?
P4 C74 1.844(8) . ?
P1 C17A 1.809(8) . ?
P1 C23 1.819(8) . ?
P1 C16 1.820(8) . ?
P1 C17B 1.83(2) . ?
N2 C2 1.138(9) . ?
N7 C7 1.142(9) . ?
N3 C3 1.162(9) . ?
N1L C1L 1.338(9) . ?
N1L C5L 1.347(9) . ?
N8 C8 1.143(9) . ?
N9 C9 1.167(9) . ?
N5 C12 1.343(10) . ?
N5 C16 1.362(10) . ?
C40 C41 1.351(10) . ?
C40 C45 1.402(11) . ?
C4 N4 1.145(10) . ?
C107 C102 1.385(11) . ?
C107 C106 1.382(10) . ?
C107 H107 0.95 . ?
C58 C59 1.370(10) . ?
C58 C57 1.401(10) . ?
C58 H58 0.95 . ?
C10 N10 1.142(9) . ?
C12 C13 1.391(11) . ?
C12 H12 0.95 . ?
C85 C90 1.389(11) . ?
C85 C86 1.394(11) . ?
O1L C6L 1.202(9) . ?
C103 C104 1.315(10) . ?
C103 C102 1.350(9) . ?
C103 H103 0.95 . ?
C56 C55 1.337(9) . ?
C56 C51 1.346(9) . ?
C56 H56 0.95 . ?
C23 C28 1.389(11) . ?
C23 C24 1.398(11) . ?
C50 C49 1.385(11) . ?
C50 N12 1.390(11) . ?
C84 C83 1.384(11) . ?
C84 N14 1.412(11) . ?
C106 C105 1.367(10) . ?
C106 H106 0.95 . ?
C57 C62 1.368(9) . ?
C1L C2L 1.376(10) . ?
C1L H1L 0.95 . ?
C5L C4L 1.373(10) . ?
C5L H5L 0.95 . ?
C62 C61 1.373(10) . ?
C62 H62 0.95 . ?
C68 C69 1.371(12) . ?
C68 C73 1.386(12) . ?
C59 C60 1.372(10) . ?
C59 H59 0.95 . ?
C13 C14 1.369(12) . ?
C13 H13 0.95 . ?
C105 C104 1.378(12) . ?
C105 H105 0.95 . ?
C39 C34 1.368(10) . ?
C39 C38 1.386(11) . ?
C39 H39 0.95 . ?
C51 C52 1.385(11) . ?
C90 C89 1.394(11) . ?
C90 H90 0.95 . ?
C60 C61 1.385(10) . ?
C60 H60 0.95 . ?
C15 C16 1.363(10) . ?
C15 C14 1.398(11) . ?
C15 H15 0.95 . ?
C53 C54 1.384(11) . ?
C53 C52 1.383(11) . ?
C53 H53 0.95 . ?
C61 H61 0.95 . ?
C14 H14 0.95 . ?
C49 C48 1.396(11) . ?
C49 H49 0.95 . ?
C113 C112 1.394(11) . ?
C113 C108 1.402(11) . ?
C113 H113 0.95 . ?
C52 H52 0.95 . ?
C28 C27 1.374(12) . ?
C28 H28 0.95 . ?
C35 C36 1.379(11) . ?
C35 C34 1.391(10) . ?
C35 H35 0.95 . ?
C74 C75 1.362(12) . ?
C74 C79 1.387(13) . ?
C104 H104 0.95 . ?
C41 C42 1.375(11) . ?
C41 H41 0.95 . ?
C67 C66 1.376(11) . ?
C67 N13 1.386(11) . ?
C3L C4L 1.370(10) . ?
C3L C2L 1.392(11) . ?
C3L H3L 0.95 . ?
C48 C47 1.367(13) . ?
C48 H48 0.95 . ?
C4L C6L 1.510(10) . ?
C108 C109 1.399(11) . ?
C54 C55 1.361(12) . ?
C54 H54 0.95 . ?
C2L H2L1 0.95 . ?
C43 C44 1.384(13) . ?
C43 C42 1.392(12) . ?
C43 H43 0.95 . ?
C83 C82 1.401(12) . ?
C83 H83 0.95 . ?
C112 C111 1.378(12) . ?
C112 H112 0.95 . ?
C75 C76 1.374(12) . ?
C75 H75 0.95 . ?
C45 C44 1.356(11) . ?
C45 H45 0.95 . ?
C73 C72 1.382(12) . ?
C73 H73 0.95 . ?
C101 C100 1.381(11) . ?
C101 N15 1.417(12) . ?
C44 H44 0.95 . ?
C24 C25 1.387(12) . ?
C24 H24 0.95 . ?
C100 C99 1.388(12) . ?
C100 H100 0.95 . ?
C66 C65 1.392(12) . ?
C66 H66 0.95 . ?
C82 C81 1.353(14) . ?
C82 H82 0.95 . ?
C38 C37 1.362(12) . ?
C38 H38 0.95 . ?
C109 C110 1.407(11) . ?
C109 H109 0.95 . ?
C99 C98 1.382(13) . ?
C99 H99 0.95 . ?
C65 C64 1.369(13) . ?
C65 H65 0.95 . ?
N13 C63 1.398(12) . ?
C6L O2L 1.314(10) . ?
C55 H55 0.95 . ?
N12 C46 1.395(11) . ?
C111 C110 1.362(12) . ?
C111 H111 0.95 . ?
C42 H42 0.95 . ?
C69 C70 1.354(13) . ?
C69 H69 0.95 . ?
C86 C87 1.369(12) . ?
C86 H86 0.95 . ?
C46 C47 1.364(13) . ?
C46 H46 0.95 . ?
C81 C80 1.353(14) . ?
C81 H81 0.95 . ?
C27 C26 1.385(13) . ?
C27 H27 0.95 . ?
C87 C88 1.395(13) . ?
C87 H87 0.95 . ?
C37 C36 1.351(12) . ?
C37 H37 0.95 . ?
C25 C26 1.390(13) . ?
C25 H25 0.95 . ?
N15 C97 1.414(12) . ?
N14 C80 1.452(13) . ?
C47 H47 0.95 . ?
C89 C88 1.369(13) . ?
C89 H89 0.95 . ?
C26 H26 0.95 . ?
C77 C76 1.356(15) . ?
C77 C78 1.372(15) . ?
C77 H77 0.95 . ?
C110 H110 0.95 . ?
C79 C78 1.384(12) . ?
C79 H79 0.95 . ?
C88 H88 0.95 . ?
C36 H36 0.95 . ?
C98 C97 1.372(14) . ?
C98 H98 0.95 . ?
C76 H76 0.95 . ?
C71 C72 1.351(14) . ?
C71 C70 1.367(15) . ?
C71 H71 0.95 . ?
C63 C64 1.400(14) . ?
C63 H63 0.95 . ?
C80 H80 0.95 . ?
C70 H70 0.95 . ?
C72 H72 0.95 . ?
C78 H78 0.95 . ?
C64 H64 0.95 . ?
C97 H97 0.95 . ?
C17A C18A 1.39 . ?
C17A C22A 1.39 . ?
C18A C19A 1.39 . ?
C18A H18A 0.95 . ?
C19A C20A 1.39 . ?
C19A H19A 0.95 . ?
C20A C21A 1.39 . ?
C20A H20A 0.95 . ?
C21A C22A 1.39 . ?
C21A H21A 0.95 . ?
C22A H22A 0.95 . ?
N11A C29A 1.39 . ?
N11A C33A 1.39 . ?
C29A C30A 1.39 . ?
C29A H29A 0.95 . ?
C30A C31A 1.39 . ?
C30A H30A 0.95 . ?
C31A C32A 1.39 . ?
C31A H31A 0.95 . ?
C32A C33A 1.39 . ?
C32A H32A 0.95 . ?
C91A C92A 1.39 . ?
C91A C96A 1.39 . ?
C92A C93A 1.39 . ?
C92A H92A 0.95 . ?
C93A C94A 1.39 . ?
C93A H93A 0.95 . ?
C94A C95A 1.39 . ?
C94A H94A 0.95 . ?
C95A C96A 1.39 . ?
C95A H95A 0.95 . ?
C96A H96A 0.95 . ?
N11B C29B 1.39 . ?
N11B C33B 1.39 . ?
C29B C30B 1.39 . ?
C29B H29B 0.95 . ?
C30B C31B 1.39 . ?
C30B H30B 0.95 . ?
C31B C32B 1.39 . ?
C31B H31B 0.95 . ?
C32B C33B 1.39 . ?
C32B H32B 0.95 . ?
C17B C18B 1.39 . ?
C17B C22B 1.39 . ?
C18B C19B 1.39 . ?
C18B H18B 0.95 . ?
C19B C20B 1.39 . ?
C19B H19B 0.95 . ?
C20B C21B 1.39 . ?
C20B H20B 0.95 . ?
C21B C22B 1.39 . ?
C21B H21B 0.95 . ?
C22B H22B 0.95 . ?
C1S O1S 1.440(10) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
O1S H1S 0.84 . ?
C7S O7S 1.354(14) . ?
C7S H7S1 0.98 . ?
C7S H7S2 0.98 . ?
C7S H7S3 0.98 . ?
O7S H7S 0.85(2) . ?
O6S C6S 1.328(13) . ?
O6S H6S 0.84 . ?
C6S H6S1 0.98 . ?
C6S H6S2 0.98 . ?
C6S H6S3 0.98 . ?
O9S C9S 1.394(18) . ?
O9S H9S 0.84(2) . ?
C9S H9S1 0.98 . ?
C9S H9S2 0.98 . ?
C9S H9S3 0.98 . ?
C10S O10S 1.417(17) . ?
C10S H10A 0.98 . ?
C10S H10B 0.98 . ?
C10S H10C 0.98 . ?
O10S H10S 0.84(2) . ?
C2SA O2SA 1.428(13) . ?
C2SA H2S1 0.98 . ?
C2SA H2S2 0.98 . ?
C2SA H2S3 0.98 . ?
O2SA H2S7 0.79(2) . ?
C2SB O2SB 1.379(19) . ?
C2SB H2S4 0.98 . ?
C2SB H2S5 0.98 . ?
C2SB H2S6 0.98 . ?
O2SB H2S8 0.84 . ?
O3S C3S 1.43(2) . ?
O3S H3S 0.84 . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
C11S O11S 1.412(19) . ?
C11S H11A 0.98 . ?
C11S H11B 0.98 . ?
C11S H11C 0.98 . ?
O11S H11S 0.84 . ?
C5S O5S 1.393(17) . ?
C5S H5S1 0.98 . ?
C5S H5S2 0.98 . ?
C5S H5S3 0.98 . ?
O5S H5S 0.840(5) . ?
C8S O8S 1.370(18) . ?
C8S H8S1 0.98 . ?
C8S H8S2 0.98 . ?
C8S H8S3 0.98 . ?
O8S H8S 0.84 . ?
O2L H1 0.801(5) . ?

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
N6 Re2 C9 96.3(3) . . ?
N6 Re2 C10 98.4(3) . . ?
C9 Re2 C10 87.4(3) . . ?
N6 Re2 C8 101.7(3) . 2_666 ?
C9 Re2 C8 161.8(3) . 2_666 ?
C10 Re2 C8 87.6(3) . 2_666 ?
N6 Re2 C7 94.0(3) . 2_666 ?
C9 Re2 C7 94.3(3) . 2_666 ?
C10 Re2 C7 167.3(3) . 2_666 ?
C8 Re2 C7 87.0(3) 2_666 2_666 ?
N6 Re2 N1L 174.8(2) . . ?
C9 Re2 N1L 79.4(2) . . ?
C10 Re2 N1L 84.5(2) . . ?
C8 Re2 N1L 82.6(2) 2_666 . ?
C7 Re2 N1L 83.4(2) 2_666 . ?
N1 Re1 C3 106.8(3) . . ?
N1 Re1 C4 100.5(3) . . ?
C3 Re1 C4 85.3(3) . . ?
N1 Re1 C2 96.3(3) . . ?
C3 Re1 C2 85.6(3) . . ?
C4 Re1 C2 162.7(3) . . ?
N1 Re1 N5 160.0(3) . . ?
C3 Re1 N5 93.2(2) . . ?
C4 Re1 N5 81.5(3) . . ?
C2 Re1 N5 84.3(2) . . ?
N1 Re1 P1 96.8(2) . . ?
C3 Re1 P1 156.4(2) . . ?
C4 Re1 P1 90.6(2) . . ?
C2 Re1 P1 91.8(2) . . ?
N5 Re1 P1 63.19(16) . . ?
N6 Cu1 N2 103.6(2) . . ?
N6 Cu1 N7 102.8(2) . . ?
N2 Cu1 N7 103.8(3) . . ?
N6 Cu1 P2 115.70(18) . . ?
N2 Cu1 P2 112.65(19) . . ?
N7 Cu1 P2 116.65(18) . . ?
N8 Cu2 N3 101.6(2) . . ?
N8 Cu2 P4 114.68(19) . . ?
N3 Cu2 P4 120.06(19) . . ?
N8 Cu2 P3 106.42(18) . . ?
N3 Cu2 P3 101.48(18) . . ?
P4 Cu2 P3 110.99(8) . . ?
N1 Cu3 N9 101.1(2) . . ?
N1 Cu3 P5 116.87(18) . . ?
N9 Cu3 P5 116.27(19) . . ?
N1 Cu3 P6 100.25(19) . . ?
N9 Cu3 P6 107.38(19) . . ?
P5 Cu3 P6 113.11(8) . . ?
C50 P3 C51 103.9(4) . . ?
C50 P3 C57 101.7(3) . . ?
C51 P3 C57 100.3(3) . . ?
C50 P3 Cu2 119.1(3) . . ?
C51 P3 Cu2 114.4(3) . . ?
C57 P3 Cu2 114.9(2) . . ?
C33B P2 C34 103.8(7) . . ?
C33B P2 C40 103.5(6) . . ?
C34 P2 C40 104.6(4) . . ?
C34 P2 C33A 100.0(6) . . ?
C40 P2 C33A 102.3(6) . . ?
C33B P2 Cu1 115.3(6) . . ?
C34 P2 Cu1 113.2(2) . . ?
C40 P2 Cu1 115.1(3) . . ?
C33A P2 Cu1 119.5(5) . . ?
C101 P6 C108 108.3(4) . . ?
C101 P6 C102 103.3(4) . . ?
C108 P6 C102 104.2(3) . . ?
C101 P6 Cu3 111.5(3) . . ?
C108 P6 Cu3 115.3(3) . . ?
C102 P6 Cu3 113.3(3) . . ?
C91A P5 C85 106.0(3) . . ?
C91A P5 C84 101.8(3) . . ?
C85 P5 C84 103.1(4) . . ?
C91A P5 Cu3 114.0(2) . . ?
C85 P5 Cu3 115.9(3) . . ?
C84 P5 Cu3 114.5(3) . . ?
C67 P4 C68 103.0(4) . . ?
C67 P4 C74 102.5(4) . . ?
C68 P4 C74 100.6(4) . . ?
C67 P4 Cu2 117.9(3) . . ?
C68 P4 Cu2 116.5(3) . . ?
C74 P4 Cu2 113.9(3) . . ?
C17A P1 C23 98.6(5) . . ?
C17A P1 C16 112.6(5) . . ?
C23 P1 C16 106.8(4) . . ?
C23 P1 C17B 108.4(10) . . ?
C16 P1 C17B 105.9(11) . . ?
C17A P1 Re1 124.7(4) . . ?
C23 P1 Re1 123.6(3) . . ?
C16 P1 Re1 89.4(3) . . ?
C17B P1 Re1 118.5(10) . . ?
C2 N2 Cu1 174.8(6) . . ?
C7 N7 Cu1 168.1(6) . . ?
N7 C7 Re2 173.7(7) . 2_666 ?
C3 N3 Cu2 163.6(6) . . ?
C1L N1L C5L 117.5(6) . . ?
C1L N1L Re2 121.9(5) . . ?
C5L N1L Re2 120.5(5) . . ?
C8 N8 Cu2 174.2(6) . . ?
Re2 N6 Cu1 164.8(4) . . ?
C9 N9 Cu3 165.6(6) . . ?
C12 N5 C16 118.2(7) . . ?
C12 N5 Re1 139.0(6) . . ?
C16 N5 Re1 102.7(5) . . ?
N8 C8 Re2 177.7(7) . 2_666 ?
N9 C9 Re2 175.7(7) . . ?
N2 C2 Re1 173.4(6) . . ?
C41 C40 C45 120.5(8) . . ?
C41 C40 P2 123.5(6) . . ?
C45 C40 P2 115.9(6) . . ?
N4 C4 Re1 176.7(8) . . ?
C102 C107 C106 118.3(8) . . ?
C102 C107 H107 120.8 . . ?
C106 C107 H107 120.8 . . ?
C59 C58 C57 119.0(7) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
N10 C10 Re2 178.0(7) . . ?
N5 C12 C13 121.8(8) . . ?
N5 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
Re1 N1 Cu3 170.8(4) . . ?
C90 C85 C86 118.9(8) . . ?
C90 C85 P5 118.3(7) . . ?
C86 C85 P5 122.7(7) . . ?
C104 C103 C102 116.6(8) . . ?
C104 C103 H103 121.7 . . ?
C102 C103 H103 121.7 . . ?
N3 C3 Re1 177.2(7) . . ?
C55 C56 C51 118.8(7) . . ?
C55 C56 H56 120.6 . . ?
C51 C56 H56 120.6 . . ?
C28 C23 C24 118.5(8) . . ?
C28 C23 P1 122.3(6) . . ?
C24 C23 P1 119.1(7) . . ?
C49 C50 N12 118.7(8) . . ?
C49 C50 P3 122.7(6) . . ?
N12 C50 P3 118.3(7) . . ?
C83 C84 N14 120.7(8) . . ?
C83 C84 P5 119.5(6) . . ?
N14 C84 P5 119.5(7) . . ?
C105 C106 C107 120.1(8) . . ?
C105 C106 H106 120 . . ?
C107 C106 H106 120 . . ?
C62 C57 C58 120.4(7) . . ?
C62 C57 P3 120.4(6) . . ?
C58 C57 P3 119.2(6) . . ?
C103 C102 C107 122.5(7) . . ?
C103 C102 P6 119.5(6) . . ?
C107 C102 P6 117.9(6) . . ?
N1L C1L C2L 123.2(7) . . ?
N1L C1L H1L 118.4 . . ?
C2L C1L H1L 118.4 . . ?
N1L C5L C4L 121.9(7) . . ?
N1L C5L H5L 119.1 . . ?
C4L C5L H5L 119.1 . . ?
C57 C62 C61 120.1(7) . . ?
C57 C62 H62 119.9 . . ?
C61 C62 H62 119.9 . . ?
C69 C68 C73 119.7(9) . . ?
C69 C68 P4 121.5(7) . . ?
C73 C68 P4 118.6(7) . . ?
C58 C59 C60 120.6(7) . . ?
C58 C59 H59 119.7 . . ?
C60 C59 H59 119.7 . . ?
C14 C13 C12 119.3(9) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C106 C105 C104 116.8(8) . . ?
C106 C105 H105 121.6 . . ?
C104 C105 H105 121.6 . . ?
C34 C39 C38 121.4(8) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C56 C51 C52 120.9(7) . . ?
C56 C51 P3 120.6(6) . . ?
C52 C51 P3 118.4(6) . . ?
C85 C90 C89 120.4(9) . . ?
C85 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C59 C60 C61 120.2(7) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
C54 C53 C52 117.5(8) . . ?
C54 C53 H53 121.3 . . ?
C52 C53 H53 121.3 . . ?
C62 C61 C60 119.7(7) . . ?
C62 C61 H61 120.1 . . ?
C60 C61 H61 120.1 . . ?
C13 C14 C15 119.3(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C50 C49 C48 120.9(9) . . ?
C50 C49 H49 119.5 . . ?
C48 C49 H49 119.5 . . ?
C112 C113 C108 120.5(8) . . ?
C112 C113 H113 119.8 . . ?
C108 C113 H113 119.8 . . ?
C51 C52 C53 120.3(8) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C27 C28 C23 120.7(9) . . ?
C27 C28 H28 119.7 . . ?
C23 C28 H28 119.7 . . ?
C36 C35 C34 119.3(8) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
C75 C74 C79 118.8(8) . . ?
C75 C74 P4 117.7(7) . . ?
C79 C74 P4 123.5(7) . . ?
C103 C104 C105 125.7(8) . . ?
C103 C104 H104 117.2 . . ?
C105 C104 H104 117.2 . . ?
N5 C16 C15 122.7(8) . . ?
N5 C16 P1 104.6(6) . . ?
C15 C16 P1 132.6(7) . . ?
C40 C41 C42 119.6(8) . . ?
C40 C41 H41 120.2 . . ?
C42 C41 H41 120.2 . . ?
C66 C67 N13 122.6(9) . . ?
C66 C67 P4 117.9(7) . . ?
N13 C67 P4 119.5(7) . . ?
C4L C3L C2L 117.3(7) . . ?
C4L C3L H3L 121.4 . . ?
C2L C3L H3L 121.4 . . ?
C47 C48 C49 119.5(9) . . ?
C47 C48 H48 120.2 . . ?
C49 C48 H48 120.2 . . ?
C3L C4L C5L 120.9(7) . . ?
C3L C4L C6L 118.8(7) . . ?
C5L C4L C6L 120.3(7) . . ?
C109 C108 C113 118.6(8) . . ?
C109 C108 P6 125.1(7) . . ?
C113 C108 P6 116.2(6) . . ?
C55 C54 C53 119.9(8) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C1L C2L C3L 119.2(7) . . ?
C1L C2L H2L1 120.4 . . ?
C3L C2L H2L1 120.4 . . ?
C44 C43 C42 119.2(8) . . ?
C44 C43 H43 120.4 . . ?
C42 C43 H43 120.4 . . ?
C84 C83 C82 120.6(9) . . ?
C84 C83 H83 119.7 . . ?
C82 C83 H83 119.7 . . ?
C111 C112 C113 118.9(9) . . ?
C111 C112 H112 120.6 . . ?
C113 C112 H112 120.6 . . ?
C74 C75 C76 121.8(10) . . ?
C74 C75 H75 119.1 . . ?
C76 C75 H75 119.1 . . ?
C44 C45 C40 120.0(9) . . ?
C44 C45 H45 120 . . ?
C40 C45 H45 120 . . ?
C68 C73 C72 119.3(10) . . ?
C68 C73 H73 120.4 . . ?
C72 C73 H73 120.4 . . ?
C100 C101 N15 120.0(8) . . ?
C100 C101 P6 118.4(6) . . ?
N15 C101 P6 121.1(7) . . ?
C45 C44 C43 120.0(9) . . ?
C45 C44 H44 120 . . ?
C43 C44 H44 120 . . ?
C25 C24 C23 121.3(9) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C101 C100 C99 122.2(9) . . ?
C101 C100 H100 118.9 . . ?
C99 C100 H100 118.9 . . ?
C67 C66 C65 119.8(9) . . ?
C67 C66 H66 120.1 . . ?
C65 C66 H66 120.1 . . ?
C81 C82 C83 120.2(10) . . ?
C81 C82 H82 119.9 . . ?
C83 C82 H82 119.9 . . ?
C37 C38 C39 118.8(9) . . ?
C37 C38 H38 120.6 . . ?
C39 C38 H38 120.6 . . ?
C108 C109 C110 120.7(9) . . ?
C108 C109 H109 119.7 . . ?
C110 C109 H109 119.7 . . ?
C98 C99 C100 118.1(9) . . ?
C98 C99 H99 121 . . ?
C100 C99 H99 121 . . ?
C64 C65 C66 119.6(10) . . ?
C64 C65 H65 120.2 . . ?
C66 C65 H65 120.2 . . ?
C67 N13 C63 116.4(10) . . ?
O1L C6L O2L 125.4(9) . . ?
O1L C6L C4L 121.9(8) . . ?
O2L C6L C4L 112.7(7) . . ?
C56 C55 C54 122.6(8) . . ?
C56 C55 H55 118.7 . . ?
C54 C55 H55 118.7 . . ?
C50 N12 C46 119.6(9) . . ?
C110 C111 C112 122.6(9) . . ?
C110 C111 H111 118.7 . . ?
C112 C111 H111 118.7 . . ?
C41 C42 C43 120.6(9) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C70 C69 C68 119.2(10) . . ?
C70 C69 H69 120.4 . . ?
C68 C69 H69 120.4 . . ?
C87 C86 C85 120.4(9) . . ?
C87 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
C47 C46 N12 120.8(9) . . ?
C47 C46 H46 119.6 . . ?
N12 C46 H46 119.6 . . ?
C80 C81 C82 120.6(10) . . ?
C80 C81 H81 119.7 . . ?
C82 C81 H81 119.7 . . ?
C28 C27 C26 120.3(9) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C86 C87 C88 120.4(9) . . ?
C86 C87 H87 119.8 . . ?
C88 C87 H87 119.8 . . ?
C36 C37 C38 120.8(9) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C24 C25 C26 118.7(9) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C97 N15 C101 116.8(10) . . ?
C84 N14 C80 115.5(10) . . ?
C46 C47 C48 120.4(9) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
C88 C89 C90 119.9(9) . . ?
C88 C89 H89 120.1 . . ?
C90 C89 H89 120.1 . . ?
C27 C26 C25 120.5(9) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C76 C77 C78 120.1(10) . . ?
C76 C77 H77 119.9 . . ?
C78 C77 H77 119.9 . . ?
C111 C110 C109 118.6(9) . . ?
C111 C110 H110 120.7 . . ?
C109 C110 H110 120.7 . . ?
C78 C79 C74 119.2(10) . . ?
C78 C79 H79 120.4 . . ?
C74 C79 H79 120.4 . . ?
C89 C88 C87 119.9(9) . . ?
C89 C88 H88 120 . . ?
C87 C88 H88 120 . . ?
C37 C36 C35 121.0(9) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C97 C98 C99 121.1(9) . . ?
C97 C98 H98 119.4 . . ?
C99 C98 H98 119.4 . . ?
C77 C76 C75 119.4(11) . . ?
C77 C76 H76 120.3 . . ?
C75 C76 H76 120.3 . . ?
C72 C71 C70 118.8(11) . . ?
C72 C71 H71 120.6 . . ?
C70 C71 H71 120.6 . . ?
N13 C63 C64 121.8(10) . . ?
N13 C63 H63 119.1 . . ?
C64 C63 H63 119.1 . . ?
C81 C80 N14 122.3(10) . . ?
C81 C80 H80 118.8 . . ?
N14 C80 H80 118.8 . . ?
C69 C70 C71 122.2(11) . . ?
C69 C70 H70 118.9 . . ?
C71 C70 H70 118.9 . . ?
C71 C72 C73 120.8(11) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 H72 119.6 . . ?
C77 C78 C79 120.5(11) . . ?
C77 C78 H78 119.7 . . ?
C79 C78 H78 119.7 . . ?
C65 C64 C63 119.6(10) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C98 C97 N15 121.7(10) . . ?
C98 C97 H97 119.1 . . ?
N15 C97 H97 119.1 . . ?
C39 C34 C35 118.7(7) . . ?
C39 C34 P2 118.1(6) . . ?
C35 C34 P2 123.2(6) . . ?
C18A C17A C22A 120 . . ?
C18A C17A P1 121.1(7) . . ?
C22A C17A P1 118.7(7) . . ?
C19A C18A C17A 120 . . ?
C19A C18A H18A 120 . . ?
C17A C18A H18A 120 . . ?
C18A C19A C20A 120 . . ?
C18A C19A H19A 120 . . ?
C20A C19A H19A 120 . . ?
C21A C20A C19A 120 . . ?
C21A C20A H20A 120 . . ?
C19A C20A H20A 120 . . ?
C20A C21A C22A 120 . . ?
C20A C21A H21A 120 . . ?
C22A C21A H21A 120 . . ?
C21A C22A C17A 120 . . ?
C21A C22A H22A 120 . . ?
C17A C22A H22A 120 . . ?
C29A N11A C33A 120 . . ?
C30A C29A N11A 120 . . ?
C30A C29A H29A 120 . . ?
N11A C29A H29A 120 . . ?
C29A C30A C31A 120 . . ?
C29A C30A H30A 120 . . ?
C31A C30A H30A 120 . . ?
C32A C31A C30A 120 . . ?
C32A C31A H31A 120 . . ?
C30A C31A H31A 120 . . ?
C31A C32A C33A 120 . . ?
C31A C32A H32A 120 . . ?
C33A C32A H32A 120 . . ?
C32A C33A N11A 120 . . ?
C32A C33A P2 123.2(10) . . ?
N11A C33A P2 116.4(10) . . ?
C92A C91A C96A 120 . . ?
C92A C91A P5 119.7(3) . . ?
C96A C91A P5 120.1(3) . . ?
C93A C92A C91A 120 . . ?
C93A C92A H92A 120 . . ?
C91A C92A H92A 120 . . ?
C92A C93A C94A 120 . . ?
C92A C93A H93A 120 . . ?
C94A C93A H93A 120 . . ?
C95A C94A C93A 120 . . ?
C95A C94A H94A 120 . . ?
C93A C94A H94A 120 . . ?
C96A C95A C94A 120 . . ?
C96A C95A H95A 120 . . ?
C94A C95A H95A 120 . . ?
C95A C96A C91A 120 . . ?
C95A C96A H96A 120 . . ?
C91A C96A H96A 120 . . ?
C29B N11B C33B 120 . . ?
C30B C29B N11B 120 . . ?
C30B C29B H29B 120 . . ?
N11B C29B H29B 120 . . ?
C29B C30B C31B 120 . . ?
C29B C30B H30B 120 . . ?
C31B C30B H30B 120 . . ?
C32B C31B C30B 120 . . ?
C32B C31B H31B 120 . . ?
C30B C31B H31B 120 . . ?
C31B C32B C33B 120 . . ?
C31B C32B H32B 120 . . ?
C33B C32B H32B 120 . . ?
C32B C33B N11B 120 . . ?
C32B C33B P2 126.0(10) . . ?
N11B C33B P2 113.9(10) . . ?
C18B C17B C22B 120 . . ?
C18B C17B P1 117.1(17) . . ?
C22B C17B P1 122.7(18) . . ?
C19B C18B C17B 120 . . ?
C19B C18B H18B 120 . . ?
C17B C18B H18B 120 . . ?
C18B C19B C20B 120 . . ?
C18B C19B H19B 120 . . ?
C20B C19B H19B 120 . . ?
C21B C20B C19B 120 . . ?
C21B C20B H20B 120 . . ?
C19B C20B H20B 120 . . ?
C22B C21B C20B 120 . . ?
C22B C21B H21B 120 . . ?
C20B C21B H21B 120 . . ?
C21B C22B C17B 120 . . ?
C21B C22B H22B 120 . . ?
C17B C22B H22B 120 . . ?
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 . . ?
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 112(3) . . ?
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 . . ?
C9S O9S H9S 106(3) . . ?
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 . . ?
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 104(3) . . ?
O2SA C2SA H2S1 109.5 . . ?
O2SA C2SA H2S2 109.5 . . ?
H2S1 C2SA H2S2 109.5 . . ?
O2SA C2SA H2S3 109.5 . . ?
H2S1 C2SA H2S3 109.5 . . ?
H2S2 C2SA H2S3 109.5 . . ?
C2SA O2SA H2S7 111(3) . . ?
O2SB C2SB H2S4 109.5 . . ?
O2SB C2SB H2S5 109.5 . . ?
H2S4 C2SB H2S5 109.5 . . ?
O2SB C2SB H2S6 109.5 . . ?
H2S4 C2SB H2S6 109.5 . . ?
H2S5 C2SB H2S6 109.5 . . ?
C2SB O2SB H2S8 109.5 . . ?
C3S O3S H3S 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 . . ?
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 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 . . ?
C5S O5S H5S 109(2) . . ?
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 . . ?
C8S O8S H8S 109.5 . . ?
C6L O2L H1 108(2) . . ?



# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound_2
_database_code_depnum_ccdc_archive 'CCDC 2391987'
loop_
_audit_author_name
_audit_author_address
'Michal Liberka'
;Jagiellonian University
Poland
;
_audit_update_record             
;
2025-05-05 deposited with the CCDC.	2025-05-08 downloaded from the CCDC.
;

_audit_creation_date             2025-05-05T12:35:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         
'C228.22 H176 Cu6 N33.29 O0.36 P12 Re4, 20[C1O1H4]'
_chemical_formula_sum            'C228.22 H176 Cu6 N33.29 O0.36 P12 Re4'
_chemical_formula_weight         4888.17

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   17.8262(18)
_cell_length_b                   19.473(2)
_cell_length_c                   21.915(2)
_cell_angle_alpha                111.371(3)
_cell_angle_beta                 99.586(3)
_cell_angle_gamma                110.633(3)
_cell_volume                     6238.6(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    60151
_cell_measurement_theta_min      1.906
_cell_measurement_theta_max      25.027
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2435

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6834
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2009)'

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'D8Quest Eco Photon50'
_diffrn_measurement_method       ω
_diffrn_standards_number         0
_diffrn_standards_interval_time  0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0804
_diffrn_reflns_av_unetI/netI     0.1014
_diffrn_reflns_number            60151
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_full        25.027
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_Friedel_coverage         0
_reflns_number_total             22016
_reflns_number_gt                15679
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX4'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0363P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         22016
_refine_ls_number_parameters     1339
_refine_ls_number_restraints     354
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0501
_refine_ls_wR_factor_ref         0.1179
_refine_ls_wR_factor_gt          0.1051
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.445
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.125

# start Validation Reply Form 
_vrf_PLAT220_compound_2          
;
RESPONSE: A large discrepancy between maximal and minimal values of 
U(eq) of carbon (C) and nitrogen (N) atoms in the crystal structure
of compound_2 can be assigned to the significant structural disorder
of within the part of organic ligands, in particular, a pyridine-3-
carboxylic acid (3pca) ligand coordinated to the Re(V) centers. This
disorder was partially solved with two positions for the part of
related atoms. However, it was not enough to solve the problem with
the large thermal ellipsoids for the part of atoms. This structural
disorder presumably represents the intrinsic property of the
investigated molecular material as it was found repeatedly in the
structural analyses of its crystal. It was found impossible to
determine reliably more positions (with partial occupancies) for the
atoms of the mentioned ligand, thus the large thermal ellipsoids
remain to represent the structural disorder on these organic ligands.
This disorder can be also ascribed to the general moderate quality
of the crystals for this compound which we noticed when compared with 
the other analogous systems from the family of related cluster compounds.
;
# end Validation Reply Form

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
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'
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'

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
Re2 Re 0.46039(2) 0.65332(2) 0.49821(2) 0.02341(8) Uani 1 1 d D . . . .
Re1 Re 0.22791(2) 0.33680(2) 0.20030(2) 0.02429(8) Uani 1 1 d . . . . .
Cu1 Cu 0.31104(5) 0.45241(5) 0.47134(4) 0.02548(19) Uani 1 1 d . . . . .
Cu2 Cu 0.62982(5) 0.84327(5) 0.76387(4) 0.0286(2) Uani 1 1 d . . . . .
Cu3 Cu 0.36748(5) 0.54372(5) 0.22996(4) 0.02783(19) Uani 1 1 d . . . . .
P2 P 0.20441(10) 0.43914(11) 0.51461(9) 0.0279(4) Uani 1 1 d . . . . .
P5 P 0.47920(11) 0.52653(11) 0.20342(9) 0.0301(4) Uani 1 1 d . . . . .
P1 P 0.10219(11) 0.35917(11) 0.19055(9) 0.0297(4) Uani 1 1 d . . . . .
P6 P 0.31020(12) 0.59950(12) 0.17425(10) 0.0352(5) Uani 1 1 d . . . . .
P4 P 0.74979(12) 0.93468(11) 0.76262(10) 0.0380(5) Uani 1 1 d . . . . .
P3 P 0.56896(12) 0.91153(12) 0.82882(9) 0.0346(5) Uani 1 1 d . . . . .
N2 N 0.2726(3) 0.3966(3) 0.3670(3) 0.0253(12) Uani 1 1 d . . . . .
N7 N 0.3931(3) 0.4109(3) 0.4977(3) 0.0274(13) Uani 1 1 d . . . . .
N8 N 0.5553(3) 0.7677(3) 0.6650(3) 0.0264(13) Uani 1 1 d . . . . .
N3 N 0.6665(3) 0.7684(3) 0.7910(3) 0.0283(13) Uani 1 1 d . . . . .
C8 C 0.5213(4) 0.7264(4) 0.6063(3) 0.0233(14) Uani 1 1 d . . . . .
C2 C 0.2542(4) 0.3741(4) 0.3074(3) 0.0228(14) Uani 1 1 d . . . . .
N9 N 0.4002(4) 0.5982(3) 0.3331(3) 0.0343(14) Uani 1 1 d . . . . .
N1 N 0.2924(3) 0.4268(3) 0.2073(2) 0.0308(14) Uani 1 1 d . . . . .
C7 C 0.4444(4) 0.3882(4) 0.5018(3) 0.0240(15) Uani 1 1 d . . . . .
C9 C 0.4233(4) 0.6167(4) 0.3912(3) 0.0282(16) Uani 1 1 d . . . . .
N5 N 0.0995(3) 0.2266(3) 0.1890(3) 0.0341(14) Uani 1 1 d . . . . .
C89 C 0.5238(4) 0.4278(4) 0.3327(3) 0.0347(17) Uani 1 1 d D . . . .
H89 H 0.50604 0.419936 0.369189 0.042 Uiso 1 1 calc R U . . .
C3 C 0.7006(4) 0.7285(4) 0.7947(3) 0.0267(15) Uani 1 1 d . . . . .
C86 C 0.5775(3) 0.4519(3) 0.2275(3) 0.0195(13) Uani 1 1 d D . . . .
H86 H 0.594823 0.459109 0.190587 0.023 Uiso 1 1 calc R U . . .
C33 C 0.2185(4) 0.5379(4) 0.5798(3) 0.0309(16) Uani 1 1 d . . . . .
C90 C 0.4948(4) 0.4677(4) 0.3015(3) 0.0348(17) Uani 1 1 d D . . . .
H90 H 0.455187 0.486759 0.315489 0.042 Uiso 1 1 calc R U . . .
C4 C 0.1868(4) 0.2640(4) 0.0927(3) 0.0352(17) Uani 1 1 d . . . . .
C85 C 0.5235(4) 0.4801(4) 0.2496(3) 0.0311(16) Uani 1 1 d D . . . .
C16 C 0.0419(4) 0.2549(4) 0.1781(3) 0.0339(17) Uani 1 1 d . . . . .
C32 C 0.2555(4) 0.6065(4) 0.5708(3) 0.0335(17) Uani 1 1 d . . . . .
H32 H 0.266551 0.600075 0.528587 0.04 Uiso 1 1 calc R U . . .
C40 C 0.0957(4) 0.3927(4) 0.4538(3) 0.0312(16) Uani 1 1 d . . . . .
C23 C 0.0957(4) 0.4324(4) 0.2671(3) 0.0310(16) Uani 1 1 d . . . . .
C45 C 0.0764(4) 0.3297(4) 0.3906(3) 0.0349(17) Uani 1 1 d . . . . .
H45 H 0.119938 0.317296 0.377195 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1886(4) 0.3750(4) 0.5596(3) 0.0336(17) Uani 1 1 d . . . . .
C10 C 0.3905(4) 0.7217(4) 0.5026(3) 0.0348(17) Uani 1 1 d . . . . .
C17 C 0.0460(4) 0.3649(4) 0.1163(4) 0.0370(18) Uani 1 1 d . . . . .
N11 N 0.1995(4) 0.5452(4) 0.6404(3) 0.058(2) Uani 1 1 d . . . . .
C67 C 0.7985(5) 0.8936(4) 0.7009(4) 0.0397(19) Uani 1 1 d . . . . .
C88 C 0.5793(4) 0.3998(4) 0.3095(4) 0.044(2) Uani 1 1 d D . . . .
H88 H 0.599336 0.370555 0.328984 0.053 Uiso 1 1 calc R U . . .
C93 C 0.3704(5) 0.3091(5) 0.0232(4) 0.050(2) Uani 1 1 d . . . . .
H93 H 0.346316 0.251844 0.010712 0.06 Uiso 1 1 calc R U . . .
C31 C 0.2775(4) 0.6860(4) 0.6219(4) 0.0392(18) Uani 1 1 d . . . . .
H31 H 0.302896 0.732863 0.614549 0.047 Uiso 1 1 calc R U . . .
C66 C 0.7673(5) 0.8106(4) 0.6598(4) 0.045(2) Uani 1 1 d . . . . .
H66 H 0.719865 0.772996 0.664207 0.054 Uiso 1 1 calc R U . . .
C35 C 0.2595(4) 0.3722(4) 0.5946(3) 0.0362(18) Uani 1 1 d . . . . .
H35 H 0.314482 0.403513 0.595171 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1697(4) 0.4970(4) 0.3185(3) 0.0356(17) Uani 1 1 d . . . . .
H28 H 0.223288 0.503271 0.313412 0.043 Uiso 1 1 calc R U . . .
C15 C -0.0457(4) 0.2064(4) 0.1596(3) 0.0413(19) Uani 1 1 d . . . . .
H15 H -0.085099 0.227705 0.153178 0.05 Uiso 1 1 calc R U . . .
C87 C 0.6063(4) 0.4143(4) 0.2573(4) 0.046(2) Uani 1 1 d D . . . .
H87 H 0.646502 0.396618 0.242916 0.055 Uiso 1 1 calc R U . . .
C83 C 0.6354(4) 0.6166(5) 0.1894(4) 0.045(2) Uani 1 1 d . . . . .
H83 H 0.632762 0.565331 0.159945 0.054 Uiso 1 1 calc R U . . .
C12 C 0.0721(5) 0.1505(4) 0.1831(3) 0.0408(19) Uani 1 1 d . . . . .
H12 H 0.112309 0.130757 0.191814 0.049 Uiso 1 1 calc R U . . .
C49 C 0.5091(5) 0.7938(5) 0.8717(4) 0.051(2) Uani 1 1 d . . . . .
H49 H 0.512245 0.758821 0.829696 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2615(4) 0.6946(5) 0.6831(4) 0.049(2) Uani 1 1 d . . . . .
H30 H 0.277676 0.747984 0.719077 0.059 Uiso 1 1 calc R U . . .
C91 C 0.4443(4) 0.4516(4) 0.1131(3) 0.0324(17) Uani 1 1 d . . . . .
N14A N 0.5747(5) 0.6946(4) 0.2624(4) 0.077(3) Uani 1 1 d . . . . .
C92 C 0.4086(5) 0.3676(5) 0.0944(4) 0.046(2) Uani 1 1 d . . . . .
H92 H 0.409968 0.349665 0.129288 0.056 Uiso 1 1 calc R U . . .
C27 C 0.1659(5) 0.5521(5) 0.3769(4) 0.047(2) Uani 1 1 d . . . . .
H27 H 0.217105 0.596788 0.412149 0.056 Uiso 1 1 calc R U . . .
C84 C 0.5710(4) 0.6177(4) 0.2172(3) 0.0325(17) Uani 1 1 d . . . . .
C102 C 0.3900(5) 0.6905(5) 0.1746(4) 0.0429(19) Uani 1 1 d . . . . .
C108 C 0.2383(5) 0.6371(5) 0.2104(4) 0.044(2) Uani 1 1 d . . . . .
N16 N 0.2277(4) 0.4478(5) 0.0571(4) 0.072(2) Uani 1 1 d . U . . .
C101 C 0.2489(5) 0.5325(5) 0.0821(4) 0.0398(18) Uani 1 1 d . U . . .
C44 C -0.0063(5) 0.2843(5) 0.3463(4) 0.051(2) Uani 1 1 d . . . . .
H44 H -0.020261 0.238595 0.303123 0.061 Uiso 1 1 calc R U . . .
C103 C 0.4166(5) 0.7683(5) 0.2286(4) 0.051(2) Uani 1 1 d . . . . .
H103 H 0.39027 0.775652 0.263232 0.061 Uiso 1 1 calc R U . . .
C107 C 0.4274(5) 0.6806(5) 0.1254(4) 0.047(2) Uani 1 1 d . . . . .
H107 H 0.408556 0.626925 0.088651 0.056 Uiso 1 1 calc R U . . .
C96 C 0.4402(5) 0.4748(5) 0.0612(4) 0.048(2) Uani 1 1 d . . . . .
H96 H 0.463703 0.531888 0.073341 0.058 Uiso 1 1 calc R U . . .
C13 C -0.0136(5) 0.0998(5) 0.1645(4) 0.050(2) Uani 1 1 d . . . . .
H13 H -0.031567 0.045936 0.160846 0.06 Uiso 1 1 calc R U . . .
C41 C 0.0357(4) 0.4143(5) 0.4722(4) 0.043(2) Uani 1 1 d . . . . .
H41 H 0.050172 0.45988 0.51574 0.051 Uiso 1 1 calc R U . . .
C100 C 0.2240(5) 0.5607(5) 0.0378(4) 0.046(2) Uani 1 1 d . . . . .
H100 H 0.239024 0.617871 0.055011 0.055 Uiso 1 1 calc R U . . .
C57 C 0.6338(5) 1.0225(5) 0.8838(4) 0.042(2) Uani 1 1 d . . . . .
C43 C -0.0681(5) 0.3034(5) 0.3631(4) 0.050(2) Uani 1 1 d . . . . .
H43 H -0.125156 0.272264 0.331748 0.06 Uiso 1 1 calc R U . . .
C56 C 0.4686(5) 0.9039(5) 0.7147(4) 0.051(2) Uani 1 1 d . . . . .
H56 H 0.509391 0.893734 0.694845 0.062 Uiso 1 1 calc R U . . .
C82 C 0.7037(5) 0.6899(6) 0.2044(4) 0.059(2) Uani 1 1 d . . . . .
H82 H 0.747157 0.689009 0.184748 0.07 Uiso 1 1 calc R U . . .
C22 C 0.0423(5) 0.4363(5) 0.1227(4) 0.051(2) Uani 1 1 d . . . . .
H22 H 0.068921 0.483649 0.166968 0.061 Uiso 1 1 calc R U . . .
C62 C 0.6168(5) 1.0826(5) 0.8742(4) 0.045(2) Uani 1 1 d . . . . .
H62 H 0.566078 1.066514 0.838924 0.054 Uiso 1 1 calc R U . . .
C65 C 0.8034(5) 0.7809(5) 0.6125(5) 0.059(3) Uani 1 1 d . . . . .
H65 H 0.779088 0.723171 0.583022 0.071 Uiso 1 1 calc R U . . .
C68 C 0.8377(5) 0.9941(5) 0.8463(4) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.0168(5) 0.4235(5) 0.2742(4) 0.052(2) Uani 1 1 d . . . . .
H24 H -0.03477 0.379507 0.238829 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4749(4) 0.9106(4) 0.7799(4) 0.0399(19) Uani 1 1 d . . . . .
C109 C 0.2503(6) 0.6606(5) 0.2795(5) 0.063(3) Uani 1 1 d . . . . .
H109 H 0.29524 0.658503 0.307763 0.076 Uiso 1 1 calc R U . . .
C29 C 0.2220(4) 0.6254(5) 0.6920(3) 0.044(2) Uani 1 1 d . . . . .
H29 H 0.209696 0.632019 0.733746 0.053 Uiso 1 1 calc R U . . .
C58 C 0.7053(5) 1.0463(5) 0.9349(3) 0.048(2) Uani 1 1 d . . . . .
H58 H 0.71817 1.005964 0.942221 0.057 Uiso 1 1 calc R U . . .
C81 C 0.7078(6) 0.7628(6) 0.2473(5) 0.066(3) Uani 1 1 d . . . . .
H81 H 0.755001 0.812566 0.257416 0.079 Uiso 1 1 calc R U . . .
C94 C 0.3675(5) 0.3335(5) -0.0278(4) 0.052(2) Uani 1 1 d . . . . .
H94 H 0.341996 0.293767 -0.075526 0.062 Uiso 1 1 calc R U . . .
C104 C 0.4819(6) 0.8347(5) 0.2312(5) 0.065(3) Uani 1 1 d . . . . .
H104 H 0.50069 0.888306 0.267998 0.078 Uiso 1 1 calc R U . . .
C36 C 0.2496(6) 0.3235(5) 0.6285(4) 0.060(2) Uani 1 1 d . . . . .
H36 H 0.297562 0.320582 0.651664 0.072 Uiso 1 1 calc R U . . .
C50 C 0.5344(6) 0.8760(5) 0.8892(4) 0.054(2) Uani 1 1 d . . . . .
C14 C -0.0728(5) 0.1271(5) 0.1512(4) 0.050(2) Uani 1 1 d . . . . .
H14 H -0.131925 0.091526 0.136254 0.06 Uiso 1 1 calc R U . . .
C18 C 0.0097(5) 0.2988(5) 0.0515(4) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.013789 0.249663 0.04582 0.061 Uiso 1 1 calc R U . . .
C95 C 0.4024(5) 0.4169(5) -0.0089(4) 0.056(2) Uani 1 1 d . . . . .
H95 H 0.400688 0.434899 -0.043816 0.067 Uiso 1 1 calc R U . . .
N13 N 0.8683(5) 0.9479(5) 0.6956(5) 0.089(3) Uani 1 1 d . . . . .
C97 C 0.1795(5) 0.3930(5) -0.0146(4) 0.058(2) Uani 1 1 d . . . . .
H97 H 0.163479 0.335627 -0.032621 0.07 Uiso 1 1 calc R U . . .
C61 C 0.6723(5) 1.1661(5) 0.9151(4) 0.050(2) Uani 1 1 d . . . . .
H61 H 0.660124 1.206724 0.90758 0.06 Uiso 1 1 calc R U . . .
C60 C 0.7442(5) 1.1889(5) 0.9659(4) 0.060(3) Uani 1 1 d . . . . .
H60 H 0.783839 1.245355 0.994093 0.072 Uiso 1 1 calc R U . . .
C80 C 0.6469(5) 0.7678(5) 0.2766(5) 0.058(2) Uani 1 1 d . . . . .
H80 H 0.652584 0.820252 0.306661 0.069 Uiso 1 1 calc R U . . .
C69 C 0.8303(5) 0.9660(5) 0.8956(4) 0.058(3) Uani 1 1 d . . . . .
H69 H 0.77995 0.919583 0.886749 0.07 Uiso 1 1 calc R U . . .
C105 C 0.5206(5) 0.8248(6) 0.1810(5) 0.064(3) Uani 1 1 d . . . . .
H105 H 0.565899 0.871121 0.183647 0.077 Uiso 1 1 calc R U . . .
C73 C 0.9103(5) 1.0605(5) 0.8591(4) 0.058(2) Uani 1 1 d . . . . .
H73 H 0.915713 1.079076 0.824823 0.07 Uiso 1 1 calc R U . . .
C52 C 0.4168(5) 0.9240(5) 0.8092(4) 0.053(2) Uani 1 1 d . . . . .
H52 H 0.421226 0.928445 0.854429 0.064 Uiso 1 1 calc R U . . .
C71 C 0.9702(6) 1.0749(6) 0.9705(5) 0.081(4) Uani 1 1 d . . . . .
H71 H 1.016274 1.103807 1.013239 0.098 Uiso 1 1 calc R U . . .
C106 C 0.4930(6) 0.7475(6) 0.1274(5) 0.063(3) Uani 1 1 d . . . . .
H106 H 0.518405 0.739776 0.092139 0.076 Uiso 1 1 calc R U . . .
C19 C -0.0331(5) 0.3011(6) -0.0062(4) 0.062(3) Uani 1 1 d . . . . .
H19 H -0.059676 0.253902 -0.050526 0.075 Uiso 1 1 calc R U . . .
C42 C -0.0470(5) 0.3691(5) 0.4268(4) 0.065(3) Uani 1 1 d . . . . .
H42 H -0.089958 0.383253 0.439402 0.078 Uiso 1 1 calc R U . . .
C26 C 0.0887(6) 0.5435(6) 0.3851(5) 0.067(3) Uani 1 1 d . . . . .
H26 H 0.086421 0.581404 0.426053 0.081 Uiso 1 1 calc R U . . .
C48 C 0.4794(6) 0.7618(6) 0.9140(5) 0.070(3) Uani 1 1 d . U . . .
H48 H 0.461415 0.704736 0.900647 0.084 Uiso 1 1 calc R U . . .
C39 C 0.1101(5) 0.3283(6) 0.5579(5) 0.074(3) Uani 1 1 d . . . . .
H39 H 0.061467 0.328414 0.532595 0.088 Uiso 1 1 calc R U . . .
C20 C -0.0357(6) 0.3740(7) 0.0030(5) 0.072(3) Uani 1 1 d . . . . .
H20 H -0.063796 0.377585 -0.03577 0.087 Uiso 1 1 calc R U . . .
C25 C 0.0157(6) 0.4800(6) 0.3336(5) 0.068(3) Uani 1 1 d . . . . .
H25 H -0.037583 0.474573 0.339011 0.081 Uiso 1 1 calc R U . . .
C98 C 0.1567(6) 0.4248(7) -0.0572(4) 0.071(3) Uani 1 1 d . . . . .
H98 H 0.125963 0.389231 -0.105369 0.086 Uiso 1 1 calc R U . . .
C59 C 0.7582(6) 1.1269(6) 0.9754(4) 0.075(3) Uani 1 1 d . . . . .
H59 H 0.80719 1.142238 1.012004 0.089 Uiso 1 1 calc R U . . .
C37 C 0.1707(6) 0.2798(6) 0.6286(5) 0.081(3) Uani 1 1 d . . . . .
H37 H 0.163775 0.248432 0.65354 0.097 Uiso 1 1 calc R U . . .
C111 C 0.1280(7) 0.6861(7) 0.2640(7) 0.093(4) Uani 1 1 d . . . . .
H111 H 0.088151 0.701505 0.281764 0.111 Uiso 1 1 calc R U . . .
C21 C 0.0013(6) 0.4409(6) 0.0669(5) 0.075(3) Uani 1 1 d . . . . .
H21 H -0.001347 0.490697 0.072644 0.09 Uiso 1 1 calc R U . . .
C113 C 0.1742(5) 0.6397(5) 0.1712(5) 0.061(3) Uani 1 1 d . . . . .
H113 H 0.167884 0.624428 0.123542 0.073 Uiso 1 1 calc R U . . .
C70 C 0.8975(6) 1.0062(6) 0.9586(4) 0.075(3) Uani 1 1 d . . . . .
H70 H 0.893736 0.987176 0.992696 0.09 Uiso 1 1 calc R U . . .
C72 C 0.9745(6) 1.1000(6) 0.9205(5) 0.075(3) Uani 1 1 d . . . . .
H72 H 1.024216 1.146798 0.928938 0.09 Uiso 1 1 calc R U . . .
C99 C 0.1783(5) 0.5085(7) -0.0303(5) 0.069(3) Uani 1 1 d . . . . .
H99 H 0.160685 0.529209 -0.060127 0.083 Uiso 1 1 calc R U . . .
C110 C 0.1949(7) 0.6878(6) 0.3083(6) 0.084(3) Uani 1 1 d . . . . .
H110 H 0.203029 0.706718 0.356576 0.101 Uiso 1 1 calc R U . . .
C55 C 0.4036(6) 0.9117(5) 0.6765(5) 0.080(4) Uani 1 1 d . . . . .
H55 H 0.399534 0.907623 0.631462 0.096 Uiso 1 1 calc R U . . .
C64 C 0.8735(6) 0.8329(5) 0.6073(5) 0.074(3) Uani 1 1 d . . . . .
H64 H 0.900583 0.812218 0.576351 0.089 Uiso 1 1 calc R U . . .
C54 C 0.3458(6) 0.9254(6) 0.7077(6) 0.087(4) Uani 1 1 d . . . . .
H54 H 0.300577 0.931221 0.683822 0.104 Uiso 1 1 calc R U . . .
C63 C 0.9040(7) 0.9157(6) 0.6477(6) 0.095(4) Uani 1 1 d . . . . .
H63 H 0.951381 0.952718 0.642741 0.113 Uiso 1 1 calc R U . . .
C53 C 0.3528(7) 0.9310(6) 0.7735(7) 0.091(4) Uani 1 1 d . . . . .
H53 H 0.311849 0.939858 0.79383 0.109 Uiso 1 1 calc R U . . .
C112 C 0.1185(7) 0.6628(7) 0.1957(6) 0.096(4) Uani 1 1 d . . . . .
H112 H 0.073311 0.662838 0.165851 0.116 Uiso 1 1 calc R U . . .
C47 C 0.4755(8) 0.8116(7) 0.9758(6) 0.107(4) Uani 1 1 d . U . . .
H47 H 0.451658 0.78858 1.003548 0.129 Uiso 1 1 calc R U . . .
N12 N 0.5359(7) 0.9298(6) 0.9535(5) 0.126(4) Uani 1 1 d . U . . .
C38 C 0.1004(6) 0.2815(8) 0.5919(6) 0.109(5) Uani 1 1 d . . . . .
H38 H 0.04513 0.2497 0.590573 0.131 Uiso 1 1 calc R U . . .
C46 C 0.5063(9) 0.8945(8) 0.9968(7) 0.128(5) Uani 1 1 d . U . . .
H46 H 0.50793 0.929429 1.041126 0.153 Uiso 1 1 calc R U . . .
N6 N 0.3873(3) 0.5674(3) 0.4940(2) 0.0265(13) Uani 1 1 d . . . . .
N1L N 0.5707(7) 0.7626(7) 0.4885(8) 0.021(3) Uani 0.4464 1 d DG U P A 1
C1L C 0.6543(8) 0.7736(7) 0.5036(7) 0.073(4) Uani 0.4464 1 d G U P A 1
H1L H 0.669414 0.738714 0.518472 0.087 Uiso 0.4464 1 calc R U P A 1
C2L C 0.7156(6) 0.8357(9) 0.4969(8) 0.075(4) Uani 0.4464 1 d G U P A 1
H2L H 0.772747 0.843276 0.507188 0.09 Uiso 0.4464 1 calc R U P A 1
C3L C 0.6935(7) 0.8868(7) 0.4751(7) 0.080(4) Uani 0.4464 1 d DG U P A 1
H3L H 0.735432 0.929242 0.470557 0.096 Uiso 0.4464 1 calc R U P A 1
C4L C 0.6099(8) 0.8757(5) 0.4601(5) 0.079(3) Uani 0.4464 1 d DG U P A 1
C5LA C 0.5486(6) 0.8136(7) 0.4668(7) 0.067(4) Uani 0.4464 1 d DG U P A 1
H5L H 0.491449 0.806084 0.456495 0.081 Uiso 0.4464 1 calc R U P A 1
C74 C 0.7332(5) 1.0088(5) 0.7386(5) 0.049(2) Uani 1 1 d . . . . .
C75 C 0.7541(6) 1.0889(5) 0.7832(6) 0.078(3) Uani 1 1 d . . . . .
H75 H 0.783396 1.110112 0.831333 0.094 Uiso 1 1 calc R U . . .
C76 C 0.7337(7) 1.1397(6) 0.7603(7) 0.091(4) Uani 1 1 d . . . . .
H76 H 0.752477 1.195969 0.791741 0.109 Uiso 1 1 calc R U . . .
C77 C 0.6872(9) 1.1091(9) 0.6933(8) 0.126(5) Uani 1 1 d . U . . .
H77 H 0.672316 1.143646 0.677829 0.151 Uiso 1 1 calc R U . . .
C78 C 0.6604(9) 1.0262(9) 0.6459(7) 0.140(5) Uani 1 1 d . U . . .
H78 H 0.626822 1.003636 0.598581 0.168 Uiso 1 1 calc R U . . .
C79 C 0.6853(9) 0.9786(7) 0.6714(6) 0.110(5) Uani 1 1 d . . . . .
H79 H 0.667803 0.922537 0.640215 0.132 Uiso 1 1 calc R U . . .
C6LA C 0.5860(16) 0.9289(10) 0.4371(7) 0.088(4) Uani 0.4464 1 d D U P A 1
N2LA N 0.5779(15) 0.9757(10) 0.4202(9) 0.149(7) Uani 0.4464 1 d D U P A 1
N10 N 0.3520(4) 0.7597(4) 0.5046(3) 0.0530(19) Uani 1 1 d . . . . .
N4 N 0.1697(4) 0.2216(4) 0.0344(3) 0.0522(19) Uani 1 1 d . . . . .
O1L O 0.5744(14) 0.7772(12) 0.5102(18) 0.021(3) Uani 0.1781 1 d D U P A 3
C5LB C 0.615(3) 0.765(3) 0.457(3) 0.067(4) Uani 0.1781 1 d D U P A 3
H5L1 H 0.615212 0.711251 0.441885 0.081 Uiso 0.1781 1 calc R U P A 3
H5L2 H 0.673183 0.808857 0.476239 0.081 Uiso 0.1781 1 calc R U P A 3
H5L3 H 0.582446 0.766534 0.417037 0.081 Uiso 0.1781 1 calc R U P A 3
N1M N 0.5559(9) 0.7743(8) 0.4923(10) 0.021(3) Uani 0.3755 1 d DG U P A 2
C5M C 0.5264(7) 0.8245(9) 0.4755(9) 0.093(5) Uani 0.3755 1 d G U P A 2
H5M H 0.471601 0.81964 0.476065 0.111 Uiso 0.3755 1 calc R U P A 2
C4M C 0.5770(10) 0.8819(7) 0.4578(6) 0.085(4) Uani 0.3755 1 d DG U P A 2
C3M C 0.6571(10) 0.8890(9) 0.4570(9) 0.087(4) Uani 0.3755 1 d DG U P A 2
H3M H 0.691687 0.928202 0.444907 0.105 Uiso 0.3755 1 calc R U P A 2
C2M C 0.6867(8) 0.8387(11) 0.4738(10) 0.081(4) Uani 0.3755 1 d G U P A 2
H2M H 0.74145 0.843602 0.473179 0.098 Uiso 0.3755 1 calc R U P A 2
C1M C 0.6361(10) 0.7814(8) 0.4914(9) 0.067(4) Uani 0.3755 1 d G U P A 2
H1M H 0.656288 0.747021 0.502894 0.08 Uiso 0.3755 1 calc R U P A 2
C6LB C 0.5248(15) 0.9205(12) 0.4441(9) 0.089(5) Uani 0.3755 1 d D U P A 2
N2LB N 0.5071(15) 0.9654(13) 0.4297(11) 0.160(9) Uani 0.3755 1 d D U P A 2
H1LA H 0.564(16) 0.824(10) 0.519(11) 0.192 Uiso 0.1781 1 d D U P B 3



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Re2 N6 1.678(5) . ?
Re2 C9 2.092(6) . ?
Re2 C8 2.101(6) . ?
Re2 C10 2.109(7) . ?
Re2 C7 2.122(7) 2_666 ?
Re2 O1L 2.434(9) . ?
Re2 N1M 2.436(7) . ?
Re2 N1L 2.441(6) . ?
Re1 N1 1.656(6) . ?
Re1 C4 2.090(7) . ?
Re1 C2 2.099(6) . ?
Re1 C3 2.109(7) 2_666 ?
Re1 P1 2.4195(18) . ?
Re1 N5 2.422(6) . ?
Cu1 N6 1.982(5) . ?
Cu1 N7 2.005(5) . ?
Cu1 N2 2.006(5) . ?
Cu1 P2 2.2388(19) . ?
Cu2 N8 1.992(5) . ?
Cu2 N3 2.020(5) . ?
Cu2 P4 2.262(2) . ?
Cu2 P3 2.263(2) . ?
Cu3 N9 1.987(5) . ?
Cu3 N1 2.007(6) . ?
Cu3 P6 2.246(2) . ?
Cu3 P5 2.265(2) . ?
P2 C33 1.828(7) . ?
P2 C34 1.831(7) . ?
P2 C40 1.837(6) . ?
P5 C91 1.811(7) . ?
P5 C84 1.821(7) . ?
P5 C85 1.837(7) . ?
P1 C23 1.817(7) . ?
P1 C16 1.821(7) . ?
P1 C17 1.826(7) . ?
P6 C101 1.820(7) . ?
P6 C102 1.836(8) . ?
P6 C108 1.840(8) . ?
P4 C74 1.803(8) . ?
P4 C67 1.821(7) . ?
P4 C68 1.838(7) . ?
P3 C50 1.802(8) . ?
P3 C51 1.825(7) . ?
P3 C57 1.826(8) . ?
N2 C2 1.159(7) . ?
N7 C7 1.151(8) . ?
N8 C8 1.145(7) . ?
N3 C3 1.159(8) . ?
N9 C9 1.144(8) . ?
N5 C12 1.334(8) . ?
N5 C16 1.351(8) . ?
C89 C88 1.371(8) . ?
C89 C90 1.376(8) . ?
C89 H89 0.95 . ?
C86 C87 1.315(8) . ?
C86 C85 1.340(8) . ?
C86 H86 0.95 . ?
C33 C32 1.370(9) . ?
C33 N11 1.394(9) . ?
C90 C85 1.386(8) . ?
C90 H90 0.95 . ?
C4 N4 1.153(8) . ?
C16 C15 1.402(9) . ?
C32 C31 1.402(9) . ?
C32 H32 0.95 . ?
C40 C41 1.351(9) . ?
C40 C45 1.359(8) . ?
C23 C28 1.376(8) . ?
C23 C24 1.397(9) . ?
C45 C44 1.370(9) . ?
C45 H45 0.95 . ?
C34 C39 1.359(10) . ?
C34 C35 1.394(9) . ?
C10 N10 1.169(8) . ?
C17 C18 1.365(9) . ?
C17 C22 1.373(10) . ?
N11 C29 1.414(9) . ?
C67 C66 1.368(9) . ?
C67 N13 1.375(10) . ?
C88 C87 1.395(9) . ?
C88 H88 0.95 . ?
C93 C94 1.366(10) . ?
C93 C92 1.413(9) . ?
C93 H93 0.95 . ?
C31 C30 1.380(10) . ?
C31 H31 0.95 . ?
C66 C65 1.367(10) . ?
C66 H66 0.95 . ?
C35 C36 1.386(10) . ?
C35 H35 0.95 . ?
C28 C27 1.369(9) . ?
C28 H28 0.95 . ?
C15 C14 1.373(10) . ?
C15 H15 0.95 . ?
C87 H87 0.95 . ?
C83 C82 1.388(10) . ?
C83 C84 1.390(10) . ?
C83 H83 0.95 . ?
C12 C13 1.382(10) . ?
C12 H12 0.95 . ?
C49 C48 1.372(11) . ?
C49 C50 1.378(10) . ?
C49 H49 0.95 . ?
C30 C29 1.385(11) . ?
C30 H30 0.95 . ?
C91 C96 1.367(9) . ?
C91 C92 1.393(9) . ?
N14A C80 1.426(10) . ?
N14A C84 1.433(9) . ?
C92 H92 0.95 . ?
C27 C26 1.377(11) . ?
C27 H27 0.95 . ?
C102 C107 1.351(10) . ?
C102 C103 1.386(10) . ?
C108 C113 1.339(10) . ?
C108 C109 1.367(10) . ?
N16 C101 1.414(10) . ?
N16 C97 1.424(9) . ?
C101 C100 1.362(9) . ?
C44 C43 1.345(10) . ?
C44 H44 0.95 . ?
C103 C104 1.377(11) . ?
C103 H103 0.95 . ?
C107 C106 1.390(10) . ?
C107 H107 0.95 . ?
C96 C95 1.395(9) . ?
C96 H96 0.95 . ?
C13 C14 1.374(11) . ?
C13 H13 0.95 . ?
C41 C42 1.376(9) . ?
C41 H41 0.95 . ?
C100 C99 1.354(10) . ?
C100 H100 0.95 . ?
C57 C58 1.349(9) . ?
C57 C62 1.386(10) . ?
C43 C42 1.384(10) . ?
C43 H43 0.95 . ?
C56 C51 1.368(10) . ?
C56 C55 1.399(11) . ?
C56 H56 0.95 . ?
C82 C81 1.355(12) . ?
C82 H82 0.95 . ?
C22 C21 1.367(10) . ?
C22 H22 0.95 . ?
C62 C61 1.392(10) . ?
C62 H62 0.95 . ?
C65 C64 1.357(10) . ?
C65 H65 0.95 . ?
C68 C73 1.364(10) . ?
C68 C69 1.384(11) . ?
C24 C25 1.373(10) . ?
C24 H24 0.95 . ?
C51 C52 1.356(10) . ?
C109 C110 1.409(11) . ?
C109 H109 0.95 . ?
C29 H29 0.95 . ?
C58 C59 1.343(11) . ?
C58 H58 0.95 . ?
C81 C80 1.364(11) . ?
C81 H81 0.95 . ?
C94 C95 1.382(10) . ?
C94 H94 0.95 . ?
C104 C105 1.383(11) . ?
C104 H104 0.95 . ?
C36 C37 1.364(11) . ?
C36 H36 0.95 . ?
C50 N12 1.406(11) . ?
C14 H14 0.95 . ?
C18 C19 1.387(10) . ?
C18 H18 0.95 . ?
C95 H95 0.95 . ?
N13 C63 1.387(11) . ?
C97 C98 1.375(11) . ?
C97 H97 0.95 . ?
C61 C60 1.358(10) . ?
C61 H61 0.95 . ?
C60 C59 1.393(12) . ?
C60 H60 0.95 . ?
C80 H80 0.95 . ?
C69 C70 1.397(10) . ?
C69 H69 0.95 . ?
C105 C106 1.374(11) . ?
C105 H105 0.95 . ?
C73 C72 1.351(11) . ?
C73 H73 0.95 . ?
C52 C53 1.350(12) . ?
C52 H52 0.95 . ?
C71 C72 1.354(13) . ?
C71 C70 1.396(13) . ?
C71 H71 0.95 . ?
C106 H106 0.95 . ?
C19 C20 1.380(12) . ?
C19 H19 0.95 . ?
C42 H42 0.95 . ?
C26 C25 1.363(11) . ?
C26 H26 0.95 . ?
C48 C47 1.379(12) . ?
C48 H48 0.95 . ?
C39 C38 1.356(12) . ?
C39 H39 0.95 . ?
C20 C21 1.359(12) . ?
C20 H20 0.95 . ?
C25 H25 0.95 . ?
C98 C99 1.391(12) . ?
C98 H98 0.95 . ?
C59 H59 0.95 . ?
C37 C38 1.389(13) . ?
C37 H37 0.95 . ?
C111 C112 1.357(14) . ?
C111 C110 1.390(13) . ?
C111 H111 0.95 . ?
C21 H21 0.95 . ?
C113 C112 1.337(12) . ?
C113 H113 0.95 . ?
C70 H70 0.95 . ?
C72 H72 0.95 . ?
C99 H99 0.95 . ?
C110 H110 0.95 . ?
C55 C54 1.376(14) . ?
C55 H55 0.95 . ?
C64 C63 1.364(11) . ?
C64 H64 0.95 . ?
C54 C53 1.388(14) . ?
C54 H54 0.95 . ?
C63 H63 0.95 . ?
C53 H53 0.95 . ?
C112 H112 0.95 . ?
C47 C46 1.367(14) . ?
C47 H47 0.95 . ?
N12 C46 1.426(13) . ?
C38 H38 0.95 . ?
C46 H46 0.95 . ?
N1L C1L 1.39 . ?
N1L C5LA 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 C5LA 1.39 . ?
C4L C6LA 1.458(8) . ?
C5LA H5L 0.95 . ?
C74 C79 1.357(12) . ?
C74 C75 1.372(10) . ?
C75 C76 1.386(13) . ?
C75 H75 0.95 . ?
C76 C77 1.343(15) . ?
C76 H76 0.95 . ?
C77 C78 1.407(15) . ?
C77 H77 0.95 . ?
C78 C79 1.397(14) . ?
C78 H78 0.95 . ?
C79 H79 0.95 . ?
C6LA N2LA 1.144(8) . ?
O1L C5LB 1.46(5) . ?
O1L H1LA 0.950(11) . ?
C5LB H5L1 0.98 . ?
C5LB H5L2 0.98 . ?
C5LB H5L3 0.98 . ?
N1M C5M 1.39 . ?
N1M C1M 1.39 . ?
C5M C4M 1.39 . ?
C5M H5M 0.95 . ?
C4M C3M 1.39 . ?
C4M C6LB 1.445(9) . ?
C3M C2M 1.39 . ?
C3M H3M 0.95 . ?
C2M C1M 1.39 . ?
C2M H2M 0.95 . ?
C1M H1M 0.95 . ?
C6LB N2LB 1.151(9) . ?

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
N6 Re2 C9 96.9(2) . . ?
N6 Re2 C8 101.4(2) . . ?
C9 Re2 C8 161.5(2) . . ?
N6 Re2 C10 100.3(3) . . ?
C9 Re2 C10 85.6(2) . . ?
C8 Re2 C10 87.9(2) . . ?
N6 Re2 C7 93.7(2) . 2_666 ?
C9 Re2 C7 94.3(2) . 2_666 ?
C8 Re2 C7 87.7(2) . 2_666 ?
C10 Re2 C7 165.9(3) . 2_666 ?
N6 Re2 O1L 175.7(8) . . ?
C9 Re2 O1L 86.1(8) . . ?
C8 Re2 O1L 75.8(8) . . ?
C10 Re2 O1L 83.0(7) . . ?
C7 Re2 O1L 82.9(7) 2_666 . ?
N6 Re2 N1M 173.8(5) . . ?
C9 Re2 N1M 77.5(5) . . ?
C8 Re2 N1M 84.1(5) . . ?
C10 Re2 N1M 76.9(5) . . ?
C7 Re2 N1M 89.3(5) 2_666 . ?
N6 Re2 N1L 170.5(4) . . ?
C9 Re2 N1L 76.7(4) . . ?
C8 Re2 N1L 85.6(4) . . ?
C10 Re2 N1L 86.3(4) . . ?
C7 Re2 N1L 80.0(4) 2_666 . ?
N1 Re1 C4 100.1(3) . . ?
N1 Re1 C2 96.8(2) . . ?
C4 Re1 C2 162.4(3) . . ?
N1 Re1 C3 107.9(2) . 2_666 ?
C4 Re1 C3 84.8(2) . 2_666 ?
C2 Re1 C3 85.2(2) . 2_666 ?
N1 Re1 P1 96.11(18) . . ?
C4 Re1 P1 91.40(19) . . ?
C2 Re1 P1 91.80(16) . . ?
C3 Re1 P1 156.02(18) 2_666 . ?
N1 Re1 N5 159.7(2) . . ?
C4 Re1 N5 82.0(2) . . ?
C2 Re1 N5 83.9(2) . . ?
C3 Re1 N5 92.4(2) 2_666 . ?
P1 Re1 N5 63.62(14) . . ?
N6 Cu1 N7 102.8(2) . . ?
N6 Cu1 N2 101.7(2) . . ?
N7 Cu1 N2 103.0(2) . . ?
N6 Cu1 P2 114.64(15) . . ?
N7 Cu1 P2 118.56(16) . . ?
N2 Cu1 P2 114.07(15) . . ?
N8 Cu2 N3 101.7(2) . . ?
N8 Cu2 P4 106.81(16) . . ?
N3 Cu2 P4 104.36(17) . . ?
N8 Cu2 P3 113.60(16) . . ?
N3 Cu2 P3 119.41(16) . . ?
P4 Cu2 P3 109.83(8) . . ?
N9 Cu3 N1 100.6(2) . . ?
N9 Cu3 P6 116.12(16) . . ?
N1 Cu3 P6 116.04(15) . . ?
N9 Cu3 P5 107.78(17) . . ?
N1 Cu3 P5 98.65(16) . . ?
P6 Cu3 P5 115.40(8) . . ?
C33 P2 C34 103.4(3) . . ?
C33 P2 C40 104.0(3) . . ?
C34 P2 C40 100.4(3) . . ?
C33 P2 Cu1 112.6(2) . . ?
C34 P2 Cu1 116.2(2) . . ?
C40 P2 Cu1 118.2(2) . . ?
C91 P5 C84 107.0(3) . . ?
C91 P5 C85 102.5(3) . . ?
C84 P5 C85 104.7(3) . . ?
C91 P5 Cu3 109.9(2) . . ?
C84 P5 Cu3 117.5(2) . . ?
C85 P5 Cu3 113.9(2) . . ?
C23 P1 C16 109.3(3) . . ?
C23 P1 C17 106.1(3) . . ?
C16 P1 C17 105.9(3) . . ?
C23 P1 Re1 119.1(2) . . ?
C16 P1 Re1 88.6(2) . . ?
C17 P1 Re1 124.6(2) . . ?
C101 P6 C102 103.1(4) . . ?
C101 P6 C108 104.4(3) . . ?
C102 P6 C108 103.5(4) . . ?
C101 P6 Cu3 115.6(3) . . ?
C102 P6 Cu3 113.3(2) . . ?
C108 P6 Cu3 115.5(3) . . ?
C74 P4 C67 101.6(4) . . ?
C74 P4 C68 106.6(4) . . ?
C67 P4 C68 103.2(3) . . ?
C74 P4 Cu2 113.0(3) . . ?
C67 P4 Cu2 117.2(2) . . ?
C68 P4 Cu2 113.9(3) . . ?
C50 P3 C51 103.9(4) . . ?
C50 P3 C57 102.8(4) . . ?
C51 P3 C57 100.2(3) . . ?
C50 P3 Cu2 115.6(3) . . ?
C51 P3 Cu2 115.6(3) . . ?
C57 P3 Cu2 116.7(2) . . ?
C2 N2 Cu1 171.6(5) . . ?
C7 N7 Cu1 166.4(5) . . ?
C8 N8 Cu2 171.8(5) . . ?
C3 N3 Cu2 161.0(6) . . ?
N8 C8 Re2 178.5(6) . . ?
N2 C2 Re1 176.9(6) . . ?
C9 N9 Cu3 166.0(5) . . ?
Re1 N1 Cu3 171.0(3) . . ?
N7 C7 Re2 175.5(5) . 2_666 ?
N9 C9 Re2 176.7(6) . . ?
C12 N5 C16 118.8(6) . . ?
C12 N5 Re1 139.6(5) . . ?
C16 N5 Re1 101.0(4) . . ?
C88 C89 C90 117.9(7) . . ?
C88 C89 H89 121 . . ?
C90 C89 H89 121 . . ?
N3 C3 Re1 174.6(6) . 2_666 ?
C87 C86 C85 119.3(6) . . ?
C87 C86 H86 120.4 . . ?
C85 C86 H86 120.4 . . ?
C32 C33 N11 120.3(7) . . ?
C32 C33 P2 118.2(5) . . ?
N11 C33 P2 121.3(6) . . ?
C89 C90 C85 119.7(7) . . ?
C89 C90 H90 120.2 . . ?
C85 C90 H90 120.2 . . ?
N4 C4 Re1 173.9(7) . . ?
C86 C85 C90 121.5(6) . . ?
C86 C85 P5 118.3(5) . . ?
C90 C85 P5 119.9(5) . . ?
N5 C16 C15 122.2(7) . . ?
N5 C16 P1 106.2(5) . . ?
C15 C16 P1 131.6(6) . . ?
C33 C32 C31 122.0(7) . . ?
C33 C32 H32 119 . . ?
C31 C32 H32 119 . . ?
C41 C40 C45 121.2(6) . . ?
C41 C40 P2 122.5(5) . . ?
C45 C40 P2 116.1(5) . . ?
C28 C23 C24 120.2(7) . . ?
C28 C23 P1 119.1(5) . . ?
C24 C23 P1 120.7(5) . . ?
C40 C45 C44 119.4(7) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
C39 C34 C35 119.3(7) . . ?
C39 C34 P2 122.2(6) . . ?
C35 C34 P2 118.5(6) . . ?
N10 C10 Re2 179.5(7) . . ?
C18 C17 C22 117.8(7) . . ?
C18 C17 P1 120.6(6) . . ?
C22 C17 P1 121.5(6) . . ?
C33 N11 C29 117.6(7) . . ?
C66 C67 N13 119.5(7) . . ?
C66 C67 P4 121.8(6) . . ?
N13 C67 P4 118.7(6) . . ?
C89 C88 C87 119.8(7) . . ?
C89 C88 H88 120.1 . . ?
C87 C88 H88 120.1 . . ?
C94 C93 C92 121.1(8) . . ?
C94 C93 H93 119.5 . . ?
C92 C93 H93 119.5 . . ?
C30 C31 C32 118.4(7) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C65 C66 C67 121.0(7) . . ?
C65 C66 H66 119.5 . . ?
C67 C66 H66 119.5 . . ?
C36 C35 C34 119.9(7) . . ?
C36 C35 H35 120 . . ?
C34 C35 H35 120 . . ?
C27 C28 C23 119.8(7) . . ?
C27 C28 H28 120.1 . . ?
C23 C28 H28 120.1 . . ?
C14 C15 C16 118.1(7) . . ?
C14 C15 H15 121 . . ?
C16 C15 H15 121 . . ?
C86 C87 C88 121.7(7) . . ?
C86 C87 H87 119.1 . . ?
C88 C87 H87 119.1 . . ?
C82 C83 C84 120.4(8) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
N5 C12 C13 121.5(7) . . ?
N5 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C48 C49 C50 121.0(8) . . ?
C48 C49 H49 119.5 . . ?
C50 C49 H49 119.5 . . ?
C31 C30 C29 120.1(7) . . ?
C31 C30 H30 120 . . ?
C29 C30 H30 120 . . ?
C96 C91 C92 118.2(7) . . ?
C96 C91 P5 121.1(6) . . ?
C92 C91 P5 120.0(5) . . ?
C80 N14A C84 116.6(8) . . ?
C91 C92 C93 119.8(7) . . ?
C91 C92 H92 120.1 . . ?
C93 C92 H92 120.1 . . ?
C28 C27 C26 120.7(8) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C83 C84 N14A 120.4(7) . . ?
C83 C84 P5 125.1(6) . . ?
N14A C84 P5 114.5(6) . . ?
C107 C102 C103 120.3(8) . . ?
C107 C102 P6 119.8(6) . . ?
C103 C102 P6 119.7(6) . . ?
C113 C108 C109 119.8(8) . . ?
C113 C108 P6 122.5(7) . . ?
C109 C108 P6 117.7(6) . . ?
C101 N16 C97 118.8(7) . . ?
C100 C101 N16 120.1(7) . . ?
C100 C101 P6 123.1(6) . . ?
N16 C101 P6 116.8(5) . . ?
C43 C44 C45 121.1(7) . . ?
C43 C44 H44 119.4 . . ?
C45 C44 H44 119.4 . . ?
C104 C103 C102 118.7(8) . . ?
C104 C103 H103 120.6 . . ?
C102 C103 H103 120.6 . . ?
C102 C107 C106 121.3(8) . . ?
C102 C107 H107 119.3 . . ?
C106 C107 H107 119.3 . . ?
C91 C96 C95 121.9(8) . . ?
C91 C96 H96 119.1 . . ?
C95 C96 H96 119.1 . . ?
C14 C13 C12 120.1(8) . . ?
C14 C13 H13 120 . . ?
C12 C13 H13 120 . . ?
C40 C41 C42 118.8(7) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C99 C100 C101 120.9(8) . . ?
C99 C100 H100 119.6 . . ?
C101 C100 H100 119.6 . . ?
C58 C57 C62 118.7(7) . . ?
C58 C57 P3 116.8(6) . . ?
C62 C57 P3 124.4(6) . . ?
C44 C43 C42 118.7(7) . . ?
C44 C43 H43 120.7 . . ?
C42 C43 H43 120.7 . . ?
C51 C56 C55 121.7(9) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C81 C82 C83 119.5(9) . . ?
C81 C82 H82 120.3 . . ?
C83 C82 H82 120.3 . . ?
C21 C22 C17 121.5(8) . . ?
C21 C22 H22 119.3 . . ?
C17 C22 H22 119.3 . . ?
C57 C62 C61 121.3(8) . . ?
C57 C62 H62 119.3 . . ?
C61 C62 H62 119.3 . . ?
C64 C65 C66 120.7(7) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C73 C68 C69 120.1(8) . . ?
C73 C68 P4 122.5(7) . . ?
C69 C68 P4 117.3(6) . . ?
C25 C24 C23 118.2(7) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C52 C51 C56 120.5(8) . . ?
C52 C51 P3 121.4(6) . . ?
C56 C51 P3 117.8(6) . . ?
C108 C109 C110 119.0(9) . . ?
C108 C109 H109 120.5 . . ?
C110 C109 H109 120.5 . . ?
C30 C29 N11 121.5(7) . . ?
C30 C29 H29 119.2 . . ?
N11 C29 H29 119.2 . . ?
C59 C58 C57 120.2(8) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C82 C81 C80 122.7(9) . . ?
C82 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C93 C94 C95 118.9(7) . . ?
C93 C94 H94 120.5 . . ?
C95 C94 H94 120.5 . . ?
C103 C104 C105 121.2(9) . . ?
C103 C104 H104 119.4 . . ?
C105 C104 H104 119.4 . . ?
C37 C36 C35 119.7(8) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C49 C50 N12 120.1(8) . . ?
C49 C50 P3 117.7(6) . . ?
N12 C50 P3 122.2(7) . . ?
C15 C14 C13 119.3(7) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C17 C18 C19 122.2(8) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C94 C95 C96 120.1(8) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C67 N13 C63 118.1(7) . . ?
C98 C97 N16 118.8(8) . . ?
C98 C97 H97 120.6 . . ?
N16 C97 H97 120.6 . . ?
C60 C61 C62 119.1(8) . . ?
C60 C61 H61 120.5 . . ?
C62 C61 H61 120.5 . . ?
C61 C60 C59 118.1(8) . . ?
C61 C60 H60 121 . . ?
C59 C60 H60 121 . . ?
C81 C80 N14A 120.4(9) . . ?
C81 C80 H80 119.8 . . ?
N14A C80 H80 119.8 . . ?
C68 C69 C70 119.5(9) . . ?
C68 C69 H69 120.2 . . ?
C70 C69 H69 120.2 . . ?
C106 C105 C104 119.5(8) . . ?
C106 C105 H105 120.2 . . ?
C104 C105 H105 120.2 . . ?
C72 C73 C68 120.1(10) . . ?
C72 C73 H73 119.9 . . ?
C68 C73 H73 119.9 . . ?
C53 C52 C51 119.3(10) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C72 C71 C70 119.4(9) . . ?
C72 C71 H71 120.3 . . ?
C70 C71 H71 120.3 . . ?
C105 C106 C107 119.0(9) . . ?
C105 C106 H106 120.5 . . ?
C107 C106 H106 120.5 . . ?
C20 C19 C18 117.8(8) . . ?
C20 C19 H19 121.1 . . ?
C18 C19 H19 121.1 . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C25 C26 C27 119.1(8) . . ?
C25 C26 H26 120.5 . . ?
C27 C26 H26 120.5 . . ?
C49 C48 C47 120.6(9) . . ?
C49 C48 H48 119.7 . . ?
C47 C48 H48 119.7 . . ?
C38 C39 C34 120.9(9) . . ?
C38 C39 H39 119.6 . . ?
C34 C39 H39 119.6 . . ?
C21 C20 C19 120.8(8) . . ?
C21 C20 H20 119.6 . . ?
C19 C20 H20 119.6 . . ?
C26 C25 C24 122.0(8) . . ?
C26 C25 H25 119 . . ?
C24 C25 H25 119 . . ?
C97 C98 C99 120.6(8) . . ?
C97 C98 H98 119.7 . . ?
C99 C98 H98 119.7 . . ?
C58 C59 C60 122.6(8) . . ?
C58 C59 H59 118.7 . . ?
C60 C59 H59 118.7 . . ?
C36 C37 C38 119.7(9) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 H37 120.2 . . ?
C112 C111 C110 121.1(11) . . ?
C112 C111 H111 119.5 . . ?
C110 C111 H111 119.5 . . ?
C20 C21 C22 119.8(9) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C112 C113 C108 123.4(10) . . ?
C112 C113 H113 118.3 . . ?
C108 C113 H113 118.3 . . ?
C71 C70 C69 118.9(10) . . ?
C71 C70 H70 120.6 . . ?
C69 C70 H70 120.6 . . ?
C73 C72 C71 122.0(10) . . ?
C73 C72 H72 119 . . ?
C71 C72 H72 119 . . ?
C100 C99 C98 120.8(8) . . ?
C100 C99 H99 119.6 . . ?
C98 C99 H99 119.6 . . ?
C111 C110 C109 118.0(10) . . ?
C111 C110 H110 121 . . ?
C109 C110 H110 121 . . ?
C54 C55 C56 116.5(10) . . ?
C54 C55 H55 121.7 . . ?
C56 C55 H55 121.7 . . ?
C65 C64 C63 118.2(8) . . ?
C65 C64 H64 120.9 . . ?
C63 C64 H64 120.9 . . ?
C55 C54 C53 120.8(10) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 H54 119.6 . . ?
C64 C63 N13 122.4(8) . . ?
C64 C63 H63 118.8 . . ?
N13 C63 H63 118.8 . . ?
C52 C53 C54 121.2(11) . . ?
C52 C53 H53 119.4 . . ?
C54 C53 H53 119.4 . . ?
C113 C112 C111 118.7(11) . . ?
C113 C112 H112 120.7 . . ?
C111 C112 H112 120.7 . . ?
C46 C47 C48 119.4(11) . . ?
C46 C47 H47 120.3 . . ?
C48 C47 H47 120.3 . . ?
C50 N12 C46 117.2(10) . . ?
C39 C38 C37 120.4(10) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C47 C46 N12 121.5(11) . . ?
C47 C46 H46 119.3 . . ?
N12 C46 H46 119.3 . . ?
Re2 N6 Cu1 165.9(3) . . ?
C1L N1L C5LA 120 . . ?
C1L N1L Re2 121.2(6) . . ?
C5LA N1L Re2 118.8(6) . . ?
N1L C1L C2L 120 . . ?
N1L C1L H1L 120 . . ?
C2L C1L H1L 120 . . ?
C3L C2L C1L 120 . . ?
C3L C2L H2L 120 . . ?
C1L C2L H2L 120 . . ?
C2L C3L C4L 120 . . ?
C2L C3L H3L 120 . . ?
C4L C3L H3L 120 . . ?
C5LA C4L C3L 120 . . ?
C5LA C4L C6LA 119.6(13) . . ?
C3L C4L C6LA 120.4(13) . . ?
C4L C5LA N1L 120 . . ?
C4L C5LA H5L 120 . . ?
N1L C5LA H5L 120 . . ?
C79 C74 C75 117.2(9) . . ?
C79 C74 P4 115.8(7) . . ?
C75 C74 P4 126.3(8) . . ?
C74 C75 C76 122.1(11) . . ?
C74 C75 H75 119 . . ?
C76 C75 H75 119 . . ?
C77 C76 C75 119.7(11) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C76 C77 C78 120.7(13) . . ?
C76 C77 H77 119.7 . . ?
C78 C77 H77 119.7 . . ?
C79 C78 C77 117.1(13) . . ?
C79 C78 H78 121.4 . . ?
C77 C78 H78 121.4 . . ?
C74 C79 C78 123.0(12) . . ?
C74 C79 H79 118.5 . . ?
C78 C79 H79 118.5 . . ?
N2LA C6LA C4L 171(3) . . ?
C5LB O1L Re2 116(2) . . ?
C5LB O1L H1LA 110(4) . . ?
Re2 O1L H1LA 117(10) . . ?
O1L C5LB H5L1 109.5 . . ?
O1L C5LB H5L2 109.5 . . ?
H5L1 C5LB H5L2 109.5 . . ?
O1L C5LB H5L3 109.5 . . ?
H5L1 C5LB H5L3 109.5 . . ?
H5L2 C5LB H5L3 109.5 . . ?
C5M N1M C1M 120 . . ?
C5M N1M Re2 121.3(9) . . ?
C1M N1M Re2 117.3(9) . . ?
C4M C5M N1M 120 . . ?
C4M C5M H5M 120 . . ?
N1M C5M H5M 120 . . ?
C3M C4M C5M 120 . . ?
C3M C4M C6LB 136.7(16) . . ?
C5M C4M C6LB 103.3(16) . . ?
C4M C3M C2M 120 . . ?
C4M C3M H3M 120 . . ?
C2M C3M H3M 120 . . ?
C3M C2M C1M 120 . . ?
C3M C2M H2M 120 . . ?
C1M C2M H2M 120 . . ?
C2M C1M N1M 120 . . ?
C2M C1M H1M 120 . . ?
N1M C1M H1M 120 . . ?
N2LB C6LB C4M 157(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 P2 C33 C32 161.6(5) . . . . ?
C40 P2 C33 C32 -93.9(5) . . . . ?
Cu1 P2 C33 C32 35.3(6) . . . . ?
C34 P2 C33 N11 -12.6(6) . . . . ?
C40 P2 C33 N11 91.9(6) . . . . ?
Cu1 P2 C33 N11 -138.9(5) . . . . ?
C88 C89 C90 C85 -1.6(10) . . . . ?
C87 C86 C85 C90 -2.4(10) . . . . ?
C87 C86 C85 P5 -176.3(5) . . . . ?
C89 C90 C85 C86 1.9(10) . . . . ?
C89 C90 C85 P5 175.6(5) . . . . ?
C91 P5 C85 C86 48.0(6) . . . . ?
C84 P5 C85 C86 -63.6(6) . . . . ?
Cu3 P5 C85 C86 166.6(4) . . . . ?
C91 P5 C85 C90 -126.0(6) . . . . ?
C84 P5 C85 C90 122.4(6) . . . . ?
Cu3 P5 C85 C90 -7.3(6) . . . . ?
C12 N5 C16 C15 -1.0(10) . . . . ?
Re1 N5 C16 C15 171.8(5) . . . . ?
C12 N5 C16 P1 -179.9(5) . . . . ?
Re1 N5 C16 P1 -7.1(4) . . . . ?
C23 P1 C16 N5 -113.4(5) . . . . ?
C17 P1 C16 N5 132.6(5) . . . . ?
Re1 P1 C16 N5 7.0(4) . . . . ?
C23 P1 C16 C15 67.8(7) . . . . ?
C17 P1 C16 C15 -46.2(7) . . . . ?
Re1 P1 C16 C15 -171.8(7) . . . . ?
N11 C33 C32 C31 1.6(10) . . . . ?
P2 C33 C32 C31 -172.6(5) . . . . ?
C33 P2 C40 C41 -22.8(7) . . . . ?
C34 P2 C40 C41 84.0(7) . . . . ?
Cu1 P2 C40 C41 -148.5(6) . . . . ?
C33 P2 C40 C45 162.9(6) . . . . ?
C34 P2 C40 C45 -90.3(6) . . . . ?
Cu1 P2 C40 C45 37.2(6) . . . . ?
C16 P1 C23 C28 126.8(6) . . . . ?
C17 P1 C23 C28 -119.4(6) . . . . ?
Re1 P1 C23 C28 27.3(6) . . . . ?
C16 P1 C23 C24 -53.0(7) . . . . ?
C17 P1 C23 C24 60.8(7) . . . . ?
Re1 P1 C23 C24 -152.5(5) . . . . ?
C41 C40 C45 C44 -3.7(11) . . . . ?
P2 C40 C45 C44 170.6(6) . . . . ?
C33 P2 C34 C39 89.6(8) . . . . ?
C40 P2 C34 C39 -17.7(8) . . . . ?
Cu1 P2 C34 C39 -146.5(7) . . . . ?
C33 P2 C34 C35 -92.8(6) . . . . ?
C40 P2 C34 C35 159.9(6) . . . . ?
Cu1 P2 C34 C35 31.2(6) . . . . ?
C23 P1 C17 C18 -153.7(6) . . . . ?
C16 P1 C17 C18 -37.5(7) . . . . ?
Re1 P1 C17 C18 61.9(7) . . . . ?
C23 P1 C17 C22 29.4(7) . . . . ?
C16 P1 C17 C22 145.6(6) . . . . ?
Re1 P1 C17 C22 -115.0(6) . . . . ?
C32 C33 N11 C29 -1.7(10) . . . . ?
P2 C33 N11 C29 172.4(5) . . . . ?
C74 P4 C67 C66 -127.4(7) . . . . ?
C68 P4 C67 C66 122.2(7) . . . . ?
Cu2 P4 C67 C66 -3.9(8) . . . . ?
C74 P4 C67 N13 52.3(8) . . . . ?
C68 P4 C67 N13 -58.1(8) . . . . ?
Cu2 P4 C67 N13 175.8(6) . . . . ?
C90 C89 C88 C87 1.9(10) . . . . ?
C33 C32 C31 C30 0.3(10) . . . . ?
N13 C67 C66 C65 -1.4(13) . . . . ?
P4 C67 C66 C65 178.3(6) . . . . ?
C39 C34 C35 C36 -1.5(12) . . . . ?
P2 C34 C35 C36 -179.3(6) . . . . ?
C24 C23 C28 C27 0.6(11) . . . . ?
P1 C23 C28 C27 -179.2(6) . . . . ?
N5 C16 C15 C14 -1.5(10) . . . . ?
P1 C16 C15 C14 177.2(6) . . . . ?
C85 C86 C87 C88 2.7(11) . . . . ?
C89 C88 C87 C86 -2.5(11) . . . . ?
C16 N5 C12 C13 1.5(10) . . . . ?
Re1 N5 C12 C13 -167.5(5) . . . . ?
C32 C31 C30 C29 -2.1(10) . . . . ?
C84 P5 C91 C96 -42.7(7) . . . . ?
C85 P5 C91 C96 -152.6(6) . . . . ?
Cu3 P5 C91 C96 85.9(6) . . . . ?
C84 P5 C91 C92 147.2(6) . . . . ?
C85 P5 C91 C92 37.3(6) . . . . ?
Cu3 P5 C91 C92 -84.1(6) . . . . ?
C96 C91 C92 C93 0.7(11) . . . . ?
P5 C91 C92 C93 171.0(6) . . . . ?
C94 C93 C92 C91 -0.2(11) . . . . ?
C23 C28 C27 C26 0.3(12) . . . . ?
C82 C83 C84 N14A -0.8(11) . . . . ?
C82 C83 C84 P5 -178.7(6) . . . . ?
C80 N14A C84 C83 0.0(10) . . . . ?
C80 N14A C84 P5 178.1(5) . . . . ?
C91 P5 C84 C83 -40.1(7) . . . . ?
C85 P5 C84 C83 68.2(7) . . . . ?
Cu3 P5 C84 C83 -164.2(5) . . . . ?
C91 P5 C84 N14A 141.9(5) . . . . ?
C85 P5 C84 N14A -109.8(5) . . . . ?
Cu3 P5 C84 N14A 17.8(6) . . . . ?
C101 P6 C102 C107 -40.4(7) . . . . ?
C108 P6 C102 C107 -148.9(6) . . . . ?
Cu3 P6 C102 C107 85.3(6) . . . . ?
C101 P6 C102 C103 144.9(6) . . . . ?
C108 P6 C102 C103 36.4(7) . . . . ?
Cu3 P6 C102 C103 -89.4(6) . . . . ?
C101 P6 C108 C113 -23.6(8) . . . . ?
C102 P6 C108 C113 84.0(8) . . . . ?
Cu3 P6 C108 C113 -151.7(7) . . . . ?
C101 P6 C108 C109 154.3(7) . . . . ?
C102 P6 C108 C109 -98.1(7) . . . . ?
Cu3 P6 C108 C109 26.2(8) . . . . ?
C97 N16 C101 C100 -0.6(11) . . . . ?
C97 N16 C101 P6 179.8(6) . . . . ?
C102 P6 C101 C100 -42.7(7) . . . . ?
C108 P6 C101 C100 65.1(7) . . . . ?
Cu3 P6 C101 C100 -166.9(6) . . . . ?
C102 P6 C101 N16 136.9(6) . . . . ?
C108 P6 C101 N16 -115.2(6) . . . . ?
Cu3 P6 C101 N16 12.8(7) . . . . ?
C40 C45 C44 C43 3.1(12) . . . . ?
C107 C102 C103 C104 -0.4(12) . . . . ?
P6 C102 C103 C104 174.2(6) . . . . ?
C103 C102 C107 C106 0.0(12) . . . . ?
P6 C102 C107 C106 -174.6(6) . . . . ?
C92 C91 C96 C95 -0.7(11) . . . . ?
P5 C91 C96 C95 -170.9(6) . . . . ?
N5 C12 C13 C14 0.4(11) . . . . ?
C45 C40 C41 C42 2.6(12) . . . . ?
P2 C40 C41 C42 -171.4(6) . . . . ?
N16 C101 C100 C99 0.6(12) . . . . ?
P6 C101 C100 C99 -179.8(6) . . . . ?
C50 P3 C57 C58 64.2(7) . . . . ?
C51 P3 C57 C58 171.1(7) . . . . ?
Cu2 P3 C57 C58 -63.4(7) . . . . ?
C50 P3 C57 C62 -119.3(7) . . . . ?
C51 P3 C57 C62 -12.4(8) . . . . ?
Cu2 P3 C57 C62 113.2(6) . . . . ?
C45 C44 C43 C42 -1.3(13) . . . . ?
C84 C83 C82 C81 1.0(12) . . . . ?
C18 C17 C22 C21 2.1(12) . . . . ?
P1 C17 C22 C21 179.1(7) . . . . ?
C58 C57 C62 C61 1.2(12) . . . . ?
P3 C57 C62 C61 -175.3(6) . . . . ?
C67 C66 C65 C64 2.9(14) . . . . ?
C74 P4 C68 C73 -44.5(8) . . . . ?
C67 P4 C68 C73 62.1(8) . . . . ?
Cu2 P4 C68 C73 -169.7(6) . . . . ?
C74 P4 C68 C69 139.5(6) . . . . ?
C67 P4 C68 C69 -113.9(6) . . . . ?
Cu2 P4 C68 C69 14.2(7) . . . . ?
C28 C23 C24 C25 -0.7(12) . . . . ?
P1 C23 C24 C25 179.0(7) . . . . ?
C55 C56 C51 C52 0.9(12) . . . . ?
C55 C56 C51 P3 -173.0(6) . . . . ?
C50 P3 C51 C52 30.4(7) . . . . ?
C57 P3 C51 C52 -75.7(7) . . . . ?
Cu2 P3 C51 C52 158.0(6) . . . . ?
C50 P3 C51 C56 -155.8(6) . . . . ?
C57 P3 C51 C56 98.2(6) . . . . ?
Cu2 P3 C51 C56 -28.1(7) . . . . ?
C113 C108 C109 C110 -0.5(14) . . . . ?
P6 C108 C109 C110 -178.5(7) . . . . ?
C31 C30 C29 N11 2.0(11) . . . . ?
C33 N11 C29 C30 -0.1(10) . . . . ?
C62 C57 C58 C59 0.2(13) . . . . ?
P3 C57 C58 C59 176.9(7) . . . . ?
C83 C82 C81 C80 -0.4(14) . . . . ?
C92 C93 C94 C95 -0.3(12) . . . . ?
C102 C103 C104 C105 0.1(14) . . . . ?
C34 C35 C36 C37 -1.2(13) . . . . ?
C48 C49 C50 N12 4.6(14) . . . . ?
C48 C49 C50 P3 -177.9(7) . . . . ?
C51 P3 C50 C49 97.7(7) . . . . ?
C57 P3 C50 C49 -158.2(7) . . . . ?
Cu2 P3 C50 C49 -30.0(8) . . . . ?
C51 P3 C50 N12 -84.9(9) . . . . ?
C57 P3 C50 N12 19.2(9) . . . . ?
Cu2 P3 C50 N12 147.5(8) . . . . ?
C16 C15 C14 C13 3.4(11) . . . . ?
C12 C13 C14 C15 -2.9(12) . . . . ?
C22 C17 C18 C19 -2.7(12) . . . . ?
P1 C17 C18 C19 -179.7(6) . . . . ?
C93 C94 C95 C96 0.3(12) . . . . ?
C91 C96 C95 C94 0.2(12) . . . . ?
C66 C67 N13 C63 0.7(14) . . . . ?
P4 C67 N13 C63 -179.1(8) . . . . ?
C101 N16 C97 C98 1.1(12) . . . . ?
C57 C62 C61 C60 -0.7(12) . . . . ?
C62 C61 C60 C59 -1.1(13) . . . . ?
C82 C81 C80 N14A -0.4(14) . . . . ?
C84 N14A C80 C81 0.6(12) . . . . ?
C73 C68 C69 C70 0.3(13) . . . . ?
P4 C68 C69 C70 176.4(6) . . . . ?
C103 C104 C105 C106 0.5(14) . . . . ?
C69 C68 C73 C72 -1.3(13) . . . . ?
P4 C68 C73 C72 -177.2(7) . . . . ?
C56 C51 C52 C53 -0.3(13) . . . . ?
P3 C51 C52 C53 173.4(7) . . . . ?
C104 C105 C106 C107 -0.9(14) . . . . ?
C102 C107 C106 C105 0.7(13) . . . . ?
C17 C18 C19 C20 2.1(13) . . . . ?
C40 C41 C42 C43 -0.8(14) . . . . ?
C44 C43 C42 C41 0.1(14) . . . . ?
C28 C27 C26 C25 -1.1(13) . . . . ?
C50 C49 C48 C47 -1.0(15) . . . . ?
C35 C34 C39 C38 2.5(15) . . . . ?
P2 C34 C39 C38 -179.9(9) . . . . ?
C18 C19 C20 C21 -1.0(14) . . . . ?
C27 C26 C25 C24 0.9(15) . . . . ?
C23 C24 C25 C26 -0.1(14) . . . . ?
N16 C97 C98 C99 -1.7(13) . . . . ?
C57 C58 C59 C60 -2.0(15) . . . . ?
C61 C60 C59 C58 2.5(15) . . . . ?
C35 C36 C37 C38 3.0(16) . . . . ?
C19 C20 C21 C22 0.5(15) . . . . ?
C17 C22 C21 C20 -1.1(14) . . . . ?
C109 C108 C113 C112 -1.5(15) . . . . ?
P6 C108 C113 C112 176.4(8) . . . . ?
C72 C71 C70 C69 -1.1(15) . . . . ?
C68 C69 C70 C71 0.9(13) . . . . ?
C68 C73 C72 C71 1.2(15) . . . . ?
C70 C71 C72 C73 0.0(16) . . . . ?
C101 C100 C99 C98 -1.2(13) . . . . ?
C97 C98 C99 C100 1.8(14) . . . . ?
C112 C111 C110 C109 -3.2(17) . . . . ?
C108 C109 C110 C111 2.8(15) . . . . ?
C51 C56 C55 C54 -0.7(13) . . . . ?
C66 C65 C64 C63 -3.6(16) . . . . ?
C56 C55 C54 C53 -0.1(15) . . . . ?
C65 C64 C63 N13 3.0(18) . . . . ?
C67 N13 C63 C64 -1.5(17) . . . . ?
C51 C52 C53 C54 -0.6(15) . . . . ?
C55 C54 C53 C52 0.8(17) . . . . ?
C108 C113 C112 C111 1.1(18) . . . . ?
C110 C111 C112 C113 1.3(19) . . . . ?
C49 C48 C47 C46 -3.9(19) . . . . ?
C49 C50 N12 C46 -3.2(16) . . . . ?
P3 C50 N12 C46 179.4(9) . . . . ?
C34 C39 C38 C37 -0.7(19) . . . . ?
C36 C37 C38 C39 -2.1(19) . . . . ?
C48 C47 C46 N12 5(2) . . . . ?
C50 N12 C46 C47 -2(2) . . . . ?
C9 Re2 N6 Cu1 49.4(12) . . . . ?
C8 Re2 N6 Cu1 -133.9(12) . . . . ?
C10 Re2 N6 Cu1 136.2(12) . . . . ?
C7 Re2 N6 Cu1 -45.5(12) 2_666 . . . ?
C5LA N1L C1L C2L 0 . . . . ?
Re2 N1L C1L C2L 179.3(9) . . . . ?
N1L C1L C2L C3L 0 . . . . ?
C1L C2L C3L C4L 0 . . . . ?
C2L C3L C4L C5LA 0 . . . . ?
C2L C3L C4L C6LA -179.9(3) . . . . ?
C3L C4L C5LA N1L 0 . . . . ?
C6LA C4L C5LA N1L 179.9(3) . . . . ?
C1L N1L C5LA C4L 0 . . . . ?
Re2 N1L C5LA C4L -179.3(9) . . . . ?
C67 P4 C74 C79 57.3(9) . . . . ?
C68 P4 C74 C79 165.0(8) . . . . ?
Cu2 P4 C74 C79 -69.1(9) . . . . ?
C67 P4 C74 C75 -132.2(8) . . . . ?
C68 P4 C74 C75 -24.5(9) . . . . ?
Cu2 P4 C74 C75 101.4(8) . . . . ?
C79 C74 C75 C76 -5.3(15) . . . . ?
P4 C74 C75 C76 -175.7(7) . . . . ?
C74 C75 C76 C77 4.5(17) . . . . ?
C75 C76 C77 C78 -1(2) . . . . ?
C76 C77 C78 C79 -1(2) . . . . ?
C75 C74 C79 C78 3.0(19) . . . . ?
P4 C74 C79 C78 174.4(11) . . . . ?
C77 C78 C79 C74 0(2) . . . . ?
C1M N1M C5M C4M 0 . . . . ?
Re2 N1M C5M C4M -166.2(12) . . . . ?
N1M C5M C4M C3M 0 . . . . ?
N1M C5M C4M C6LB 179.8(2) . . . . ?
C5M C4M C3M C2M 0 . . . . ?
C6LB C4M C3M C2M -179.7(4) . . . . ?
C4M C3M C2M C1M 0 . . . . ?
C3M C2M C1M N1M 0 . . . . ?
C5M N1M C1M C2M 0 . . . . ?
Re2 N1M C1M C2M 166.7(11) . . . . ?
C3M C4M C6LB N2LB -1.6(18) . . . . ?
C5M C4M C6LB N2LB 178.6(16) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 364 electrons were 
found in a volume of 1582Å³ in 1 void per unit cell. 
This is consistent with the presence of 
20[C1O1H4] per Unit Cell 
which account for 360 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.683 0.500 1582.0 364.2 '20 C1O1H4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

