#------------------------------------------------------------------------------
#$Date: 2017-02-23 02:31:51 +0200 (Thu, 23 Feb 2017) $
#$Revision: 192459 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/52/4345247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4345247
loop_
_publ_author_name
'Chakraborty, Indranil'
'Jimenez, Jorge'
'Sameera, W. M. C.'
'Kato, Masako'
'Mascharak, Pradip K.'
_publ_section_title
;
 Luminescent Re(I) Carbonyl Complexes as Trackable PhotoCORMs for CO
 delivery to Cellular Targets
;
_journal_name_full               'Inorganic Chemistry'
_journal_paper_doi               10.1021/acs.inorgchem.6b02999
_journal_year                    2017
_chemical_formula_sum            'C35 H25 Cl2 F3 N2 O6 P Re S'
_chemical_formula_weight         946.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.02
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.8378(5)
_cell_length_b                   15.0784(6)
_cell_length_c                   16.9677(6)
_cell_measurement_reflns_used    7371
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.57
_cell_volume                     3543.6(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18990
_diffrn_reflns_theta_full        24.09
_diffrn_reflns_theta_max         24.09
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    3.748
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.351
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         5616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0326
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                4774
_reflns_number_total             5616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02999_si_002.cif
_cod_data_source_block           xsc1630_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4345247
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Re1 Re 0.704794(13) 0.315294(12) 0.726217(12) 0.04002(10) Uani 1 1 d .
P P 0.86650(9) 0.28511(8) 0.71556(8) 0.0410(3) Uani 1 1 d .
Cl2 Cl 0.32921(15) 0.1238(2) 0.32005(14) 0.1356(10) Uani 1 1 d .
Cl1 Cl 0.16472(14) 0.08949(17) 0.17035(13) 0.1131(7) Uani 1 1 d .
S S 0.38800(14) 0.16565(11) 0.63296(11) 0.0764(5) Uani 1 1 d .
F1 F 0.3898(4) -0.0052(3) 0.6304(4) 0.157(2) Uani 1 1 d .
F2 F 0.3387(8) 0.0551(5) 0.5124(5) 0.264(5) Uani 1 1 d .
F3 F 0.4849(6) 0.0543(4) 0.5821(5) 0.195(3) Uani 1 1 d .
O2 O 0.7934(4) 0.3731(4) 0.9105(3) 0.1088(19) Uani 1 1 d .
N1 N 0.6399(3) 0.2971(2) 0.5896(2) 0.0404(9) Uani 1 1 d .
N2 N 0.7016(3) 0.4485(2) 0.6737(3) 0.0418(9) Uani 1 1 d .
O1 O 0.5098(3) 0.3622(3) 0.7412(3) 0.0703(11) Uani 1 1 d .
O3 O 0.6932(3) 0.1267(3) 0.7904(3) 0.0825(13) Uani 1 1 d .
O6 O 0.2957(6) 0.1578(6) 0.6384(6) 0.186(4) Uani 1 1 d .
O5 O 0.3900(4) 0.2294(3) 0.5736(4) 0.1218(19) Uani 1 1 d .
O4 O 0.4652(6) 0.1592(5) 0.7097(4) 0.187(4) Uani 1 1 d .
C2 C 0.7627(4) 0.3511(4) 0.8420(4) 0.0636(15) Uani 1 1 d .
C15 C 0.6288(3) 0.3736(3) 0.5428(3) 0.0376(10) Uani 1 1 d .
C7 C 0.5845(3) 0.3745(3) 0.4551(3) 0.0481(12) Uani 1 1 d .
C8 C 0.5750(4) 0.4576(4) 0.4123(3) 0.0582(14) Uani 1 1 d .
H8A H 0.5481 0.4587 0.3536 0.070 Uiso 1 1 calc R
C9 C 0.6038(4) 0.5340(4) 0.4544(4) 0.0575(14) Uani 1 1 d .
H9A H 0.5942 0.5871 0.4247 0.069 Uiso 1 1 calc R
C10 C 0.6491(3) 0.5350(3) 0.5446(3) 0.0494(13) Uani 1 1 d .
C11 C 0.6800(4) 0.6125(3) 0.5923(4) 0.0637(16) Uani 1 1 d .
H11A H 0.6745 0.6674 0.5660 0.076 Uiso 1 1 calc R
C12 C 0.7183(4) 0.6058(3) 0.6779(4) 0.0655(16) Uani 1 1 d .
H12A H 0.7379 0.6566 0.7106 0.079 Uiso 1 1 calc R
C13 C 0.7285(4) 0.5237(3) 0.7166(4) 0.0570(14) Uani 1 1 d .
H13A H 0.7552 0.5211 0.7753 0.068 Uiso 1 1 calc R
C14 C 0.6611(3) 0.4540(3) 0.5885(3) 0.0401(11) Uani 1 1 d .
C6 C 0.5528(4) 0.2943(4) 0.4136(4) 0.0582(14) Uani 1 1 d .
H6A H 0.5237 0.2923 0.3551 0.070 Uiso 1 1 calc R
C5 C 0.5654(4) 0.2184(4) 0.4607(4) 0.0613(15) Uani 1 1 d .
H5A H 0.5454 0.1642 0.4339 0.074 Uiso 1 1 calc R
C4 C 0.6073(4) 0.2217(3) 0.5473(4) 0.0521(13) Uani 1 1 d .
H4A H 0.6133 0.1694 0.5777 0.063 Uiso 1 1 calc R
C1 C 0.5796(4) 0.3431(4) 0.7332(3) 0.0487(12) Uani 1 1 d .
C33 C 0.8887(4) 0.1841(3) 0.6656(3) 0.0471(12) Uani 1 1 d .
C32 C 0.8314(4) 0.1100(3) 0.6516(4) 0.0594(14) Uani 1 1 d .
H32A H 0.7763 0.1113 0.6656 0.071 Uiso 1 1 calc R
C31 C 0.8530(5) 0.0343(4) 0.6177(4) 0.0733(17) Uani 1 1 d .
H31A H 0.8133 -0.0152 0.6098 0.088 Uiso 1 1 calc R
C30 C 0.9332(5) 0.0311(4) 0.5953(4) 0.0725(18) Uani 1 1 d .
H30A H 0.9464 -0.0197 0.5703 0.087 Uiso 1 1 calc R
C29 C 0.9933(5) 0.1025(4) 0.6097(4) 0.0697(17) Uani 1 1 d .
H29A H 1.0489 0.1000 0.5964 0.084 Uiso 1 1 calc R
C28 C 0.9711(5) 0.1791(3) 0.6443(4) 0.0590(15) Uani 1 1 d .
H28A H 1.0118 0.2279 0.6535 0.071 Uiso 1 1 calc R
C27 C 0.8913(3) 0.3716(3) 0.6510(3) 0.0393(11) Uani 1 1 d .
C26 C 0.9278(4) 0.4533(3) 0.6860(3) 0.0499(12) Uani 1 1 d .
H26A H 0.9476 0.4614 0.7441 0.060 Uiso 1 1 calc R
C25 C 0.9349(4) 0.5222(3) 0.6355(4) 0.0579(14) Uani 1 1 d .
H25A H 0.9612 0.5761 0.6595 0.069 Uiso 1 1 calc R
C24 C 0.9031(4) 0.5112(4) 0.5497(4) 0.0634(15) Uani 1 1 d .
H24A H 0.9066 0.5582 0.5155 0.076 Uiso 1 1 calc R
C23 C 0.8662(4) 0.4315(3) 0.5140(3) 0.0534(13) Uani 1 1 d .
H23A H 0.8453 0.4244 0.4558 0.064 Uiso 1 1 calc R
C22 C 0.8599(4) 0.3617(3) 0.5643(3) 0.0481(12) Uani 1 1 d .
H22A H 0.8344 0.3078 0.5398 0.058 Uiso 1 1 calc R
C21 C 0.9685(3) 0.2805(3) 0.8155(3) 0.0415(11) Uani 1 1 d .
C20 C 0.9543(4) 0.2431(3) 0.8853(3) 0.0459(12) Uani 1 1 d .
H20A H 0.8928 0.2242 0.8805 0.055 Uiso 1 1 calc R
C19 C 1.0287(4) 0.2337(3) 0.9603(3) 0.0535(13) Uani 1 1 d .
H19A H 1.0173 0.2097 1.0064 0.064 Uiso 1 1 calc R
C18 C 1.1206(4) 0.2595(3) 0.9689(4) 0.0587(14) Uani 1 1 d .
H18A H 1.1713 0.2527 1.0202 0.070 Uiso 1 1 calc R
C17 C 1.1367(4) 0.2953(3) 0.9006(4) 0.0626(16) Uani 1 1 d .
H17A H 1.1991 0.3114 0.9060 0.075 Uiso 1 1 calc R
C16 C 1.0627(4) 0.3077(3) 0.8247(4) 0.0536(14) Uani 1 1 d .
H16A H 1.0746 0.3339 0.7798 0.064 Uiso 1 1 calc R
C3 C 0.6967(4) 0.1966(4) 0.7644(4) 0.0520(13) Uani 1 1 d .
C35 C 0.2880(5) 0.1088(6) 0.2132(4) 0.092(2) Uani 1 1 d .
H35A H 0.3216 0.0590 0.2002 0.111 Uiso 1 1 calc R
H35B H 0.3029 0.1612 0.1870 0.111 Uiso 1 1 calc R
C34 C 0.3953(7) 0.0628(5) 0.5840(6) 0.103(3) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C2 Re1 C3 88.6(3) y
C2 Re1 C1 88.0(2) y
C3 Re1 C1 90.2(2) y
C2 Re1 N1 170.8(2) y
C3 Re1 N1 100.6(2) y
C1 Re1 N1 91.40(18) y
C2 Re1 N2 95.5(2) y
C3 Re1 N2 174.90(19) y
C1 Re1 N2 86.86(18) y
N1 Re1 N2 75.31(14) y
C2 Re1 P 92.06(16) y
C3 Re1 P 91.84(15) y
C1 Re1 P 177.93(16) y
N1 Re1 P 88.25(10) y
N2 Re1 P 91.08(10) y
C27 P C21 107.8(2) ?
C27 P C33 102.1(2) ?
C21 P C33 99.9(2) ?
C27 P Re1 108.50(15) ?
C21 P Re1 115.80(15) ?
C33 P Re1 121.31(18) ?
O4 S O5 119.8(5) ?
O4 S O6 115.1(5) ?
O5 S O6 112.1(4) ?
O4 S C34 102.0(4) ?
O5 S C34 104.0(4) ?
O6 S C34 100.4(5) ?
C4 N1 C15 117.1(4) ?
C4 N1 Re1 127.8(3) ?
C15 N1 Re1 115.0(3) ?
C13 N2 C14 117.7(4) ?
C13 N2 Re1 126.9(4) ?
C14 N2 Re1 115.2(3) ?
O2 C2 Re1 177.2(5) ?
N1 C15 C7 122.5(4) ?
N1 C15 C14 116.8(4) ?
C7 C15 C14 120.6(4) ?
C6 C7 C15 118.4(5) ?
C6 C7 C8 123.3(5) ?
C15 C7 C8 118.3(5) ?
C9 C8 C7 121.8(5) ?
C9 C8 H8A 119.1 ?
C7 C8 H8A 119.1 ?
C8 C9 C10 121.0(5) ?
C8 C9 H9A 119.5 ?
C10 C9 H9A 119.5 ?
C11 C10 C14 117.7(5) ?
C11 C10 C9 123.8(5) ?
C14 C10 C9 118.5(5) ?
C12 C11 C10 118.6(5) ?
C12 C11 H11A 120.7 ?
C10 C11 H11A 120.7 ?
C11 C12 C13 120.5(5) ?
C11 C12 H12A 119.8 ?
C13 C12 H12A 119.8 ?
N2 C13 C12 122.8(5) ?
N2 C13 H13A 118.6 ?
C12 C13 H13A 118.6 ?
N2 C14 C10 122.7(4) ?
N2 C14 C15 117.5(4) ?
C10 C14 C15 119.7(4) ?
C5 C6 C7 118.6(5) ?
C5 C6 H6A 120.7 ?
C7 C6 H6A 120.7 ?
C6 C5 C4 120.5(5) ?
C6 C5 H5A 119.8 ?
C4 C5 H5A 119.8 ?
N1 C4 C5 122.8(5) ?
N1 C4 H4A 118.6 ?
C5 C4 H4A 118.6 ?
O1 C1 Re1 175.9(5) ?
C32 C33 C28 117.2(5) ?
C32 C33 P 123.7(4) ?
C28 C33 P 119.0(4) ?
C31 C32 C33 121.9(6) ?
C31 C32 H32A 119.0 ?
C33 C32 H32A 119.0 ?
C32 C31 C30 120.2(6) ?
C32 C31 H31A 119.9 ?
C30 C31 H31A 119.9 ?
C29 C30 C31 119.9(5) ?
C29 C30 H30A 120.1 ?
C31 C30 H30A 120.1 ?
C30 C29 C28 119.6(6) ?
C30 C29 H29A 120.2 ?
C28 C29 H29A 120.2 ?
C29 C28 C33 121.2(5) ?
C29 C28 H28A 119.4 ?
C33 C28 H28A 119.4 ?
C22 C27 C26 118.8(4) ?
C22 C27 P 119.9(4) ?
C26 C27 P 120.6(4) ?
C25 C26 C27 120.6(5) ?
C25 C26 H26A 119.7 ?
C27 C26 H26A 119.7 ?
C24 C25 C26 119.8(5) ?
C24 C25 H25A 120.1 ?
C26 C25 H25A 120.1 ?
C23 C24 C25 120.5(5) ?
C23 C24 H24A 119.8 ?
C25 C24 H24A 119.8 ?
C24 C23 C22 120.1(5) ?
C24 C23 H23A 120.0 ?
C22 C23 H23A 120.0 ?
C23 C22 C27 120.3(5) ?
C23 C22 H22A 119.9 ?
C27 C22 H22A 119.9 ?
C20 C21 C16 118.0(5) ?
C20 C21 P 118.5(4) ?
C16 C21 P 123.4(4) ?
C19 C20 C21 121.1(5) ?
C19 C20 H20A 119.5 ?
C21 C20 H20A 119.5 ?
C20 C19 C18 120.7(5) ?
C20 C19 H19A 119.6 ?
C18 C19 H19A 119.6 ?
C17 C18 C19 119.2(5) ?
C17 C18 H18A 120.4 ?
C19 C18 H18A 120.4 ?
C16 C17 C18 121.5(5) ?
C16 C17 H17A 119.2 ?
C18 C17 H17A 119.2 ?
C17 C16 C21 119.4(5) ?
C17 C16 H16A 120.3 ?
C21 C16 H16A 120.3 ?
O3 C3 Re1 177.4(5) ?
Cl2 C35 Cl1 112.9(4) ?
Cl2 C35 H35A 109.0 ?
Cl1 C35 H35A 109.0 ?
Cl2 C35 H35B 109.0 ?
Cl1 C35 H35B 109.0 ?
H35A C35 H35B 107.8 ?
F2 C34 F1 110.9(8) ?
F2 C34 F3 107.6(11) ?
F1 C34 F3 102.4(7) ?
F2 C34 S 114.5(7) ?
F1 C34 S 112.0(7) ?
F3 C34 S 108.7(6) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Re1 C2 1.917(6) y
Re1 C3 1.922(5) y
Re1 C1 1.949(5) y
Re1 N1 2.185(4) y
Re1 N2 2.191(4) y
Re1 P 2.5116(13) y
P C27 1.824(4) ?
P C21 1.825(5) ?
P C33 1.829(5) ?
Cl2 C35 1.708(7) ?
Cl1 C35 1.733(6) ?
S O4 1.395(6) ?
S O5 1.401(5) ?
S O6 1.410(7) ?
S C34 1.780(9) ?
F1 C34 1.312(9) ?
F2 C34 1.211(10) ?
F3 C34 1.347(10) ?
O2 C2 1.136(7) ?
N1 C4 1.339(6) ?
N1 C15 1.376(6) ?
N2 C13 1.330(6) ?
N2 C14 1.355(6) ?
O1 C1 1.128(6) ?
O3 C3 1.151(6) ?
C15 C7 1.394(7) ?
C15 C14 1.426(6) ?
C7 C6 1.393(7) ?
C7 C8 1.430(7) ?
C8 C9 1.343(8) ?
C8 H8A 0.9300 ?
C9 C10 1.433(7) ?
C9 H9A 0.9300 ?
C10 C11 1.403(7) ?
C10 C14 1.408(6) ?
C11 C12 1.360(8) ?
C11 H11A 0.9300 ?
C12 C13 1.383(8) ?
C12 H12A 0.9300 ?
C13 H13A 0.9300 ?
C6 C5 1.370(8) ?
C6 H6A 0.9300 ?
C5 C4 1.376(7) ?
C5 H5A 0.9300 ?
C4 H4A 0.9300 ?
C33 C32 1.372(7) ?
C33 C28 1.395(8) ?
C32 C31 1.368(8) ?
C32 H32A 0.9300 ?
C31 C30 1.373(8) ?
C31 H31A 0.9300 ?
C30 C29 1.364(8) ?
C30 H30A 0.9300 ?
C29 C28 1.387(7) ?
C29 H29A 0.9300 ?
C28 H28A 0.9300 ?
C27 C22 1.383(7) ?
C27 C26 1.389(6) ?
C26 C25 1.374(7) ?
C26 H26A 0.9300 ?
C25 C24 1.370(8) ?
C25 H25A 0.9300 ?
C24 C23 1.369(7) ?
C24 H24A 0.9300 ?
C23 C22 1.378(7) ?
C23 H23A 0.9300 ?
C22 H22A 0.9300 ?
C21 C20 1.395(6) ?
C21 C16 1.411(7) ?
C20 C19 1.361(7) ?
C20 H20A 0.9300 ?
C19 C18 1.375(7) ?
C19 H19A 0.9300 ?
C18 C17 1.374(8) ?
C18 H18A 0.9300 ?
C17 C16 1.373(8) ?
C17 H17A 0.9300 ?
C16 H16A 0.9300 ?
C35 H35A 0.9700 ?
C35 H35B 0.9700 ?
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
C2 Re1 P C27 -107.8(3)
C3 Re1 P C27 163.5(2)
C1 Re1 P C27 -17(4)
N1 Re1 P C27 62.98(19)
N2 Re1 P C27 -12.28(19)
C2 Re1 P C21 13.6(3)
C3 Re1 P C21 -75.1(2)
C1 Re1 P C21 104(4)
N1 Re1 P C21 -175.7(2)
N2 Re1 P C21 109.1(2)
C2 Re1 P C33 134.7(3)
C3 Re1 P C33 46.0(3)
C1 Re1 P C33 -135(4)
N1 Re1 P C33 -54.5(2)
N2 Re1 P C33 -129.8(2)
C2 Re1 N1 C4 -178.1(11)
C3 Re1 N1 C4 -1.8(4)
C1 Re1 N1 C4 -92.3(4)
N2 Re1 N1 C4 -178.7(4)
P Re1 N1 C4 89.8(4)
C2 Re1 N1 C15 -0.6(12)
C3 Re1 N1 C15 175.7(3)
C1 Re1 N1 C15 85.2(3)
N2 Re1 N1 C15 -1.2(3)
P Re1 N1 C15 -92.7(3)
C2 Re1 N2 C13 -3.3(4)
C3 Re1 N2 C13 140(2)
C1 Re1 N2 C13 84.3(4)
N1 Re1 N2 C13 176.6(4)
P Re1 N2 C13 -95.5(4)
C2 Re1 N2 C14 -178.1(3)
C3 Re1 N2 C14 -35(2)
C1 Re1 N2 C14 -90.5(3)
N1 Re1 N2 C14 1.8(3)
P Re1 N2 C14 89.7(3)
C3 Re1 C2 O2 -92(14)
C1 Re1 C2 O2 -2(14)
N1 Re1 C2 O2 84(14)
N2 Re1 C2 O2 85(14)
P Re1 C2 O2 176(100)
C4 N1 C15 C7 0.8(7)
Re1 N1 C15 C7 -176.9(3)
C4 N1 C15 C14 178.2(4)
Re1 N1 C15 C14 0.4(5)
N1 C15 C7 C6 -1.7(7)
C14 C15 C7 C6 -178.9(4)
N1 C15 C7 C8 179.0(4)
C14 C15 C7 C8 1.7(7)
C6 C7 C8 C9 178.0(5)
C15 C7 C8 C9 -2.7(7)
C7 C8 C9 C10 2.5(8)
C8 C9 C10 C11 -179.4(5)
C8 C9 C10 C14 -1.3(7)
C14 C10 C11 C12 -0.9(7)
C9 C10 C11 C12 177.1(5)
C10 C11 C12 C13 1.4(8)
C14 N2 C13 C12 -1.2(7)
Re1 N2 C13 C12 -175.9(4)
C11 C12 C13 N2 -0.3(8)
C13 N2 C14 C10 1.7(6)
Re1 N2 C14 C10 177.0(3)
C13 N2 C14 C15 -177.5(4)
Re1 N2 C14 C15 -2.2(5)
C11 C10 C14 N2 -0.7(7)
C9 C10 C14 N2 -178.8(4)
C11 C10 C14 C15 178.6(4)
C9 C10 C14 C15 0.4(6)
N1 C15 C14 N2 1.2(6)
C7 C15 C14 N2 178.6(4)
N1 C15 C14 C10 -178.1(4)
C7 C15 C14 C10 -0.7(6)
C15 C7 C6 C5 0.8(8)
C8 C7 C6 C5 -179.9(5)
C7 C6 C5 C4 0.9(8)
C15 N1 C4 C5 0.9(7)
Re1 N1 C4 C5 178.3(4)
C6 C5 C4 N1 -1.8(8)
C2 Re1 C1 O1 20(7)
C3 Re1 C1 O1 109(7)
N1 Re1 C1 O1 -151(7)
N2 Re1 C1 O1 -75(7)
P Re1 C1 O1 -70(9)
C27 P C33 C32 -138.4(5)
C21 P C33 C32 110.8(5)
Re1 P C33 C32 -17.8(5)
C27 P C33 C28 45.2(5)
C21 P C33 C28 -65.6(5)
Re1 P C33 C28 165.9(4)
C28 C33 C32 C31 -0.4(9)
P C33 C32 C31 -176.9(5)
C33 C32 C31 C30 -1.1(10)
C32 C31 C30 C29 2.4(10)
C31 C30 C29 C28 -2.2(9)
C30 C29 C28 C33 0.7(9)
C32 C33 C28 C29 0.6(9)
P C33 C28 C29 177.2(5)
C21 P C27 C22 145.8(4)
C33 P C27 C22 41.1(4)
Re1 P C27 C22 -88.0(4)
C21 P C27 C26 -44.4(4)
C33 P C27 C26 -149.0(4)
Re1 P C27 C26 81.8(4)
C22 C27 C26 C25 -1.7(7)
P C27 C26 C25 -171.6(4)
C27 C26 C25 C24 1.9(8)
C26 C25 C24 C23 -1.4(8)
C25 C24 C23 C22 0.6(8)
C24 C23 C22 C27 -0.4(8)
C26 C27 C22 C23 0.9(7)
P C27 C22 C23 170.9(4)
C27 P C21 C20 158.4(4)
C33 P C21 C20 -95.4(4)
Re1 P C21 C20 36.7(4)
C27 P C21 C16 -25.8(4)
C33 P C21 C16 80.4(4)
Re1 P C21 C16 -147.5(3)
C16 C21 C20 C19 0.6(7)
P C21 C20 C19 176.6(4)
C21 C20 C19 C18 -1.3(8)
C20 C19 C18 C17 0.2(8)
C19 C18 C17 C16 1.5(8)
C18 C17 C16 C21 -2.2(8)
C20 C21 C16 C17 1.1(7)
P C21 C16 C17 -174.7(4)
C2 Re1 C3 O3 5(10)
C1 Re1 C3 O3 -83(10)
N1 Re1 C3 O3 -174(100)
N2 Re1 C3 O3 -138(9)
P Re1 C3 O3 97(10)
O4 S C34 F2 -174.9(10)
O5 S C34 F2 -49.7(10)
O6 S C34 F2 66.4(10)
O4 S C34 F1 57.8(8)
O5 S C34 F1 -177.0(6)
O6 S C34 F1 -60.9(7)
O4 S C34 F3 -54.6(8)
O5 S C34 F3 70.6(7)
O6 S C34 F3 -173.3(7)
