#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/70/4317096.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_4317096
loop_
_publ_author_name
'Jennifer Schroer'
'Stefan Wagner'
'Ulrich Abram'
_publ_contact_author
;
      Ulrich Abram
      Freie Universitaet  Berlin     
      Institute of Chemistry             
      Fabeckstrasse 34-36                     
      D-14195 Berlin         
      Germany                          
;
_publ_contact_author_email       abram@chemie.fu-berlin.de
_publ_contact_author_fax         '0049 (0)30 838 52676'
_publ_contact_author_phone       '0049 (0)30 838 54002'
_publ_section_title
;
 Rhenium Complexes with 2-(Diphenylphosphinomethyl)aniline: Formation of a
 Cyclic, Trinuclear Oxorhenium(V) Core
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10694
_journal_page_last               10701
_journal_paper_doi               10.1021/ic101792j
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C38.75 H39 Cl N2 O2.75 P2 Re'
_chemical_formula_sum            'C38.75 H39 Cl N2 O2.75 P2 Re'
_chemical_formula_weight         860.31
_chemical_name_common            '[ReO2(H2L2)2]Cl*3/2MeOH'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.560(10)
_cell_angle_beta                 95.410(10)
_cell_angle_gamma                109.070(10)
_cell_formula_units_Z            4
_cell_length_a                   11.8360(10)
_cell_length_b                   12.5630(10)
_cell_length_c                   27.119(2)
_cell_measurement_reflns_used    34521
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      29.49
_cell_measurement_theta_min      1.95
_cell_volume                     3775.7(6)
_computing_cell_refinement       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    ortep3
_computing_publication_material  wingx
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            40424
_diffrn_reflns_theta_full        29.29
_diffrn_reflns_theta_max         29.29
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0.1
_exptl_absorpt_coefficient_mu    3.411
_exptl_absorpt_correction_T_max  0.4922
_exptl_absorpt_correction_T_min  0.3740
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-Red 32'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1718
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         2.103
_refine_diff_density_min         -1.942
_refine_diff_density_rms         0.370
_refine_ls_extinction_coef       0.0244(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     885
_refine_ls_number_reflns         20155
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.932
_refine_ls_R_factor_all          0.0900
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1100P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1648
_reflns_number_gt                13154
_reflns_number_total             20155
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101792j_si_002_6.cif
_cod_data_source_block           jssw04
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'heavy atom' was changed to
'heavy'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        3775.7(5)
_cod_database_code               4317096
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re11 Re 0.43811(2) 0.67187(2) 0.154537(8) 0.04160(9) Uani 1 1 d . . .
O101 O 0.4067(5) 0.5569(4) 0.10989(17) 0.0520(11) Uani 1 1 d . . .
O201 O 0.4667(5) 0.7809(4) 0.20373(17) 0.0498(11) Uani 1 1 d . . .
P11 P 0.32455(18) 0.75995(16) 0.10188(6) 0.0475(4) Uani 1 1 d . . .
C11 C 0.1625(8) 0.6933(7) 0.1082(3) 0.0589(18) Uani 1 1 d . . .
H11C H 0.1462 0.7256 0.1390 0.071 Uiso 1 1 calc R . .
H11D H 0.1158 0.7130 0.0811 0.071 Uiso 1 1 calc R . .
C111 C 0.1188(7) 0.5663(7) 0.1080(3) 0.0514(15) Uani 1 1 d . . .
C121 C 0.0279(7) 0.4973(8) 0.0718(3) 0.0614(19) Uani 1 1 d . . .
H121 H -0.0075 0.5309 0.0481 0.074 Uiso 1 1 calc R . .
C131 C -0.0100(7) 0.3832(7) 0.0702(3) 0.063(2) Uani 1 1 d . . .
H131 H -0.0709 0.3392 0.0459 0.076 Uiso 1 1 calc R . .
C141 C 0.0426(8) 0.3320(8) 0.1051(3) 0.068(2) Uani 1 1 d . . .
H141 H 0.0178 0.2535 0.1039 0.082 Uiso 1 1 calc R . .
C151 C 0.1306(7) 0.3964(7) 0.1413(3) 0.0576(17) Uani 1 1 d . . .
H151 H 0.1652 0.3615 0.1647 0.069 Uiso 1 1 calc R . .
C161 C 0.1694(7) 0.5150(6) 0.1435(2) 0.0496(15) Uani 1 1 d . . .
N11 N 0.2616(5) 0.5817(5) 0.18241(19) 0.0465(12) Uani 1 1 d . . .
H11A H 0.2738 0.5361 0.2051 0.056 Uiso 1 1 calc R . .
H11B H 0.2355 0.6333 0.1977 0.056 Uiso 1 1 calc R . .
C211 C 0.3416(7) 0.7413(7) 0.0361(2) 0.0534(16) Uani 1 1 d . . .
C221 C 0.4205(10) 0.8281(8) 0.0148(3) 0.074(3) Uani 1 1 d . . .
H221 H 0.4571 0.8985 0.0329 0.089 Uiso 1 1 calc R . .
C231 C 0.4450(12) 0.8103(10) -0.0334(3) 0.090(3) Uani 1 1 d . . .
H231 H 0.4979 0.8691 -0.0476 0.108 Uiso 1 1 calc R . .
C241 C 0.3931(10) 0.7090(9) -0.0598(3) 0.076(3) Uani 1 1 d . . .
H241 H 0.4078 0.6995 -0.0926 0.091 Uiso 1 1 calc R . .
C251 C 0.3181(10) 0.6184(9) -0.0391(3) 0.078(3) Uani 1 1 d . . .
H251 H 0.2879 0.5468 -0.0565 0.093 Uiso 1 1 calc R . .
C261 C 0.2887(7) 0.6369(7) 0.0089(3) 0.0593(18) Uani 1 1 d . . .
H261 H 0.2333 0.5787 0.0224 0.071 Uiso 1 1 calc R . .
C311 C 0.3399(8) 0.9094(6) 0.1138(3) 0.0554(17) Uani 1 1 d . . .
C321 C 0.4103(9) 0.9758(7) 0.1549(3) 0.067(2) Uani 1 1 d . . .
H321 H 0.4548 0.9457 0.1766 0.081 Uiso 1 1 calc R . .
C331 C 0.4157(11) 1.0879(7) 0.1643(4) 0.079(3) Uani 1 1 d . . .
H331 H 0.4638 1.1324 0.1921 0.095 Uiso 1 1 calc R . .
C341 C 0.3495(11) 1.1328(9) 0.1323(5) 0.088(3) Uani 1 1 d . . .
H341 H 0.3521 1.2072 0.1386 0.106 Uiso 1 1 calc R . .
C351 C 0.2812(12) 1.0680(9) 0.0919(5) 0.092(3) Uani 1 1 d . . .
H351 H 0.2380 1.0984 0.0699 0.110 Uiso 1 1 calc R . .
C361 C 0.2746(10) 0.9555(8) 0.0829(4) 0.077(3) Uani 1 1 d . . .
H361 H 0.2249 0.9112 0.0553 0.093 Uiso 1 1 calc R . .
P21 P 0.63956(17) 0.76161(14) 0.13470(6) 0.0451(4) Uani 1 1 d . . .
C21 C 0.7403(7) 0.7410(6) 0.1862(3) 0.0515(16) Uani 1 1 d . . .
H21C H 0.8233 0.7816 0.1818 0.062 Uiso 1 1 calc R . .
H21D H 0.7239 0.7715 0.2174 0.062 Uiso 1 1 calc R . .
C411 C 0.7233(7) 0.6166(6) 0.1883(2) 0.0502(15) Uani 1 1 d . . .
C421 C 0.8144(8) 0.5745(8) 0.1784(3) 0.0637(19) Uani 1 1 d . . .
H421 H 0.8870 0.6235 0.1706 0.076 Uiso 1 1 calc R . .
C431 C 0.7991(9) 0.4613(8) 0.1799(3) 0.072(2) Uani 1 1 d . . .
H431 H 0.8610 0.4343 0.1731 0.086 Uiso 1 1 calc R . .
C441 C 0.6914(9) 0.3877(7) 0.1917(3) 0.067(2) Uani 1 1 d . . .
H441 H 0.6816 0.3115 0.1931 0.080 Uiso 1 1 calc R . .
C451 C 0.5993(8) 0.4267(6) 0.2012(3) 0.0535(16) Uani 1 1 d . . .
H451 H 0.5269 0.3773 0.2089 0.064 Uiso 1 1 calc R . .
C461 C 0.6151(7) 0.5416(6) 0.1992(2) 0.0465(14) Uani 1 1 d . . .
N21 N 0.5180(5) 0.5827(5) 0.20963(18) 0.0426(11) Uani 1 1 d . . .
H21A H 0.5441 0.6299 0.2378 0.051 Uiso 1 1 calc R . .
H21B H 0.4572 0.5228 0.2167 0.051 Uiso 1 1 calc R . .
C511 C 0.6868(7) 0.7130(6) 0.0782(2) 0.0482(15) Uani 1 1 d . . .
C521 C 0.8086(7) 0.7426(7) 0.0729(3) 0.0599(18) Uani 1 1 d . . .
H521 H 0.8664 0.7809 0.0994 0.072 Uiso 1 1 calc R . .
C531 C 0.8438(8) 0.7145(8) 0.0275(3) 0.067(2) Uani 1 1 d . . .
H531 H 0.9251 0.7352 0.0235 0.081 Uiso 1 1 calc R . .
C541 C 0.7585(9) 0.6564(8) -0.0110(3) 0.068(2) Uani 1 1 d . . .
H541 H 0.7825 0.6372 -0.0410 0.082 Uiso 1 1 calc R . .
C551 C 0.6377(9) 0.6259(7) -0.0060(3) 0.064(2) Uani 1 1 d . . .
H551 H 0.5805 0.5868 -0.0326 0.077 Uiso 1 1 calc R . .
C561 C 0.6024(7) 0.6538(6) 0.0386(3) 0.0561(17) Uani 1 1 d . . .
H561 H 0.5208 0.6325 0.0422 0.067 Uiso 1 1 calc R . .
C611 C 0.6924(7) 0.9150(6) 0.1341(3) 0.0501(15) Uani 1 1 d . . .
C621 C 0.7167(10) 0.9826(7) 0.1781(3) 0.072(2) Uani 1 1 d . . .
H621 H 0.7069 0.9496 0.2079 0.087 Uiso 1 1 calc R . .
C631 C 0.7559(10) 1.0995(7) 0.1788(4) 0.082(3) Uani 1 1 d . . .
H631 H 0.7710 1.1451 0.2086 0.098 Uiso 1 1 calc R . .
C641 C 0.7717(9) 1.1462(7) 0.1349(4) 0.076(3) Uani 1 1 d . . .
H641 H 0.7964 1.2245 0.1349 0.091 Uiso 1 1 calc R . .
C651 C 0.7525(11) 1.0816(8) 0.0919(4) 0.084(3) Uani 1 1 d . . .
H651 H 0.7669 1.1154 0.0625 0.101 Uiso 1 1 calc R . .
C661 C 0.7112(10) 0.9646(7) 0.0906(3) 0.070(2) Uani 1 1 d . . .
H661 H 0.6963 0.9200 0.0605 0.084 Uiso 1 1 calc R . .
Cl11 Cl 0.3118(2) 0.40533(16) 0.26306(7) 0.0603(4) Uani 1 1 d . . .
Re2 Re 0.49209(2) 0.77061(2) 0.350678(8) 0.04189(9) Uani 1 1 d . . .
O102 O 0.5523(5) 0.7205(4) 0.29995(16) 0.0490(11) Uani 1 1 d . . .
O202 O 0.4226(5) 0.8191(4) 0.39691(17) 0.0522(11) Uani 1 1 d . . .
P12 P 0.54100(18) 0.63905(15) 0.40281(6) 0.0474(4) Uani 1 1 d . . .
C12 C 0.4072(7) 0.5109(6) 0.4003(3) 0.0560(17) Uani 1 1 d . . .
H12C H 0.3998 0.4648 0.3693 0.067 Uiso 1 1 calc R . .
H12D H 0.4200 0.4674 0.4273 0.067 Uiso 1 1 calc R . .
C112 C 0.2899(7) 0.5331(6) 0.4039(3) 0.0545(17) Uani 1 1 d . . .
C122 C 0.2234(9) 0.4959(8) 0.4429(3) 0.070(2) Uani 1 1 d . . .
H122 H 0.2497 0.4547 0.4660 0.083 Uiso 1 1 calc R . .
C132 C 0.1188(9) 0.5195(9) 0.4476(3) 0.081(3) Uani 1 1 d . . .
H132 H 0.0754 0.4946 0.4740 0.098 Uiso 1 1 calc R . .
C142 C 0.0784(8) 0.5794(8) 0.4139(4) 0.073(2) Uani 1 1 d . . .
H142 H 0.0090 0.5969 0.4177 0.088 Uiso 1 1 calc R . .
C152 C 0.1412(7) 0.6134(7) 0.3744(3) 0.0612(19) Uani 1 1 d . . .
H152 H 0.1122 0.6518 0.3508 0.073 Uiso 1 1 calc R . .
C162 C 0.2456(7) 0.5920(6) 0.3691(3) 0.0537(16) Uani 1 1 d . . .
N12 N 0.3137(5) 0.6316(5) 0.32797(19) 0.0476(13) Uani 1 1 d . . .
H12A H 0.2687 0.6568 0.3061 0.057 Uiso 1 1 calc R . .
H12B H 0.3273 0.5725 0.3122 0.057 Uiso 1 1 calc R . .
C212 C 0.5864(8) 0.6955(6) 0.4684(2) 0.0547(18) Uani 1 1 d . . .
C222 C 0.7053(9) 0.7321(7) 0.4867(3) 0.066(2) Uani 1 1 d . . .
H222 H 0.7621 0.7207 0.4674 0.079 Uiso 1 1 calc R . .
C232 C 0.7404(11) 0.7873(9) 0.5350(3) 0.088(3) Uani 1 1 d . . .
H232 H 0.8213 0.8121 0.5479 0.106 Uiso 1 1 calc R . .
C242 C 0.6580(12) 0.8051(9) 0.5632(3) 0.085(3) Uani 1 1 d . . .
H242 H 0.6827 0.8407 0.5954 0.102 Uiso 1 1 calc R . .
C252 C 0.5402(11) 0.7714(10) 0.5445(3) 0.086(3) Uani 1 1 d . . .
H252 H 0.4850 0.7873 0.5634 0.104 Uiso 1 1 calc R . .
C262 C 0.5011(9) 0.7127(7) 0.4972(3) 0.066(2) Uani 1 1 d . . .
H262 H 0.4197 0.6857 0.4850 0.079 Uiso 1 1 calc R . .
C312 C 0.6500(7) 0.5728(6) 0.3876(3) 0.0506(15) Uani 1 1 d . . .
C322 C 0.6704(8) 0.4937(7) 0.4174(3) 0.064(2) Uani 1 1 d . . .
H322 H 0.6329 0.4802 0.4462 0.077 Uiso 1 1 calc R . .
C332 C 0.7439(9) 0.4361(7) 0.4054(4) 0.076(3) Uani 1 1 d . . .
H332 H 0.7575 0.3843 0.4263 0.091 Uiso 1 1 calc R . .
C342 C 0.8002(9) 0.4535(7) 0.3617(4) 0.072(2) Uani 1 1 d . . .
H342 H 0.8503 0.4133 0.3534 0.086 Uiso 1 1 calc R . .
C352 C 0.7797(8) 0.5301(8) 0.3319(3) 0.071(2) Uani 1 1 d . . .
H352 H 0.8154 0.5415 0.3027 0.085 Uiso 1 1 calc R . .
C362 C 0.7064(8) 0.5916(8) 0.3444(3) 0.065(2) Uani 1 1 d . . .
H362 H 0.6950 0.6452 0.3242 0.077 Uiso 1 1 calc R . .
P22 P 0.67690(17) 0.92837(15) 0.36636(6) 0.0446(4) Uani 1 1 d . . .
C22 C 0.6796(7) 1.0106(7) 0.3124(2) 0.0537(16) Uani 1 1 d . . .
H22C H 0.7564 1.0712 0.3150 0.064 Uiso 1 1 calc R . .
H22D H 0.6718 0.9619 0.2822 0.064 Uiso 1 1 calc R . .
C412 C 0.5799(7) 1.0599(6) 0.3093(2) 0.0510(16) Uani 1 1 d . . .
C422 C 0.6057(9) 1.1763(7) 0.3130(3) 0.067(2) Uani 1 1 d . . .
H422 H 0.6856 1.2237 0.3168 0.080 Uiso 1 1 calc R . .
C432 C 0.5136(10) 1.2237(7) 0.3110(3) 0.074(2) Uani 1 1 d . . .
H432 H 0.5327 1.3019 0.3143 0.088 Uiso 1 1 calc R . .
C442 C 0.3988(10) 1.1568(7) 0.3043(3) 0.067(2) Uani 1 1 d . . .
H442 H 0.3381 1.1889 0.3021 0.080 Uiso 1 1 calc R . .
C452 C 0.3684(8) 1.0395(6) 0.3006(3) 0.0551(17) Uani 1 1 d . . .
H452 H 0.2880 0.9935 0.2973 0.066 Uiso 1 1 calc R . .
C462 C 0.4583(7) 0.9922(6) 0.3020(2) 0.0494(15) Uani 1 1 d . . .
N22 N 0.4258(5) 0.8700(4) 0.29569(19) 0.0441(12) Uani 1 1 d . . .
H22A H 0.4479 0.8527 0.2662 0.053 Uiso 1 1 calc R . .
H22B H 0.3449 0.8418 0.2925 0.053 Uiso 1 1 calc R . .
C512 C 0.7015(7) 1.0286(5) 0.4209(2) 0.0462(14) Uani 1 1 d . . .
C522 C 0.7901(8) 1.1346(6) 0.4242(3) 0.0580(18) Uani 1 1 d . . .
H522 H 0.8321 1.1580 0.3973 0.070 Uiso 1 1 calc R . .
C532 C 0.8148(8) 1.2043(6) 0.4677(3) 0.063(2) Uani 1 1 d . . .
H532 H 0.8747 1.2747 0.4700 0.075 Uiso 1 1 calc R . .
C542 C 0.7537(9) 1.1733(7) 0.5081(3) 0.064(2) Uani 1 1 d . . .
H542 H 0.7710 1.2224 0.5370 0.076 Uiso 1 1 calc R . .
C552 C 0.6673(8) 1.0691(7) 0.5049(3) 0.0585(18) Uani 1 1 d . . .
H552 H 0.6262 1.0465 0.5321 0.070 Uiso 1 1 calc R . .
C562 C 0.6400(7) 0.9968(7) 0.4618(3) 0.0538(16) Uani 1 1 d . . .
H562 H 0.5803 0.9263 0.4600 0.065 Uiso 1 1 calc R . .
C612 C 0.8206(7) 0.9027(6) 0.3693(3) 0.0520(16) Uani 1 1 d . . .
C622 C 0.8949(9) 0.9192(8) 0.4137(3) 0.070(2) Uani 1 1 d . . .
H622 H 0.8713 0.9425 0.4431 0.084 Uiso 1 1 calc R . .
C632 C 1.0049(10) 0.9011(10) 0.4145(5) 0.089(3) Uani 1 1 d . . .
H632 H 1.0561 0.9144 0.4441 0.107 Uiso 1 1 calc R . .
C642 C 1.0371(11) 0.8635(9) 0.3710(5) 0.095(3) Uani 1 1 d . . .
H642 H 1.1087 0.8476 0.3719 0.114 Uiso 1 1 calc R . .
C652 C 0.9694(11) 0.8493(10) 0.3283(5) 0.087(3) Uani 1 1 d . . .
H652 H 0.9948 0.8268 0.2992 0.104 Uiso 1 1 calc R . .
C662 C 0.8597(9) 0.8681(8) 0.3265(3) 0.070(2) Uani 1 1 d . . .
H662 H 0.8119 0.8573 0.2961 0.084 Uiso 1 1 calc R . .
Cl12 Cl 0.14822(19) 0.7338(2) 0.24893(7) 0.0661(5) Uani 1 1 d . . .
C97 C -0.0472(18) 0.204(2) 0.3250(7) 0.105(9) Uani 0.50 1 d P . .
H97A H -0.0958 0.1881 0.3517 0.157 Uiso 0.50 1 d P . .
H97B H -0.0846 0.1598 0.2956 0.157 Uiso 0.50 1 d P . .
H97C H -0.0217 0.2833 0.3212 0.157 Uiso 0.50 1 d P . .
O97 O 0.0548(18) 0.1785(17) 0.3395(8) 0.129(7) Uani 0.50 1 d P . .
H97 H 0.0476 0.1139 0.3289 0.193 Uiso 0.50 1 d P . .
C98 C 0.0254(18) 0.3123(16) 0.2490(6) 0.078(5) Uani 0.50 1 d PD . .
H98A H 0.1061 0.3241 0.2472 0.117 Uiso 0.50 1 d P . .
H98B H -0.0243 0.2859 0.2186 0.117 Uiso 0.50 1 d P . .
H98C H -0.0049 0.2626 0.2743 0.117 Uiso 0.50 1 d P . .
O98 O 0.005(2) 0.400(2) 0.2652(6) 0.134(8) Uani 0.50 1 d PD . .
H98 H 0.0355 0.4182 0.2943 0.200 Uiso 0.50 1 calc PR . .
C99 C 0.0612(17) 0.980(2) 0.1947(8) 0.088(6) Uani 0.50 1 d P . .
H99A H 0.0615 0.9870 0.2309 0.131 Uiso 0.50 1 d P . .
H99B H -0.0007 1.0095 0.1809 0.131 Uiso 0.50 1 d P . .
H99C H 0.1369 1.0249 0.1867 0.131 Uiso 0.50 1 d P . .
O99 O 0.0334(9) 0.8751(10) 0.1790(4) 0.057(2) Uani 0.50 1 d P . .
H99 H -0.0015 0.8352 0.1986 0.085 Uiso 0.50 1 d P . .
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'
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'
N N 0.0061 0.0033 '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
O101 Re11 O201 175.3(2) . . ?
O101 Re11 N21 90.3(2) . . ?
O201 Re11 N21 86.0(2) . . ?
O101 Re11 N11 87.9(2) . . ?
O201 Re11 N11 88.9(2) . . ?
N21 Re11 N11 85.5(2) . . ?
O101 Re11 P21 94.27(17) . . ?
O201 Re11 P21 88.52(17) . . ?
N21 Re11 P21 87.00(15) . . ?
N11 Re11 P21 172.24(15) . . ?
O101 Re11 P11 91.60(17) . . ?
O201 Re11 P11 91.60(15) . . ?
N21 Re11 P11 171.10(15) . . ?
N11 Re11 P11 85.85(15) . . ?
P21 Re11 P11 101.52(6) . . ?
C211 P11 C311 104.8(3) . . ?
C211 P11 C11 107.2(4) . . ?
C311 P11 C11 100.0(4) . . ?
C211 P11 Re11 113.2(3) . . ?
C311 P11 Re11 121.8(3) . . ?
C11 P11 Re11 108.3(3) . . ?
C111 C11 P11 115.6(6) . . ?
C161 C111 C121 118.4(7) . . ?
C161 C111 C11 120.5(7) . . ?
C121 C111 C11 121.1(7) . . ?
C131 C121 C111 121.9(8) . . ?
C121 C131 C141 119.6(7) . . ?
C151 C141 C131 120.2(8) . . ?
C141 C151 C161 120.5(8) . . ?
C111 C161 C151 119.4(7) . . ?
C111 C161 N11 121.0(6) . . ?
C151 C161 N11 119.7(7) . . ?
C161 N11 Re11 113.4(4) . . ?
C221 C211 C261 119.2(7) . . ?
C221 C211 P11 119.5(6) . . ?
C261 C211 P11 120.8(6) . . ?
C211 C221 C231 120.0(9) . . ?
C241 C231 C221 120.6(10) . . ?
C231 C241 C251 121.2(8) . . ?
C241 C251 C261 118.4(9) . . ?
C211 C261 C251 120.4(8) . . ?
C361 C311 C321 118.4(8) . . ?
C361 C311 P11 119.8(7) . . ?
C321 C311 P11 121.7(6) . . ?
C311 C321 C331 120.5(9) . . ?
C341 C331 C321 120.0(9) . . ?
C351 C341 C331 119.4(9) . . ?
C341 C351 C361 120.6(10) . . ?
C311 C361 C351 121.0(10) . . ?
C511 P21 C611 103.2(3) . . ?
C511 P21 C21 105.7(3) . . ?
C611 P21 C21 102.5(3) . . ?
C511 P21 Re11 120.1(2) . . ?
C611 P21 Re11 117.7(2) . . ?
C21 P21 Re11 105.8(3) . . ?
C411 C21 P21 110.9(5) . . ?
C421 C411 C461 118.5(7) . . ?
C421 C411 C21 120.8(7) . . ?
C461 C411 C21 120.7(7) . . ?
C431 C421 C411 121.0(9) . . ?
C421 C431 C441 119.9(8) . . ?
C451 C441 C431 120.4(8) . . ?
C441 C451 C461 119.4(8) . . ?
C411 C461 C451 120.8(7) . . ?
C411 C461 N21 119.9(6) . . ?
C451 C461 N21 119.2(7) . . ?
C461 N21 Re11 121.9(4) . . ?
C561 C511 C521 119.2(7) . . ?
C561 C511 P21 120.6(6) . . ?
C521 C511 P21 120.0(5) . . ?
C511 C521 C531 119.6(7) . . ?
C541 C531 C521 119.9(8) . . ?
C531 C541 C551 121.0(7) . . ?
C541 C551 C561 119.4(8) . . ?
C551 C561 C511 120.8(8) . . ?
C661 C611 C621 119.1(7) . . ?
C661 C611 P21 121.5(6) . . ?
C621 C611 P21 119.4(6) . . ?
C611 C621 C631 120.7(8) . . ?
C641 C631 C621 118.8(8) . . ?
C651 C641 C631 121.1(8) . . ?
C641 C651 C661 120.7(8) . . ?
C611 C661 C651 119.6(8) . . ?
O202 Re2 O102 175.2(2) . . ?
O202 Re2 N22 90.5(2) . . ?
O102 Re2 N22 85.7(2) . . ?
O202 Re2 N12 86.9(2) . . ?
O102 Re2 N12 89.9(2) . . ?
N22 Re2 N12 86.0(2) . . ?
O202 Re2 P22 94.88(17) . . ?
O102 Re2 P22 87.91(17) . . ?
N22 Re2 P22 87.56(16) . . ?
N12 Re2 P22 173.37(14) . . ?
O202 Re2 P12 92.09(17) . . ?
O102 Re2 P12 91.25(15) . . ?
N22 Re2 P12 171.38(14) . . ?
N12 Re2 P12 85.90(15) . . ?
P22 Re2 P12 100.39(6) . . ?
C312 P12 C212 105.2(4) . . ?
C312 P12 C12 99.0(4) . . ?
C212 P12 C12 107.4(4) . . ?
C312 P12 Re2 121.3(2) . . ?
C212 P12 Re2 113.4(2) . . ?
C12 P12 Re2 109.0(2) . . ?
C112 C12 P12 114.8(5) . . ?
C122 C112 C162 118.1(8) . . ?
C122 C112 C12 120.0(7) . . ?
C162 C112 C12 121.8(7) . . ?
C132 C122 C112 120.5(9) . . ?
C142 C132 C122 120.6(8) . . ?
C132 C142 C152 119.4(9) . . ?
C162 C152 C142 121.2(9) . . ?
C152 C162 C112 120.2(7) . . ?
C152 C162 N12 120.9(7) . . ?
C112 C162 N12 118.9(7) . . ?
C162 N12 Re2 114.4(4) . . ?
C222 C212 C262 120.7(7) . . ?
C222 C212 P12 119.2(6) . . ?
C262 C212 P12 119.6(6) . . ?
C212 C222 C232 118.8(9) . . ?
C242 C232 C222 121.0(10) . . ?
C252 C242 C232 120.2(9) . . ?
C242 C252 C262 120.5(10) . . ?
C212 C262 C252 118.8(9) . . ?
C322 C312 C362 118.7(8) . . ?
C322 C312 P12 118.9(6) . . ?
C362 C312 P12 122.1(6) . . ?
C332 C322 C312 121.0(9) . . ?
C322 C332 C342 120.7(9) . . ?
C352 C342 C332 118.7(9) . . ?
C342 C352 C362 121.1(9) . . ?
C352 C362 C312 119.8(8) . . ?
C512 P22 C612 101.8(3) . . ?
C512 P22 C22 105.8(3) . . ?
C612 P22 C22 103.2(4) . . ?
C512 P22 Re2 119.3(2) . . ?
C612 P22 Re2 119.4(2) . . ?
C22 P22 Re2 105.6(3) . . ?
C412 C22 P22 111.7(5) . . ?
C422 C412 C462 117.2(8) . . ?
C422 C412 C22 120.5(8) . . ?
C462 C412 C22 122.3(6) . . ?
C412 C422 C432 121.2(9) . . ?
C442 C432 C422 120.1(8) . . ?
C432 C442 C452 120.8(9) . . ?
C462 C452 C442 119.5(9) . . ?
C452 C462 C412 121.2(7) . . ?
C452 C462 N22 119.1(7) . . ?
C412 C462 N22 119.7(6) . . ?
C462 N22 Re2 123.4(4) . . ?
C522 C512 C562 118.9(6) . . ?
C522 C512 P22 120.4(5) . . ?
C562 C512 P22 120.4(5) . . ?
C532 C522 C512 119.2(8) . . ?
C522 C532 C542 122.1(8) . . ?
C552 C542 C532 118.7(7) . . ?
C542 C552 C562 120.8(8) . . ?
C552 C562 C512 120.4(7) . . ?
C622 C612 C662 117.8(8) . . ?
C622 C612 P22 121.6(6) . . ?
C662 C612 P22 120.5(6) . . ?
C612 C622 C632 120.2(9) . . ?
C642 C632 C622 119.2(10) . . ?
C652 C642 C632 121.7(10) . . ?
C642 C652 C662 120.0(10) . . ?
C612 C662 C652 121.0(9) . . ?
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
Re11 O101 1.743(5) . ?
Re11 O201 1.776(5) . ?
Re11 N21 2.239(5) . ?
Re11 N11 2.253(6) . ?
Re11 P21 2.4095(19) . ?
Re11 P11 2.4241(18) . ?
P11 C211 1.823(7) . ?
P11 C311 1.831(7) . ?
P11 C11 1.855(9) . ?
C11 C111 1.507(11) . ?
C111 C161 1.386(10) . ?
C111 C121 1.400(10) . ?
C121 C131 1.352(12) . ?
C131 C141 1.387(13) . ?
C141 C151 1.362(11) . ?
C151 C161 1.404(10) . ?
C161 N11 1.444(9) . ?
C211 C221 1.381(12) . ?
C211 C261 1.383(11) . ?
C221 C231 1.388(12) . ?
C231 C241 1.342(14) . ?
C241 C251 1.383(14) . ?
C251 C261 1.402(11) . ?
C311 C361 1.366(12) . ?
C311 C321 1.374(12) . ?
C321 C331 1.396(11) . ?
C331 C341 1.381(15) . ?
C341 C351 1.344(16) . ?
C351 C361 1.394(13) . ?
P21 C511 1.816(7) . ?
P21 C611 1.823(7) . ?
P21 C21 1.837(7) . ?
C21 C411 1.514(10) . ?
C411 C421 1.387(11) . ?
C411 C461 1.390(11) . ?
C421 C431 1.377(12) . ?
C431 C441 1.387(14) . ?
C441 C451 1.373(11) . ?
C451 C461 1.398(9) . ?
C461 N21 1.449(9) . ?
C511 C561 1.385(10) . ?
C511 C521 1.391(11) . ?
C521 C531 1.397(10) . ?
C531 C541 1.366(13) . ?
C541 C551 1.376(13) . ?
C551 C561 1.379(10) . ?
C611 C661 1.370(11) . ?
C611 C621 1.371(10) . ?
C621 C631 1.386(12) . ?
C631 C641 1.360(13) . ?
C641 C651 1.336(13) . ?
C651 C661 1.386(12) . ?
Re2 O202 1.745(5) . ?
Re2 O102 1.780(5) . ?
Re2 N22 2.246(5) . ?
Re2 N12 2.258(6) . ?
Re2 P22 2.4043(19) . ?
Re2 P12 2.4139(18) . ?
P12 C312 1.813(8) . ?
P12 C212 1.837(7) . ?
P12 C12 1.845(8) . ?
C12 C112 1.514(12) . ?
C112 C122 1.391(11) . ?
C112 C162 1.401(11) . ?
C122 C132 1.379(15) . ?
C132 C142 1.367(15) . ?
C142 C152 1.372(12) . ?
C152 C162 1.366(11) . ?
C162 N12 1.455(9) . ?
C212 C222 1.361(12) . ?
C212 C262 1.394(12) . ?
C222 C232 1.402(11) . ?
C232 C242 1.359(16) . ?
C242 C252 1.354(16) . ?
C252 C262 1.398(11) . ?
C312 C322 1.386(10) . ?
C312 C362 1.396(11) . ?
C322 C332 1.350(13) . ?
C332 C342 1.408(15) . ?
C342 C352 1.361(13) . ?
C352 C362 1.388(12) . ?
P22 C512 1.818(6) . ?
P22 C612 1.827(8) . ?
P22 C22 1.839(7) . ?
C22 C412 1.500(11) . ?
C412 C422 1.388(10) . ?
C412 C462 1.400(11) . ?
C422 C432 1.401(13) . ?
C432 C442 1.332(14) . ?
C442 C452 1.393(11) . ?
C452 C462 1.377(10) . ?
C462 N22 1.450(8) . ?
C512 C522 1.391(10) . ?
C512 C562 1.392(10) . ?
C522 C532 1.373(10) . ?
C532 C542 1.375(12) . ?
C542 C552 1.365(12) . ?
C552 C562 1.380(9) . ?
C612 C622 1.384(11) . ?
C612 C662 1.386(10) . ?
C622 C632 1.391(13) . ?
C632 C642 1.376(15) . ?
C642 C652 1.311(16) . ?
C652 C662 1.391(13) . ?
C97 O97 1.38(3) . ?
C98 O98 1.264(16) . ?
C99 O99 1.29(3) . ?
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
N11 H11A Cl11 0.90 2.46 3.356(6) 176.3 .
N11 H11B Cl12 0.90 2.34 3.227(6) 166.7 .
N21 H21A O102 0.90 1.95 2.826(7) 163.9 .
N21 H21B Cl11 0.90 2.39 3.246(6) 159.4 .
N12 H12A Cl12 0.90 2.46 3.358(6) 177.5 .
N12 H12B Cl11 0.90 2.36 3.241(6) 165.7 .
N22 H22A O201 0.90 1.94 2.818(7) 166.4 .
N22 H22B Cl12 0.90 2.42 3.256(6) 154.0 .
O99 H99 Cl12 0.80 2.80 3.178(10) 110.8 .
