#------------------------------------------------------------------------------
#$Date: 2024-10-06 10:55:44 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295245 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/68/7716874.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_7716874
loop_
_publ_author_name
'Gao, Yifei'
'Yip, John H. K.'
'Lim, Eu Gene'
'Nguyen, Van Ha'
_publ_section_title
;
 mer-M(CO)₃(PNP)<sup>0/+</sup> pincer complexes (M =
 W(0) or Re(I); PNP = 4,5-bis(diphenylphosphino)acridine): synthesis,
 spectroscopy and anti-Kasha emission.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15565
_journal_page_last               15575
_journal_paper_doi               10.1039/d4dt01899k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C41.5 H31 Cl4 N O3.5 P2 Re'
_chemical_formula_weight         989.61
_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   mixed
_atom_sites_solution_primary     'Dual Space'
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2024-08-03 deposited with the CCDC.	2024-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                92.227(2)
_cell_angle_beta                 91.695(2)
_cell_angle_gamma                109.672(2)
_cell_formula_units_Z            4
_cell_length_a                   11.8019(6)
_cell_length_b                   17.4795(8)
_cell_length_c                   19.5354(10)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.37
_cell_volume                     3788.0(3)
_computing_cell_refinement       'APEX4 v2021.10-1 (Bruker AXS)'
_computing_data_collection       'APEX4 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL--2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT--(Sheldrick 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0871
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19284
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.453
_diffrn_reflns_theta_min         2.483
_exptl_absorpt_coefficient_mu    3.618
_exptl_absorpt_correction_T_max  0.745685
_exptl_absorpt_correction_T_min  0.613501
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016 (Bruker,2016). wR2(int)= 0.0779 before correction
and =0.0649 after correction.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.068
_refine_diff_density_max         2.880
_refine_diff_density_min         -2.996
_refine_diff_density_rms         0.259
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     981
_refine_ls_number_reflns         19284
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0122P)²+86.3145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14848
_reflns_number_total             19284
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01899k2.cif
_cod_data_source_block           i001-5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716873--7716874.cif.
;
_cod_original_formula_sum        'C41.50 H31 Cl4 N O3.50 P2 Re'
_cod_database_code               7716874
_shelx_shelxl_version_number     2019/1
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_computing_bruker_data_scaling   'SADABS V2016/2 (Bruker AXS Inc.)'
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 0.57297(3) 0.18393(2) 0.05677(2) 0.01319(10) Uani 1 1 d . . . . .
Re2 Re 0.11304(3) 0.18706(2) 0.55658(2) 0.01294(10) Uani 1 1 d . . . . .
Cl1 Cl 0.2513(3) 0.36495(19) 0.39951(17) 0.0401(7) Uani 1 1 d . . . . .
Cl2 Cl 0.1579(3) 0.5209(2) 0.1643(2) 0.0497(9) Uani 1 1 d . . . . .
P1 P 0.7823(2) 0.25957(14) 0.06224(13) 0.0141(5) Uani 1 1 d . . . . .
P2 P 0.3600(2) 0.15117(15) 0.05300(14) 0.0159(5) Uani 1 1 d . . . . .
P3 P 0.2943(2) 0.15644(14) 0.55481(13) 0.0142(5) Uani 1 1 d . . . . .
P4 P -0.0220(2) 0.26150(15) 0.55867(13) 0.0143(5) Uani 1 1 d . . . . .
O1 O 0.5679(7) 0.1797(5) 0.2158(4) 0.0293(18) Uani 1 1 d . . . . .
O2 O 0.5857(7) 0.1622(4) -0.1022(4) 0.0230(16) Uani 1 1 d . . . . .
O3 O 0.5863(7) 0.0121(4) 0.0642(4) 0.0261(17) Uani 1 1 d . . . . .
O4 O 0.1162(8) 0.1827(5) 0.7155(4) 0.033(2) Uani 1 1 d . . . . .
O5 O 0.0659(7) 0.1573(4) 0.3977(4) 0.0227(16) Uani 1 1 d . . . . .
O6 O -0.0710(6) 0.0147(4) 0.5623(4) 0.0224(16) Uani 1 1 d . . . . .
N1 N 0.5634(7) 0.3085(5) 0.0635(4) 0.0154(17) Uani 1 1 d . . . . .
N2 N 0.2457(7) 0.3120(5) 0.5652(4) 0.0143(16) Uani 1 1 d . . . . .
C1 C 0.6678(9) 0.3740(6) 0.0660(5) 0.016(2) Uani 1 1 d . . . . .
C2 C 0.7828(8) 0.3636(6) 0.0624(5) 0.0121(18) Uani 1 1 d . . . . .
C3 C 0.8830(10) 0.4291(6) 0.0597(5) 0.022(2) Uani 1 1 d . . . . .
H3 H 0.958058 0.421236 0.054145 0.026 Uiso 1 1 calc R U . . .
C4 C 0.8799(10) 0.5114(6) 0.0650(5) 0.022(2) Uani 1 1 d . . . . .
H4 H 0.952112 0.556663 0.063682 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7742(11) 0.5228(6) 0.0718(6) 0.025(3) Uani 1 1 d . . . . .
H5 H 0.772761 0.576632 0.078390 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6638(9) 0.4561(6) 0.0695(5) 0.019(2) Uani 1 1 d . . . . .
C7 C 0.5527(10) 0.4658(7) 0.0746(6) 0.025(2) Uani 1 1 d . . . . .
H7 H 0.548771 0.519174 0.079077 0.030 Uiso 1 1 calc R U . . .
C8 C 0.4479(11) 0.4001(6) 0.0734(6) 0.023(2) Uani 1 1 d . . . . .
C9 C 0.3318(11) 0.4081(7) 0.0754(6) 0.027(2) Uani 1 1 d . . . . .
H9 H 0.325646 0.460913 0.078857 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2299(10) 0.3421(7) 0.0724(6) 0.025(2) Uani 1 1 d . . . . .
H10 H 0.153456 0.348668 0.075103 0.030 Uiso 1 1 calc R U . . .
C11 C 0.2379(9) 0.2640(6) 0.0652(6) 0.020(2) Uani 1 1 d . . . . .
H11 H 0.165823 0.218250 0.061521 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3462(9) 0.2515(6) 0.0633(5) 0.018(2) Uani 1 1 d . . . . .
C13 C 0.4548(10) 0.3195(6) 0.0662(5) 0.017(2) Uani 1 1 d . . . . .
C14 C 0.5713(9) 0.1848(6) 0.1585(6) 0.019(2) Uani 1 1 d . . . . .
C15 C 0.5798(9) 0.1745(6) -0.0437(5) 0.015(2) Uani 1 1 d . . . . .
C16 C 0.5806(9) 0.0764(6) 0.0592(5) 0.016(2) Uani 1 1 d . . . . .
C17 C 0.3647(9) 0.3253(6) 0.5704(5) 0.018(2) Uani 1 1 d . . . . .
C18 C 0.4065(9) 0.2572(6) 0.5710(5) 0.017(2) Uani 1 1 d . . . . .
C19 C 0.5283(9) 0.2702(6) 0.5762(5) 0.021(2) Uani 1 1 d . . . . .
H19 H 0.555134 0.224690 0.575270 0.025 Uiso 1 1 calc R U . . .
C20 C 0.6150(10) 0.3499(7) 0.5831(6) 0.029(3) Uani 1 1 d . . . . .
H20 H 0.698499 0.357504 0.587451 0.035 Uiso 1 1 calc R U . . .
C21 C 0.5758(10) 0.4160(7) 0.5833(6) 0.026(2) Uani 1 1 d . . . . .
H21 H 0.632969 0.469483 0.587923 0.032 Uiso 1 1 calc R U . . .
C22 C 0.4520(9) 0.4048(6) 0.5769(5) 0.019(2) Uani 1 1 d . . . . .
C23 C 0.4124(10) 0.4717(6) 0.5765(6) 0.021(2) Uani 1 1 d . . . . .
H23 H 0.468845 0.525423 0.579664 0.026 Uiso 1 1 calc R U . . .
C24 C 0.2908(10) 0.4589(6) 0.5714(6) 0.021(2) Uani 1 1 d . . . . .
C25 C 0.2451(11) 0.5251(6) 0.5718(6) 0.024(2) Uani 1 1 d . . . . .
H25 H 0.300114 0.579327 0.575854 0.029 Uiso 1 1 calc R U . . .
C26 C 0.1265(10) 0.5125(6) 0.5666(6) 0.023(2) Uani 1 1 d . . . . .
H26 H 0.098291 0.557357 0.566292 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0438(10) 0.4323(6) 0.5617(5) 0.018(2) Uani 1 1 d . . . . .
H27 H -0.040015 0.423918 0.557823 0.022 Uiso 1 1 calc R U . . .
C28 C 0.0817(9) 0.3657(6) 0.5625(5) 0.0145(19) Uani 1 1 d . U . . .
C29 C 0.2054(8) 0.3778(6) 0.5670(5) 0.0125(19) Uani 1 1 d . . . . .
C30 C 0.1179(9) 0.1873(6) 0.6576(6) 0.017(2) Uani 1 1 d . . . . .
C31 C 0.0899(10) 0.1732(6) 0.4564(6) 0.019(2) Uani 1 1 d . . . . .
C32 C -0.0023(9) 0.0784(6) 0.5580(5) 0.016(2) Uani 1 1 d . . . . .
C1A C 0.8745(9) 0.2519(6) 0.1366(5) 0.017(2) Uani 1 1 d . . . . .
C2A C 0.8586(10) 0.1735(7) 0.1590(5) 0.022(2) Uani 1 1 d . . . . .
H2A H 0.796083 0.127640 0.138725 0.026 Uiso 1 1 calc R U . . .
C3A C 0.9355(10) 0.1633(7) 0.2113(6) 0.026(2) Uani 1 1 d . . . . .
H3A H 0.925926 0.110247 0.225560 0.031 Uiso 1 1 calc R U . . .
C4A C 1.0239(10) 0.2287(7) 0.2420(6) 0.026(2) Uani 1 1 d . . . . .
H4A H 1.074899 0.221269 0.277795 0.031 Uiso 1 1 calc R U . . .
C5A C 1.0389(11) 0.3060(7) 0.2206(6) 0.028(2) Uani 1 1 d . . . . .
H5A H 1.100502 0.351506 0.241905 0.034 Uiso 1 1 calc R U . . .
C6A C 0.9649(10) 0.3178(6) 0.1683(6) 0.023(2) Uani 1 1 d . . . . .
H6A H 0.976269 0.371175 0.154316 0.027 Uiso 1 1 calc R U . . .
C1B C 0.8724(9) 0.2524(6) -0.0111(5) 0.0155(19) Uani 1 1 d . . . . .
C2B C 0.9409(10) 0.2004(7) -0.0100(6) 0.025(2) Uani 1 1 d . . . . .
H2B H 0.941211 0.169973 0.029204 0.029 Uiso 1 1 calc R U . . .
C3B C 1.0068(11) 0.1929(8) -0.0644(6) 0.030(3) Uani 1 1 d . . . . .
H3B H 1.051038 0.156502 -0.063169 0.036 Uiso 1 1 calc R U . . .
C4B C 1.0098(10) 0.2386(7) -0.1221(6) 0.026(2) Uani 1 1 d . . . . .
H4B H 1.058389 0.235207 -0.159286 0.031 Uiso 1 1 calc R U . . .
C5B C 0.9401(9) 0.2894(7) -0.1241(5) 0.022(2) Uani 1 1 d . . . . .
H5B H 0.939519 0.319782 -0.163284 0.026 Uiso 1 1 calc R U . . .
C6B C 0.8708(9) 0.2953(6) -0.0681(5) 0.020(2) Uani 1 1 d . . . . .
H6B H 0.822793 0.329315 -0.069736 0.024 Uiso 1 1 calc R U . . .
C1C C 0.2795(8) 0.0890(6) 0.1203(5) 0.019(2) Uani 1 1 d . . . . .
C2C C 0.2790(9) 0.0085(6) 0.1196(6) 0.021(2) Uani 1 1 d . . . . .
H2C H 0.317169 -0.011158 0.084214 0.025 Uiso 1 1 calc R U . . .
C3C C 0.2233(10) -0.0422(7) 0.1702(6) 0.027(2) Uani 1 1 d . . . . .
H3C H 0.223540 -0.096569 0.169183 0.033 Uiso 1 1 calc R U . . .
C4C C 0.1675(10) -0.0153(7) 0.2218(6) 0.027(2) Uani 1 1 d . . . . .
H4C H 0.126909 -0.050798 0.255674 0.033 Uiso 1 1 calc R U . . .
C5C C 0.1717(10) 0.0647(7) 0.2235(6) 0.028(2) Uani 1 1 d . . . . .
H5C H 0.135601 0.084299 0.259923 0.033 Uiso 1 1 calc R U . . .
C6C C 0.2270(9) 0.1171(6) 0.1738(5) 0.019(2) Uani 1 1 d . U . . .
H6C H 0.228922 0.171922 0.176224 0.023 Uiso 1 1 calc R U . . .
C1D C 0.2678(9) 0.1103(7) -0.0250(6) 0.021(2) Uani 1 1 d . . . . .
C2D C 0.3006(9) 0.1519(7) -0.0845(6) 0.024(2) Uani 1 1 d . . . . .
H2D H 0.368881 0.200343 -0.082443 0.028 Uiso 1 1 calc R U . . .
C3D C 0.2371(11) 0.1252(8) -0.1467(6) 0.029(3) Uani 1 1 d . . . . .
H3D H 0.260961 0.155121 -0.186444 0.035 Uiso 1 1 calc R U . . .
C4D C 0.1368(10) 0.0531(8) -0.1501(6) 0.029(3) Uani 1 1 d . . . . .
H4D H 0.093096 0.033207 -0.192424 0.035 Uiso 1 1 calc R U . . .
C5D C 0.1022(10) 0.0112(7) -0.0905(6) 0.026(2) Uani 1 1 d . . . . .
H5D H 0.033228 -0.036709 -0.092439 0.032 Uiso 1 1 calc R U . . .
C6D C 0.1656(9) 0.0377(7) -0.0299(6) 0.025(2) Uani 1 1 d . . . . .
H6D H 0.141428 0.007466 0.009736 0.030 Uiso 1 1 calc R U . . .
C1E C 0.3141(9) 0.0894(6) 0.6193(5) 0.018(2) Uani 1 1 d . . . . .
C2E C 0.3953(10) 0.1150(7) 0.6757(6) 0.026(2) Uani 1 1 d . . . . .
H2E H 0.446628 0.170149 0.680765 0.031 Uiso 1 1 calc R U . . .
C3E C 0.4019(11) 0.0603(7) 0.7249(6) 0.029(3) Uani 1 1 d . . . . .
H3E H 0.457013 0.077723 0.763480 0.035 Uiso 1 1 calc R U . . .
C4E C 0.3260(10) -0.0198(7) 0.7159(6) 0.028(3) Uani 1 1 d . . . . .
H4E H 0.329560 -0.057595 0.748898 0.034 Uiso 1 1 calc R U . . .
C5E C 0.2468(10) -0.0456(6) 0.6611(6) 0.027(2) Uani 1 1 d . . . . .
H5E H 0.196851 -0.101056 0.655912 0.032 Uiso 1 1 calc R U . . .
C6E C 0.2382(9) 0.0083(6) 0.6128(6) 0.022(2) Uani 1 1 d . . . . .
H6E H 0.180893 -0.009797 0.575355 0.026 Uiso 1 1 calc R U . . .
C1F C 0.3443(8) 0.1214(6) 0.4764(5) 0.0134(18) Uani 1 1 d . U . . .
C2F C 0.3799(9) 0.0539(6) 0.4708(5) 0.020(2) Uani 1 1 d . . . . .
H2F H 0.379359 0.022470 0.509501 0.024 Uiso 1 1 calc R U . . .
C3F C 0.4172(10) 0.0319(7) 0.4070(6) 0.025(2) Uani 1 1 d . . . . .
H3F H 0.443334 -0.013855 0.403305 0.030 Uiso 1 1 calc R U . . .
C4F C 0.4161(10) 0.0756(7) 0.3511(6) 0.027(2) Uani 1 1 d . . . . .
H4F H 0.440132 0.059206 0.308534 0.033 Uiso 1 1 calc R U . . .
C5F C 0.3800(10) 0.1444(7) 0.3550(6) 0.025(2) Uani 1 1 d . . . . .
H5F H 0.378762 0.174638 0.315736 0.029 Uiso 1 1 calc R U . . .
C6F C 0.3460(10) 0.1669(7) 0.4185(6) 0.025(2) Uani 1 1 d . . . . .
H6F H 0.323492 0.214085 0.422574 0.030 Uiso 1 1 calc R U . . .
C1G C -0.1189(9) 0.2488(6) 0.6309(5) 0.0147(19) Uani 1 1 d . U . . .
C2G C -0.1328(9) 0.3125(6) 0.6702(5) 0.021(2) Uani 1 1 d . . . . .
H2G H -0.086008 0.366835 0.661386 0.025 Uiso 1 1 calc R U . . .
C3G C -0.2138(10) 0.2984(7) 0.7224(6) 0.026(2) Uani 1 1 d . . . . .
H3G H -0.221261 0.342743 0.749268 0.032 Uiso 1 1 calc R U . . .
C4G C -0.2831(10) 0.2201(7) 0.7348(6) 0.027(2) Uani 1 1 d . . . . .
H4G H -0.338621 0.210263 0.770406 0.032 Uiso 1 1 calc R U . . .
C5G C -0.2720(9) 0.1544(6) 0.6951(6) 0.022(2) Uani 1 1 d . . . . .
H5G H -0.320503 0.100253 0.703397 0.027 Uiso 1 1 calc R U . . .
C6G C -0.1904(10) 0.1691(6) 0.6442(6) 0.023(2) Uani 1 1 d . . . . .
H6G H -0.182300 0.124710 0.617623 0.028 Uiso 1 1 calc R U . . .
C1H C -0.1227(9) 0.2568(6) 0.4846(5) 0.017(2) Uani 1 1 d . . . . .
C2H C -0.0737(9) 0.2901(6) 0.4241(6) 0.018(2) Uani 1 1 d . . . . .
H2H H 0.011061 0.313660 0.421058 0.022 Uiso 1 1 calc R U . . .
C3H C -0.1507(10) 0.2883(6) 0.3681(6) 0.022(2) Uani 1 1 d . . . . .
H3H H -0.117043 0.311489 0.326955 0.026 Uiso 1 1 calc R U . . .
C4H C -0.2730(10) 0.2543(7) 0.3704(6) 0.026(2) Uani 1 1 d . . . . .
H4H H -0.324040 0.253822 0.331764 0.031 Uiso 1 1 calc R U . . .
C5H C -0.3209(10) 0.2204(8) 0.4308(6) 0.032(3) Uani 1 1 d . . . . .
H5H H -0.405779 0.196831 0.433612 0.038 Uiso 1 1 calc R U . . .
C6H C -0.2456(10) 0.2206(7) 0.4875(6) 0.025(2) Uani 1 1 d . . . . .
H6H H -0.279217 0.195844 0.528091 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8793(11) 0.5037(9) 0.2495(8) 0.040(3) Uani 1 1 d . . . . .
H33A H 0.933333 0.506587 0.211090 0.048 Uiso 1 1 calc R U . . .
H33B H 0.925472 0.503755 0.292616 0.048 Uiso 1 1 calc R U . . .
Cl3 Cl 0.8349(4) 0.5903(2) 0.25127(18) 0.0473(8) Uani 1 1 d . . . . .
Cl4 Cl 0.7575(4) 0.4128(2) 0.23970(18) 0.0449(8) Uani 1 1 d . . . . .
C34 C 0.556(4) 0.383(2) 0.8101(12) 0.082(4) Uani 0.5 1 d D U P A 1
H34A H 0.558265 0.439621 0.806237 0.098 Uiso 0.5 1 calc R U P A 1
H34B H 0.627966 0.376359 0.789735 0.098 Uiso 0.5 1 calc R U P A 1
C34X C 0.550(4) 0.341(2) 0.8173(19) 0.076(4) Uani 0.5 1 d . U P A 2
H34C H 0.590944 0.300780 0.808416 0.091 Uiso 0.5 1 calc R U P A 2
H34D H 0.602486 0.393429 0.800315 0.091 Uiso 0.5 1 calc R U P A 2
Cl6 Cl 0.5440(4) 0.3534(2) 0.9008(2) 0.0594(10) Uani 1 1 d D U . . .
Cl5 Cl 0.4162(7) 0.3102(4) 0.7687(3) 0.115(2) Uani 1 1 d D U . . .
C35 C 0.641(4) 0.5983(9) 0.753(3) 0.138(4) Uani 0.5 1 d D U P B 1
H35A H 0.684676 0.600220 0.710343 0.166 Uiso 0.5 1 calc R U P B 1
H35B H 0.695235 0.597886 0.792804 0.166 Uiso 0.5 1 calc R U P B 1
C35X C 0.583(7) 0.610(3) 0.731(3) 0.140(4) Uani 0.5 1 d . U P B 2
H35C H 0.668055 0.613441 0.732710 0.169 Uiso 0.5 1 calc R U P B 2
H35D H 0.561842 0.613312 0.681473 0.169 Uiso 0.5 1 calc R U P B 2
Cl7 Cl 0.5003(9) 0.5096(5) 0.7508(4) 0.131(2) Uani 1 1 d D U . . .
Cl8 Cl 0.5824(10) 0.6839(4) 0.7621(4) 0.140(3) Uani 1 1 d D U . . .
O1W O 0.1258(9) 0.4890(6) 0.3347(6) 0.050(3) Uani 1 1 d D . . . .
H1W H 0.146(13) 0.470(10) 0.372(4) 0.075 Uiso 1 1 d D U . . .
H2W H 0.181(10) 0.496(11) 0.305(5) 0.075 Uiso 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
C16 Re1 C15 87.9(4) . . ?
C16 Re1 C14 87.1(4) . . ?
C15 Re1 C14 174.8(4) . . ?
C16 Re1 N1 175.2(4) . . ?
C15 Re1 N1 97.0(3) . . ?
C14 Re1 N1 88.1(3) . . ?
C16 Re1 P1 99.3(3) . . ?
C15 Re1 P1 88.6(3) . . ?
C14 Re1 P1 90.8(3) . . ?
N1 Re1 P1 80.9(2) . . ?
C16 Re1 P2 99.2(3) . . ?
C15 Re1 P2 93.4(3) . . ?
C14 Re1 P2 88.8(3) . . ?
N1 Re1 P2 80.5(2) . . ?
P1 Re1 P2 161.49(9) . . ?
C32 Re2 C31 86.0(4) . . ?
C32 Re2 C30 86.5(4) . . ?
C31 Re2 C30 172.3(4) . . ?
C32 Re2 N2 174.8(4) . . ?
C31 Re2 N2 99.2(4) . . ?
C30 Re2 N2 88.3(4) . . ?
C32 Re2 P4 99.0(3) . . ?
C31 Re2 P4 89.5(3) . . ?
C30 Re2 P4 90.4(3) . . ?
N2 Re2 P4 80.9(2) . . ?
C32 Re2 P3 99.8(3) . . ?
C31 Re2 P3 92.2(3) . . ?
C30 Re2 P3 90.3(3) . . ?
N2 Re2 P3 80.3(2) . . ?
P4 Re2 P3 161.18(9) . . ?
C2 P1 C1A 107.6(4) . . ?
C2 P1 C1B 103.5(4) . . ?
C1A P1 C1B 104.0(5) . . ?
C2 P1 Re1 102.0(3) . . ?
C1A P1 Re1 119.1(3) . . ?
C1B P1 Re1 119.0(3) . . ?
C1C P2 C12 108.6(5) . . ?
C1C P2 C1D 104.9(5) . . ?
C12 P2 C1D 101.7(5) . . ?
C1C P2 Re1 116.5(3) . . ?
C12 P2 Re1 101.5(3) . . ?
C1D P2 Re1 121.9(3) . . ?
C1F P3 C1E 104.9(5) . . ?
C1F P3 C18 102.1(5) . . ?
C1E P3 C18 109.4(5) . . ?
C1F P3 Re2 121.5(3) . . ?
C1E P3 Re2 116.4(3) . . ?
C18 P3 Re2 101.2(3) . . ?
C1G P4 C28 108.6(5) . . ?
C1G P4 C1H 103.8(5) . . ?
C28 P4 C1H 103.8(4) . . ?
C1G P4 Re2 117.2(3) . . ?
C28 P4 Re2 101.5(3) . . ?
C1H P4 Re2 120.7(3) . . ?
C13 N1 C1 120.5(8) . . ?
C13 N1 Re1 120.2(6) . . ?
C1 N1 Re1 119.3(6) . . ?
C17 N2 C29 119.2(8) . . ?
C17 N2 Re2 121.3(6) . . ?
C29 N2 Re2 119.5(6) . . ?
N1 C1 C2 121.3(9) . . ?
N1 C1 C6 120.3(9) . . ?
C2 C1 C6 118.3(9) . . ?
C3 C2 C1 119.8(9) . . ?
C3 C2 P1 124.0(8) . . ?
C1 C2 P1 116.2(7) . . ?
C2 C3 C4 122.0(10) . . ?
C2 C3 H3 119.0 . . ?
C4 C3 H3 119.0 . . ?
C5 C4 C3 119.3(10) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.4(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 122.9(10) . . ?
C7 C6 C1 118.1(9) . . ?
C5 C6 C1 118.8(9) . . ?
C8 C7 C6 121.5(10) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 H7 119.2 . . ?
C7 C8 C9 122.9(10) . . ?
C7 C8 C13 118.8(10) . . ?
C9 C8 C13 118.2(10) . . ?
C10 C9 C8 121.5(10) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.6(10) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C12 C11 C10 122.2(10) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C11 C12 C13 119.6(9) . . ?
C11 C12 P2 123.3(8) . . ?
C13 C12 P2 117.0(7) . . ?
N1 C13 C12 120.6(9) . . ?
N1 C13 C8 120.6(10) . . ?
C12 C13 C8 118.8(9) . . ?
O1 C14 Re1 175.4(9) . . ?
O2 C15 Re1 173.6(8) . . ?
O3 C16 Re1 176.5(9) . . ?
N2 C17 C22 122.6(9) . . ?
N2 C17 C18 119.3(9) . . ?
C22 C17 C18 118.1(9) . . ?
C19 C18 C17 119.8(9) . . ?
C19 C18 P3 122.6(8) . . ?
C17 C18 P3 117.2(7) . . ?
C18 C19 C20 121.8(10) . . ?
C18 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C21 C20 C19 119.0(10) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C22 120.6(10) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C23 C22 C21 120.7(9) . . ?
C23 C22 C17 118.6(9) . . ?
C21 C22 C17 120.7(10) . . ?
C24 C23 C22 119.4(9) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C23 C24 C25 121.8(9) . . ?
C23 C24 C29 120.4(9) . . ?
C25 C24 C29 117.8(10) . . ?
C26 C25 C24 121.6(10) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C25 C26 C27 119.8(9) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C28 C27 C26 121.6(10) . . ?
C28 C27 H27 119.2 . . ?
C26 C27 H27 119.2 . . ?
C27 C28 C29 119.3(9) . . ?
C27 C28 P4 123.0(8) . . ?
C29 C28 P4 117.7(7) . . ?
N2 C29 C28 120.4(8) . . ?
N2 C29 C24 119.7(8) . . ?
C28 C29 C24 119.8(9) . . ?
O4 C30 Re2 175.9(9) . . ?
O5 C31 Re2 172.7(9) . . ?
O6 C32 Re2 176.6(9) . . ?
C6A C1A C2A 118.7(10) . . ?
C6A C1A P1 123.7(8) . . ?
C2A C1A P1 117.4(8) . . ?
C3A C2A C1A 119.7(10) . . ?
C3A C2A H2A 120.2 . . ?
C1A C2A H2A 120.2 . . ?
C4A C3A C2A 120.9(10) . . ?
C4A C3A H3A 119.6 . . ?
C2A C3A H3A 119.6 . . ?
C3A C4A C5A 119.5(10) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C4A C5A C6A 120.9(11) . . ?
C4A C5A H5A 119.6 . . ?
C6A C5A H5A 119.6 . . ?
C1A C6A C5A 120.3(10) . . ?
C1A C6A H6A 119.8 . . ?
C5A C6A H6A 119.8 . . ?
C6B C1B C2B 119.4(9) . . ?
C6B C1B P1 120.6(8) . . ?
C2B C1B P1 119.9(8) . . ?
C3B C2B C1B 121.0(10) . . ?
C3B C2B H2B 119.5 . . ?
C1B C2B H2B 119.5 . . ?
C2B C3B C4B 120.5(10) . . ?
C2B C3B H3B 119.8 . . ?
C4B C3B H3B 119.8 . . ?
C5B C4B C3B 118.8(10) . . ?
C5B C4B H4B 120.6 . . ?
C3B C4B H4B 120.6 . . ?
C4B C5B C6B 120.0(10) . . ?
C4B C5B H5B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C1B C6B C5B 120.2(10) . . ?
C1B C6B H6B 119.9 . . ?
C5B C6B H6B 119.9 . . ?
C6C C1C C2C 118.8(9) . . ?
C6C C1C P2 124.6(8) . . ?
C2C C1C P2 116.4(8) . . ?
C3C C2C C1C 120.2(10) . . ?
C3C C2C H2C 119.9 . . ?
C1C C2C H2C 119.9 . . ?
C4C C3C C2C 120.9(11) . . ?
C4C C3C H3C 119.5 . . ?
C2C C3C H3C 119.5 . . ?
C3C C4C C5C 118.5(11) . . ?
C3C C4C H4C 120.7 . . ?
C5C C4C H4C 120.7 . . ?
C4C C5C C6C 122.0(11) . . ?
C4C C5C H5C 119.0 . . ?
C6C C5C H5C 119.0 . . ?
C5C C6C C1C 119.4(10) . . ?
C5C C6C H6C 120.3 . . ?
C1C C6C H6C 120.3 . . ?
C2D C1D C6D 117.6(10) . . ?
C2D C1D P2 117.8(8) . . ?
C6D C1D P2 124.7(9) . . ?
C3D C2D C1D 122.1(11) . . ?
C3D C2D H2D 118.9 . . ?
C1D C2D H2D 118.9 . . ?
C2D C3D C4D 119.1(11) . . ?
C2D C3D H3D 120.4 . . ?
C4D C3D H3D 120.4 . . ?
C5D C4D C3D 119.2(10) . . ?
C5D C4D H4D 120.4 . . ?
C3D C4D H4D 120.4 . . ?
C6D C5D C4D 121.2(11) . . ?
C6D C5D H5D 119.4 . . ?
C4D C5D H5D 119.4 . . ?
C5D C6D C1D 120.7(11) . . ?
C5D C6D H6D 119.6 . . ?
C1D C6D H6D 119.6 . . ?
C2E C1E C6E 119.1(10) . . ?
C2E C1E P3 124.0(8) . . ?
C6E C1E P3 116.9(8) . . ?
C1E C2E C3E 120.7(11) . . ?
C1E C2E H2E 119.6 . . ?
C3E C2E H2E 119.6 . . ?
C4E C3E C2E 118.3(11) . . ?
C4E C3E H3E 120.9 . . ?
C2E C3E H3E 120.9 . . ?
C5E C4E C3E 121.6(10) . . ?
C5E C4E H4E 119.2 . . ?
C3E C4E H4E 119.2 . . ?
C4E C5E C6E 120.6(10) . . ?
C4E C5E H5E 119.7 . . ?
C6E C5E H5E 119.7 . . ?
C5E C6E C1E 119.8(10) . . ?
C5E C6E H6E 120.1 . . ?
C1E C6E H6E 120.1 . . ?
C2F C1F C6F 119.1(9) . . ?
C2F C1F P3 124.1(7) . . ?
C6F C1F P3 116.8(8) . . ?
C1F C2F C3F 119.5(10) . . ?
C1F C2F H2F 120.3 . . ?
C3F C2F H2F 120.3 . . ?
C4F C3F C2F 120.7(10) . . ?
C4F C3F H3F 119.6 . . ?
C2F C3F H3F 119.6 . . ?
C3F C4F C5F 121.2(11) . . ?
C3F C4F H4F 119.4 . . ?
C5F C4F H4F 119.4 . . ?
C6F C5F C4F 117.7(10) . . ?
C6F C5F H5F 121.1 . . ?
C4F C5F H5F 121.1 . . ?
C5F C6F C1F 121.7(10) . . ?
C5F C6F H6F 119.1 . . ?
C1F C6F H6F 119.1 . . ?
C2G C1G C6G 118.4(9) . . ?
C2G C1G P4 124.3(7) . . ?
C6G C1G P4 117.1(8) . . ?
C1G C2G C3G 121.3(10) . . ?
C1G C2G H2G 119.4 . . ?
C3G C2G H2G 119.4 . . ?
C4G C3G C2G 119.8(10) . . ?
C4G C3G H3G 120.1 . . ?
C2G C3G H3G 120.1 . . ?
C3G C4G C5G 120.2(10) . . ?
C3G C4G H4G 119.9 . . ?
C5G C4G H4G 119.9 . . ?
C6G C5G C4G 119.5(10) . . ?
C6G C5G H5G 120.2 . . ?
C4G C5G H5G 120.2 . . ?
C5G C6G C1G 120.9(10) . . ?
C5G C6G H6G 119.5 . . ?
C1G C6G H6G 119.5 . . ?
C6H C1H C2H 119.6(10) . . ?
C6H C1H P4 121.3(8) . . ?
C2H C1H P4 119.1(8) . . ?
C1H C2H C3H 119.2(9) . . ?
C1H C2H H2H 120.4 . . ?
C3H C2H H2H 120.4 . . ?
C4H C3H C2H 122.0(10) . . ?
C4H C3H H3H 119.0 . . ?
C2H C3H H3H 119.0 . . ?
C3H C4H C5H 118.4(10) . . ?
C3H C4H H4H 120.8 . . ?
C5H C4H H4H 120.8 . . ?
C4H C5H C6H 120.7(10) . . ?
C4H C5H H5H 119.6 . . ?
C6H C5H H5H 119.6 . . ?
C1H C6H C5H 120.1(10) . . ?
C1H C6H H6H 120.0 . . ?
C5H C6H H6H 120.0 . . ?
Cl4 C33 Cl3 112.8(7) . . ?
Cl4 C33 H33A 109.0 . . ?
Cl3 C33 H33A 109.0 . . ?
Cl4 C33 H33B 109.0 . . ?
Cl3 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
Cl5 C34 Cl6 102.5(19) . . ?
Cl5 C34 H34A 111.3 . . ?
Cl6 C34 H34A 111.3 . . ?
Cl5 C34 H34B 111.3 . . ?
Cl6 C34 H34B 111.3 . . ?
H34A C34 H34B 109.2 . . ?
Cl6 C34X Cl5 118(3) . . ?
Cl6 C34X H34C 107.9 . . ?
Cl5 C34X H34C 107.9 . . ?
Cl6 C34X H34D 107.9 . . ?
Cl5 C34X H34D 107.9 . . ?
H34C C34X H34D 107.2 . . ?
Cl7 C35 Cl8 101(2) . . ?
Cl7 C35 H35A 111.5 . . ?
Cl8 C35 H35A 111.5 . . ?
Cl7 C35 H35B 111.5 . . ?
Cl8 C35 H35B 111.5 . . ?
H35A C35 H35B 109.3 . . ?
Cl8 C35X Cl7 129(5) . . ?
Cl8 C35X H35C 105.1 . . ?
Cl7 C35X H35C 105.1 . . ?
Cl8 C35X H35D 105.1 . . ?
Cl7 C35X H35D 105.1 . . ?
H35C C35X H35D 105.9 . . ?
H1W O1W H2W 110(3) . . ?
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 C16 1.914(9) . ?
Re1 C15 1.969(11) . ?
Re1 C14 1.987(12) . ?
Re1 N1 2.217(8) . ?
Re1 P1 2.374(2) . ?
Re1 P2 2.381(2) . ?
Re2 C32 1.930(10) . ?
Re2 C31 1.963(12) . ?
Re2 C30 1.973(11) . ?
Re2 N2 2.214(8) . ?
Re2 P4 2.373(2) . ?
Re2 P3 2.375(2) . ?
P1 C2 1.817(10) . ?
P1 C1A 1.825(10) . ?
P1 C1B 1.835(10) . ?
P2 C1C 1.817(10) . ?
P2 C12 1.820(10) . ?
P2 C1D 1.820(11) . ?
P3 C1F 1.815(10) . ?
P3 C1E 1.816(10) . ?
P3 C18 1.822(10) . ?
P4 C1G 1.817(10) . ?
P4 C28 1.817(10) . ?
P4 C1H 1.826(10) . ?
O1 C14 1.129(13) . ?
O2 C15 1.163(13) . ?
O3 C16 1.156(12) . ?
O4 C30 1.138(13) . ?
O5 C31 1.173(13) . ?
O6 C32 1.143(12) . ?
N1 C13 1.360(13) . ?
N1 C1 1.369(13) . ?
N2 C17 1.345(12) . ?
N2 C29 1.385(12) . ?
C1 C2 1.432(13) . ?
C1 C6 1.450(13) . ?
C2 C3 1.344(14) . ?
C3 C4 1.451(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.337(16) . ?
C4 H4 0.9500 . ?
C5 C6 1.425(15) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(15) . ?
C7 C8 1.374(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.424(16) . ?
C8 C13 1.441(13) . ?
C9 C10 1.356(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.401(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(13) . ?
C11 H11 0.9500 . ?
C12 C13 1.422(14) . ?
C17 C22 1.423(13) . ?
C17 C18 1.433(14) . ?
C18 C19 1.378(14) . ?
C19 C20 1.422(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.409(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(15) . ?
C23 C24 1.375(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.432(15) . ?
C24 C29 1.434(13) . ?
C25 C26 1.342(16) . ?
C25 H25 0.9500 . ?
C26 C27 1.410(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(13) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(13) . ?
C1A C6A 1.389(15) . ?
C1A C2A 1.409(14) . ?
C2A C3A 1.403(15) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.364(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.385(16) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.389(16) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C1B C6B 1.370(14) . ?
C1B C2B 1.404(14) . ?
C2B C3B 1.363(15) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.402(17) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.399(16) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.407(15) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C1C C6C 1.385(15) . ?
C1C C2C 1.405(14) . ?
C2C C3C 1.381(14) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.374(17) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.380(17) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.384(15) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C1D C2D 1.390(15) . ?
C1D C6D 1.423(15) . ?
C2D C3D 1.387(16) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.405(17) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.397(17) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.361(16) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C1E C2E 1.393(15) . ?
C1E C6E 1.396(14) . ?
C2E C3E 1.401(15) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.387(17) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.357(17) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.384(15) . ?
C5E H5E 0.9500 . ?
C6E H6E 0.9500 . ?
C1F C2F 1.382(14) . ?
C1F C6F 1.404(14) . ?
C2F C3F 1.415(15) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.360(16) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.405(16) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.397(16) . ?
C5F H5F 0.9500 . ?
C6F H6F 0.9500 . ?
C1G C2G 1.385(14) . ?
C1G C6G 1.403(14) . ?
C2G C3G 1.389(14) . ?
C2G H2G 0.9500 . ?
C3G C4G 1.373(16) . ?
C3G H3G 0.9500 . ?
C4G C5G 1.405(16) . ?
C4G H4G 0.9500 . ?
C5G C6G 1.377(15) . ?
C5G H5G 0.9500 . ?
C6G H6G 0.9500 . ?
C1H C6H 1.377(14) . ?
C1H C2H 1.392(14) . ?
C2H C3H 1.395(15) . ?
C2H H2H 0.9500 . ?
C3H C4H 1.367(15) . ?
C3H H3H 0.9500 . ?
C4H C5H 1.389(17) . ?
C4H H4H 0.9500 . ?
C5H C6H 1.399(15) . ?
C5H H5H 0.9500 . ?
C6H H6H 0.9500 . ?
C33 Cl4 1.745(15) . ?
C33 Cl3 1.760(14) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 Cl5 1.84(3) . ?
C34 Cl6 1.86(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34X Cl6 1.65(4) . ?
C34X Cl5 1.73(4) . ?
C34X H34C 0.9900 . ?
C34X H34D 0.9900 . ?
C35 Cl7 1.85(3) . ?
C35 Cl8 1.85(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35X Cl8 1.41(6) . ?
C35X Cl7 1.77(6) . ?
C35X H35C 0.9900 . ?
C35X H35D 0.9900 . ?
O1W H1W 0.870(11) . ?
O1W H2W 0.870(11) . ?
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
O1W H1W Cl1 0.870(11) 2.60(11) 3.281(11) 136(13) . yes
O1W H2W Cl2 0.870(11) 2.82(11) 3.407(13) 127(11) . 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
C13 N1 C1 C2 -179.2(9) . . . . ?
Re1 N1 C1 C2 1.9(12) . . . . ?
C13 N1 C1 C6 -2.0(14) . . . . ?
Re1 N1 C1 C6 179.1(7) . . . . ?
N1 C1 C2 C3 174.9(9) . . . . ?
C6 C1 C2 C3 -2.4(14) . . . . ?
N1 C1 C2 P1 -5.5(13) . . . . ?
C6 C1 C2 P1 177.2(7) . . . . ?
C1A P1 C2 C3 59.2(10) . . . . ?
C1B P1 C2 C3 -50.5(10) . . . . ?
Re1 P1 C2 C3 -174.6(8) . . . . ?
C1A P1 C2 C1 -120.4(8) . . . . ?
C1B P1 C2 C1 129.9(8) . . . . ?
Re1 P1 C2 C1 5.8(8) . . . . ?
C1 C2 C3 C4 4.2(15) . . . . ?
P1 C2 C3 C4 -175.4(8) . . . . ?
C2 C3 C4 C5 -1.0(17) . . . . ?
C3 C4 C5 C6 -4.2(17) . . . . ?
C4 C5 C6 C7 -178.3(11) . . . . ?
C4 C5 C6 C1 5.8(16) . . . . ?
N1 C1 C6 C7 4.2(15) . . . . ?
C2 C1 C6 C7 -178.5(10) . . . . ?
N1 C1 C6 C5 -179.8(9) . . . . ?
C2 C1 C6 C5 -2.5(14) . . . . ?
C5 C6 C7 C8 -178.8(11) . . . . ?
C1 C6 C7 C8 -2.9(16) . . . . ?
C6 C7 C8 C9 -177.0(11) . . . . ?
C6 C7 C8 C13 -0.3(17) . . . . ?
C7 C8 C9 C10 178.3(11) . . . . ?
C13 C8 C9 C10 1.7(17) . . . . ?
C8 C9 C10 C11 -1.8(17) . . . . ?
C9 C10 C11 C12 2.2(17) . . . . ?
C10 C11 C12 C13 -2.3(16) . . . . ?
C10 C11 C12 P2 -179.2(9) . . . . ?
C1C P2 C12 C11 -55.9(11) . . . . ?
C1D P2 C12 C11 54.4(10) . . . . ?
Re1 P2 C12 C11 -179.2(9) . . . . ?
C1C P2 C12 C13 127.2(8) . . . . ?
C1D P2 C12 C13 -122.6(8) . . . . ?
Re1 P2 C12 C13 3.8(8) . . . . ?
C1 N1 C13 C12 179.8(9) . . . . ?
Re1 N1 C13 C12 -1.3(12) . . . . ?
C1 N1 C13 C8 -1.4(14) . . . . ?
Re1 N1 C13 C8 177.5(7) . . . . ?
C11 C12 C13 N1 -179.1(10) . . . . ?
P2 C12 C13 N1 -2.0(13) . . . . ?
C11 C12 C13 C8 2.1(15) . . . . ?
P2 C12 C13 C8 179.1(7) . . . . ?
C7 C8 C13 N1 2.6(15) . . . . ?
C9 C8 C13 N1 179.4(9) . . . . ?
C7 C8 C13 C12 -178.5(10) . . . . ?
C9 C8 C13 C12 -1.7(15) . . . . ?
C29 N2 C17 C22 -0.9(15) . . . . ?
Re2 N2 C17 C22 -179.2(7) . . . . ?
C29 N2 C17 C18 177.8(9) . . . . ?
Re2 N2 C17 C18 -0.5(13) . . . . ?
N2 C17 C18 C19 179.9(10) . . . . ?
C22 C17 C18 C19 -1.3(15) . . . . ?
N2 C17 C18 P3 6.7(13) . . . . ?
C22 C17 C18 P3 -174.6(8) . . . . ?
C1F P3 C18 C19 -55.6(10) . . . . ?
C1E P3 C18 C19 55.1(10) . . . . ?
Re2 P3 C18 C19 178.4(8) . . . . ?
C1F P3 C18 C17 117.4(8) . . . . ?
C1E P3 C18 C17 -131.9(8) . . . . ?
Re2 P3 C18 C17 -8.6(8) . . . . ?
C17 C18 C19 C20 1.8(16) . . . . ?
P3 C18 C19 C20 174.6(9) . . . . ?
C18 C19 C20 C21 -1.1(18) . . . . ?
C19 C20 C21 C22 0.0(18) . . . . ?
C20 C21 C22 C23 -179.4(11) . . . . ?
C20 C21 C22 C17 0.4(17) . . . . ?
N2 C17 C22 C23 -1.2(16) . . . . ?
C18 C17 C22 C23 -179.9(10) . . . . ?
N2 C17 C22 C21 178.9(10) . . . . ?
C18 C17 C22 C21 0.3(15) . . . . ?
C21 C22 C23 C24 -178.8(11) . . . . ?
C17 C22 C23 C24 1.4(16) . . . . ?
C22 C23 C24 C25 179.0(10) . . . . ?
C22 C23 C24 C29 0.4(16) . . . . ?
C23 C24 C25 C26 179.8(11) . . . . ?
C29 C24 C25 C26 -1.5(16) . . . . ?
C24 C25 C26 C27 1.0(17) . . . . ?
C25 C26 C27 C28 0.4(17) . . . . ?
C26 C27 C28 C29 -1.2(15) . . . . ?
C26 C27 C28 P4 178.2(8) . . . . ?
C1G P4 C28 C27 -58.6(10) . . . . ?
C1H P4 C28 C27 51.3(10) . . . . ?
Re2 P4 C28 C27 177.2(8) . . . . ?
C1G P4 C28 C29 120.8(8) . . . . ?
C1H P4 C28 C29 -129.2(8) . . . . ?
Re2 P4 C28 C29 -3.3(8) . . . . ?
C17 N2 C29 C28 -179.2(9) . . . . ?
Re2 N2 C29 C28 -0.9(12) . . . . ?
C17 N2 C29 C24 2.7(14) . . . . ?
Re2 N2 C29 C24 -179.0(7) . . . . ?
C27 C28 C29 N2 -177.5(9) . . . . ?
P4 C28 C29 N2 3.0(13) . . . . ?
C27 C28 C29 C24 0.6(15) . . . . ?
P4 C28 C29 C24 -178.9(7) . . . . ?
C23 C24 C29 N2 -2.5(15) . . . . ?
C25 C24 C29 N2 178.8(9) . . . . ?
C23 C24 C29 C28 179.4(10) . . . . ?
C25 C24 C29 C28 0.7(15) . . . . ?
C2 P1 C1A C6A -24.0(10) . . . . ?
C1B P1 C1A C6A 85.3(9) . . . . ?
Re1 P1 C1A C6A -139.3(8) . . . . ?
C2 P1 C1A C2A 161.2(8) . . . . ?
C1B P1 C1A C2A -89.5(9) . . . . ?
Re1 P1 C1A C2A 46.0(9) . . . . ?
C6A C1A C2A C3A -1.5(15) . . . . ?
P1 C1A C2A C3A 173.5(8) . . . . ?
C1A C2A C3A C4A 1.5(16) . . . . ?
C2A C3A C4A C5A -0.8(17) . . . . ?
C3A C4A C5A C6A 0.1(18) . . . . ?
C2A C1A C6A C5A 0.8(16) . . . . ?
P1 C1A C6A C5A -173.9(8) . . . . ?
C4A C5A C6A C1A -0.1(18) . . . . ?
C2 P1 C1B C6B -33.0(9) . . . . ?
C1A P1 C1B C6B -145.3(8) . . . . ?
Re1 P1 C1B C6B 79.2(8) . . . . ?
C2 P1 C1B C2B 149.1(9) . . . . ?
C1A P1 C1B C2B 36.7(10) . . . . ?
Re1 P1 C1B C2B -98.7(9) . . . . ?
C6B C1B C2B C3B 0.8(17) . . . . ?
P1 C1B C2B C3B 178.8(9) . . . . ?
C1B C2B C3B C4B 1.5(19) . . . . ?
C2B C3B C4B C5B -2.6(18) . . . . ?
C3B C4B C5B C6B 1.5(16) . . . . ?
C2B C1B C6B C5B -1.9(15) . . . . ?
P1 C1B C6B C5B -179.9(8) . . . . ?
C4B C5B C6B C1B 0.8(16) . . . . ?
C12 P2 C1C C6C -5.6(10) . . . . ?
C1D P2 C1C C6C -113.7(9) . . . . ?
Re1 P2 C1C C6C 108.2(8) . . . . ?
C12 P2 C1C C2C 179.0(8) . . . . ?
C1D P2 C1C C2C 70.9(9) . . . . ?
Re1 P2 C1C C2C -67.1(9) . . . . ?
C6C C1C C2C C3C 2.3(16) . . . . ?
P2 C1C C2C C3C 177.9(8) . . . . ?
C1C C2C C3C C4C 0.0(17) . . . . ?
C2C C3C C4C C5C -2.1(17) . . . . ?
C3C C4C C5C C6C 2.0(17) . . . . ?
C4C C5C C6C C1C 0.3(17) . . . . ?
C2C C1C C6C C5C -2.4(15) . . . . ?
P2 C1C C6C C5C -177.7(8) . . . . ?
C1C P2 C1D C2D 173.1(8) . . . . ?
C12 P2 C1D C2D 60.0(9) . . . . ?
Re1 P2 C1D C2D -51.7(9) . . . . ?
C1C P2 C1D C6D -8.2(10) . . . . ?
C12 P2 C1D C6D -121.3(9) . . . . ?
Re1 P2 C1D C6D 127.0(8) . . . . ?
C6D C1D C2D C3D 0.4(15) . . . . ?
P2 C1D C2D C3D 179.2(8) . . . . ?
C1D C2D C3D C4D -0.7(16) . . . . ?
C2D C3D C4D C5D 1.3(16) . . . . ?
C3D C4D C5D C6D -1.7(16) . . . . ?
C4D C5D C6D C1D 1.4(16) . . . . ?
C2D C1D C6D C5D -0.8(15) . . . . ?
P2 C1D C6D C5D -179.5(8) . . . . ?
C1F P3 C1E C2E 114.8(10) . . . . ?
C18 P3 C1E C2E 5.9(11) . . . . ?
Re2 P3 C1E C2E -107.9(9) . . . . ?
C1F P3 C1E C6E -68.6(9) . . . . ?
C18 P3 C1E C6E -177.4(8) . . . . ?
Re2 P3 C1E C6E 68.8(9) . . . . ?
C6E C1E C2E C3E 0.7(16) . . . . ?
P3 C1E C2E C3E 177.3(9) . . . . ?
C1E C2E C3E C4E 0.2(17) . . . . ?
C2E C3E C4E C5E 0.0(17) . . . . ?
C3E C4E C5E C6E -1.0(18) . . . . ?
C4E C5E C6E C1E 1.9(17) . . . . ?
C2E C1E C6E C5E -1.7(16) . . . . ?
P3 C1E C6E C5E -178.6(8) . . . . ?
C1E P3 C1F C2F 4.1(10) . . . . ?
C18 P3 C1F C2F 118.2(9) . . . . ?
Re2 P3 C1F C2F -130.4(8) . . . . ?
C1E P3 C1F C6F -175.9(8) . . . . ?
C18 P3 C1F C6F -61.8(9) . . . . ?
Re2 P3 C1F C6F 49.5(9) . . . . ?
C6F C1F C2F C3F 0.0(15) . . . . ?
P3 C1F C2F C3F 179.9(8) . . . . ?
C1F C2F C3F C4F -1.3(16) . . . . ?
C2F C3F C4F C5F 1.1(17) . . . . ?
C3F C4F C5F C6F 0.4(16) . . . . ?
C4F C5F C6F C1F -1.8(16) . . . . ?
C2F C1F C6F C5F 1.6(15) . . . . ?
P3 C1F C6F C5F -178.4(8) . . . . ?
C28 P4 C1G C2G 16.0(10) . . . . ?
C1H P4 C1G C2G -94.0(9) . . . . ?
Re2 P4 C1G C2G 130.2(8) . . . . ?
C28 P4 C1G C6G -168.7(8) . . . . ?
C1H P4 C1G C6G 81.3(8) . . . . ?
Re2 P4 C1G C6G -54.5(9) . . . . ?
C6G C1G C2G C3G 1.0(16) . . . . ?
P4 C1G C2G C3G 176.3(9) . . . . ?
C1G C2G C3G C4G -0.9(17) . . . . ?
C2G C3G C4G C5G 0.1(17) . . . . ?
C3G C4G C5G C6G 0.7(17) . . . . ?
C4G C5G C6G C1G -0.6(16) . . . . ?
C2G C1G C6G C5G -0.2(16) . . . . ?
P4 C1G C6G C5G -175.8(8) . . . . ?
C1G P4 C1H C6H -21.2(10) . . . . ?
C28 P4 C1H C6H -134.7(9) . . . . ?
Re2 P4 C1H C6H 112.7(8) . . . . ?
C1G P4 C1H C2H 159.1(8) . . . . ?
C28 P4 C1H C2H 45.6(9) . . . . ?
Re2 P4 C1H C2H -67.0(8) . . . . ?
C6H C1H C2H C3H 1.9(15) . . . . ?
P4 C1H C2H C3H -178.4(7) . . . . ?
C1H C2H C3H C4H -0.5(15) . . . . ?
C2H C3H C4H C5H -0.2(17) . . . . ?
C3H C4H C5H C6H -0.5(18) . . . . ?
C2H C1H C6H C5H -2.6(16) . . . . ?
P4 C1H C6H C5H 177.8(9) . . . . ?
C4H C5H C6H C1H 1.9(18) . . . . ?
