#------------------------------------------------------------------------------
#$Date: 2022-03-06 01:10:24 +0200 (Sun, 06 Mar 2022) $
#$Revision: 273463 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566578.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_1566578
loop_
_publ_author_name
'Connor, Gannon P.'
'Delony, Daniel'
'Weber, Jeremy E.'
'Mercado, Brandon Q.'
'Curley, Julia B.'
'Schneider, Sven'
'Mayer, James M.'
'Holland, Patrick L.'
_publ_section_title
;
 Facile conversion of ammonia to a nitride in a rhenium system that
 cleaves dinitrogen
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC04503B
_journal_year                    2022
_chemical_formula_moiety
'C32 H12 B F24, C20 H50 Cl N3 P2 Re, 0.5(O C4 H10)'
_chemical_formula_sum            'C54 H67 B Cl F24 N3 O0.5 P2 Re'
_chemical_formula_weight         1516.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-02 deposited with the CCDC.	2022-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                92.777(3)
_cell_angle_beta                 109.357(4)
_cell_angle_gamma                97.022(3)
_cell_formula_units_Z            2
_cell_length_a                   12.2681(5)
_cell_length_b                   15.3208(6)
_cell_length_c                   17.9247(8)
_cell_measurement_reflns_used    26404
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      65.8470
_cell_measurement_theta_min      2.6070
_cell_volume                     3140.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.16b (Rigaku OD, 2015)'
_computing_molecular_graphics
; 
Dolomanov, O.V.; Bourhis, L.J.; Gildea, R.J.; Howard, J.A.K.; Puschmann, H., 
OLEX2: A complete structure solution, refinement and analysis program 
(2009). J. Appl. Cryst., 42, 339-341. 
;
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1340
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            109426
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         2.625
_diffrn_source                   'microfocus rotating anode'
_exptl_absorpt_coefficient_mu    5.653
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.16b (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1518
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.890
_refine_diff_density_min         -1.947
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     928
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     295
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0550
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0619P)²+3.6271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1329
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8233
_reflns_number_total             10946
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc04503b2.cif
_cod_data_source_block           007b-17124
_cod_original_formula_sum        'C54 H67 B Cl F24 N3 O0.50 P2 Re'
_cod_database_code               1566578
_shelx_shelxl_version_number     2014/7
_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_min   0.765
_shelx_estimated_absorpt_t_max   0.946
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.89638(3) 0.38287(2) 0.81601(2) 0.04152(11) Uani 1 1 d . . . . .
Cl02 Cl 0.85702(15) 0.41832(11) 0.94117(9) 0.0498(4) Uani 1 1 d . . . . .
P1 P 0.79539(15) 0.49400(11) 0.74096(10) 0.0454(4) Uani 1 1 d . . . . .
P2 P 1.00739(16) 0.26343(10) 0.86109(10) 0.0446(4) Uani 1 1 d . . . . .
N3 N 1.0505(4) 0.4783(3) 0.8709(3) 0.0413(12) Uani 1 1 d . . . . .
H3A H 1.0488 0.5244 0.8406 0.050 Uiso 1 1 calc R U . . .
H3B H 1.1150 0.4525 0.8751 0.050 Uiso 1 1 calc R U . . .
H3C H 1.0528 0.4982 0.9201 0.050 Uiso 1 1 calc R U . . .
N1 N 0.8939(5) 0.3383(3) 0.7149(3) 0.0420(12) Uani 1 1 d . . . . .
N2 N 0.7309(5) 0.2940(4) 0.7877(3) 0.0543(15) Uani 1 1 d . . . . .
H2A H 0.6775 0.3099 0.7436 0.065 Uiso 1 1 calc R U . . .
H2B H 0.7042 0.2978 0.8292 0.065 Uiso 1 1 calc R U . . .
H2C H 0.7424 0.2375 0.7785 0.065 Uiso 1 1 calc R U . . .
C1 C 0.7468(6) 0.4331(4) 0.6420(4) 0.0489(16) Uani 1 1 d . . . . .
H1A H 0.6686 0.3987 0.6312 0.059 Uiso 1 1 calc R U . . .
H1B H 0.7405 0.4755 0.6014 0.059 Uiso 1 1 calc R U . . .
C2 C 0.8324(6) 0.3707(4) 0.6366(4) 0.0479(16) Uani 1 1 d . . . . .
H2D H 0.7894 0.3193 0.5979 0.058 Uiso 1 1 calc R U . . .
H2E H 0.8911 0.4017 0.6165 0.058 Uiso 1 1 calc R U . . .
C3 C 0.9405(7) 0.2558(4) 0.6963(4) 0.0503(17) Uani 1 1 d . . . . .
H3D H 1.0127 0.2732 0.6841 0.060 Uiso 1 1 calc R U . . .
H3E H 0.8822 0.2215 0.6485 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9670(7) 0.1972(4) 0.7654(4) 0.0533(18) Uani 1 1 d . . . . .
H4A H 1.0317 0.1647 0.7649 0.064 Uiso 1 1 calc R U . . .
H4B H 0.8973 0.1533 0.7585 0.064 Uiso 1 1 calc R U . . .
C5 C 0.6564(6) 0.5286(5) 0.7491(4) 0.0564(19) Uani 1 1 d . . . . .
C6 C 0.5870(7) 0.4502(5) 0.7728(5) 0.065(2) Uani 1 1 d . . . . .
H6A H 0.5660 0.4005 0.7316 0.097 Uiso 1 1 calc R U . . .
H6B H 0.5158 0.4681 0.7782 0.097 Uiso 1 1 calc R U . . .
H6C H 0.6352 0.4321 0.8235 0.097 Uiso 1 1 calc R U . . .
C7 C 0.5736(6) 0.5569(5) 0.6717(4) 0.063(2) Uani 1 1 d . . . . .
H7A H 0.6133 0.6083 0.6557 0.095 Uiso 1 1 calc R U . . .
H7B H 0.5033 0.5724 0.6804 0.095 Uiso 1 1 calc R U . . .
H7C H 0.5516 0.5081 0.6297 0.095 Uiso 1 1 calc R U . . .
C8 C 0.6884(7) 0.6033(5) 0.8169(5) 0.068(2) Uani 1 1 d . . . . .
H8A H 0.7429 0.5852 0.8652 0.102 Uiso 1 1 calc R U . . .
H8B H 0.6174 0.6154 0.8267 0.102 Uiso 1 1 calc R U . . .
H8C H 0.7250 0.6568 0.8018 0.102 Uiso 1 1 calc R U . . .
C9 C 0.8903(6) 0.5969(4) 0.7298(4) 0.0471(16) Uani 1 1 d . . . . .
C10 C 0.9835(6) 0.5666(4) 0.6986(4) 0.0463(16) Uani 1 1 d . . . . .
H10A H 1.0178 0.5192 0.7290 0.070 Uiso 1 1 calc R U . . .
H10B H 1.0448 0.6165 0.7045 0.070 Uiso 1 1 calc R U . . .
H10C H 0.9474 0.5446 0.6423 0.070 Uiso 1 1 calc R U . . .
C11 C 0.8258(7) 0.6581(5) 0.6698(4) 0.061(2) Uani 1 1 d . . . . .
H11A H 0.7828 0.6237 0.6187 0.092 Uiso 1 1 calc R U . . .
H11B H 0.8827 0.7049 0.6628 0.092 Uiso 1 1 calc R U . . .
H11C H 0.7710 0.6847 0.6898 0.092 Uiso 1 1 calc R U . . .
C12 C 0.9494(7) 0.6526(4) 0.8121(4) 0.0575(19) Uani 1 1 d . . . . .
H12A H 0.9041 0.7000 0.8159 0.086 Uiso 1 1 calc R U . . .
H12B H 1.0290 0.6783 0.8172 0.086 Uiso 1 1 calc R U . . .
H12C H 0.9522 0.6143 0.8548 0.086 Uiso 1 1 calc R U . . .
C13 C 0.9735(7) 0.1824(4) 0.9298(4) 0.0552(19) Uani 1 1 d . . . . .
C14 C 1.0021(9) 0.0893(5) 0.9158(5) 0.074(3) Uani 1 1 d . . . . .
H14A H 0.9589 0.0655 0.8607 0.111 Uiso 1 1 calc R U . . .
H14B H 0.9795 0.0506 0.9518 0.111 Uiso 1 1 calc R U . . .
H14C H 1.0861 0.0925 0.9260 0.111 Uiso 1 1 calc R U . . .
C15 C 0.8412(7) 0.1724(5) 0.9159(5) 0.065(2) Uani 1 1 d . . . . .
H15A H 0.8197 0.2302 0.9259 0.097 Uiso 1 1 calc R U . . .
H15B H 0.8225 0.1319 0.9521 0.097 Uiso 1 1 calc R U . . .
H15C H 0.7974 0.1487 0.8608 0.097 Uiso 1 1 calc R U . . .
C16 C 1.0352(7) 0.2210(5) 1.0160(4) 0.060(2) Uani 1 1 d . . . . .
H16A H 1.1199 0.2249 1.0290 0.091 Uiso 1 1 calc R U . . .
H16B H 1.0102 0.1828 1.0514 0.091 Uiso 1 1 calc R U . . .
H16C H 1.0152 0.2802 1.0229 0.091 Uiso 1 1 calc R U . . .
C17 C 1.1735(6) 0.2891(5) 0.8921(4) 0.0528(18) Uani 1 1 d . . . . .
C18 C 1.2374(7) 0.2070(5) 0.9073(5) 0.063(2) Uani 1 1 d . . . . .
H18A H 1.2290 0.1817 0.9546 0.095 Uiso 1 1 calc R U . . .
H18B H 1.3205 0.2246 0.9157 0.095 Uiso 1 1 calc R U . . .
H18C H 1.2032 0.1630 0.8613 0.095 Uiso 1 1 calc R U . . .
C19 C 1.2005(7) 0.3284(5) 0.8218(4) 0.0564(19) Uani 1 1 d . . . . .
H19A H 1.1832 0.2819 0.7784 0.085 Uiso 1 1 calc R U . . .
H19B H 1.2832 0.3537 0.8387 0.085 Uiso 1 1 calc R U . . .
H19C H 1.1522 0.3748 0.8035 0.085 Uiso 1 1 calc R U . . .
C20 C 1.2241(6) 0.3540(5) 0.9682(4) 0.0532(18) Uani 1 1 d . . . . .
H20A H 1.1609 0.3812 0.9775 0.080 Uiso 1 1 calc R U . . .
H20B H 1.2822 0.4001 0.9617 0.080 Uiso 1 1 calc R U . . .
H20C H 1.2611 0.3219 1.0136 0.080 Uiso 1 1 calc R U . . .
F1A F 0.1003(11) 0.4192(8) 0.5963(10) 0.065(3) Uani 0.62(3) 1 d D U P A 1
F1B F 0.139(3) 0.4013(14) 0.6086(16) 0.085(6) Uani 0.38(3) 1 d D U P A 2
F2A F 0.1508(18) 0.4822(9) 0.5060(5) 0.088(4) Uani 0.62(3) 1 d D U P A 1
F2B F 0.1000(18) 0.4849(14) 0.5156(11) 0.075(5) Uani 0.38(3) 1 d D U P A 2
F3A F 0.2696(8) 0.4137(7) 0.5908(12) 0.087(4) Uani 0.62(3) 1 d D U P A 1
F3B F 0.2652(14) 0.4432(17) 0.5509(14) 0.083(6) Uani 0.38(3) 1 d D U P A 2
F4 F 0.2693(5) 0.6291(5) 0.8886(3) 0.110(2) Uani 1 1 d . . . . .
F5 F 0.3714(6) 0.5302(3) 0.8807(3) 0.120(2) Uani 1 1 d . . . . .
F6 F 0.4473(4) 0.6647(3) 0.9011(3) 0.0790(14) Uani 1 1 d . . . . .
F7A F 0.6569(18) 0.8125(9) 0.8819(9) 0.075(4) Uani 0.59(3) 1 d D U P B 1
F7B F 0.685(3) 0.8275(15) 0.9007(13) 0.086(6) Uani 0.41(3) 1 d D U P B 2
F8A F 0.7641(15) 0.8662(16) 0.8171(11) 0.124(5) Uani 0.59(3) 1 d D U P B 1
F8B F 0.7291(16) 0.8376(12) 0.7982(11) 0.076(4) Uani 0.41(3) 1 d D U P B 2
F9A F 0.7470(13) 0.9421(7) 0.9174(8) 0.089(4) Uani 0.59(3) 1 d D U P B 1
F9B F 0.7832(13) 0.9471(9) 0.8801(19) 0.103(6) Uani 0.41(3) 1 d D U P B 2
F10 F 0.3247(4) 1.1303(3) 0.7618(3) 0.0785(13) Uani 1 1 d . . . . .
F11 F 0.4956(5) 1.1635(3) 0.8486(3) 0.0895(15) Uani 1 1 d . . . . .
F12 F 0.4711(5) 1.1740(3) 0.7269(3) 0.0775(14) Uani 1 1 d . . . . .
F13A F 0.0818(11) 0.9903(6) 0.7746(7) 0.075(3) Uani 0.510(15) 1 d D U P C 2
F13B F 0.0110(17) 0.9958(6) 0.7506(10) 0.097(5) Uani 0.490(15) 1 d D U P C 1
F14A F -0.0983(11) 0.9588(9) 0.7228(5) 0.077(4) Uani 0.510(15) 1 d D U P C 2
F14B F -0.1353(8) 0.8849(9) 0.7138(6) 0.080(4) Uani 0.490(15) 1 d D U P C 1
F15A F 0.006(2) 0.8698(17) 0.7955(12) 0.061(4) Uani 0.490(15) 1 d D U P C 1
F15B F 0.031(2) 0.8610(17) 0.7888(12) 0.062(4) Uani 0.510(15) 1 d D U P C 2
F16 F -0.0624(4) 0.8938(3) 0.3905(3) 0.0788(13) Uani 1 1 d . . . . .
F17 F -0.1581(4) 0.7748(3) 0.4030(3) 0.0781(13) Uani 1 1 d . . . . .
F18 F -0.2050(4) 0.8971(3) 0.4345(3) 0.0872(15) Uani 1 1 d . . . . .
F19A F 0.3052(9) 1.0274(5) 0.4185(5) 0.072(3) Uani 0.615(12) 1 d D U P D 1
F19B F 0.2209(10) 0.9728(9) 0.3754(7) 0.067(4) Uani 0.385(12) 1 d D U P D 2
F20A F 0.2854(11) 0.9341(12) 0.3143(6) 0.070(3) Uani 0.615(12) 1 d D U P D 1
F20B F 0.3214(16) 0.9274(19) 0.3124(8) 0.060(5) Uani 0.385(12) 1 d D U P D 2
F21A F 0.4505(6) 1.0067(5) 0.3882(5) 0.058(2) Uani 0.615(12) 1 d D U P D 1
F21B F 0.4016(17) 1.0352(9) 0.4042(10) 0.107(6) Uani 0.385(12) 1 d D U P D 2
F22 F 0.6672(4) 0.7446(3) 0.5214(3) 0.0680(12) Uani 1 1 d . . . . .
F23 F 0.5392(3) 0.6284(2) 0.4989(2) 0.0564(10) Uani 1 1 d . . . . .
F24 F 0.5576(4) 0.6985(3) 0.4014(2) 0.0663(12) Uani 1 1 d . . . . .
C21 C 0.2901(6) 0.7096(4) 0.6633(4) 0.0437(15) Uani 1 1 d . . . . .
C22 C 0.2443(6) 0.6329(4) 0.6116(4) 0.0452(16) Uani 1 1 d . . . . .
H22 H 0.2177 0.6379 0.5560 0.054 Uiso 1 1 calc R U . . .
C23 C 0.2362(6) 0.5491(4) 0.6383(4) 0.0453(16) Uani 1 1 d D . . . .
C24 C 0.2736(6) 0.5399(4) 0.7197(4) 0.0479(16) Uani 1 1 d . . . . .
H24 H 0.2703 0.4832 0.7387 0.058 Uiso 1 1 calc R U . . .
C25 C 0.3159(6) 0.6160(4) 0.7724(4) 0.0477(16) Uani 1 1 d . . . . .
C26 C 0.3227(6) 0.6991(4) 0.7438(4) 0.0448(15) Uani 1 1 d . . . . .
H26 H 0.3507 0.7502 0.7808 0.054 Uiso 1 1 calc R U . . .
C27 C 0.1895(6) 0.4701(4) 0.5832(4) 0.0578(17) Uani 1 1 d D U . . .
C28 C 0.3515(7) 0.6104(6) 0.8593(5) 0.064(2) Uani 1 1 d . . . . .
C29 C 0.3894(6) 0.8812(4) 0.6960(4) 0.0427(15) Uani 1 1 d . . . . .
C30 C 0.4982(6) 0.8592(4) 0.7417(4) 0.0492(17) Uani 1 1 d . . . . .
H30 H 0.5153 0.8017 0.7323 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5825(6) 0.9187(5) 0.8007(4) 0.0555(18) Uani 1 1 d D . . . .
C32 C 0.5615(7) 1.0046(5) 0.8141(4) 0.0538(18) Uani 1 1 d . . . . .
H32 H 0.6167 1.0450 0.8549 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4587(6) 1.0290(4) 0.7668(4) 0.0465(16) Uani 1 1 d . . . . .
C34 C 0.3744(6) 0.9690(4) 0.7100(4) 0.0457(16) Uani 1 1 d . . . . .
H34 H 0.3037 0.9882 0.6794 0.055 Uiso 1 1 calc R U . . .
C35 C 0.6871(6) 0.8878(5) 0.8483(5) 0.078(2) Uani 1 1 d D U . . .
C36 C 0.4370(7) 1.1224(5) 0.7760(4) 0.0558(19) Uani 1 1 d . . . . .
C38 C 0.1265(6) 0.8588(4) 0.6728(4) 0.0506(17) Uani 1 1 d . . . . .
H38 H 0.1793 0.8593 0.7255 0.061 Uiso 1 1 calc R U . . .
C39 C 0.0172(7) 0.8831(5) 0.6622(4) 0.0545(19) Uani 1 1 d D . . . .
C40 C -0.0621(6) 0.8830(4) 0.5858(5) 0.0544(18) Uani 1 1 d . . . . .
H40 H -0.1364 0.9008 0.5777 0.065 Uiso 1 1 calc R U . . .
C41 C -0.0304(6) 0.8563(4) 0.5219(4) 0.0479(16) Uani 1 1 d . . . . .
C42 C 0.0793(6) 0.8313(4) 0.5334(4) 0.0480(16) Uani 1 1 d . . . . .
H42 H 0.0980 0.8124 0.4884 0.058 Uiso 1 1 calc R U . . .
C43 C 0.1627(6) 0.8334(4) 0.6093(4) 0.0432(15) Uani 1 1 d . . . . .
C44 C -0.0100(7) 0.9134(5) 0.7308(4) 0.073(2) Uani 1 1 d D U . . .
C45 C -0.1131(7) 0.8555(5) 0.4386(5) 0.0583(19) Uani 1 1 d . . . . .
C46 C 0.3408(5) 0.8121(4) 0.5532(4) 0.0413(15) Uani 1 1 d . . . . .
C47 C 0.3193(6) 0.8782(4) 0.5022(4) 0.0484(17) Uani 1 1 d . . . . .
H47 H 0.2682 0.9178 0.5079 0.058 Uiso 1 1 calc R U . . .
C48 C 0.3686(6) 0.8897(4) 0.4429(4) 0.0473(16) Uani 1 1 d D . . . .
C49 C 0.4453(6) 0.8338(4) 0.4333(4) 0.0466(16) Uani 1 1 d . . . . .
H49 H 0.4803 0.8414 0.3937 0.056 Uiso 1 1 calc R U . . .
C50 C 0.4693(6) 0.7666(4) 0.4834(4) 0.0453(16) Uani 1 1 d . . . . .
C51 C 0.4189(6) 0.7559(4) 0.5422(4) 0.0448(15) Uani 1 1 d . . . . .
H51 H 0.4373 0.7097 0.5758 0.054 Uiso 1 1 calc R U . . .
C52 C 0.3411(6) 0.9586(5) 0.3896(4) 0.0669(18) Uani 1 1 d D U . . .
C53 C 0.5578(6) 0.7098(5) 0.4766(4) 0.0513(17) Uani 1 1 d . . . . .
B1 B 0.2938(7) 0.8081(5) 0.6291(4) 0.0401(17) Uani 1 1 d . . . . .
C1A C 0.306(2) 0.913(2) 0.9123(17) 0.108(9) Uani 0.5 1 d D U P E -1
H1AA H 0.2690 0.8533 0.8889 0.162 Uiso 0.5 1 calc R U P E -1
H1AB H 0.2657 0.9349 0.9470 0.162 Uiso 0.5 1 calc R U P E -1
H1AC H 0.3004 0.9523 0.8699 0.162 Uiso 0.5 1 calc R U P E -1
C2A C 0.4302(19) 0.9125(16) 0.9593(13) 0.101(6) Uani 0.5 1 d D U P E -1
H2AA H 0.4368 0.8731 1.0023 0.121 Uiso 0.5 1 calc R U P E -1
H2AB H 0.4716 0.8906 0.9249 0.121 Uiso 0.5 1 calc R U P E -1
O3A O 0.482(2) 1.003(2) 0.993(2) 0.091(6) Uani 0.5 1 d D U P E -1
C4A C 0.6067(16) 1.0107(15) 1.0378(11) 0.095(6) Uani 0.5 1 d D U P E -1
H4AA H 0.6495 0.9946 1.0022 0.114 Uiso 0.5 1 calc R U P E -1
H4AB H 0.6205 0.9706 1.0806 0.114 Uiso 0.5 1 calc R U P E -1
C5A C 0.647(2) 1.1041(19) 1.072(2) 0.120(11) Uani 0.5 1 d D U P E -1
H5AA H 0.7308 1.1117 1.1026 0.179 Uiso 0.5 1 calc R U P E -1
H5AB H 0.6329 1.1430 1.0290 0.179 Uiso 0.5 1 calc R U P E -1
H5AC H 0.6041 1.1191 1.1071 0.179 Uiso 0.5 1 calc R U P E -1
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'
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'
P P 0.2955 0.4335 '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_
_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 Re1 N3 109.6(2) . . ?
N1 Re1 N2 84.8(2) . . ?
N3 Re1 N2 165.58(19) . . ?
N1 Re1 P1 82.95(15) . . ?
N3 Re1 P1 90.97(13) . . ?
N2 Re1 P1 90.69(16) . . ?
N1 Re1 P2 83.22(15) . . ?
N3 Re1 P2 90.50(13) . . ?
N2 Re1 P2 91.40(16) . . ?
P1 Re1 P2 165.77(6) . . ?
N1 Re1 Cl02 166.98(16) . . ?
N3 Re1 Cl02 83.42(14) . . ?
N2 Re1 Cl02 82.16(15) . . ?
P1 Re1 Cl02 97.18(6) . . ?
P2 Re1 Cl02 97.05(6) . . ?
C1 P1 C5 103.6(3) . . ?
C1 P1 C9 103.1(3) . . ?
C5 P1 C9 107.8(3) . . ?
C1 P1 Re1 97.9(2) . . ?
C5 P1 Re1 124.1(2) . . ?
C9 P1 Re1 116.6(2) . . ?
C4 P2 C13 104.2(3) . . ?
C4 P2 C17 102.8(3) . . ?
C13 P2 C17 107.1(3) . . ?
C4 P2 Re1 98.4(2) . . ?
C13 P2 Re1 123.4(2) . . ?
C17 P2 Re1 117.4(2) . . ?
Re1 N3 H3A 109.5 . . ?
Re1 N3 H3B 109.5 . . ?
H3A N3 H3B 109.5 . . ?
Re1 N3 H3C 109.5 . . ?
H3A N3 H3C 109.5 . . ?
H3B N3 H3C 109.5 . . ?
C2 N1 C3 106.2(5) . . ?
C2 N1 Re1 126.8(4) . . ?
C3 N1 Re1 126.6(4) . . ?
Re1 N2 H2A 109.5 . . ?
Re1 N2 H2B 109.5 . . ?
H2A N2 H2B 109.5 . . ?
Re1 N2 H2C 109.5 . . ?
H2A N2 H2C 109.5 . . ?
H2B N2 H2C 109.5 . . ?
C2 C1 P1 110.9(4) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C1 112.6(5) . . ?
N1 C2 H2D 109.1 . . ?
C1 C2 H2D 109.1 . . ?
N1 C2 H2E 109.1 . . ?
C1 C2 H2E 109.1 . . ?
H2D C2 H2E 107.8 . . ?
N1 C3 C4 112.3(5) . . ?
N1 C3 H3D 109.2 . . ?
C4 C3 H3D 109.2 . . ?
N1 C3 H3E 109.2 . . ?
C4 C3 H3E 109.2 . . ?
H3D C3 H3E 107.9 . . ?
C3 C4 P2 111.1(4) . . ?
C3 C4 H4A 109.4 . . ?
P2 C4 H4A 109.4 . . ?
C3 C4 H4B 109.4 . . ?
P2 C4 H4B 109.4 . . ?
H4A C4 H4B 108.0 . . ?
C7 C5 C8 110.4(6) . . ?
C7 C5 C6 106.8(6) . . ?
C8 C5 C6 106.7(6) . . ?
C7 C5 P1 114.5(5) . . ?
C8 C5 P1 109.1(5) . . ?
C6 C5 P1 109.1(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 106.0(5) . . ?
C10 C9 C12 110.4(6) . . ?
C11 C9 C12 107.8(5) . . ?
C10 C9 P1 107.6(4) . . ?
C11 C9 P1 115.2(5) . . ?
C12 C9 P1 109.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C14 111.5(6) . . ?
C16 C13 C15 106.3(6) . . ?
C14 C13 C15 106.9(6) . . ?
C16 C13 P2 109.3(5) . . ?
C14 C13 P2 114.0(5) . . ?
C15 C13 P2 108.4(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 111.5(6) . . ?
C19 C17 C18 105.5(6) . . ?
C20 C17 C18 107.8(6) . . ?
C19 C17 P2 106.7(5) . . ?
C20 C17 P2 110.7(5) . . ?
C18 C17 P2 114.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 116.5(6) . . ?
C26 C21 B1 122.4(6) . . ?
C22 C21 B1 120.9(6) . . ?
C21 C22 C23 122.5(6) . . ?
C21 C22 H22 118.8 . . ?
C23 C22 H22 118.8 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 C27 118.6(6) . . ?
C22 C23 C27 121.4(6) . . ?
C25 C24 C23 118.4(6) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 C28 120.7(6) . . ?
C26 C25 C28 119.0(7) . . ?
C21 C26 C25 122.3(6) . . ?
C21 C26 H26 118.9 . . ?
C25 C26 H26 118.9 . . ?
F1B C27 F3B 109.6(12) . . ?
F2A C27 F1A 105.7(10) . . ?
F2A C27 F3A 105.1(8) . . ?
F1A C27 F3A 102.6(7) . . ?
F1B C27 F2B 101.8(13) . . ?
F3B C27 F2B 100.8(10) . . ?
F1B C27 C23 116.8(14) . . ?
F2A C27 C23 116.5(8) . . ?
F3B C27 C23 113.9(10) . . ?
F1A C27 C23 113.4(8) . . ?
F3A C27 C23 112.2(7) . . ?
F2B C27 C23 112.0(10) . . ?
F6 C28 F5 105.7(7) . . ?
F6 C28 F4 105.7(7) . . ?
F5 C28 F4 104.5(7) . . ?
F6 C28 C25 114.1(6) . . ?
F5 C28 C25 113.6(7) . . ?
F4 C28 C25 112.4(7) . . ?
C34 C29 C30 114.9(6) . . ?
C34 C29 B1 124.7(6) . . ?
C30 C29 B1 120.3(6) . . ?
C31 C30 C29 122.7(6) . . ?
C31 C30 H30 118.6 . . ?
C29 C30 H30 118.6 . . ?
C32 C31 C30 120.0(6) . . ?
C32 C31 C35 121.5(7) . . ?
C30 C31 C35 118.5(6) . . ?
C33 C32 C31 118.2(7) . . ?
C33 C32 H32 120.9 . . ?
C31 C32 H32 120.9 . . ?
C32 C33 C34 121.4(6) . . ?
C32 C33 C36 119.5(7) . . ?
C34 C33 C36 119.1(6) . . ?
C33 C34 C29 122.7(6) . . ?
C33 C34 H34 118.7 . . ?
C29 C34 H34 118.7 . . ?
F9B C35 F7B 108.6(13) . . ?
F8A C35 F9A 107.6(9) . . ?
F8A C35 F7A 104.8(13) . . ?
F9A C35 F7A 98.8(9) . . ?
F9B C35 F8B 97.1(12) . . ?
F7B C35 F8B 98.0(14) . . ?
F8A C35 C31 120.9(11) . . ?
F9B C35 C31 117.8(10) . . ?
F7B C35 C31 121.7(16) . . ?
F9A C35 C31 113.1(8) . . ?
F7A C35 C31 109.1(10) . . ?
F8B C35 C31 108.8(10) . . ?
F10 C36 F11 105.9(6) . . ?
F10 C36 F12 105.5(6) . . ?
F11 C36 F12 104.2(6) . . ?
F10 C36 C33 113.9(6) . . ?
F11 C36 C33 113.5(6) . . ?
F12 C36 C33 112.9(6) . . ?
C39 C38 C43 123.2(7) . . ?
C39 C38 H38 118.4 . . ?
C43 C38 H38 118.4 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 C44 119.4(7) . . ?
C40 C39 C44 120.8(6) . . ?
C41 C40 C39 118.6(6) . . ?
C41 C40 H40 120.7 . . ?
C39 C40 H40 120.7 . . ?
C40 C41 C42 121.0(7) . . ?
C40 C41 C45 120.3(6) . . ?
C42 C41 C45 118.7(6) . . ?
C41 C42 C43 122.0(6) . . ?
C41 C42 H42 119.0 . . ?
C43 C42 H42 119.0 . . ?
C42 C43 C38 115.4(6) . . ?
C42 C43 B1 125.9(6) . . ?
C38 C43 B1 118.7(6) . . ?
F13B C44 F15A 109.7(15) . . ?
F14A C44 F15B 125.8(10) . . ?
F13B C44 C39 116.7(8) . . ?
F14A C44 C39 120.8(7) . . ?
F15A C44 C39 123.9(10) . . ?
F15B C44 C39 108.2(10) . . ?
F13B C44 F14B 107.9(9) . . ?
F15A C44 F14B 85.5(13) . . ?
C39 C44 F14B 107.3(7) . . ?
F14A C44 F13A 93.9(8) . . ?
F15B C44 F13A 92.0(15) . . ?
C39 C44 F13A 107.6(7) . . ?
F17 C45 F16 104.5(6) . . ?
F17 C45 F18 105.6(6) . . ?
F16 C45 F18 106.5(6) . . ?
F17 C45 C41 113.5(6) . . ?
F16 C45 C41 113.0(6) . . ?
F18 C45 C41 113.0(6) . . ?
C47 C46 C51 115.5(6) . . ?
C47 C46 B1 122.0(5) . . ?
C51 C46 B1 121.9(5) . . ?
C46 C47 C48 123.6(6) . . ?
C46 C47 H47 118.2 . . ?
C48 C47 H47 118.2 . . ?
C49 C48 C47 119.9(6) . . ?
C49 C48 C52 118.5(6) . . ?
C47 C48 C52 121.6(6) . . ?
C48 C49 C50 118.3(6) . . ?
C48 C49 H49 120.9 . . ?
C50 C49 H49 120.9 . . ?
C49 C50 C51 121.1(6) . . ?
C49 C50 C53 118.4(6) . . ?
C51 C50 C53 120.4(6) . . ?
C50 C51 C46 121.6(6) . . ?
C50 C51 H51 119.2 . . ?
C46 C51 H51 119.2 . . ?
F20A C52 F19A 114.7(9) . . ?
F21B C52 F20B 109.3(14) . . ?
F21B C52 C48 122.6(9) . . ?
F20A C52 C48 117.6(10) . . ?
F19A C52 C48 114.6(6) . . ?
F20B C52 C48 111.3(13) . . ?
F21B C52 F19B 106.0(11) . . ?
F20B C52 F19B 94.6(9) . . ?
C48 C52 F19B 109.2(7) . . ?
F20A C52 F21A 101.9(9) . . ?
F19A C52 F21A 96.3(6) . . ?
C48 C52 F21A 108.3(6) . . ?
F22 C53 F23 106.4(5) . . ?
F22 C53 F24 106.3(6) . . ?
F23 C53 F24 106.2(5) . . ?
F22 C53 C50 112.4(6) . . ?
F23 C53 C50 112.9(6) . . ?
F24 C53 C50 112.1(5) . . ?
C43 B1 C29 110.6(5) . . ?
C43 B1 C46 113.5(5) . . ?
C29 B1 C46 102.9(5) . . ?
C43 B1 C21 105.9(5) . . ?
C29 B1 C21 110.5(5) . . ?
C46 B1 C21 113.5(5) . . ?
C2A C1A H1AA 109.5 . . ?
C2A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
C2A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O3A C2A C1A 108(3) . . ?
O3A C2A H2AA 110.2 . . ?
C1A C2A H2AA 110.2 . . ?
O3A C2A H2AB 110.2 . . ?
C1A C2A H2AB 110.2 . . ?
H2AA C2A H2AB 108.5 . . ?
C4A O3A C2A 112(3) . . ?
O3A C4A C5A 107(3) . . ?
O3A C4A H4AA 110.3 . . ?
C5A C4A H4AA 110.3 . . ?
O3A C4A H4AB 110.3 . . ?
C5A C4A H4AB 110.3 . . ?
H4AA C4A H4AB 108.6 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
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 N1 1.894(5) . ?
Re1 N3 2.152(5) . ?
Re1 N2 2.192(6) . ?
Re1 P1 2.4241(17) . ?
Re1 P2 2.4248(16) . ?
Re1 Cl02 2.4951(16) . ?
P1 C1 1.837(7) . ?
P1 C5 1.895(7) . ?
P1 C9 1.902(7) . ?
P2 C4 1.833(7) . ?
P2 C13 1.896(7) . ?
P2 C17 1.910(8) . ?
N3 H3A 0.9100 . ?
N3 H3B 0.9100 . ?
N3 H3C 0.9100 . ?
N1 C2 1.498(8) . ?
N1 C3 1.516(8) . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
N2 H2C 0.9100 . ?
C1 C2 1.526(9) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2D 0.9900 . ?
C2 H2E 0.9900 . ?
C3 C4 1.536(9) . ?
C3 H3D 0.9900 . ?
C3 H3E 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C7 1.542(9) . ?
C5 C8 1.542(10) . ?
C5 C6 1.545(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.539(9) . ?
C9 C11 1.541(9) . ?
C9 C12 1.565(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.529(10) . ?
C13 C14 1.538(9) . ?
C13 C15 1.545(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.536(9) . ?
C17 C20 1.547(9) . ?
C17 C18 1.549(9) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
F1A C27 1.358(9) . ?
F1B C27 1.335(12) . ?
F2A C27 1.336(9) . ?
F2B C27 1.389(12) . ?
F3A C27 1.364(9) . ?
F3B C27 1.338(11) . ?
F4 C28 1.335(9) . ?
F5 C28 1.331(9) . ?
F6 C28 1.324(9) . ?
F7A C35 1.392(11) . ?
F7B C35 1.352(13) . ?
F8A C35 1.314(11) . ?
F8B C35 1.415(12) . ?
F9A C35 1.383(10) . ?
F9B C35 1.336(11) . ?
F10 C36 1.338(8) . ?
F11 C36 1.341(8) . ?
F12 C36 1.343(8) . ?
F13A C44 1.507(11) . ?
F13B C44 1.266(11) . ?
F14A C44 1.330(9) . ?
F14B C44 1.470(10) . ?
F15A C44 1.336(12) . ?
F15B C44 1.345(11) . ?
F16 C45 1.338(9) . ?
F17 C45 1.329(8) . ?
F18 C45 1.344(8) . ?
F19A C52 1.336(8) . ?
F19B C52 1.456(10) . ?
F20A C52 1.307(10) . ?
F20B C52 1.374(12) . ?
F21A C52 1.457(9) . ?
F21B C52 1.274(11) . ?
F22 C53 1.342(8) . ?
F23 C53 1.343(8) . ?
F24 C53 1.350(8) . ?
C21 C26 1.386(9) . ?
C21 C22 1.395(9) . ?
C21 B1 1.657(9) . ?
C22 C23 1.397(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(9) . ?
C23 C27 1.451(8) . ?
C24 C25 1.393(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(9) . ?
C25 C28 1.482(10) . ?
C26 H26 0.9500 . ?
C29 C34 1.402(9) . ?
C29 C30 1.406(9) . ?
C29 B1 1.638(10) . ?
C30 C31 1.403(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.397(10) . ?
C31 C35 1.435(8) . ?
C32 C33 1.374(9) . ?
C32 H32 0.9500 . ?
C33 C34 1.389(9) . ?
C33 C36 1.497(9) . ?
C34 H34 0.9500 . ?
C38 C39 1.391(9) . ?
C38 C43 1.406(9) . ?
C38 H38 0.9500 . ?
C39 C40 1.392(10) . ?
C39 C44 1.446(8) . ?
C40 C41 1.386(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.396(9) . ?
C41 C45 1.499(10) . ?
C42 C43 1.402(9) . ?
C42 H42 0.9500 . ?
C43 B1 1.628(10) . ?
C46 C47 1.388(9) . ?
C46 C51 1.417(9) . ?
C46 B1 1.645(9) . ?
C47 C48 1.393(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.392(9) . ?
C48 C52 1.454(8) . ?
C49 C50 1.393(9) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(9) . ?
C50 C53 1.504(9) . ?
C51 H51 0.9500 . ?
C1A C2A 1.48(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C2A O3A 1.47(2) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
O3A C4A 1.46(2) . ?
C4A C5A 1.49(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C5A H5AA 0.9800 . ?
C5A H5AB 0.9800 . ?
C5A H5AC 0.9800 . ?
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
N3 Re1 N1 C2 -95.1(5) . . . . ?
N2 Re1 N1 C2 84.8(5) . . . . ?
P1 Re1 N1 C2 -6.6(5) . . . . ?
P2 Re1 N1 C2 176.8(5) . . . . ?
Cl02 Re1 N1 C2 84.8(8) . . . . ?
N3 Re1 N1 C3 93.4(5) . . . . ?
N2 Re1 N1 C3 -86.7(5) . . . . ?
P1 Re1 N1 C3 -178.1(5) . . . . ?
P2 Re1 N1 C3 5.3(5) . . . . ?
Cl02 Re1 N1 C3 -86.7(9) . . . . ?
C5 P1 C1 C2 -157.9(5) . . . . ?
C9 P1 C1 C2 89.8(5) . . . . ?
Re1 P1 C1 C2 -29.9(5) . . . . ?
C3 N1 C2 C1 160.6(6) . . . . ?
Re1 N1 C2 C1 -12.3(8) . . . . ?
P1 C1 C2 N1 29.5(7) . . . . ?
C2 N1 C3 C4 -159.8(6) . . . . ?
Re1 N1 C3 C4 13.1(8) . . . . ?
N1 C3 C4 P2 -29.2(8) . . . . ?
C13 P2 C4 C3 156.7(5) . . . . ?
C17 P2 C4 C3 -91.6(6) . . . . ?
Re1 P2 C4 C3 29.1(5) . . . . ?
C1 P1 C5 C7 -38.6(6) . . . . ?
C9 P1 C5 C7 70.1(6) . . . . ?
Re1 P1 C5 C7 -148.1(5) . . . . ?
C1 P1 C5 C8 -162.9(5) . . . . ?
C9 P1 C5 C8 -54.1(6) . . . . ?
Re1 P1 C5 C8 87.7(5) . . . . ?
C1 P1 C5 C6 81.0(5) . . . . ?
C9 P1 C5 C6 -170.3(5) . . . . ?
Re1 P1 C5 C6 -28.5(6) . . . . ?
C4 P2 C13 C16 163.5(5) . . . . ?
C17 P2 C13 C16 55.1(6) . . . . ?
Re1 P2 C13 C16 -86.2(6) . . . . ?
C4 P2 C13 C14 38.0(7) . . . . ?
C17 P2 C13 C14 -70.5(7) . . . . ?
Re1 P2 C13 C14 148.2(5) . . . . ?
C4 P2 C13 C15 -81.0(5) . . . . ?
C17 P2 C13 C15 170.6(5) . . . . ?
Re1 P2 C13 C15 29.3(6) . . . . ?
C26 C21 C22 C23 -2.9(9) . . . . ?
B1 C21 C22 C23 -177.8(6) . . . . ?
C21 C22 C23 C24 0.6(10) . . . . ?
C21 C22 C23 C27 -179.2(6) . . . . ?
C22 C23 C24 C25 1.5(9) . . . . ?
C27 C23 C24 C25 -178.6(6) . . . . ?
C23 C24 C25 C26 -1.4(10) . . . . ?
C23 C24 C25 C28 177.0(6) . . . . ?
C22 C21 C26 C25 3.1(9) . . . . ?
B1 C21 C26 C25 177.9(6) . . . . ?
C24 C25 C26 C21 -1.0(10) . . . . ?
C28 C25 C26 C21 -179.4(7) . . . . ?
C24 C23 C27 F1B 28.2(18) . . . . ?
C22 C23 C27 F1B -151.9(16) . . . . ?
C24 C23 C27 F2A 177.6(12) . . . . ?
C22 C23 C27 F2A -2.5(14) . . . . ?
C24 C23 C27 F3B -101.3(16) . . . . ?
C22 C23 C27 F3B 78.6(16) . . . . ?
C24 C23 C27 F1A 54.5(11) . . . . ?
C22 C23 C27 F1A -125.6(9) . . . . ?
C24 C23 C27 F3A -61.1(12) . . . . ?
C22 C23 C27 F3A 118.7(11) . . . . ?
C24 C23 C27 F2B 145.1(13) . . . . ?
C22 C23 C27 F2B -35.0(15) . . . . ?
C24 C25 C28 F6 139.8(7) . . . . ?
C26 C25 C28 F6 -41.8(10) . . . . ?
C24 C25 C28 F5 18.5(10) . . . . ?
C26 C25 C28 F5 -163.0(7) . . . . ?
C24 C25 C28 F4 -99.9(8) . . . . ?
C26 C25 C28 F4 78.6(9) . . . . ?
C34 C29 C30 C31 4.1(9) . . . . ?
B1 C29 C30 C31 -178.9(6) . . . . ?
C29 C30 C31 C32 -2.1(11) . . . . ?
C29 C30 C31 C35 175.2(6) . . . . ?
C30 C31 C32 C33 -1.9(10) . . . . ?
C35 C31 C32 C33 -179.1(7) . . . . ?
C31 C32 C33 C34 3.7(10) . . . . ?
C31 C32 C33 C36 -175.9(6) . . . . ?
C32 C33 C34 C29 -1.5(10) . . . . ?
C36 C33 C34 C29 178.0(6) . . . . ?
C30 C29 C34 C33 -2.3(9) . . . . ?
B1 C29 C34 C33 -179.1(6) . . . . ?
C32 C31 C35 F8A -115.0(15) . . . . ?
C30 C31 C35 F8A 67.7(16) . . . . ?
C32 C31 C35 F9B -29(2) . . . . ?
C30 C31 C35 F9B 153.8(18) . . . . ?
C32 C31 C35 F7B 109.4(16) . . . . ?
C30 C31 C35 F7B -67.8(18) . . . . ?
C32 C31 C35 F9A 14.6(13) . . . . ?
C30 C31 C35 F9A -162.6(10) . . . . ?
C32 C31 C35 F7A 123.5(11) . . . . ?
C30 C31 C35 F7A -53.7(12) . . . . ?
C32 C31 C35 F8B -138.1(10) . . . . ?
C30 C31 C35 F8B 44.7(12) . . . . ?
C32 C33 C36 F10 -147.2(7) . . . . ?
C34 C33 C36 F10 33.2(9) . . . . ?
C32 C33 C36 F11 -25.9(9) . . . . ?
C34 C33 C36 F11 154.6(6) . . . . ?
C32 C33 C36 F12 92.5(8) . . . . ?
C34 C33 C36 F12 -87.1(8) . . . . ?
C43 C38 C39 C40 0.0(11) . . . . ?
C43 C38 C39 C44 -176.3(6) . . . . ?
C38 C39 C40 C41 1.5(10) . . . . ?
C44 C39 C40 C41 177.7(7) . . . . ?
C39 C40 C41 C42 -1.0(10) . . . . ?
C39 C40 C41 C45 -179.8(6) . . . . ?
C40 C41 C42 C43 -1.1(10) . . . . ?
C45 C41 C42 C43 177.7(6) . . . . ?
C41 C42 C43 C38 2.5(9) . . . . ?
C41 C42 C43 B1 -178.4(6) . . . . ?
C39 C38 C43 C42 -1.9(10) . . . . ?
C39 C38 C43 B1 178.8(6) . . . . ?
C38 C39 C44 F13B 91.8(13) . . . . ?
C40 C39 C44 F13B -84.4(13) . . . . ?
C38 C39 C44 F14A 161.8(10) . . . . ?
C40 C39 C44 F14A -14.4(13) . . . . ?
C38 C39 C44 F15A -50.8(19) . . . . ?
C40 C39 C44 F15A 133.0(18) . . . . ?
C38 C39 C44 F15B -42.2(17) . . . . ?
C40 C39 C44 F15B 141.5(15) . . . . ?
C38 C39 C44 F14B -147.1(8) . . . . ?
C40 C39 C44 F14B 36.7(10) . . . . ?
C38 C39 C44 F13A 56.1(9) . . . . ?
C40 C39 C44 F13A -120.2(8) . . . . ?
C40 C41 C45 F17 -108.9(7) . . . . ?
C42 C41 C45 F17 72.2(9) . . . . ?
C40 C41 C45 F16 132.3(7) . . . . ?
C42 C41 C45 F16 -46.5(8) . . . . ?
C40 C41 C45 F18 11.3(10) . . . . ?
C42 C41 C45 F18 -167.5(6) . . . . ?
C51 C46 C47 C48 0.7(10) . . . . ?
B1 C46 C47 C48 172.5(6) . . . . ?
C46 C47 C48 C49 -0.9(11) . . . . ?
C46 C47 C48 C52 178.5(7) . . . . ?
C47 C48 C49 C50 0.8(10) . . . . ?
C52 C48 C49 C50 -178.6(6) . . . . ?
C48 C49 C50 C51 -0.6(10) . . . . ?
C48 C49 C50 C53 -176.2(6) . . . . ?
C49 C50 C51 C46 0.5(10) . . . . ?
C53 C50 C51 C46 176.0(6) . . . . ?
C47 C46 C51 C50 -0.5(10) . . . . ?
B1 C46 C51 C50 -172.2(6) . . . . ?
C49 C48 C52 F21B -88.7(15) . . . . ?
C47 C48 C52 F21B 91.8(15) . . . . ?
C49 C48 C52 F20A 64.6(11) . . . . ?
C47 C48 C52 F20A -114.8(10) . . . . ?
C49 C48 C52 F19A -156.2(8) . . . . ?
C47 C48 C52 F19A 24.3(11) . . . . ?
C49 C48 C52 F20B 43.4(13) . . . . ?
C47 C48 C52 F20B -136.1(11) . . . . ?
C49 C48 C52 F19B 146.5(8) . . . . ?
C47 C48 C52 F19B -32.9(10) . . . . ?
C49 C48 C52 F21A -50.1(9) . . . . ?
C47 C48 C52 F21A 130.4(7) . . . . ?
C49 C50 C53 F22 86.9(8) . . . . ?
C51 C50 C53 F22 -88.8(8) . . . . ?
C49 C50 C53 F23 -152.7(6) . . . . ?
C51 C50 C53 F23 31.7(9) . . . . ?
C49 C50 C53 F24 -32.8(9) . . . . ?
C51 C50 C53 F24 151.6(6) . . . . ?
C42 C43 B1 C29 135.2(6) . . . . ?
C38 C43 B1 C29 -45.6(7) . . . . ?
C42 C43 B1 C46 20.1(9) . . . . ?
C38 C43 B1 C46 -160.7(6) . . . . ?
C42 C43 B1 C21 -105.0(7) . . . . ?
C38 C43 B1 C21 74.2(7) . . . . ?
C34 C29 B1 C43 -25.2(8) . . . . ?
C30 C29 B1 C43 158.2(5) . . . . ?
C34 C29 B1 C46 96.4(7) . . . . ?
C30 C29 B1 C46 -80.2(6) . . . . ?
C34 C29 B1 C21 -142.1(6) . . . . ?
C30 C29 B1 C21 41.3(8) . . . . ?
C47 C46 B1 C43 40.0(9) . . . . ?
C51 C46 B1 C43 -148.8(6) . . . . ?
C47 C46 B1 C29 -79.6(7) . . . . ?
C51 C46 B1 C29 91.6(7) . . . . ?
C47 C46 B1 C21 160.9(6) . . . . ?
C51 C46 B1 C21 -27.8(9) . . . . ?
C26 C21 B1 C43 -94.7(7) . . . . ?
C22 C21 B1 C43 79.9(7) . . . . ?
C26 C21 B1 C29 25.1(8) . . . . ?
C22 C21 B1 C29 -160.3(6) . . . . ?
C26 C21 B1 C46 140.1(6) . . . . ?
C22 C21 B1 C46 -45.2(8) . . . . ?
C1A C2A O3A C4A -177(2) . . . . ?
C2A O3A C4A C5A -177(3) . . . . ?
