# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_ads25b
_database_code_depnum_ccdc_archive 'CCDC 2340969'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-06-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 Cl3 N O2 P Re'
_chemical_formula_sum            'C44 H52 Cl3 N O2 P Re'
_chemical_formula_weight         950.38
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.2614(3)
_cell_length_b                   13.6220(3)
_cell_length_c                   27.5513(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.8020(10)
_cell_angle_gamma                90
_cell_volume                     4204.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      2.68
_shelx_estimated_absorpt_T_max   0.833
_shelx_estimated_absorpt_T_min   0.649
_exptl_absorpt_coefficient_mu    3.155
_exptl_absorpt_correction_T_max  0.745757
_exptl_absorpt_correction_T_min  0.607137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1303 before and 0.0643 after correction.
 
For component 2:
 wR2(int) was 0.1488 before and 0.0668 after correction.
 The Ratio of minimum to maximum transmission is 0.80.

Final HKLF 4 output contains 101384 reflections, Rint = 0.0911
 (59304 with I > 3sig(I), Rint = 0.0778)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            21029
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.720
_diffrn_reflns_theta_min         1.669
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8955
_reflns_number_total             10878
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.209
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10878
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.059
_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)+(0.0256P)²+8.0926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0741
_refine_ls_wR_factor_ref         0.0778
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74624(2) 0.39653(2) 0.64046(2) 0.01628(5) Uani 1 1 d . . . . .
Cl1 Cl 0.78822(10) 0.37780(7) 0.55892(4) 0.0324(2) Uani 1 1 d . . . . .
Cl2 Cl 0.94726(9) 0.38893(8) 0.66800(5) 0.0399(3) Uani 1 1 d . . . . .
Cl3 Cl 0.69736(12) 0.45127(8) 0.71597(4) 0.0441(3) Uani 1 1 d . . . . .
P1 P 0.76765(8) 0.65318(6) 0.62447(3) 0.01698(18) Uani 1 1 d . . . . .
O1 O 0.5745(2) 0.39644(18) 0.61684(10) 0.0232(5) Uani 1 1 d . . . . .
O2 O 0.7551(2) 0.54283(18) 0.62431(10) 0.0225(5) Uani 1 1 d . . . . .
N1 N 0.7052(2) 0.2573(2) 0.65004(10) 0.0157(6) Uani 1 1 d . . . . .
C1 C 0.5178(3) 0.3119(2) 0.61744(13) 0.0179(7) Uani 1 1 d . . . . .
C2 C 0.5879(3) 0.2314(3) 0.63562(13) 0.0163(7) Uani 1 1 d . . . . .
C3 C 0.5382(3) 0.1376(3) 0.63805(14) 0.0197(7) Uani 1 1 d . . . . .
H3 H 0.5862 0.0839 0.6501 0.024 Uiso 1 1 calc R U . . .
C4 C 0.4201(3) 0.1238(2) 0.62294(14) 0.0200(7) Uani 1 1 d . . . . .
C5 C 0.3514(3) 0.2060(3) 0.60452(13) 0.0184(7) Uani 1 1 d . . . . .
H5 H 0.2695 0.1952 0.5939 0.022 Uiso 1 1 calc R U . . .
C6 C 0.3950(3) 0.3001(2) 0.60094(13) 0.0179(7) Uani 1 1 d . . . . .
C7 C 0.3592(3) 0.0238(3) 0.62490(15) 0.0222(8) Uani 1 1 d . . . . .
C8 C 0.3118(4) -0.0069(3) 0.57299(15) 0.0287(9) Uani 1 1 d . . . . .
H8A H 0.2521 0.0407 0.5595 0.043 Uiso 1 1 calc R U . . .
H8B H 0.2751 -0.0721 0.5738 0.043 Uiso 1 1 calc R U . . .
H8C H 0.3779 -0.0091 0.5524 0.043 Uiso 1 1 calc R U . . .
C9 C 0.2553(3) 0.0315(3) 0.65714(15) 0.0266(8) Uani 1 1 d . . . . .
H9A H 0.2859 0.0546 0.6897 0.040 Uiso 1 1 calc R U . . .
H9B H 0.2184 -0.0332 0.6597 0.040 Uiso 1 1 calc R U . . .
H9C H 0.1958 0.0780 0.6424 0.040 Uiso 1 1 calc R U . . .
C10 C 0.4461(4) -0.0555(3) 0.64586(18) 0.0340(10) Uani 1 1 d . . . . .
H10A H 0.5136 -0.0597 0.6261 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4049 -0.1189 0.6454 0.051 Uiso 1 1 calc R U . . .
H10C H 0.4754 -0.0387 0.6795 0.051 Uiso 1 1 calc R U . . .
C11 C 0.3197(3) 0.3871(3) 0.58058(14) 0.0216(7) Uani 1 1 d . . . . .
C12 C 0.3143(3) 0.4655(3) 0.62053(15) 0.0253(8) Uani 1 1 d . . . . .
H12A H 0.2696 0.4397 0.6465 0.038 Uiso 1 1 calc R U . . .
H12B H 0.2743 0.5243 0.6064 0.038 Uiso 1 1 calc R U . . .
H12C H 0.3955 0.4824 0.6341 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3738(4) 0.4301(3) 0.53625(14) 0.0270(8) Uani 1 1 d . . . . .
H13A H 0.4549 0.4535 0.5463 0.041 Uiso 1 1 calc R U . . .
H13B H 0.3245 0.4850 0.5229 0.041 Uiso 1 1 calc R U . . .
H13C H 0.3766 0.3792 0.5112 0.041 Uiso 1 1 calc R U . . .
C14 C 0.1902(4) 0.3568(3) 0.56439(18) 0.0343(10) Uani 1 1 d . . . . .
H14A H 0.1896 0.3065 0.5389 0.051 Uiso 1 1 calc R U . . .
H14B H 0.1450 0.4142 0.5515 0.051 Uiso 1 1 calc R U . . .
H14C H 0.1536 0.3303 0.5924 0.051 Uiso 1 1 calc R U . . .
C15 C 0.7803(3) 0.1763(3) 0.67116(13) 0.0186(7) Uani 1 1 d . . . . .
C16 C 0.8437(3) 0.1196(2) 0.64052(13) 0.0186(7) Uani 1 1 d . . . . .
C17 C 0.9123(3) 0.0411(3) 0.66138(15) 0.0246(8) Uani 1 1 d . . . . .
H17 H 0.9587 0.0031 0.6414 0.030 Uiso 1 1 calc R U . . .
C18 C 0.9137(4) 0.0180(3) 0.70996(15) 0.0283(9) Uani 1 1 d . . . . .
H18 H 0.9608 -0.0351 0.7234 0.034 Uiso 1 1 calc R U . . .
C19 C 0.8459(3) 0.0728(3) 0.73922(15) 0.0255(8) Uani 1 1 d . . . . .
H19 H 0.8452 0.0555 0.7726 0.031 Uiso 1 1 calc R U . . .
C20 C 0.7778(3) 0.1537(3) 0.72064(13) 0.0206(7) Uani 1 1 d . . . . .
C21 C 0.8416(3) 0.1348(3) 0.58577(14) 0.0236(8) Uani 1 1 d . . . . .
H21 H 0.7903 0.1934 0.5772 0.028 Uiso 1 1 calc R U . . .
C22 C 0.7850(5) 0.0487(3) 0.55737(17) 0.0414(11) Uani 1 1 d . . . . .
H22A H 0.8347 -0.0098 0.5638 0.062 Uiso 1 1 calc R U . . .
H22B H 0.7782 0.0637 0.5224 0.062 Uiso 1 1 calc R U . . .
H22C H 0.7054 0.0364 0.5675 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9644(4) 0.1576(4) 0.57091(18) 0.0435(12) Uani 1 1 d . . . . .
H23A H 1.0157 0.0997 0.5764 0.065 Uiso 1 1 calc R U . . .
H23B H 0.9992 0.2126 0.5904 0.065 Uiso 1 1 calc R U . . .
H23C H 0.9579 0.1753 0.5363 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7056(4) 0.2092(3) 0.75497(15) 0.0299(9) Uani 1 1 d . . . . .
H24 H 0.6659 0.2655 0.7365 0.036 Uiso 1 1 calc R U . . .
C25 C 0.6079(5) 0.1441(4) 0.7726(2) 0.0505(14) Uani 1 1 d . . . . .
H25A H 0.5543 0.1220 0.7445 0.076 Uiso 1 1 calc R U . . .
H25B H 0.5624 0.1815 0.7948 0.076 Uiso 1 1 calc R U . . .
H25C H 0.6445 0.0869 0.7898 0.076 Uiso 1 1 calc R U . . .
C26 C 0.7880(5) 0.2513(4) 0.79754(18) 0.0522(14) Uani 1 1 d . . . . .
H26A H 0.8214 0.1975 0.8182 0.078 Uiso 1 1 calc R U . . .
H26B H 0.7423 0.2953 0.8168 0.078 Uiso 1 1 calc R U . . .
H26C H 0.8529 0.2881 0.7848 0.078 Uiso 1 1 calc R U . . .
C27 C 0.9036(3) 0.6872(3) 0.59996(13) 0.0188(7) Uani 1 1 d . . . . .
C28 C 0.9562(4) 0.6215(3) 0.57068(15) 0.0291(9) Uani 1 1 d . . . . .
H28 H 0.9240 0.5575 0.5653 0.035 Uiso 1 1 calc R U . . .
C29 C 1.0574(4) 0.6502(3) 0.54903(17) 0.0357(10) Uani 1 1 d . . . . .
H29 H 1.0946 0.6054 0.5289 0.043 Uiso 1 1 calc R U . . .
C30 C 1.1033(3) 0.7426(3) 0.55668(16) 0.0330(10) Uani 1 1 d . . . . .
H30 H 1.1719 0.7616 0.5416 0.040 Uiso 1 1 calc R U . . .
C31 C 1.0516(4) 0.8080(3) 0.58578(17) 0.0352(10) Uani 1 1 d . . . . .
H31 H 1.0839 0.8721 0.5906 0.042 Uiso 1 1 calc R U . . .
C32 C 0.9514(3) 0.7802(3) 0.60829(16) 0.0296(9) Uani 1 1 d . . . . .
H32 H 0.9160 0.8247 0.6292 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7709(3) 0.7053(2) 0.68378(13) 0.0194(7) Uani 1 1 d . . . . .
C34 C 0.8655(3) 0.6786(3) 0.71836(14) 0.0256(8) Uani 1 1 d . . . . .
H34 H 0.9247 0.6340 0.7097 0.031 Uiso 1 1 calc R U . . .
C35 C 0.8725(4) 0.7170(3) 0.76474(15) 0.0322(9) Uani 1 1 d . . . . .
H35 H 0.9380 0.7008 0.7878 0.039 Uiso 1 1 calc R U . . .
C36 C 0.7840(4) 0.7794(3) 0.77772(16) 0.0360(10) Uani 1 1 d . . . . .
H36 H 0.7875 0.8040 0.8101 0.043 Uiso 1 1 calc R U . . .
C37 C 0.6921(4) 0.8058(4) 0.74446(17) 0.0413(11) Uani 1 1 d . . . . .
H37 H 0.6329 0.8497 0.7537 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6837(4) 0.7692(3) 0.69690(16) 0.0316(9) Uani 1 1 d . . . . .
H38 H 0.6192 0.7878 0.6738 0.038 Uiso 1 1 calc R U . . .
C39 C 0.6444(3) 0.7048(2) 0.58572(13) 0.0183(7) Uani 1 1 d . . . . .
C40 C 0.6588(3) 0.7852(3) 0.55538(15) 0.0250(8) Uani 1 1 d . . . . .
H40 H 0.7341 0.8167 0.5557 0.030 Uiso 1 1 calc R U . . .
C41 C 0.5627(4) 0.8183(3) 0.52500(15) 0.0315(9) Uani 1 1 d . . . . .
H41 H 0.5719 0.8735 0.5046 0.038 Uiso 1 1 calc R U . . .
C42 C 0.4531(4) 0.7726(3) 0.52376(16) 0.0321(9) Uani 1 1 d . . . . .
H42 H 0.3879 0.7949 0.5020 0.039 Uiso 1 1 calc R U . . .
C43 C 0.4389(4) 0.6943(3) 0.55443(18) 0.0358(10) Uani 1 1 d . . . . .
H43 H 0.3631 0.6638 0.5544 0.043 Uiso 1 1 calc R U . . .
C44 C 0.5346(3) 0.6600(3) 0.58516(16) 0.0294(9) Uani 1 1 d . . . . .
H44 H 0.5246 0.6055 0.6059 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3557(10) . ?
Re1 Cl2 2.3160(10) . ?
Re1 Cl3 2.3278(10) . ?
Re1 O1 1.977(2) . ?
Re1 O2 2.047(2) . ?
Re1 N1 1.976(3) . ?
P1 O2 1.510(3) . ?
P1 C27 1.795(4) . ?
P1 C33 1.778(4) . ?
P1 C39 1.806(4) . ?
O1 C1 1.317(4) . ?
N1 C2 1.386(4) . ?
N1 C15 1.473(4) . ?
C1 C2 1.413(5) . ?
C1 C6 1.420(5) . ?
C2 C3 1.399(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.366(5) . ?
C4 C5 1.424(5) . ?
C4 C7 1.529(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(5) . ?
C6 C11 1.530(5) . ?
C7 C8 1.534(6) . ?
C7 C9 1.542(5) . ?
C7 C10 1.531(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.539(5) . ?
C11 C13 1.535(5) . ?
C11 C14 1.537(5) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(5) . ?
C15 C20 1.401(5) . ?
C16 C17 1.407(5) . ?
C16 C21 1.520(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.409(5) . ?
C20 C24 1.511(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.515(6) . ?
C21 C23 1.514(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.530(6) . ?
C24 C26 1.531(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.378(5) . ?
C27 C32 1.387(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.394(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.367(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.403(5) . ?
C33 C38 1.387(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.376(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.384(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.359(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(5) . ?
C39 C44 1.379(5) . ?
C40 H40 0.9500 . ?
C40 C41 1.376(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.380(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.380(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.382(6) . ?
C44 H44 0.9500 . ?

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
Cl2 Re1 Cl1 91.37(4) . . ?
Cl2 Re1 Cl3 91.90(5) . . ?
Cl3 Re1 Cl1 167.24(4) . . ?
O1 Re1 Cl1 88.29(8) . . ?
O1 Re1 Cl2 177.40(8) . . ?
O1 Re1 Cl3 88.99(9) . . ?
O1 Re1 O2 89.81(10) . . ?
O2 Re1 Cl1 83.07(8) . . ?
O2 Re1 Cl2 92.71(8) . . ?
O2 Re1 Cl3 84.46(8) . . ?
N1 Re1 Cl1 95.49(9) . . ?
N1 Re1 Cl2 98.47(8) . . ?
N1 Re1 Cl3 96.23(9) . . ?
N1 Re1 O1 79.00(11) . . ?
N1 Re1 O2 168.77(11) . . ?
O2 P1 C27 109.81(16) . . ?
O2 P1 C33 113.14(16) . . ?
O2 P1 C39 108.67(16) . . ?
C27 P1 C39 108.09(16) . . ?
C33 P1 C27 107.68(17) . . ?
C33 P1 C39 109.33(16) . . ?
C1 O1 Re1 117.1(2) . . ?
P1 O2 Re1 167.30(18) . . ?
C2 N1 Re1 115.8(2) . . ?
C2 N1 C15 114.5(3) . . ?
C15 N1 Re1 129.7(2) . . ?
O1 C1 C2 115.4(3) . . ?
O1 C1 C6 123.5(3) . . ?
C2 C1 C6 121.1(3) . . ?
N1 C2 C1 112.7(3) . . ?
N1 C2 C3 126.4(3) . . ?
C3 C2 C1 120.9(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 118.6(3) . . ?
C3 C4 C7 122.5(3) . . ?
C5 C4 C7 118.9(3) . . ?
C4 C5 H5 117.6 . . ?
C6 C5 C4 124.8(3) . . ?
C6 C5 H5 117.6 . . ?
C1 C6 C11 121.0(3) . . ?
C5 C6 C1 115.1(3) . . ?
C5 C6 C11 123.9(3) . . ?
C4 C7 C8 109.0(3) . . ?
C4 C7 C9 109.2(3) . . ?
C4 C7 C10 111.8(3) . . ?
C8 C7 C9 110.0(3) . . ?
C10 C7 C8 108.0(3) . . ?
C10 C7 C9 108.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 C12 109.6(3) . . ?
C6 C11 C13 109.7(3) . . ?
C6 C11 C14 111.9(3) . . ?
C13 C11 C12 110.6(3) . . ?
C13 C11 C14 108.2(3) . . ?
C14 C11 C12 106.8(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 119.0(3) . . ?
C16 C15 C20 121.9(3) . . ?
C20 C15 N1 118.8(3) . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C21 124.6(3) . . ?
C17 C16 C21 117.5(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.6(4) . . ?
C18 C17 H17 119.2 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.5(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.3 . . ?
C18 C19 C20 121.5(4) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 117.5(3) . . ?
C15 C20 C24 124.3(3) . . ?
C19 C20 C24 118.1(3) . . ?
C16 C21 H21 107.1 . . ?
C22 C21 C16 111.8(3) . . ?
C22 C21 H21 107.1 . . ?
C23 C21 C16 111.9(3) . . ?
C23 C21 H21 107.1 . . ?
C23 C21 C22 111.6(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 107.9 . . ?
C20 C24 C25 110.9(4) . . ?
C20 C24 C26 110.2(4) . . ?
C25 C24 H24 107.9 . . ?
C25 C24 C26 111.9(4) . . ?
C26 C24 H24 107.9 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 119.1(3) . . ?
C28 C27 C32 120.5(3) . . ?
C32 C27 P1 120.3(3) . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(4) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(4) . . ?
C32 C31 H31 120.1 . . ?
C27 C32 C31 119.5(4) . . ?
C27 C32 H32 120.2 . . ?
C31 C32 H32 120.2 . . ?
C34 C33 P1 117.7(3) . . ?
C38 C33 P1 122.7(3) . . ?
C38 C33 C34 119.6(4) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.9(4) . . ?
C36 C35 H35 120.1 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.5(4) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.9(4) . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.1(4) . . ?
C33 C38 H38 120.5 . . ?
C37 C38 H38 120.5 . . ?
C40 C39 P1 122.1(3) . . ?
C44 C39 P1 118.0(3) . . ?
C44 C39 C40 119.9(3) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.3(4) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(4) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 H42 120.3 . . ?
C41 C42 C43 119.5(4) . . ?
C43 C42 H42 120.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C44 C43 H43 119.8 . . ?
C39 C44 C43 120.0(4) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O1 C1 C2 0.6(4) . . . . ?
Re1 O1 C1 C6 -179.0(3) . . . . ?
Re1 N1 C2 C1 -1.4(4) . . . . ?
Re1 N1 C2 C3 179.0(3) . . . . ?
Re1 N1 C15 C16 -90.0(4) . . . . ?
Re1 N1 C15 C20 95.2(4) . . . . ?
P1 C27 C28 C29 175.8(3) . . . . ?
P1 C27 C32 C31 -174.9(3) . . . . ?
P1 C33 C34 C35 179.8(3) . . . . ?
P1 C33 C38 C37 179.2(3) . . . . ?
P1 C39 C40 C41 177.0(3) . . . . ?
P1 C39 C44 C43 -177.1(3) . . . . ?
O1 C1 C2 N1 0.5(4) . . . . ?
O1 C1 C2 C3 -179.9(3) . . . . ?
O1 C1 C6 C5 -179.9(3) . . . . ?
O1 C1 C6 C11 0.5(5) . . . . ?
O2 P1 C27 C28 21.1(4) . . . . ?
O2 P1 C27 C32 -162.3(3) . . . . ?
O2 P1 C33 C34 62.7(3) . . . . ?
O2 P1 C33 C38 -116.5(3) . . . . ?
O2 P1 C39 C40 -141.2(3) . . . . ?
O2 P1 C39 C44 36.2(3) . . . . ?
N1 C2 C3 C4 179.1(3) . . . . ?
N1 C15 C16 C17 -178.3(3) . . . . ?
N1 C15 C16 C21 -0.1(5) . . . . ?
N1 C15 C20 C19 176.9(3) . . . . ?
N1 C15 C20 C24 -2.1(5) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C1 C6 C11 C12 -62.5(4) . . . . ?
C1 C6 C11 C13 59.1(4) . . . . ?
C1 C6 C11 C14 179.2(3) . . . . ?
C2 N1 C15 C16 91.2(4) . . . . ?
C2 N1 C15 C20 -83.6(4) . . . . ?
C2 C1 C6 C5 0.5(5) . . . . ?
C2 C1 C6 C11 -179.1(3) . . . . ?
C2 C3 C4 C5 0.7(5) . . . . ?
C2 C3 C4 C7 -179.5(3) . . . . ?
C3 C4 C5 C6 -0.4(6) . . . . ?
C3 C4 C7 C8 -118.8(4) . . . . ?
C3 C4 C7 C9 121.0(4) . . . . ?
C3 C4 C7 C10 0.5(5) . . . . ?
C4 C5 C6 C1 -0.2(5) . . . . ?
C4 C5 C6 C11 179.4(3) . . . . ?
C5 C4 C7 C8 61.1(4) . . . . ?
C5 C4 C7 C9 -59.2(4) . . . . ?
C5 C4 C7 C10 -179.7(3) . . . . ?
C5 C6 C11 C12 117.9(4) . . . . ?
C5 C6 C11 C13 -120.5(4) . . . . ?
C5 C6 C11 C14 -0.3(5) . . . . ?
C6 C1 C2 N1 -179.9(3) . . . . ?
C6 C1 C2 C3 -0.2(5) . . . . ?
C7 C4 C5 C6 179.7(3) . . . . ?
C15 N1 C2 C1 177.6(3) . . . . ?
C15 N1 C2 C3 -2.0(5) . . . . ?
C15 C16 C17 C18 2.5(5) . . . . ?
C15 C16 C21 C22 -114.5(4) . . . . ?
C15 C16 C21 C23 119.5(4) . . . . ?
C15 C20 C24 C25 114.5(4) . . . . ?
C15 C20 C24 C26 -120.9(4) . . . . ?
C16 C15 C20 C19 2.3(5) . . . . ?
C16 C15 C20 C24 -176.7(4) . . . . ?
C16 C17 C18 C19 0.3(6) . . . . ?
C17 C16 C21 C22 63.8(4) . . . . ?
C17 C16 C21 C23 -62.2(5) . . . . ?
C17 C18 C19 C20 -1.8(6) . . . . ?
C18 C19 C20 C15 0.5(6) . . . . ?
C18 C19 C20 C24 179.6(4) . . . . ?
C19 C20 C24 C25 -64.5(5) . . . . ?
C19 C20 C24 C26 60.0(5) . . . . ?
C20 C15 C16 C17 -3.8(5) . . . . ?
C20 C15 C16 C21 174.5(3) . . . . ?
C21 C16 C17 C18 -175.9(4) . . . . ?
C27 P1 O2 Re1 108.2(8) . . . . ?
C27 P1 C33 C34 -58.8(3) . . . . ?
C27 P1 C33 C38 122.0(3) . . . . ?
C27 P1 C39 C40 -22.0(4) . . . . ?
C27 P1 C39 C44 155.3(3) . . . . ?
C27 C28 C29 C30 -0.3(7) . . . . ?
C28 C27 C32 C31 1.6(6) . . . . ?
C28 C29 C30 C31 0.4(7) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C30 C31 C32 C27 -1.5(7) . . . . ?
C32 C27 C28 C29 -0.8(6) . . . . ?
C33 P1 O2 Re1 -12.2(8) . . . . ?
C33 P1 C27 C28 144.6(3) . . . . ?
C33 P1 C27 C32 -38.8(4) . . . . ?
C33 P1 C39 C40 94.9(3) . . . . ?
C33 P1 C39 C44 -87.7(3) . . . . ?
C33 C34 C35 C36 2.2(6) . . . . ?
C34 C33 C38 C37 0.0(6) . . . . ?
C34 C35 C36 C37 -2.3(7) . . . . ?
C35 C36 C37 C38 1.3(8) . . . . ?
C36 C37 C38 C33 -0.1(7) . . . . ?
C38 C33 C34 C35 -1.0(6) . . . . ?
C39 P1 O2 Re1 -133.8(7) . . . . ?
C39 P1 C27 C28 -97.3(3) . . . . ?
C39 P1 C27 C32 79.3(3) . . . . ?
C39 P1 C33 C34 -176.0(3) . . . . ?
C39 P1 C33 C38 4.8(4) . . . . ?
C39 C40 C41 C42 -0.7(6) . . . . ?
C40 C39 C44 C43 0.3(6) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C41 C42 C43 C44 -1.9(7) . . . . ?
C42 C43 C44 C39 0.8(7) . . . . ?
C44 C39 C40 C41 -0.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ads25c2
_database_code_depnum_ccdc_archive 'CCDC 2340970'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 Cl3 N O2 P Re, 4(C6 H6)'
_chemical_formula_sum            'C68 H76 Cl3 N O2 P Re'
_chemical_formula_weight         1262.81
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.5787(3)
_cell_length_b                   11.9253(3)
_cell_length_c                   23.4028(6)
_cell_angle_alpha                79.9600(10)
_cell_angle_beta                 83.9670(10)
_cell_angle_gamma                79.2710(10)
_cell_volume                     3117.51(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.65
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.783
_exptl_absorpt_coefficient_mu    2.146
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0850 before and 0.0458 after correction.
The Ratio of minimum to maximum transmission is 0.9061.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            48882
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.706
_diffrn_reflns_theta_min         2.300
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14394
_reflns_number_total             15973
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         15973
_refine_ls_number_restraints     198
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0253
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²+0.2439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0479
_refine_ls_wR_factor_ref         0.0495
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C6A-C1A = C2A-C1A = C3A-C2A = C4A-C3A = C5A-C4A = C6A-C5A = C3B-C2B = C2B-C1B
 = C6B-C1B = C6B-C5B = C5B-C4B = C4B-C3B = C2E-C1E = C2E-C3E = C3E-C4E = C4E-
 C5E = C5E-C6E = C1E-C6E = C2F-C1F = C2F-C3F = C4F-C3F = C5F-C4F = C6F-C5F =
 C6F-C1F
 1.39 with sigma of 0.02
 C9A-C7 = C8-C7 = C8A-C7 = C7-C10 = C7-C10A = C9-C7
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C7, C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1E, C2E, C3E, C4E, C5E, C6E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, C2B, C3B, C4B, C5B, C6B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1A, C2A, C3A, C4A, C5A, C6A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1F, C2F, C3F, C4F, C5F, C6F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C1E)=Sof(H1E)=Sof(C2E)=Sof(H2E)=Sof(C3E)=Sof(H3E)=Sof(C4E)=Sof(H4E)=
 Sof(C5E)=Sof(H5E)=Sof(C6E)=Sof(H6E)=1-FVAR(1)
 Sof(C1B)=Sof(H1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(H4B)=
 Sof(C5B)=Sof(H5B)=Sof(C6B)=Sof(H6B)=FVAR(1)
 Sof(C1F)=Sof(H1F)=Sof(C2F)=Sof(H2F)=Sof(C3F)=Sof(H3F)=Sof(C4F)=Sof(H4F)=
 Sof(C5F)=Sof(H5F)=Sof(C6F)=Sof(H6F)=1-FVAR(2)
 Sof(C1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(H4A)=
 Sof(C5A)=Sof(H5A)=Sof(C6A)=Sof(H6A)=FVAR(2)
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=
 Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(3)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
6.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C8A(H8AA,H8AB,H8AC), C9(H9A,H9B,H9C), C9A(H9AA,H9AB,H9AC),
 C10(H10A,H10B,H10C), C10A(H10D,H10E,H10F)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44), C1A(H1A), C2A(H2A), C3A(H3A),
 C4A(H4A), C5A(H5A), C6A(H6A), C1B(H1B), C2B(H2B), C3B(H3B), C4B(H4B), C5B(H5B),
  C6B(H6B), C1C(H1C), C2C(H2C), C3C(H3C), C4C(H4C), C5C(H5C), C6C(H6C),
 C1D(H1D), C2D(H2D), C3D(H3D), C4D(H4D), C5D(H5D), C6D(H6D), C1E(H1E), C2E(H2E),
  C3E(H3E), C4E(H4E), C5E(H5E), C6E(H6E), C1F(H1F), C2F(H2F), C3F(H3F),
 C4F(H4F), C5F(H5F), C6F(H6F)
6.d Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.29571(2) 0.63372(2) 0.32654(2) 0.01588(2) Uani 1 1 d . . . . .
Cl1 Cl 0.47923(5) 0.51324(4) 0.33708(2) 0.02962(12) Uani 1 1 d . . . . .
Cl2 Cl 0.20101(5) 0.49298(5) 0.38266(2) 0.03330(13) Uani 1 1 d . . . . .
Cl3 Cl 0.12494(5) 0.77122(5) 0.33450(2) 0.03255(12) Uani 1 1 d . . . . .
P1 P 0.32302(4) 0.75281(4) 0.44984(2) 0.01821(10) Uani 1 1 d . . . . .
O1 O 0.37364(12) 0.74835(11) 0.27165(5) 0.0217(3) Uani 1 1 d . . . . .
O2 O 0.34260(12) 0.69325(11) 0.39696(5) 0.0225(3) Uani 1 1 d . . . . .
N1 N 0.26703(13) 0.59723(12) 0.25112(6) 0.0163(3) Uani 1 1 d . . . . .
C1 C 0.37473(17) 0.74389(15) 0.21533(8) 0.0179(4) Uani 1 1 d . . . . .
C2 C 0.31416(16) 0.66052(15) 0.20204(8) 0.0173(4) Uani 1 1 d . . . . .
C3 C 0.30599(17) 0.64685(16) 0.14429(8) 0.0205(4) Uani 1 1 d . . . . .
H3 H 0.2638 0.5912 0.1360 0.025 Uiso 1 1 calc R U . . .
C4 C 0.36006(19) 0.71528(17) 0.09991(8) 0.0243(4) Uani 1 1 d . . . . .
C5 C 0.42188(19) 0.79697(17) 0.11461(9) 0.0261(5) Uani 1 1 d . . . . .
H5 H 0.4596 0.8430 0.0836 0.031 Uiso 1 1 calc R U . . .
C6 C 0.43149(18) 0.81484(16) 0.17050(8) 0.0215(4) Uani 1 1 d . . . . .
C7 C 0.3568(2) 0.7038(2) 0.03592(9) 0.0361(6) Uani 1 1 d D U . . .
C8 C 0.2863(3) 0.6131(3) 0.02834(12) 0.0518(10) Uani 0.891(5) 1 d D U P A 1
H8A H 0.3184 0.5388 0.0510 0.078 Uiso 0.891(5) 1 calc R U P A 1
H8B H 0.2037 0.6364 0.0420 0.078 Uiso 0.891(5) 1 calc R U P A 1
H8C H 0.2910 0.6054 -0.0129 0.078 Uiso 0.891(5) 1 calc R U P A 1
C8A C 0.431(3) 0.600(2) 0.0174(14) 0.075(10) Uiso 0.109(5) 1 d D . P A 2
H8AA H 0.4230 0.6006 -0.0239 0.113 Uiso 0.109(5) 1 calc R U P A 2
H8AB H 0.5135 0.6003 0.0234 0.113 Uiso 0.109(5) 1 calc R U P A 2
H8AC H 0.4058 0.5310 0.0405 0.113 Uiso 0.109(5) 1 calc R U P A 2
C9 C 0.3091(6) 0.8190(3) 0.00144(17) 0.0872(19) Uani 0.891(5) 1 d D U P A 1
H9A H 0.3557 0.8766 0.0068 0.131 Uiso 0.891(5) 1 calc R U P A 1
H9B H 0.3140 0.8122 -0.0399 0.131 Uiso 0.891(5) 1 calc R U P A 1
H9C H 0.2267 0.8432 0.0150 0.131 Uiso 0.891(5) 1 calc R U P A 1
C9A C 0.2203(14) 0.708(2) 0.0255(10) 0.039(6) Uiso 0.109(5) 1 d D . P A 2
H9AA H 0.1724 0.7771 0.0381 0.058 Uiso 0.109(5) 1 calc R U P A 2
H9AB H 0.2125 0.7092 -0.0159 0.058 Uiso 0.109(5) 1 calc R U P A 2
H9AC H 0.1932 0.6388 0.0481 0.058 Uiso 0.109(5) 1 calc R U P A 2
C10 C 0.4853(3) 0.6616(4) 0.01213(14) 0.0663(12) Uani 0.891(5) 1 d D U P A 1
H10A H 0.5161 0.5867 0.0346 0.099 Uiso 0.891(5) 1 calc R U P A 1
H10B H 0.4859 0.6536 -0.0289 0.099 Uiso 0.891(5) 1 calc R U P A 1
H10C H 0.5348 0.7180 0.0156 0.099 Uiso 0.891(5) 1 calc R U P A 1
C10A C 0.367(3) 0.821(2) -0.0040(15) 0.041(8) Uiso 0.109(5) 1 d D . P A 2
H10D H 0.3146 0.8834 0.0123 0.062 Uiso 0.109(5) 1 calc R U P A 2
H10E H 0.4489 0.8340 -0.0064 0.062 Uiso 0.109(5) 1 calc R U P A 2
H10F H 0.3455 0.8179 -0.0430 0.062 Uiso 0.109(5) 1 calc R U P A 2
C11 C 0.4974(2) 0.90543(17) 0.18451(9) 0.0277(5) Uani 1 1 d . . . . .
C12 C 0.4100(2) 0.99438(18) 0.21464(10) 0.0396(6) Uani 1 1 d . . . . .
H12A H 0.3521 1.0368 0.1875 0.059 Uiso 1 1 calc R U . . .
H12B H 0.4528 1.0487 0.2268 0.059 Uiso 1 1 calc R U . . .
H12C H 0.3693 0.9544 0.2488 0.059 Uiso 1 1 calc R U . . .
C13 C 0.5961(2) 0.8475(2) 0.22427(11) 0.0442(6) Uani 1 1 d . . . . .
H13A H 0.5626 0.8038 0.2595 0.066 Uiso 1 1 calc R U . . .
H13B H 0.6343 0.9069 0.2350 0.066 Uiso 1 1 calc R U . . .
H13C H 0.6544 0.7949 0.2037 0.066 Uiso 1 1 calc R U . . .
C14 C 0.5534(2) 0.9712(2) 0.12933(10) 0.0434(6) Uani 1 1 d . . . . .
H14A H 0.6116 0.9168 0.1097 0.065 Uiso 1 1 calc R U . . .
H14B H 0.5924 1.0300 0.1400 0.065 Uiso 1 1 calc R U . . .
H14C H 0.4920 1.0086 0.1031 0.065 Uiso 1 1 calc R U . . .
C15 C 0.20162(17) 0.50867(15) 0.24177(8) 0.0176(4) Uani 1 1 d . . . . .
C16 C 0.26441(18) 0.39751(15) 0.23702(8) 0.0195(4) Uani 1 1 d . . . . .
C17 C 0.19992(19) 0.31337(17) 0.23126(9) 0.0256(4) Uani 1 1 d . . . . .
H17 H 0.2403 0.2374 0.2281 0.031 Uiso 1 1 calc R U . . .
C18 C 0.0790(2) 0.33703(18) 0.22998(9) 0.0304(5) Uani 1 1 d . . . . .
H18 H 0.0365 0.2771 0.2280 0.037 Uiso 1 1 calc R U . . .
C19 C 0.01970(19) 0.44911(18) 0.23165(9) 0.0283(5) Uani 1 1 d . . . . .
H19 H -0.0633 0.4658 0.2293 0.034 Uiso 1 1 calc R U . . .
C20 C 0.07995(18) 0.53760(16) 0.23677(8) 0.0214(4) Uani 1 1 d . . . . .
C21 C 0.39804(18) 0.36832(16) 0.23470(9) 0.0232(4) Uani 1 1 d . . . . .
H21 H 0.4285 0.4388 0.2398 0.028 Uiso 1 1 calc R U . . .
C22 C 0.4399(2) 0.27123(17) 0.28391(10) 0.0337(5) Uani 1 1 d . . . . .
H22A H 0.4118 0.2958 0.3215 0.050 Uiso 1 1 calc R U . . .
H22B H 0.5262 0.2539 0.2810 0.050 Uiso 1 1 calc R U . . .
H22C H 0.4085 0.2019 0.2807 0.050 Uiso 1 1 calc R U . . .
C23 C 0.4481(2) 0.33616(19) 0.17511(10) 0.0339(5) Uani 1 1 d . . . . .
H23A H 0.4199 0.2667 0.1693 0.051 Uiso 1 1 calc R U . . .
H23B H 0.5345 0.3210 0.1737 0.051 Uiso 1 1 calc R U . . .
H23C H 0.4220 0.4002 0.1444 0.051 Uiso 1 1 calc R U . . .
C24 C 0.01273(18) 0.66135(16) 0.23145(9) 0.0238(4) Uani 1 1 d . . . . .
H24 H 0.0675 0.7122 0.2387 0.029 Uiso 1 1 calc R U . . .
C25 C -0.0259(2) 0.70141(19) 0.16928(9) 0.0330(5) Uani 1 1 d . . . . .
H25A H 0.0437 0.6965 0.1415 0.050 Uiso 1 1 calc R U . . .
H25B H -0.0674 0.7815 0.1656 0.050 Uiso 1 1 calc R U . . .
H25C H -0.0786 0.6517 0.1610 0.050 Uiso 1 1 calc R U . . .
C26 C -0.0942(2) 0.67425(19) 0.27579(10) 0.0336(5) Uani 1 1 d . . . . .
H26A H -0.1503 0.6269 0.2687 0.050 Uiso 1 1 calc R U . . .
H26B H -0.1324 0.7555 0.2718 0.050 Uiso 1 1 calc R U . . .
H26C H -0.0683 0.6487 0.3152 0.050 Uiso 1 1 calc R U . . .
C27 C 0.46351(17) 0.75034(16) 0.47550(8) 0.0201(4) Uani 1 1 d . . . . .
C28 C 0.5546(2) 0.66077(18) 0.46479(10) 0.0310(5) Uani 1 1 d . . . . .
H28 H 0.5426 0.6048 0.4427 0.037 Uiso 1 1 calc R U . . .
C29 C 0.6628(2) 0.65362(19) 0.48648(11) 0.0408(6) Uani 1 1 d . . . . .
H29 H 0.7252 0.5924 0.4795 0.049 Uiso 1 1 calc R U . . .
C30 C 0.6801(2) 0.73533(19) 0.51831(11) 0.0382(6) Uani 1 1 d . . . . .
H30 H 0.7545 0.7300 0.5331 0.046 Uiso 1 1 calc R U . . .
C31 C 0.5904(2) 0.82475(18) 0.52884(10) 0.0330(5) Uani 1 1 d . . . . .
H31 H 0.6032 0.8807 0.5507 0.040 Uiso 1 1 calc R U . . .
C32 C 0.48173(19) 0.83284(17) 0.50746(9) 0.0277(5) Uani 1 1 d . . . . .
H32 H 0.4198 0.8944 0.5146 0.033 Uiso 1 1 calc R U . . .
C33 C 0.23373(17) 0.68275(15) 0.50744(8) 0.0197(4) Uani 1 1 d . . . . .
C34 C 0.12103(18) 0.67142(18) 0.49649(9) 0.0266(5) Uani 1 1 d . . . . .
H34 H 0.0927 0.7013 0.4592 0.032 Uiso 1 1 calc R U . . .
C35 C 0.04994(19) 0.61676(18) 0.53971(9) 0.0306(5) Uani 1 1 d . . . . .
H35 H -0.0271 0.6092 0.5323 0.037 Uiso 1 1 calc R U . . .
C36 C 0.0921(2) 0.57314(19) 0.59387(10) 0.0344(5) Uani 1 1 d . . . . .
H36 H 0.0431 0.5368 0.6238 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2042(2) 0.58196(19) 0.60473(10) 0.0357(6) Uani 1 1 d . . . . .
H37 H 0.2325 0.5507 0.6419 0.043 Uiso 1 1 calc R U . . .
C38 C 0.2766(2) 0.63635(17) 0.56176(8) 0.0269(5) Uani 1 1 d . . . . .
H38 H 0.3542 0.6419 0.5692 0.032 Uiso 1 1 calc R U . . .
C39 C 0.25193(17) 0.90072(16) 0.43254(8) 0.0204(4) Uani 1 1 d . . . . .
C40 C 0.2742(2) 0.95835(18) 0.37636(9) 0.0296(5) Uani 1 1 d . . . . .
H40 H 0.3253 0.9198 0.3487 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2209(2) 1.07235(19) 0.36120(10) 0.0379(6) Uani 1 1 d . . . . .
H41 H 0.2354 1.1118 0.3229 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1470(2) 1.12904(18) 0.40129(10) 0.0336(5) Uani 1 1 d . . . . .
H42 H 0.1104 1.2070 0.3905 0.040 Uiso 1 1 calc R U . . .
C43 C 0.12619(19) 1.07233(18) 0.45709(10) 0.0316(5) Uani 1 1 d . . . . .
H43 H 0.0761 1.1116 0.4848 0.038 Uiso 1 1 calc R U . . .
C44 C 0.17855(19) 0.95781(17) 0.47273(9) 0.0261(5) Uani 1 1 d . . . . .
H44 H 0.1639 0.9187 0.5111 0.031 Uiso 1 1 calc R U . . .
C1A C 0.8146(11) 0.6912(10) -0.0732(4) 0.055(2) Uani 0.515(15) 1 d D U P B 1
H1A H 0.8074 0.6600 -0.1071 0.066 Uiso 0.515(15) 1 calc R U P B 1
C2A C 0.9062(9) 0.6437(10) -0.0383(5) 0.065(2) Uani 0.515(15) 1 d D U P B 1
H2A H 0.9618 0.5792 -0.0479 0.077 Uiso 0.515(15) 1 calc R U P B 1
C3A C 0.9169(10) 0.6901(13) 0.0104(5) 0.071(3) Uani 0.515(15) 1 d D U P B 1
H3A H 0.9802 0.6573 0.0342 0.085 Uiso 0.515(15) 1 calc R U P B 1
C4A C 0.8377(14) 0.7825(12) 0.0248(4) 0.063(3) Uani 0.515(15) 1 d D U P B 1
H4A H 0.8466 0.8149 0.0580 0.075 Uiso 0.515(15) 1 calc R U P B 1
C5A C 0.7450(16) 0.8284(14) -0.0088(6) 0.064(3) Uani 0.515(15) 1 d D U P B 1
H5A H 0.6882 0.8909 0.0020 0.077 Uiso 0.515(15) 1 calc R U P B 1
C6A C 0.7337(12) 0.7844(13) -0.0585(6) 0.060(3) Uani 0.515(15) 1 d D U P B 1
H6A H 0.6707 0.8179 -0.0823 0.072 Uiso 0.515(15) 1 calc R U P B 1
C1B C -0.0297(8) -0.0107(7) 0.2188(3) 0.0456(17) Uani 0.639(10) 1 d D U P C 1
H1B H -0.0403 -0.0218 0.2601 0.055 Uiso 0.639(10) 1 calc R U P C 1
C2B C -0.1249(6) 0.0278(6) 0.1859(5) 0.0496(19) Uani 0.639(10) 1 d D U P C 1
H2B H -0.2015 0.0444 0.2046 0.059 Uiso 0.639(10) 1 calc R U P C 1
C3B C -0.1109(8) 0.0425(6) 0.1262(5) 0.061(2) Uani 0.639(10) 1 d D U P C 1
H3B H -0.1774 0.0680 0.1038 0.073 Uiso 0.639(10) 1 calc R U P C 1
C4B C 0.0004(10) 0.0198(7) 0.0992(3) 0.061(2) Uani 0.639(10) 1 d D U P C 1
H4B H 0.0110 0.0303 0.0579 0.073 Uiso 0.639(10) 1 calc R U P C 1
C5B C 0.0974(7) -0.0183(6) 0.1320(4) 0.0507(18) Uani 0.639(10) 1 d D U P C 1
H5B H 0.1742 -0.0341 0.1132 0.061 Uiso 0.639(10) 1 calc R U P C 1
C6B C 0.0822(6) -0.0331(5) 0.1911(3) 0.0425(15) Uani 0.639(10) 1 d D U P C 1
H6B H 0.1486 -0.0589 0.2135 0.051 Uiso 0.639(10) 1 calc R U P C 1
C1C C -0.1889(2) 0.3649(3) 0.14196(13) 0.0526(7) Uani 1 1 d . . . . .
H1C H -0.1389 0.3093 0.1219 0.063 Uiso 1 1 calc R U . . .
C2C C -0.2258(2) 0.3354(2) 0.19940(12) 0.0439(6) Uani 1 1 d . . . . .
H2C H -0.2015 0.2593 0.2192 0.053 Uiso 1 1 calc R U . . .
C3C C -0.2982(2) 0.4163(2) 0.22848(12) 0.0409(6) Uani 1 1 d . . . . .
H3C H -0.3228 0.3962 0.2684 0.049 Uiso 1 1 calc R U . . .
C4C C -0.3350(2) 0.5264(2) 0.19970(13) 0.0470(7) Uani 1 1 d . . . . .
H4C H -0.3857 0.5817 0.2196 0.056 Uiso 1 1 calc R U . . .
C5C C -0.2983(3) 0.5559(3) 0.14250(13) 0.0540(7) Uani 1 1 d . . . . .
H5C H -0.3236 0.6318 0.1227 0.065 Uiso 1 1 calc R U . . .
C6C C -0.2246(3) 0.4757(3) 0.11330(13) 0.0585(8) Uani 1 1 d . . . . .
H6C H -0.1985 0.4966 0.0737 0.070 Uiso 1 1 calc R U . . .
C1D C -0.1707(3) 0.8984(2) 0.38201(11) 0.0494(7) Uani 1 1 d . . . . .
H1D H -0.1326 0.8204 0.3906 0.059 Uiso 1 1 calc R U . . .
C2D C -0.1071(3) 0.9860(2) 0.37714(11) 0.0492(7) Uani 1 1 d . . . . .
H2D H -0.0250 0.9686 0.3824 0.059 Uiso 1 1 calc R U . . .
C3D C -0.1618(3) 1.0996(2) 0.36454(11) 0.0482(7) Uani 1 1 d . . . . .
H3D H -0.1177 1.1605 0.3610 0.058 Uiso 1 1 calc R U . . .
C4D C -0.2809(3) 1.1241(2) 0.35716(11) 0.0519(7) Uani 1 1 d . . . . .
H4D H -0.3189 1.2023 0.3487 0.062 Uiso 1 1 calc R U . . .
C5D C -0.3446(3) 1.0368(3) 0.36195(12) 0.0530(7) Uani 1 1 d . . . . .
H5D H -0.4266 1.0545 0.3566 0.064 Uiso 1 1 calc R U . . .
C6D C -0.2901(3) 0.9229(2) 0.37454(12) 0.0527(7) Uani 1 1 d . . . . .
H6D H -0.3343 0.8621 0.3780 0.063 Uiso 1 1 calc R U . . .
C1E C -0.1368(11) 0.0506(12) 0.1523(7) 0.045(3) Uani 0.361(10) 1 d D U P C 2
H1E H -0.2184 0.0787 0.1483 0.054 Uiso 0.361(10) 1 calc R U P C 2
C2E C -0.0609(15) 0.0415(10) 0.1029(5) 0.049(3) Uani 0.361(10) 1 d D U P C 2
H2E H -0.0899 0.0638 0.0653 0.059 Uiso 0.361(10) 1 calc R U P C 2
C3E C 0.0581(13) -0.0005(10) 0.1087(7) 0.055(3) Uani 0.361(10) 1 d D U P C 2
H3E H 0.1108 -0.0090 0.0751 0.066 Uiso 0.361(10) 1 calc R U P C 2
C4E C 0.0993(11) -0.0296(11) 0.1632(9) 0.058(4) Uani 0.361(10) 1 d D U P C 2
H4E H 0.1807 -0.0576 0.1676 0.069 Uiso 0.361(10) 1 calc R U P C 2
C5E C 0.0214(16) -0.0180(12) 0.2116(7) 0.051(3) Uani 0.361(10) 1 d D U P C 2
H5E H 0.0506 -0.0368 0.2492 0.062 Uiso 0.361(10) 1 calc R U P C 2
C6E C -0.0967(15) 0.0199(13) 0.2068(5) 0.045(3) Uani 0.361(10) 1 d D U P C 2
H6E H -0.1497 0.0248 0.2405 0.054 Uiso 0.361(10) 1 calc R U P C 2
C1F C 0.7363(13) 0.8343(14) -0.0249(7) 0.059(3) Uani 0.485(15) 1 d D U P B 2
H1F H 0.6655 0.8894 -0.0263 0.071 Uiso 0.485(15) 1 calc R U P B 2
C2F C 0.7639(14) 0.7588(13) -0.0653(7) 0.063(3) Uani 0.485(15) 1 d D U P B 2
H2F H 0.7104 0.7629 -0.0940 0.075 Uiso 0.485(15) 1 calc R U P B 2
C3F C 0.8645(14) 0.6797(11) -0.0653(5) 0.065(3) Uani 0.485(15) 1 d D U P B 2
H3F H 0.8812 0.6288 -0.0933 0.078 Uiso 0.485(15) 1 calc R U P B 2
C4F C 0.9417(11) 0.6749(10) -0.0238(5) 0.065(3) Uani 0.485(15) 1 d D U P B 2
H4F H 1.0132 0.6207 -0.0232 0.078 Uiso 0.485(15) 1 calc R U P B 2
C5F C 0.9161(9) 0.7482(13) 0.0168(4) 0.062(3) Uani 0.485(15) 1 d D U P B 2
H5F H 0.9701 0.7443 0.0453 0.074 Uiso 0.485(15) 1 calc R U P B 2
C6F C 0.8123(10) 0.8277(11) 0.0167(6) 0.054(2) Uani 0.485(15) 1 d D U P B 2
H6F H 0.7944 0.8772 0.0453 0.065 Uiso 0.485(15) 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3431(5) . ?
Re1 Cl2 2.3147(5) . ?
Re1 Cl3 2.3356(5) . ?
Re1 O1 1.9841(13) . ?
Re1 O2 2.0626(13) . ?
Re1 N1 1.9647(15) . ?
P1 O2 1.5084(13) . ?
P1 C27 1.786(2) . ?
P1 C33 1.7944(19) . ?
P1 C39 1.7981(19) . ?
O1 C1 1.327(2) . ?
N1 C2 1.381(2) . ?
N1 C15 1.466(2) . ?
C1 C2 1.411(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.404(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(3) . ?
C4 C5 1.417(3) . ?
C4 C7 1.532(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(3) . ?
C6 C11 1.530(3) . ?
C7 C8 1.515(4) . ?
C7 C8A 1.470(17) . ?
C7 C9 1.506(4) . ?
C7 C9A 1.615(15) . ?
C7 C10 1.556(4) . ?
C7 C10A 1.553(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11 C12 1.535(3) . ?
C11 C13 1.534(3) . ?
C11 C14 1.537(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.405(2) . ?
C15 C20 1.399(3) . ?
C16 C17 1.389(3) . ?
C16 C21 1.519(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.396(3) . ?
C20 C24 1.526(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.532(3) . ?
C21 C23 1.537(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.536(3) . ?
C24 C26 1.532(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.391(3) . ?
C27 C32 1.392(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.379(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 C38 1.398(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.375(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.395(3) . ?
C39 C44 1.382(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(3) . ?
C44 H44 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C2A 1.381(10) . ?
C1A C6A 1.381(10) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.376(10) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.363(10) . ?
C4A H4A 0.9500 . ?
C4A C5A 1.370(12) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.384(12) . ?
C6A H6A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.374(8) . ?
C1B C6B 1.387(7) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.373(8) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.376(8) . ?
C4B H4B 0.9500 . ?
C4B C5B 1.388(8) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.360(7) . ?
C6B H6B 0.9500 . ?
C1C H1C 0.9500 . ?
C1C C2C 1.373(4) . ?
C1C C6C 1.383(4) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.381(3) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.379(3) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.367(4) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.383(4) . ?
C6C H6C 0.9500 . ?
C1D H1D 0.9500 . ?
C1D C2D 1.370(4) . ?
C1D C6D 1.382(4) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.380(3) . ?
C3D H3D 0.9500 . ?
C3D C4D 1.377(4) . ?
C4D H4D 0.9500 . ?
C4D C5D 1.367(4) . ?
C5D H5D 0.9500 . ?
C5D C6D 1.382(4) . ?
C6D H6D 0.9500 . ?
C1E H1E 0.9500 . ?
C1E C2E 1.384(11) . ?
C1E C6E 1.370(11) . ?
C2E H2E 0.9500 . ?
C2E C3E 1.388(12) . ?
C3E H3E 0.9500 . ?
C3E C4E 1.374(12) . ?
C4E H4E 0.9500 . ?
C4E C5E 1.382(13) . ?
C5E H5E 0.9500 . ?
C5E C6E 1.368(12) . ?
C6E H6E 0.9500 . ?
C1F H1F 0.9500 . ?
C1F C2F 1.390(13) . ?
C1F C6F 1.363(11) . ?
C2F H2F 0.9500 . ?
C2F C3F 1.356(11) . ?
C3F H3F 0.9500 . ?
C3F C4F 1.375(10) . ?
C4F H4F 0.9500 . ?
C4F C5F 1.374(10) . ?
C5F H5F 0.9500 . ?
C5F C6F 1.385(10) . ?
C6F H6F 0.9500 . ?

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
Cl2 Re1 Cl1 91.07(2) . . ?
Cl2 Re1 Cl3 90.32(2) . . ?
Cl3 Re1 Cl1 166.427(18) . . ?
O1 Re1 Cl1 89.35(4) . . ?
O1 Re1 Cl2 174.37(4) . . ?
O1 Re1 Cl3 90.59(4) . . ?
O1 Re1 O2 91.15(5) . . ?
O2 Re1 Cl1 81.96(4) . . ?
O2 Re1 Cl2 94.47(4) . . ?
O2 Re1 Cl3 84.47(4) . . ?
N1 Re1 Cl1 97.22(4) . . ?
N1 Re1 Cl2 95.76(5) . . ?
N1 Re1 Cl3 96.07(4) . . ?
N1 Re1 O1 78.61(6) . . ?
N1 Re1 O2 169.75(6) . . ?
O2 P1 C27 108.07(9) . . ?
O2 P1 C33 112.32(9) . . ?
O2 P1 C39 111.36(8) . . ?
C27 P1 C33 108.64(9) . . ?
C27 P1 C39 108.71(9) . . ?
C33 P1 C39 107.66(9) . . ?
C1 O1 Re1 117.05(12) . . ?
P1 O2 Re1 156.42(9) . . ?
C2 N1 Re1 116.74(12) . . ?
C2 N1 C15 116.76(15) . . ?
C15 N1 Re1 126.50(11) . . ?
O1 C1 C2 114.85(16) . . ?
O1 C1 C6 124.55(18) . . ?
C2 C1 C6 120.60(17) . . ?
N1 C2 C1 112.66(16) . . ?
N1 C2 C3 125.89(18) . . ?
C3 C2 C1 121.44(17) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 C2 118.99(19) . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C5 118.31(18) . . ?
C3 C4 C7 121.93(19) . . ?
C5 C4 C7 119.75(18) . . ?
C4 C5 H5 117.5 . . ?
C6 C5 C4 125.05(18) . . ?
C6 C5 H5 117.5 . . ?
C1 C6 C11 120.96(18) . . ?
C5 C6 C1 115.59(18) . . ?
C5 C6 C11 123.46(18) . . ?
C4 C7 C9A 106.5(8) . . ?
C4 C7 C10 107.7(2) . . ?
C4 C7 C10A 110.5(15) . . ?
C8 C7 C4 112.53(19) . . ?
C8 C7 C10 106.1(2) . . ?
C8A C7 C4 115.5(13) . . ?
C8A C7 C9A 110.7(17) . . ?
C8A C7 C10A 116.2(18) . . ?
C9 C7 C4 110.2(2) . . ?
C9 C7 C8 110.5(3) . . ?
C9 C7 C10 109.6(3) . . ?
C10A C7 C9A 95.2(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8A H8AA 109.5 . . ?
C7 C8A H8AB 109.5 . . ?
C7 C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C9A H9AA 109.5 . . ?
C7 C9A H9AB 109.5 . . ?
C7 C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C6 C11 C12 109.06(18) . . ?
C6 C11 C13 110.27(17) . . ?
C6 C11 C14 111.99(18) . . ?
C12 C11 C14 107.55(17) . . ?
C13 C11 C12 110.0(2) . . ?
C13 C11 C14 108.0(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.43(17) . . ?
C20 C15 N1 119.39(16) . . ?
C20 C15 C16 122.17(18) . . ?
C15 C16 C21 122.95(17) . . ?
C17 C16 C15 117.45(18) . . ?
C17 C16 C21 119.51(17) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 C16 121.82(19) . . ?
C18 C17 H17 119.1 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C24 123.36(18) . . ?
C19 C20 C15 117.60(18) . . ?
C19 C20 C24 118.82(18) . . ?
C16 C21 H21 108.0 . . ?
C16 C21 C22 111.46(17) . . ?
C16 C21 C23 110.49(17) . . ?
C22 C21 H21 108.0 . . ?
C22 C21 C23 110.83(17) . . ?
C23 C21 H21 108.0 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 108.1 . . ?
C20 C24 C25 109.50(17) . . ?
C20 C24 C26 112.48(17) . . ?
C25 C24 H24 108.1 . . ?
C26 C24 H24 108.1 . . ?
C26 C24 C25 110.33(18) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 118.38(16) . . ?
C28 C27 C32 120.04(19) . . ?
C32 C27 P1 121.54(15) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.6(2) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C32 119.9(2) . . ?
C32 C31 H31 120.0 . . ?
C27 C32 H32 120.1 . . ?
C31 C32 C27 119.72(19) . . ?
C31 C32 H32 120.1 . . ?
C34 C33 P1 118.58(14) . . ?
C34 C33 C38 119.92(18) . . ?
C38 C33 P1 121.46(16) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.23(19) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 H35 120.3 . . ?
C34 C35 C36 119.5(2) . . ?
C36 C35 H35 120.3 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.8 . . ?
C36 C37 C38 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
C33 C38 H38 120.4 . . ?
C37 C38 C33 119.2(2) . . ?
C37 C38 H38 120.4 . . ?
C40 C39 P1 117.59(15) . . ?
C44 C39 P1 122.41(15) . . ?
C44 C39 C40 119.99(18) . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.4(2) . . ?
C41 C40 H40 120.3 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.5(2) . . ?
C42 C41 H41 119.7 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(2) . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(2) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 C43 120.03(19) . . ?
C39 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C2A C1A H1A 120.2 . . ?
C6A C1A H1A 120.2 . . ?
C6A C1A C2A 119.6(10) . . ?
C1A C2A H2A 120.0 . . ?
C3A C2A C1A 119.9(9) . . ?
C3A C2A H2A 120.0 . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A C2A 120.6(9) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A H4A 120.1 . . ?
C3A C4A C5A 119.8(10) . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A H5A 119.8 . . ?
C4A C5A C6A 120.5(13) . . ?
C6A C5A H5A 119.8 . . ?
C1A C6A C5A 119.5(13) . . ?
C1A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C2B C1B H1B 120.4 . . ?
C2B C1B C6B 119.2(6) . . ?
C6B C1B H1B 120.4 . . ?
C1B C2B H2B 119.5 . . ?
C3B C2B C1B 121.0(6) . . ?
C3B C2B H2B 119.5 . . ?
C2B C3B H3B 120.4 . . ?
C2B C3B C4B 119.3(6) . . ?
C4B C3B H3B 120.4 . . ?
C3B C4B H4B 119.8 . . ?
C3B C4B C5B 120.3(6) . . ?
C5B C4B H4B 119.8 . . ?
C4B C5B H5B 120.1 . . ?
C6B C5B C4B 119.8(6) . . ?
C6B C5B H5B 120.1 . . ?
C1B C6B H6B 119.8 . . ?
C5B C6B C1B 120.4(6) . . ?
C5B C6B H6B 119.8 . . ?
C2C C1C H1C 120.1 . . ?
C2C C1C C6C 119.9(3) . . ?
C6C C1C H1C 120.1 . . ?
C1C C2C H2C 120.0 . . ?
C1C C2C C3C 120.0(3) . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C H3C 119.9 . . ?
C4C C3C C2C 120.1(3) . . ?
C4C C3C H3C 119.9 . . ?
C3C C4C H4C 120.0 . . ?
C5C C4C C3C 120.0(3) . . ?
C5C C4C H4C 120.0 . . ?
C4C C5C H5C 119.9 . . ?
C4C C5C C6C 120.2(3) . . ?
C6C C5C H5C 119.9 . . ?
C1C C6C H6C 120.1 . . ?
C5C C6C C1C 119.8(3) . . ?
C5C C6C H6C 120.1 . . ?
C2D C1D H1D 119.8 . . ?
C2D C1D C6D 120.4(3) . . ?
C6D C1D H1D 119.8 . . ?
C1D C2D H2D 120.0 . . ?
C1D C2D C3D 120.1(3) . . ?
C3D C2D H2D 120.0 . . ?
C2D C3D H3D 120.2 . . ?
C4D C3D C2D 119.6(3) . . ?
C4D C3D H3D 120.2 . . ?
C3D C4D H4D 119.8 . . ?
C5D C4D C3D 120.4(3) . . ?
C5D C4D H4D 119.8 . . ?
C4D C5D H5D 119.9 . . ?
C4D C5D C6D 120.2(3) . . ?
C6D C5D H5D 119.9 . . ?
C1D C6D C5D 119.3(3) . . ?
C1D C6D H6D 120.4 . . ?
C5D C6D H6D 120.4 . . ?
C2E C1E H1E 119.4 . . ?
C6E C1E H1E 119.4 . . ?
C6E C1E C2E 121.3(13) . . ?
C1E C2E H2E 120.3 . . ?
C1E C2E C3E 119.4(12) . . ?
C3E C2E H2E 120.3 . . ?
C2E C3E H3E 120.2 . . ?
C4E C3E C2E 119.6(11) . . ?
C4E C3E H3E 120.2 . . ?
C3E C4E H4E 120.2 . . ?
C3E C4E C5E 119.6(11) . . ?
C5E C4E H4E 120.2 . . ?
C4E C5E H5E 119.2 . . ?
C6E C5E C4E 121.5(11) . . ?
C6E C5E H5E 119.2 . . ?
C1E C6E H6E 120.7 . . ?
C5E C6E C1E 118.5(12) . . ?
C5E C6E H6E 120.7 . . ?
C2F C1F H1F 120.5 . . ?
C6F C1F H1F 120.5 . . ?
C6F C1F C2F 118.9(14) . . ?
C1F C2F H2F 118.8 . . ?
C3F C2F C1F 122.4(13) . . ?
C3F C2F H2F 118.8 . . ?
C2F C3F H3F 120.8 . . ?
C2F C3F C4F 118.3(10) . . ?
C4F C3F H3F 120.8 . . ?
C3F C4F H4F 119.8 . . ?
C5F C4F C3F 120.3(9) . . ?
C5F C4F H4F 119.8 . . ?
C4F C5F H5F 119.7 . . ?
C4F C5F C6F 120.7(9) . . ?
C6F C5F H5F 119.7 . . ?
C1F C6F C5F 119.3(11) . . ?
C1F C6F H6F 120.3 . . ?
C5F C6F H6F 120.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O1 C1 C2 3.1(2) . . . . ?
Re1 O1 C1 C6 -176.60(14) . . . . ?
Re1 N1 C2 C1 -1.0(2) . . . . ?
Re1 N1 C2 C3 178.72(14) . . . . ?
Re1 N1 C15 C16 -91.71(19) . . . . ?
Re1 N1 C15 C20 89.49(19) . . . . ?
P1 C27 C28 C29 -177.00(18) . . . . ?
P1 C27 C32 C31 177.00(16) . . . . ?
P1 C33 C34 C35 179.33(16) . . . . ?
P1 C33 C38 C37 -179.37(16) . . . . ?
P1 C39 C40 C41 179.87(18) . . . . ?
P1 C39 C44 C43 179.76(17) . . . . ?
O1 C1 C2 N1 -1.3(2) . . . . ?
O1 C1 C2 C3 178.95(16) . . . . ?
O1 C1 C6 C5 -179.76(17) . . . . ?
O1 C1 C6 C11 -0.3(3) . . . . ?
O2 P1 C27 C28 -27.89(18) . . . . ?
O2 P1 C27 C32 154.56(16) . . . . ?
O2 P1 C33 C34 -58.52(17) . . . . ?
O2 P1 C33 C38 119.18(16) . . . . ?
O2 P1 C39 C40 -30.5(2) . . . . ?
O2 P1 C39 C44 150.22(17) . . . . ?
N1 C2 C3 C4 -178.62(18) . . . . ?
N1 C15 C16 C17 176.68(16) . . . . ?
N1 C15 C16 C21 -6.7(3) . . . . ?
N1 C15 C20 C19 -175.97(17) . . . . ?
N1 C15 C20 C24 9.4(3) . . . . ?
C1 C2 C3 C4 1.1(3) . . . . ?
C1 C6 C11 C12 -61.8(2) . . . . ?
C1 C6 C11 C13 59.0(3) . . . . ?
C1 C6 C11 C14 179.26(19) . . . . ?
C2 N1 C15 C16 87.6(2) . . . . ?
C2 N1 C15 C20 -91.2(2) . . . . ?
C2 C1 C6 C5 0.6(3) . . . . ?
C2 C1 C6 C11 -179.98(17) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
C2 C3 C4 C7 178.90(18) . . . . ?
C3 C4 C5 C6 -0.8(3) . . . . ?
C3 C4 C7 C8 1.5(3) . . . . ?
C3 C4 C7 C8A -72.9(17) . . . . ?
C3 C4 C7 C9 125.3(3) . . . . ?
C3 C4 C7 C9A 50.4(9) . . . . ?
C3 C4 C7 C10 -115.1(3) . . . . ?
C3 C4 C7 C10A 152.6(12) . . . . ?
C4 C5 C6 C1 0.5(3) . . . . ?
C4 C5 C6 C11 -178.9(2) . . . . ?
C5 C4 C7 C8 -179.6(2) . . . . ?
C5 C4 C7 C8A 106.0(17) . . . . ?
C5 C4 C7 C9 -55.8(4) . . . . ?
C5 C4 C7 C9A -130.7(9) . . . . ?
C5 C4 C7 C10 63.8(3) . . . . ?
C5 C4 C7 C10A -28.5(12) . . . . ?
C5 C6 C11 C12 117.5(2) . . . . ?
C5 C6 C11 C13 -121.6(2) . . . . ?
C5 C6 C11 C14 -1.4(3) . . . . ?
C6 C1 C2 N1 178.34(16) . . . . ?
C6 C1 C2 C3 -1.4(3) . . . . ?
C7 C4 C5 C6 -179.7(2) . . . . ?
C15 N1 C2 C1 179.63(15) . . . . ?
C15 N1 C2 C3 -0.7(3) . . . . ?
C15 C16 C17 C18 0.2(3) . . . . ?
C15 C16 C21 C22 122.1(2) . . . . ?
C15 C16 C21 C23 -114.2(2) . . . . ?
C15 C20 C24 C25 108.6(2) . . . . ?
C15 C20 C24 C26 -128.3(2) . . . . ?
C16 C15 C20 C19 5.3(3) . . . . ?
C16 C15 C20 C24 -169.31(17) . . . . ?
C16 C17 C18 C19 3.2(3) . . . . ?
C17 C16 C21 C22 -61.3(2) . . . . ?
C17 C16 C21 C23 62.4(2) . . . . ?
C17 C18 C19 C20 -2.4(3) . . . . ?
C18 C19 C20 C15 -1.7(3) . . . . ?
C18 C19 C20 C24 173.11(18) . . . . ?
C19 C20 C24 C25 -65.9(2) . . . . ?
C19 C20 C24 C26 57.1(3) . . . . ?
C20 C15 C16 C17 -4.6(3) . . . . ?
C20 C15 C16 C21 172.07(17) . . . . ?
C21 C16 C17 C18 -176.52(18) . . . . ?
C27 P1 O2 Re1 -177.0(2) . . . . ?
C27 P1 C33 C34 -178.01(15) . . . . ?
C27 P1 C33 C38 -0.31(19) . . . . ?
C27 P1 C39 C40 88.47(18) . . . . ?
C27 P1 C39 C44 -90.83(19) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C27 C32 C31 -0.5(3) . . . . ?
C28 C29 C30 C31 -0.1(4) . . . . ?
C29 C30 C31 C32 0.1(4) . . . . ?
C30 C31 C32 C27 0.1(3) . . . . ?
C32 C27 C28 C29 0.6(3) . . . . ?
C33 P1 O2 Re1 63.2(2) . . . . ?
C33 P1 C27 C28 94.23(17) . . . . ?
C33 P1 C27 C32 -83.33(17) . . . . ?
C33 P1 C39 C40 -154.01(17) . . . . ?
C33 P1 C39 C44 26.7(2) . . . . ?
C33 C34 C35 C36 -0.2(3) . . . . ?
C34 C33 C38 C37 -1.7(3) . . . . ?
C34 C35 C36 C37 -1.1(3) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
C36 C37 C38 C33 0.4(3) . . . . ?
C38 C33 C34 C35 1.6(3) . . . . ?
C39 P1 O2 Re1 -57.6(2) . . . . ?
C39 P1 C27 C28 -148.88(16) . . . . ?
C39 P1 C27 C32 33.57(18) . . . . ?
C39 P1 C33 C34 64.43(17) . . . . ?
C39 P1 C33 C38 -117.87(17) . . . . ?
C39 C40 C41 C42 0.4(4) . . . . ?
C40 C39 C44 C43 0.5(3) . . . . ?
C40 C41 C42 C43 0.4(4) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C42 C43 C44 C39 0.3(3) . . . . ?
C44 C39 C40 C41 -0.8(3) . . . . ?
C1A C2A C3A C4A 0.2(14) . . . . ?
C2A C1A C6A C5A -0.4(17) . . . . ?
C2A C3A C4A C5A 1.3(17) . . . . ?
C3A C4A C5A C6A -2(2) . . . . ?
C4A C5A C6A C1A 2(2) . . . . ?
C6A C1A C2A C3A -0.6(14) . . . . ?
C1B C2B C3B C4B -0.9(10) . . . . ?
C2B C1B C6B C5B -0.7(9) . . . . ?
C2B C3B C4B C5B 0.5(10) . . . . ?
C3B C4B C5B C6B -0.1(10) . . . . ?
C4B C5B C6B C1B 0.2(9) . . . . ?
C6B C1B C2B C3B 1.0(10) . . . . ?
C1C C2C C3C C4C 0.9(4) . . . . ?
C2C C1C C6C C5C -0.7(4) . . . . ?
C2C C3C C4C C5C -0.9(4) . . . . ?
C3C C4C C5C C6C 0.1(4) . . . . ?
C4C C5C C6C C1C 0.7(5) . . . . ?
C6C C1C C2C C3C -0.1(4) . . . . ?
C1D C2D C3D C4D 0.3(4) . . . . ?
C2D C1D C6D C5D 0.1(4) . . . . ?
C2D C3D C4D C5D -0.3(4) . . . . ?
C3D C4D C5D C6D 0.3(4) . . . . ?
C4D C5D C6D C1D -0.2(4) . . . . ?
C6D C1D C2D C3D -0.2(4) . . . . ?
C1E C2E C3E C4E -2(2) . . . . ?
C2E C1E C6E C5E 1(2) . . . . ?
C2E C3E C4E C5E 1(2) . . . . ?
C3E C4E C5E C6E 1(2) . . . . ?
C4E C5E C6E C1E -2(2) . . . . ?
C6E C1E C2E C3E 1(2) . . . . ?
C1F C2F C3F C4F -0.4(19) . . . . ?
C2F C1F C6F C5F 1.4(18) . . . . ?
C2F C3F C4F C5F 0.7(16) . . . . ?
C3F C4F C5F C6F 0.1(14) . . . . ?
C4F C5F C6F C1F -1.2(15) . . . . ?
C6F C1F C2F C3F -1(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_syn1
_database_code_depnum_ccdc_archive 'CCDC 2340971'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2024-03-18 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H52 Cl3 N O P Re'
_chemical_formula_sum            'C44 H52 Cl3 N O P Re'
_chemical_formula_weight         934.38
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4320(2)
_cell_length_b                   13.6478(3)
_cell_length_c                   13.7555(3)
_cell_angle_alpha                99.2850(10)
_cell_angle_beta                 93.4870(10)
_cell_angle_gamma                96.5410(10)
_cell_volume                     2097.37(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.43
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.743
_shelx_estimated_absorpt_T_min   0.723
_exptl_absorpt_coefficient_mu    3.160
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1043 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.8925. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            53346
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.568
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11717
_reflns_number_total             12800
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.217
_refine_diff_density_min         -0.673
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         12800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0153P)²+1.1843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0495
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C17(H17), C18(H18), C19(H19), C28(H28), C29(H29), C30(H30),
 C31(H31), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37), C38(H38), C40(H40),
  C41(H41), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.71729(2) 0.25858(2) 0.29396(2) 0.01799(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74491(5) 0.21611(4) 0.12515(4) 0.02695(11) Uani 1 1 d . . . . .
Cl2 Cl 0.91842(5) 0.28947(4) 0.34044(4) 0.02710(11) Uani 1 1 d . . . . .
Cl3 Cl 0.66142(6) 0.25267(4) 0.45304(4) 0.03183(13) Uani 1 1 d . . . . .
P1 P 0.72277(5) 0.07127(4) 0.29061(4) 0.02159(11) Uani 1 1 d . . . . .
O1 O 0.54769(13) 0.25377(10) 0.24884(11) 0.0226(3) Uani 1 1 d . . . . .
N1 N 0.70182(14) 0.40321(12) 0.29084(12) 0.0164(3) Uani 1 1 d . . . . .
C1 C 0.59588(17) 0.42310(14) 0.25330(14) 0.0171(4) Uani 1 1 d . . . . .
C2 C 0.51065(18) 0.33761(14) 0.22934(15) 0.0179(4) Uani 1 1 d . . . . .
C3 C 0.39679(17) 0.34503(14) 0.18776(15) 0.0184(4) Uani 1 1 d . . . . .
C4 C 0.37563(19) 0.43935(15) 0.17307(16) 0.0212(4) Uani 1 1 d . . . . .
H4 H 0.300048 0.446095 0.144049 0.025 Uiso 1 1 calc R . . . .
C5 C 0.45892(19) 0.52756(15) 0.19826(15) 0.0208(4) Uani 1 1 d . . . . .
C6 C 0.56855(18) 0.51820(15) 0.23886(15) 0.0194(4) Uani 1 1 d . . . . .
H6 H 0.625888 0.575408 0.257209 0.023 Uiso 1 1 calc R . . . .
C7 C 0.4281(2) 0.62826(16) 0.17468(18) 0.0266(5) Uani 1 1 d . . . . .
C8 C 0.5130(3) 0.71544(19) 0.2339(3) 0.0613(10) Uani 1 1 d . . . . .
H8A H 0.508269 0.714968 0.304717 0.092 Uiso 1 1 calc GR . . . .
H8B H 0.491089 0.778784 0.218128 0.092 Uiso 1 1 calc GR . . . .
H8C H 0.593892 0.708305 0.216703 0.092 Uiso 1 1 calc GR . . . .
C9 C 0.4412(3) 0.6285(2) 0.0646(2) 0.0461(7) Uani 1 1 d . . . . .
H9A H 0.523615 0.623576 0.050800 0.069 Uiso 1 1 calc GR . . . .
H9B H 0.418073 0.690834 0.047046 0.069 Uiso 1 1 calc GR . . . .
H9C H 0.390257 0.571386 0.025419 0.069 Uiso 1 1 calc GR . . . .
C10 C 0.3023(2) 0.64509(19) 0.1969(2) 0.0426(7) Uani 1 1 d . . . . .
H10A H 0.246667 0.590987 0.157989 0.064 Uiso 1 1 calc GR . . . .
H10B H 0.285717 0.709332 0.179695 0.064 Uiso 1 1 calc GR . . . .
H10C H 0.293515 0.645763 0.267472 0.064 Uiso 1 1 calc GR . . . .
C11 C 0.30476(18) 0.25255(15) 0.15997(16) 0.0206(4) Uani 1 1 d . . . . .
C12 C 0.1879(2) 0.27890(17) 0.1185(2) 0.0329(6) Uani 1 1 d . . . . .
H12A H 0.157557 0.327843 0.167683 0.049 Uiso 1 1 calc GR . . . .
H12B H 0.130689 0.218311 0.102571 0.049 Uiso 1 1 calc GR . . . .
H12C H 0.200306 0.307505 0.058405 0.049 Uiso 1 1 calc GR . . . .
C13 C 0.2803(2) 0.20553(17) 0.25188(18) 0.0294(5) Uani 1 1 d . . . . .
H13A H 0.354604 0.190334 0.281950 0.044 Uiso 1 1 calc GR . . . .
H13B H 0.225674 0.143658 0.232813 0.044 Uiso 1 1 calc GR . . . .
H13C H 0.245049 0.252542 0.299600 0.044 Uiso 1 1 calc GR . . . .
C14 C 0.3513(2) 0.17641(16) 0.08124(17) 0.0286(5) Uani 1 1 d . . . . .
H14A H 0.367752 0.207255 0.023134 0.043 Uiso 1 1 calc GR . . . .
H14B H 0.291726 0.117731 0.062076 0.043 Uiso 1 1 calc GR . . . .
H14C H 0.424063 0.155748 0.108387 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.79235(18) 0.48897(15) 0.32124(16) 0.0203(4) Uani 1 1 d . . . . .
C16 C 0.86466(19) 0.51971(16) 0.25100(17) 0.0240(4) Uani 1 1 d . . . . .
C17 C 0.9515(2) 0.60105(19) 0.2824(2) 0.0345(6) Uani 1 1 d . . . . .
H17 H 1.003784 0.622218 0.236613 0.041 Uiso 1 1 calc R . . . .
C18 C 0.9629(2) 0.6512(2) 0.3782(2) 0.0415(7) Uani 1 1 d . . . . .
H18 H 1.023623 0.705533 0.398455 0.050 Uiso 1 1 calc R . . . .
C19 C 0.8861(2) 0.62261(19) 0.4448(2) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.893028 0.659323 0.510121 0.045 Uiso 1 1 calc R . . . .
C20 C 0.7985(2) 0.54101(16) 0.41855(17) 0.0254(5) Uani 1 1 d . . . . .
C21 C 0.8489(2) 0.47196(16) 0.14316(17) 0.0257(5) Uani 1 1 d . . . . .
H21 H 0.777923 0.420261 0.133852 0.031 Uiso 1 1 calc R . . . .
C22 C 0.8260(2) 0.54966(18) 0.07760(18) 0.0327(5) Uani 1 1 d . . . . .
H22A H 0.755712 0.580495 0.097035 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.813175 0.516807 0.008336 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.894365 0.601371 0.085507 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.9550(2) 0.4196(2) 0.1117(2) 0.0415(7) Uani 1 1 d . . . . .
H23A H 1.026028 0.468679 0.120728 0.062 Uiso 1 1 calc GR . . . .
H23B H 0.941182 0.388435 0.041974 0.062 Uiso 1 1 calc GR . . . .
H23C H 0.965977 0.367988 0.152239 0.062 Uiso 1 1 calc GR . . . .
C24 C 0.7118(2) 0.51499(18) 0.49220(17) 0.0304(5) Uani 1 1 d . . . . .
H24 H 0.662474 0.450560 0.462609 0.037 Uiso 1 1 calc R . . . .
C25 C 0.7761(3) 0.4997(2) 0.58856(19) 0.0480(7) Uani 1 1 d . . . . .
H25A H 0.830315 0.449608 0.573831 0.072 Uiso 1 1 calc GR . . . .
H25B H 0.718188 0.476567 0.632229 0.072 Uiso 1 1 calc GR . . . .
H25C H 0.820864 0.563195 0.621278 0.072 Uiso 1 1 calc GR . . . .
C26 C 0.6290(3) 0.5953(2) 0.5127(2) 0.0408(6) Uani 1 1 d . . . . .
H26A H 0.675837 0.660301 0.537229 0.061 Uiso 1 1 calc GR . . . .
H26B H 0.575980 0.578199 0.562437 0.061 Uiso 1 1 calc GR . . . .
H26C H 0.582294 0.598840 0.451492 0.061 Uiso 1 1 calc GR . . . .
C27 C 0.82713(19) 0.00533(16) 0.21676(16) 0.0222(4) Uani 1 1 d . . . . .
C28 C 0.8123(2) -0.09896(18) 0.2023(2) 0.0344(6) Uani 1 1 d . . . . .
H28 H 0.746369 -0.133481 0.226644 0.041 Uiso 1 1 calc R . . . .
C29 C 0.8927(2) -0.15253(19) 0.1528(2) 0.0412(6) Uani 1 1 d . . . . .
H29 H 0.881626 -0.223573 0.143552 0.049 Uiso 1 1 calc R . . . .
C30 C 0.9890(2) -0.1036(2) 0.1166(2) 0.0410(6) Uani 1 1 d . . . . .
H30 H 1.043401 -0.140656 0.081692 0.049 Uiso 1 1 calc R . . . .
C31 C 1.0050(2) -0.0007(2) 0.1317(2) 0.0373(6) Uani 1 1 d . . . . .
H31 H 1.071522 0.033393 0.107740 0.045 Uiso 1 1 calc R . . . .
C32 C 0.9245(2) 0.05432(17) 0.18210(18) 0.0308(5) Uani 1 1 d . . . . .
H32 H 0.936787 0.125385 0.192479 0.037 Uiso 1 1 calc R . . . .
C33 C 0.5780(2) 0.00875(16) 0.23919(19) 0.0272(5) Uani 1 1 d . . . . .
C34 C 0.4825(2) 0.00624(19) 0.2971(2) 0.0424(7) Uani 1 1 d . . . . .
H34 H 0.493210 0.034438 0.365316 0.051 Uiso 1 1 calc R . . . .
C35 C 0.3704(3) -0.0379(2) 0.2548(3) 0.0524(9) Uani 1 1 d . . . . .
H35 H 0.305727 -0.041940 0.294817 0.063 Uiso 1 1 calc R . . . .
C36 C 0.3541(2) -0.07507(19) 0.1560(3) 0.0468(8) Uani 1 1 d . . . . .
H36 H 0.277770 -0.104309 0.127630 0.056 Uiso 1 1 calc R . . . .
C37 C 0.4465(2) -0.07075(18) 0.0973(2) 0.0371(6) Uani 1 1 d . . . . .
H37 H 0.433927 -0.096463 0.028569 0.045 Uiso 1 1 calc R . . . .
C38 C 0.5584(2) -0.02881(17) 0.13827(19) 0.0291(5) Uani 1 1 d . . . . .
H38 H 0.622265 -0.025644 0.097310 0.035 Uiso 1 1 calc R . . . .
C39 C 0.7544(2) 0.02862(17) 0.40756(18) 0.0312(5) Uani 1 1 d . . . . .
C40 C 0.8464(2) 0.0818(2) 0.47217(19) 0.0344(6) Uani 1 1 d . . . . .
H40 H 0.882365 0.144452 0.459929 0.041 Uiso 1 1 calc R . . . .
C41 C 0.8867(3) 0.0443(2) 0.5548(2) 0.0451(7) Uani 1 1 d . . . . .
H41 H 0.949925 0.081142 0.598511 0.054 Uiso 1 1 calc R . . . .
C42 C 0.8346(3) -0.0462(3) 0.5730(2) 0.0571(9) Uani 1 1 d . . . . .
H42 H 0.862843 -0.072756 0.628406 0.069 Uiso 1 1 calc R . . . .
C43 C 0.7419(4) -0.0981(2) 0.5107(2) 0.0655(11) Uani 1 1 d . . . . .
H43 H 0.705261 -0.159892 0.524319 0.079 Uiso 1 1 calc R . . . .
C44 C 0.7004(3) -0.0616(2) 0.4278(2) 0.0522(8) Uani 1 1 d . . . . .
H44 H 0.635795 -0.098095 0.385456 0.063 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3504(5) . ?
Re1 Cl2 2.3209(5) . ?
Re1 Cl3 2.3276(6) . ?
Re1 P1 2.5574(5) . ?
Re1 O1 1.9900(14) . ?
Re1 N1 2.0087(16) . ?
P1 C27 1.834(2) . ?
P1 C33 1.819(2) . ?
P1 C39 1.827(2) . ?
O1 C2 1.325(2) . ?
N1 C1 1.361(3) . ?
N1 C15 1.459(2) . ?
C1 C2 1.413(3) . ?
C1 C6 1.411(3) . ?
C2 C3 1.411(3) . ?
C3 C4 1.380(3) . ?
C3 C11 1.529(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(3) . ?
C5 C6 1.369(3) . ?
C5 C7 1.536(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.532(3) . ?
C7 C9 1.531(4) . ?
C7 C10 1.524(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.524(3) . ?
C11 C13 1.534(3) . ?
C11 C14 1.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.394(3) . ?
C15 C20 1.404(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.512(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.395(3) . ?
C20 C24 1.514(3) . ?
C21 H21 1.0000 . ?
C21 C22 1.533(3) . ?
C21 C23 1.527(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.532(3) . ?
C24 C26 1.531(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.394(3) . ?
C27 C32 1.383(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.376(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 C38 1.395(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.402(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.365(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 C44 1.390(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.395(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.376(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.395(4) . ?
C44 H44 0.9500 . ?

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
Cl1 Re1 P1 82.807(18) . . ?
Cl2 Re1 Cl1 93.53(2) . . ?
Cl2 Re1 Cl3 95.03(2) . . ?
Cl2 Re1 P1 90.247(19) . . ?
Cl3 Re1 Cl1 163.05(2) . . ?
Cl3 Re1 P1 82.550(19) . . ?
O1 Re1 Cl1 85.13(5) . . ?
O1 Re1 Cl2 170.94(4) . . ?
O1 Re1 Cl3 88.61(5) . . ?
O1 Re1 P1 98.46(4) . . ?
O1 Re1 N1 77.58(6) . . ?
N1 Re1 Cl1 95.73(5) . . ?
N1 Re1 Cl2 93.67(5) . . ?
N1 Re1 Cl3 98.29(5) . . ?
N1 Re1 P1 175.90(5) . . ?
C27 P1 Re1 120.18(7) . . ?
C33 P1 Re1 106.67(7) . . ?
C33 P1 C27 104.51(10) . . ?
C33 P1 C39 107.19(12) . . ?
C39 P1 Re1 118.09(8) . . ?
C39 P1 C27 98.91(10) . . ?
C2 O1 Re1 117.70(12) . . ?
C1 N1 Re1 116.22(13) . . ?
C1 N1 C15 116.29(16) . . ?
C15 N1 Re1 127.45(13) . . ?
N1 C1 C2 113.44(17) . . ?
N1 C1 C6 125.50(18) . . ?
C6 C1 C2 121.06(18) . . ?
O1 C2 C1 114.52(17) . . ?
O1 C2 C3 124.88(18) . . ?
C3 C2 C1 120.60(17) . . ?
C2 C3 C11 120.91(17) . . ?
C4 C3 C2 115.95(18) . . ?
C4 C3 C11 123.13(18) . . ?
C3 C4 H4 117.6 . . ?
C3 C4 C5 124.87(19) . . ?
C5 C4 H4 117.6 . . ?
C4 C5 C7 120.66(18) . . ?
C6 C5 C4 117.91(18) . . ?
C6 C5 C7 121.33(18) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 C1 119.59(18) . . ?
C5 C6 H6 120.2 . . ?
C8 C7 C5 111.00(19) . . ?
C9 C7 C5 108.01(19) . . ?
C9 C7 C8 108.2(2) . . ?
C10 C7 C5 112.07(18) . . ?
C10 C7 C8 108.5(2) . . ?
C10 C7 C9 109.0(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C3 C11 C13 109.84(17) . . ?
C3 C11 C14 109.26(17) . . ?
C12 C11 C3 111.62(17) . . ?
C12 C11 C13 107.56(19) . . ?
C12 C11 C14 108.60(19) . . ?
C13 C11 C14 109.93(18) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.71(18) . . ?
C16 C15 C20 122.48(19) . . ?
C20 C15 N1 118.69(19) . . ?
C15 C16 C17 117.5(2) . . ?
C15 C16 C21 122.87(19) . . ?
C17 C16 C21 119.6(2) . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.3(2) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.2 . . ?
C18 C19 C20 121.6(2) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C24 122.9(2) . . ?
C19 C20 C15 117.0(2) . . ?
C19 C20 C24 120.1(2) . . ?
C16 C21 H21 107.9 . . ?
C16 C21 C22 110.76(19) . . ?
C16 C21 C23 111.7(2) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 110.6(2) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24 108.0 . . ?
C20 C24 C25 111.2(2) . . ?
C20 C24 C26 111.0(2) . . ?
C25 C24 H24 108.0 . . ?
C26 C24 H24 108.0 . . ?
C26 C24 C25 110.6(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 P1 117.95(17) . . ?
C32 C27 P1 122.92(17) . . ?
C32 C27 C28 118.9(2) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(2) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.4 . . ?
C31 C30 C29 119.2(2) . . ?
C31 C30 H30 120.4 . . ?
C30 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.0(2) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 P1 120.9(2) . . ?
C34 C33 C38 118.7(2) . . ?
C38 C33 P1 120.07(17) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.0(3) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.6 . . ?
C35 C36 C37 120.8(3) . . ?
C37 C36 H36 119.6 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(3) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.5(2) . . ?
C37 C38 H38 119.8 . . ?
C40 C39 P1 118.24(18) . . ?
C40 C39 C44 119.1(2) . . ?
C44 C39 P1 122.1(2) . . ?
C39 C40 H40 119.6 . . ?
C39 C40 C41 120.7(3) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.4 . . ?
C42 C43 C44 121.2(3) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 C43 119.4(3) . . ?
C39 C44 H44 120.3 . . ?
C43 C44 H44 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_pre3_pl
_database_code_depnum_ccdc_archive 'CCDC 2493258'
loop_
_audit_author_name
_audit_author_address
'Taisiya Sukhikh'
;NIIC SB RAS
Russia
;
_audit_update_record             
;
2025-10-04 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2025-10-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H37 Cl4 N O Re, C10 H10 Co, 0.5(C4 H8 O)'
_chemical_formula_sum            'C38 H51 Cl4 Co N O1.50 Re'
_chemical_formula_weight         932.72
_chemical_melting_point          ?
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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.471(3)
_cell_length_b                   10.0512(6)
_cell_length_c                   19.8546(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.752(4)
_cell_angle_gamma                90
_cell_volume                     7907.2(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1752
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      70.07
_cell_measurement_theta_min      24.20
_shelx_estimated_absorpt_T_max   0.717
_shelx_estimated_absorpt_T_min   0.307
_exptl_absorpt_coefficient_mu    11.902
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.4940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1279 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.6558.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1077
_diffrn_reflns_av_unetI/netI     0.0907
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7203
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.239
_diffrn_reflns_theta_min         2.230
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.1
_diffrn_source_power             0.05500000000000001
_diffrn_source_voltage           50.0
_diffrn_special_details          ?
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6464
_reflns_number_total             7203
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.581
_refine_diff_density_rms         0.194
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         7203
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0565
_refine_ls_restrained_S_all      1.070
_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)+(0.0506P)²+67.5692P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1391
_refine_ls_wR_factor_ref         0.1426
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.888(3)
 0.112(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Rigid body (RIGU) restrains
 C32A, C33A, C34A, C35A, C36A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C30B, C29B, C28B, C27B, C31B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34B, C33B, C32B, C36B, C35B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C28A, C27A, C31A, C30A, C29A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O1S, C2S, C5S, C3S, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: Co1A(0.5) C28A(0.5) H28A(0.5) C27A(0.5) H27A(0.5) C31A(0.5)
 H31A(0.5) C30A(0.5) H30A(0.5) C29A(0.5) H29A(0.5) C32A(0.5) H32A(0.5)
 C33A(0.5) H33A(0.5) C34A(0.5) H34A(0.5) C35A(0.5) H35A(0.5) C36A(0.5)
 H36A(0.5) Co1B(0.5) C30B(0.5) H30B(0.5) C29B(0.5) H29B(0.5) C28B(0.5)
 H28B(0.5) C27B(0.5) H27B(0.5) C31B(0.5) H31B(0.5) C34B(0.5) H34B(0.5)
 C33B(0.5) H33B(0.5) C32B(0.5) H32B(0.5) C36B(0.5) H36B(0.5) C35B(0.5)
 H35B(0.5) O1S(0.5) C2S(0.5) H2SA(0.5) H2SB(0.5) C3S(0.5) H3SA(0.5) H3SB(0.5)
 C4S(0.5) H4SA(0.5) H4SB(0.5) C5S(0.5) H5SA(0.5) H5SB(0.5)
5.a Ternary CH refined with riding coordinates:
 C21(H21), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C2S(H2SA,H2SB), C3S(H3SA,H3SB), C4S(H4SA,H4SB), C5S(H5SA,H5SB)
5.c Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
5.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C17(H17), C18(H18), C19(H19), C28A(H28A), C27A(H27A),
 C31A(H31A), C30A(H30A), C29A(H29A), C32A(H32A), C33A(H33A), C34A(H34A),
 C35A(H35A), C36A(H36A), C30B(H30B), C29B(H29B), C28B(H28B), C27B(H27B),
 C31B(H31B), C34B(H34B), C33B(H33B), C32B(H32B), C36B(H36B), C35B(H35B)
5.e Fitted pentagon refined as free rotating group:
 C28A(C27A,C31A,C30A,C29A), C32A(C33A,C34A,C35A,C36A), C30B(C29B,C28B,C27B,
 C31B), C34B(C33B,C32B,C36B,C35B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.39526(2) 0.80252(3) 0.34812(2) 0.02094(12) Uani 1 1 d . . . . .
Cl1 Cl 0.43209(5) 0.71655(19) 0.28005(10) 0.0409(4) Uani 1 1 d . . . . .
Cl2 Cl 0.42842(4) 0.70643(18) 0.44509(9) 0.0369(4) Uani 1 1 d . . . . .
Cl3 Cl 0.36483(5) 0.92447(19) 0.41541(11) 0.0432(4) Uani 1 1 d . . . . .
Cl4 Cl 0.42850(4) 0.99893(17) 0.35039(10) 0.0354(4) Uani 1 1 d . . . . .
O1 O 0.36459(11) 0.8606(5) 0.2624(2) 0.0303(10) Uani 1 1 d . . . . .
N1 N 0.36193(12) 0.6528(5) 0.3310(2) 0.0185(10) Uani 1 1 d . . . . .
C1 C 0.33601(15) 0.6656(6) 0.2748(3) 0.0204(12) Uani 1 1 d . . . . .
C2 C 0.30904(15) 0.5764(6) 0.2541(3) 0.0216(12) Uani 1 1 d . . . . .
H2 H 0.3070 0.4990 0.2805 0.026 Uiso 1 1 calc R U . . .
C3 C 0.28573(15) 0.6032(7) 0.1953(3) 0.0241(13) Uani 1 1 d . . . . .
C4 C 0.29020(15) 0.7160(7) 0.1552(3) 0.0261(14) Uani 1 1 d . . . . .
H4 H 0.2745 0.7297 0.1132 0.031 Uiso 1 1 calc R U . . .
C5 C 0.31608(15) 0.8077(7) 0.1736(3) 0.0247(13) Uani 1 1 d . . . . .
C6 C 0.33869(15) 0.7821(7) 0.2364(3) 0.0234(13) Uani 1 1 d . . . . .
C7 C 0.32080(16) 0.9268(8) 0.1286(3) 0.0295(14) Uani 1 1 d . . . . .
C8 C 0.2962(2) 0.9249(9) 0.0595(4) 0.0400(18) Uani 1 1 d . . . . .
H8A H 0.3002 1.0029 0.0326 0.060 Uiso 1 1 calc R U . . .
H8B H 0.2997 0.8437 0.0345 0.060 Uiso 1 1 calc R U . . .
H8C H 0.2730 0.9270 0.0670 0.060 Uiso 1 1 calc R U . . .
C9 C 0.3153(2) 1.0534(8) 0.1676(4) 0.0395(17) Uani 1 1 d . . . . .
H9A H 0.3311 1.0549 0.2121 0.059 Uiso 1 1 calc R U . . .
H9B H 0.3192 1.1314 0.1406 0.059 Uiso 1 1 calc R U . . .
H9C H 0.2921 1.0551 0.1750 0.059 Uiso 1 1 calc R U . . .
C10 C 0.35687(18) 0.9255(10) 0.1134(4) 0.045(2) Uani 1 1 d . . . . .
H10A H 0.3735 0.9266 0.1568 0.067 Uiso 1 1 calc R U . . .
H10B H 0.3599 0.8450 0.0875 0.067 Uiso 1 1 calc R U . . .
H10C H 0.3600 1.0042 0.0862 0.067 Uiso 1 1 calc R U . . .
C11 C 0.25530(16) 0.5118(8) 0.1691(3) 0.0306(15) Uani 1 1 d . . . . .
C12 C 0.2586(2) 0.4545(10) 0.0997(4) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.2600 0.5273 0.0675 0.073 Uiso 1 1 calc R U . . .
H12B H 0.2792 0.4003 0.1055 0.073 Uiso 1 1 calc R U . . .
H12C H 0.2390 0.3989 0.0815 0.073 Uiso 1 1 calc R U . . .
C13 C 0.22264(18) 0.5942(9) 0.1603(5) 0.0461(19) Uani 1 1 d . . . . .
H13A H 0.2205 0.6311 0.2049 0.069 Uiso 1 1 calc R U . . .
H13B H 0.2234 0.6670 0.1279 0.069 Uiso 1 1 calc R U . . .
H13C H 0.2032 0.5371 0.1426 0.069 Uiso 1 1 calc R U . . .
C14 C 0.2533(2) 0.3957(9) 0.2180(4) 0.0434(19) Uani 1 1 d . . . . .
H14A H 0.2511 0.4304 0.2630 0.065 Uiso 1 1 calc R U . . .
H14B H 0.2336 0.3404 0.1992 0.065 Uiso 1 1 calc R U . . .
H14C H 0.2739 0.3419 0.2232 0.065 Uiso 1 1 calc R U . . .
C15 C 0.36162(14) 0.5283(6) 0.3693(3) 0.0217(12) Uani 1 1 d . . . . .
C16 C 0.37651(15) 0.4149(7) 0.3469(3) 0.0250(13) Uani 1 1 d . . . . .
C17 C 0.37398(19) 0.2945(8) 0.3794(4) 0.0372(17) Uani 1 1 d . . . . .
H17 H 0.3836 0.2168 0.3642 0.045 Uiso 1 1 calc R U . . .
C18 C 0.3575(2) 0.2864(8) 0.4340(4) 0.0406(18) Uani 1 1 d . . . . .
H18 H 0.3562 0.2041 0.4568 0.049 Uiso 1 1 calc R U . . .
C19 C 0.34299(18) 0.3981(8) 0.4547(4) 0.0334(15) Uani 1 1 d . . . . .
H19 H 0.3317 0.3919 0.4921 0.040 Uiso 1 1 calc R U . . .
C20 C 0.34427(15) 0.5199(7) 0.4229(3) 0.0249(13) Uani 1 1 d . . . . .
C21 C 0.32522(18) 0.6364(7) 0.4449(4) 0.0326(15) Uani 1 1 d . . . . .
H21 H 0.3281 0.7141 0.4151 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3397(3) 0.6750(11) 0.5193(5) 0.054(2) Uani 1 1 d . . . . .
H22A H 0.3269 0.7504 0.5323 0.082 Uiso 1 1 calc R U . . .
H22B H 0.3379 0.5992 0.5495 0.082 Uiso 1 1 calc R U . . .
H22C H 0.3634 0.7001 0.5241 0.082 Uiso 1 1 calc R U . . .
C23 C 0.28768(19) 0.6060(9) 0.4342(4) 0.0428(18) Uani 1 1 d . . . . .
H23A H 0.2759 0.6826 0.4488 0.064 Uiso 1 1 calc R U . . .
H23B H 0.2787 0.5879 0.3854 0.064 Uiso 1 1 calc R U . . .
H23C H 0.2843 0.5279 0.4616 0.064 Uiso 1 1 calc R U . . .
C24 C 0.39420(17) 0.4178(7) 0.2853(4) 0.0328(15) Uani 1 1 d . . . . .
H24 H 0.3932 0.5108 0.2672 0.039 Uiso 1 1 calc R U . . .
C25 C 0.4313(2) 0.3792(9) 0.3094(6) 0.054(2) Uani 1 1 d . . . . .
H25A H 0.4420 0.4392 0.3464 0.081 Uiso 1 1 calc R U . . .
H25B H 0.4328 0.2874 0.3265 0.081 Uiso 1 1 calc R U . . .
H25C H 0.4429 0.3862 0.2708 0.081 Uiso 1 1 calc R U . . .
C26 C 0.3768(3) 0.3274(11) 0.2282(5) 0.059(3) Uani 1 1 d . . . . .
H26A H 0.3531 0.3542 0.2138 0.088 Uiso 1 1 calc R U . . .
H26B H 0.3880 0.3340 0.1891 0.088 Uiso 1 1 calc R U . . .
H26C H 0.3779 0.2353 0.2448 0.088 Uiso 1 1 calc R U . . .
Co1A Co 0.53819(5) 0.9892(2) 0.38368(11) 0.0264(5) Uani 0.5 1 d . . P A 1
C28A C 0.5083(2) 0.8501(18) 0.4133(7) 0.038(4) Uani 0.5 1 d G U P A 1
H28A H 0.4846 0.8554 0.4089 0.045 Uiso 0.5 1 calc R U P A 1
C27A C 0.5330(3) 0.895(2) 0.4702(6) 0.038(4) Uani 0.5 1 d G U P A 1
H27A H 0.5285 0.9355 0.5107 0.045 Uiso 0.5 1 calc R U P A 1
C31A C 0.5653(3) 0.8685(17) 0.4561(6) 0.038(4) Uani 0.5 1 d G U P A 1
H31A H 0.5864 0.8883 0.4854 0.045 Uiso 0.5 1 calc R U P A 1
C30A C 0.5607(2) 0.8073(14) 0.3903(6) 0.042(3) Uani 0.5 1 d G U P A 1
H30A H 0.5781 0.7790 0.3680 0.051 Uiso 0.5 1 calc R U P A 1
C29A C 0.5255(3) 0.7960(14) 0.3639(5) 0.047(4) Uani 0.5 1 d G U P A 1
H29A H 0.5152 0.7587 0.3207 0.057 Uiso 0.5 1 calc R U P A 1
C32A C 0.5296(3) 1.1863(13) 0.3963(5) 0.049(4) Uani 0.5 1 d G U P A 1
H32A H 0.5228 1.2249 0.4349 0.059 Uiso 0.5 1 calc R U P A 1
C33A C 0.5079(2) 1.1370(13) 0.3362(6) 0.047(3) Uani 0.5 1 d G U P A 1
H33A H 0.4839 1.1368 0.3276 0.057 Uiso 0.5 1 calc R U P A 1
C34A C 0.5282(3) 1.0881(13) 0.2912(5) 0.046(3) Uani 0.5 1 d G U P A 1
H34A H 0.5202 1.0494 0.2473 0.056 Uiso 0.5 1 calc R U P A 1
C35A C 0.5625(3) 1.1071(13) 0.3235(6) 0.047(3) Uani 0.5 1 d G U P A 1
H35A H 0.5816 1.0834 0.3049 0.056 Uiso 0.5 1 calc R U P A 1
C36A C 0.5634(3) 1.1678(14) 0.3884(5) 0.050(4) Uani 0.5 1 d G U P A 1
H36A H 0.5832 1.1918 0.4209 0.060 Uiso 0.5 1 calc R U P A 1
Co1B Co 0.45993(5) 0.2723(2) 0.58317(11) 0.0260(5) Uani 0.5 1 d . . P B 2
C30B C 0.4596(3) 0.115(2) 0.5200(5) 0.037(4) Uani 0.5 1 d G U P B 2
H30B H 0.4556 0.1168 0.4711 0.044 Uiso 0.5 1 calc R U P B 2
C29B C 0.4915(3) 0.1286(17) 0.5652(7) 0.038(4) Uani 0.5 1 d G U P B 2
H29B H 0.5125 0.1413 0.5520 0.046 Uiso 0.5 1 calc R U P B 2
C28B C 0.4863(2) 0.1200(13) 0.6337(6) 0.041(3) Uani 0.5 1 d G U P B 2
H28B H 0.5033 0.1260 0.6744 0.049 Uiso 0.5 1 calc R U P B 2
C27B C 0.4513(3) 0.1010(14) 0.6308(5) 0.040(3) Uani 0.5 1 d G U P B 2
H27B H 0.4407 0.0920 0.6691 0.048 Uiso 0.5 1 calc R U P B 2
C31B C 0.4348(2) 0.0979(18) 0.5605(6) 0.042(5) Uani 0.5 1 d G U P B 2
H31B H 0.4113 0.0863 0.5435 0.051 Uiso 0.5 1 calc R U P B 2
C34B C 0.4567(4) 0.4364(16) 0.5205(6) 0.068(5) Uani 0.5 1 d G U P B 2
H34B H 0.4560 0.4364 0.4724 0.081 Uiso 0.5 1 calc R U P B 2
C33B C 0.4285(3) 0.4294(15) 0.5526(7) 0.057(4) Uani 0.5 1 d G U P B 2
H33B H 0.4055 0.4238 0.5297 0.068 Uiso 0.5 1 calc R U P B 2
C32B C 0.4406(3) 0.4321(15) 0.6249(6) 0.060(4) Uani 0.5 1 d G U P B 2
H32B H 0.4271 0.4287 0.6589 0.071 Uiso 0.5 1 calc R U P B 2
C36B C 0.4763(3) 0.4408(14) 0.6376(6) 0.059(4) Uani 0.5 1 d G U P B 2
H36B H 0.4910 0.4443 0.6815 0.071 Uiso 0.5 1 calc R U P B 2
C35B C 0.4863(3) 0.4435(15) 0.5730(8) 0.064(4) Uani 0.5 1 d G U P B 2
H35B H 0.5088 0.4491 0.5662 0.077 Uiso 0.5 1 calc R U P B 2
O1S O 0.5034(3) 0.3539(12) 0.4244(6) 0.047(3) Uani 0.5 1 d . U P C 3
C2S C 0.5203(5) 0.467(2) 0.4066(10) 0.053(4) Uani 0.5 1 d . U P C 3
H2SA H 0.5322 0.5128 0.4487 0.064 Uiso 0.5 1 calc R U P C 3
H2SB H 0.5039 0.5299 0.3799 0.064 Uiso 0.5 1 calc R U P C 3
C3S C 0.5450(10) 0.424(3) 0.365(2) 0.127(15) Uani 0.5 1 d . U P C 3
H3SA H 0.5415 0.4743 0.3208 0.153 Uiso 0.5 1 calc R U P C 3
H3SB H 0.5684 0.4391 0.3901 0.153 Uiso 0.5 1 calc R U P C 3
C4S C 0.5386(10) 0.281(3) 0.352(2) 0.113(13) Uani 0.5 1 d . U P C 3
H4SA H 0.5299 0.2662 0.3018 0.136 Uiso 0.5 1 calc R U P C 3
H4SB H 0.5599 0.2308 0.3654 0.136 Uiso 0.5 1 calc R U P C 3
C5S C 0.5143(5) 0.235(2) 0.3901(9) 0.046(3) Uani 0.5 1 d . U P C 3
H5SA H 0.5246 0.1679 0.4247 0.055 Uiso 0.5 1 calc R U P C 3
H5SB H 0.4948 0.1932 0.3590 0.055 Uiso 0.5 1 calc R U P C 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3696(17) . ?
Re1 Cl2 2.3211(16) . ?
Re1 Cl3 2.3397(18) . ?
Re1 Cl4 2.3841(16) . ?
Re1 O1 1.980(4) . ?
Re1 N1 2.003(5) . ?
O1 C6 1.329(8) . ?
N1 C1 1.372(8) . ?
N1 C15 1.467(8) . ?
C1 C2 1.408(9) . ?
C1 C6 1.414(9) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(9) . ?
C3 C4 1.419(10) . ?
C3 C11 1.540(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(9) . ?
C5 C6 1.413(9) . ?
C5 C7 1.528(9) . ?
C7 C8 1.522(9) . ?
C7 C9 1.529(11) . ?
C7 C10 1.550(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.525(10) . ?
C11 C13 1.540(11) . ?
C11 C14 1.531(11) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.403(9) . ?
C15 C20 1.391(9) . ?
C16 C17 1.386(10) . ?
C16 C24 1.538(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.385(12) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(10) . ?
C20 C21 1.515(9) . ?
C21 H21 1.0000 . ?
C21 C22 1.525(12) . ?
C21 C23 1.522(10) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.531(10) . ?
C24 C26 1.511(12) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Co1A C28A 2.012(16) . ?
Co1A C27A 2.011(16) . ?
Co1A C31A 2.025(14) . ?
Co1A C30A 2.035(14) . ?
Co1A C29A 2.027(14) . ?
Co1A C32A 2.035(13) . ?
Co1A C33A 2.032(12) . ?
Co1A C34A 2.053(12) . ?
Co1A C35A 2.069(12) . ?
Co1A C36A 2.058(13) . ?
C28A H28A 0.9500 . ?
C28A C27A 1.4200 . ?
C28A C29A 1.4200 . ?
C27A H27A 0.9500 . ?
C27A C31A 1.4200 . ?
C31A H31A 0.9500 . ?
C31A C30A 1.4200 . ?
C30A H30A 0.9500 . ?
C30A C29A 1.4200 . ?
C29A H29A 0.9500 . ?
C32A H32A 0.9500 . ?
C32A C33A 1.4200 . ?
C32A C36A 1.4200 . ?
C33A H33A 0.9500 . ?
C33A C34A 1.4200 . ?
C34A H34A 0.9500 . ?
C34A C35A 1.4200 . ?
C35A H35A 0.9500 . ?
C35A C36A 1.4200 . ?
C36A H36A 0.9500 . ?
Co1B C30B 2.018(17) . ?
Co1B C29B 2.006(14) . ?
Co1B C28B 2.013(12) . ?
Co1B C27B 2.028(13) . ?
Co1B C31B 2.031(16) . ?
Co1B C34B 2.054(15) . ?
Co1B C33B 2.042(14) . ?
Co1B C32B 2.036(13) . ?
Co1B C36B 2.046(13) . ?
Co1B C35B 2.057(14) . ?
C30B H30B 0.9500 . ?
C30B C29B 1.4200 . ?
C30B C31B 1.4200 . ?
C29B H29B 0.9500 . ?
C29B C28B 1.4200 . ?
C28B H28B 0.9500 . ?
C28B C27B 1.4200 . ?
C27B H27B 0.9500 . ?
C27B C31B 1.4200 . ?
C31B H31B 0.9500 . ?
C34B H34B 0.9500 . ?
C34B C33B 1.4200 . ?
C34B C35B 1.4200 . ?
C33B H33B 0.9500 . ?
C33B C32B 1.4200 . ?
C32B H32B 0.9500 . ?
C32B C36B 1.4200 . ?
C36B H36B 0.9500 . ?
C36B C35B 1.4200 . ?
C35B H35B 0.9500 . ?
O1S C2S 1.41(2) . ?
O1S C5S 1.49(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C2S C3S 1.49(3) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.47(4) . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
C4S C5S 1.44(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?

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
Cl1 Re1 Cl4 83.96(6) . . ?
Cl2 Re1 Cl1 89.82(7) . . ?
Cl2 Re1 Cl3 91.55(7) . . ?
Cl2 Re1 Cl4 95.76(6) . . ?
Cl3 Re1 Cl1 169.14(7) . . ?
Cl3 Re1 Cl4 85.18(6) . . ?
O1 Re1 Cl1 88.52(16) . . ?
O1 Re1 Cl2 172.44(15) . . ?
O1 Re1 Cl3 91.47(16) . . ?
O1 Re1 Cl4 91.41(14) . . ?
O1 Re1 N1 78.03(19) . . ?
N1 Re1 Cl1 96.27(14) . . ?
N1 Re1 Cl2 94.82(14) . . ?
N1 Re1 Cl3 94.35(14) . . ?
N1 Re1 Cl4 169.42(14) . . ?
C6 O1 Re1 117.7(4) . . ?
C1 N1 Re1 116.4(4) . . ?
C1 N1 C15 114.6(5) . . ?
C15 N1 Re1 129.0(4) . . ?
N1 C1 C2 126.6(6) . . ?
N1 C1 C6 112.7(5) . . ?
C2 C1 C6 120.7(5) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(6) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.4(6) . . ?
C2 C3 C11 122.4(6) . . ?
C4 C3 C11 118.2(6) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 C3 124.0(6) . . ?
C5 C4 H4 118.0 . . ?
C4 C5 C6 115.5(6) . . ?
C4 C5 C7 123.0(6) . . ?
C6 C5 C7 121.5(6) . . ?
O1 C6 C1 115.1(5) . . ?
O1 C6 C5 123.5(6) . . ?
C5 C6 C1 121.4(6) . . ?
C5 C7 C9 108.0(5) . . ?
C5 C7 C10 110.0(6) . . ?
C8 C7 C5 112.4(6) . . ?
C8 C7 C9 109.3(6) . . ?
C8 C7 C10 107.0(6) . . ?
C9 C7 C10 110.2(7) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C3 108.6(6) . . ?
C12 C11 C13 109.5(7) . . ?
C12 C11 C14 108.1(7) . . ?
C13 C11 C3 109.0(6) . . ?
C14 C11 C3 112.5(6) . . ?
C14 C11 C13 109.1(6) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N1 118.6(5) . . ?
C20 C15 N1 120.5(6) . . ?
C20 C15 C16 120.6(6) . . ?
C15 C16 C24 122.5(6) . . ?
C17 C16 C15 119.0(6) . . ?
C17 C16 C24 118.5(6) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.5(7) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.0(7) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 C21 122.7(6) . . ?
C19 C20 C15 118.3(6) . . ?
C19 C20 C21 118.9(6) . . ?
C20 C21 H21 107.9 . . ?
C20 C21 C22 111.1(7) . . ?
C20 C21 C23 110.9(6) . . ?
C22 C21 H21 107.9 . . ?
C23 C21 H21 107.9 . . ?
C23 C21 C22 111.1(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C16 C24 H24 108.3 . . ?
C25 C24 C16 109.5(7) . . ?
C25 C24 H24 108.3 . . ?
C26 C24 C16 111.3(6) . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 111.1(7) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28A Co1A C31A 69.4(4) . . ?
C28A Co1A C30A 69.2(4) . . ?
C28A Co1A C29A 41.2(3) . . ?
C28A Co1A C32A 120.9(5) . . ?
C28A Co1A C33A 107.5(5) . . ?
C28A Co1A C34A 125.2(5) . . ?
C28A Co1A C35A 162.0(5) . . ?
C28A Co1A C36A 156.2(5) . . ?
C27A Co1A C28A 41.3(3) . . ?
C27A Co1A C31A 41.2(3) . . ?
C27A Co1A C30A 69.2(4) . . ?
C27A Co1A C29A 69.4(4) . . ?
C27A Co1A C32A 107.7(6) . . ?
C27A Co1A C33A 125.6(5) . . ?
C27A Co1A C34A 162.9(5) . . ?
C27A Co1A C35A 155.3(5) . . ?
C27A Co1A C36A 120.6(5) . . ?
C31A Co1A C30A 40.9(3) . . ?
C31A Co1A C29A 69.1(3) . . ?
C31A Co1A C32A 125.3(5) . . ?
C31A Co1A C33A 163.0(5) . . ?
C31A Co1A C34A 154.7(5) . . ?
C31A Co1A C35A 120.0(5) . . ?
C31A Co1A C36A 107.3(5) . . ?
C30A Co1A C34A 119.8(5) . . ?
C30A Co1A C35A 107.0(4) . . ?
C30A Co1A C36A 124.7(5) . . ?
C29A Co1A C30A 40.9(3) . . ?
C29A Co1A C32A 156.0(5) . . ?
C29A Co1A C33A 120.3(5) . . ?
C29A Co1A C34A 107.1(4) . . ?
C29A Co1A C35A 124.6(5) . . ?
C29A Co1A C36A 161.5(5) . . ?
C32A Co1A C30A 162.1(5) . . ?
C32A Co1A C34A 68.4(3) . . ?
C32A Co1A C35A 68.1(3) . . ?
C32A Co1A C36A 40.6(2) . . ?
C33A Co1A C30A 155.1(5) . . ?
C33A Co1A C32A 40.9(2) . . ?
C33A Co1A C34A 40.7(2) . . ?
C33A Co1A C35A 68.1(3) . . ?
C33A Co1A C36A 68.3(3) . . ?
C34A Co1A C35A 40.3(2) . . ?
C34A Co1A C36A 68.0(3) . . ?
C36A Co1A C35A 40.3(2) . . ?
Co1A C28A H28A 126.3 . . ?
C27A C28A Co1A 69.3(5) . . ?
C27A C28A H28A 126.0 . . ?
C29A C28A Co1A 70.0(5) . . ?
C29A C28A H28A 126.0 . . ?
C29A C28A C27A 108.0 . . ?
Co1A C27A H27A 126.3 . . ?
C28A C27A Co1A 69.4(5) . . ?
C28A C27A H27A 126.0 . . ?
C31A C27A Co1A 69.9(5) . . ?
C31A C27A C28A 108.0 . . ?
C31A C27A H27A 126.0 . . ?
Co1A C31A H31A 126.8 . . ?
C27A C31A Co1A 68.9(6) . . ?
C27A C31A H31A 126.0 . . ?
C27A C31A C30A 108.0 . . ?
C30A C31A Co1A 69.9(5) . . ?
C30A C31A H31A 126.0 . . ?
Co1A C30A H30A 127.2 . . ?
C31A C30A Co1A 69.2(5) . . ?
C31A C30A H30A 126.0 . . ?
C31A C30A C29A 108.0 . . ?
C29A C30A Co1A 69.2(5) . . ?
C29A C30A H30A 126.0 . . ?
Co1A C29A H29A 126.9 . . ?
C28A C29A Co1A 68.9(6) . . ?
C28A C29A C30A 108.0 . . ?
C28A C29A H29A 126.0 . . ?
C30A C29A Co1A 69.8(5) . . ?
C30A C29A H29A 126.0 . . ?
Co1A C32A H32A 125.6 . . ?
C33A C32A Co1A 69.5(5) . . ?
C33A C32A H32A 126.0 . . ?
C33A C32A C36A 108.0 . . ?
C36A C32A Co1A 70.6(5) . . ?
C36A C32A H32A 126.0 . . ?
Co1A C33A H33A 125.5 . . ?
C32A C33A Co1A 69.7(5) . . ?
C32A C33A H33A 126.0 . . ?
C34A C33A Co1A 70.5(5) . . ?
C34A C33A C32A 108.0 . . ?
C34A C33A H33A 126.0 . . ?
Co1A C34A H34A 126.3 . . ?
C33A C34A Co1A 68.9(5) . . ?
C33A C34A H34A 126.0 . . ?
C33A C34A C35A 108.0 . . ?
C35A C34A Co1A 70.4(5) . . ?
C35A C34A H34A 126.0 . . ?
Co1A C35A H35A 126.9 . . ?
C34A C35A Co1A 69.3(5) . . ?
C34A C35A H35A 126.0 . . ?
C34A C35A C36A 108.0 . . ?
C36A C35A Co1A 69.5(5) . . ?
C36A C35A H35A 126.0 . . ?
Co1A C36A H36A 126.4 . . ?
C32A C36A Co1A 68.8(5) . . ?
C32A C36A C35A 108.0 . . ?
C32A C36A H36A 126.0 . . ?
C35A C36A Co1A 70.3(5) . . ?
C35A C36A H36A 126.0 . . ?
C30B Co1B C27B 69.2(4) . . ?
C30B Co1B C31B 41.1(3) . . ?
C30B Co1B C34B 105.2(6) . . ?
C30B Co1B C33B 119.8(6) . . ?
C30B Co1B C32B 156.6(6) . . ?
C30B Co1B C36B 159.7(6) . . ?
C30B Co1B C35B 122.2(6) . . ?
C29B Co1B C30B 41.3(3) . . ?
C29B Co1B C28B 41.4(2) . . ?
C29B Co1B C27B 69.4(3) . . ?
C29B Co1B C31B 69.4(4) . . ?
C29B Co1B C34B 115.7(6) . . ?
C29B Co1B C33B 152.2(6) . . ?
C29B Co1B C32B 162.0(6) . . ?
C29B Co1B C36B 122.7(5) . . ?
C29B Co1B C35B 102.9(5) . . ?
C28B Co1B C30B 69.5(4) . . ?
C28B Co1B C27B 41.1(2) . . ?
C28B Co1B C31B 69.2(3) . . ?
C28B Co1B C34B 150.9(5) . . ?
C28B Co1B C33B 166.3(6) . . ?
C28B Co1B C32B 127.3(5) . . ?
C28B Co1B C36B 106.5(5) . . ?
C28B Co1B C35B 116.8(5) . . ?
C27B Co1B C31B 41.0(3) . . ?
C27B Co1B C34B 165.5(5) . . ?
C27B Co1B C33B 129.7(5) . . ?
C27B Co1B C32B 111.3(5) . . ?
C27B Co1B C36B 121.7(5) . . ?
C27B Co1B C35B 153.9(6) . . ?
C31B Co1B C34B 126.3(6) . . ?
C31B Co1B C33B 110.4(5) . . ?
C31B Co1B C32B 123.7(5) . . ?
C31B Co1B C36B 157.8(6) . . ?
C31B Co1B C35B 161.3(6) . . ?
C34B Co1B C35B 40.4(3) . . ?
C33B Co1B C34B 40.6(3) . . ?
C33B Co1B C36B 68.4(3) . . ?
C33B Co1B C35B 68.2(3) . . ?
C32B Co1B C34B 68.3(3) . . ?
C32B Co1B C33B 40.8(2) . . ?
C32B Co1B C36B 40.7(2) . . ?
C32B Co1B C35B 68.3(3) . . ?
C36B Co1B C34B 68.2(3) . . ?
C36B Co1B C35B 40.5(2) . . ?
Co1B C30B H30B 126.7 . . ?
C29B C30B Co1B 68.9(5) . . ?
C29B C30B H30B 126.0 . . ?
C29B C30B C31B 108.0 . . ?
C31B C30B Co1B 70.0(5) . . ?
C31B C30B H30B 126.0 . . ?
Co1B C29B H29B 126.3 . . ?
C30B C29B Co1B 69.8(6) . . ?
C30B C29B H29B 126.0 . . ?
C30B C29B C28B 108.0 . . ?
C28B C29B Co1B 69.6(5) . . ?
C28B C29B H29B 126.0 . . ?
Co1B C28B H28B 126.5 . . ?
C29B C28B Co1B 69.1(5) . . ?
C29B C28B H28B 126.0 . . ?
C27B C28B Co1B 70.0(5) . . ?
C27B C28B C29B 108.0 . . ?
C27B C28B H28B 126.0 . . ?
Co1B C27B H27B 127.1 . . ?
C28B C27B Co1B 68.9(5) . . ?
C28B C27B H27B 126.0 . . ?
C28B C27B C31B 108.0 . . ?
C31B C27B Co1B 69.6(6) . . ?
C31B C27B H27B 126.0 . . ?
Co1B C31B H31B 127.2 . . ?
C30B C31B Co1B 69.0(5) . . ?
C30B C31B H31B 126.0 . . ?
C27B C31B Co1B 69.4(5) . . ?
C27B C31B C30B 108.0 . . ?
C27B C31B H31B 126.0 . . ?
Co1B C34B H34B 126.4 . . ?
C33B C34B Co1B 69.2(5) . . ?
C33B C34B H34B 126.0 . . ?
C33B C34B C35B 108.0 . . ?
C35B C34B Co1B 69.9(5) . . ?
C35B C34B H34B 126.0 . . ?
Co1B C33B H33B 125.9 . . ?
C34B C33B Co1B 70.2(5) . . ?
C34B C33B H33B 126.0 . . ?
C34B C33B C32B 108.0 . . ?
C32B C33B Co1B 69.4(5) . . ?
C32B C33B H33B 126.0 . . ?
Co1B C32B H32B 125.7 . . ?
C33B C32B Co1B 69.8(5) . . ?
C33B C32B H32B 126.0 . . ?
C33B C32B C36B 108.0 . . ?
C36B C32B Co1B 70.0(5) . . ?
C36B C32B H32B 126.0 . . ?
Co1B C36B H36B 126.1 . . ?
C32B C36B Co1B 69.3(5) . . ?
C32B C36B H36B 126.0 . . ?
C35B C36B Co1B 70.2(6) . . ?
C35B C36B C32B 108.0 . . ?
C35B C36B H36B 126.0 . . ?
Co1B C35B H35B 126.5 . . ?
C34B C35B Co1B 69.7(5) . . ?
C34B C35B H35B 126.0 . . ?
C36B C35B Co1B 69.3(5) . . ?
C36B C35B C34B 108.0 . . ?
C36B C35B H35B 126.0 . . ?
C2S O1S C5S 109.2(13) . . ?
O1S C2S H2SA 109.9 . . ?
O1S C2S H2SB 109.9 . . ?
O1S C2S C3S 108.9(18) . . ?
H2SA C2S H2SB 108.3 . . ?
C3S C2S H2SA 109.9 . . ?
C3S C2S H2SB 109.9 . . ?
C2S C3S H3SA 110.6 . . ?
C2S C3S H3SB 110.6 . . ?
H3SA C3S H3SB 108.8 . . ?
C4S C3S C2S 105(2) . . ?
C4S C3S H3SA 110.6 . . ?
C4S C3S H3SB 110.6 . . ?
C3S C4S H4SA 109.7 . . ?
C3S C4S H4SB 109.7 . . ?
H4SA C4S H4SB 108.2 . . ?
C5S C4S C3S 110(2) . . ?
C5S C4S H4SA 109.7 . . ?
C5S C4S H4SB 109.7 . . ?
O1S C5S H5SA 110.5 . . ?
O1S C5S H5SB 110.5 . . ?
C4S C5S O1S 106.2(17) . . ?
C4S C5S H5SA 110.5 . . ?
C4S C5S H5SB 110.5 . . ?
H5SA C5S H5SB 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 O1 C6 C1 1.0(7) . . . . ?
Re1 O1 C6 C5 -176.2(5) . . . . ?
Re1 N1 C1 C2 -177.4(5) . . . . ?
Re1 N1 C1 C6 3.2(7) . . . . ?
Re1 N1 C15 C16 -93.7(6) . . . . ?
Re1 N1 C15 C20 92.0(6) . . . . ?
N1 C1 C2 C3 -178.3(6) . . . . ?
N1 C1 C6 O1 -2.7(8) . . . . ?
N1 C1 C6 C5 174.6(6) . . . . ?
N1 C15 C16 C17 -174.9(6) . . . . ?
N1 C15 C16 C24 2.2(9) . . . . ?
N1 C15 C20 C19 176.1(6) . . . . ?
N1 C15 C20 C21 -0.4(9) . . . . ?
C1 N1 C15 C16 84.7(7) . . . . ?
C1 N1 C15 C20 -89.6(7) . . . . ?
C1 C2 C3 C4 3.0(9) . . . . ?
C1 C2 C3 C11 -179.5(6) . . . . ?
C2 C1 C6 O1 177.8(6) . . . . ?
C2 C1 C6 C5 -4.9(9) . . . . ?
C2 C3 C4 C5 -3.8(10) . . . . ?
C2 C3 C11 C12 -116.1(7) . . . . ?
C2 C3 C11 C13 124.6(7) . . . . ?
C2 C3 C11 C14 3.5(9) . . . . ?
C3 C4 C5 C6 0.2(10) . . . . ?
C3 C4 C5 C7 178.6(6) . . . . ?
C4 C3 C11 C12 61.4(8) . . . . ?
C4 C3 C11 C13 -57.9(8) . . . . ?
C4 C3 C11 C14 -179.0(6) . . . . ?
C4 C5 C6 O1 -178.9(6) . . . . ?
C4 C5 C6 C1 4.1(9) . . . . ?
C4 C5 C7 C8 -5.6(9) . . . . ?
C4 C5 C7 C9 115.0(7) . . . . ?
C4 C5 C7 C10 -124.6(7) . . . . ?
C6 C1 C2 C3 1.2(9) . . . . ?
C6 C5 C7 C8 172.8(6) . . . . ?
C6 C5 C7 C9 -66.7(8) . . . . ?
C6 C5 C7 C10 53.7(9) . . . . ?
C7 C5 C6 O1 2.7(10) . . . . ?
C7 C5 C6 C1 -174.3(6) . . . . ?
C11 C3 C4 C5 178.6(6) . . . . ?
C15 N1 C1 C2 4.0(8) . . . . ?
C15 N1 C1 C6 -175.4(5) . . . . ?
C15 C16 C17 C18 -1.0(11) . . . . ?
C15 C16 C24 C25 119.0(7) . . . . ?
C15 C16 C24 C26 -117.8(8) . . . . ?
C15 C20 C21 C22 -118.8(7) . . . . ?
C15 C20 C21 C23 117.1(7) . . . . ?
C16 C15 C20 C19 1.9(9) . . . . ?
C16 C15 C20 C21 -174.6(6) . . . . ?
C16 C17 C18 C19 1.4(12) . . . . ?
C17 C16 C24 C25 -63.9(9) . . . . ?
C17 C16 C24 C26 59.4(9) . . . . ?
C17 C18 C19 C20 0.0(12) . . . . ?
C18 C19 C20 C15 -1.6(10) . . . . ?
C18 C19 C20 C21 175.1(7) . . . . ?
C19 C20 C21 C22 64.7(9) . . . . ?
C19 C20 C21 C23 -59.4(9) . . . . ?
C20 C15 C16 C17 -0.6(9) . . . . ?
C20 C15 C16 C24 176.5(6) . . . . ?
C24 C16 C17 C18 -178.3(7) . . . . ?
Co1A C28A C27A C31A -59.5(5) . . . . ?
Co1A C28A C29A C30A 59.1(5) . . . . ?
Co1A C27A C31A C30A -59.1(5) . . . . ?
Co1A C31A C30A C29A -58.5(6) . . . . ?
Co1A C30A C29A C28A -58.5(6) . . . . ?
Co1A C32A C33A C34A -60.3(5) . . . . ?
Co1A C32A C36A C35A 59.6(5) . . . . ?
Co1A C33A C34A C35A -59.8(5) . . . . ?
Co1A C34A C35A C36A -58.8(5) . . . . ?
Co1A C35A C36A C32A -58.7(5) . . . . ?
C28A C27A C31A Co1A 59.1(5) . . . . ?
C28A C27A C31A C30A 0.0 . . . . ?
C27A C28A C29A Co1A -59.1(5) . . . . ?
C27A C28A C29A C30A 0.0 . . . . ?
C27A C31A C30A Co1A 58.5(6) . . . . ?
C27A C31A C30A C29A 0.0 . . . . ?
C31A C30A C29A Co1A 58.5(6) . . . . ?
C31A C30A C29A C28A 0.0 . . . . ?
C29A C28A C27A Co1A 59.5(5) . . . . ?
C29A C28A C27A C31A 0.0 . . . . ?
C32A C33A C34A Co1A 59.8(5) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C33A C32A C36A Co1A -59.6(5) . . . . ?
C33A C32A C36A C35A 0.0 . . . . ?
C33A C34A C35A Co1A 58.8(5) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
C34A C35A C36A Co1A 58.7(5) . . . . ?
C34A C35A C36A C32A 0.0 . . . . ?
C36A C32A C33A Co1A 60.3(5) . . . . ?
C36A C32A C33A C34A 0.0 . . . . ?
Co1B C30B C29B C28B 59.3(5) . . . . ?
Co1B C30B C31B C27B -58.6(5) . . . . ?
Co1B C29B C28B C27B 59.4(6) . . . . ?
Co1B C28B C27B C31B 58.8(6) . . . . ?
Co1B C27B C31B C30B 58.3(5) . . . . ?
Co1B C34B C33B C32B 59.4(5) . . . . ?
Co1B C34B C35B C36B -58.9(5) . . . . ?
Co1B C33B C32B C36B 59.8(5) . . . . ?
Co1B C32B C36B C35B 59.7(6) . . . . ?
Co1B C36B C35B C34B 59.2(5) . . . . ?
C30B C29B C28B Co1B -59.4(6) . . . . ?
C30B C29B C28B C27B 0.0 . . . . ?
C29B C30B C31B Co1B 58.6(5) . . . . ?
C29B C30B C31B C27B 0.0 . . . . ?
C29B C28B C27B Co1B -58.8(6) . . . . ?
C29B C28B C27B C31B 0.0 . . . . ?
C28B C27B C31B Co1B -58.3(5) . . . . ?
C28B C27B C31B C30B 0.0 . . . . ?
C31B C30B C29B Co1B -59.3(5) . . . . ?
C31B C30B C29B C28B 0.0 . . . . ?
C34B C33B C32B Co1B -59.8(5) . . . . ?
C34B C33B C32B C36B 0.0 . . . . ?
C33B C34B C35B Co1B 58.9(5) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
C33B C32B C36B Co1B -59.7(6) . . . . ?
C33B C32B C36B C35B 0.0 . . . . ?
C32B C36B C35B Co1B -59.2(5) . . . . ?
C32B C36B C35B C34B 0.0 . . . . ?
C35B C34B C33B Co1B -59.4(5) . . . . ?
C35B C34B C33B C32B 0.0 . . . . ?
O1S C2S C3S C4S 7(4) . . . . ?
C2S O1S C5S C4S 0(3) . . . . ?
C2S C3S C4S C5S -7(5) . . . . ?
C3S C4S C5S O1S 4(4) . . . . ?
C5S O1S C2S C3S -5(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.888(3)
2 0.112(3)
