# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1544620'
_audit_update_record             
;
2017-04-18 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H49 Ag B N3 O4'
_chemical_formula_weight         682.44

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   12.6221(4)
_cell_length_b                   28.4812(6)
_cell_length_c                   9.8080(4)
_cell_angle_alpha                90.000
_cell_angle_beta                 93.341(3)
_cell_angle_gamma                90.000
_cell_volume                     3519.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140.0(1)
_cell_measurement_reflns_used    10917
_cell_measurement_theta_min      3.8140
_cell_measurement_theta_max      69.6700

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    4.894
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.60115
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      140.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       mirror
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18169
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.103
_diffrn_reflns_theta_max         69.667
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6520
_reflns_number_gt                5925
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0333P)²+1.8145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6520
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_ref         0.0755
_refine_ls_wR_factor_gt          0.0730
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.002
_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
Ag1 Ag 0.97311(2) 0.12862(2) 0.37167(2) 0.03738(7) Uani 1 1 d . . . . .
O1 O 0.96711(11) 0.13601(5) 0.00168(14) 0.0246(3) Uani 1 1 d . . . . .
O3 O 1.13611(10) 0.09783(5) -0.03527(13) 0.0263(3) Uani 1 1 d . . . . .
O2 O 0.98310(10) 0.05499(5) 0.03923(14) 0.0256(3) Uani 1 1 d . . . . .
O4 O 1.08918(10) 0.10920(5) 0.19031(13) 0.0251(3) Uani 1 1 d . . . . .
N3 N 1.04861(17) 0.19750(7) 0.4339(2) 0.0404(5) Uani 1 1 d . . . . .
C5 C 0.74702(15) 0.09770(7) -0.2350(2) 0.0251(4) Uani 1 1 d . . . . .
H5 H 0.6945 0.1085 -0.2977 0.030 Uiso 1 1 calc R U . . .
C16 C 1.19091(15) 0.12433(6) 0.1747(2) 0.0225(4) Uani 1 1 d . . . . .
C17 C 1.25988(15) 0.14380(7) 0.27230(19) 0.0238(4) Uani 1 1 d . . . . .
H17 H 1.2413 0.1468 0.3623 0.029 Uiso 1 1 calc R U . . .
C6 C 0.81264(15) 0.13110(6) -0.1656(2) 0.0223(4) Uani 1 1 d . . . . .
C1 C 0.88942(15) 0.11256(7) -0.07371(19) 0.0219(4) Uani 1 1 d . . . . .
C2 C 0.89859(15) 0.06430(7) -0.0508(2) 0.0236(4) Uani 1 1 d . . . . .
C15 C 1.21783(15) 0.11815(7) 0.0400(2) 0.0234(4) Uani 1 1 d . . . . .
N2 N 1.0136(2) 0.07520(8) 0.5391(2) 0.0486(5) Uani 1 1 d . . . . .
C18 C 1.35967(15) 0.15907(7) 0.23229(19) 0.0244(4) Uani 1 1 d . . . . .
C4 C 0.75621(15) 0.04935(7) -0.2152(2) 0.0262(4) Uani 1 1 d . . . . .
C3 C 0.83366(15) 0.03227(7) -0.1185(2) 0.0258(4) Uani 1 1 d . . . . .
H3 H 0.8405 0.0003 -0.1011 0.031 Uiso 1 1 calc R U . . .
N1 N 0.81285(17) 0.11246(9) 0.2729(2) 0.0470(5) Uani 1 1 d . . . . .
C19 C 1.38414(15) 0.15305(7) 0.0968(2) 0.0254(4) Uani 1 1 d . . . . .
H19 H 1.4499 0.1634 0.0712 0.030 Uiso 1 1 calc R U . . .
C25 C 1.34342(17) 0.12487(8) -0.1517(2) 0.0303(4) Uani 1 1 d . . . . .
C33 C 1.08056(18) 0.22882(8) 0.4943(2) 0.0352(5) Uani 1 1 d . . . . .
C12 C 0.7866(2) 0.21020(8) -0.0614(2) 0.0375(5) Uani 1 1 d . . . . .
H12A H 0.8421 0.2028 0.0062 0.056 Uiso 1 1 calc R U . . .
H12B H 0.7861 0.2434 -0.0784 0.056 Uiso 1 1 calc R U . . .
H12C H 0.7195 0.2009 -0.0289 0.056 Uiso 1 1 calc R U . . .
C21 C 1.43976(17) 0.17980(7) 0.3395(2) 0.0291(4) Uani 1 1 d . . . . .
C8 C 0.7636(2) -0.01733(8) -0.3797(2) 0.0383(5) Uani 1 1 d . . . . .
H8A H 0.8050 0.0017 -0.4374 0.058 Uiso 1 1 calc R U . . .
H8B H 0.8100 -0.0341 -0.3158 0.058 Uiso 1 1 calc R U . . .
H8C H 0.7223 -0.0393 -0.4347 0.058 Uiso 1 1 calc R U . . .
C7 C 0.68942(17) 0.01409(7) -0.3019(2) 0.0333(5) Uani 1 1 d . . . . .
C20 C 1.31516(16) 0.13216(7) -0.0037(2) 0.0248(4) Uani 1 1 d . . . . .
C24 C 1.48498(19) 0.13945(8) 0.4287(2) 0.0349(5) Uani 1 1 d . . . . .
H24A H 1.4280 0.1232 0.4692 0.052 Uiso 1 1 calc R U . . .
H24B H 1.5224 0.1180 0.3733 0.052 Uiso 1 1 calc R U . . .
H24C H 1.5328 0.1519 0.4993 0.052 Uiso 1 1 calc R U . . .
C11 C 0.80580(16) 0.18387(7) -0.1942(2) 0.0259(4) Uani 1 1 d . . . . .
C13 C 0.91084(18) 0.20004(8) -0.2503(3) 0.0362(5) Uani 1 1 d . . . . .
H13A H 0.9684 0.1927 -0.1855 0.054 Uiso 1 1 calc R U . . .
H13B H 0.9212 0.1842 -0.3350 0.054 Uiso 1 1 calc R U . . .
H13C H 0.9086 0.2333 -0.2655 0.054 Uiso 1 1 calc R U . . .
C26 C 1.45275(18) 0.14476(10) -0.1789(2) 0.0384(5) Uani 1 1 d . . . . .
H26A H 1.4673 0.1394 -0.2727 0.058 Uiso 1 1 calc R U . . .
H26B H 1.4538 0.1779 -0.1605 0.058 Uiso 1 1 calc R U . . .
H26C H 1.5058 0.1294 -0.1206 0.058 Uiso 1 1 calc R U . . .
C22 C 1.53228(19) 0.20477(9) 0.2767(2) 0.0405(5) Uani 1 1 d . . . . .
H22A H 1.5797 0.2170 0.3482 0.061 Uiso 1 1 calc R U . . .
H22B H 1.5697 0.1829 0.2225 0.061 Uiso 1 1 calc R U . . .
H22C H 1.5056 0.2301 0.2199 0.061 Uiso 1 1 calc R U . . .
C28 C 1.3436(2) 0.07196(9) -0.1820(3) 0.0429(6) Uani 1 1 d . . . . .
H28A H 1.3613 0.0669 -0.2748 0.064 Uiso 1 1 calc R U . . .
H28B H 1.3951 0.0567 -0.1213 0.064 Uiso 1 1 calc R U . . .
H28C H 1.2745 0.0592 -0.1689 0.064 Uiso 1 1 calc R U . . .
C14 C 0.71653(17) 0.19620(7) -0.3000(2) 0.0328(5) Uani 1 1 d . . . . .
H14A H 0.7153 0.2295 -0.3146 0.049 Uiso 1 1 calc R U . . .
H14B H 0.7284 0.1805 -0.3845 0.049 Uiso 1 1 calc R U . . .
H14C H 0.6498 0.1863 -0.2675 0.049 Uiso 1 1 calc R U . . .
C31 C 1.03738(18) 0.04854(9) 0.6210(2) 0.0365(5) Uani 1 1 d . . . . .
C23 C 1.3858(2) 0.21537(9) 0.4303(3) 0.0415(5) Uani 1 1 d . . . . .
H23A H 1.3271 0.2006 0.4712 0.062 Uiso 1 1 calc R U . . .
H23B H 1.4359 0.2262 0.5006 0.062 Uiso 1 1 calc R U . . .
H23C H 1.3605 0.2415 0.3758 0.062 Uiso 1 1 calc R U . . .
B1 B 1.04279(18) 0.09876(8) 0.0507(2) 0.0251(4) Uani 1 1 d . . . . .
C27 C 1.26024(19) 0.14941(10) -0.2488(2) 0.0418(6) Uani 1 1 d . . . . .
H27A H 1.2782 0.1448 -0.3417 0.063 Uiso 1 1 calc R U . . .
H27B H 1.1914 0.1363 -0.2363 0.063 Uiso 1 1 calc R U . . .
H27C H 1.2594 0.1824 -0.2289 0.063 Uiso 1 1 calc R U . . .
C9 C 0.6145(2) 0.03868(9) -0.4081(3) 0.0517(7) Uani 1 1 d . . . . .
H9A H 0.5667 0.0587 -0.3624 0.078 Uiso 1 1 calc R U . . .
H9B H 0.6553 0.0571 -0.4680 0.078 Uiso 1 1 calc R U . . .
H9C H 0.5745 0.0155 -0.4605 0.078 Uiso 1 1 calc R U . . .
C29 C 0.7451(2) 0.09745(9) 0.2057(3) 0.0416(6) Uani 1 1 d . . . . .
C10 C 0.6234(2) -0.01624(9) -0.2100(3) 0.0448(6) Uani 1 1 d . . . . .
H10A H 0.5769 0.0035 -0.1612 0.067 Uiso 1 1 calc R U . . .
H10B H 0.5822 -0.0382 -0.2650 0.067 Uiso 1 1 calc R U . . .
H10C H 0.6699 -0.0330 -0.1460 0.067 Uiso 1 1 calc R U . . .
C34 C 1.1195(2) 0.26942(8) 0.5725(3) 0.0439(6) Uani 1 1 d . . . . .
H34A H 1.0711 0.2952 0.5575 0.066 Uiso 1 1 calc R U . . .
H34B H 1.1881 0.2782 0.5436 0.066 Uiso 1 1 calc R U . . .
H34C H 1.1249 0.2617 0.6679 0.066 Uiso 1 1 calc R U . . .
C32 C 1.0684(2) 0.01349(9) 0.7232(2) 0.0388(5) Uani 1 1 d . . . . .
H32A H 1.0124 -0.0091 0.7292 0.058 Uiso 1 1 calc R U . . .
H32B H 1.0815 0.0285 0.8102 0.058 Uiso 1 1 calc R U . . .
H32C H 1.1317 -0.0021 0.6977 0.058 Uiso 1 1 calc R U . . .
C30 C 0.6583(2) 0.07737(11) 0.1197(3) 0.0500(6) Uani 1 1 d . . . . .
H30A H 0.6512 0.0446 0.1405 0.075 Uiso 1 1 calc R U . . .
H30B H 0.6731 0.0809 0.0253 0.075 Uiso 1 1 calc R U . . .
H30C H 0.5934 0.0934 0.1366 0.075 Uiso 1 1 calc R U . . .


_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
Ag1 N1 2.239(2) . ?
Ag1 N3 2.250(2) . ?
Ag1 N2 2.275(2) . ?
Ag1 O4 2.4329(16) . ?
O1 C1 1.368(2) . ?
O1 B1 1.489(3) . ?
O3 C15 1.362(2) . ?
O3 B1 1.488(3) . ?
O2 C2 1.370(2) . ?
O2 B1 1.457(3) . ?
O4 C16 1.372(2) . ?
O4 B1 1.488(3) . ?
N3 C33 1.132(3) . ?
C5 C4 1.394(3) . ?
C5 C6 1.410(3) . ?
C5 H5 0.9300 . ?
C16 C17 1.373(3) . ?
C16 C15 1.393(3) . ?
C17 C18 1.410(3) . ?
C17 H17 0.9300 . ?
C6 C1 1.389(3) . ?
C6 C11 1.531(3) . ?
C1 C2 1.397(3) . ?
C2 C3 1.372(3) . ?
C15 C20 1.384(3) . ?
N2 C31 1.133(3) . ?
C18 C19 1.392(3) . ?
C18 C21 1.534(3) . ?
C4 C3 1.408(3) . ?
C4 C7 1.536(3) . ?
C3 H3 0.9300 . ?
N1 C29 1.132(3) . ?
C19 C20 1.409(3) . ?
C19 H19 0.9300 . ?
C25 C20 1.528(3) . ?
C25 C26 1.530(3) . ?
C25 C28 1.536(3) . ?
C25 C27 1.543(3) . ?
C33 C34 1.457(3) . ?
C12 C11 1.534(3) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 C22 1.527(3) . ?
C21 C23 1.534(3) . ?
C21 C24 1.534(3) . ?
C8 C7 1.531(3) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7 C10 1.529(3) . ?
C7 C9 1.535(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C11 C14 1.528(3) . ?
C11 C13 1.535(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C31 C32 1.452(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C29 C30 1.461(4) . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N3 130.87(8) . . ?
N1 Ag1 N2 109.50(9) . . ?
N3 Ag1 N2 108.28(8) . . ?
N1 Ag1 O4 101.80(7) . . ?
N3 Ag1 O4 97.64(6) . . ?
N2 Ag1 O4 104.83(7) . . ?
C1 O1 B1 104.64(14) . . ?
C15 O3 B1 106.56(15) . . ?
C2 O2 B1 105.29(15) . . ?
C16 O4 B1 106.31(15) . . ?
C16 O4 Ag1 128.16(11) . . ?
B1 O4 Ag1 119.79(11) . . ?
C33 N3 Ag1 164.0(2) . . ?
C4 C5 C6 123.84(18) . . ?
C4 C5 H5 118.1 . . ?
C6 C5 H5 118.1 . . ?
O4 C16 C17 127.50(18) . . ?
O4 C16 C15 110.35(16) . . ?
C17 C16 C15 122.14(18) . . ?
C16 C17 C18 118.11(18) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C1 C6 C5 115.14(17) . . ?
C1 C6 C11 121.48(17) . . ?
C5 C6 C11 123.27(17) . . ?
O1 C1 C6 128.06(17) . . ?
O1 C1 C2 110.09(16) . . ?
C6 C1 C2 121.80(17) . . ?
O2 C2 C3 127.16(18) . . ?
O2 C2 C1 110.38(16) . . ?
C3 C2 C1 122.34(17) . . ?
O3 C15 C20 127.77(18) . . ?
O3 C15 C16 110.40(17) . . ?
C20 C15 C16 121.83(18) . . ?
C31 N2 Ag1 177.5(2) . . ?
C19 C18 C17 118.63(17) . . ?
C19 C18 C21 121.83(18) . . ?
C17 C18 C21 119.48(17) . . ?
C5 C4 C3 118.94(18) . . ?
C5 C4 C7 122.01(18) . . ?
C3 C4 C7 118.93(18) . . ?
C2 C3 C4 117.90(18) . . ?
C2 C3 H3 121.1 . . ?
C4 C3 H3 121.1 . . ?
C29 N1 Ag1 164.1(2) . . ?
C18 C19 C20 123.90(19) . . ?
C18 C19 H19 118.0 . . ?
C20 C19 H19 118.0 . . ?
C20 C25 C26 112.21(18) . . ?
C20 C25 C28 108.67(18) . . ?
C26 C25 C28 108.54(19) . . ?
C20 C25 C27 109.65(18) . . ?
C26 C25 C27 108.25(19) . . ?
C28 C25 C27 109.48(19) . . ?
N3 C33 C34 178.9(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C18 113.09(17) . . ?
C22 C21 C23 107.61(19) . . ?
C18 C21 C23 110.76(18) . . ?
C22 C21 C24 108.10(18) . . ?
C18 C21 C24 108.11(17) . . ?
C23 C21 C24 109.08(19) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C7 C10 109.48(19) . . ?
C8 C7 C9 107.4(2) . . ?
C10 C7 C9 108.8(2) . . ?
C8 C7 C4 109.03(17) . . ?
C10 C7 C4 110.09(19) . . ?
C9 C7 C4 111.96(18) . . ?
C15 C20 C19 115.37(18) . . ?
C15 C20 C25 121.05(18) . . ?
C19 C20 C25 123.59(18) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C14 C11 C6 112.45(16) . . ?
C14 C11 C12 108.50(18) . . ?
C6 C11 C12 109.53(17) . . ?
C14 C11 C13 107.82(17) . . ?
C6 C11 C13 108.64(16) . . ?
C12 C11 C13 109.87(18) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N2 C31 C32 178.5(3) . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 B1 O4 114.57(17) . . ?
O2 B1 O1 105.41(16) . . ?
O4 B1 O1 111.43(16) . . ?
O2 B1 O3 111.36(17) . . ?
O4 B1 O3 104.04(15) . . ?
O1 B1 O3 110.14(16) . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C29 C30 179.1(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
B1 O4 C16 C17 170.64(19) . . . . ?
Ag1 O4 C16 C17 18.0(3) . . . . ?
B1 O4 C16 C15 -8.3(2) . . . . ?
Ag1 O4 C16 C15 -160.97(12) . . . . ?
O4 C16 C17 C18 -176.99(18) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C4 C5 C6 C11 176.42(19) . . . . ?
B1 O1 C1 C6 -164.8(2) . . . . ?
B1 O1 C1 C2 12.8(2) . . . . ?
C5 C6 C1 O1 176.09(18) . . . . ?
C11 C6 C1 O1 -0.3(3) . . . . ?
C5 C6 C1 C2 -1.3(3) . . . . ?
C11 C6 C1 C2 -177.63(18) . . . . ?
B1 O2 C2 C3 163.8(2) . . . . ?
B1 O2 C2 C1 -12.3(2) . . . . ?
O1 C1 C2 O2 -0.6(2) . . . . ?
C6 C1 C2 O2 177.22(17) . . . . ?
O1 C1 C2 C3 -176.88(18) . . . . ?
C6 C1 C2 C3 0.9(3) . . . . ?
B1 O3 C15 C20 -168.5(2) . . . . ?
B1 O3 C15 C16 10.7(2) . . . . ?
O4 C16 C15 O3 -1.5(2) . . . . ?
C17 C16 C15 O3 179.46(17) . . . . ?
O4 C16 C15 C20 177.74(17) . . . . ?
C17 C16 C15 C20 -1.3(3) . . . . ?
C16 C17 C18 C19 -1.0(3) . . . . ?
C16 C17 C18 C21 -178.41(17) . . . . ?
C6 C5 C4 C3 1.4(3) . . . . ?
C6 C5 C4 C7 -174.64(19) . . . . ?
O2 C2 C3 C4 -175.01(18) . . . . ?
C1 C2 C3 C4 0.7(3) . . . . ?
C5 C4 C3 C2 -1.7(3) . . . . ?
C7 C4 C3 C2 174.41(19) . . . . ?
C17 C18 C19 C20 -0.5(3) . . . . ?
C21 C18 C19 C20 176.90(18) . . . . ?
C19 C18 C21 C22 15.9(3) . . . . ?
C17 C18 C21 C22 -166.76(19) . . . . ?
C19 C18 C21 C23 136.8(2) . . . . ?
C17 C18 C21 C23 -45.9(3) . . . . ?
C19 C18 C21 C24 -103.8(2) . . . . ?
C17 C18 C21 C24 73.6(2) . . . . ?
C5 C4 C7 C8 118.6(2) . . . . ?
C3 C4 C7 C8 -57.5(3) . . . . ?
C5 C4 C7 C10 -121.3(2) . . . . ?
C3 C4 C7 C10 62.7(3) . . . . ?
C5 C4 C7 C9 -0.1(3) . . . . ?
C3 C4 C7 C9 -176.2(2) . . . . ?
O3 C15 C20 C19 178.94(18) . . . . ?
C16 C15 C20 C19 -0.2(3) . . . . ?
O3 C15 C20 C25 -1.2(3) . . . . ?
C16 C15 C20 C25 179.71(18) . . . . ?
C18 C19 C20 C15 1.0(3) . . . . ?
C18 C19 C20 C25 -178.85(19) . . . . ?
C26 C25 C20 C15 177.62(19) . . . . ?
C28 C25 C20 C15 -62.3(2) . . . . ?
C27 C25 C20 C15 57.3(3) . . . . ?
C26 C25 C20 C19 -2.5(3) . . . . ?
C28 C25 C20 C19 117.5(2) . . . . ?
C27 C25 C20 C19 -122.8(2) . . . . ?
C1 C6 C11 C14 179.17(18) . . . . ?
C5 C6 C11 C14 3.1(3) . . . . ?
C1 C6 C11 C12 -60.1(2) . . . . ?
C5 C6 C11 C12 123.8(2) . . . . ?
C1 C6 C11 C13 59.9(2) . . . . ?
C5 C6 C11 C13 -116.1(2) . . . . ?
C2 O2 B1 O4 142.34(16) . . . . ?
C2 O2 B1 O1 19.5(2) . . . . ?
C2 O2 B1 O3 -99.94(18) . . . . ?
C16 O4 B1 O2 135.88(17) . . . . ?
Ag1 O4 B1 O2 -68.72(19) . . . . ?
C16 O4 B1 O1 -104.57(18) . . . . ?
Ag1 O4 B1 O1 50.84(19) . . . . ?
C16 O4 B1 O3 14.07(19) . . . . ?
Ag1 O4 B1 O3 169.48(10) . . . . ?
C1 O1 B1 O2 -19.8(2) . . . . ?
C1 O1 B1 O4 -144.63(16) . . . . ?
C1 O1 B1 O3 100.45(18) . . . . ?
C15 O3 B1 O2 -138.93(16) . . . . ?
C15 O3 B1 O4 -15.01(19) . . . . ?
C15 O3 B1 O1 104.51(17) . . . . ?

_refine_diff_density_max         0.405
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.058

_shelxl_version_number           2014-3


_chemical_properties_physical    ', Air-sensitive,Moisture-sensitive'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1544621'
_audit_update_record             
;
2017-04-18 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C109 H54 B2 Cl2 F48 N6 O6 Re2'
_chemical_formula_weight         2920.50

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   13.0148(3)
_cell_length_b                   15.8291(4)
_cell_length_c                   16.0675(5)
_cell_angle_alpha                117.480(3)
_cell_angle_beta                 96.950(2)
_cell_angle_gamma                104.506(2)
_cell_volume                     2733.04(16)
_cell_formula_units_Z            1
_cell_measurement_temperature    149.9(1)
_cell_measurement_reflns_used    19130
_cell_measurement_theta_min      3.2190
_cell_measurement_theta_max      69.670

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_F_000             1424
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    5.984
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.73377
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.

;
_diffrn_ambient_temperature      149.9(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_diffrn_measurement_method       mirror
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26530
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.225
_diffrn_reflns_theta_max         69.6294
_diffrn_reflns_theta_full        67.4579
_diffrn_measured_fraction_theta_max 0.6682
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.6682
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.6682
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_reflns_number_total             10132
_reflns_number_gt                9311
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0537P)²+4.6160P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10132
_refine_ls_number_parameters     798
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_gt           0.0400
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.1018
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
F7 F 0.9108(3) 0.9610(3) 0.2329(2) 0.0694(9) Uani 1 1 d . . . . .
F15 F 1.1313(3) 0.8182(3) -0.1016(3) 0.0929(14) Uani 1 1 d . . . . .
F21 F 1.6313(3) 0.8257(2) 0.1919(3) 0.0634(8) Uani 1 1 d . . . . .
F18 F 1.3826(4) 1.2655(5) 0.0456(6) 0.144(3) Uani 1 1 d . . . . .
F20 F 1.4850(4) 0.7794(3) 0.0858(3) 0.1007(16) Uani 1 1 d . . . . .
F12 F 1.3253(5) 0.8578(5) 0.4299(5) 0.147(3) Uani 1 1 d . . . . .
F24 F 1.8318(3) 1.1687(4) 0.2777(6) 0.140(3) Uani 1 1 d . . . . .
F23 F 1.7900(4) 1.2593(5) 0.3986(4) 0.140(2) Uani 1 1 d . . . . .
F22 F 1.7440(3) 1.2606(3) 0.2713(4) 0.0907(13) Uani 1 1 d . . . . .
F16 F 1.2911(8) 1.3263(4) 0.1325(4) 0.181(4) Uani 1 1 d . . . . .
F8 F 0.9458(3) 1.0649(3) 0.3824(3) 0.1083(18) Uani 1 1 d . . . . .
F14 F 1.0128(3) 0.8828(2) -0.1218(2) 0.0676(9) Uani 1 1 d . . . . .
F9 F 0.8837(3) 0.9074(4) 0.3283(4) 0.1093(17) Uani 1 1 d . . . . .
F4 F 1.5586(3) 1.3068(3) 0.6707(3) 0.0738(10) Uani 1 1 d . . . . .
F6 F 1.6755(2) 1.3678(3) 0.6160(2) 0.0658(8) Uani 1 1 d . . . . .
F5 F 1.6053(4) 1.4646(3) 0.7126(3) 0.0988(15) Uani 1 1 d . . . . .
F2 F 1.1785(4) 1.4027(4) 0.4729(5) 0.118(2) Uani 1 1 d . . . . .
F1 F 1.2799(4) 1.4633(3) 0.4137(4) 0.0954(14) Uani 1 1 d . . . . .
F13 F 1.0153(4) 0.8359(3) -0.0173(3) 0.0902(13) Uani 1 1 d . . . . .
F11 F 1.2967(6) 0.9627(5) 0.5505(4) 0.149(3) Uani 1 1 d . . . . .
F17 F 1.2200(4) 1.2297(4) -0.0145(4) 0.140(3) Uani 1 1 d . . . . .
F10 F 1.1739(4) 0.8303(5) 0.4636(5) 0.135(2) Uani 1 1 d . . . . .
F19 F 1.4775(5) 0.7952(3) 0.2221(5) 0.130(2) Uani 1 1 d . . . . .
C51 C 1.2837(3) 1.0927(3) 0.1881(3) 0.0308(8) Uani 1 1 d . . . . .
C61 C 1.4511(3) 1.0714(3) 0.2734(3) 0.0289(7) Uani 1 1 d . . . . .
C65 C 1.6458(3) 1.1186(3) 0.2765(3) 0.0363(9) Uani 1 1 d . . . . .
C53 C 1.1601(4) 0.9838(3) 0.0226(3) 0.0386(9) Uani 1 1 d . . . . .
C62 C 1.4493(3) 0.9719(3) 0.2353(3) 0.0312(8) Uani 1 1 d . . . . .
H62 H 1.3833 0.9209 0.2195 0.037 Uiso 1 1 calc R U . . .
C56 C 1.3083(3) 1.1707(3) 0.1671(3) 0.0341(8) Uani 1 1 d . . . . .
H56 H 1.3592 1.2342 0.2143 0.041 Uiso 1 1 calc R U . . .
C66 C 1.5523(3) 1.1434(3) 0.2919(3) 0.0328(8) Uani 1 1 d . . . . .
H66 H 1.5569 1.2104 0.3155 0.039 Uiso 1 1 calc R U . . .
C43 C 1.0688(3) 0.9784(3) 0.3364(3) 0.0334(8) Uani 1 1 d . . . . .
C46 C 1.2860(3) 0.9901(3) 0.3713(3) 0.0329(8) Uani 1 1 d . . . . .
H46 H 1.3591 0.9942 0.3852 0.040 Uiso 1 1 calc R U . . .
C63 C 1.5429(3) 0.9463(3) 0.2200(3) 0.0346(8) Uani 1 1 d . . . . .
C41 C 1.2550(3) 1.0350(3) 0.3199(3) 0.0298(8) Uani 1 1 d . . . . .
C47 C 0.9527(4) 0.9779(4) 0.3205(3) 0.0448(10) Uani 1 1 d . . . . .
C54 C 1.1845(4) 1.0625(3) 0.0041(3) 0.0407(10) Uani 1 1 d . . . . .
H54 H 1.1520 1.0529 -0.0559 0.049 Uiso 1 1 calc R U . . .
C58 C 1.2853(4) 1.2432(4) 0.0602(4) 0.0523(12) Uani 1 1 d . . . . .
C52 C 1.2092(3) 0.9990(3) 0.1123(3) 0.0343(8) Uani 1 1 d . . . . .
H52 H 1.1917 0.9444 0.1224 0.041 Uiso 1 1 calc R U . . .
C42 C 1.1441(3) 1.0275(3) 0.3038(3) 0.0318(8) Uani 1 1 d . . . . .
H42 H 1.1195 1.0563 0.2700 0.038 Uiso 1 1 calc R U . . .
C44 C 1.1021(4) 0.9330(3) 0.3854(3) 0.0374(9) Uani 1 1 d . . . . .
H44 H 1.0523 0.8990 0.4062 0.045 Uiso 1 1 calc R U . . .
C45 C 1.2114(4) 0.9396(3) 0.4026(3) 0.0368(9) Uani 1 1 d . . . . .
C67 C 1.5343(4) 0.8378(4) 0.1808(4) 0.0485(11) Uani 1 1 d . . . . .
C55 C 1.2588(4) 1.1560(3) 0.0773(3) 0.0392(9) Uani 1 1 d . . . . .
C48 C 1.2510(5) 0.8938(4) 0.4576(4) 0.0556(13) Uani 1 1 d . . . . .
C64 C 1.6425(3) 1.0189(3) 0.2403(3) 0.0364(9) Uani 1 1 d . . . . .
H64 H 1.7051 1.0018 0.2301 0.044 Uiso 1 1 calc R U . . .
C57 C 1.0803(5) 0.8807(4) -0.0544(4) 0.0532(12) Uani 1 1 d . . . . .
C31 C 1.3787(3) 1.2192(3) 0.3872(3) 0.0305(8) Uani 1 1 d . . . . .
C32 C 1.3222(3) 1.2859(3) 0.3964(3) 0.0341(8) Uani 1 1 d . . . . .
H32 H 1.2645 1.2673 0.3441 0.041 Uiso 1 1 calc R U . . .
C33 C 1.3495(4) 1.3793(3) 0.4816(3) 0.0400(9) Uani 1 1 d . . . . .
C34 C 1.4346(4) 1.4105(3) 0.5619(3) 0.0395(9) Uani 1 1 d . . . . .
H34 H 1.4537 1.4734 0.6183 0.047 Uiso 1 1 calc R U . . .
C35 C 1.4900(4) 1.3443(3) 0.5548(3) 0.0369(9) Uani 1 1 d . . . . .
C36 C 1.4624(3) 1.2510(3) 0.4695(3) 0.0323(8) Uani 1 1 d . . . . .
H36 H 1.5011 1.2083 0.4671 0.039 Uiso 1 1 calc R U . . .
C37 C 1.2858(5) 1.4471(4) 0.4859(4) 0.0562(13) Uani 1 1 d . . . . .
C38 C 1.5811(4) 1.3724(3) 0.6395(3) 0.0457(10) Uani 1 1 d . . . . .
C68 C 1.7515(4) 1.2000(4) 0.3030(4) 0.0501(11) Uani 1 1 d . . . . .
B1 B 1.3424(4) 1.1045(3) 0.2909(3) 0.0311(9) Uani 1 1 d . . . . .
Re1 Re 0.24957(2) 0.54134(2) 0.85793(2) 0.03480(8) Uani 1 1 d . . . . .
O22 O 0.4219(3) 0.5555(3) 1.0171(3) 0.0626(10) Uani 1 1 d . . . . .
O23 O 0.2445(3) 0.7453(2) 1.0158(2) 0.0480(8) Uani 1 1 d . . . . .
O21 O 0.4257(3) 0.6536(3) 0.7983(3) 0.0731(11) Uani 1 1 d . . . . .
N3 N 0.1123(3) 0.4387(2) 0.8779(2) 0.0347(7) Uani 1 1 d . . . . .
N2 N 0.2382(3) 0.3964(3) 0.7352(2) 0.0351(7) Uani 1 1 d . . . . .
N1 N 0.1237(3) 0.5124(2) 0.7368(2) 0.0316(7) Uani 1 1 d . . . . .
C18 C -0.1225(4) 0.5289(4) 0.8810(3) 0.0489(11) Uani 1 1 d . . . . .
H18 H -0.1364 0.5871 0.8903 0.059 Uiso 1 1 calc R U . . .
C19 C -0.0162(4) 0.5285(3) 0.8880(3) 0.0396(9) Uani 1 1 d . . . . .
H19 H 0.0410 0.5861 0.9021 0.048 Uiso 1 1 calc R U . . .
C6 C 0.0758(4) 0.5791(3) 0.7389(3) 0.0389(9) Uani 1 1 d . . . . .
H6 H 0.1034 0.6449 0.7925 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3077(4) 0.3459(3) 0.7353(3) 0.0413(9) Uani 1 1 d . . . . .
H11 H 0.3649 0.3739 0.7913 0.050 Uiso 1 1 calc R U . . .
C2 C 0.0873(3) 0.4182(3) 0.6560(3) 0.0322(8) Uani 1 1 d . . . . .
C23 C 0.2463(4) 0.6688(3) 0.9569(3) 0.0395(9) Uani 1 1 d . . . . .
C17 C -0.2101(4) 0.4434(5) 0.8600(4) 0.0594(14) Uani 1 1 d . . . . .
H17 H -0.2817 0.4444 0.8540 0.071 Uiso 1 1 calc R U . . .
C20 C 0.0061(4) 0.4410(3) 0.8740(3) 0.0353(9) Uani 1 1 d . . . . .
C22 C 0.3597(4) 0.5518(3) 0.9584(3) 0.0475(11) Uani 1 1 d . . . . .
C9 C 0.2126(4) 0.2125(3) 0.5736(3) 0.0452(11) Uani 1 1 d . . . . .
H9 H 0.2036 0.1505 0.5193 0.054 Uiso 1 1 calc R U . . .
C3 C -0.0022(4) 0.3887(3) 0.5808(3) 0.0434(10) Uani 1 1 d . . . . .
H3 H -0.0279 0.3231 0.5270 0.052 Uiso 1 1 calc R U . . .
C7 C 0.1549(3) 0.3553(3) 0.6536(3) 0.0331(8) Uani 1 1 d . . . . .
C5 C -0.0121(4) 0.5541(4) 0.6651(4) 0.0487(11) Uani 1 1 d . . . . .
H5 H -0.0432 0.6021 0.6686 0.058 Uiso 1 1 calc R U . . .
C15 C -0.0821(4) 0.3556(4) 0.8572(3) 0.0449(10) Uani 1 1 d . . . . .
C16 C -0.1903(4) 0.3589(4) 0.8484(4) 0.0554(13) Uani 1 1 d . . . . .
H16 H -0.2488 0.3023 0.8345 0.067 Uiso 1 1 calc R U . . .
C4 C -0.0536(4) 0.4565(4) 0.5855(4) 0.0513(12) Uani 1 1 d . . . . .
H4 H -0.1151 0.4368 0.5358 0.062 Uiso 1 1 calc R U . . .
C10 C 0.2974(4) 0.2543(3) 0.6557(3) 0.0431(10) Uani 1 1 d . . . . .
H10 H 0.3470 0.2216 0.6578 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0576(5) 0.2728(4) 0.8529(3) 0.0519(12) Uani 1 1 d . . . . .
H14 H -0.1139 0.2156 0.8408 0.062 Uiso 1 1 calc R U . . .
C21 C 0.3620(4) 0.6140(4) 0.8236(4) 0.0497(11) Uani 1 1 d . . . . .
C12 C 0.1304(4) 0.3599(3) 0.8782(3) 0.0419(10) Uani 1 1 d . . . . .
H12 H 0.2026 0.3606 0.8867 0.050 Uiso 1 1 calc R U . . .
C13 C 0.0484(5) 0.2763(4) 0.8666(3) 0.0515(12) Uani 1 1 d . . . . .
H13 H 0.0663 0.2236 0.8682 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1403(4) 0.2629(3) 0.5719(3) 0.0416(10) Uani 1 1 d . . . . .
H8 H 0.0824 0.2352 0.5164 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5393(12) 0.9841(11) 0.9863(10) 0.074(3) Uiso 0.5 1 d . . P . .
Cl1 Cl 0.5728(4) 1.0988(2) 1.0341(2) 0.194(2) Uani 1 1 d . . . . .
F3 F 1.3494(10) 1.5487(5) 0.5484(8) 0.086(5) Uani 0.527(18) 1 d . . P A 1
F3A F 1.2836(11) 1.5090(9) 0.5785(6) 0.077(5) Uani 0.473(18) 1 d . . 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
F7 C47 1.321(6) . ?
F15 C57 1.324(6) . ?
F21 C67 1.327(5) . ?
F18 C58 1.307(7) . ?
F20 C67 1.326(7) . ?
F12 C48 1.266(6) . ?
F24 C68 1.296(7) . ?
F23 C68 1.319(7) . ?
F22 C68 1.295(6) . ?
F16 C58 1.267(7) . ?
F8 C47 1.310(6) . ?
F14 C57 1.328(6) . ?
F9 C47 1.312(6) . ?
F4 C38 1.333(6) . ?
F6 C38 1.338(6) . ?
F5 C38 1.306(6) . ?
F2 C37 1.337(8) . ?
F1 C37 1.297(7) . ?
F13 C57 1.338(7) . ?
F11 C48 1.315(8) . ?
F17 C58 1.277(6) . ?
F10 C48 1.278(7) . ?
F19 C67 1.313(6) . ?
C51 C52 1.397(6) . ?
C51 C56 1.398(6) . ?
C51 B1 1.639(6) . ?
C61 C62 1.394(5) . ?
C61 C66 1.401(6) . ?
C61 B1 1.639(6) . ?
C65 C66 1.385(6) . ?
C65 C64 1.394(6) . ?
C65 C68 1.483(6) . ?
C53 C54 1.382(6) . ?
C53 C52 1.387(6) . ?
C53 C57 1.500(7) . ?
C62 C63 1.392(6) . ?
C62 H62 0.9300 . ?
C56 C55 1.393(6) . ?
C56 H56 0.9300 . ?
C66 H66 0.9300 . ?
C43 C44 1.385(6) . ?
C43 C42 1.399(6) . ?
C43 C47 1.499(6) . ?
C46 C45 1.389(6) . ?
C46 C41 1.399(5) . ?
C46 H46 0.9300 . ?
C63 C64 1.383(6) . ?
C63 C67 1.498(6) . ?
C41 C42 1.400(6) . ?
C41 B1 1.641(6) . ?
C54 C55 1.382(6) . ?
C54 H54 0.9300 . ?
C58 C55 1.494(6) . ?
C52 H52 0.9300 . ?
C42 H42 0.9300 . ?
C44 C45 1.384(6) . ?
C44 H44 0.9300 . ?
C45 C48 1.498(6) . ?
C64 H64 0.9300 . ?
C31 C32 1.396(5) . ?
C31 C36 1.396(6) . ?
C31 B1 1.647(6) . ?
C32 C33 1.392(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.388(6) . ?
C33 C37 1.494(6) . ?
C34 C35 1.385(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.391(6) . ?
C35 C38 1.498(6) . ?
C36 H36 0.9300 . ?
C37 F3A 1.361(9) . ?
C37 F3 1.386(10) . ?
Re1 C23 1.924(4) . ?
Re1 C21 1.925(6) . ?
Re1 C22 1.939(5) . ?
Re1 N1 2.171(3) . ?
Re1 N2 2.181(3) . ?
Re1 N3 2.257(4) . ?
O22 C22 1.136(6) . ?
O23 C23 1.151(5) . ?
O21 C21 1.141(7) . ?
N3 C12 1.328(5) . ?
N3 C20 1.387(6) . ?
N2 C11 1.349(5) . ?
N2 C7 1.354(5) . ?
N1 C6 1.344(5) . ?
N1 C2 1.358(5) . ?
C18 C19 1.377(6) . ?
C18 C17 1.400(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.408(6) . ?
C19 H19 0.9300 . ?
C6 C5 1.372(7) . ?
C6 H6 0.9300 . ?
C11 C10 1.380(6) . ?
C11 H11 0.9300 . ?
C2 C3 1.377(6) . ?
C2 C7 1.477(6) . ?
C17 C16 1.358(9) . ?
C17 H17 0.9300 . ?
C20 C15 1.424(6) . ?
C9 C10 1.368(7) . ?
C9 C8 1.384(7) . ?
C9 H9 0.9300 . ?
C3 C4 1.379(7) . ?
C3 H3 0.9300 . ?
C7 C8 1.388(6) . ?
C5 C4 1.380(7) . ?
C5 H5 0.9300 . ?
C15 C14 1.399(7) . ?
C15 C16 1.415(7) . ?
C16 H16 0.9300 . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C14 C13 1.353(8) . ?
C14 H14 0.9300 . ?
C12 C13 1.394(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C8 H8 0.9300 . ?
C70 C70 1.29(3) 2_677 ?
C70 Cl1 1.521(14) . ?
C70 Cl1 1.577(15) 2_677 ?
Cl1 C70 1.577(15) 2_677 ?

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
C52 C51 C56 115.6(4) . . ?
C52 C51 B1 120.4(3) . . ?
C56 C51 B1 123.9(4) . . ?
C62 C61 C66 115.6(3) . . ?
C62 C61 B1 123.8(3) . . ?
C66 C61 B1 120.5(3) . . ?
C66 C65 C64 120.7(4) . . ?
C66 C65 C68 119.4(4) . . ?
C64 C65 C68 119.8(4) . . ?
C54 C53 C52 120.6(4) . . ?
C54 C53 C57 120.2(4) . . ?
C52 C53 C57 119.2(4) . . ?
C63 C62 C61 122.3(4) . . ?
C63 C62 H62 118.9 . . ?
C61 C62 H62 118.9 . . ?
C55 C56 C51 121.8(4) . . ?
C55 C56 H56 119.1 . . ?
C51 C56 H56 119.1 . . ?
C65 C66 C61 122.5(4) . . ?
C65 C66 H66 118.7 . . ?
C61 C66 H66 118.7 . . ?
C44 C43 C42 120.2(4) . . ?
C44 C43 C47 120.2(4) . . ?
C42 C43 C47 119.5(4) . . ?
C45 C46 C41 122.5(4) . . ?
C45 C46 H46 118.8 . . ?
C41 C46 H46 118.8 . . ?
C64 C63 C62 121.1(4) . . ?
C64 C63 C67 120.1(4) . . ?
C62 C63 C67 118.8(4) . . ?
C46 C41 C42 115.3(4) . . ?
C46 C41 B1 124.0(3) . . ?
C42 C41 B1 120.3(3) . . ?
F8 C47 F9 107.1(5) . . ?
F8 C47 F7 105.8(5) . . ?
F9 C47 F7 105.2(4) . . ?
F8 C47 C43 112.0(4) . . ?
F9 C47 C43 113.2(4) . . ?
F7 C47 C43 113.0(4) . . ?
C53 C54 C55 118.1(4) . . ?
C53 C54 H54 121.0 . . ?
C55 C54 H54 121.0 . . ?
F16 C58 F17 107.3(6) . . ?
F16 C58 F18 102.5(7) . . ?
F17 C58 F18 103.6(5) . . ?
F16 C58 C55 113.8(4) . . ?
F17 C58 C55 115.2(5) . . ?
F18 C58 C55 113.1(4) . . ?
C53 C52 C51 122.8(4) . . ?
C53 C52 H52 118.6 . . ?
C51 C52 H52 118.6 . . ?
C43 C42 C41 122.7(4) . . ?
C43 C42 H42 118.6 . . ?
C41 C42 H42 118.6 . . ?
C45 C44 C43 118.3(4) . . ?
C45 C44 H44 120.9 . . ?
C43 C44 H44 120.9 . . ?
C44 C45 C46 121.0(4) . . ?
C44 C45 C48 119.7(4) . . ?
C46 C45 C48 119.2(4) . . ?
F19 C67 F20 105.7(5) . . ?
F19 C67 F21 105.9(4) . . ?
F20 C67 F21 105.0(4) . . ?
F19 C67 C63 113.0(4) . . ?
F20 C67 C63 112.9(4) . . ?
F21 C67 C63 113.6(4) . . ?
C54 C55 C56 121.2(4) . . ?
C54 C55 C58 119.4(4) . . ?
C56 C55 C58 119.4(4) . . ?
F12 C48 F10 111.3(5) . . ?
F12 C48 F11 104.5(6) . . ?
F10 C48 F11 100.6(6) . . ?
F12 C48 C45 114.1(4) . . ?
F10 C48 C45 114.3(5) . . ?
F11 C48 C45 110.8(5) . . ?
C63 C64 C65 117.7(4) . . ?
C63 C64 H64 121.2 . . ?
C65 C64 H64 121.2 . . ?
F15 C57 F14 106.4(4) . . ?
F15 C57 F13 106.5(5) . . ?
F14 C57 F13 105.9(5) . . ?
F15 C57 C53 112.1(4) . . ?
F14 C57 C53 113.2(4) . . ?
F13 C57 C53 112.3(4) . . ?
C32 C31 C36 115.8(4) . . ?
C32 C31 B1 123.2(3) . . ?
C36 C31 B1 120.7(3) . . ?
C33 C32 C31 122.0(4) . . ?
C33 C32 H32 119.0 . . ?
C31 C32 H32 119.0 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 C37 119.7(4) . . ?
C32 C33 C37 119.0(4) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 H34 121.2 . . ?
C33 C34 H34 121.2 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 C38 120.2(4) . . ?
C36 C35 C38 118.9(4) . . ?
C35 C36 C31 122.5(4) . . ?
C35 C36 H36 118.8 . . ?
C31 C36 H36 118.8 . . ?
F1 C37 F2 100.0(5) . . ?
F1 C37 F3A 128.2(7) . . ?
F2 C37 F3A 83.5(7) . . ?
F1 C37 F3 89.0(7) . . ?
F2 C37 F3 127.0(7) . . ?
F1 C37 C33 113.9(4) . . ?
F2 C37 C33 111.6(5) . . ?
F3A C37 C33 112.3(5) . . ?
F3 C37 C33 111.7(5) . . ?
F5 C38 F4 109.5(4) . . ?
F5 C38 F6 105.7(4) . . ?
F4 C38 F6 103.4(4) . . ?
F5 C38 C35 113.3(4) . . ?
F4 C38 C35 111.7(4) . . ?
F6 C38 C35 112.6(4) . . ?
F22 C68 F24 107.7(5) . . ?
F22 C68 F23 104.9(5) . . ?
F24 C68 F23 103.2(6) . . ?
F22 C68 C65 114.3(4) . . ?
F24 C68 C65 115.0(5) . . ?
F23 C68 C65 110.6(4) . . ?
C51 B1 C61 105.6(3) . . ?
C51 B1 C41 110.5(3) . . ?
C61 B1 C41 113.4(3) . . ?
C51 B1 C31 114.8(3) . . ?
C61 B1 C31 110.3(3) . . ?
C41 B1 C31 102.5(3) . . ?
C23 Re1 C21 89.4(2) . . ?
C23 Re1 C22 86.52(18) . . ?
C21 Re1 C22 91.2(2) . . ?
C23 Re1 N1 99.29(15) . . ?
C21 Re1 N1 90.78(18) . . ?
C22 Re1 N1 173.88(15) . . ?
C23 Re1 N2 173.74(15) . . ?
C21 Re1 N2 91.13(17) . . ?
C22 Re1 N2 99.70(16) . . ?
N1 Re1 N2 74.47(13) . . ?
C23 Re1 N3 97.49(16) . . ?
C21 Re1 N3 172.42(16) . . ?
C22 Re1 N3 92.33(19) . . ?
N1 Re1 N3 85.02(13) . . ?
N2 Re1 N3 81.68(13) . . ?
C12 N3 C20 117.0(4) . . ?
C12 N3 Re1 116.3(3) . . ?
C20 N3 Re1 125.9(3) . . ?
C11 N2 C7 118.5(4) . . ?
C11 N2 Re1 124.8(3) . . ?
C7 N2 Re1 116.7(3) . . ?
C6 N1 C2 118.5(3) . . ?
C6 N1 Re1 124.4(3) . . ?
C2 N1 Re1 117.0(3) . . ?
C19 C18 C17 121.2(5) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C18 C19 C20 120.1(5) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
N1 C6 C5 122.6(4) . . ?
N1 C6 H6 118.7 . . ?
C5 C6 H6 118.7 . . ?
N2 C11 C10 122.7(4) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
N1 C2 C3 121.0(4) . . ?
N1 C2 C7 114.8(3) . . ?
C3 C2 C7 124.1(4) . . ?
O23 C23 Re1 179.6(4) . . ?
C16 C17 C18 119.8(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N3 C20 C19 120.5(4) . . ?
N3 C20 C15 120.7(4) . . ?
C19 C20 C15 118.8(4) . . ?
O22 C22 Re1 177.8(5) . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C2 C3 C4 120.0(4) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
N2 C7 C8 121.1(4) . . ?
N2 C7 C2 115.6(3) . . ?
C8 C7 C2 123.2(4) . . ?
C6 C5 C4 118.9(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C14 C15 C16 122.5(5) . . ?
C14 C15 C20 118.5(5) . . ?
C16 C15 C20 118.9(5) . . ?
C17 C16 C15 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
C9 C10 C11 118.7(4) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C13 C14 C15 119.7(5) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
O21 C21 Re1 176.5(5) . . ?
N3 C12 C13 124.4(5) . . ?
N3 C12 H12 117.8 . . ?
C13 C12 H12 117.8 . . ?
C14 C13 C12 119.0(4) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C9 C8 C7 119.4(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C70 C70 Cl1 67.7(12) 2_677 . ?
C70 C70 Cl1 63.2(12) 2_677 2_677 ?
Cl1 C70 Cl1 130.9(9) . 2_677 ?
C70 Cl1 C70 49.1(9) . 2_677 ?

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
C66 C61 C62 C63 2.3(5) . . . . ?
B1 C61 C62 C63 178.9(3) . . . . ?
C52 C51 C56 C55 1.9(6) . . . . ?
B1 C51 C56 C55 177.8(4) . . . . ?
C64 C65 C66 C61 0.7(6) . . . . ?
C68 C65 C66 C61 -176.6(4) . . . . ?
C62 C61 C66 C65 -2.0(6) . . . . ?
B1 C61 C66 C65 -178.7(4) . . . . ?
C61 C62 C63 C64 -1.4(6) . . . . ?
C61 C62 C63 C67 178.7(4) . . . . ?
C45 C46 C41 C42 1.3(6) . . . . ?
C45 C46 C41 B1 173.9(4) . . . . ?
C44 C43 C47 F8 101.3(5) . . . . ?
C42 C43 C47 F8 -77.0(6) . . . . ?
C44 C43 C47 F9 -20.0(6) . . . . ?
C42 C43 C47 F9 161.7(4) . . . . ?
C44 C43 C47 F7 -139.4(4) . . . . ?
C42 C43 C47 F7 42.3(6) . . . . ?
C52 C53 C54 C55 -0.1(6) . . . . ?
C57 C53 C54 C55 -179.8(4) . . . . ?
C54 C53 C52 C51 0.7(6) . . . . ?
C57 C53 C52 C51 -179.5(4) . . . . ?
C56 C51 C52 C53 -1.6(6) . . . . ?
B1 C51 C52 C53 -177.7(4) . . . . ?
C44 C43 C42 C41 -1.2(6) . . . . ?
C47 C43 C42 C41 177.1(4) . . . . ?
C46 C41 C42 C43 -0.2(6) . . . . ?
B1 C41 C42 C43 -173.0(3) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C47 C43 C44 C45 -176.9(4) . . . . ?
C43 C44 C45 C46 -0.2(6) . . . . ?
C43 C44 C45 C48 178.4(4) . . . . ?
C41 C46 C45 C44 -1.2(6) . . . . ?
C41 C46 C45 C48 -179.8(4) . . . . ?
C64 C63 C67 F19 136.8(5) . . . . ?
C62 C63 C67 F19 -43.2(7) . . . . ?
C64 C63 C67 F20 -103.3(5) . . . . ?
C62 C63 C67 F20 76.7(5) . . . . ?
C64 C63 C67 F21 16.1(6) . . . . ?
C62 C63 C67 F21 -163.9(4) . . . . ?
C53 C54 C55 C56 0.4(6) . . . . ?
C53 C54 C55 C58 -178.8(4) . . . . ?
C51 C56 C55 C54 -1.4(6) . . . . ?
C51 C56 C55 C58 177.8(4) . . . . ?
F16 C58 C55 C54 138.2(6) . . . . ?
F17 C58 C55 C54 13.6(8) . . . . ?
F18 C58 C55 C54 -105.3(6) . . . . ?
F16 C58 C55 C56 -41.1(8) . . . . ?
F17 C58 C55 C56 -165.6(6) . . . . ?
F18 C58 C55 C56 75.4(7) . . . . ?
C44 C45 C48 F12 146.2(6) . . . . ?
C46 C45 C48 F12 -35.2(8) . . . . ?
C44 C45 C48 F10 16.5(7) . . . . ?
C46 C45 C48 F10 -164.9(5) . . . . ?
C44 C45 C48 F11 -96.2(6) . . . . ?
C46 C45 C48 F11 82.4(6) . . . . ?
C62 C63 C64 C65 0.0(6) . . . . ?
C67 C63 C64 C65 179.9(4) . . . . ?
C66 C65 C64 C63 0.4(6) . . . . ?
C68 C65 C64 C63 177.6(4) . . . . ?
C54 C53 C57 F15 98.9(5) . . . . ?
C52 C53 C57 F15 -80.9(6) . . . . ?
C54 C53 C57 F14 -21.4(7) . . . . ?
C52 C53 C57 F14 158.8(4) . . . . ?
C54 C53 C57 F13 -141.2(5) . . . . ?
C52 C53 C57 F13 39.0(6) . . . . ?
C36 C31 C32 C33 1.5(6) . . . . ?
B1 C31 C32 C33 175.0(4) . . . . ?
C31 C32 C33 C34 -0.2(7) . . . . ?
C31 C32 C33 C37 179.5(4) . . . . ?
C32 C33 C34 C35 -1.2(7) . . . . ?
C37 C33 C34 C35 179.0(4) . . . . ?
C33 C34 C35 C36 1.3(7) . . . . ?
C33 C34 C35 C38 -178.8(4) . . . . ?
C34 C35 C36 C31 0.1(6) . . . . ?
C38 C35 C36 C31 -179.9(4) . . . . ?
C32 C31 C36 C35 -1.5(6) . . . . ?
B1 C31 C36 C35 -175.1(4) . . . . ?
C34 C33 C37 F1 127.8(5) . . . . ?
C32 C33 C37 F1 -51.9(7) . . . . ?
C34 C33 C37 F2 -119.8(5) . . . . ?
C32 C33 C37 F2 60.4(6) . . . . ?
C34 C33 C37 F3A -28.0(10) . . . . ?
C32 C33 C37 F3A 152.2(9) . . . . ?
C34 C33 C37 F3 28.9(10) . . . . ?
C32 C33 C37 F3 -150.9(8) . . . . ?
C34 C35 C38 F5 -5.0(7) . . . . ?
C36 C35 C38 F5 175.0(5) . . . . ?
C34 C35 C38 F4 119.3(5) . . . . ?
C36 C35 C38 F4 -60.7(6) . . . . ?
C34 C35 C38 F6 -124.9(5) . . . . ?
C36 C35 C38 F6 55.1(5) . . . . ?
C66 C65 C68 F22 -48.5(7) . . . . ?
C64 C65 C68 F22 134.2(5) . . . . ?
C66 C65 C68 F24 -173.9(5) . . . . ?
C64 C65 C68 F24 8.8(7) . . . . ?
C66 C65 C68 F23 69.7(6) . . . . ?
C64 C65 C68 F23 -107.6(6) . . . . ?
C52 C51 B1 C61 85.6(4) . . . . ?
C56 C51 B1 C61 -90.1(4) . . . . ?
C52 C51 B1 C41 -37.4(5) . . . . ?
C56 C51 B1 C41 146.9(4) . . . . ?
C52 C51 B1 C31 -152.7(3) . . . . ?
C56 C51 B1 C31 31.6(5) . . . . ?
C62 C61 B1 C51 -88.5(4) . . . . ?
C66 C61 B1 C51 88.0(4) . . . . ?
C62 C61 B1 C41 32.6(5) . . . . ?
C66 C61 B1 C41 -150.9(3) . . . . ?
C62 C61 B1 C31 147.0(4) . . . . ?
C66 C61 B1 C31 -36.6(5) . . . . ?
C46 C41 B1 C51 148.8(4) . . . . ?
C42 C41 B1 C51 -39.0(5) . . . . ?
C46 C41 B1 C61 30.5(5) . . . . ?
C42 C41 B1 C61 -157.3(3) . . . . ?
C46 C41 B1 C31 -88.4(4) . . . . ?
C42 C41 B1 C31 83.8(4) . . . . ?
C32 C31 B1 C51 30.6(5) . . . . ?
C36 C31 B1 C51 -156.3(4) . . . . ?
C32 C31 B1 C61 149.7(4) . . . . ?
C36 C31 B1 C61 -37.2(5) . . . . ?
C32 C31 B1 C41 -89.2(4) . . . . ?
C36 C31 B1 C41 83.9(4) . . . . ?
C17 C18 C19 C20 0.0(7) . . . . ?
C2 N1 C6 C5 3.6(6) . . . . ?
Re1 N1 C6 C5 -172.4(4) . . . . ?
C7 N2 C11 C10 0.1(7) . . . . ?
Re1 N2 C11 C10 -179.9(3) . . . . ?
C6 N1 C2 C3 -5.0(6) . . . . ?
Re1 N1 C2 C3 171.4(3) . . . . ?
C6 N1 C2 C7 171.3(4) . . . . ?
Re1 N1 C2 C7 -12.3(4) . . . . ?
C19 C18 C17 C16 1.5(7) . . . . ?
C12 N3 C20 C19 170.5(4) . . . . ?
Re1 N3 C20 C19 -20.6(5) . . . . ?
C12 N3 C20 C15 -8.7(5) . . . . ?
Re1 N3 C20 C15 160.2(3) . . . . ?
C18 C19 C20 N3 177.9(4) . . . . ?
C18 C19 C20 C15 -2.9(6) . . . . ?
N1 C2 C3 C4 2.4(7) . . . . ?
C7 C2 C3 C4 -173.5(4) . . . . ?
C11 N2 C7 C8 0.4(6) . . . . ?
Re1 N2 C7 C8 -179.6(3) . . . . ?
C11 N2 C7 C2 -175.5(4) . . . . ?
Re1 N2 C7 C2 4.5(5) . . . . ?
N1 C2 C7 N2 5.1(5) . . . . ?
C3 C2 C7 N2 -178.8(4) . . . . ?
N1 C2 C7 C8 -170.7(4) . . . . ?
C3 C2 C7 C8 5.4(7) . . . . ?
N1 C6 C5 C4 0.3(8) . . . . ?
N3 C20 C15 C14 5.4(6) . . . . ?
C19 C20 C15 C14 -173.8(4) . . . . ?
N3 C20 C15 C16 -176.5(4) . . . . ?
C19 C20 C15 C16 4.3(6) . . . . ?
C18 C17 C16 C15 0.0(7) . . . . ?
C14 C15 C16 C17 175.1(5) . . . . ?
C20 C15 C16 C17 -2.9(7) . . . . ?
C2 C3 C4 C5 1.5(8) . . . . ?
C6 C5 C4 C3 -2.8(8) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
N2 C11 C10 C9 -0.6(7) . . . . ?
C16 C15 C14 C13 -176.8(4) . . . . ?
C20 C15 C14 C13 1.2(7) . . . . ?
C20 N3 C12 C13 5.7(6) . . . . ?
Re1 N3 C12 C13 -164.3(3) . . . . ?
C15 C14 C13 C12 -4.2(7) . . . . ?
N3 C12 C13 C14 0.7(7) . . . . ?
C10 C9 C8 C7 -0.1(7) . . . . ?
N2 C7 C8 C9 -0.4(6) . . . . ?
C2 C7 C8 C9 175.2(4) . . . . ?
Cl1 C70 Cl1 C70 -0.002(3) 2_677 . . 2_677 ?

_refine_diff_density_max         1.533
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.093

_shelxl_version_number           2014-3

