#------------------------------------------------------------------------------
#$Date: 2022-06-02 02:02:44 +0300 (Thu, 02 Jun 2022) $
#$Revision: 275727 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/03/7710396.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_7710396
loop_
_publ_author_name
'Alberto, Roger'
'Csucker, Joshua'
'Jo, Da Kyung'
'Nadeem, Qaisar'
'Blacque, Olivier'
'Fox, Thomas'
'Braband, Henrik'
_publ_section_title
;
 An Isoindoline Bridged [M(η6-arene)2]+ (M = Re, 99mTc) ansa-Arenophane
 and its Dinuclear Macrocycles with Axial Chirality
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00743F
_journal_year                    2022
_chemical_formula_moiety         'C40 H32 N4 Re2, 2(C2 F3 O2), 2(H2 O)'
_chemical_formula_sum            'C44 H36 F6 N4 O6 Re2'
_chemical_formula_weight         1203.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-11-02
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2022-01-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.432(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9702(2)
_cell_length_b                   11.4817(1)
_cell_length_c                   16.7301(1)
_cell_measurement_reflns_used    29602
_cell_measurement_temperature    160(1)
_cell_measurement_theta_max      79.0020
_cell_measurement_theta_min      2.6730
_cell_volume                     3948.25(6)
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      160(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -108.00 -28.00   0.50    1.41    --  -52.02 156.00 178.00  160
  2  ω   -128.00 -76.00   0.50    1.41    --  -52.02-119.00 -62.00  104
  3  ω    -84.00  -8.00   0.50    1.41    --  -52.02 119.00  22.00  152
  4  ω   -126.00 -51.00   0.50    1.41    --  -52.02-156.00 142.00  150
  5  ω     60.00  85.00   0.50    1.41    --   52.02-156.00 142.00   50
  6  ω     39.00  64.00   0.50    1.41    --   52.02-119.00 -62.00   50
  7  ω   -107.00 -31.00   0.50    3.00    --  -86.25 156.00 178.00  152
  8  ω     74.00 128.00   0.50    3.00    --  107.75 156.00 178.00  108
  9  ω     58.00  98.00   0.50    3.00    --  107.75-119.00 -62.00   80
 10  ω     92.00 117.00   0.50    3.00    --  107.75-156.00 142.00   50
 11  ω   -124.00 -75.00   0.50    1.41    --  -52.02-125.00 120.00   98
 12  ω    -98.00 -72.00   0.50    1.41    --  -52.02 -54.00-177.59   52
 13  ω   -125.00 -30.00   0.50    1.41    --  -52.02 -77.00-120.00  190
 14  ω   -126.00 -74.00   0.50    1.41    --  -52.02-125.00  60.00  104
 15  ω     32.00  99.00   0.50    3.00    --  107.75 -94.00 -30.00  134
 16  ω     41.00 106.00   0.50    3.00    --  107.75 -94.00  60.00  130
 17  ω     59.00 117.00   0.50    3.00    --  107.75 -45.00 -90.00  116
 18  ω     32.00 102.00   0.50    3.00    --  107.75-111.00 -60.00  140
 19  ω     93.00 177.00   0.50    3.00    --  107.75  61.00  90.00  168
 20  ω     43.00  77.00   0.50    3.00    --  107.75-111.00  30.00   68
 21  ω     82.00 109.00   0.50    3.00    --  107.75-111.00  30.00   54
 22  ω    142.00 178.00   0.50    3.00    --  107.75  45.00 -60.00   72
 23  ω     47.00 109.00   0.50    3.00    --  107.75-111.00 -30.00  124
 24  ω     35.00  93.00   0.50    3.00    --  107.75 -94.00-180.00  116
 25  ω     95.00 121.00   0.50    3.00    --  107.75  45.00 -60.00   52
 26  ω     40.00  67.00   0.50    3.00    --  107.75-111.00-180.00   54
 27  ω     43.00 106.00   0.50    3.00    --  107.75 -15.00  30.00  126
 28  ω     40.00 102.50   0.50    3.00    --  107.75 -94.00  30.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0198822000
_diffrn_orient_matrix_UB_12      -0.1253115000
_diffrn_orient_matrix_UB_13      -0.0176132000
_diffrn_orient_matrix_UB_21      0.0308533000
_diffrn_orient_matrix_UB_22      0.0452937000
_diffrn_orient_matrix_UB_23      -0.0703052000
_diffrn_orient_matrix_UB_31      0.0654277000
_diffrn_orient_matrix_UB_32      0.0164657000
_diffrn_orient_matrix_UB_33      0.0594452000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_unetI/netI     0.0202
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            41009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.472
_diffrn_reflns_theta_min         4.302
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.551
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.502
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_description       plate
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.443
_refine_diff_density_min         -1.274
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         8059
_refine_ls_number_restraints     426
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0240
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0285P)²+9.2198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7555
_reflns_number_total             8059
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00743f2.cif
_cod_data_source_block           '[6b][TFA]2(H2O)2'
_cod_database_code               7710396
_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.
;
_shelx_estimated_absorpt_t_max   0.787
_shelx_estimated_absorpt_t_min   0.398
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C43-C44A = C44B-C43
 1.54 with sigma of 0.01
 F6B-F5B = F4B-F5B = F6B-F4B
 2.13 with sigma of 0.01
 F6A-F5A = F5A-F4A = F4A-F6A
 2.13 with sigma of 0.01
 O3A-C44A \\sim O3B-C44B \\sim O4A-C44A \\sim O4B-C44B
 with sigma of 0.005
 C43-C44A \\sim C44B-C43
 with sigma of 0.005
 F5B-C43 \\sim F5A-C43 \\sim F6B-C43 \\sim F6A-C43 \\sim F4B-C43 \\sim F4A-C43
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
C43 \\sim F4A \\sim F5A \\sim F6A \\sim O3A \\sim O4A \\sim C44A \\sim F4B
\\sim F5B \\sim F6B \\sim O3B \\sim O4B \\sim C44B: within 3A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 3A
O1 \\sim O2 \\sim C42: within 3A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 3A
4. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(O3B)=Sof(O4B)=Sof(C44B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(O3A)=Sof(O4A)=Sof(C44A)=FVAR(1)
5.a Free rotating group:
 O5(H5A,H5B), O6(H6A,H6B)
5.b Secondary CH2 refined with riding coordinates:
 C20(H20A,H20B), C40(H40A,H40B)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C23(H23), C24(H24),
  C25(H25), C26(H26), C28(H28), C29(H29), C30(H30), C31(H31), C32(H32),
 C35(H35), C36(H36), C37(H37), C38(H38)
;
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'
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 0.11471(2) 0.75920(2) 0.26410(2) 0.02218(5) Uani 1 1 d . . . . .
Re2 Re 0.40163(2) 0.66926(2) 0.18593(2) 0.02605(5) Uani 1 1 d . . . . .
N1 N 0.19097(14) 0.6933(3) 0.11235(17) 0.0282(6) Uani 1 1 d . . . . .
N2 N 0.26774(13) 0.6076(2) 0.04687(16) 0.0253(5) Uani 1 1 d . . . . .
N3 N 0.30988(15) 0.6569(3) 0.32550(19) 0.0361(7) Uani 1 1 d . . . . .
N4 N 0.23458(13) 0.6463(3) 0.41128(16) 0.0267(6) Uani 1 1 d . . . . .
C1 C 0.13341(16) 0.6860(3) 0.14333(19) 0.0257(7) Uani 1 1 d . . . . .
C2 C 0.12386(17) 0.5946(3) 0.1980(2) 0.0281(7) Uani 1 1 d . . . . .
H2 H 0.156401 0.536804 0.213351 0.034 Uiso 1 1 calc R U . . .
C3 C 0.06539(18) 0.5904(3) 0.2294(2) 0.0333(8) Uani 1 1 d . . . . .
H3 H 0.057659 0.527625 0.263183 0.040 Uiso 1 1 calc R U . . .
C4 C 0.01914(17) 0.6806(3) 0.2097(2) 0.0349(8) Uani 1 1 d . . . . .
H4 H -0.020330 0.677470 0.229368 0.042 Uiso 1 1 calc R U . . .
C5 C 0.03125(17) 0.7757(4) 0.1609(2) 0.0349(8) Uani 1 1 d . . . . .
H5 H 0.000920 0.837922 0.150259 0.042 Uiso 1 1 calc R U . . .
C6 C 0.08834(17) 0.7783(3) 0.12784(19) 0.0296(7) Uani 1 1 d . . . . .
H6 H 0.096297 0.842270 0.095191 0.036 Uiso 1 1 calc R U . . .
C7 C 0.19380(16) 0.7391(3) 0.38034(19) 0.0252(7) Uani 1 1 d . . . . .
C8 C 0.13074(17) 0.7452(3) 0.3997(2) 0.0284(7) Uani 1 1 d . . . . .
H8 H 0.116660 0.684850 0.430974 0.034 Uiso 1 1 calc R U . . .
C9 C 0.08867(17) 0.8401(3) 0.3728(2) 0.0322(8) Uani 1 1 d . . . . .
H9 H 0.046708 0.843174 0.386078 0.039 Uiso 1 1 calc R U . . .
C10 C 0.10941(18) 0.9306(3) 0.3260(2) 0.0349(8) Uani 1 1 d . . . . .
H10 H 0.082276 0.996225 0.309952 0.042 Uiso 1 1 calc R U . . .
C11 C 0.17046(17) 0.9224(3) 0.3036(2) 0.0323(7) Uani 1 1 d . . . . .
H11 H 0.183906 0.982076 0.271320 0.039 Uiso 1 1 calc R U . . .
C12 C 0.21230(16) 0.8264(3) 0.3285(2) 0.0271(7) Uani 1 1 d . . . . .
H12 H 0.252472 0.820215 0.310698 0.033 Uiso 1 1 calc R U . . .
C13 C 0.20725(15) 0.6097(3) 0.06979(18) 0.0237(6) Uani 1 1 d . . . . .
C14 C 0.17163(16) 0.5050(3) 0.03265(18) 0.0246(6) Uani 1 1 d . . . . .
C15 C 0.10741(16) 0.4707(3) 0.02801(19) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.078553 0.516153 0.052340 0.034 Uiso 1 1 calc R U . . .
C16 C 0.08652(17) 0.3684(3) -0.0130(2) 0.0324(8) Uani 1 1 d . . . . .
H16 H 0.042805 0.343503 -0.016877 0.039 Uiso 1 1 calc R U . . .
C17 C 0.12920(19) 0.3013(3) -0.0488(2) 0.0358(8) Uani 1 1 d . . . . .
H17 H 0.114460 0.230147 -0.075134 0.043 Uiso 1 1 calc R U . . .
C18 C 0.19268(19) 0.3374(3) -0.0462(2) 0.0334(8) Uani 1 1 d . . . . .
H18 H 0.221460 0.293131 -0.071414 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21287(16) 0.4406(3) -0.00542(19) 0.0268(7) Uani 1 1 d . . . . .
C20 C 0.27715(17) 0.5007(3) 0.0026(2) 0.0293(7) Uani 1 1 d . . . . .
H20A H 0.312723 0.452659 0.033927 0.035 Uiso 1 1 calc R U . . .
H20B H 0.287025 0.518603 -0.051534 0.035 Uiso 1 1 calc R U . . .
C21 C 0.32072(16) 0.6832(3) 0.07276(19) 0.0257(7) Uani 1 1 d . . . . .
C22 C 0.38079(17) 0.6577(3) 0.0489(2) 0.0311(7) Uani 1 1 d . . . . .
H22 H 0.383736 0.592222 0.015185 0.037 Uiso 1 1 calc R U . . .
C23 C 0.43598(18) 0.7287(4) 0.0749(2) 0.0354(8) Uani 1 1 d . . . . .
H23 H 0.475922 0.709599 0.059438 0.043 Uiso 1 1 calc R U . . .
C24 C 0.43222(18) 0.8277(3) 0.1237(2) 0.0356(8) Uani 1 1 d . . . . .
H24 H 0.468780 0.877551 0.138744 0.043 Uiso 1 1 calc R U . . .
C25 C 0.37365(18) 0.8520(3) 0.1500(2) 0.0326(7) Uani 1 1 d . . . . .
H25 H 0.371168 0.918038 0.183443 0.039 Uiso 1 1 calc R U . . .
C26 C 0.31846(16) 0.7790(3) 0.1269(2) 0.0262(7) Uani 1 1 d . . . . .
H26 H 0.280091 0.793698 0.147423 0.031 Uiso 1 1 calc R U . . .
C27 C 0.36687(17) 0.6183(3) 0.3021(2) 0.0329(8) Uani 1 1 d . . . . .
C28 C 0.36588(18) 0.5196(3) 0.2501(2) 0.0355(8) Uani 1 1 d . . . . .
H28 H 0.326728 0.476929 0.233055 0.043 Uiso 1 1 calc R U . . .
C29 C 0.4232(2) 0.4853(4) 0.2241(2) 0.0403(9) Uani 1 1 d . . . . .
H29 H 0.422727 0.417890 0.191044 0.048 Uiso 1 1 calc R U . . .
C30 C 0.48107(18) 0.5504(4) 0.2467(3) 0.0444(10) Uani 1 1 d . . . . .
H30 H 0.519679 0.526030 0.229920 0.053 Uiso 1 1 calc R U . . .
C31 C 0.48125(18) 0.6519(4) 0.2944(2) 0.0439(10) Uani 1 1 d . . . . .
H31 H 0.519701 0.697400 0.308193 0.053 Uiso 1 1 calc R U . . .
C32 C 0.42390(18) 0.6865(4) 0.3221(2) 0.0386(9) Uani 1 1 d . . . . .
H32 H 0.424081 0.755124 0.353869 0.046 Uiso 1 1 calc R U . . .
C33 C 0.29176(16) 0.6122(3) 0.38747(19) 0.0276(7) Uani 1 1 d . . . . .
C34 C 0.31990(17) 0.5189(3) 0.44507(19) 0.0293(7) Uani 1 1 d . . . . .
C35 C 0.38017(18) 0.4626(3) 0.4551(2) 0.0355(8) Uani 1 1 d . . . . .
H35 H 0.410801 0.482711 0.422457 0.043 Uiso 1 1 calc R U . . .
C36 C 0.3938(2) 0.3762(4) 0.5145(2) 0.0429(9) Uani 1 1 d . . . . .
H36 H 0.434427 0.336950 0.523014 0.051 Uiso 1 1 calc R U . . .
C37 C 0.3484(2) 0.3469(4) 0.5611(2) 0.0432(9) Uani 1 1 d . . . . .
H37 H 0.358350 0.286469 0.600393 0.052 Uiso 1 1 calc R U . . .
C38 C 0.2888(2) 0.4038(4) 0.5520(2) 0.0393(8) Uani 1 1 d . . . . .
H38 H 0.258076 0.383509 0.584488 0.047 Uiso 1 1 calc R U . . .
C39 C 0.27584(17) 0.4915(3) 0.4934(2) 0.0303(7) Uani 1 1 d . . . . .
C40 C 0.21713(17) 0.5672(3) 0.4729(2) 0.0300(7) Uani 1 1 d . . . . .
H40A H 0.177831 0.521119 0.450129 0.036 Uiso 1 1 calc R U . . .
H40B H 0.209620 0.610694 0.521292 0.036 Uiso 1 1 calc R U . . .
F1 F 0.09746(15) 0.3252(2) 0.19049(18) 0.0584(7) Uani 1 1 d . . . . .
F2 F 0.18708(13) 0.2709(3) 0.15975(16) 0.0547(6) Uani 1 1 d . . . . .
F3 F 0.15104(17) 0.1879(2) 0.25736(15) 0.0631(8) Uani 1 1 d . . . . .
O1 O 0.12865(18) 0.0730(3) 0.0915(2) 0.0606(9) Uani 1 1 d . U . . .
O2 O 0.0360(2) 0.1482(5) 0.1155(3) 0.0965(16) Uani 1 1 d . U . . .
C41 C 0.1332(2) 0.2309(3) 0.1821(2) 0.0389(9) Uani 1 1 d . . . . .
C42 C 0.0961(2) 0.1390(4) 0.1237(3) 0.0471(10) Uani 1 1 d . U . . .
O5 O 0.5179(2) 0.8737(3) 0.4226(2) 0.0658(9) Uani 1 1 d G . . . .
H5A H 0.539631 0.893651 0.470418 0.099 Uiso 1 1 d G U . . .
H5B H 0.488228 0.927240 0.410342 0.099 Uiso 1 1 d G U . . .
O6 O 0.06058(14) 0.4876(3) 0.43106(18) 0.0470(7) Uani 1 1 d G . . . .
H6A H 0.025891 0.530946 0.422835 0.071 Uiso 1 1 d G U . . .
H6B H 0.069576 0.476492 0.483568 0.071 Uiso 1 1 d G U . . .
C43 C 0.3506(2) 1.1581(4) 0.3158(2) 0.0674(13) Uani 1 1 d D U . . .
F4A F 0.3128(4) 1.2401(7) 0.3423(6) 0.078(2) Uani 0.527(6) 1 d D U P A 1
F5A F 0.3811(4) 1.2170(7) 0.2650(5) 0.092(2) Uani 0.527(6) 1 d D U P A 1
F6A F 0.3044(3) 1.0988(7) 0.2581(4) 0.099(2) Uani 0.527(6) 1 d D U P A 1
O3A O 0.4022(5) 1.1077(9) 0.4382(5) 0.079(2) Uani 0.527(6) 1 d D U P A 1
O4A O 0.4025(5) 0.9747(7) 0.3470(5) 0.081(2) Uani 0.527(6) 1 d D U P A 1
C44A C 0.3849(9) 1.0661(8) 0.3710(5) 0.058(2) Uani 0.527(6) 1 d D U P A 1
F4B F 0.3078(5) 1.2118(9) 0.3548(7) 0.081(2) Uani 0.473(6) 1 d D U P A 2
F5B F 0.4009(3) 1.2403(6) 0.3265(5) 0.086(2) Uani 0.473(6) 1 d D U P A 2
F6B F 0.3290(5) 1.1734(10) 0.2352(3) 0.118(3) Uani 0.473(6) 1 d D U P A 2
O3B O 0.4186(4) 1.0534(9) 0.4204(5) 0.066(2) Uani 0.473(6) 1 d D U P A 2
O4B O 0.3475(5) 0.9738(8) 0.3184(6) 0.084(2) Uani 0.473(6) 1 d D U P A 2
C44B C 0.3795(8) 1.0500(6) 0.3572(8) 0.062(2) Uani 0.473(6) 1 d D U P A 2
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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 1 0.0111
-5 1 -1 0.0111
-3 5 4 0.0202
3 -5 -4 0.0202
-5 3 5 0.0247
1 0 0 0.0183
-2 1 5 0.0291
0 -2 5 0.0391
0 2 -5 0.0327
5 2 -1 0.0249
-5 -2 1 0.0445
0 -5 -1 0.0261
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
C1 Re1 C7 119.13(12) . . ?
C2 Re1 C1 36.97(12) . . ?
C2 Re1 C3 37.53(13) . . ?
C2 Re1 C4 67.02(13) . . ?
C2 Re1 C6 66.75(13) . . ?
C2 Re1 C7 102.51(12) . . ?
C2 Re1 C8 115.78(13) . . ?
C2 Re1 C10 176.41(14) . . ?
C2 Re1 C11 140.29(13) . . ?
C2 Re1 C12 111.74(12) . . ?
C3 Re1 C1 66.51(12) . . ?
C3 Re1 C4 37.08(14) . . ?
C3 Re1 C6 79.12(13) . . ?
C3 Re1 C7 110.71(13) . . ?
C3 Re1 C8 99.88(13) . . ?
C3 Re1 C10 145.71(14) . . ?
C3 Re1 C11 176.00(14) . . ?
C3 Re1 C12 139.18(13) . . ?
C4 Re1 C1 77.77(12) . . ?
C4 Re1 C6 66.64(13) . . ?
C4 Re1 C7 138.16(14) . . ?
C4 Re1 C8 109.20(14) . . ?
C4 Re1 C10 115.06(14) . . ?
C4 Re1 C11 146.84(14) . . ?
C4 Re1 C12 174.68(13) . . ?
C5 Re1 C1 65.79(13) . . ?
C5 Re1 C2 79.42(14) . . ?
C5 Re1 C3 67.31(15) . . ?
C5 Re1 C4 37.27(15) . . ?
C5 Re1 C6 37.01(13) . . ?
C5 Re1 C7 173.95(13) . . ?
C5 Re1 C8 137.46(14) . . ?
C5 Re1 C10 100.50(14) . . ?
C5 Re1 C11 116.48(14) . . ?
C5 Re1 C12 148.05(14) . . ?
C6 Re1 C1 36.14(12) . . ?
C6 Re1 C7 149.01(13) . . ?
C6 Re1 C12 117.99(13) . . ?
C8 Re1 C1 148.38(12) . . ?
C8 Re1 C6 174.32(13) . . ?
C8 Re1 C7 36.55(12) . . ?
C8 Re1 C10 66.69(13) . . ?
C8 Re1 C11 78.19(14) . . ?
C8 Re1 C12 66.37(13) . . ?
C9 Re1 C1 174.17(12) . . ?
C9 Re1 C2 146.17(14) . . ?
C9 Re1 C3 113.90(14) . . ?
C9 Re1 C4 99.11(13) . . ?
C9 Re1 C5 108.74(13) . . ?
C9 Re1 C6 138.09(13) . . ?
C9 Re1 C7 66.46(12) . . ?
C9 Re1 C8 37.28(13) . . ?
C9 Re1 C10 37.28(15) . . ?
C9 Re1 C11 66.65(14) . . ?
C9 Re1 C12 79.12(13) . . ?
C10 Re1 C1 139.76(14) . . ?
C10 Re1 C6 111.04(14) . . ?
C10 Re1 C7 77.94(12) . . ?
C10 Re1 C11 36.63(14) . . ?
C10 Re1 C12 66.48(13) . . ?
C11 Re1 C1 113.38(13) . . ?
C11 Re1 C6 103.14(14) . . ?
C11 Re1 C7 65.67(12) . . ?
C11 Re1 C12 36.83(12) . . ?
C12 Re1 C1 104.42(12) . . ?
C12 Re1 C7 36.55(12) . . ?
C22 Re2 C21 36.63(12) . . ?
C22 Re2 C24 65.93(13) . . ?
C22 Re2 C27 145.24(13) . . ?
C23 Re2 C21 66.25(13) . . ?
C23 Re2 C22 36.74(13) . . ?
C23 Re2 C24 36.71(14) . . ?
C23 Re2 C25 66.31(15) . . ?
C23 Re2 C27 176.99(14) . . ?
C23 Re2 C28 146.23(15) . . ?
C23 Re2 C30 103.36(15) . . ?
C23 Re2 C32 141.58(15) . . ?
C24 Re2 C21 78.05(12) . . ?
C24 Re2 C27 140.28(14) . . ?
C25 Re2 C21 66.28(12) . . ?
C25 Re2 C22 78.05(13) . . ?
C25 Re2 C24 36.73(14) . . ?
C25 Re2 C27 111.09(14) . . ?
C25 Re2 C28 139.34(14) . . ?
C25 Re2 C30 146.07(15) . . ?
C25 Re2 C32 100.48(15) . . ?
C26 Re2 C21 37.06(12) . . ?
C26 Re2 C22 66.64(13) . . ?
C26 Re2 C23 79.10(14) . . ?
C26 Re2 C24 66.81(13) . . ?
C26 Re2 C25 37.21(12) . . ?
C26 Re2 C27 99.73(12) . . ?
C26 Re2 C28 109.99(13) . . ?
C26 Re2 C29 139.76(14) . . ?
C26 Re2 C30 176.50(14) . . ?
C26 Re2 C32 112.89(14) . . ?
C27 Re2 C21 114.43(12) . . ?
C28 Re2 C21 100.81(13) . . ?
C28 Re2 C22 115.38(14) . . ?
C28 Re2 C24 176.04(14) . . ?
C28 Re2 C27 36.77(14) . . ?
C28 Re2 C30 66.58(14) . . ?
C28 Re2 C32 66.50(15) . . ?
C29 Re2 C21 112.29(14) . . ?
C29 Re2 C22 102.91(15) . . ?
C29 Re2 C23 116.65(15) . . ?
C29 Re2 C24 147.00(15) . . ?
C29 Re2 C25 176.21(14) . . ?
C29 Re2 C27 66.02(14) . . ?
C29 Re2 C28 36.93(14) . . ?
C29 Re2 C30 36.89(16) . . ?
C29 Re2 C32 78.63(16) . . ?
C30 Re2 C21 141.61(15) . . ?
C30 Re2 C22 113.82(15) . . ?
C30 Re2 C24 116.65(15) . . ?
C30 Re2 C27 77.95(13) . . ?
C30 Re2 C32 66.76(15) . . ?
C31 Re2 C21 178.55(15) . . ?
C31 Re2 C22 142.26(14) . . ?
C31 Re2 C23 113.23(14) . . ?
C31 Re2 C24 102.34(15) . . ?
C31 Re2 C25 114.87(16) . . ?
C31 Re2 C26 144.37(15) . . ?
C31 Re2 C27 66.16(14) . . ?
C31 Re2 C28 78.89(15) . . ?
C31 Re2 C29 66.63(17) . . ?
C31 Re2 C30 36.98(17) . . ?
C31 Re2 C32 37.34(15) . . ?
C32 Re2 C21 143.82(13) . . ?
C32 Re2 C22 178.11(15) . . ?
C32 Re2 C24 112.18(15) . . ?
C32 Re2 C27 36.39(14) . . ?
C13 N1 C1 120.2(3) . . ?
C13 N2 C20 112.0(3) . . ?
C13 N2 C21 127.5(3) . . ?
C21 N2 C20 119.6(3) . . ?
C33 N3 C27 120.4(3) . . ?
C7 N4 C40 120.6(3) . . ?
C33 N4 C7 127.3(3) . . ?
C33 N4 C40 112.0(3) . . ?
N1 C1 Re1 127.7(2) . . ?
N1 C1 C2 121.2(3) . . ?
N1 C1 C6 118.7(3) . . ?
C2 C1 Re1 68.64(18) . . ?
C6 C1 Re1 70.17(19) . . ?
C6 C1 C2 119.7(3) . . ?
Re1 C2 H2 126.1 . . ?
C1 C2 Re1 74.39(19) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 Re1 71.30(19) . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
Re1 C3 H3 129.3 . . ?
C2 C3 Re1 71.17(19) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 Re1 71.6(2) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
Re1 C4 H4 130.6 . . ?
C3 C4 Re1 71.35(19) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 Re1 70.91(19) . . ?
C5 C4 H4 119.8 . . ?
Re1 C5 H5 127.4 . . ?
C4 C5 Re1 71.8(2) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 Re1 72.95(19) . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
Re1 C6 H6 128.5 . . ?
C1 C6 Re1 73.69(18) . . ?
C1 C6 C5 120.1(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 Re1 70.05(19) . . ?
C5 C6 H6 120.0 . . ?
N4 C7 Re1 132.3(2) . . ?
N4 C7 C8 118.7(3) . . ?
N4 C7 C12 122.6(3) . . ?
C8 C7 Re1 68.97(18) . . ?
C8 C7 C12 118.6(3) . . ?
C12 C7 Re1 69.74(17) . . ?
Re1 C8 H8 127.7 . . ?
C7 C8 Re1 74.48(19) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 Re1 70.34(19) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
Re1 C9 H9 126.9 . . ?
C8 C9 Re1 72.38(19) . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(3) . . ?
C10 C9 Re1 72.6(2) . . ?
C10 C9 H9 120.1 . . ?
Re1 C10 H10 130.4 . . ?
C9 C10 Re1 70.13(19) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 Re1 71.70(19) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
Re1 C11 H11 129.3 . . ?
C10 C11 Re1 71.7(2) . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.2(3) . . ?
C12 C11 Re1 72.12(19) . . ?
C12 C11 H11 119.4 . . ?
Re1 C12 H12 127.1 . . ?
C7 C12 Re1 73.71(18) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 Re1 71.05(18) . . ?
C11 C12 C7 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
N1 C13 N2 121.5(3) . . ?
N1 C13 C14 132.2(3) . . ?
N2 C13 C14 106.2(3) . . ?
C15 C14 C13 130.9(3) . . ?
C19 C14 C13 108.4(3) . . ?
C19 C14 C15 120.6(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.4(3) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 H16 119.6 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 119.6 . . ?
C18 C17 C16 120.8(3) . . ?
C18 C17 H17 119.6 . . ?
C17 C18 H18 121.1 . . ?
C17 C18 C19 117.9(4) . . ?
C19 C18 H18 121.1 . . ?
C14 C19 C18 121.5(3) . . ?
C14 C19 C20 110.3(3) . . ?
C18 C19 C20 128.2(3) . . ?
N2 C20 C19 102.8(3) . . ?
N2 C20 H20A 111.2 . . ?
N2 C20 H20B 111.2 . . ?
C19 C20 H20A 111.2 . . ?
C19 C20 H20B 111.2 . . ?
H20A C20 H20B 109.1 . . ?
N2 C21 Re2 128.5(2) . . ?
N2 C21 C22 118.3(3) . . ?
N2 C21 C26 123.0(3) . . ?
C22 C21 Re2 70.41(19) . . ?
C22 C21 C26 118.5(3) . . ?
C26 C21 Re2 68.99(17) . . ?
Re2 C22 H22 129.0 . . ?
C21 C22 Re2 72.97(19) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 Re2 70.8(2) . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
Re2 C23 H23 127.2 . . ?
C22 C23 Re2 72.5(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 Re2 72.5(2) . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
Re2 C24 H24 130.8 . . ?
C23 C24 Re2 70.7(2) . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.4(3) . . ?
C25 C24 Re2 70.8(2) . . ?
C25 C24 H24 120.3 . . ?
Re2 C25 H25 129.4 . . ?
C24 C25 Re2 72.5(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(3) . . ?
C26 C25 Re2 71.0(2) . . ?
C26 C25 H25 119.6 . . ?
Re2 C26 H26 126.0 . . ?
C21 C26 Re2 73.94(19) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 Re2 71.8(2) . . ?
C25 C26 C21 119.9(3) . . ?
C25 C26 H26 120.1 . . ?
N3 C27 Re2 126.2(2) . . ?
N3 C27 C28 120.8(3) . . ?
N3 C27 C32 119.1(4) . . ?
C28 C27 Re2 69.7(2) . . ?
C32 C27 Re2 70.2(2) . . ?
C32 C27 C28 119.6(3) . . ?
Re2 C28 H28 127.2 . . ?
C27 C28 Re2 73.5(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 Re2 71.3(2) . . ?
C29 C28 C27 119.9(4) . . ?
C29 C28 H28 120.0 . . ?
Re2 C29 H29 128.9 . . ?
C28 C29 Re2 71.8(2) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 Re2 71.9(2) . . ?
C30 C29 C28 120.6(4) . . ?
C30 C29 H29 119.7 . . ?
Re2 C30 H30 130.3 . . ?
C29 C30 Re2 71.2(2) . . ?
C29 C30 H30 120.2 . . ?
C29 C30 C31 119.6(4) . . ?
C31 C30 Re2 70.8(2) . . ?
C31 C30 H30 120.2 . . ?
Re2 C31 H31 127.9 . . ?
C30 C31 Re2 72.2(2) . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120.3(4) . . ?
C32 C31 Re2 72.2(2) . . ?
C32 C31 H31 119.8 . . ?
Re2 C32 H32 128.2 . . ?
C27 C32 Re2 73.4(2) . . ?
C27 C32 C31 119.8(4) . . ?
C27 C32 H32 120.1 . . ?
C31 C32 Re2 70.4(2) . . ?
C31 C32 H32 120.1 . . ?
N3 C33 N4 122.0(3) . . ?
N3 C33 C34 132.2(3) . . ?
N4 C33 C34 105.7(3) . . ?
C35 C34 C33 130.1(3) . . ?
C39 C34 C33 108.6(3) . . ?
C39 C34 C35 121.3(3) . . ?
C34 C35 H35 121.1 . . ?
C36 C35 C34 117.8(4) . . ?
C36 C35 H35 121.1 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 121.8(4) . . ?
C38 C37 H37 119.1 . . ?
C37 C38 H38 121.3 . . ?
C37 C38 C39 117.5(4) . . ?
C39 C38 H38 121.3 . . ?
C34 C39 C38 121.1(3) . . ?
C34 C39 C40 110.5(3) . . ?
C38 C39 C40 128.3(3) . . ?
N4 C40 C39 102.3(3) . . ?
N4 C40 H40A 111.3 . . ?
N4 C40 H40B 111.3 . . ?
C39 C40 H40A 111.3 . . ?
C39 C40 H40B 111.3 . . ?
H40A C40 H40B 109.2 . . ?
F1 C41 F2 105.8(3) . . ?
F1 C41 C42 113.4(4) . . ?
F2 C41 C42 113.9(3) . . ?
F3 C41 F1 105.0(3) . . ?
F3 C41 F2 107.2(3) . . ?
F3 C41 C42 110.9(3) . . ?
O1 C42 O2 130.5(5) . . ?
O1 C42 C41 116.8(4) . . ?
O2 C42 C41 112.6(4) . . ?
H5A O5 H5B 104.5 . . ?
H6A O6 H6B 104.5 . . ?
F4A C43 F6A 101.2(5) . . ?
F4A C43 C44A 122.0(7) . . ?
F5A C43 F4A 103.8(6) . . ?
F5A C43 F6A 99.2(5) . . ?
F5A C43 C44A 121.1(9) . . ?
F6A C43 C44A 105.4(7) . . ?
F4B C43 F5B 100.7(6) . . ?
F4B C43 C44B 113.7(10) . . ?
F5B C43 C44B 106.0(7) . . ?
F6B C43 F4B 107.4(6) . . ?
F6B C43 F5B 97.7(5) . . ?
F6B C43 C44B 126.8(8) . . ?
O3A C44A C43 108.4(7) . . ?
O4A C44A C43 123.4(7) . . ?
O4A C44A O3A 126.7(9) . . ?
O3B C44B C43 121.7(7) . . ?
O3B C44B O4B 134.6(9) . . ?
O4B C44B C43 102.9(7) . . ?
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 C1 2.293(3) . ?
Re1 C2 2.217(3) . ?
Re1 C3 2.219(3) . ?
Re1 C4 2.222(3) . ?
Re1 C5 2.210(3) . ?
Re1 C6 2.247(3) . ?
Re1 C7 2.304(3) . ?
Re1 C8 2.232(3) . ?
Re1 C9 2.205(3) . ?
Re1 C10 2.237(3) . ?
Re1 C11 2.238(3) . ?
Re1 C12 2.252(3) . ?
Re2 C21 2.284(3) . ?
Re2 C22 2.250(3) . ?
Re2 C23 2.228(4) . ?
Re2 C24 2.251(4) . ?
Re2 C25 2.229(4) . ?
Re2 C26 2.218(3) . ?
Re2 C27 2.283(3) . ?
Re2 C28 2.233(4) . ?
Re2 C29 2.227(4) . ?
Re2 C30 2.236(4) . ?
Re2 C31 2.218(3) . ?
Re2 C32 2.242(4) . ?
N1 C1 1.407(4) . ?
N1 C13 1.281(4) . ?
N2 C13 1.396(4) . ?
N2 C20 1.467(4) . ?
N2 C21 1.409(4) . ?
N3 C27 1.402(5) . ?
N3 C33 1.280(5) . ?
N4 C7 1.400(4) . ?
N4 C33 1.392(4) . ?
N4 C40 1.473(4) . ?
C1 C2 1.432(5) . ?
C1 C6 1.409(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.427(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.412(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.416(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.415(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.424(5) . ?
C7 C12 1.429(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.418(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.418(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.485(4) . ?
C14 C15 1.391(5) . ?
C14 C19 1.385(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.402(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.390(5) . ?
C19 C20 1.496(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.425(5) . ?
C21 C26 1.432(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.411(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.411(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.412(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.419(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.425(6) . ?
C27 C32 1.413(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.413(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.412(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.413(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.428(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.483(5) . ?
C34 C35 1.399(5) . ?
C34 C39 1.380(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.393(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.392(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(5) . ?
C39 C40 1.490(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
F1 C41 1.340(5) . ?
F2 C41 1.340(5) . ?
F3 C41 1.335(4) . ?
O1 C42 1.215(6) . ?
O2 C42 1.246(6) . ?
C41 C42 1.540(6) . ?
O5 H5A 0.8701 . ?
O5 H5B 0.8694 . ?
O6 H6A 0.8697 . ?
O6 H6B 0.8706 . ?
C43 F4A 1.359(4) . ?
C43 F5A 1.344(4) . ?
C43 F6A 1.401(4) . ?
C43 C44A 1.490(6) . ?
C43 F4B 1.357(4) . ?
C43 F5B 1.401(4) . ?
C43 F6B 1.347(4) . ?
C43 C44B 1.489(6) . ?
O3A C44A 1.209(5) . ?
O4A C44A 1.208(5) . ?
O3B C44B 1.205(5) . ?
O4B C44B 1.209(6) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C5 H5 O6 0.95 2.40 3.289(5) 155.3 2 yes
C11 H11 F3 0.95 2.46 3.152(4) 129.7 1_565 yes
C12 H12 N3 0.95 2.22 2.832(5) 121.6 . yes
C18 H18 F4B 0.95 2.39 3.237(8) 149.0 4_575 yes
C25 H25 O4B 0.95 2.49 3.288(10) 141.6 . yes
C26 H26 N1 0.95 2.18 2.814(4) 123.5 . yes
C29 H29 O5 0.95 2.52 3.224(6) 130.8 2_645 yes
C30 H30 O4A 0.95 2.34 3.269(10) 164.3 2_645 yes
C32 H32 O5 0.95 2.48 3.164(6) 129.0 . yes
O5 H5A O3A 0.87 1.76 2.595(8) 161.0 3_676 yes
O5 H5A O3B 0.87 1.96 2.827(10) 174.6 3_676 yes
O5 H5B O4A 0.87 1.97 2.754(9) 148.7 . yes
O5 H5B O3B 0.87 2.09 2.926(10) 162.0 . yes
O6 H6A O2 0.87 1.89 2.735(5) 163.2 2 yes
O6 H6B O1 0.87 2.06 2.865(5) 154.0 4_566 yes
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
Re1 C1 C2 C3 57.0(3) . . . . ?
Re1 C1 C6 C5 -54.5(3) . . . . ?
Re1 C2 C3 C4 54.9(3) . . . . ?
Re1 C3 C4 C5 53.3(3) . . . . ?
Re1 C4 C5 C6 56.7(3) . . . . ?
Re1 C5 C6 C1 56.3(3) . . . . ?
Re1 C7 C8 C9 -55.0(3) . . . . ?
Re1 C7 C12 C11 56.2(3) . . . . ?
Re1 C8 C9 C10 -57.0(3) . . . . ?
Re1 C9 C10 C11 -54.0(3) . . . . ?
Re1 C10 C11 C12 -54.7(3) . . . . ?
Re1 C11 C12 C7 -57.5(3) . . . . ?
Re2 C21 C22 C23 -54.3(3) . . . . ?
Re2 C21 C26 C25 57.3(3) . . . . ?
Re2 C22 C23 C24 -56.6(3) . . . . ?
Re2 C23 C24 C25 -53.3(3) . . . . ?
Re2 C24 C25 C26 -54.2(3) . . . . ?
Re2 C25 C26 C21 -58.4(3) . . . . ?
Re2 C27 C28 C29 56.2(3) . . . . ?
Re2 C27 C32 C31 -55.0(3) . . . . ?
Re2 C28 C29 C30 55.0(3) . . . . ?
Re2 C29 C30 C31 53.7(3) . . . . ?
Re2 C30 C31 C32 56.0(3) . . . . ?
Re2 C31 C32 C27 56.4(3) . . . . ?
N1 C1 C2 Re1 122.1(3) . . . . ?
N1 C1 C2 C3 179.1(3) . . . . ?
N1 C1 C6 Re1 -122.9(3) . . . . ?
N1 C1 C6 C5 -177.5(3) . . . . ?
N1 C13 C14 C15 5.5(6) . . . . ?
N1 C13 C14 C19 -178.3(3) . . . . ?
N2 C13 C14 C15 -172.0(3) . . . . ?
N2 C13 C14 C19 4.2(3) . . . . ?
N2 C21 C22 Re2 -124.0(3) . . . . ?
N2 C21 C22 C23 -178.3(3) . . . . ?
N2 C21 C26 Re2 123.1(3) . . . . ?
N2 C21 C26 C25 -179.6(3) . . . . ?
N3 C27 C28 Re2 120.9(3) . . . . ?
N3 C27 C28 C29 177.0(3) . . . . ?
N3 C27 C32 Re2 -121.2(3) . . . . ?
N3 C27 C32 C31 -176.2(3) . . . . ?
N3 C33 C34 C35 10.0(7) . . . . ?
N3 C33 C34 C39 -170.7(4) . . . . ?
N4 C7 C8 Re1 -127.7(3) . . . . ?
N4 C7 C8 C9 177.2(3) . . . . ?
N4 C7 C12 Re1 128.0(3) . . . . ?
N4 C7 C12 C11 -175.8(3) . . . . ?
N4 C33 C34 C35 -172.2(4) . . . . ?
N4 C33 C34 C39 7.1(4) . . . . ?
C1 N1 C13 N2 -171.9(3) . . . . ?
C1 N1 C13 C14 11.0(5) . . . . ?
C1 C2 C3 Re1 -58.5(3) . . . . ?
C1 C2 C3 C4 -3.6(5) . . . . ?
C2 C1 C6 Re1 49.4(3) . . . . ?
C2 C1 C6 C5 -5.1(5) . . . . ?
C2 C3 C4 Re1 -54.7(3) . . . . ?
C2 C3 C4 C5 -1.4(5) . . . . ?
C3 C4 C5 Re1 -53.5(3) . . . . ?
C3 C4 C5 C6 3.2(5) . . . . ?
C4 C5 C6 Re1 -56.2(3) . . . . ?
C4 C5 C6 C1 0.1(5) . . . . ?
C6 C1 C2 Re1 -50.1(3) . . . . ?
C6 C1 C2 C3 6.9(5) . . . . ?
C7 N4 C33 N3 -8.3(5) . . . . ?
C7 N4 C33 C34 173.7(3) . . . . ?
C7 N4 C40 C39 -174.7(3) . . . . ?
C7 C8 C9 Re1 57.0(3) . . . . ?
C7 C8 C9 C10 0.0(5) . . . . ?
C8 C7 C12 Re1 -50.4(3) . . . . ?
C8 C7 C12 C11 5.8(5) . . . . ?
C8 C9 C10 Re1 56.9(3) . . . . ?
C8 C9 C10 C11 2.9(5) . . . . ?
C9 C10 C11 Re1 53.3(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C10 C11 C12 Re1 54.5(3) . . . . ?
C10 C11 C12 C7 -3.0(5) . . . . ?
C12 C7 C8 Re1 50.7(3) . . . . ?
C12 C7 C8 C9 -4.3(5) . . . . ?
C13 N1 C1 Re1 146.2(3) . . . . ?
C13 N1 C1 C2 60.2(4) . . . . ?
C13 N1 C1 C6 -127.6(3) . . . . ?
C13 N2 C20 C19 4.5(3) . . . . ?
C13 N2 C21 Re2 86.4(4) . . . . ?
C13 N2 C21 C22 173.1(3) . . . . ?
C13 N2 C21 C26 -2.0(5) . . . . ?
C13 C14 C15 C16 178.2(3) . . . . ?
C13 C14 C19 C18 -179.6(3) . . . . ?
C13 C14 C19 C20 -1.5(4) . . . . ?
C14 C15 C16 C17 0.1(5) . . . . ?
C14 C19 C20 N2 -1.7(4) . . . . ?
C15 C14 C19 C18 -2.9(5) . . . . ?
C15 C14 C19 C20 175.2(3) . . . . ?
C15 C16 C17 C18 -2.0(5) . . . . ?
C16 C17 C18 C19 1.5(5) . . . . ?
C17 C18 C19 C14 1.0(5) . . . . ?
C17 C18 C19 C20 -176.8(3) . . . . ?
C18 C19 C20 N2 176.3(3) . . . . ?
C19 C14 C15 C16 2.3(5) . . . . ?
C20 N2 C13 N1 176.7(3) . . . . ?
C20 N2 C13 C14 -5.5(3) . . . . ?
C20 N2 C21 Re2 -81.6(4) . . . . ?
C20 N2 C21 C22 5.1(4) . . . . ?
C20 N2 C21 C26 -169.9(3) . . . . ?
C21 N2 C13 N1 8.0(5) . . . . ?
C21 N2 C13 C14 -174.2(3) . . . . ?
C21 N2 C20 C19 174.2(3) . . . . ?
C21 C22 C23 Re2 55.3(3) . . . . ?
C21 C22 C23 C24 -1.3(5) . . . . ?
C22 C21 C26 Re2 -51.9(3) . . . . ?
C22 C21 C26 C25 5.4(5) . . . . ?
C22 C23 C24 Re2 56.6(3) . . . . ?
C22 C23 C24 C25 3.3(5) . . . . ?
C23 C24 C25 Re2 53.3(3) . . . . ?
C23 C24 C25 C26 -0.9(5) . . . . ?
C24 C25 C26 Re2 54.9(3) . . . . ?
C24 C25 C26 C21 -3.5(5) . . . . ?
C26 C21 C22 Re2 51.3(3) . . . . ?
C26 C21 C22 C23 -3.0(5) . . . . ?
C27 N3 C33 N4 -178.3(3) . . . . ?
C27 N3 C33 C34 -0.9(6) . . . . ?
C27 C28 C29 Re2 -57.2(3) . . . . ?
C27 C28 C29 C30 -2.2(5) . . . . ?
C28 C27 C32 Re2 51.1(3) . . . . ?
C28 C27 C32 C31 -4.0(5) . . . . ?
C28 C29 C30 Re2 -54.9(3) . . . . ?
C28 C29 C30 C31 -1.3(6) . . . . ?
C29 C30 C31 Re2 -53.8(3) . . . . ?
C29 C30 C31 C32 2.2(6) . . . . ?
C30 C31 C32 Re2 -56.0(3) . . . . ?
C30 C31 C32 C27 0.5(6) . . . . ?
C32 C27 C28 Re2 -51.3(3) . . . . ?
C32 C27 C28 C29 4.8(5) . . . . ?
C33 N3 C27 Re2 172.1(3) . . . . ?
C33 N3 C27 C28 85.8(4) . . . . ?
C33 N3 C27 C32 -102.0(4) . . . . ?
C33 N4 C7 Re1 79.8(4) . . . . ?
C33 N4 C7 C8 166.6(3) . . . . ?
C33 N4 C7 C12 -11.8(5) . . . . ?
C33 N4 C40 C39 8.5(4) . . . . ?
C33 C34 C35 C36 -179.5(4) . . . . ?
C33 C34 C39 C38 178.2(3) . . . . ?
C33 C34 C39 C40 -1.9(4) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C34 C39 C40 N4 -3.7(4) . . . . ?
C35 C34 C39 C38 -2.4(5) . . . . ?
C35 C34 C39 C40 177.5(3) . . . . ?
C35 C36 C37 C38 -1.4(6) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C34 1.5(5) . . . . ?
C37 C38 C39 C40 -178.4(4) . . . . ?
C38 C39 C40 N4 176.2(3) . . . . ?
C39 C34 C35 C36 1.3(5) . . . . ?
C40 N4 C7 Re1 -96.5(4) . . . . ?
C40 N4 C7 C8 -9.7(4) . . . . ?
C40 N4 C7 C12 171.9(3) . . . . ?
C40 N4 C33 N3 168.3(3) . . . . ?
C40 N4 C33 C34 -9.8(4) . . . . ?
F1 C41 C42 O1 155.6(4) . . . . ?
F1 C41 C42 O2 -22.1(6) . . . . ?
F2 C41 C42 O1 34.5(6) . . . . ?
F2 C41 C42 O2 -143.2(5) . . . . ?
F3 C41 C42 O1 -86.5(5) . . . . ?
F3 C41 C42 O2 95.8(5) . . . . ?
F4A C43 C44A O3A -35.4(18) . . . . ?
F4A C43 C44A O4A 157.7(14) . . . . ?
F5A C43 C44A O3A 99.4(14) . . . . ?
F5A C43 C44A O4A -67.5(19) . . . . ?
F6A C43 C44A O3A -149.5(12) . . . . ?
F6A C43 C44A O4A 43.6(19) . . . . ?
F4B C43 C44B O3B -71(2) . . . . ?
F4B C43 C44B O4B 99.6(15) . . . . ?
F5B C43 C44B O3B 38(2) . . . . ?
F5B C43 C44B O4B -150.7(13) . . . . ?
F6B C43 C44B O3B 151.1(15) . . . . ?
F6B C43 C44B O4B -38(2) . . . . ?
