# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_New_Global_Publ_Block
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef 'Re2(O2)(OH)2(hpp)6(triflate)4.cif'

_publ_section_related_literature ?

# Added by publCIF - use a unique identifier for each data block

#==============================================================================

# SUBMISSION DETAILS

_publ_contact_author_name        
'Carlos A. Murillo' # Name of author for correspondence
_publ_contact_author_address     # Address of author for correspondence
;
Departmentof Chemistry, Texas A&M University,P.O. Box 3255,
College Station,Texas 77843-3255, USA
;

_publ_contact_author_email       murillo@tamu.edu
_publ_contact_author_fax         ?
_publ_contact_author_phone       703-292-4970

_publ_contact_letter             
;
Please consider this CIF for publication. I certify that this contibution is the
original work of those listed as authors; that it has not been published
before (in any language or medium) and is not being considered for publication
elsewhere; that all authors concur with and are aware of the submission; that
all workers involved in the study are listed as authors or given proper credit
in the acknowledgements; that I have obtained permission for and acknowledged
the source of any excerpts from other copyright works; and that to the best of
my knowledge the paper contains no statements which are libellous, unlawful or
in any way actionable. All coauthors have made significant scientific
contributions to the work reported, including the ideas and their execution,
and share responsibility and accountability for the results.
;
_publ_requested_category         ?

#==============================================================================

# TITLE AND AUTHOR LIST

_publ_section_title              
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At last: An unprecedented and highly oxidized multiple bonded Re28+ species

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_publ_section_title_footnote     # remove if not required
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# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

# NB if using publCIF, the Author database tool might prove useful
# (see the Tools menu in publCIF)

loop_
_publ_author_name
_publ_author_address
_publ_author_footnote
'Gina M. Chiarella'
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Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.
F.A.Cotton
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.
C.A.Murillo
;
Department of Chemistry, Texas A&M University, P.O. Box 3255, College Station,
Texas 77843-3255, USA
;
.

#==============================================================================

# TEXT

_publ_section_synopsis           
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_publ_section_abstract           
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_publ_section_comment            
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The stucture of the title compound, (I), is shown below. Dimensions are
available in the archived CIF.

For related literature, see [type here to add references to related
literature].
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_publ_section_acknowledgements   # remove if not required
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_publ_section_references         
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_publ_section_figure_captions    
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_publ_section_exptl_prep         
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_publ_section_exptl_refinement   
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#==============================================================================
_publ_manuscript_text            
# Used for convenience to store draft or replaced versions
# of the abstract, comment etc.
# Its contents will not be output
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#==============================================================================

# Formatted by publCIF

data_Re4_(hpp)6_(O)2_(OH)2_Trif4
_database_code_depnum_ccdc_archive 'CCDC 826172'
#TrackingRef 'Re2(O2)(OH)2(hpp)6(triflate)4.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
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_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C44 H74 F6 N18 O10 Re4 S2, 2(C F3 O3 S), 4(C H2 Cl2)'
_chemical_formula_sum            'C50 H82 Cl8 F12 N18 O16 Re4 S4'
_chemical_formula_weight         2575.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.399(8)
_cell_length_b                   15.484(10)
_cell_length_c                   20.484(12)
_cell_angle_alpha                80.220(11)
_cell_angle_beta                 86.058(11)
_cell_angle_gamma                75.259(10)
_cell_volume                     4049(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    7392
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.113
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2488
_exptl_absorpt_coefficient_mu    6.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3196
_exptl_absorpt_correction_T_max  0.3598
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26659
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.83
_diffrn_reflns_theta_max         25.03
_reflns_number_total             14159
_reflns_number_gt                11199
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+16.1840P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14159
_refine_ls_number_parameters     1048
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.0975
_refine_ls_wR_factor_gt          0.0891
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.119
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.63884(2) 0.64426(2) 0.235197(16) 0.02652(9) Uani 1 1 d . . .
Re2 Re 0.51473(2) 0.68770(2) 0.162511(16) 0.02786(9) Uani 1 1 d . . .
Re3 Re 0.46228(2) 0.75965(2) 0.356567(15) 0.02467(8) Uani 1 1 d . . .
Re4 Re 0.35691(2) 0.83204(2) 0.275851(15) 0.02553(9) Uani 1 1 d . . .
S1 S 0.82467(17) 0.58137(15) 0.37636(12) 0.0385(5) Uani 1 1 d . . .
S2 S 0.1977(2) 0.9259(2) 0.12854(13) 0.0662(8) Uani 1 1 d DU . .
O9 O 0.2595(11) 0.9412(17) 0.0756(7) 0.086(4) Uani 0.54(2) 1 d PDU A 1
O10 O 0.1809(16) 0.8344(9) 0.1266(13) 0.101(5) Uani 0.54(2) 1 d PDU A 1
O9A O 0.2058(16) 0.8462(10) 0.1055(10) 0.086(4) Uani 0.46(2) 1 d PD A 2
O10A O 0.2450(15) 0.9878(16) 0.0878(10) 0.101(5) Uani 0.46(2) 1 d PD A 2
O1 O 0.5760(4) 0.6896(3) 0.3125(3) 0.0269(12) Uani 1 1 d . . .
O2 O 0.4113(4) 0.7730(3) 0.2033(3) 0.0268(12) Uani 1 1 d . . .
O3 O 0.5705(4) 0.6903(4) 0.4491(3) 0.0383(14) Uani 1 1 d . . .
H3 H 0.6163 0.6475 0.4385 0.057 Uiso 1 1 calc R . .
O4 O 0.3862(5) 0.7333(4) 0.0808(3) 0.0444(15) Uani 1 1 d . . .
H4 H 0.3403 0.7764 0.0911 0.067 Uiso 1 1 calc R . .
O5 O 0.7891(4) 0.5842(4) 0.3110(3) 0.0383(14) Uani 1 1 d . . .
O6 O 0.7487(5) 0.5712(5) 0.4270(3) 0.069(2) Uani 1 1 d . . .
O7 O 0.8807(6) 0.6466(5) 0.3803(4) 0.074(2) Uani 1 1 d . . .
O8 O 0.2247(4) 0.9216(4) 0.1953(3) 0.0383(14) Uani 1 1 d D A .
F1 F 0.9655(5) 0.4638(5) 0.4466(4) 0.086(2) Uani 1 1 d U . .
F2 F 0.9890(5) 0.4658(5) 0.3434(4) 0.086(2) Uani 1 1 d U . .
F3 F 0.8759(5) 0.4056(4) 0.3946(4) 0.081(2) Uani 1 1 d U . .
F4 F 0.0542(10) 1.0635(8) 0.1383(7) 0.171(4) Uani 1 1 d U . .
F5 F 0.0113(7) 0.9486(8) 0.1682(5) 0.142(3) Uani 1 1 d U . .
F6 F 0.0305(8) 0.9958(8) 0.0658(5) 0.148(4) Uani 1 1 d U . .
N1 N 0.6925(5) 0.7578(4) 0.2041(3) 0.0332(16) Uani 1 1 d . . .
N2 N 0.5841(5) 0.7885(4) 0.1153(3) 0.0335(16) Uani 1 1 d . . .
N3 N 0.7124(6) 0.8688(5) 0.1134(4) 0.046(2) Uani 1 1 d . . .
N4 N 0.7410(5) 0.5854(5) 0.1663(4) 0.0366(17) Uani 1 1 d . . .
N5 N 0.6017(5) 0.6041(5) 0.1006(3) 0.0358(17) Uani 1 1 d . . .
N6 N 0.7681(6) 0.5331(5) 0.0640(4) 0.049(2) Uani 1 1 d . . .
N7 N 0.5996(5) 0.5224(4) 0.2627(3) 0.0308(15) Uani 1 1 d U C .
N8 N 0.4527(5) 0.5815(5) 0.2007(3) 0.0334(16) Uani 1 1 d . C .
N9 N 0.4866(6) 0.4295(5) 0.2553(4) 0.0398(18) Uani 1 1 d . C .
N10 N 0.5259(5) 0.8699(4) 0.3478(3) 0.0276(14) Uani 1 1 d . . .
N11 N 0.4398(5) 0.9288(4) 0.2502(3) 0.0304(15) Uani 1 1 d . . .
N12 N 0.5416(6) 1.0115(5) 0.2898(4) 0.0403(18) Uani 1 1 d . . .
N13 N 0.3564(5) 0.8154(4) 0.4251(3) 0.0296(15) Uani 1 1 d . . .
N14 N 0.2717(5) 0.9163(4) 0.3387(3) 0.0345(16) Uani 1 1 d . . .
N15 N 0.2165(5) 0.9356(5) 0.4485(4) 0.0375(17) Uani 1 1 d . . .
N16 N 0.3921(5) 0.6546(4) 0.3730(3) 0.0277(15) Uani 1 1 d . . .
N17 N 0.2616(5) 0.7453(4) 0.3063(3) 0.0303(15) Uani 1 1 d . . .
N18 N 0.2336(5) 0.6144(5) 0.3746(4) 0.0388(18) Uani 1 1 d . . .
C1 C 0.6627(6) 0.8053(5) 0.1436(4) 0.0311(19) Uani 1 1 d . . .
C2 C 0.7676(8) 0.7811(7) 0.2413(5) 0.054(3) Uani 1 1 d DU . .
H2A H 0.8327 0.7347 0.2405 0.065 Uiso 1 1 calc R . .
H2B H 0.7431 0.7795 0.2876 0.065 Uiso 1 1 calc R . .
C3 C 0.7883(10) 0.8690(8) 0.2175(6) 0.074(3) Uani 1 1 d DU . .
H3A H 0.8517 0.8720 0.2373 0.089 Uiso 1 1 calc R . .
H3B H 0.7315 0.9163 0.2319 0.089 Uiso 1 1 calc R . .
C4 C 0.7999(9) 0.8864(8) 0.1448(5) 0.065(3) Uani 1 1 d U . .
H4A H 0.8647 0.8473 0.1308 0.077 Uiso 1 1 calc R . .
H4B H 0.8027 0.9494 0.1304 0.077 Uiso 1 1 calc R . .
C5 C 0.6941(9) 0.9143(8) 0.0467(5) 0.067(3) Uani 1 1 d U . .
H5A H 0.7601 0.9172 0.0238 0.081 Uiso 1 1 calc R . .
H5B H 0.6529 0.9763 0.0472 0.081 Uiso 1 1 calc R . .
C6 C 0.6388(10) 0.8659(9) 0.0105(6) 0.078(3) Uani 1 1 d U . .
H6A H 0.6121 0.9052 -0.0305 0.094 Uiso 1 1 calc R . .
H6B H 0.6876 0.8118 -0.0017 0.094 Uiso 1 1 calc R . .
C7 C 0.5530(9) 0.8389(8) 0.0497(5) 0.059(3) Uani 1 1 d U . .
H7A H 0.4983 0.8931 0.0550 0.071 Uiso 1 1 calc R . .
H7B H 0.5246 0.8013 0.0257 0.071 Uiso 1 1 calc R . .
C8 C 0.7034(7) 0.5733(6) 0.1090(5) 0.038(2) Uani 1 1 d . . .
C9 C 0.8538(7) 0.5680(7) 0.1689(5) 0.054(3) Uani 1 1 d . . .
H9A H 0.8738 0.5666 0.2143 0.065 Uiso 1 1 calc R . .
H9B H 0.8776 0.6166 0.1401 0.065 Uiso 1 1 calc R . .
C10 C 0.9025(8) 0.4793(8) 0.1466(6) 0.069(3) Uani 1 1 d . . .
H10A H 0.9777 0.4659 0.1498 0.083 Uiso 1 1 calc R . .
H10B H 0.8780 0.4309 0.1751 0.083 Uiso 1 1 calc R . .
C11 C 0.8743(8) 0.4845(8) 0.0764(6) 0.068(3) Uani 1 1 d . . .
H11A H 0.9199 0.5147 0.0467 0.082 Uiso 1 1 calc R . .
H11B H 0.8850 0.4230 0.0663 0.082 Uiso 1 1 calc R . .
C12 C 0.7335(9) 0.5336(9) -0.0025(6) 0.071(3) Uani 1 1 d . . .
H12A H 0.7402 0.4711 -0.0089 0.086 Uiso 1 1 calc R . .
H12B H 0.7791 0.5593 -0.0354 0.086 Uiso 1 1 calc R . .
C13 C 0.6253(9) 0.5858(9) -0.0149(6) 0.069(3) Uani 1 1 d . . .
H13A H 0.5981 0.5659 -0.0515 0.083 Uiso 1 1 calc R . .
H13B H 0.6223 0.6504 -0.0270 0.083 Uiso 1 1 calc R . .
C14 C 0.5618(7) 0.5696(7) 0.0478(5) 0.048(2) Uani 1 1 d . . .
H14A H 0.4891 0.6008 0.0405 0.057 Uiso 1 1 calc R . .
H14B H 0.5666 0.5047 0.0606 0.057 Uiso 1 1 calc R . .
C15 C 0.5124(6) 0.5098(5) 0.2393(4) 0.0331(19) Uani 1 1 d . . .
C16 C 0.6698(8) 0.4448(6) 0.2978(6) 0.058(3) Uani 1 1 d DU . .
H16A H 0.7073 0.4655 0.3290 0.069 Uiso 1 1 calc R B 1
H16B H 0.7205 0.4172 0.2658 0.069 Uiso 1 1 calc R B 1
C17 C 0.6225(11) 0.3744(9) 0.3348(7) 0.050(3) Uani 0.624(15) 1 d PDU C 1
H17A H 0.5819 0.3969 0.3728 0.060 Uiso 0.624(15) 1 calc PR C 1
H17B H 0.6766 0.3209 0.3516 0.060 Uiso 0.624(15) 1 calc PR C 1
C17A C 0.6636(13) 0.3538(12) 0.2888(14) 0.050(3) Uani 0.376(15) 1 d PD C 2
H17C H 0.7007 0.3087 0.3242 0.060 Uiso 0.376(15) 1 calc PR C 2
H17D H 0.6965 0.3400 0.2463 0.060 Uiso 0.376(15) 1 calc PR C 2
C18 C 0.5543(7) 0.3494(6) 0.2904(5) 0.049(3) Uani 1 1 d D . .
H18A H 0.5968 0.3143 0.2584 0.059 Uiso 1 1 calc R C 1
H18B H 0.5129 0.3114 0.3167 0.059 Uiso 1 1 calc R C 1
C19 C 0.3962(7) 0.4161(6) 0.2256(5) 0.049(2) Uani 1 1 d . . .
H19A H 0.3724 0.3664 0.2528 0.059 Uiso 1 1 calc R C .
H19B H 0.4148 0.4002 0.1813 0.059 Uiso 1 1 calc R . .
C20 C 0.3124(7) 0.5008(7) 0.2211(6) 0.058(3) Uani 1 1 d . C .
H20A H 0.2918 0.5153 0.2655 0.070 Uiso 1 1 calc R . .
H20B H 0.2520 0.4926 0.2007 0.070 Uiso 1 1 calc R . .
C21 C 0.3506(7) 0.5767(6) 0.1799(5) 0.046(2) Uani 1 1 d . . .
H21A H 0.3557 0.5684 0.1333 0.055 Uiso 1 1 calc R C .
H21B H 0.3003 0.6341 0.1834 0.055 Uiso 1 1 calc R . .
C22 C 0.5011(6) 0.9380(5) 0.2958(4) 0.033(2) Uani 1 1 d . . .
C23 C 0.5894(8) 0.8812(6) 0.3994(5) 0.047(2) Uani 1 1 d . . .
H23A H 0.6625 0.8581 0.3879 0.057 Uiso 1 1 calc R . .
H23B H 0.5740 0.8457 0.4415 0.057 Uiso 1 1 calc R . .
C24 C 0.5705(8) 0.9782(6) 0.4077(5) 0.047(2) Uani 1 1 d . . .
H24A H 0.4982 1.0014 0.4209 0.057 Uiso 1 1 calc R . .
H24B H 0.6143 0.9839 0.4424 0.057 Uiso 1 1 calc R . .
C25 C 0.5948(8) 1.0312(6) 0.3436(5) 0.049(2) Uani 1 1 d . . .
H25A H 0.5729 1.0960 0.3461 0.059 Uiso 1 1 calc R . .
H25B H 0.6695 1.0156 0.3346 0.059 Uiso 1 1 calc R . .
C26 C 0.5199(8) 1.0815(6) 0.2317(5) 0.051(3) Uani 1 1 d . . .
H26A H 0.5776 1.1104 0.2228 0.061 Uiso 1 1 calc R . .
H26B H 0.4578 1.1279 0.2405 0.061 Uiso 1 1 calc R . .
C27 C 0.5044(8) 1.0427(7) 0.1729(5) 0.054(3) Uani 1 1 d . . .
H27A H 0.5685 1.0008 0.1611 0.065 Uiso 1 1 calc R . .
H27B H 0.4851 1.0911 0.1351 0.065 Uiso 1 1 calc R . .
C28 C 0.4207(8) 0.9939(6) 0.1889(5) 0.047(2) Uani 1 1 d . . .
H28A H 0.3546 1.0380 0.1935 0.056 Uiso 1 1 calc R . .
H28B H 0.4156 0.9621 0.1523 0.056 Uiso 1 1 calc R . .
C29 C 0.2809(6) 0.8910(5) 0.4048(4) 0.0321(19) Uani 1 1 d . . .
C30 C 0.3474(7) 0.7757(6) 0.4951(4) 0.039(2) Uani 1 1 d . . .
H30A H 0.4101 0.7284 0.5076 0.047 Uiso 1 1 calc R . .
H30B H 0.2888 0.7479 0.5014 0.047 Uiso 1 1 calc R . .
C31 C 0.3324(8) 0.8467(7) 0.5385(5) 0.053(3) Uani 1 1 d . . .
H31A H 0.3905 0.8753 0.5323 0.064 Uiso 1 1 calc R . .
H31B H 0.3287 0.8195 0.5852 0.064 Uiso 1 1 calc R . .
C32 C 0.2320(8) 0.9170(7) 0.5197(5) 0.050(2) Uani 1 1 d . . .
H32A H 0.1739 0.8953 0.5420 0.059 Uiso 1 1 calc R . .
H32B H 0.2327 0.9733 0.5352 0.059 Uiso 1 1 calc R . .
C33 C 0.1289(7) 1.0113(7) 0.4278(5) 0.050(2) Uani 1 1 d U . .
H33A H 0.1398 1.0663 0.4407 0.059 Uiso 1 1 calc R . .
H33B H 0.0661 0.9994 0.4509 0.059 Uiso 1 1 calc R . .
C34 C 0.1143(9) 1.0265(8) 0.3560(5) 0.065(3) Uani 1 1 d U . .
H34A H 0.0724 0.9871 0.3462 0.078 Uiso 1 1 calc R . .
H34B H 0.0760 1.0892 0.3423 0.078 Uiso 1 1 calc R . .
C35 C 0.2104(8) 1.0093(6) 0.3174(5) 0.053(2) Uani 1 1 d U . .
H35A H 0.2500 1.0525 0.3233 0.063 Uiso 1 1 calc R . .
H35B H 0.1954 1.0176 0.2702 0.063 Uiso 1 1 calc R . .
C36 C 0.2949(6) 0.6705(5) 0.3515(4) 0.0304(18) Uani 1 1 d . . .
C37 C 0.4374(7) 0.5693(6) 0.4145(5) 0.046(2) Uani 1 1 d U . .
H37A H 0.5069 0.5450 0.3968 0.055 Uiso 1 1 calc R . .
H37B H 0.4447 0.5813 0.4591 0.055 Uiso 1 1 calc R . .
C38 C 0.3798(8) 0.5005(7) 0.4197(6) 0.066(3) Uani 1 1 d U . .
H38A H 0.4047 0.4529 0.4571 0.080 Uiso 1 1 calc R . .
H38B H 0.3913 0.4730 0.3792 0.080 Uiso 1 1 calc R . .
C39 C 0.2662(8) 0.5408(7) 0.4296(5) 0.057(3) Uani 1 1 d U . .
H39A H 0.2276 0.4947 0.4302 0.068 Uiso 1 1 calc R . .
H39B H 0.2532 0.5639 0.4718 0.068 Uiso 1 1 calc R . .
C40 C 0.1280(7) 0.6274(7) 0.3521(5) 0.054(3) Uani 1 1 d U . .
H40A H 0.1190 0.5696 0.3432 0.065 Uiso 1 1 calc R . .
H40B H 0.0783 0.6470 0.3872 0.065 Uiso 1 1 calc R . .
C41 C 0.1070(8) 0.6950(8) 0.2918(6) 0.069(3) Uani 1 1 d U . .
H41A H 0.1335 0.6653 0.2533 0.083 Uiso 1 1 calc R . .
H41B H 0.0321 0.7177 0.2877 0.083 Uiso 1 1 calc R . .
C42 C 0.1519(7) 0.7707(7) 0.2903(6) 0.062(3) Uani 1 1 d U . .
H42A H 0.1135 0.8089 0.3218 0.074 Uiso 1 1 calc R . .
H42B H 0.1438 0.8070 0.2460 0.074 Uiso 1 1 calc R . .
C43 C 0.9193(8) 0.4736(7) 0.3906(7) 0.063(2) Uani 1 1 d U . .
C44 C 0.0690(10) 0.9849(10) 0.1224(9) 0.110(4) Uani 1 1 d DU A .
S3 S 0.33676(18) 0.21295(16) 0.40739(12) 0.0416(5) Uani 1 1 d . . .
S4 S 0.6821(11) 0.2854(8) 0.0914(12) 0.079(2) Uani 0.521(13) 1 d PDU D 1
O15 O 0.7811(19) 0.3008(15) 0.1159(11) 0.116(5) Uani 0.521(13) 1 d PDU D 1
O16 O 0.5993(17) 0.3141(16) 0.1301(11) 0.110(5) Uani 0.521(13) 1 d PDU D 1
S4A S 0.6586(12) 0.2842(8) 0.0923(14) 0.079(2) Uani 0.479(13) 1 d PD D 2
O15A O 0.708(2) 0.3249(16) 0.1383(12) 0.116(5) Uani 0.479(13) 1 d PD D 2
O16A O 0.5671(17) 0.2621(17) 0.1127(12) 0.110(5) Uani 0.479(13) 1 d PD D 2
O11 O 0.3646(6) 0.1926(5) 0.3420(4) 0.071(2) Uani 1 1 d . . .
O12 O 0.4047(5) 0.2579(5) 0.4323(3) 0.063(2) Uani 1 1 d . . .
O13 O 0.3075(5) 0.1434(5) 0.4539(4) 0.0603(19) Uani 1 1 d . . .
O14 O 0.6740(6) 0.3236(5) 0.0237(4) 0.076(2) Uani 1 1 d U . .
C45 C 0.2183(8) 0.3006(7) 0.3954(6) 0.056(3) Uani 1 1 d . . .
C46 C 0.7358(14) 0.1723(10) 0.0942(8) 0.101(5) Uani 1 1 d DU . .
F7 F 0.1430(5) 0.2690(5) 0.3774(4) 0.092(2) Uani 1 1 d . . .
F8 F 0.1861(5) 0.3331(5) 0.4510(4) 0.084(2) Uani 1 1 d . . .
F9 F 0.2298(5) 0.3687(4) 0.3502(3) 0.080(2) Uani 1 1 d . . .
F10 F 0.7438(8) 0.1251(6) 0.1531(5) 0.143(4) Uani 1 1 d . D .
F11 F 0.6623(15) 0.1431(10) 0.0631(7) 0.227(8) Uani 1 1 d DU D .
F12 F 0.8156(11) 0.1542(8) 0.0662(8) 0.236(9) Uani 1 1 d . D .
C47 C 0.0885(8) 0.1953(8) 0.5495(5) 0.062(3) Uani 1 1 d . . .
H47A H 0.0891 0.2528 0.5633 0.074 Uiso 1 1 calc R . .
H47B H 0.1450 0.1814 0.5170 0.074 Uiso 1 1 calc R . .
C48 C 0.8838(14) 0.1968(11) 0.2489(8) 0.113(5) Uani 1 1 d D . .
H48A H 0.8304 0.2355 0.2191 0.136 Uiso 1 1 calc R E 1
H48B H 0.9409 0.1678 0.2212 0.136 Uiso 1 1 calc R E 1
C50 C 0.0691(11) 0.7234(10) 0.0434(8) 0.099(5) Uani 1 1 d D . .
H50A H 0.0658 0.7782 0.0623 0.118 Uiso 1 1 calc R F 1
H50B H 0.1242 0.7181 0.0092 0.118 Uiso 1 1 calc R F 1
Cl1 Cl 0.1068(2) 0.1084(2) 0.61918(17) 0.0811(9) Uani 1 1 d . . .
Cl2 Cl -0.0290(3) 0.2052(2) 0.51350(19) 0.0895(10) Uani 1 1 d . . .
Cl3 Cl 0.8329(5) 0.1131(4) 0.2960(3) 0.154(2) Uani 1 1 d . G .
Cl8 Cl -0.0458(4) 0.7326(4) 0.0084(3) 0.1350(17) Uani 1 1 d . G .
Cl4 Cl 0.930(2) 0.2662(10) 0.2932(6) 0.144(6) Uani 0.688(8) 1 d PD G 1
C49 C 0.1905(14) 0.3449(12) 0.1664(14) 0.153(16) Uani 0.688(8) 1 d PD G 1
H49A H 0.2039 0.3731 0.2032 0.184 Uiso 0.688(8) 1 calc PR G 1
H49B H 0.1633 0.3906 0.1285 0.184 Uiso 0.688(8) 1 calc PR G 1
Cl5 Cl 0.2950(10) 0.2581(6) 0.1458(5) 0.198(4) Uani 0.688(8) 1 d PD G 1
Cl6 Cl 0.117(2) 0.264(2) 0.1899(15) 0.478(15) Uani 0.688(8) 1 d PDU G 1
Cl7 Cl 0.0982(7) 0.6288(5) 0.1059(3) 0.088(2) Uani 0.688(8) 1 d PD G 1
Cl4A Cl 0.910(5) 0.246(2) 0.3153(14) 0.144(6) Uani 0.312(8) 1 d PD G 2
C49A C 0.215(4) 0.242(2) 0.215(3) 0.153(16) Uani 0.312(8) 1 d PD G 2
H49C H 0.2901 0.2305 0.2133 0.184 Uiso 0.312(8) 1 calc PR G 2
H49D H 0.1929 0.2200 0.2598 0.184 Uiso 0.312(8) 1 calc PR G 2
Cl5A Cl 0.178(2) 0.1859(15) 0.1611(11) 0.198(4) Uani 0.312(8) 1 d PD G 2
Cl6A Cl 0.161(5) 0.356(3) 0.196(4) 0.478(15) Uani 0.312(8) 1 d PD G 2
Cl7A Cl 0.0800(17) 0.6574(13) 0.1212(7) 0.088(2) Uani 0.312(8) 1 d PD G 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.02631(16) 0.02936(17) 0.02275(18) -0.00230(13) -0.00034(13) -0.00607(13)
Re2 0.02998(17) 0.03262(17) 0.02019(17) -0.00438(13) -0.00126(13) -0.00601(14)
Re3 0.02685(16) 0.02777(16) 0.01963(17) -0.00299(13) -0.00236(13) -0.00721(13)
Re4 0.02763(16) 0.02762(16) 0.02040(17) -0.00244(13) -0.00204(13) -0.00565(13)
S1 0.0351(11) 0.0410(12) 0.0371(13) -0.0057(10) -0.0064(10) -0.0042(10)
S2 0.0596(17) 0.105(2) 0.0297(14) -0.0059(15) -0.0068(13) -0.0131(17)
O9 0.084(7) 0.125(9) 0.047(6) -0.034(6) 0.007(6) -0.013(6)
O10 0.121(9) 0.112(8) 0.085(9) -0.001(7) -0.021(7) -0.063(7)
O9A 0.084(7) 0.125(9) 0.047(6) -0.034(6) 0.007(6) -0.013(6)
O10A 0.121(9) 0.112(8) 0.085(9) -0.001(7) -0.021(7) -0.063(7)
O1 0.027(3) 0.029(3) 0.025(3) -0.001(2) -0.005(2) -0.008(2)
O2 0.028(3) 0.028(3) 0.024(3) -0.002(2) -0.005(2) -0.006(2)
O3 0.034(3) 0.038(3) 0.039(4) -0.005(3) -0.007(3) -0.001(3)
O4 0.045(4) 0.053(4) 0.033(4) -0.014(3) -0.009(3) -0.001(3)
O5 0.037(3) 0.043(3) 0.035(4) -0.010(3) -0.004(3) -0.007(3)
O6 0.052(4) 0.089(6) 0.041(4) 0.011(4) 0.005(3) 0.015(4)
O7 0.084(6) 0.053(4) 0.093(6) -0.012(4) -0.033(5) -0.024(4)
O8 0.037(3) 0.048(4) 0.028(3) -0.001(3) -0.008(3) -0.007(3)
F1 0.079(4) 0.077(4) 0.093(5) -0.012(4) -0.055(4) 0.009(3)
F2 0.055(4) 0.087(5) 0.098(5) -0.019(4) 0.002(4) 0.018(3)
F3 0.085(4) 0.045(3) 0.107(5) 0.005(3) -0.043(4) -0.009(3)
F4 0.179(7) 0.134(6) 0.185(8) -0.039(6) -0.079(6) 0.017(6)
F5 0.086(5) 0.200(7) 0.136(7) -0.011(6) -0.020(5) -0.033(5)
F6 0.130(6) 0.181(7) 0.117(6) -0.018(6) -0.069(5) 0.004(6)
N1 0.039(4) 0.035(4) 0.024(4) 0.001(3) -0.002(3) -0.010(3)
N2 0.041(4) 0.039(4) 0.018(4) 0.001(3) 0.004(3) -0.010(3)
N3 0.061(5) 0.054(5) 0.027(4) 0.002(4) 0.001(4) -0.028(4)
N4 0.027(4) 0.041(4) 0.038(4) -0.002(3) 0.005(3) -0.003(3)
N5 0.040(4) 0.036(4) 0.032(4) -0.010(3) 0.003(3) -0.007(3)
N6 0.042(4) 0.058(5) 0.048(5) -0.027(4) 0.012(4) -0.005(4)
N7 0.034(4) 0.031(3) 0.026(4) 0.002(3) -0.004(3) -0.009(3)
N8 0.032(4) 0.042(4) 0.027(4) -0.003(3) -0.004(3) -0.012(3)
N9 0.047(4) 0.040(4) 0.037(4) -0.008(3) 0.002(4) -0.017(4)
N10 0.029(3) 0.032(3) 0.025(4) -0.007(3) -0.007(3) -0.009(3)
N11 0.035(4) 0.030(3) 0.026(4) -0.003(3) 0.000(3) -0.010(3)
N12 0.055(5) 0.034(4) 0.037(4) -0.004(3) -0.001(4) -0.021(4)
N13 0.031(4) 0.031(4) 0.027(4) -0.006(3) 0.003(3) -0.007(3)
N14 0.037(4) 0.031(4) 0.033(4) -0.004(3) -0.002(3) -0.004(3)
N15 0.039(4) 0.041(4) 0.031(4) -0.018(3) 0.003(3) -0.001(3)
N16 0.033(4) 0.032(3) 0.022(4) -0.004(3) -0.008(3) -0.011(3)
N17 0.028(3) 0.037(4) 0.023(4) 0.003(3) 0.002(3) -0.010(3)
N18 0.037(4) 0.048(4) 0.033(4) 0.006(3) -0.002(3) -0.021(3)
C1 0.034(4) 0.032(4) 0.026(5) -0.001(4) 0.003(4) -0.007(4)
C2 0.064(6) 0.067(6) 0.040(5) 0.008(5) -0.019(5) -0.040(5)
C3 0.086(6) 0.090(6) 0.058(6) 0.010(5) -0.020(5) -0.050(5)
C4 0.073(6) 0.080(6) 0.052(6) 0.004(5) -0.004(5) -0.048(5)
C5 0.093(7) 0.079(7) 0.036(5) 0.020(5) -0.011(5) -0.048(6)
C6 0.100(7) 0.095(6) 0.044(5) 0.018(5) -0.011(5) -0.050(6)
C7 0.079(6) 0.077(6) 0.028(5) 0.011(5) -0.016(5) -0.041(5)
C8 0.037(5) 0.037(5) 0.039(5) -0.005(4) 0.009(4) -0.010(4)
C9 0.036(5) 0.083(8) 0.044(6) -0.026(6) 0.004(5) -0.007(5)
C10 0.043(6) 0.073(8) 0.077(9) -0.012(7) 0.009(6) 0.011(6)
C11 0.056(7) 0.080(8) 0.075(9) -0.053(7) 0.020(6) -0.008(6)
C12 0.074(8) 0.097(9) 0.053(7) -0.043(7) 0.024(6) -0.026(7)
C13 0.080(8) 0.085(8) 0.046(7) -0.031(6) 0.005(6) -0.014(7)
C14 0.043(5) 0.059(6) 0.047(6) -0.031(5) -0.003(5) -0.006(5)
C15 0.042(5) 0.036(5) 0.023(4) -0.010(4) 0.009(4) -0.013(4)
C16 0.056(6) 0.037(5) 0.077(7) 0.011(5) -0.027(5) -0.013(4)
C17 0.059(8) 0.030(6) 0.055(9) 0.002(6) -0.001(7) -0.007(6)
C17A 0.059(8) 0.030(6) 0.055(9) 0.002(6) -0.001(7) -0.007(6)
C18 0.054(6) 0.028(5) 0.063(7) 0.006(4) 0.001(5) -0.014(4)
C19 0.056(6) 0.047(6) 0.051(6) -0.007(5) 0.005(5) -0.028(5)
C20 0.045(6) 0.078(7) 0.059(7) -0.007(6) -0.009(5) -0.029(6)
C21 0.044(5) 0.051(6) 0.047(6) -0.004(5) -0.008(4) -0.020(5)
C22 0.036(5) 0.030(4) 0.035(5) -0.011(4) 0.010(4) -0.012(4)
C23 0.057(6) 0.045(5) 0.045(6) -0.005(5) -0.023(5) -0.015(5)
C24 0.060(6) 0.045(5) 0.044(6) -0.012(5) -0.017(5) -0.017(5)
C25 0.057(6) 0.040(5) 0.057(7) -0.008(5) -0.016(5) -0.020(5)
C26 0.075(7) 0.038(5) 0.043(6) 0.000(4) 0.006(5) -0.026(5)
C27 0.070(7) 0.050(6) 0.038(6) 0.006(5) 0.004(5) -0.019(5)
C28 0.062(6) 0.040(5) 0.034(5) 0.012(4) -0.006(5) -0.016(5)
C29 0.030(4) 0.031(4) 0.036(5) -0.004(4) 0.007(4) -0.012(4)
C30 0.048(5) 0.045(5) 0.023(5) -0.007(4) 0.001(4) -0.009(4)
C31 0.075(7) 0.064(6) 0.026(5) -0.022(5) -0.005(5) -0.015(6)
C32 0.057(6) 0.058(6) 0.036(6) -0.027(5) 0.003(5) -0.006(5)
C33 0.048(5) 0.053(5) 0.044(5) -0.021(4) 0.008(4) -0.001(4)
C34 0.068(6) 0.058(5) 0.055(5) -0.009(5) 0.001(5) 0.010(5)
C35 0.061(6) 0.040(5) 0.044(5) -0.003(4) -0.001(5) 0.009(4)
C36 0.036(4) 0.034(4) 0.022(4) -0.004(3) 0.004(4) -0.013(4)
C37 0.050(5) 0.035(4) 0.047(5) 0.011(4) -0.005(4) -0.011(4)
C38 0.067(5) 0.060(5) 0.066(6) 0.016(5) -0.014(5) -0.018(5)
C39 0.057(5) 0.055(5) 0.056(6) 0.020(5) -0.007(5) -0.026(5)
C40 0.036(5) 0.062(6) 0.064(7) 0.004(5) -0.001(5) -0.019(5)
C41 0.041(5) 0.086(7) 0.079(8) 0.013(6) -0.019(5) -0.026(5)
C42 0.038(5) 0.066(7) 0.074(8) 0.021(6) -0.020(5) -0.019(5)
C43 0.051(5) 0.056(5) 0.081(5) -0.014(5) -0.030(4) -0.004(4)
C44 0.092(5) 0.127(7) 0.106(7) -0.025(7) -0.044(6) -0.001(6)
S3 0.0411(12) 0.0532(14) 0.0319(13) -0.0132(11) -0.0055(10) -0.0086(11)
S4 0.086(5) 0.089(2) 0.0447(19) -0.0206(18) -0.014(5) 0.020(3)
O15 0.125(7) 0.117(7) 0.111(7) -0.026(5) -0.010(5) -0.035(5)
O16 0.102(6) 0.117(6) 0.102(6) -0.020(5) 0.015(4) -0.013(4)
S4A 0.086(5) 0.089(2) 0.0447(19) -0.0206(18) -0.014(5) 0.020(3)
O15A 0.125(7) 0.117(7) 0.111(7) -0.026(5) -0.010(5) -0.035(5)
O16A 0.102(6) 0.117(6) 0.102(6) -0.020(5) 0.015(4) -0.013(4)
O11 0.074(5) 0.088(6) 0.049(5) -0.032(4) -0.001(4) -0.004(4)
O12 0.054(4) 0.097(6) 0.046(4) -0.012(4) -0.006(3) -0.032(4)
O13 0.065(5) 0.054(4) 0.057(5) 0.002(4) -0.011(4) -0.010(4)
O14 0.085(4) 0.073(4) 0.069(4) -0.010(3) -0.014(3) -0.014(3)
C45 0.045(6) 0.059(6) 0.059(7) -0.002(6) -0.001(5) -0.011(5)
C46 0.119(13) 0.085(7) 0.086(11) 0.019(8) 0.029(9) -0.033(9)
F7 0.059(4) 0.102(6) 0.115(6) 0.007(5) -0.032(4) -0.027(4)
F8 0.082(5) 0.072(4) 0.089(5) -0.020(4) 0.030(4) -0.009(4)
F9 0.082(5) 0.061(4) 0.080(5) 0.020(4) 0.001(4) -0.009(3)
F10 0.170(9) 0.114(7) 0.121(8) 0.055(6) -0.021(7) -0.036(7)
F11 0.38(2) 0.201(13) 0.153(12) 0.029(10) -0.102(13) -0.185(15)
F12 0.191(13) 0.120(9) 0.282(17) 0.061(10) 0.142(13) 0.067(9)
C47 0.070(7) 0.070(7) 0.057(7) -0.027(6) 0.009(6) -0.030(6)
C48 0.151(16) 0.105(12) 0.090(12) -0.012(10) -0.009(11) -0.043(11)
C50 0.090(10) 0.115(12) 0.107(12) -0.030(10) 0.023(9) -0.054(9)
Cl1 0.0620(18) 0.096(2) 0.079(2) -0.0105(18) 0.0061(16) -0.0124(17)
Cl2 0.089(2) 0.088(2) 0.094(3) -0.023(2) -0.022(2) -0.0152(19)
Cl3 0.190(5) 0.166(5) 0.118(4) 0.019(3) -0.003(4) -0.090(4)
Cl8 0.119(4) 0.147(4) 0.126(4) 0.007(3) -0.035(3) -0.020(3)
Cl4 0.164(12) 0.081(8) 0.189(10) -0.014(7) -0.087(11) -0.016(6)
C49 0.15(2) 0.069(13) 0.25(4) 0.062(17) -0.16(3) -0.058(14)
Cl5 0.287(12) 0.141(7) 0.158(8) 0.024(6) -0.034(8) -0.061(7)
Cl6 0.476(17) 0.468(18) 0.483(17) -0.077(10) -0.023(10) -0.101(10)
Cl7 0.058(4) 0.127(6) 0.081(4) -0.037(3) 0.010(3) -0.013(4)
Cl4A 0.164(12) 0.081(8) 0.189(10) -0.014(7) -0.087(11) -0.016(6)
C49A 0.15(2) 0.069(13) 0.25(4) 0.062(17) -0.16(3) -0.058(14)
Cl5A 0.287(12) 0.141(7) 0.158(8) 0.024(6) -0.034(8) -0.061(7)
Cl6A 0.476(17) 0.468(18) 0.483(17) -0.077(10) -0.023(10) -0.101(10)
Cl7A 0.058(4) 0.127(6) 0.081(4) -0.037(3) 0.010(3) -0.013(4)

_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 O1 1.897(5) . ?
Re1 N1 2.053(6) . ?
Re1 N4 2.058(7) . ?
Re1 N7 2.063(6) . ?
Re1 Re2 2.2058(11) . ?
Re1 O5 2.514(6) . ?
Re2 O2 1.910(5) . ?
Re2 N8 2.044(6) . ?
Re2 N5 2.055(7) . ?
Re2 N2 2.083(6) . ?
Re2 O4 2.375(6) . ?
Re3 O1 1.902(5) . ?
Re3 N16 2.048(6) . ?
Re3 N13 2.059(6) . ?
Re3 N10 2.071(6) . ?
Re3 Re4 2.2066(10) . ?
Re3 O3 2.396(6) . ?
Re4 O2 1.883(5) . ?
Re4 N11 2.062(6) . ?
Re4 N14 2.067(7) . ?
Re4 N17 2.075(6) . ?
Re4 O8 2.481(6) . ?
S1 O7 1.419(7) . ?
S1 O6 1.421(7) . ?
S1 O5 1.441(6) . ?
S1 C43 1.813(11) . ?
S2 O9 1.344(11) . ?
S2 O9A 1.370(11) . ?
S2 O10A 1.408(11) . ?
S2 O8 1.425(6) . ?
S2 O10 1.497(12) . ?
S2 C44 1.736(12) . ?
O3 H3 0.8300 . ?
O4 H4 0.8300 . ?
F1 C43 1.309(13) . ?
F2 C43 1.297(13) . ?
F3 C43 1.315(12) . ?
F4 C44 1.277(17) . ?
F5 C44 1.318(17) . ?
F6 C44 1.271(17) . ?
N1 C1 1.359(10) . ?
N1 C2 1.452(11) . ?
N2 C1 1.337(11) . ?
N2 C7 1.463(11) . ?
N3 C1 1.364(10) . ?
N3 C5 1.432(11) . ?
N3 C4 1.479(13) . ?
N4 C8 1.367(11) . ?
N4 C9 1.469(11) . ?
N5 C8 1.338(11) . ?
N5 C14 1.471(11) . ?
N6 C8 1.341(11) . ?
N6 C11 1.447(13) . ?
N6 C12 1.467(14) . ?
N7 C15 1.363(10) . ?
N7 C16 1.438(11) . ?
N8 C15 1.354(11) . ?
N8 C21 1.483(10) . ?
N9 C15 1.355(10) . ?
N9 C18 1.447(11) . ?
N9 C19 1.468(12) . ?
N10 C22 1.359(10) . ?
N10 C23 1.461(11) . ?
N11 C22 1.332(11) . ?
N11 C28 1.463(10) . ?
N12 C22 1.366(10) . ?
N12 C26 1.456(11) . ?
N12 C25 1.466(12) . ?
N13 C29 1.363(10) . ?
N13 C30 1.471(10) . ?
N14 C29 1.348(10) . ?
N14 C35 1.475(11) . ?
N15 C29 1.351(10) . ?
N15 C32 1.456(11) . ?
N15 C33 1.460(11) . ?
N16 C36 1.353(10) . ?
N16 C37 1.455(10) . ?
N17 C36 1.351(10) . ?
N17 C42 1.467(10) . ?
N18 C36 1.351(10) . ?
N18 C39 1.462(11) . ?
N18 C40 1.472(11) . ?
C2 C3 1.455(11) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C3 C4 1.473(15) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 C6 1.486(15) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.464(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C9 C10 1.495(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C10 C11 1.497(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C12 C13 1.484(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C13 C14 1.513(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C16 C17 1.473(12) . ?
C16 C17A 1.474(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C17 C18 1.493(13) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17A C18 1.482(15) . ?
C17A H17C 0.9800 . ?
C17A H17D 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C19 C20 1.487(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C20 C21 1.506(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C23 C24 1.496(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C24 C25 1.489(13) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C26 C27 1.483(14) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C27 C28 1.494(13) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C30 C31 1.494(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C31 C32 1.526(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C33 C34 1.468(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 C35 1.453(13) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C37 C38 1.452(13) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C38 C39 1.505(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C40 C41 1.469(14) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C41 C42 1.443(14) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
S3 O13 1.426(7) . ?
S3 O11 1.430(7) . ?
S3 O12 1.442(7) . ?
S3 C45 1.807(11) . ?
S4 O16 1.344(17) . ?
S4 O14 1.41(3) . ?
S4 O15 1.537(18) . ?
S4 C46 1.708(19) . ?
S4A O16A 1.375(17) . ?
S4A O14 1.46(3) . ?
S4A O15A 1.489(19) . ?
S4A C46 1.774(19) . ?
C45 F9 1.314(11) . ?
C45 F8 1.326(13) . ?
C45 F7 1.324(12) . ?
C46 F12 1.170(16) . ?
C46 F10 1.296(16) . ?
C46 F11 1.41(2) . ?
C47 Cl2 1.745(11) . ?
C47 Cl1 1.771(11) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C48 Cl3 1.735(15) . ?
C48 Cl4 1.760(17) . ?
C48 Cl4A 1.759(18) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C50 Cl8 1.707(15) . ?
C50 Cl7A 1.73(2) . ?
C50 Cl7 1.754(16) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C49 Cl6 1.764(18) . ?
C49 Cl5 1.760(18) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49A Cl5A 1.682(15) . ?
C49A Cl6A 1.72(2) . ?
C49A H49C 0.9800 . ?
C49A H49D 0.9800 . ?

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
O1 Re1 N1 91.7(2) . . ?
O1 Re1 N4 164.9(3) . . ?
N1 Re1 N4 86.3(3) . . ?
O1 Re1 N7 93.1(2) . . ?
N1 Re1 N7 173.9(3) . . ?
N4 Re1 N7 88.1(3) . . ?
O1 Re1 Re2 104.06(16) . . ?
N1 Re1 Re2 92.59(19) . . ?
N4 Re1 Re2 91.0(2) . . ?
N7 Re1 Re2 89.92(19) . . ?
O1 Re1 O5 81.2(2) . . ?
N1 Re1 O5 88.8(2) . . ?
N4 Re1 O5 83.8(2) . . ?
N7 Re1 O5 88.2(2) . . ?
Re2 Re1 O5 174.55(13) . . ?
O2 Re2 N8 93.6(2) . . ?
O2 Re2 N5 166.4(3) . . ?
N8 Re2 N5 86.3(3) . . ?
O2 Re2 N2 91.8(2) . . ?
N8 Re2 N2 173.9(3) . . ?
N5 Re2 N2 87.8(3) . . ?
O2 Re2 Re1 103.16(16) . . ?
N8 Re2 Re1 92.12(19) . . ?
N5 Re2 Re1 90.4(2) . . ?
N2 Re2 Re1 89.4(2) . . ?
O2 Re2 O4 78.9(2) . . ?
N8 Re2 O4 88.8(3) . . ?
N5 Re2 O4 87.5(3) . . ?
N2 Re2 O4 89.4(3) . . ?
Re1 Re2 O4 177.70(15) . . ?
O1 Re3 N16 90.9(2) . . ?
O1 Re3 N13 165.7(2) . . ?
N16 Re3 N13 85.6(3) . . ?
O1 Re3 N10 93.8(2) . . ?
N16 Re3 N10 174.6(3) . . ?
N13 Re3 N10 89.2(2) . . ?
O1 Re3 Re4 103.81(16) . . ?
N16 Re3 Re4 91.79(18) . . ?
N13 Re3 Re4 90.20(19) . . ?
N10 Re3 Re4 89.47(18) . . ?
O1 Re3 O3 80.3(2) . . ?
N16 Re3 O3 89.9(2) . . ?
N13 Re3 O3 85.8(2) . . ?
N10 Re3 O3 88.4(2) . . ?
Re4 Re3 O3 175.51(14) . . ?
O2 Re4 N11 92.9(2) . . ?
O2 Re4 N14 166.0(2) . . ?
N11 Re4 N14 86.0(3) . . ?
O2 Re4 N17 92.7(2) . . ?
N11 Re4 N17 173.7(3) . . ?
N14 Re4 N17 87.9(3) . . ?
O2 Re4 Re3 103.56(16) . . ?
N11 Re4 Re3 92.04(19) . . ?
N14 Re4 Re3 90.4(2) . . ?
N17 Re4 Re3 89.54(18) . . ?
O2 Re4 O8 83.0(2) . . ?
N11 Re4 O8 89.0(2) . . ?
N14 Re4 O8 83.0(2) . . ?
N17 Re4 O8 88.7(2) . . ?
Re3 Re4 O8 173.25(13) . . ?
O7 S1 O6 116.8(5) . . ?
O7 S1 O5 114.1(4) . . ?
O6 S1 O5 113.0(4) . . ?
O7 S1 C43 104.7(5) . . ?
O6 S1 C43 102.9(5) . . ?
O5 S1 C43 103.2(5) . . ?
O9 S2 O9A 82.9(11) . . ?
O9A S2 O10A 115.2(10) . . ?
O9 S2 O8 124.0(9) . . ?
O9A S2 O8 118.2(9) . . ?
O10A S2 O8 108.2(9) . . ?
O9 S2 O10 104.9(11) . . ?
O10A S2 O10 137.2(12) . . ?
O8 S2 O10 104.1(10) . . ?
O9 S2 C44 116.4(9) . . ?
O9A S2 C44 106.7(10) . . ?
O10A S2 C44 100.4(8) . . ?
O8 S2 C44 106.3(7) . . ?
O10 S2 C44 96.7(7) . . ?
Re1 O1 Re3 150.8(3) . . ?
Re4 O2 Re2 151.9(3) . . ?
Re3 O3 H3 109.5 . . ?
Re2 O4 H4 109.5 . . ?
S1 O5 Re1 144.7(3) . . ?
S2 O8 Re4 139.8(4) . . ?
C1 N1 C2 121.0(7) . . ?
C1 N1 Re1 116.8(5) . . ?
C2 N1 Re1 121.8(5) . . ?
C1 N2 C7 118.4(7) . . ?
C1 N2 Re2 119.8(5) . . ?
C7 N2 Re2 121.8(6) . . ?
C1 N3 C5 123.4(8) . . ?
C1 N3 C4 121.3(7) . . ?
C5 N3 C4 114.8(8) . . ?
C8 N4 C9 116.1(7) . . ?
C8 N4 Re1 118.8(5) . . ?
C9 N4 Re1 124.4(6) . . ?
C8 N5 C14 114.5(7) . . ?
C8 N5 Re2 119.6(6) . . ?
C14 N5 Re2 125.8(6) . . ?
C8 N6 C11 124.3(9) . . ?
C8 N6 C12 121.1(9) . . ?
C11 N6 C12 114.6(8) . . ?
C15 N7 C16 117.7(7) . . ?
C15 N7 Re1 120.0(5) . . ?
C16 N7 Re1 121.6(5) . . ?
C15 N8 C21 120.1(7) . . ?
C15 N8 Re2 118.2(5) . . ?
C21 N8 Re2 121.2(5) . . ?
C15 N9 C18 123.1(7) . . ?
C15 N9 C19 119.6(7) . . ?
C18 N9 C19 116.2(7) . . ?
C22 N10 C23 118.3(7) . . ?
C22 N10 Re3 119.6(5) . . ?
C23 N10 Re3 121.8(5) . . ?
C22 N11 C28 120.7(7) . . ?
C22 N11 Re4 117.1(5) . . ?
C28 N11 Re4 121.5(6) . . ?
C22 N12 C26 120.0(8) . . ?
C22 N12 C25 123.0(7) . . ?
C26 N12 C25 116.5(7) . . ?
C29 N13 C30 114.7(7) . . ?
C29 N13 Re3 119.4(5) . . ?
C30 N13 Re3 125.6(5) . . ?
C29 N14 C35 115.3(7) . . ?
C29 N14 Re4 119.3(5) . . ?
C35 N14 Re4 124.9(6) . . ?
C29 N15 C32 123.3(7) . . ?
C29 N15 C33 122.6(8) . . ?
C32 N15 C33 114.0(7) . . ?
C36 N16 C37 119.7(6) . . ?
C36 N16 Re3 117.7(5) . . ?
C37 N16 Re3 122.0(5) . . ?
C36 N17 C42 117.5(7) . . ?
C36 N17 Re4 119.8(5) . . ?
C42 N17 Re4 121.7(5) . . ?
C36 N18 C39 120.4(7) . . ?
C36 N18 C40 123.7(7) . . ?
C39 N18 C40 115.6(7) . . ?
N2 C1 N1 118.4(7) . . ?
N2 C1 N3 121.7(7) . . ?
N1 C1 N3 119.9(8) . . ?
N1 C2 C3 115.2(8) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C2 C3 C4 112.2(10) . . ?
C2 C3 H3A 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C2 C3 H3B 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 C4 N3 110.5(8) . . ?
C3 C4 H4A 109.5 . . ?
N3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
N3 C4 H4B 109.5 . . ?
H4A C4 H4B 108.1 . . ?
N3 C5 C6 110.6(8) . . ?
N3 C5 H5A 109.5 . . ?
C6 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
C6 C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 C6 C5 112.6(10) . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C6 112.6(9) . . ?
N2 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
N2 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N5 C8 N6 123.1(9) . . ?
N5 C8 N4 116.9(8) . . ?
N6 C8 N4 119.9(8) . . ?
N4 C9 C10 109.2(9) . . ?
N4 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N4 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.3 . . ?
C11 C10 C9 108.9(9) . . ?
C11 C10 H10A 109.9 . . ?
C9 C10 H10A 109.9 . . ?
C11 C10 H10B 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N6 C11 C10 112.3(8) . . ?
N6 C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N6 C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N6 C12 C13 113.9(9) . . ?
N6 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N6 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C12 C13 C14 108.1(10) . . ?
C12 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N5 C14 C13 108.5(8) . . ?
N5 C14 H14A 110.0 . . ?
C13 C14 H14A 110.0 . . ?
N5 C14 H14B 110.0 . . ?
C13 C14 H14B 110.0 . . ?
H14A C14 H14B 108.4 . . ?
N8 C15 N9 122.2(8) . . ?
N8 C15 N7 116.8(7) . . ?
N9 C15 N7 121.0(8) . . ?
N7 C16 C17 115.8(9) . . ?
N7 C16 C17A 118.8(12) . . ?
N7 C16 H16A 108.3 . . ?
C17 C16 H16A 108.3 . . ?
C17A C16 H16A 132.2 . . ?
N7 C16 H16B 108.3 . . ?
C17 C16 H16B 108.3 . . ?
C17A C16 H16B 65.7 . . ?
H16A C16 H16B 107.4 . . ?
C16 C17 C18 109.5(10) . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C16 C17A C18 110.1(13) . . ?
C16 C17A H17C 109.6 . . ?
C18 C17A H17C 109.6 . . ?
C16 C17A H17D 109.6 . . ?
C18 C17A H17D 109.6 . . ?
H17C C17A H17D 108.2 . . ?
N9 C18 C17A 113.6(10) . . ?
N9 C18 C17 110.6(8) . . ?
N9 C18 H18A 109.5 . . ?
C17A C18 H18A 67.6 . . ?
C17 C18 H18A 109.5 . . ?
N9 C18 H18B 109.5 . . ?
C17A C18 H18B 135.4 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
N9 C19 C20 109.3(8) . . ?
N9 C19 H19A 109.8 . . ?
C20 C19 H19A 109.8 . . ?
N9 C19 H19B 109.8 . . ?
C20 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
C19 C20 C21 109.2(8) . . ?
C19 C20 H20A 109.8 . . ?
C21 C20 H20A 109.8 . . ?
C19 C20 H20B 109.8 . . ?
C21 C20 H20B 109.8 . . ?
H20A C20 H20B 108.3 . . ?
N8 C21 C20 112.5(8) . . ?
N8 C21 H21A 109.1 . . ?
C20 C21 H21A 109.1 . . ?
N8 C21 H21B 109.1 . . ?
C20 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N11 C22 N10 118.0(7) . . ?
N11 C22 N12 121.7(8) . . ?
N10 C22 N12 120.3(8) . . ?
N10 C23 C24 111.7(7) . . ?
N10 C23 H23A 109.3 . . ?
C24 C23 H23A 109.3 . . ?
N10 C23 H23B 109.3 . . ?
C24 C23 H23B 109.3 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 108.6(8) . . ?
C25 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.3 . . ?
N12 C25 C24 110.0(7) . . ?
N12 C25 H25A 109.7 . . ?
C24 C25 H25A 109.7 . . ?
N12 C25 H25B 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N12 C26 C27 110.9(8) . . ?
N12 C26 H26A 109.5 . . ?
C27 C26 H26A 109.5 . . ?
N12 C26 H26B 109.5 . . ?
C27 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C26 C27 C28 108.8(8) . . ?
C26 C27 H27A 109.9 . . ?
C28 C27 H27A 109.9 . . ?
C26 C27 H27B 109.9 . . ?
C28 C27 H27B 109.9 . . ?
H27A C27 H27B 108.3 . . ?
N11 C28 C27 111.9(8) . . ?
N11 C28 H28A 109.2 . . ?
C27 C28 H28A 109.2 . . ?
N11 C28 H28B 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N14 C29 N15 122.2(8) . . ?
N14 C29 N13 116.1(7) . . ?
N15 C29 N13 121.7(8) . . ?
N13 C30 C31 110.5(7) . . ?
N13 C30 H30A 109.5 . . ?
C31 C30 H30A 109.5 . . ?
N13 C30 H30B 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C32 108.1(8) . . ?
C30 C31 H31A 110.1 . . ?
C32 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
C32 C31 H31B 110.1 . . ?
H31A C31 H31B 108.4 . . ?
N15 C32 C31 112.6(7) . . ?
N15 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
N15 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N15 C33 C34 112.3(8) . . ?
N15 C33 H33A 109.1 . . ?
C34 C33 H33A 109.1 . . ?
N15 C33 H33B 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.9 . . ?
C35 C34 C33 113.7(10) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 N14 110.0(8) . . ?
C34 C35 H35A 109.7 . . ?
N14 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
N14 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
N18 C36 N17 121.5(7) . . ?
N18 C36 N16 121.4(7) . . ?
N17 C36 N16 117.1(7) . . ?
C38 C37 N16 115.4(8) . . ?
C38 C37 H37A 108.4 . . ?
N16 C37 H37A 108.4 . . ?
C38 C37 H37B 108.4 . . ?
N16 C37 H37B 108.4 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 C39 110.8(9) . . ?
C37 C38 H38A 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C39 C38 H38B 109.5 . . ?
H38A C38 H38B 108.1 . . ?
N18 C39 C38 107.7(8) . . ?
N18 C39 H39A 110.2 . . ?
C38 C39 H39A 110.2 . . ?
N18 C39 H39B 110.2 . . ?
C38 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
C41 C40 N18 111.5(7) . . ?
C41 C40 H40A 109.3 . . ?
N18 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
N18 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
C42 C41 C40 114.3(10) . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C40 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 N17 114.2(9) . . ?
C41 C42 H42A 108.7 . . ?
N17 C42 H42A 108.7 . . ?
C41 C42 H42B 108.7 . . ?
N17 C42 H42B 108.7 . . ?
H42A C42 H42B 107.6 . . ?
F2 C43 F1 108.3(9) . . ?
F2 C43 F3 107.5(10) . . ?
F1 C43 F3 106.9(10) . . ?
F2 C43 S1 111.7(8) . . ?
F1 C43 S1 110.8(8) . . ?
F3 C43 S1 111.4(7) . . ?
F6 C44 F4 106.7(14) . . ?
F6 C44 F5 110.1(14) . . ?
F4 C44 F5 100.5(14) . . ?
F6 C44 S2 115.6(11) . . ?
F4 C44 S2 111.8(12) . . ?
F5 C44 S2 111.1(11) . . ?
O13 S3 O11 116.1(5) . . ?
O13 S3 O12 115.1(4) . . ?
O11 S3 O12 113.7(5) . . ?
O13 S3 C45 103.6(4) . . ?
O11 S3 C45 103.2(5) . . ?
O12 S3 C45 102.8(5) . . ?
O16 S4 O14 115.6(15) . . ?
O16 S4 O15 112.2(18) . . ?
O14 S4 O15 107.1(15) . . ?
O16 S4 C46 120.1(17) . . ?
O14 S4 C46 106.6(12) . . ?
O15 S4 C46 92.2(13) . . ?
O16A S4A O14 120.2(18) . . ?
O16A S4A O15A 118(2) . . ?
O14 S4A O15A 110.8(15) . . ?
O16A S4A C46 97.3(14) . . ?
O14 S4A C46 101.4(12) . . ?
O15A S4A C46 105.4(16) . . ?
F9 C45 F8 107.4(9) . . ?
F9 C45 F7 108.4(9) . . ?
F8 C45 F7 106.6(9) . . ?
F9 C45 S3 111.9(7) . . ?
F8 C45 S3 111.0(8) . . ?
F7 C45 S3 111.4(8) . . ?
F12 C46 F10 108.6(17) . . ?
F12 C46 F11 109.4(19) . . ?
F10 C46 F11 105.0(12) . . ?
F12 C46 S4 114.9(13) . . ?
F10 C46 S4 115.0(15) . . ?
F11 C46 S4 103.2(15) . . ?
F12 C46 S4A 123.7(14) . . ?
F10 C46 S4A 113.3(15) . . ?
F11 C46 S4A 94.4(14) . . ?
Cl2 C47 Cl1 110.0(6) . . ?
Cl2 C47 H47A 109.7 . . ?
Cl1 C47 H47A 109.7 . . ?
Cl2 C47 H47B 109.7 . . ?
Cl1 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
Cl3 C48 Cl4 116.2(10) . . ?
Cl3 C48 Cl4A 97.0(15) . . ?
Cl3 C48 H48A 108.2 . . ?
Cl4 C48 H48A 108.2 . . ?
Cl4A C48 H48A 115.2 . . ?
Cl3 C48 H48B 108.2 . . ?
Cl4 C48 H48B 108.2 . . ?
Cl4A C48 H48B 119.8 . . ?
H48A C48 H48B 107.4 . . ?
Cl8 C50 Cl7A 112.3(11) . . ?
Cl8 C50 Cl7 111.3(8) . . ?
Cl8 C50 H50A 109.4 . . ?
Cl7A C50 H50A 91.8 . . ?
Cl7 C50 H50A 109.4 . . ?
Cl8 C50 H50B 109.4 . . ?
Cl7A C50 H50B 123.9 . . ?
Cl7 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
Cl6 C49 Cl5 89.3(15) . . ?
Cl6 C49 H49A 113.8 . . ?
Cl5 C49 H49A 113.8 . . ?
Cl6 C49 H49B 113.8 . . ?
Cl5 C49 H49B 113.8 . . ?
H49A C49 H49B 111.0 . . ?
Cl5A C49A Cl6A 111(3) . . ?
Cl5A C49A H49C 109.5 . . ?
Cl6A C49A H49C 109.5 . . ?
Cl5A C49A H49D 109.5 . . ?
Cl6A C49A H49D 109.5 . . ?
H49C C49A H49D 108.1 . . ?

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
O1 Re1 Re2 O2 12.5(2) . . . . ?
N1 Re1 Re2 O2 -80.0(2) . . . . ?
N4 Re1 Re2 O2 -166.3(2) . . . . ?
N7 Re1 Re2 O2 105.6(2) . . . . ?
O1 Re1 Re2 N8 -81.8(2) . . . . ?
N1 Re1 Re2 N8 -174.2(3) . . . . ?
N4 Re1 Re2 N8 99.5(3) . . . . ?
N7 Re1 Re2 N8 11.4(3) . . . . ?
O1 Re1 Re2 N5 -168.1(2) . . . . ?
N1 Re1 Re2 N5 99.5(3) . . . . ?
N4 Re1 Re2 N5 13.2(3) . . . . ?
N7 Re1 Re2 N5 -74.9(3) . . . . ?
O1 Re1 Re2 N2 104.1(2) . . . . ?
N1 Re1 Re2 N2 11.7(3) . . . . ?
N4 Re1 Re2 N2 -74.6(3) . . . . ?
N7 Re1 Re2 N2 -162.7(3) . . . . ?
O1 Re3 Re4 O2 12.4(2) . . . . ?
N16 Re3 Re4 O2 -79.0(2) . . . . ?
N13 Re3 Re4 O2 -164.6(2) . . . . ?
N10 Re3 Re4 O2 106.2(2) . . . . ?
O1 Re3 Re4 N11 -81.0(2) . . . . ?
N16 Re3 Re4 N11 -172.4(3) . . . . ?
N13 Re3 Re4 N11 101.9(3) . . . . ?
N10 Re3 Re4 N11 12.8(2) . . . . ?
O1 Re3 Re4 N14 -167.1(2) . . . . ?
N16 Re3 Re4 N14 101.5(3) . . . . ?
N13 Re3 Re4 N14 15.9(3) . . . . ?
N10 Re3 Re4 N14 -73.3(3) . . . . ?
O1 Re3 Re4 N17 105.0(2) . . . . ?
N16 Re3 Re4 N17 13.6(3) . . . . ?
N13 Re3 Re4 N17 -72.0(3) . . . . ?
N10 Re3 Re4 N17 -161.2(3) . . . . ?
N1 Re1 O1 Re3 86.5(6) . . . . ?
N4 Re1 O1 Re3 168.4(7) . . . . ?
N7 Re1 O1 Re3 -97.3(6) . . . . ?
Re2 Re1 O1 Re3 -6.6(6) . . . . ?
O5 Re1 O1 Re3 175.0(6) . . . . ?
N16 Re3 O1 Re1 83.6(6) . . . . ?
N13 Re3 O1 Re1 159.4(7) . . . . ?
N10 Re3 O1 Re1 -98.8(6) . . . . ?
Re4 Re3 O1 Re1 -8.4(6) . . . . ?
O3 Re3 O1 Re1 173.4(6) . . . . ?
N11 Re4 O2 Re2 86.4(6) . . . . ?
N14 Re4 O2 Re2 171.5(8) . . . . ?
N17 Re4 O2 Re2 -96.6(6) . . . . ?
Re3 Re4 O2 Re2 -6.4(6) . . . . ?
O8 Re4 O2 Re2 175.0(6) . . . . ?
N8 Re2 O2 Re4 84.4(6) . . . . ?
N5 Re2 O2 Re4 173.7(8) . . . . ?
N2 Re2 O2 Re4 -98.4(6) . . . . ?
Re1 Re2 O2 Re4 -8.6(6) . . . . ?
O4 Re2 O2 Re4 172.5(6) . . . . ?
O7 S1 O5 Re1 -95.9(7) . . . . ?
O6 S1 O5 Re1 40.7(7) . . . . ?
C43 S1 O5 Re1 151.1(6) . . . . ?
O1 Re1 O5 S1 -2.5(6) . . . . ?
N1 Re1 O5 S1 89.5(6) . . . . ?
N4 Re1 O5 S1 175.8(6) . . . . ?
N7 Re1 O5 S1 -95.9(6) . . . . ?
O9 S2 O8 Re4 -60.7(14) . . . . ?
O9A S2 O8 Re4 40.3(12) . . . . ?
O10A S2 O8 Re4 -92.9(12) . . . . ?
O10 S2 O8 Re4 58.6(10) . . . . ?
C44 S2 O8 Re4 160.1(7) . . . . ?
O2 Re4 O8 S2 2.6(5) . . . . ?
N11 Re4 O8 S2 95.7(6) . . . . ?
N14 Re4 O8 S2 -178.2(6) . . . . ?
N17 Re4 O8 S2 -90.2(6) . . . . ?
O1 Re1 N1 C1 -122.2(6) . . . . ?
N4 Re1 N1 C1 72.8(6) . . . . ?
Re2 Re1 N1 C1 -18.0(6) . . . . ?
O5 Re1 N1 C1 156.7(6) . . . . ?
O1 Re1 N1 C2 64.4(7) . . . . ?
N4 Re1 N1 C2 -100.7(7) . . . . ?
Re2 Re1 N1 C2 168.5(7) . . . . ?
O5 Re1 N1 C2 -16.8(7) . . . . ?
O2 Re2 N2 C1 94.0(6) . . . . ?
N5 Re2 N2 C1 -99.6(6) . . . . ?
Re1 Re2 N2 C1 -9.1(6) . . . . ?
O4 Re2 N2 C1 172.9(6) . . . . ?
O2 Re2 N2 C7 -89.3(7) . . . . ?
N5 Re2 N2 C7 77.1(7) . . . . ?
Re1 Re2 N2 C7 167.6(7) . . . . ?
O4 Re2 N2 C7 -10.4(7) . . . . ?
O1 Re1 N4 C8 171.8(7) . . . . ?
N1 Re1 N4 C8 -105.6(6) . . . . ?
N7 Re1 N4 C8 76.9(6) . . . . ?
Re2 Re1 N4 C8 -13.0(6) . . . . ?
O5 Re1 N4 C8 165.3(6) . . . . ?
O1 Re1 N4 C9 -18.4(14) . . . . ?
N1 Re1 N4 C9 64.3(7) . . . . ?
N7 Re1 N4 C9 -113.3(7) . . . . ?
Re2 Re1 N4 C9 156.8(7) . . . . ?
O5 Re1 N4 C9 -24.9(7) . . . . ?
O2 Re2 N5 C8 159.6(8) . . . . ?
N8 Re2 N5 C8 -110.2(6) . . . . ?
N2 Re2 N5 C8 71.3(6) . . . . ?
Re1 Re2 N5 C8 -18.1(6) . . . . ?
O4 Re2 N5 C8 160.8(6) . . . . ?
O2 Re2 N5 C14 -23.5(14) . . . . ?
N8 Re2 N5 C14 66.6(7) . . . . ?
N2 Re2 N5 C14 -111.9(7) . . . . ?
Re1 Re2 N5 C14 158.7(7) . . . . ?
O4 Re2 N5 C14 -22.4(7) . . . . ?
O1 Re1 N7 C15 95.6(6) . . . . ?
N4 Re1 N7 C15 -99.5(6) . . . . ?
Re2 Re1 N7 C15 -8.5(6) . . . . ?
O5 Re1 N7 C15 176.6(6) . . . . ?
O1 Re1 N7 C16 -94.2(7) . . . . ?
N4 Re1 N7 C16 70.7(8) . . . . ?
Re2 Re1 N7 C16 161.7(7) . . . . ?
O5 Re1 N7 C16 -13.2(7) . . . . ?
O2 Re2 N8 C15 -121.5(6) . . . . ?
N5 Re2 N8 C15 72.2(6) . . . . ?
Re1 Re2 N8 C15 -18.1(6) . . . . ?
O4 Re2 N8 C15 159.8(6) . . . . ?
O2 Re2 N8 C21 66.7(7) . . . . ?
N5 Re2 N8 C21 -99.7(7) . . . . ?
Re1 Re2 N8 C21 170.0(6) . . . . ?
O4 Re2 N8 C21 -12.0(7) . . . . ?
O1 Re3 N10 C22 94.0(6) . . . . ?
N13 Re3 N10 C22 -100.0(6) . . . . ?
Re4 Re3 N10 C22 -9.8(6) . . . . ?
O3 Re3 N10 C22 174.2(6) . . . . ?
O1 Re3 N10 C23 -92.0(7) . . . . ?
N13 Re3 N10 C23 74.0(7) . . . . ?
Re4 Re3 N10 C23 164.2(6) . . . . ?
O3 Re3 N10 C23 -11.8(6) . . . . ?
O2 Re4 N11 C22 -123.9(6) . . . . ?
N14 Re4 N11 C22 70.1(6) . . . . ?
Re3 Re4 N11 C22 -20.2(6) . . . . ?
O8 Re4 N11 C22 153.2(6) . . . . ?
O2 Re4 N11 C28 65.3(7) . . . . ?
N14 Re4 N11 C28 -100.7(7) . . . . ?
Re3 Re4 N11 C28 169.0(6) . . . . ?
O8 Re4 N11 C28 -17.6(6) . . . . ?
O1 Re3 N13 C29 172.5(8) . . . . ?
N16 Re3 N13 C29 -111.1(6) . . . . ?
N10 Re3 N13 C29 70.1(6) . . . . ?
Re4 Re3 N13 C29 -19.3(6) . . . . ?
O3 Re3 N13 C29 158.6(6) . . . . ?
O1 Re3 N13 C30 -14.0(13) . . . . ?
N16 Re3 N13 C30 62.4(6) . . . . ?
N10 Re3 N13 C30 -116.3(7) . . . . ?
Re4 Re3 N13 C30 154.2(6) . . . . ?
O3 Re3 N13 C30 -27.8(6) . . . . ?
O2 Re4 N14 C29 163.7(8) . . . . ?
N11 Re4 N14 C29 -110.3(6) . . . . ?
N17 Re4 N14 C29 71.2(6) . . . . ?
Re3 Re4 N14 C29 -18.3(6) . . . . ?
O8 Re4 N14 C29 160.2(6) . . . . ?
O2 Re4 N14 C35 -25.0(14) . . . . ?
N11 Re4 N14 C35 61.0(7) . . . . ?
N17 Re4 N14 C35 -117.4(7) . . . . ?
Re3 Re4 N14 C35 153.0(7) . . . . ?
O8 Re4 N14 C35 -28.5(7) . . . . ?
O1 Re3 N16 C36 -124.9(6) . . . . ?
N13 Re3 N16 C36 69.0(6) . . . . ?
Re4 Re3 N16 C36 -21.1(6) . . . . ?
O3 Re3 N16 C36 154.8(6) . . . . ?
O1 Re3 N16 C37 63.9(7) . . . . ?
N13 Re3 N16 C37 -102.2(7) . . . . ?
Re4 Re3 N16 C37 167.7(6) . . . . ?
O3 Re3 N16 C37 -16.4(7) . . . . ?
O2 Re4 N17 C36 92.7(6) . . . . ?
N14 Re4 N17 C36 -101.3(6) . . . . ?
Re3 Re4 N17 C36 -10.8(6) . . . . ?
O8 Re4 N17 C36 175.7(6) . . . . ?
O2 Re4 N17 C42 -99.2(8) . . . . ?
N14 Re4 N17 C42 66.8(8) . . . . ?
Re3 Re4 N17 C42 157.2(7) . . . . ?
O8 Re4 N17 C42 -16.2(8) . . . . ?
C7 N2 C1 N1 -179.2(8) . . . . ?
Re2 N2 C1 N1 -2.4(10) . . . . ?
C7 N2 C1 N3 1.2(13) . . . . ?
Re2 N2 C1 N3 178.0(6) . . . . ?
C2 N1 C1 N2 -171.6(8) . . . . ?
Re1 N1 C1 N2 14.9(10) . . . . ?
C2 N1 C1 N3 8.0(12) . . . . ?
Re1 N1 C1 N3 -165.5(6) . . . . ?
C5 N3 C1 N2 -7.9(14) . . . . ?
C4 N3 C1 N2 -179.4(9) . . . . ?
C5 N3 C1 N1 172.5(9) . . . . ?
C4 N3 C1 N1 1.0(13) . . . . ?
C1 N1 C2 C3 14.2(14) . . . . ?
Re1 N1 C2 C3 -172.6(8) . . . . ?
N1 C2 C3 C4 -43.7(15) . . . . ?
C2 C3 C4 N3 50.3(14) . . . . ?
C1 N3 C4 C3 -30.4(14) . . . . ?
C5 N3 C4 C3 157.5(10) . . . . ?
C1 N3 C5 C6 -15.8(15) . . . . ?
C4 N3 C5 C6 156.2(11) . . . . ?
N3 C5 C6 C7 44.9(15) . . . . ?
C1 N2 C7 C6 28.9(14) . . . . ?
Re2 N2 C7 C6 -147.8(8) . . . . ?
C5 C6 C7 N2 -52.2(14) . . . . ?
C14 N5 C8 N6 15.7(12) . . . . ?
Re2 N5 C8 N6 -167.1(6) . . . . ?
C14 N5 C8 N4 -165.1(7) . . . . ?
Re2 N5 C8 N4 12.1(10) . . . . ?
C11 N6 C8 N5 -168.1(9) . . . . ?
C12 N6 C8 N5 10.2(14) . . . . ?
C11 N6 C8 N4 12.8(14) . . . . ?
C12 N6 C8 N4 -168.9(9) . . . . ?
C9 N4 C8 N5 -168.2(8) . . . . ?
Re1 N4 C8 N5 2.5(10) . . . . ?
C9 N4 C8 N6 11.0(12) . . . . ?
Re1 N4 C8 N6 -178.3(6) . . . . ?
C8 N4 C9 C10 -48.2(11) . . . . ?
Re1 N4 C9 C10 141.7(7) . . . . ?
N4 C9 C10 C11 61.7(11) . . . . ?
C8 N6 C11 C10 3.3(15) . . . . ?
C12 N6 C11 C10 -175.1(9) . . . . ?
C9 C10 C11 N6 -39.8(13) . . . . ?
C8 N6 C12 C13 3.1(15) . . . . ?
C11 N6 C12 C13 -178.5(10) . . . . ?
N6 C12 C13 C14 -38.4(14) . . . . ?
C8 N5 C14 C13 -52.2(11) . . . . ?
Re2 N5 C14 C13 130.9(7) . . . . ?
C12 C13 C14 N5 62.4(11) . . . . ?
C21 N8 C15 N9 5.9(12) . . . . ?
Re2 N8 C15 N9 -166.0(6) . . . . ?
C21 N8 C15 N7 -172.8(7) . . . . ?
Re2 N8 C15 N7 15.3(10) . . . . ?
C18 N9 C15 N8 173.2(8) . . . . ?
C19 N9 C15 N8 5.7(12) . . . . ?
C18 N9 C15 N7 -8.2(13) . . . . ?
C19 N9 C15 N7 -175.7(8) . . . . ?
C16 N7 C15 N8 -173.5(8) . . . . ?
Re1 N7 C15 N8 -3.0(10) . . . . ?
C16 N7 C15 N9 7.8(12) . . . . ?
Re1 N7 C15 N9 178.3(6) . . . . ?
C15 N7 C16 C17 -30.7(14) . . . . ?
Re1 N7 C16 C17 158.9(8) . . . . ?
C15 N7 C16 C17A 19.4(16) . . . . ?
Re1 N7 C16 C17A -151.0(12) . . . . ?
N7 C16 C17 C18 51.3(15) . . . . ?
C17A C16 C17 C18 -54.4(13) . . . . ?
N7 C16 C17A C18 -43(2) . . . . ?
C17 C16 C17A C18 55.3(13) . . . . ?
C15 N9 C18 C17A -17.9(16) . . . . ?
C19 N9 C18 C17A 150.0(13) . . . . ?
C15 N9 C18 C17 29.5(13) . . . . ?
C19 N9 C18 C17 -162.6(9) . . . . ?
C16 C17A C18 N9 41(2) . . . . ?
C16 C17A C18 C17 -54.9(13) . . . . ?
C16 C17 C18 N9 -48.5(14) . . . . ?
C16 C17 C18 C17A 54.6(12) . . . . ?
C15 N9 C19 C20 -38.7(11) . . . . ?
C18 N9 C19 C20 153.0(8) . . . . ?
N9 C19 C20 C21 58.7(11) . . . . ?
C15 N8 C21 C20 16.8(12) . . . . ?
Re2 N8 C21 C20 -171.5(7) . . . . ?
C19 C20 C21 N8 -48.7(12) . . . . ?
C28 N11 C22 N10 -172.2(7) . . . . ?
Re4 N11 C22 N10 16.9(9) . . . . ?
C28 N11 C22 N12 5.3(12) . . . . ?
Re4 N11 C22 N12 -165.6(6) . . . . ?
C23 N10 C22 N11 -177.4(7) . . . . ?
Re3 N10 C22 N11 -3.2(10) . . . . ?
C23 N10 C22 N12 5.1(11) . . . . ?
Re3 N10 C22 N12 179.3(6) . . . . ?
C26 N12 C22 N11 -1.3(12) . . . . ?
C25 N12 C22 N11 169.6(8) . . . . ?
C26 N12 C22 N10 176.1(8) . . . . ?
C25 N12 C22 N10 -13.0(12) . . . . ?
C22 N10 C23 C24 31.4(11) . . . . ?
Re3 N10 C23 C24 -142.7(7) . . . . ?
N10 C23 C24 C25 -59.3(11) . . . . ?
C22 N12 C25 C24 -16.7(12) . . . . ?
C26 N12 C25 C24 154.6(8) . . . . ?
C23 C24 C25 N12 50.7(11) . . . . ?
C22 N12 C26 C27 -30.2(12) . . . . ?
C25 N12 C26 C27 158.3(9) . . . . ?
N12 C26 C27 C28 55.6(11) . . . . ?
C22 N11 C28 C27 22.7(12) . . . . ?
Re4 N11 C28 C27 -166.8(6) . . . . ?
C26 C27 C28 N11 -52.2(11) . . . . ?
C35 N14 C29 N15 18.2(11) . . . . ?
Re4 N14 C29 N15 -169.7(6) . . . . ?
C35 N14 C29 N13 -164.4(7) . . . . ?
Re4 N14 C29 N13 7.8(9) . . . . ?
C32 N15 C29 N14 -172.2(8) . . . . ?
C33 N15 C29 N14 3.4(12) . . . . ?
C32 N15 C29 N13 10.5(12) . . . . ?
C33 N15 C29 N13 -173.9(8) . . . . ?
C30 N13 C29 N14 -164.5(7) . . . . ?
Re3 N13 C29 N14 9.7(9) . . . . ?
C30 N13 C29 N15 12.9(11) . . . . ?
Re3 N13 C29 N15 -172.8(6) . . . . ?
C29 N13 C30 C31 -49.7(10) . . . . ?
Re3 N13 C30 C31 136.5(7) . . . . ?
N13 C30 C31 C32 61.5(10) . . . . ?
C29 N15 C32 C31 4.1(13) . . . . ?
C33 N15 C32 C31 -171.9(8) . . . . ?
C30 C31 C32 N15 -38.7(11) . . . . ?
C29 N15 C33 C34 5.4(13) . . . . ?
C32 N15 C33 C34 -178.6(9) . . . . ?
N15 C33 C34 C35 -35.7(13) . . . . ?
C33 C34 C35 N14 56.4(13) . . . . ?
C29 N14 C35 C34 -47.3(12) . . . . ?
Re4 N14 C35 C34 141.1(8) . . . . ?
C39 N18 C36 N17 -172.0(8) . . . . ?
C40 N18 C36 N17 1.7(13) . . . . ?
C39 N18 C36 N16 7.5(13) . . . . ?
C40 N18 C36 N16 -178.7(9) . . . . ?
C42 N17 C36 N18 8.7(12) . . . . ?
Re4 N17 C36 N18 177.3(6) . . . . ?
C42 N17 C36 N16 -170.9(8) . . . . ?
Re4 N17 C36 N16 -2.3(10) . . . . ?
C37 N16 C36 N18 8.9(12) . . . . ?
Re3 N16 C36 N18 -162.5(6) . . . . ?
C37 N16 C36 N17 -171.5(7) . . . . ?
Re3 N16 C36 N17 17.1(10) . . . . ?
C36 N16 C37 C38 10.7(13) . . . . ?
Re3 N16 C37 C38 -178.2(7) . . . . ?
N16 C37 C38 C39 -43.7(13) . . . . ?
C36 N18 C39 C38 -39.8(13) . . . . ?
C40 N18 C39 C38 146.0(9) . . . . ?
C37 C38 C39 N18 56.2(12) . . . . ?
C36 N18 C40 C41 13.0(14) . . . . ?
C39 N18 C40 C41 -172.9(9) . . . . ?
N18 C40 C41 C42 -37.9(14) . . . . ?
C40 C41 C42 N17 49.4(15) . . . . ?
C36 N17 C42 C41 -34.3(14) . . . . ?
Re4 N17 C42 C41 157.4(8) . . . . ?
O7 S1 C43 F2 -65.7(9) . . . . ?
O6 S1 C43 F2 171.7(8) . . . . ?
O5 S1 C43 F2 54.0(9) . . . . ?
O7 S1 C43 F1 55.2(10) . . . . ?
O6 S1 C43 F1 -67.4(9) . . . . ?
O5 S1 C43 F1 174.9(8) . . . . ?
O7 S1 C43 F3 174.1(9) . . . . ?
O6 S1 C43 F3 51.5(10) . . . . ?
O5 S1 C43 F3 -66.2(10) . . . . ?
O9 S2 C44 F6 37.3(16) . . . . ?
O9A S2 C44 F6 -53.0(15) . . . . ?
O10A S2 C44 F6 67.4(15) . . . . ?
O8 S2 C44 F6 -179.9(12) . . . . ?
O10 S2 C44 F6 -73.1(15) . . . . ?
O9 S2 C44 F4 -85.1(19) . . . . ?
O9A S2 C44 F4 -175.3(17) . . . . ?
O10A S2 C44 F4 -54.9(19) . . . . ?
O8 S2 C44 F4 57.7(15) . . . . ?
O10 S2 C44 F4 164.6(17) . . . . ?
O9 S2 C44 F5 163.6(16) . . . . ?
O9A S2 C44 F5 73.4(17) . . . . ?
O10A S2 C44 F5 -166.2(16) . . . . ?
O8 S2 C44 F5 -53.6(13) . . . . ?
O10 S2 C44 F5 53.2(17) . . . . ?
O16 S4 O14 S4A -39(3) . . . . ?
O15 S4 O14 S4A -165(4) . . . . ?
C46 S4 O14 S4A 97(3) . . . . ?
O16A S4A O14 S4 -174(4) . . . . ?
O15A S4A O14 S4 43(3) . . . . ?
C46 S4A O14 S4 -69(3) . . . . ?
O13 S3 C45 F9 -176.1(8) . . . . ?
O11 S3 C45 F9 -54.7(9) . . . . ?
O12 S3 C45 F9 63.8(9) . . . . ?
O13 S3 C45 F8 64.0(8) . . . . ?
O11 S3 C45 F8 -174.6(7) . . . . ?
O12 S3 C45 F8 -56.2(8) . . . . ?
O13 S3 C45 F7 -54.7(9) . . . . ?
O11 S3 C45 F7 66.8(9) . . . . ?
O12 S3 C45 F7 -174.8(8) . . . . ?
O16 S4 C46 F12 -169(2) . . . . ?
O14 S4 C46 F12 57(2) . . . . ?
O15 S4 C46 F12 -52(2) . . . . ?
O16 S4 C46 F10 -42(3) . . . . ?
O14 S4 C46 F10 -176.3(13) . . . . ?
O15 S4 C46 F10 75.1(19) . . . . ?
O16 S4 C46 F11 71(2) . . . . ?
O14 S4 C46 F11 -62.5(14) . . . . ?
O15 S4 C46 F11 -171.1(16) . . . . ?
O16 S4 C46 S4A 40(8) . . . . ?
O14 S4 C46 S4A -94(9) . . . . ?
O15 S4 C46 S4A 158(10) . . . . ?
O16A S4A C46 F12 161(2) . . . . ?
O14 S4A C46 F12 38(2) . . . . ?
O15A S4A C46 F12 -77(3) . . . . ?
O16A S4A C46 F10 -64(2) . . . . ?
O14 S4A C46 F10 173.0(14) . . . . ?
O15A S4A C46 F10 57(2) . . . . ?
O16A S4A C46 F11 44.3(19) . . . . ?
O14 S4A C46 F11 -78.6(12) . . . . ?
O15A S4A C46 F11 165.8(17) . . . . ?
O16A S4A C46 S4 -166(11) . . . . ?
O14 S4A C46 S4 71(9) . . . . ?
O15A S4A C46 S4 -45(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.674
_refine_diff_density_min         -1.517
_refine_diff_density_rms         0.164