# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Gross191b
_database_code_depnum_ccdc_archive 'CCDC 1949175'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion
Israel
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            'Gross191b (Pinky)'
_chemical_melting_point          ?
_chemical_formula_moiety         '4(C51 H13 F20 N5 O4 Re), 3(C H2 Cl2)'
_chemical_formula_sum            'C207 H58 Cl6 F80 N20 O16 Re4'
_chemical_formula_weight         5558.23

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.630(2)
_cell_length_b                   15.653(2)
_cell_length_c                   32.561(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.963(4)
_cell_angle_gamma                90
_cell_volume                     9999(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    17806
_cell_measurement_theta_min      1.251
_cell_measurement_theta_max      25.213

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.846
_exptl_crystal_F_000             5380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.639
_shelx_estimated_absorpt_T_min   0.742
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.721
_exptl_absorpt_correction_T_max  0.835
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            85262
_diffrn_reflns_av_unetI/netI     0.2027
_diffrn_reflns_av_R_equivalents  0.1119
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.251
_diffrn_reflns_theta_max         25.213
_diffrn_reflns_theta_full        25.213
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             17806
_reflns_number_gt                14878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17806
_refine_ls_number_parameters     1341
_refine_ls_number_restraints     506
_refine_ls_R_factor_all          0.2072
_refine_ls_R_factor_gt           0.0774
_refine_ls_wR_factor_ref         0.1836
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   0.925
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


loop_
# start Validation Reply Form
_vrf_PLAT342_Gross191b
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02004 Ang.  
RESPONSE: Partly disordered pentafluorophenyl groups in the complex
;
# end Validation Reply Form


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 0.85352(3) 0.83955(3) 0.75927(2) 0.03452(17) Uani 1 1 d . U . . .
F1 F 0.7301(5) 0.9016(7) 0.9717(3) 0.113(4) Uani 1 1 d . U . . .
F2 F 0.7186(6) 0.9851(9) 1.0432(4) 0.146(5) Uani 1 1 d . U . . .
F3 F 0.8215(5) 1.0836(7) 1.0722(3) 0.102(3) Uani 1 1 d . U . . .
F4 F 0.9345(6) 1.1027(7) 1.0280(3) 0.113(4) Uani 1 1 d . U . . .
F5 F 0.9458(5) 1.0220(7) 0.9563(3) 0.094(3) Uani 1 1 d . U . . .
F6 F 0.8868(4) 0.5050(5) 0.9254(2) 0.056(2) Uani 1 1 d . U . . .
F7 F 0.9585(4) 0.3965(5) 0.9742(2) 0.058(2) Uani 1 1 d . U . . .
F8 F 1.0955(4) 0.4080(5) 0.9806(2) 0.067(3) Uani 1 1 d . U . . .
F9 F 1.1605(4) 0.5288(6) 0.9393(3) 0.086(3) Uani 1 1 d . U . . .
F10 F 1.0896(4) 0.6404(6) 0.8912(3) 0.071(3) Uani 1 1 d . U . . .
F11 F 0.8354(4) 0.4267(5) 0.7354(2) 0.058(2) Uani 1 1 d . U . . .
F12 F 0.8754(5) 0.3123(5) 0.6802(3) 0.080(3) Uani 1 1 d . U . . .
F13 F 0.9598(5) 0.3607(7) 0.6201(3) 0.103(4) Uani 1 1 d . U . . .
F14 F 0.9996(5) 0.5279(7) 0.6150(3) 0.110(4) Uani 1 1 d . U . . .
F15 F 0.9576(4) 0.6406(6) 0.6696(2) 0.072(3) Uani 1 1 d . U . . .
F16 F 0.7525(4) 0.9049(5) 0.6245(3) 0.071(2) Uani 1 1 d . U . . .
F17 F 0.6664(5) 0.9531(6) 0.5627(3) 0.0955(15) Uani 1 1 d . U . . .
F18 F 0.5335(5) 0.9230(6) 0.5659(3) 0.0955(15) Uani 1 1 d . U . . .
F19 F 0.4821(5) 0.8375(6) 0.6321(3) 0.0955(15) Uani 1 1 d . U . . .
F20 F 0.5672(5) 0.7944(6) 0.6946(3) 0.0955(15) Uani 1 1 d . U . . .
O1 O 0.9981(5) 0.7637(6) 0.7583(3) 0.065(3) Uani 1 1 d . U . . .
O2 O 0.8870(5) 0.9244(6) 0.6791(3) 0.055(3) Uani 1 1 d . U . . .
O3 O 0.9251(5) 0.9917(6) 0.8011(3) 0.059(3) Uani 1 1 d . U . . .
O4 O 0.8174(4) 0.7761(5) 0.8126(2) 0.033(2) Uani 1 1 d . U . . .
H4B H 0.7997 0.7184 0.8069 0.050 Uiso 1 1 d R U . . .
H4C H 0.7757 0.8001 0.8255 0.050 Uiso 1 1 d DR U . . .
N1 N 0.8863(5) 0.7788(6) 0.8896(3) 0.0350(17) Uani 1 1 d . U . . .
H1 H 0.8685 0.7842 0.8646 0.042 Uiso 1 1 calc DR U . . .
N2 N 0.8943(5) 0.6431(6) 0.8084(3) 0.031(2) Uani 1 1 d . U . . .
N3 N 0.7980(5) 0.7361(6) 0.7269(3) 0.030(2) Uani 1 1 d . U . . .
N4 N 0.7522(5) 0.8991(6) 0.7625(3) 0.037(2) Uani 1 1 d . U . . .
N5 N 0.7951(5) 0.9222(6) 0.8498(3) 0.037(3) Uani 1 1 d . U . . .
C1 C 0.8427(7) 0.9134(9) 0.9210(4) 0.042(3) Uani 1 1 d . U . . .
C2 C 0.8795(7) 0.8386(8) 0.9208(4) 0.037(3) Uani 1 1 d . U . . .
C3 C 0.9150(6) 0.8010(8) 0.9555(4) 0.041(3) Uani 1 1 d . U . . .
H3 H 0.9183 0.8254 0.9822 0.050 Uiso 1 1 calc R U . . .
C4 C 0.9424(6) 0.7278(8) 0.9450(4) 0.0350(17) Uani 1 1 d . U . . .
H4 H 0.9698 0.6925 0.9627 0.042 Uiso 1 1 calc R U . . .
C5 C 0.9247(6) 0.7097(8) 0.9033(4) 0.0350(17) Uani 1 1 d . U . . .
C6 C 0.9452(6) 0.6388(8) 0.8808(4) 0.031(3) Uani 1 1 d . U . . .
C7 C 0.9367(6) 0.6100(8) 0.8392(4) 0.031(3) Uani 1 1 d . U . . .
C8 C 0.9738(7) 0.5414(8) 0.8221(4) 0.043(3) Uani 1 1 d . U . . .
H8 H 1.0061 0.5064 0.8366 0.051 Uiso 1 1 calc R U . . .
C9 C 0.9555(6) 0.5344(8) 0.7823(4) 0.039(3) Uani 1 1 d . U . . .
H9 H 0.9735 0.4943 0.7635 0.047 Uiso 1 1 calc R U . . .
C10 C 0.9043(6) 0.5974(8) 0.7725(4) 0.030(3) Uani 1 1 d . U . . .
C11 C 0.8698(6) 0.6020(8) 0.7350(4) 0.031(3) Uani 1 1 d . U . . .
C12 C 0.8184(6) 0.6565(8) 0.7170(4) 0.031(3) Uani 1 1 d . U . . .
C13 C 0.7766(6) 0.6277(8) 0.6822(4) 0.042(3) Uani 1 1 d . U . . .
H13 H 0.7801 0.5737 0.6691 0.050 Uiso 1 1 calc R U . . .
C14 C 0.7326(6) 0.6887(8) 0.6715(4) 0.038(3) Uani 1 1 d . U . . .
H14 H 0.6995 0.6870 0.6495 0.046 Uiso 1 1 calc R U . . .
C15 C 0.7450(6) 0.7572(8) 0.6995(4) 0.033(3) Uani 1 1 d . U . . .
C16 C 0.7081(6) 0.8353(8) 0.6982(4) 0.038(3) Uani 1 1 d . U . . .
C17 C 0.7105(6) 0.8986(8) 0.7282(4) 0.037(3) Uani 1 1 d . U . . .
C18 C 0.6624(6) 0.9697(9) 0.7316(4) 0.044(3) Uani 1 1 d . U . . .
H18 H 0.6278 0.9856 0.7120 0.053 Uiso 1 1 calc R U . . .
C19 C 0.6765(7) 1.0076(8) 0.7673(4) 0.046(4) Uani 1 1 d . U . . .
H19 H 0.6537 1.0564 0.7775 0.055 Uiso 1 1 calc R U . . .
C20 C 0.7308(6) 0.9641(7) 0.7880(4) 0.033(3) Uani 1 1 d . U . . .
C21 C 0.7553(6) 0.9789(8) 0.8268(4) 0.036(3) Uani 1 1 d . U . . .
C22 C 0.7407(7) 1.0491(9) 0.8525(4) 0.050(4) Uani 1 1 d . U . . .
H22 H 0.7127 1.0969 0.8456 0.060 Uiso 1 1 calc R U . . .
C23 C 0.7744(7) 1.0348(8) 0.8887(4) 0.045(3) Uani 1 1 d . U . . .
H23 H 0.7759 1.0732 0.9113 0.054 Uiso 1 1 calc R U . . .
C24 C 0.8067(7) 0.9555(8) 0.8881(4) 0.038(3) Uani 1 1 d . U . . .
C25 C 0.8392(7) 0.9587(8) 0.9611(4) 0.044(3) Uani 1 1 d . U . . .
C26 C 0.7837(9) 0.9514(10) 0.9853(5) 0.065(4) Uani 1 1 d . U . . .
C27 C 0.7776(9) 0.9956(12) 1.0219(5) 0.077(5) Uani 1 1 d . U . . .
C28 C 0.8284(10) 1.0441(11) 1.0359(5) 0.068(4) Uani 1 1 d . U . . .
C29 C 0.8843(9) 1.0527(10) 1.0142(5) 0.058(4) Uani 1 1 d . U . . .
C30 C 0.8904(8) 1.0101(10) 0.9783(4) 0.054(4) Uani 1 1 d . U . . .
C31 C 0.9868(6) 0.5754(7) 0.9073(3) 0.027(3) Uani 1 1 d . U . . .
C32 C 0.9556(7) 0.5118(8) 0.9281(4) 0.035(3) Uani 1 1 d . U . . .
C33 C 0.9911(7) 0.4565(8) 0.9529(4) 0.037(3) Uani 1 1 d . U . . .
C34 C 1.0595(7) 0.4614(9) 0.9562(4) 0.043(3) Uani 1 1 d . U . . .
C35 C 1.0931(7) 0.5245(9) 0.9354(4) 0.046(3) Uani 1 1 d . U . . .
C36 C 1.0565(7) 0.5814(9) 0.9116(4) 0.042(3) Uani 1 1 d . U . . .
C37 C 0.8934(6) 0.5389(8) 0.7040(4) 0.036(3) Uani 1 1 d . U . . .
C38 C 0.8748(6) 0.4523(9) 0.7054(4) 0.038(3) Uani 1 1 d . U . . .
C39 C 0.8956(7) 0.3937(11) 0.6772(5) 0.0554(19) Uani 1 1 d . U . . .
C40 C 0.9373(7) 0.4190(11) 0.6467(4) 0.0554(19) Uani 1 1 d . U . . .
C41 C 0.9580(7) 0.5016(10) 0.6444(5) 0.0554(19) Uani 1 1 d . U . . .
C42 C 0.9364(7) 0.5596(11) 0.6722(5) 0.0554(19) Uani 1 1 d . U . . .
C43 C 0.6626(8) 0.8511(8) 0.6613(5) 0.056(3) Uani 1 1 d . U . . .
C44 C 0.6870(9) 0.8899(11) 0.6254(5) 0.071(2) Uani 1 1 d . U . . .
C45 C 0.6412(10) 0.9136(12) 0.5951(7) 0.0955(15) Uani 1 1 d . U . . .
C46 C 0.5766(11) 0.8980(12) 0.5971(7) 0.0955(15) Uani 1 1 d . U . . .
C47 C 0.5509(10) 0.8570(12) 0.6300(7) 0.0955(15) Uani 1 1 d . U . . .
C48 C 0.5899(10) 0.8333(12) 0.6628(7) 0.0955(15) Uani 1 1 d . U . . .
C49 C 0.9434(7) 0.7873(9) 0.7589(4) 0.046(3) Uani 1 1 d . U . . .
C50 C 0.8757(7) 0.8941(8) 0.7104(4) 0.041(3) Uani 1 1 d . U . . .
C51 C 0.8975(6) 0.9333(9) 0.7871(4) 0.043(3) Uani 1 1 d . U . . .
Re1A Re 0.65447(3) 0.30200(4) 0.75117(2) 0.03695(18) Uani 1 1 d . U . . .
Cl1 Cl 1.2392(4) 0.2450(6) 0.9462(3) 0.216(4) Uani 1 1 d . U . . .
Cl2 Cl 1.1218(4) 0.1498(5) 0.9239(2) 0.163(3) Uani 1 1 d . U . . .
F1A F 0.8029(5) 0.2257(6) 0.5463(3) 0.088(3) Uani 1 1 d . U . . .
F2A F 0.8158(5) 0.1335(7) 0.4775(3) 0.114(4) Uani 1 1 d . U . . .
F3A F 0.7067(6) 0.0554(6) 0.4419(3) 0.108(4) Uani 1 1 d . U . . .
F4A F 0.5852(5) 0.0588(7) 0.4794(3) 0.110(4) Uani 1 1 d . U . . .
F5A F 0.5741(4) 0.1486(7) 0.5494(3) 0.091(3) Uani 1 1 d . U . . .
F6B F 0.4254(15) 0.5079(14) 0.6204(9) 0.115(2) Uani 0.5 1 d . U P A 2
F7A F 0.3489(12) 0.557(2) 0.5627(10) 0.193(16) Uani 0.5 1 d . U P A 1
F7B F 0.3588(15) 0.6239(15) 0.5708(8) 0.115(2) Uani 0.5 1 d . U P A 2
F8A F 0.3852(13) 0.7117(14) 0.5403(7) 0.115(2) Uani 0.5 1 d . U P B 1
F8B F 0.4278(12) 0.7462(14) 0.5349(7) 0.115(2) Uani 0.5 1 d . U P B 2
F9A F 0.5523(6) 0.7523(7) 0.5396(3) 0.115(2) Uani 1 1 d . U . . .
F10A F 0.6350(14) 0.6324(15) 0.5853(8) 0.115(2) Uani 0.5 1 d . U P A 1
F11A F 0.5337(5) 0.5018(6) 0.8334(3) 0.089(3) Uani 1 1 d . U . . .
F12A F 0.4758(6) 0.6165(8) 0.8809(3) 0.124(3) Uani 1 1 d . U . . .
F13A F 0.5166(6) 0.7806(8) 0.8793(4) 0.129(3) Uani 1 1 d . U . . .
F14A F 0.6187(5) 0.8278(6) 0.8288(3) 0.107(3) Uani 1 1 d . U . . .
F15A F 0.6761(4) 0.7120(5) 0.7813(3) 0.067(2) Uani 1 1 d . U . . .
F16A F 0.9387(4) 0.3412(5) 0.8181(3) 0.060(2) Uani 1 1 d . U . . .
F17A F 1.0222(4) 0.3044(6) 0.8824(3) 0.081(3) Uani 1 1 d . U . . .
F18A F 0.9732(5) 0.2276(6) 0.9493(3) 0.095(3) Uani 1 1 d . U . . .
F19A F 0.8380(5) 0.1979(6) 0.9540(3) 0.090(3) Uani 1 1 d . U . . .
F20A F 0.7529(4) 0.2406(5) 0.8916(2) 0.062(2) Uani 1 1 d . U . . .
O1A O 0.5110(5) 0.3799(7) 0.7463(4) 0.078(4) Uani 1 1 d . U . . .
O2A O 0.6138(5) 0.2082(6) 0.8287(3) 0.060(3) Uani 1 1 d . U . . .
O3A O 0.5851(5) 0.1545(6) 0.7061(3) 0.062(3) Uani 1 1 d . U . . .
O4A O 0.6964(4) 0.3677(5) 0.7001(2) 0.0309(19) Uani 1 1 d . U . . .
H4AA H 0.7398 0.3823 0.7052 0.046 Uiso 1 1 d R U . . .
H4AB H 0.6757 0.4180 0.6965 0.046 Uiso 1 1 d R U . . .
N1A N 0.7220(5) 0.2210(7) 0.6622(3) 0.045(3) Uani 1 1 d . U . . .
H1A H 0.7083 0.2714 0.6706 0.053 Uiso 1 1 calc R U . . .
N2A N 0.6363(5) 0.3691(7) 0.6217(3) 0.040(3) Uani 1 1 d . U . . .
N3A N 0.6171(5) 0.5004(6) 0.7024(3) 0.037(3) Uani 1 1 d . U . . .
N4A N 0.7074(5) 0.4040(6) 0.7858(3) 0.033(2) Uani 1 1 d . U . . .
N5A N 0.7565(5) 0.2429(6) 0.7514(3) 0.032(2) Uani 1 1 d . U . . .
C1A C 0.6809(6) 0.2339(9) 0.5901(4) 0.041(3) Uani 1 1 d . U . . .
C2A C 0.6475(6) 0.3136(9) 0.5895(4) 0.042(3) Uani 1 1 d . U . . .
C3A C 0.6166(7) 0.3502(9) 0.5548(4) 0.051(4) Uani 1 1 d . U . . .
H3A H 0.6165 0.3270 0.5279 0.061 Uiso 1 1 calc R U . . .
C4A C 0.5870(7) 0.4239(9) 0.5656(4) 0.051(4) Uani 1 1 d . U . . .
H4A H 0.5627 0.4613 0.5474 0.061 Uiso 1 1 calc R U . . .
C5A C 0.5972(7) 0.4364(9) 0.6068(4) 0.044(3) Uani 1 1 d . U . . .
C6A C 0.5699(7) 0.5046(8) 0.6291(4) 0.048(3) Uani 1 1 d . U . . .
C7A C 0.5765(7) 0.5303(8) 0.6702(4) 0.042(3) Uani 1 1 d . U . . .
C8A C 0.5352(7) 0.5951(9) 0.6870(4) 0.051(4) Uani 1 1 d . U . . .
H8A H 0.5022 0.6282 0.6721 0.061 Uiso 1 1 calc R U . . .
C9A C 0.5505(6) 0.6023(8) 0.7275(4) 0.045(4) Uani 1 1 d . U . . .
H9A H 0.5291 0.6400 0.7460 0.054 Uiso 1 1 calc R U . . .
C10A C 0.6037(7) 0.5441(8) 0.7382(4) 0.039(3) Uani 1 1 d . U . . .
C11A C 0.6339(6) 0.5373(8) 0.7771(4) 0.040(3) Uani 1 1 d . U . . .
C12A C 0.6851(7) 0.4832(8) 0.7965(4) 0.036(3) Uani 1 1 d . U . . .
C13A C 0.7226(7) 0.5109(9) 0.8317(4) 0.050(4) Uani 1 1 d . U . . .
H13A H 0.7173 0.5643 0.8452 0.060 Uiso 1 1 calc R U . . .
C14A C 0.7675(7) 0.4492(9) 0.8433(4) 0.051(4) Uani 1 1 d . U . . .
H14A H 0.7998 0.4509 0.8657 0.061 Uiso 1 1 calc R U . . .
C15A C 0.7563(7) 0.3822(8) 0.8153(4) 0.037(3) Uani 1 1 d . U . . .
C16A C 0.7956(6) 0.3071(8) 0.8171(4) 0.036(3) Uani 1 1 d . U . . .
C17A C 0.7974(6) 0.2439(8) 0.7863(4) 0.035(3) Uani 1 1 d . U . . .
C18A C 0.8443(6) 0.1740(7) 0.7840(4) 0.037(3) Uani 1 1 d . U . . .
H18A H 0.8778 0.1587 0.8044 0.044 Uiso 1 1 calc R U . . .
C19A C 0.8323(6) 0.1338(8) 0.7479(4) 0.040(3) Uani 1 1 d . U . . .
H19A H 0.8555 0.0849 0.7382 0.048 Uiso 1 1 calc R U . . .
C20A C 0.7776(6) 0.1792(8) 0.7269(4) 0.035(3) Uani 1 1 d . U . . .
C21A C 0.7561(6) 0.1617(8) 0.6869(4) 0.037(3) Uani 1 1 d . U . . .
C22A C 0.7689(6) 0.0924(8) 0.6620(4) 0.039(3) Uani 1 1 d . U . . .
H22A H 0.7931 0.0422 0.6699 0.046 Uiso 1 1 calc R U . . .
C23A C 0.7405(6) 0.1090(8) 0.6237(4) 0.038(3) Uani 1 1 d . U . . .
H23A H 0.7400 0.0708 0.6011 0.046 Uiso 1 1 calc R U . . .
C24A C 0.7124(6) 0.1909(9) 0.6234(4) 0.041(3) Uani 1 1 d . U . . .
C25A C 0.6851(7) 0.1886(9) 0.5510(4) 0.045(3) Uani 1 1 d . U . . .
C26A C 0.7460(9) 0.1870(10) 0.5304(5) 0.061(2) Uani 1 1 d . U . . .
C27A C 0.7530(9) 0.1374(10) 0.4940(5) 0.061(2) Uani 1 1 d . U . . .
C28A C 0.6984(9) 0.0973(10) 0.4769(5) 0.061(2) Uani 1 1 d . U . . .
C29A C 0.6384(8) 0.0985(10) 0.4963(5) 0.059(4) Uani 1 1 d . U . . .
C30A C 0.6335(8) 0.1461(10) 0.5322(4) 0.056(4) Uani 1 1 d . U . . .
C34A C 0.4442(7) 0.6776(8) 0.5587(4) 0.115(2) Uani 1 1 d G U . . .
C33A C 0.4147(6) 0.6064(9) 0.5764(4) 0.115(2) Uani 1 1 d G U . A .
C32A C 0.4550(8) 0.5490(7) 0.5990(4) 0.115(2) Uani 1 1 d G U . A .
C31A C 0.5247(8) 0.5628(8) 0.6039(4) 0.115(2) Uani 1 1 d G U . A .
C36A C 0.5542(6) 0.6340(9) 0.5862(4) 0.115(2) Uani 1 1 d G U . A .
C35A C 0.5140(8) 0.6914(7) 0.5636(4) 0.115(2) Uani 1 1 d G U . A .
C37A C 0.6075(6) 0.6033(9) 0.8059(4) 0.038(3) Uani 1 1 d . U . . .
C38A C 0.5575(10) 0.5838(13) 0.8318(6) 0.089(3) Uani 1 1 d . U . . .
C39A C 0.5271(12) 0.6400(17) 0.8562(7) 0.124(3) Uani 1 1 d . U . . .
C40A C 0.5469(13) 0.7212(16) 0.8551(7) 0.129(3) Uani 1 1 d . U . . .
C41A C 0.5978(11) 0.7435(13) 0.8297(7) 0.107(3) Uani 1 1 d . U . . .
C42A C 0.6267(8) 0.6863(11) 0.8054(5) 0.067(2) Uani 1 1 d . U . . .
C43A C 0.8422(7) 0.2920(8) 0.8528(4) 0.038(3) Uani 1 1 d . U . . .
C44A C 0.9112(7) 0.3052(8) 0.8517(4) 0.044(3) Uani 1 1 d . U . . .
C45A C 0.9558(8) 0.2879(10) 0.8833(5) 0.057(4) Uani 1 1 d . U . . .
C46A C 0.9325(9) 0.2501(9) 0.9176(5) 0.060(3) Uani 1 1 d . U . . .
C47A C 0.8641(9) 0.2318(8) 0.9195(5) 0.056(4) Uani 1 1 d . U . . .
C48A C 0.8198(8) 0.2556(8) 0.8888(4) 0.043(3) Uani 1 1 d . U . . .
C49A C 0.5650(7) 0.3562(9) 0.7484(5) 0.050(4) Uani 1 1 d . U . . .
C50A C 0.6289(7) 0.2434(9) 0.7989(4) 0.044(3) Uani 1 1 d . U . . .
C51A C 0.6132(6) 0.2124(9) 0.7207(4) 0.044(3) Uani 1 1 d . U . . .
C52 C 1.1665(11) 0.2453(16) 0.9202(7) 0.142(9) Uani 1 1 d . U . . .
H52A H 1.1751 0.2567 0.8909 0.170 Uiso 1 1 calc R U . . .
H52B H 1.1379 0.2924 0.9304 0.170 Uiso 1 1 calc R U . . .
Cl3 Cl 0.7283(6) -0.2046(9) 0.4072(3) 0.160(6) Uani 0.5 1 d D U P . .
Cl4 Cl 0.6288(8) -0.1658(15) 0.4639(5) 0.273(11) Uani 0.5 1 d D U P . .
C53 C 0.7135(7) -0.164(3) 0.4545(7) 0.273(11) Uani 0.5 1 d D U P . .
H53A H 0.7303 -0.1044 0.4561 0.327 Uiso 0.5 1 calc R U P . .
H53B H 0.7387 -0.1979 0.4757 0.327 Uiso 0.5 1 calc R U P . .
F6A F 0.4325(11) 0.4587(16) 0.6065(9) 0.132(11) Uani 0.5 1 d . U P A 1
F10B F 0.6102(14) 0.6599(16) 0.5906(8) 0.115(2) Uani 0.5 1 d . U P A 2


_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 C50 1.869(14) . ?
Re1 C51 1.914(15) . ?
Re1 C49 1.945(14) . ?
Re1 O4 2.143(8) . ?
Re1 N3 2.200(10) . ?
Re1 N4 2.202(10) . ?
F1 C26 1.372(17) . ?
F2 C27 1.379(19) . ?
F3 C28 1.346(16) . ?
F4 C29 1.326(17) . ?
F5 C30 1.337(16) . ?
F6 C32 1.355(13) . ?
F7 C33 1.342(14) . ?
F8 C34 1.338(13) . ?
F9 C35 1.327(14) . ?
F10 C36 1.321(14) . ?
F11 C38 1.330(14) . ?
F12 C39 1.340(17) . ?
F13 C40 1.343(16) . ?
F14 C41 1.343(17) . ?
F15 C42 1.337(17) . ?
F16 C44 1.310(17) . ?
F17 C45 1.33(2) . ?
F18 C46 1.356(18) . ?
F19 C47 1.39(2) . ?
F20 C48 1.29(2) . ?
O1 C49 1.136(14) . ?
O2 C50 1.154(14) . ?
O3 C51 1.151(14) . ?
O4 H4B 0.9843 . ?
O4 H4C 1.0052 . ?
N1 C5 1.385(14) . ?
N1 C2 1.391(15) . ?
N1 H1 0.8800 . ?
N2 C7 1.383(14) . ?
N2 C10 1.391(14) . ?
N3 C12 1.351(14) . ?
N3 C15 1.386(14) . ?
N4 C17 1.361(14) . ?
N4 C20 1.389(15) . ?
N5 C24 1.363(15) . ?
N5 C21 1.385(14) . ?
C1 C2 1.375(17) . ?
C1 C24 1.424(16) . ?
C1 C25 1.490(17) . ?
C2 C3 1.434(16) . ?
C3 C4 1.316(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.420(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(16) . ?
C6 C7 1.432(16) . ?
C6 C31 1.531(15) . ?
C7 C8 1.421(16) . ?
C8 C9 1.339(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.436(15) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(15) . ?
C11 C12 1.431(15) . ?
C11 C37 1.496(16) . ?
C12 C13 1.449(16) . ?
C13 C14 1.326(15) . ?
C13 H13 0.9500 . ?
C14 C15 1.425(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.421(16) . ?
C16 C17 1.391(17) . ?
C16 C43 1.493(17) . ?
C17 C18 1.466(17) . ?
C18 C19 1.325(17) . ?
C18 H18 0.9500 . ?
C19 C20 1.415(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.356(16) . ?
C21 C22 1.416(17) . ?
C22 C23 1.349(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.394(16) . ?
C23 H23 0.9500 . ?
C25 C26 1.370(19) . ?
C25 C30 1.389(19) . ?
C26 C27 1.39(2) . ?
C27 C28 1.32(2) . ?
C28 C29 1.33(2) . ?
C29 C30 1.355(19) . ?
C31 C32 1.361(16) . ?
C31 C36 1.375(16) . ?
C32 C33 1.360(16) . ?
C33 C34 1.346(17) . ?
C34 C35 1.378(18) . ?
C35 C36 1.368(17) . ?
C37 C42 1.396(18) . ?
C37 C38 1.404(17) . ?
C38 C39 1.371(18) . ?
C39 C40 1.366(19) . ?
C40 C41 1.36(2) . ?
C41 C42 1.361(19) . ?
C43 C44 1.41(2) . ?
C43 C48 1.46(2) . ?
C44 C45 1.36(2) . ?
C45 C46 1.29(2) . ?
C46 C47 1.36(3) . ?
C47 C48 1.34(2) . ?
Re1A C51A 1.885(14) . ?
Re1A C50A 1.887(14) . ?
Re1A C49A 1.950(15) . ?
Re1A O4A 2.144(8) . ?
Re1A N4A 2.195(10) . ?
Re1A N5A 2.205(9) . ?
Cl1 C52 1.64(2) . ?
Cl2 C52 1.74(2) . ?
F1A C26A 1.358(17) . ?
F2A C27A 1.363(17) . ?
F3A C28A 1.331(16) . ?
F4A C29A 1.318(17) . ?
F5A C30A 1.312(16) . ?
F6B C32A 1.13(3) . ?
F7A C33A 1.56(3) . ?
F7B C33A 1.14(3) . ?
F8A C34A 1.39(2) . ?
F8B C34A 1.36(2) . ?
F9A C35A 1.457(15) . ?
F10A C36A 1.59(3) . ?
F11A C38A 1.37(2) . ?
F12A C39A 1.36(2) . ?
F13A C40A 1.37(2) . ?
F14A C41A 1.38(2) . ?
F15A C42A 1.332(17) . ?
F16A C44A 1.360(15) . ?
F17A C45A 1.330(16) . ?
F18A C46A 1.330(15) . ?
F19A C47A 1.358(17) . ?
F20A C48A 1.340(15) . ?
O1A C49A 1.122(14) . ?
O2A C50A 1.164(14) . ?
O3A C51A 1.155(14) . ?
O4A H4AA 0.8935 . ?
O4A H4AB 0.8918 . ?
N1A C24A 1.357(15) . ?
N1A C21A 1.384(14) . ?
N1A H1A 0.8800 . ?
N2A C5A 1.382(15) . ?
N2A C2A 1.383(15) . ?
N3A C7A 1.376(15) . ?
N3A C10A 1.385(15) . ?
N4A C12A 1.364(14) . ?
N4A C15A 1.377(14) . ?
N5A C20A 1.352(14) . ?
N5A C17A 1.368(14) . ?
C1A C24A 1.401(17) . ?
C1A C2A 1.410(17) . ?
C1A C25A 1.462(18) . ?
C2A C3A 1.387(17) . ?
C3A C4A 1.343(17) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.363(17) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.408(18) . ?
C6A C7A 1.400(18) . ?
C6A C31A 1.497(15) . ?
C7A C8A 1.418(17) . ?
C8A C9A 1.348(17) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.420(16) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.384(17) . ?
C11A C12A 1.444(16) . ?
C11A C37A 1.499(17) . ?
C12A C13A 1.410(17) . ?
C13A C14A 1.351(17) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.402(17) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.407(16) . ?
C16A C17A 1.410(17) . ?
C16A C43A 1.474(16) . ?
C17A C18A 1.434(16) . ?
C18A C19A 1.347(16) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.440(16) . ?
C19A H19A 0.9500 . ?
C20A C21A 1.384(16) . ?
C21A C22A 1.383(16) . ?
C22A C23A 1.372(16) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.395(17) . ?
C23A H23A 0.9500 . ?
C25A C30A 1.342(19) . ?
C25A C26A 1.390(19) . ?
C26A C27A 1.43(2) . ?
C27A C28A 1.34(2) . ?
C28A C29A 1.36(2) . ?
C29A C30A 1.392(19) . ?
C34A C33A 1.3900 . ?
C34A C35A 1.3900 . ?
C33A C32A 1.3900 . ?
C32A C31A 1.3900 . ?
C32A F6A 1.50(3) . ?
C31A C36A 1.3900 . ?
C36A F10B 1.18(3) . ?
C36A C35A 1.3900 . ?
C37A C38A 1.35(2) . ?
C37A C42A 1.352(19) . ?
C38A C39A 1.34(2) . ?
C39A C40A 1.33(3) . ?
C40A C41A 1.36(3) . ?
C41A C42A 1.33(2) . ?
C43A C44A 1.371(18) . ?
C43A C48A 1.387(18) . ?
C44A C45A 1.355(18) . ?
C45A C46A 1.36(2) . ?
C46A C47A 1.38(2) . ?
C47A C48A 1.355(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Cl3 C53 1.7000(11) . ?
Cl4 C53 1.7001(11) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?

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
C50 Re1 C51 86.4(6) . . ?
C50 Re1 C49 87.1(6) . . ?
C51 Re1 C49 86.0(6) . . ?
C50 Re1 O4 174.0(4) . . ?
C51 Re1 O4 97.4(5) . . ?
C49 Re1 O4 97.8(4) . . ?
C50 Re1 N3 93.1(5) . . ?
C51 Re1 N3 176.9(5) . . ?
C49 Re1 N3 97.0(5) . . ?
O4 Re1 N3 82.8(3) . . ?
C50 Re1 N4 94.8(5) . . ?
C51 Re1 N4 92.7(5) . . ?
C49 Re1 N4 177.6(5) . . ?
O4 Re1 N4 80.4(3) . . ?
N3 Re1 N4 84.3(4) . . ?
Re1 O4 H4B 113.3 . . ?
Re1 O4 H4C 117.6 . . ?
H4B O4 H4C 97.8 . . ?
C5 N1 C2 110.9(10) . . ?
C5 N1 H1 124.6 . . ?
C2 N1 H1 124.6 . . ?
C7 N2 C10 108.5(10) . . ?
C12 N3 C15 106.8(10) . . ?
C12 N3 Re1 130.3(8) . . ?
C15 N3 Re1 118.7(8) . . ?
C17 N4 C20 108.0(10) . . ?
C17 N4 Re1 118.5(9) . . ?
C20 N4 Re1 129.2(8) . . ?
C24 N5 C21 108.8(10) . . ?
C2 C1 C24 129.6(12) . . ?
C2 C1 C25 116.7(11) . . ?
C24 C1 C25 113.7(12) . . ?
C1 C2 N1 129.7(11) . . ?
C1 C2 C3 126.0(12) . . ?
N1 C2 C3 104.1(11) . . ?
C4 C3 C2 110.2(12) . . ?
C4 C3 H3 124.9 . . ?
C2 C3 H3 124.9 . . ?
C3 C4 C5 109.5(11) . . ?
C3 C4 H4 125.3 . . ?
C5 C4 H4 125.3 . . ?
N1 C5 C6 128.1(11) . . ?
N1 C5 C4 105.3(11) . . ?
C6 C5 C4 126.5(11) . . ?
C5 C6 C7 136.1(11) . . ?
C5 C6 C31 112.1(10) . . ?
C7 C6 C31 111.8(10) . . ?
N2 C7 C8 107.7(11) . . ?
N2 C7 C6 128.0(11) . . ?
C8 C7 C6 124.3(11) . . ?
C9 C8 C7 108.5(11) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
C8 C9 C10 108.7(12) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
C11 C10 N2 129.7(11) . . ?
C11 C10 C9 123.5(12) . . ?
N2 C10 C9 106.6(10) . . ?
C10 C11 C12 135.3(12) . . ?
C10 C11 C37 114.1(10) . . ?
C12 C11 C37 110.4(10) . . ?
N3 C12 C11 131.6(11) . . ?
N3 C12 C13 108.0(10) . . ?
C11 C12 C13 120.4(11) . . ?
C14 C13 C12 109.2(12) . . ?
C14 C13 H13 125.4 . . ?
C12 C13 H13 125.4 . . ?
C13 C14 C15 106.1(11) . . ?
C13 C14 H14 127.0 . . ?
C15 C14 H14 127.0 . . ?
N3 C15 C16 126.5(12) . . ?
N3 C15 C14 110.0(10) . . ?
C16 C15 C14 123.5(12) . . ?
C17 C16 C15 125.9(12) . . ?
C17 C16 C43 116.9(11) . . ?
C15 C16 C43 117.2(12) . . ?
N4 C17 C16 125.8(12) . . ?
N4 C17 C18 107.7(11) . . ?
C16 C17 C18 126.0(12) . . ?
C19 C18 C17 106.9(12) . . ?
C19 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
C18 C19 C20 109.5(13) . . ?
C18 C19 H19 125.2 . . ?
C20 C19 H19 125.2 . . ?
C21 C20 N4 125.3(11) . . ?
C21 C20 C19 126.8(13) . . ?
N4 C20 C19 107.8(11) . . ?
C20 C21 N5 124.7(12) . . ?
C20 C21 C22 127.6(12) . . ?
N5 C21 C22 107.4(11) . . ?
C23 C22 C21 106.5(12) . . ?
C23 C22 H22 126.8 . . ?
C21 C22 H22 126.8 . . ?
C22 C23 C24 110.3(12) . . ?
C22 C23 H23 124.9 . . ?
C24 C23 H23 124.9 . . ?
N5 C24 C23 106.9(11) . . ?
N5 C24 C1 125.0(12) . . ?
C23 C24 C1 128.0(13) . . ?
C26 C25 C30 113.2(14) . . ?
C26 C25 C1 121.7(14) . . ?
C30 C25 C1 125.0(14) . . ?
C25 C26 F1 118.5(14) . . ?
C25 C26 C27 123.2(17) . . ?
F1 C26 C27 118.2(16) . . ?
C28 C27 F2 122.1(17) . . ?
C28 C27 C26 119.7(18) . . ?
F2 C27 C26 118.2(18) . . ?
C27 C28 C29 120.1(17) . . ?
C27 C28 F3 118.0(18) . . ?
C29 C28 F3 122.0(18) . . ?
F4 C29 C28 119.7(16) . . ?
F4 C29 C30 119.9(16) . . ?
C28 C29 C30 120.4(17) . . ?
F5 C30 C29 119.4(15) . . ?
F5 C30 C25 117.1(13) . . ?
C29 C30 C25 123.3(16) . . ?
C32 C31 C36 117.5(11) . . ?
C32 C31 C6 121.0(11) . . ?
C36 C31 C6 121.5(11) . . ?
F6 C32 C33 118.5(12) . . ?
F6 C32 C31 119.3(11) . . ?
C33 C32 C31 122.1(12) . . ?
F7 C33 C34 119.3(12) . . ?
F7 C33 C32 120.6(12) . . ?
C34 C33 C32 120.1(13) . . ?
F8 C34 C33 121.2(13) . . ?
F8 C34 C35 119.1(13) . . ?
C33 C34 C35 119.6(12) . . ?
F9 C35 C36 121.5(13) . . ?
F9 C35 C34 118.8(12) . . ?
C36 C35 C34 119.7(13) . . ?
F10 C36 C35 118.9(12) . . ?
F10 C36 C31 120.0(11) . . ?
C35 C36 C31 121.0(13) . . ?
C42 C37 C38 114.4(13) . . ?
C42 C37 C11 123.7(13) . . ?
C38 C37 C11 121.9(12) . . ?
F11 C38 C39 119.0(13) . . ?
F11 C38 C37 118.3(12) . . ?
C39 C38 C37 122.7(14) . . ?
F12 C39 C40 121.0(15) . . ?
F12 C39 C38 119.4(14) . . ?
C40 C39 C38 119.5(16) . . ?
F13 C40 C41 120.3(15) . . ?
F13 C40 C39 119.4(16) . . ?
C41 C40 C39 120.2(16) . . ?
F14 C41 C40 121.4(15) . . ?
F14 C41 C42 118.8(16) . . ?
C40 C41 C42 119.8(17) . . ?
F15 C42 C41 118.9(15) . . ?
F15 C42 C37 117.8(13) . . ?
C41 C42 C37 123.3(16) . . ?
C44 C43 C48 117.9(15) . . ?
C44 C43 C16 121.8(14) . . ?
C48 C43 C16 120.1(16) . . ?
F16 C44 C45 123.9(19) . . ?
F16 C44 C43 117.2(14) . . ?
C45 C44 C43 118.8(18) . . ?
C46 C45 F17 121.1(19) . . ?
C46 C45 C44 122(2) . . ?
F17 C45 C44 116.5(19) . . ?
C45 C46 F18 120(2) . . ?
C45 C46 C47 121(2) . . ?
F18 C46 C47 119.1(19) . . ?
C48 C47 C46 123(2) . . ?
C48 C47 F19 115(2) . . ?
C46 C47 F19 122.0(17) . . ?
F20 C48 C47 124(2) . . ?
F20 C48 C43 118.7(16) . . ?
C47 C48 C43 117(2) . . ?
O1 C49 Re1 174.0(12) . . ?
O2 C50 Re1 176.1(12) . . ?
O3 C51 Re1 175.3(13) . . ?
C51A Re1A C50A 87.2(6) . . ?
C51A Re1A C49A 86.0(6) . . ?
C50A Re1A C49A 89.1(6) . . ?
C51A Re1A O4A 96.8(5) . . ?
C50A Re1A O4A 172.8(4) . . ?
C49A Re1A O4A 97.2(5) . . ?
C51A Re1A N4A 177.2(5) . . ?
C50A Re1A N4A 93.7(5) . . ?
C49A Re1A N4A 96.7(5) . . ?
O4A Re1A N4A 82.1(3) . . ?
C51A Re1A N5A 93.6(5) . . ?
C50A Re1A N5A 93.5(5) . . ?
C49A Re1A N5A 177.4(5) . . ?
O4A Re1A N5A 80.3(3) . . ?
N4A Re1A N5A 83.7(4) . . ?
Re1A O4A H4AA 111.6 . . ?
Re1A O4A H4AB 109.9 . . ?
H4AA O4A H4AB 103.0 . . ?
C24A N1A C21A 110.9(11) . . ?
C24A N1A H1A 124.5 . . ?
C21A N1A H1A 124.5 . . ?
C5A N2A C2A 108.3(11) . . ?
C7A N3A C10A 110.5(10) . . ?
C12A N4A C15A 105.6(10) . . ?
C12A N4A Re1A 130.0(8) . . ?
C15A N4A Re1A 119.0(8) . . ?
C20A N5A C17A 108.3(10) . . ?
C20A N5A Re1A 127.2(8) . . ?
C17A N5A Re1A 120.4(8) . . ?
C24A C1A C2A 128.9(13) . . ?
C24A C1A C25A 113.8(12) . . ?
C2A C1A C25A 117.3(12) . . ?
N2A C2A C3A 106.3(12) . . ?
N2A C2A C1A 129.2(12) . . ?
C3A C2A C1A 124.5(13) . . ?
C4A C3A C2A 108.9(13) . . ?
C4A C3A H3A 125.6 . . ?
C2A C3A H3A 125.6 . . ?
C3A C4A C5A 109.2(12) . . ?
C3A C4A H4A 125.4 . . ?
C5A C4A H4A 125.4 . . ?
C4A C5A N2A 107.3(12) . . ?
C4A C5A C6A 124.8(13) . . ?
N2A C5A C6A 127.9(12) . . ?
C7A C6A C5A 133.5(13) . . ?
C7A C6A C31A 112.5(12) . . ?
C5A C6A C31A 114.0(12) . . ?
N3A C7A C6A 131.4(12) . . ?
N3A C7A C8A 105.9(12) . . ?
C6A C7A C8A 122.6(13) . . ?
C9A C8A C7A 109.0(12) . . ?
C9A C8A H8A 125.5 . . ?
C7A C8A H8A 125.5 . . ?
C8A C9A C10A 108.8(13) . . ?
C8A C9A H9A 125.6 . . ?
C10A C9A H9A 125.6 . . ?
C11A C10A N3A 130.1(12) . . ?
C11A C10A C9A 124.1(13) . . ?
N3A C10A C9A 105.7(11) . . ?
C10A C11A C12A 135.8(12) . . ?
C10A C11A C37A 111.9(11) . . ?
C12A C11A C37A 112.4(11) . . ?
N4A C12A C13A 108.9(11) . . ?
N4A C12A C11A 130.2(12) . . ?
C13A C12A C11A 120.9(12) . . ?
C14A C13A C12A 108.9(13) . . ?
C14A C13A H13A 125.6 . . ?
C12A C13A H13A 125.6 . . ?
C13A C14A C15A 105.5(12) . . ?
C13A C14A H14A 127.2 . . ?
C15A C14A H14A 127.2 . . ?
N4A C15A C14A 111.0(11) . . ?
N4A C15A C16A 127.2(12) . . ?
C14A C15A C16A 121.6(12) . . ?
C15A C16A C17A 125.6(12) . . ?
C15A C16A C43A 119.5(12) . . ?
C17A C16A C43A 114.8(11) . . ?
N5A C17A C16A 124.8(11) . . ?
N5A C17A C18A 108.0(11) . . ?
C16A C17A C18A 127.0(12) . . ?
C19A C18A C17A 107.9(11) . . ?
C19A C18A H18A 126.0 . . ?
C17A C18A H18A 126.0 . . ?
C18A C19A C20A 106.8(12) . . ?
C18A C19A H19A 126.6 . . ?
C20A C19A H19A 126.6 . . ?
N5A C20A C21A 127.7(11) . . ?
N5A C20A C19A 108.9(11) . . ?
C21A C20A C19A 123.3(12) . . ?
C22A C21A C20A 130.7(12) . . ?
C22A C21A N1A 106.2(11) . . ?
C20A C21A N1A 122.7(12) . . ?
C23A C22A C21A 107.9(12) . . ?
C23A C22A H22A 126.1 . . ?
C21A C22A H22A 126.1 . . ?
C22A C23A C24A 109.3(12) . . ?
C22A C23A H23A 125.4 . . ?
C24A C23A H23A 125.4 . . ?
N1A C24A C23A 105.6(11) . . ?
N1A C24A C1A 126.7(13) . . ?
C23A C24A C1A 127.7(13) . . ?
C30A C25A C26A 114.8(14) . . ?
C30A C25A C1A 125.0(14) . . ?
C26A C25A C1A 120.2(14) . . ?
F1A C26A C25A 121.1(14) . . ?
F1A C26A C27A 117.3(15) . . ?
C25A C26A C27A 121.3(17) . . ?
C28A C27A F2A 122.4(15) . . ?
C28A C27A C26A 119.8(17) . . ?
F2A C27A C26A 117.8(16) . . ?
F3A C28A C27A 117.7(16) . . ?
F3A C28A C29A 122.6(17) . . ?
C27A C28A C29A 119.7(16) . . ?
F4A C29A C28A 119.2(16) . . ?
F4A C29A C30A 121.8(16) . . ?
C28A C29A C30A 118.9(17) . . ?
F5A C30A C25A 117.2(14) . . ?
F5A C30A C29A 117.6(15) . . ?
C25A C30A C29A 125.2(16) . . ?
F8B C34A C33A 141.0(15) . . ?
F8B C34A C35A 99.0(15) . . ?
C33A C34A C35A 120.0 . . ?
C33A C34A F8A 97.6(14) . . ?
C35A C34A F8A 142.4(14) . . ?
F7B C33A C32A 140.0(17) . . ?
F7B C33A C34A 98.9(17) . . ?
C32A C33A C34A 120.0 . . ?
C32A C33A F7A 106.2(15) . . ?
C34A C33A F7A 129.4(14) . . ?
F6B C32A C33A 113.7(19) . . ?
F6B C32A C31A 123.0(19) . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A F6A 122.0(13) . . ?
C31A C32A F6A 114.9(13) . . ?
C36A C31A C32A 120.0 . . ?
C36A C31A C6A 117.9(12) . . ?
C32A C31A C6A 122.1(11) . . ?
F10B C36A C31A 128.9(17) . . ?
F10B C36A C35A 110.7(16) . . ?
C31A C36A C35A 120.0 . . ?
C31A C36A F10A 115.2(12) . . ?
C35A C36A F10A 123.4(12) . . ?
C36A C35A C34A 120.0 . . ?
C36A C35A F9A 114.3(11) . . ?
C34A C35A F9A 124.4(10) . . ?
C38A C37A C42A 115.6(16) . . ?
C38A C37A C11A 120.6(14) . . ?
C42A C37A C11A 123.6(14) . . ?
C39A C38A C37A 125(2) . . ?
C39A C38A F11A 115.7(18) . . ?
C37A C38A F11A 119.5(17) . . ?
C40A C39A C38A 118(2) . . ?
C40A C39A F12A 120(2) . . ?
C38A C39A F12A 122(2) . . ?
C39A C40A C41A 119(2) . . ?
C39A C40A F13A 120(2) . . ?
C41A C40A F13A 121(2) . . ?
C42A C41A C40A 121(2) . . ?
C42A C41A F14A 120(2) . . ?
C40A C41A F14A 119(2) . . ?
F15A C42A C41A 118.6(18) . . ?
F15A C42A C37A 120.4(15) . . ?
C41A C42A C37A 121.0(19) . . ?
C44A C43A C48A 115.2(13) . . ?
C44A C43A C16A 122.8(13) . . ?
C48A C43A C16A 121.8(13) . . ?
C45A C44A F16A 115.4(14) . . ?
C45A C44A C43A 124.3(15) . . ?
F16A C44A C43A 120.2(12) . . ?
F17A C45A C44A 123.6(16) . . ?
F17A C45A C46A 117.4(14) . . ?
C44A C45A C46A 119.0(16) . . ?
F18A C46A C45A 122.9(17) . . ?
F18A C46A C47A 118.1(17) . . ?
C45A C46A C47A 118.9(15) . . ?
C48A C47A F19A 117.8(16) . . ?
C48A C47A C46A 120.9(16) . . ?
F19A C47A C46A 120.9(15) . . ?
F20A C48A C47A 120.5(14) . . ?
F20A C48A C43A 118.0(12) . . ?
C47A C48A C43A 121.4(15) . . ?
O1A C49A Re1A 173.5(13) . . ?
O2A C50A Re1A 178.9(13) . . ?
O3A C51A Re1A 172.5(13) . . ?
Cl1 C52 Cl2 113.3(14) . . ?
Cl1 C52 H52A 108.9 . . ?
Cl2 C52 H52A 108.9 . . ?
Cl1 C52 H52B 108.9 . . ?
Cl2 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
Cl3 C53 Cl4 110.84(10) . . ?
Cl3 C53 H53A 109.5 . . ?
Cl4 C53 H53A 109.5 . . ?
Cl3 C53 H53B 109.5 . . ?
Cl4 C53 H53B 109.5 . . ?
H53A C53 H53B 108.1 . . ?

_refine_diff_density_max         2.691
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.159

####################################################################### 
# 
# 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_Gross254b
_database_code_depnum_ccdc_archive 'CCDC 1949176'
loop_
_audit_author_name
_audit_author_address
'Natalia Fridman'
;Technion
Israel
;
_audit_update_record             
;
2019-08-25 deposited with the CCDC.	2019-12-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            'Gross254b (Pinky)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H12 F12 N5 O3 Re'
_chemical_formula_sum            'C31 H12 F12 N5 O3 Re'
_chemical_formula_weight         916.66

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.9191(10)
_cell_length_b                   13.1221(11)
_cell_length_c                   19.0424(17)
_cell_angle_alpha                90
_cell_angle_beta                 101.594(2)
_cell_angle_gamma                90
_cell_volume                     2917.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5076
_cell_measurement_theta_min      1.862
_cell_measurement_theta_max      25.047

_exptl_crystal_description       prism
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_F_000             1760
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    4.288
_shelx_estimated_absorpt_T_min   0.512
_shelx_estimated_absorpt_T_max   0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_T_max  0.546
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'APEX2 (Bruker AXS)'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 95
_diffrn_reflns_number            19449
_diffrn_reflns_av_unetI/netI     0.0731
_diffrn_reflns_av_R_equivalents  0.1168
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.862
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             5076
_reflns_number_gt                4216
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service v2010.7.0.0'
_computing_cell_refinement       'APEX2 v2010.7-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0320P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5076
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0745
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_restrained_S_all      0.985
_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_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 0.77804(2) 0.55282(2) 0.54886(2) 0.02627(8) Uani 1 1 d . . . . .
F1 F 0.8574(4) 0.2697(3) 0.3590(2) 0.0800(12) Uani 1 1 d . . . . .
F2 F 0.6971(4) 0.2016(4) 0.3642(3) 0.1083(19) Uani 1 1 d . . . . .
F3 F 0.8431(4) 0.1782(3) 0.4479(2) 0.0734(11) Uani 1 1 d . . . . .
F4 F 0.7646(4) 0.7726(3) 0.3110(2) 0.1005(16) Uani 1 1 d . . . . .
F5 F 0.7275(4) 0.8673(3) 0.3910(2) 0.0939(15) Uani 1 1 d . . . . .
F6 F 0.5959(4) 0.8173(4) 0.3123(3) 0.123(2) Uani 1 1 d . . . . .
F7 F 0.6219(4) 0.9764(2) 0.5528(2) 0.0781(12) Uani 1 1 d . . . . .
F8 F 0.6485(4) 0.9951(3) 0.66424(19) 0.0835(13) Uani 1 1 d . . . . .
F9 F 0.4804(4) 0.9846(3) 0.6027(3) 0.0994(15) Uani 1 1 d . . . . .
F10 F 0.5127(4) 0.6423(3) 0.90349(19) 0.0778(11) Uani 1 1 d . . . . .
F11 F 0.6183(4) 0.5106(4) 0.91301(19) 0.0810(12) Uani 1 1 d . . . . .
F12 F 0.4409(4) 0.5003(4) 0.8639(2) 0.0830(12) Uani 1 1 d . . . . .
O1 O 0.8499(4) 0.5992(3) 0.70896(19) 0.0490(9) Uani 1 1 d . . . . .
O2 O 0.9032(4) 0.7530(3) 0.5343(2) 0.0641(12) Uani 1 1 d . . . . .
O3 O 1.0074(3) 0.4446(3) 0.5739(2) 0.0522(10) Uani 1 1 d . . . . .
N3 N 0.5860(4) 0.6931(3) 0.7039(2) 0.0366(9) Uani 1 1 d . . . . .
N1 N 0.7318(3) 0.5239(3) 0.4343(2) 0.0331(9) Uani 1 1 d . . . . .
N5 N 0.6983(3) 0.4029(3) 0.5538(2) 0.0300(8) Uani 1 1 d . . . . .
N4 N 0.6128(3) 0.4919(3) 0.6924(2) 0.0350(9) Uani 1 1 d . . . . .
H4 H 0.616107 0.546741 0.666260 0.042 Uiso 1 1 calc R U . . .
N2 N 0.6280(4) 0.7909(3) 0.5002(2) 0.0342(9) Uani 1 1 d . . . . .
H2 H 0.666(4) 0.845(4) 0.490(3) 0.034(13) Uiso 1 1 d . . . . .
C1 C 0.7535(4) 0.3411(4) 0.4415(3) 0.0374(11) Uani 1 1 d . . . . .
C2 C 0.7475(4) 0.4334(3) 0.4034(3) 0.0356(11) Uani 1 1 d . . . . .
C3 C 0.7419(6) 0.4515(4) 0.3272(3) 0.0520(15) Uani 1 1 d . . . . .
H3 H 0.749798 0.401512 0.292468 0.062 Uiso 1 1 calc R U . . .
C4 C 0.7234(5) 0.5518(4) 0.3150(3) 0.0496(14) Uani 1 1 d . . . . .
H4A H 0.719162 0.586130 0.270678 0.060 Uiso 1 1 calc R U . . .
C5 C 0.7116(5) 0.5965(4) 0.3813(3) 0.0385(12) Uani 1 1 d . . . . .
C6 C 0.6769(4) 0.6948(4) 0.3973(3) 0.0356(11) Uani 1 1 d . . . . .
C7 C 0.6299(4) 0.7064(3) 0.4590(2) 0.0326(10) Uani 1 1 d . . . . .
C8 C 0.5821(4) 0.6254(3) 0.4940(2) 0.0280(10) Uani 1 1 d . . . . .
H8 H 0.524761 0.579353 0.464035 0.034 Uiso 1 1 calc R U . . .
C9 C 0.5581(4) 0.6630(3) 0.5559(3) 0.0324(10) Uani 1 1 d . . . . .
H9 H 0.523(5) 0.629(5) 0.590(4) 0.069(19) Uiso 1 1 d . . . . .
C10 C 0.5906(4) 0.7680(3) 0.5624(2) 0.0313(10) Uani 1 1 d . . . . .
C11 C 0.5854(4) 0.8327(3) 0.6203(3) 0.0356(11) Uani 1 1 d . . . . .
C12 C 0.5740(4) 0.7943(3) 0.6872(3) 0.0357(11) Uani 1 1 d . . . . .
C13 C 0.5440(5) 0.8457(4) 0.7471(3) 0.0468(13) Uani 1 1 d . . . . .
H13 H 0.532204 0.916967 0.750862 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5352(5) 0.7752(4) 0.7974(3) 0.0490(14) Uani 1 1 d . . . . .
H14 H 0.515516 0.787516 0.842535 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5614(4) 0.6776(4) 0.7697(3) 0.0403(12) Uani 1 1 d . . . . .
C16 C 0.5622(4) 0.5783(4) 0.7971(3) 0.0398(12) Uani 1 1 d . . . . .
C17 C 0.5857(4) 0.4914(4) 0.7588(3) 0.0395(12) Uani 1 1 d . . . . .
C18 C 0.5883(5) 0.3877(4) 0.7826(3) 0.0533(15) Uani 1 1 d . . . . .
H18 H 0.573166 0.364285 0.826975 0.064 Uiso 1 1 calc R U . . .
C19 C 0.6165(5) 0.3292(4) 0.7300(3) 0.0469(14) Uani 1 1 d . . . . .
H19 H 0.623511 0.257087 0.730964 0.056 Uiso 1 1 calc R U . . .
C20 C 0.6340(4) 0.3947(3) 0.6723(3) 0.0333(11) Uani 1 1 d . . . . .
C21 C 0.6647(4) 0.3555(3) 0.6106(3) 0.0313(10) Uani 1 1 d . . . . .
C22 C 0.6626(4) 0.2478(4) 0.5979(3) 0.0414(12) Uani 1 1 d . . . . .
H22 H 0.640526 0.197408 0.628317 0.050 Uiso 1 1 calc R U . . .
C23 C 0.6966(5) 0.2297(4) 0.5364(3) 0.0442(13) Uani 1 1 d . . . . .
H23 H 0.703397 0.164868 0.515531 0.053 Uiso 1 1 calc R U . . .
C24 C 0.7210(4) 0.3272(3) 0.5074(3) 0.0350(11) Uani 1 1 d . . . . .
C25 C 0.7871(5) 0.2478(4) 0.4039(3) 0.0535(15) Uani 1 1 d . . . . .
C26 C 0.6904(5) 0.7850(4) 0.3516(3) 0.0515(15) Uani 1 1 d . . . . .
C27 C 0.5850(6) 0.9457(4) 0.6110(3) 0.0472(14) Uani 1 1 d . . . . .
C28 C 0.5342(5) 0.5582(5) 0.8691(3) 0.0523(15) Uani 1 1 d . . . . .
C29 C 0.8150(4) 0.5812(3) 0.6495(3) 0.0340(11) Uani 1 1 d . . . . .
C30 C 0.8559(5) 0.6785(4) 0.5385(3) 0.0397(12) Uani 1 1 d . . . . .
C31 C 0.9204(4) 0.4855(4) 0.5634(2) 0.0331(10) Uani 1 1 d . . . . .


_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 C31 1.883(5) . ?
Re1 C29 1.915(5) . ?
Re1 C30 1.921(5) . ?
Re1 N1 2.174(4) . ?
Re1 N5 2.195(4) . ?
Re1 C8 2.544(4) . ?
F1 C25 1.342(7) . ?
F2 C25 1.328(7) . ?
F3 C25 1.325(7) . ?
F4 C26 1.297(7) . ?
F5 C26 1.338(7) . ?
F6 C26 1.293(7) . ?
F7 C27 1.333(7) . ?
F8 C27 1.309(6) . ?
F9 C27 1.326(7) . ?
F10 C28 1.335(7) . ?
F11 C28 1.326(7) . ?
F12 C28 1.333(7) . ?
O1 C29 1.149(6) . ?
O2 C30 1.140(6) . ?
O3 C31 1.149(6) . ?
N3 C15 1.357(6) . ?
N3 C12 1.366(6) . ?
N1 C2 1.355(6) . ?
N1 C5 1.373(6) . ?
N5 C21 1.375(6) . ?
N5 C24 1.390(6) . ?
N4 C17 1.367(6) . ?
N4 C20 1.370(6) . ?
N4 H4 0.8800 . ?
N2 C7 1.361(6) . ?
N2 C10 1.381(6) . ?
N2 H2 0.89(5) . ?
C1 C24 1.399(7) . ?
C1 C2 1.407(7) . ?
C1 C25 1.513(7) . ?
C2 C3 1.457(8) . ?
C3 C4 1.347(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(8) . ?
C4 H4A 0.9500 . ?
C5 C6 1.406(7) . ?
C6 C7 1.408(7) . ?
C6 C26 1.496(7) . ?
C7 C8 1.432(6) . ?
C8 C9 1.361(7) . ?
C8 H8 1.0000 . ?
C9 C10 1.430(6) . ?
C9 H9 0.96(7) . ?
C10 C11 1.402(7) . ?
C11 C12 1.401(7) . ?
C11 C27 1.494(6) . ?
C12 C13 1.432(7) . ?
C13 C14 1.350(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.442(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(7) . ?
C16 C17 1.412(7) . ?
C16 C28 1.498(8) . ?
C17 C18 1.433(7) . ?
C18 C19 1.357(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.442(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.398(7) . ?
C21 C22 1.433(6) . ?
C22 C23 1.335(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.446(7) . ?
C23 H23 0.9500 . ?

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
C31 Re1 C29 85.7(2) . . ?
C31 Re1 C30 88.8(2) . . ?
C29 Re1 C30 85.3(2) . . ?
C31 Re1 N1 96.01(18) . . ?
C29 Re1 N1 178.26(17) . . ?
C30 Re1 N1 94.40(19) . . ?
C31 Re1 N5 87.60(17) . . ?
C29 Re1 N5 98.37(17) . . ?
C30 Re1 N5 174.61(19) . . ?
N1 Re1 N5 82.05(15) . . ?
C31 Re1 C8 164.02(17) . . ?
C29 Re1 C8 110.24(18) . . ?
C30 Re1 C8 93.38(18) . . ?
N1 Re1 C8 68.05(15) . . ?
N5 Re1 C8 89.06(14) . . ?
C15 N3 C12 109.2(4) . . ?
C2 N1 C5 108.0(4) . . ?
C2 N1 Re1 124.0(3) . . ?
C5 N1 Re1 126.0(3) . . ?
C21 N5 C24 107.5(4) . . ?
C21 N5 Re1 129.5(3) . . ?
C24 N5 Re1 118.2(3) . . ?
C17 N4 C20 110.2(4) . . ?
C17 N4 H4 124.9 . . ?
C20 N4 H4 124.9 . . ?
C7 N2 C10 111.3(4) . . ?
C7 N2 H2 117(3) . . ?
C10 N2 H2 129(3) . . ?
C24 C1 C2 125.5(4) . . ?
C24 C1 C25 117.8(5) . . ?
C2 C1 C25 116.4(5) . . ?
N1 C2 C1 121.8(5) . . ?
N1 C2 C3 107.9(4) . . ?
C1 C2 C3 129.9(4) . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 107.0(5) . . ?
C3 C4 H4A 126.5 . . ?
C5 C4 H4A 126.5 . . ?
N1 C5 C6 119.6(5) . . ?
N1 C5 C4 109.3(5) . . ?
C6 C5 C4 131.0(5) . . ?
C5 C6 C7 117.6(4) . . ?
C5 C6 C26 121.9(5) . . ?
C7 C6 C26 120.4(5) . . ?
N2 C7 C6 128.6(4) . . ?
N2 C7 C8 106.4(4) . . ?
C6 C7 C8 124.7(4) . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 Re1 96.6(3) . . ?
C7 C8 Re1 92.9(3) . . ?
C9 C8 H8 118.3 . . ?
C7 C8 H8 118.3 . . ?
Re1 C8 H8 118.3 . . ?
C8 C9 C10 108.9(4) . . ?
C8 C9 H9 128(4) . . ?
C10 C9 H9 123(4) . . ?
N2 C10 C11 128.0(4) . . ?
N2 C10 C9 105.3(4) . . ?
C11 C10 C9 126.7(4) . . ?
C12 C11 C10 121.6(4) . . ?
C12 C11 C27 117.8(4) . . ?
C10 C11 C27 120.4(5) . . ?
N3 C12 C11 122.5(4) . . ?
N3 C12 C13 107.7(4) . . ?
C11 C12 C13 129.8(5) . . ?
C14 C13 C12 108.0(5) . . ?
C14 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
C13 C14 C15 107.3(5) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
N3 C15 C16 119.7(4) . . ?
N3 C15 C14 107.9(5) . . ?
C16 C15 C14 132.4(5) . . ?
C15 C16 C17 123.0(5) . . ?
C15 C16 C28 121.2(5) . . ?
C17 C16 C28 115.8(5) . . ?
N4 C17 C16 125.7(5) . . ?
N4 C17 C18 107.7(5) . . ?
C16 C17 C18 126.7(5) . . ?
C19 C18 C17 107.2(5) . . ?
C19 C18 H18 126.4 . . ?
C17 C18 H18 126.4 . . ?
C18 C19 C20 108.7(5) . . ?
C18 C19 H19 125.7 . . ?
C20 C19 H19 125.7 . . ?
N4 C20 C21 132.2(4) . . ?
N4 C20 C19 106.2(4) . . ?
C21 C20 C19 121.6(4) . . ?
N5 C21 C20 131.4(4) . . ?
N5 C21 C22 108.2(4) . . ?
C20 C21 C22 120.4(4) . . ?
C23 C22 C21 108.9(4) . . ?
C23 C22 H22 125.5 . . ?
C21 C22 H22 125.5 . . ?
C22 C23 C24 107.3(4) . . ?
C22 C23 H23 126.3 . . ?
C24 C23 H23 126.3 . . ?
N5 C24 C1 127.0(4) . . ?
N5 C24 C23 108.0(5) . . ?
C1 C24 C23 124.8(4) . . ?
F3 C25 F2 106.9(5) . . ?
F3 C25 F1 104.5(5) . . ?
F2 C25 F1 105.8(5) . . ?
F3 C25 C1 114.0(5) . . ?
F2 C25 C1 112.2(5) . . ?
F1 C25 C1 112.7(5) . . ?
F6 C26 F4 108.3(6) . . ?
F6 C26 F5 102.2(5) . . ?
F4 C26 F5 104.2(5) . . ?
F6 C26 C6 114.5(5) . . ?
F4 C26 C6 114.4(5) . . ?
F5 C26 C6 112.0(5) . . ?
F8 C27 F9 106.6(5) . . ?
F8 C27 F7 104.9(5) . . ?
F9 C27 F7 104.2(5) . . ?
F8 C27 C11 114.3(5) . . ?
F9 C27 C11 112.1(5) . . ?
F7 C27 C11 113.9(4) . . ?
F11 C28 F12 106.9(5) . . ?
F11 C28 F10 106.0(5) . . ?
F12 C28 F10 105.5(5) . . ?
F11 C28 C16 112.4(5) . . ?
F12 C28 C16 111.6(5) . . ?
F10 C28 C16 113.8(5) . . ?
O1 C29 Re1 172.1(5) . . ?
O2 C30 Re1 178.0(5) . . ?
O3 C31 Re1 178.4(4) . . ?

_refine_diff_density_max         1.067
_refine_diff_density_min         -1.624
_refine_diff_density_rms         0.130

