# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2115019'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C39 H39 Cl3 N4 O3 P Re), C4 H8 O, C H4 O'
_chemical_formula_sum            'C83 H90 Cl6 N8 O8 P2 Re2'
_chemical_formula_weight         1974.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C83 H90 Cl6 N8 O8 P2 Re2'
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                   14.0861(4)
_cell_length_b                   12.5731(3)
_cell_length_c                   26.9707(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.918(3)
_cell_angle_gamma                90
_cell_volume                     4673.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13196
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      28.3260
_cell_measurement_theta_min      2.8300
_shelx_estimated_absorpt_T_max   0.919
_shelx_estimated_absorpt_T_min   0.419
_exptl_absorpt_coefficient_mu    2.846
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1980
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 38 0.0276
-11 10 26 0.1197
7 17 -1 0.1634
-17 0 27 0.1106
15 -11 -2 0.1177
20 1 -2 0.1264
0 -18 0 0.1329
-13 14 1 0.1380
-20 1 2 0.1376
2 1 -38 0.0056

_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-2.0141 -0.9914 37.9706 -0.9833 0.2135 0.0360
-11.0124 9.9954 25.9731 -0.7505 -0.5677 -0.2791
6.9778 16.9746 -1.0131 -0.0223 -0.1290 -1.0125
-16.9980 0.0111 26.9807 -0.7544 -0.5743 0.3607
14.9995 -10.9915 -1.9921 0.1488 0.9511 0.1950
19.9835 0.9907 -2.0019 0.1151 0.8679 -0.5223
0.0179 -17.9761 0.0137 0.0760 0.4655 0.8975
-13.0037 13.9866 0.9903 -0.1289 -0.9452 -0.3905
-19.9855 1.0067 2.0004 -0.1235 -0.9196 0.4226
2.0141 0.9914 -37.9706 0.9833 -0.2135 -0.0360

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            36305
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.476
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  54.00   1.00   25.00    --  -19.81  38.00  30.00   98
  2  ω    -73.00  11.00   1.00   25.00    --  -19.81 -77.00-120.00   84
  3  ω   -109.00 -71.00   1.00   25.00    --  -19.81 179.00 -60.00   38
  4  ω     42.00  70.00   1.00   25.00    --  -19.81   0.00-180.00   28
  5  ω    -82.00  14.00   1.00   25.00    --  -19.81 -77.00 120.00   96
  6  ω    -83.00 -77.00   1.00   25.00    --  -19.81   0.00-180.00    6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0033810000
_diffrn_orient_matrix_UB_12      -0.0042462000
_diffrn_orient_matrix_UB_13      -0.0258271000
_diffrn_orient_matrix_UB_21      0.0454500000
_diffrn_orient_matrix_UB_22      -0.0258444000
_diffrn_orient_matrix_UB_23      0.0073575000
_diffrn_orient_matrix_UB_31      -0.0238226000
_diffrn_orient_matrix_UB_32      -0.0499532000
_diffrn_orient_matrix_UB_33      -0.0016207000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7794
_reflns_number_total             9589
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.683
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         9589
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0633
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0563P)²+38.3541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1541
_refine_ls_wR_factor_ref         0.1673
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.9561(7)
 0.0439(7)
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, All O(H) groups
3. Restrained distances
 O4-C40 = C43-O4
 1.45 with sigma of 0.01
 C40-C41 = C41-C42 = C42-C43
 1.52 with sigma of 0.01
 O4-C41 = C40-C42 = C41-C43 = C42-O4
 2.45 with sigma of 0.02
 O5-C44 \\sim O6-C45
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
O5 \\sim C44 \\sim O6 \\sim C45: within 3A with sigma of 0.005 and sigma for
terminal atoms of 0.01 within 3A
O4 \\sim C40 \\sim C41 \\sim C42 \\sim C43: within 3A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 3A
5. Others
 Fixed Sof: O4(0.5) C40(0.5) H40A(0.5) H40B(0.5) C41(0.5) H41A(0.5) H41B(0.5)
 C42(0.5) H42A(0.5) H42B(0.5) C43(0.5) H43A(0.5) H43B(0.5) O5(0.25) H5A(0.25)
 C44(0.25) H44A(0.25) H44B(0.25) H44C(0.25) O6(0.25) H6A(0.25) C45(0.25)
 H45A(0.25) H45B(0.25) H45C(0.25)
 Fixed X: H5A(0.42794) H6A(0.52206)
 Fixed Y: H5A(0.99766) H6A(0.86243)
 Fixed Z: H5A(0.98382) H6A(0.92845)
6.a Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C24(H24), C26(H26), C33(H33), C35(H35)
6.c Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.72131(3) 1.15256(3) 0.64644(2) 0.03602(12) Uani 1 1 d . . . . .
Cl1 Cl 0.55678(19) 1.1547(3) 0.65557(10) 0.0610(7) Uani 1 1 d . . . . .
Cl2 Cl 0.89214(18) 1.1485(2) 0.64884(9) 0.0585(7) Uani 1 1 d . . . . .
Cl3 Cl 0.7294(3) 1.3400(2) 0.65733(11) 0.0690(8) Uani 1 1 d . . . . .
P1 P 0.77386(16) 1.15820(17) 0.78024(8) 0.0339(5) Uani 1 1 d . . . . .
O1 O 0.6726(7) 1.1684(7) 0.5363(3) 0.071(2) Uani 1 1 d . . . . .
O2 O 0.7171(5) 0.9977(5) 0.6415(2) 0.0399(14) Uani 1 1 d . . . . .
O3 O 0.7577(4) 1.1349(4) 0.7251(2) 0.0381(14) Uani 1 1 d . . . . .
N1 N 0.6916(6) 1.1616(6) 0.5808(3) 0.0467(19) Uani 1 1 d . . . . .
N2 N 0.7304(5) 0.9334(5) 0.6813(3) 0.0383(17) Uani 1 1 d . . . . .
N3 N 0.7340(6) 0.7501(6) 0.6989(3) 0.0418(18) Uani 1 1 d . . . . .
N4 N 0.7139(6) 0.7871(6) 0.6184(3) 0.0462(19) Uani 1 1 d . . . . .
C1 C 0.6757(6) 1.1096(7) 0.8068(3) 0.039(2) Uani 1 1 d . . . . .
C2 C 0.6609(8) 1.1480(9) 0.8536(4) 0.055(3) Uani 1 1 d . . . . .
H2 H 0.700559 1.203139 0.870856 0.066 Uiso 1 1 calc R U . . .
C3 C 0.5868(9) 1.1035(10) 0.8743(5) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.576494 1.127664 0.906090 0.079 Uiso 1 1 calc R U . . .
C4 C 0.5285(9) 1.0243(11) 0.8484(7) 0.084(5) Uani 1 1 d . . . . .
H4 H 0.479428 0.993224 0.863175 0.101 Uiso 1 1 calc R U . . .
C5 C 0.5405(9) 0.9904(9) 0.8023(5) 0.067(3) Uani 1 1 d . . . . .
H5 H 0.497335 0.938954 0.784309 0.080 Uiso 1 1 calc R U . . .
C6 C 0.6159(7) 1.0305(7) 0.7808(4) 0.050(2) Uani 1 1 d . . . . .
H6 H 0.625957 1.004342 0.749249 0.060 Uiso 1 1 calc R U . . .
C7 C 0.8837(7) 1.0955(7) 0.8121(3) 0.037(2) Uani 1 1 d . . . . .
C8 C 0.9066(8) 1.0879(9) 0.8643(4) 0.054(3) Uani 1 1 d . . . . .
H8 H 0.861685 1.113329 0.883395 0.065 Uiso 1 1 calc R U . . .
C9 C 0.9934(8) 1.0441(10) 0.8894(4) 0.060(3) Uani 1 1 d . . . . .
H9 H 1.009418 1.042862 0.925368 0.072 Uiso 1 1 calc R U . . .
C10 C 1.0567(8) 1.0020(8) 0.8614(5) 0.059(3) Uani 1 1 d . . . . .
H10 H 1.114876 0.968225 0.878089 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0354(7) 1.0091(8) 0.8099(4) 0.050(2) Uani 1 1 d . . . . .
H11 H 1.080160 0.982618 0.790975 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9479(7) 1.0552(7) 0.7846(4) 0.041(2) Uani 1 1 d . . . . .
H12 H 0.933058 1.058661 0.748640 0.050 Uiso 1 1 calc R U . . .
C13 C 0.7850(7) 1.2972(7) 0.7947(3) 0.0359(19) Uani 1 1 d . . . . .
C14 C 0.8749(7) 1.3445(7) 0.8126(4) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.931718 1.301785 0.819536 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8820(8) 1.4524(8) 0.8204(4) 0.056(3) Uani 1 1 d . . . . .
H15 H 0.943952 1.484221 0.831309 0.067 Uiso 1 1 calc R U . . .
C16 C 0.7995(9) 1.5152(7) 0.8125(4) 0.053(3) Uani 1 1 d . . . . .
H16 H 0.804235 1.589488 0.818974 0.063 Uiso 1 1 calc R U . . .
C17 C 0.7112(9) 1.4687(8) 0.7953(4) 0.058(3) Uani 1 1 d . . . . .
H17 H 0.654504 1.511713 0.789759 0.070 Uiso 1 1 calc R U . . .
C18 C 0.7020(7) 1.3614(7) 0.7857(4) 0.048(2) Uani 1 1 d . . . . .
H18 H 0.639938 1.331051 0.773128 0.058 Uiso 1 1 calc R U . . .
C19 C 0.7244(6) 0.8299(7) 0.6647(3) 0.0355(19) Uani 1 1 d . . . . .
C20 C 0.7268(8) 0.6532(8) 0.6730(4) 0.051(2) Uani 1 1 d . . . . .
H20 H 0.729350 0.584252 0.687646 0.061 Uiso 1 1 calc R U . . .
C21 C 0.7157(8) 0.6763(7) 0.6237(4) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.710058 0.626150 0.596918 0.066 Uiso 1 1 calc R U . . .
C22 C 0.7513(7) 0.7656(6) 0.7526(3) 0.038(2) Uani 1 1 d . . . . .
C23 C 0.6708(7) 0.7619(7) 0.7760(4) 0.046(2) Uani 1 1 d . . . . .
C24 C 0.6887(7) 0.7775(8) 0.8277(4) 0.048(2) Uani 1 1 d . . . . .
H24 H 0.636322 0.774581 0.844906 0.058 Uiso 1 1 calc R U . . .
C25 C 0.7828(8) 0.7976(7) 0.8554(4) 0.050(2) Uani 1 1 d . . . . .
C26 C 0.8588(8) 0.8001(8) 0.8307(4) 0.050(2) Uani 1 1 d . . . . .
H26 H 0.922367 0.813742 0.849706 0.059 Uiso 1 1 calc R U . . .
C27 C 0.8455(7) 0.7833(6) 0.7787(4) 0.040(2) Uani 1 1 d . . . . .
C28 C 0.5710(7) 0.7447(9) 0.7456(4) 0.056(3) Uani 1 1 d . . . . .
H28A H 0.553127 0.804140 0.722042 0.084 Uiso 1 1 calc R U . . .
H28B H 0.525114 0.740521 0.768379 0.084 Uiso 1 1 calc R U . . .
H28C H 0.569093 0.678206 0.726520 0.084 Uiso 1 1 calc R U . . .
C29 C 0.7989(11) 0.8176(11) 0.9126(4) 0.078(4) Uani 1 1 d . . . . .
H29A H 0.736288 0.817263 0.923014 0.117 Uiso 1 1 calc R U . . .
H29B H 0.830312 0.886892 0.920561 0.117 Uiso 1 1 calc R U . . .
H29C H 0.840483 0.761601 0.930728 0.117 Uiso 1 1 calc R U . . .
C30 C 0.9279(7) 0.7856(8) 0.7510(4) 0.052(3) Uani 1 1 d . . . . .
H30A H 0.923623 0.723485 0.728674 0.078 Uiso 1 1 calc R U . . .
H30B H 0.989811 0.784130 0.775531 0.078 Uiso 1 1 calc R U . . .
H30C H 0.923987 0.850698 0.730665 0.078 Uiso 1 1 calc R U . . .
C31 C 0.7072(8) 0.8390(8) 0.5706(4) 0.050(2) Uani 1 1 d . . . . .
C32 C 0.6145(9) 0.8616(10) 0.5416(4) 0.061(3) Uani 1 1 d . . . . .
C33 C 0.6082(10) 0.9060(11) 0.4944(5) 0.075(4) Uani 1 1 d . . . . .
H33 H 0.546369 0.923372 0.474403 0.091 Uiso 1 1 calc R U . . .
C34 C 0.6902(11) 0.9255(10) 0.4757(4) 0.070(4) Uani 1 1 d . . . . .
C35 C 0.7821(11) 0.9081(12) 0.5062(5) 0.077(4) Uani 1 1 d . . . . .
H35 H 0.838908 0.926553 0.494289 0.092 Uiso 1 1 calc R U . . .
C36 C 0.7895(9) 0.8633(10) 0.5543(5) 0.065(3) Uani 1 1 d . . . . .
C37 C 0.5265(10) 0.8436(15) 0.5633(6) 0.104(6) Uani 1 1 d . . . . .
H37A H 0.513314 0.767147 0.564076 0.155 Uiso 1 1 calc R U . . .
H37B H 0.470724 0.879610 0.542208 0.155 Uiso 1 1 calc R U . . .
H37C H 0.537590 0.872210 0.597807 0.155 Uiso 1 1 calc R U . . .
C38 C 0.6814(13) 0.9733(14) 0.4231(5) 0.098(5) Uani 1 1 d . . . . .
H38A H 0.625062 0.942485 0.400136 0.147 Uiso 1 1 calc R U . . .
H38B H 0.740265 0.957749 0.410466 0.147 Uiso 1 1 calc R U . . .
H38C H 0.673028 1.050528 0.424883 0.147 Uiso 1 1 calc R U . . .
C39 C 0.8887(10) 0.8435(14) 0.5880(6) 0.093(5) Uani 1 1 d . . . . .
H39A H 0.898709 0.892732 0.616775 0.139 Uiso 1 1 calc R U . . .
H39B H 0.939192 0.855006 0.568382 0.139 Uiso 1 1 calc R U . . .
H39C H 0.892244 0.770138 0.600466 0.139 Uiso 1 1 calc R U . . .
O4 O 1.174(2) 0.796(3) 1.0429(9) 0.159(8) Uani 0.5 1 d D U P A 1
C40 C 1.134(3) 0.690(2) 1.0336(13) 0.158(8) Uani 0.5 1 d D U P A 1
H40A H 1.101471 0.668091 1.061198 0.189 Uiso 0.5 1 calc R U P A 1
H40B H 1.186728 0.638326 1.032272 0.189 Uiso 0.5 1 calc R U P A 1
C41 C 1.062(3) 0.690(3) 0.9835(14) 0.158(8) Uani 0.5 1 d D U P A 1
H41A H 0.995184 0.676927 0.988767 0.189 Uiso 0.5 1 calc R U P A 1
H41B H 1.078087 0.634428 0.960617 0.189 Uiso 0.5 1 calc R U P A 1
C42 C 1.069(3) 0.801(3) 0.9613(11) 0.159(8) Uani 0.5 1 d D U P A 1
H42A H 1.086138 0.795102 0.927454 0.190 Uiso 0.5 1 calc R U P A 1
H42B H 1.006843 0.838795 0.957554 0.190 Uiso 0.5 1 calc R U P A 1
C43 C 1.149(3) 0.860(2) 0.9977(13) 0.158(8) Uani 0.5 1 d D U P A 1
H43A H 1.206185 0.870487 0.982341 0.190 Uiso 0.5 1 calc R U P A 1
H43B H 1.125015 0.930956 1.005832 0.190 Uiso 0.5 1 calc R U P A 1
O5 O 0.480(4) 1.021(3) 0.9864(16) 0.103(10) Uani 0.25 1 d D U P B -1
H5A H 0.427940 0.997660 0.983820 0.154 Uiso 0.25 1 d . U P C -1
C44 C 0.546(5) 0.932(4) 0.983(2) 0.100(10) Uani 0.25 1 d D U P B -1
H44A H 0.580326 0.912234 1.017461 0.150 Uiso 0.25 1 calc R U P B -1
H44B H 0.593627 0.953498 0.963177 0.150 Uiso 0.25 1 calc R U P B -1
H44C H 0.508844 0.871165 0.967091 0.150 Uiso 0.25 1 calc R U P B -1
O6 O 0.515(4) 0.853(3) 0.9568(14) 0.100(10) Uani 0.25 1 d D U P D -2
H6A H 0.522060 0.862430 0.928450 0.149 Uiso 0.25 1 d . U P E -2
C45 C 0.444(5) 0.930(4) 0.969(2) 0.100(10) Uani 0.25 1 d D U P D -2
H45A H 0.393893 0.942995 0.938958 0.150 Uiso 0.25 1 calc R U P D -2
H45B H 0.477402 0.996548 0.980774 0.150 Uiso 0.25 1 calc R U P D -2
H45C H 0.414998 0.900157 0.996058 0.150 Uiso 0.25 1 calc R U P D -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 2.381(3) . ?
Re1 Cl2 2.394(3) . ?
Re1 Cl3 2.375(3) . ?
Re1 O2 1.952(6) . ?
Re1 O3 2.089(6) . ?
Re1 N1 1.737(7) . ?
P1 O3 1.487(6) . ?
P1 C1 1.791(10) . ?
P1 C7 1.790(9) . ?
P1 C13 1.790(8) . ?
O1 N1 1.176(10) . ?
O2 N2 1.325(9) . ?
N2 C19 1.373(10) . ?
N3 C19 1.351(11) . ?
N3 C20 1.397(12) . ?
N3 C22 1.431(12) . ?
N4 C19 1.340(11) . ?
N4 C21 1.400(12) . ?
N4 C31 1.431(13) . ?
C1 C2 1.406(14) . ?
C1 C6 1.395(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.404(15) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(13) . ?
C7 C12 1.380(13) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.388(16) . ?
C10 H10 0.9500 . ?
C10 C11 1.360(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(13) . ?
C13 C18 1.400(13) . ?
C14 H14 0.9500 . ?
C14 C15 1.374(14) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.375(13) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C21 1.339(15) . ?
C21 H21 0.9500 . ?
C22 C23 1.408(14) . ?
C22 C27 1.386(13) . ?
C23 C24 1.378(14) . ?
C23 C28 1.489(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.404(14) . ?
C25 C26 1.372(15) . ?
C25 C29 1.534(15) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(14) . ?
C27 C30 1.506(14) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.406(15) . ?
C31 C36 1.355(16) . ?
C32 C33 1.377(16) . ?
C32 C37 1.493(19) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(18) . ?
C34 C35 1.399(19) . ?
C34 C38 1.522(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.400(18) . ?
C36 C39 1.522(18) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O4 C40 1.449(10) . ?
O4 C43 1.446(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.514(10) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.529(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.523(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O5 H5A 0.78(5) . ?
O5 C44 1.47(5) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O6 H6A 0.80(4) . ?
O6 C45 1.47(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

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 Cl2 172.65(9) . . ?
Cl3 Re1 Cl1 89.94(12) . . ?
Cl3 Re1 Cl2 89.73(12) . . ?
O2 Re1 Cl1 90.1(2) . . ?
O2 Re1 Cl2 89.8(2) . . ?
O2 Re1 Cl3 176.87(18) . . ?
O2 Re1 O3 87.8(2) . . ?
O3 Re1 Cl1 86.32(19) . . ?
O3 Re1 Cl2 86.33(19) . . ?
O3 Re1 Cl3 89.10(17) . . ?
N1 Re1 Cl1 94.0(3) . . ?
N1 Re1 Cl2 93.4(3) . . ?
N1 Re1 Cl3 93.2(3) . . ?
N1 Re1 O2 89.9(3) . . ?
N1 Re1 O3 177.6(3) . . ?
O3 P1 C1 111.2(4) . . ?
O3 P1 C7 109.4(4) . . ?
O3 P1 C13 113.5(4) . . ?
C7 P1 C1 108.6(4) . . ?
C13 P1 C1 106.6(4) . . ?
C13 P1 C7 107.3(4) . . ?
N2 O2 Re1 123.7(5) . . ?
P1 O3 Re1 161.8(4) . . ?
O1 N1 Re1 179.1(9) . . ?
O2 N2 C19 109.0(7) . . ?
C19 N3 C20 108.7(8) . . ?
C19 N3 C22 124.2(7) . . ?
C20 N3 C22 127.1(8) . . ?
C19 N4 C21 107.9(8) . . ?
C19 N4 C31 129.2(8) . . ?
C21 N4 C31 122.8(8) . . ?
C2 C1 P1 120.8(8) . . ?
C6 C1 P1 118.6(8) . . ?
C6 C1 C2 120.6(10) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(11) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(12) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.9(12) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.9(12) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.6(11) . . ?
C1 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C8 C7 P1 121.1(8) . . ?
C8 C7 C12 118.8(9) . . ?
C12 C7 P1 120.1(7) . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(11) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.4 . . ?
C8 C9 C10 119.2(10) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0(10) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(10) . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 119.8(9) . . ?
C7 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 P1 121.7(7) . . ?
C14 C13 C18 118.7(8) . . ?
C18 C13 P1 119.5(7) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 C13 120.5(9) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.8 . . ?
C14 C15 C16 120.5(10) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.5 . . ?
C17 C16 C15 119.0(9) . . ?
C17 C16 H16 120.5 . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(10) . . ?
C18 C17 H17 119.1 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.4(9) . . ?
C17 C18 H18 120.3 . . ?
N3 C19 N2 119.4(8) . . ?
N4 C19 N2 132.2(8) . . ?
N4 C19 N3 108.3(7) . . ?
N3 C20 H20 126.6 . . ?
C21 C20 N3 106.8(9) . . ?
C21 C20 H20 126.6 . . ?
N4 C21 H21 125.9 . . ?
C20 C21 N4 108.3(9) . . ?
C20 C21 H21 125.9 . . ?
C23 C22 N3 117.7(8) . . ?
C27 C22 N3 118.8(9) . . ?
C27 C22 C23 123.5(9) . . ?
C22 C23 C28 121.0(10) . . ?
C24 C23 C22 116.9(9) . . ?
C24 C23 C28 122.1(10) . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.3(10) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C29 119.5(11) . . ?
C26 C25 C24 119.5(10) . . ?
C26 C25 C29 121.0(10) . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.8(10) . . ?
C27 C26 H26 119.1 . . ?
C22 C27 C26 116.9(9) . . ?
C22 C27 C30 120.4(9) . . ?
C26 C27 C30 122.7(9) . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N4 118.2(10) . . ?
C36 C31 N4 119.5(10) . . ?
C36 C31 C32 122.2(11) . . ?
C31 C32 C37 120.2(10) . . ?
C33 C32 C31 118.1(12) . . ?
C33 C32 C37 121.6(11) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.8(12) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C35 120.2(12) . . ?
C33 C34 C38 119.9(13) . . ?
C35 C34 C38 119.8(13) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 C34 119.3(13) . . ?
C36 C35 H35 120.3 . . ?
C31 C36 C35 119.1(12) . . ?
C31 C36 C39 120.8(11) . . ?
C35 C36 C39 120.1(12) . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.5 . . ?
C34 C38 H38B 109.5 . . ?
C34 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C43 O4 C40 110.6(13) . . ?
O4 C40 H40A 110.0 . . ?
O4 C40 H40B 110.0 . . ?
O4 C40 C41 108.5(11) . . ?
H40A C40 H40B 108.4 . . ?
C41 C40 H40A 110.0 . . ?
C41 C40 H40B 110.0 . . ?
C40 C41 H41A 110.7 . . ?
C40 C41 H41B 110.7 . . ?
C40 C41 C42 105.3(9) . . ?
H41A C41 H41B 108.8 . . ?
C42 C41 H41A 110.7 . . ?
C42 C41 H41B 110.7 . . ?
C41 C42 H42A 110.3 . . ?
C41 C42 H42B 110.3 . . ?
H42A C42 H42B 108.5 . . ?
C43 C42 C41 107.3(10) . . ?
C43 C42 H42A 110.3 . . ?
C43 C42 H42B 110.3 . . ?
O4 C43 C42 106.6(11) . . ?
O4 C43 H43A 110.4 . . ?
O4 C43 H43B 110.4 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C44 O5 H5A 107(4) . . ?
O5 C44 H44A 109.5 . . ?
O5 C44 H44B 109.5 . . ?
O5 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C45 O6 H6A 110(5) . . ?
O6 C45 H45A 109.5 . . ?
O6 C45 H45B 109.5 . . ?
O6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?

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 O2 N2 C19 -179.0(6) . . . . ?
P1 C1 C2 C3 -176.4(8) . . . . ?
P1 C1 C6 C5 178.3(8) . . . . ?
P1 C7 C8 C9 -176.9(9) . . . . ?
P1 C7 C12 C11 178.0(7) . . . . ?
P1 C13 C14 C15 176.0(8) . . . . ?
P1 C13 C18 C17 -177.9(9) . . . . ?
O2 N2 C19 N3 -178.8(8) . . . . ?
O2 N2 C19 N4 4.3(13) . . . . ?
O3 P1 C1 C2 -161.6(7) . . . . ?
O3 P1 C1 C6 20.3(8) . . . . ?
O3 P1 C7 C8 -167.9(8) . . . . ?
O3 P1 C7 C12 13.1(8) . . . . ?
O3 P1 C13 C14 -102.1(8) . . . . ?
O3 P1 C13 C18 75.1(9) . . . . ?
N3 C20 C21 N4 -1.2(13) . . . . ?
N3 C22 C23 C24 -179.7(8) . . . . ?
N3 C22 C23 C28 -1.3(13) . . . . ?
N3 C22 C27 C26 178.7(8) . . . . ?
N3 C22 C27 C30 -0.3(12) . . . . ?
N4 C31 C32 C33 -176.4(10) . . . . ?
N4 C31 C32 C37 7.2(17) . . . . ?
N4 C31 C36 C35 176.2(10) . . . . ?
N4 C31 C36 C39 -4.5(17) . . . . ?
C1 P1 O3 Re1 100.2(13) . . . . ?
C1 P1 C7 C8 -46.4(9) . . . . ?
C1 P1 C7 C12 134.6(7) . . . . ?
C1 P1 C13 C14 135.1(8) . . . . ?
C1 P1 C13 C18 -47.7(9) . . . . ?
C1 C2 C3 C4 -1.0(16) . . . . ?
C2 C1 C6 C5 0.2(14) . . . . ?
C2 C3 C4 C5 -1.6(18) . . . . ?
C3 C4 C5 C6 3.6(19) . . . . ?
C4 C5 C6 C1 -2.9(17) . . . . ?
C6 C1 C2 C3 1.7(14) . . . . ?
C7 P1 O3 Re1 -139.8(13) . . . . ?
C7 P1 C1 C2 77.9(8) . . . . ?
C7 P1 C1 C6 -100.2(8) . . . . ?
C7 P1 C13 C14 18.9(9) . . . . ?
C7 P1 C13 C18 -163.9(8) . . . . ?
C7 C8 C9 C10 -3.3(18) . . . . ?
C8 C7 C12 C11 -1.0(14) . . . . ?
C8 C9 C10 C11 3.4(17) . . . . ?
C9 C10 C11 C12 -2.4(16) . . . . ?
C10 C11 C12 C7 1.2(14) . . . . ?
C12 C7 C8 C9 2.1(16) . . . . ?
C13 P1 O3 Re1 -20.0(15) . . . . ?
C13 P1 C1 C2 -37.4(8) . . . . ?
C13 P1 C1 C6 144.5(7) . . . . ?
C13 P1 C7 C8 68.6(9) . . . . ?
C13 P1 C7 C12 -110.4(8) . . . . ?
C13 C14 C15 C16 2.7(16) . . . . ?
C14 C13 C18 C17 -0.6(15) . . . . ?
C14 C15 C16 C17 -2.1(17) . . . . ?
C15 C16 C17 C18 0.2(18) . . . . ?
C16 C17 C18 C13 1.2(18) . . . . ?
C18 C13 C14 C15 -1.3(15) . . . . ?
C19 N3 C20 C21 1.7(12) . . . . ?
C19 N3 C22 C23 97.4(10) . . . . ?
C19 N3 C22 C27 -82.7(11) . . . . ?
C19 N4 C21 C20 0.3(13) . . . . ?
C19 N4 C31 C32 -94.1(13) . . . . ?
C19 N4 C31 C36 86.8(14) . . . . ?
C20 N3 C19 N2 -179.1(8) . . . . ?
C20 N3 C19 N4 -1.5(11) . . . . ?
C20 N3 C22 C23 -84.5(12) . . . . ?
C20 N3 C22 C27 95.4(11) . . . . ?
C21 N4 C19 N2 177.9(10) . . . . ?
C21 N4 C19 N3 0.7(11) . . . . ?
C21 N4 C31 C32 89.8(13) . . . . ?
C21 N4 C31 C36 -89.3(13) . . . . ?
C22 N3 C19 N2 -0.7(13) . . . . ?
C22 N3 C19 N4 176.9(8) . . . . ?
C22 N3 C20 C21 -176.7(9) . . . . ?
C22 C23 C24 C25 0.9(14) . . . . ?
C23 C22 C27 C26 -1.3(13) . . . . ?
C23 C22 C27 C30 179.7(8) . . . . ?
C23 C24 C25 C26 -1.1(15) . . . . ?
C23 C24 C25 C29 178.2(10) . . . . ?
C24 C25 C26 C27 0.0(15) . . . . ?
C25 C26 C27 C22 1.1(13) . . . . ?
C25 C26 C27 C30 -179.9(9) . . . . ?
C27 C22 C23 C24 0.3(13) . . . . ?
C27 C22 C23 C28 178.8(9) . . . . ?
C28 C23 C24 C25 -177.5(9) . . . . ?
C29 C25 C26 C27 -179.3(10) . . . . ?
C31 N4 C19 N2 1.3(17) . . . . ?
C31 N4 C19 N3 -175.8(9) . . . . ?
C31 N4 C21 C20 177.1(10) . . . . ?
C31 C32 C33 C34 1.3(19) . . . . ?
C32 C31 C36 C35 -2.9(18) . . . . ?
C32 C31 C36 C39 176.4(12) . . . . ?
C32 C33 C34 C35 -5(2) . . . . ?
C32 C33 C34 C38 179.2(13) . . . . ?
C33 C34 C35 C36 5(2) . . . . ?
C34 C35 C36 C31 -0.8(19) . . . . ?
C34 C35 C36 C39 179.9(13) . . . . ?
C36 C31 C32 C33 2.7(17) . . . . ?
C36 C31 C32 C37 -173.7(13) . . . . ?
C37 C32 C33 C34 177.7(14) . . . . ?
C38 C34 C35 C36 -179.4(12) . . . . ?
O4 C40 C41 C42 6(5) . . . . ?
C40 O4 C43 C42 14(5) . . . . ?
C40 C41 C42 C43 2(5) . . . . ?
C41 C42 C43 O4 -10(5) . . . . ?
C43 O4 C40 C41 -13(5) . . . . ?

_olex2_date_sample_data_collection 2011-09-07
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.128
_oxdiff_exptl_absorpt_empirical_full_min 0.869
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.9561(7)
2 0.0439(7)

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2115020'
loop_
_audit_author_name
_audit_author_address
'Olivier Blacque'
;Department of Chemistry, University of Zurich
Switzerland
;
_audit_update_record             
;
2021-10-11 deposited with the CCDC.	2021-12-23 downloaded from the CCDC.
;
_audit_creation_date             2021-08-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C18 H15 Cl3 N2 O3 P Re), 3(C7 H8)'
_chemical_formula_sum            'C57 H54 Cl6 N4 O6 P2 Re2'
_chemical_formula_weight         1538.08
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C57 H54 Cl6 N4 O6 P2'
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                   11.0987(2)
_cell_length_b                   9.01830(10)
_cell_length_c                   30.4320(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.8700(10)
_cell_angle_gamma                90
_cell_volume                     3017.29(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16102
_cell_measurement_temperature    183(1)
_cell_measurement_theta_max      29.6470
_cell_measurement_theta_min      2.9270
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.506
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.992
_exptl_absorpt_correction_T_min  0.945
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.113a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1508
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 1 30 0.0805
-12 1 31 0.0060
12 -1 -31 0.0150
-4 -10 -21 0.0731
2 -13 0 0.0681
-1 13 0 0.0807
-10 1 -30 0.0902

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
9.0278 1.0054 30.0033 0.0419 -0.8618 0.4606
-11.9927 1.0052 31.0308 0.9878 -0.0519 -0.0680
11.9927 -1.0052 -31.0308 -0.9878 0.0519 0.0680
-4.0308 -10.0116 -21.0122 -0.1262 0.9101 0.3515
1.9830 -13.0110 -0.0123 -0.0815 0.4767 0.9108
-0.9820 13.0111 0.0110 0.0372 -0.5160 -0.8852
-10.0259 0.9963 -30.0005 0.0013 0.8157 -0.6185

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            42433
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         2.632
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      183(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4498
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00 100.00   1.00   60.00    --   16.00   0.00   0.00  109
  2  ω    -18.00  86.00   1.00   60.00    --   16.00  77.00-180.00  104
  3  ω    -36.00  -9.00   1.00   60.00    --  -15.21 -44.00  15.00   27
  4  ω   -103.00 -68.00   1.00   60.00    --  -15.21 179.00 -60.00   35
  5  ω    -18.00  61.00   1.00   60.00    --  -15.21  38.00 -60.00   79
  6  ω     67.00 100.00   1.00   60.00    --   16.00   0.00  30.00   33
  7  ω    -69.00 -35.00   1.00   60.00    --   16.00   0.00  30.00   34
  8  ω    -37.00 -12.00   1.00   60.00    --  -15.21 -89.00 -10.00   25
  9  ω    -42.00  45.00   1.00   60.00    --  -15.21  38.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0442778000
_diffrn_orient_matrix_UB_12      -0.0004988000
_diffrn_orient_matrix_UB_13      0.0147378000
_diffrn_orient_matrix_UB_21      -0.0392872000
_diffrn_orient_matrix_UB_22      -0.0426137000
_diffrn_orient_matrix_UB_23      -0.0154745000
_diffrn_orient_matrix_UB_31      0.0256297000
_diffrn_orient_matrix_UB_32      -0.0661083000
_diffrn_orient_matrix_UB_33      0.0098555000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6012
_reflns_number_total             7462
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.22
_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       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.113a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         7462
_refine_ls_number_restraints     453
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0311
_refine_ls_restrained_S_all      1.000
_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)+(0.0190P)²+3.6959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0616
_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
 C26-C32
 1.55 with sigma of 0.01
 C20-C19 = C20A-C19A
 1.54 with sigma of 0.01
 C23A-C22A = C24A-C23A = C25A-C24A = C25A-C20A = C21A-C20A = C22A-C21A
 1.39 with sigma of 0.01
 C25-C20 = C25-C24 = C24-C23 = C23-C22 = C22-C21 = C21-C20
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C19A
\\sim C20A \\sim C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A: within 3A
with sigma of 0.001 and sigma for terminal atoms of 0.002 within 3A
4. Others
 Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=Sof(C23A)=Sof(H23A)=Sof(C20A)=
 Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C24A)=Sof(H24A)=Sof(C25A)=
 Sof(H25A)=1-FVAR(1)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(C21)=Sof(H21)=Sof(C22)=
 Sof(H22)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25)=FVAR(1)
 Fixed Sof: C26(0.5) C27(0.5) H27(0.5) C28(0.5) H28(0.5) C29(0.5) H29(0.5)
 C30(0.5) H30(0.5) C31(0.5) H31(0.5) C32(0.5) H32A(0.5) H32B(0.5) H32C(0.5)
5.a :
 C20(C21,C22,C23,C24,C25), C23A(C20A,C21A,C22A,C24A,C25A)
5.b Me refined with riding coordinates:
 C32(H32A,H32B,H32C)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C23A(H23A), C21A(H21A), C22A(H22A), C24A(H24A),
 C25A(H25A), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
5.d Fitted hexagon refined as free rotating group:
 C26(C27,C28,C29,C30,C31)
5.e Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C19A(H19D,H19E,H19F)
;
_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 0.33070(2) 0.47510(2) 0.58112(2) 0.02968(5) Uani 1 1 d . . . . .
Cl1 Cl 0.39081(9) 0.63829(11) 0.52650(3) 0.0434(2) Uani 1 1 d . . . . .
Cl2 Cl 0.28211(8) 0.68827(11) 0.62036(3) 0.0431(2) Uani 1 1 d . . . . .
Cl3 Cl 0.29018(10) 0.33593(12) 0.64396(3) 0.0491(3) Uani 1 1 d . . . . .
P1 P 0.61645(8) 0.41433(10) 0.63257(3) 0.02558(18) Uani 1 1 d . . . . .
O1 O 0.3762(3) 0.2113(3) 0.52783(9) 0.0492(7) Uani 1 1 d . . . . .
O2 O 0.0815(3) 0.4565(5) 0.53427(13) 0.0958(14) Uani 1 1 d . . . . .
O3 O 0.5041(2) 0.4990(2) 0.61127(7) 0.0286(5) Uani 1 1 d . . . . .
N1 N 0.3639(3) 0.3131(3) 0.54984(9) 0.0343(7) Uani 1 1 d . . . . .
N2 N 0.1782(3) 0.4643(4) 0.55338(11) 0.0462(8) Uani 1 1 d . . . . .
C1 C 0.7463(3) 0.5094(4) 0.61709(11) 0.0267(7) Uani 1 1 d . . . . .
C2 C 0.7313(3) 0.6042(4) 0.58112(12) 0.0363(9) Uani 1 1 d . . . . .
H2 H 0.652994 0.616724 0.564538 0.044 Uiso 1 1 calc R U . . .
C3 C 0.8294(4) 0.6811(4) 0.56905(13) 0.0428(10) Uani 1 1 d . . . . .
H3 H 0.818240 0.746152 0.544266 0.051 Uiso 1 1 calc R U . . .
C4 C 0.9430(4) 0.6637(4) 0.59283(13) 0.0435(10) Uani 1 1 d . . . . .
H4 H 1.010193 0.717797 0.584844 0.052 Uiso 1 1 calc R U . . .
C5 C 0.9590(4) 0.5679(6) 0.62816(14) 0.0581(13) Uani 1 1 d . . . . .
H5 H 1.037844 0.554463 0.644203 0.070 Uiso 1 1 calc R U . . .
C6 C 0.8615(4) 0.4907(5) 0.64067(14) 0.0478(11) Uani 1 1 d . . . . .
H6 H 0.873414 0.425082 0.665308 0.057 Uiso 1 1 calc R U . . .
C7 C 0.6148(3) 0.2281(4) 0.61257(11) 0.0292(8) Uani 1 1 d . . . . .
C8 C 0.5416(4) 0.1213(4) 0.62907(12) 0.0393(9) Uani 1 1 d . . . . .
H8 H 0.504223 0.141977 0.654684 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5236(4) -0.0137(4) 0.60821(14) 0.0470(10) Uani 1 1 d . . . . .
H9 H 0.474322 -0.086474 0.619596 0.056 Uiso 1 1 calc R U . . .
C10 C 0.5768(4) -0.0438(4) 0.57093(14) 0.0501(11) Uani 1 1 d . . . . .
H10 H 0.561803 -0.136078 0.556137 0.060 Uiso 1 1 calc R U . . .
C11 C 0.6515(4) 0.0589(4) 0.55493(13) 0.0446(10) Uani 1 1 d . . . . .
H11 H 0.689494 0.036170 0.529621 0.054 Uiso 1 1 calc R U . . .
C12 C 0.6714(3) 0.1949(4) 0.57548(12) 0.0358(8) Uani 1 1 d . . . . .
H12 H 0.723377 0.265466 0.564474 0.043 Uiso 1 1 calc R U . . .
C13 C 0.6224(3) 0.4168(4) 0.69145(11) 0.0313(8) Uani 1 1 d . . . . .
C14 C 0.6984(4) 0.3233(4) 0.71880(12) 0.0399(9) Uani 1 1 d . . . . .
H14 H 0.744401 0.249492 0.706300 0.048 Uiso 1 1 calc R U . . .
C15 C 0.7069(4) 0.3380(5) 0.76446(12) 0.0512(11) Uani 1 1 d . . . . .
H15 H 0.758534 0.273865 0.783305 0.061 Uiso 1 1 calc R U . . .
C16 C 0.6412(4) 0.4442(6) 0.78231(13) 0.0606(13) Uani 1 1 d . . . . .
H16 H 0.649131 0.455747 0.813601 0.073 Uiso 1 1 calc R U . . .
C17 C 0.5637(5) 0.5350(6) 0.75542(14) 0.0654(14) Uani 1 1 d . . . . .
H17 H 0.516540 0.606789 0.768288 0.079 Uiso 1 1 calc R U . . .
C18 C 0.5537(4) 0.5227(5) 0.70993(12) 0.0459(10) Uani 1 1 d . . . . .
H18 H 0.500397 0.586065 0.691413 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7259(6) 0.8345(8) 0.7200(2) 0.0816(9) Uani 0.757(4) 1 d D U P A 1
H19A H 0.755629 0.732066 0.721864 0.122 Uiso 0.757(4) 1 calc R U P A 1
H19B H 0.660300 0.843756 0.695107 0.122 Uiso 0.757(4) 1 calc R U P A 1
H19C H 0.695152 0.860925 0.747651 0.122 Uiso 0.757(4) 1 calc R U P A 1
C20 C 0.8285(4) 0.9372(6) 0.71289(17) 0.0809(9) Uani 0.757(4) 1 d DG U P A 1
C21 C 0.8561(5) 0.9611(6) 0.67062(16) 0.0810(9) Uani 0.757(4) 1 d DG U P A 1
H21 H 0.810531 0.912719 0.646033 0.097 Uiso 0.757(4) 1 calc R U P A 1
C22 C 0.9498(5) 1.0554(6) 0.66408(15) 0.0812(9) Uani 0.757(4) 1 d DG U P A 1
H22 H 0.968809 1.071910 0.634973 0.097 Uiso 0.757(4) 1 calc R U P A 1
C23 C 1.0158(4) 1.1257(5) 0.69975(17) 0.0811(9) Uani 0.757(4) 1 d DG U P A 1
H23 H 1.080373 1.190729 0.695220 0.097 Uiso 0.757(4) 1 calc R U P A 1
C24 C 0.9882(5) 1.1018(6) 0.74199(16) 0.0811(9) Uani 0.757(4) 1 d DG U P A 1
H24 H 1.033796 1.150202 0.766569 0.097 Uiso 0.757(4) 1 calc R U P A 1
C25 C 0.8946(5) 1.0075(6) 0.74856(15) 0.0810(9) Uani 0.757(4) 1 d DG U P A 1
H25 H 0.875546 0.990970 0.777668 0.097 Uiso 0.757(4) 1 calc R U P A 1
C19A C 1.0417(17) 1.103(2) 0.6728(7) 0.0812(10) Uani 0.243(4) 1 d D U P A 2
H19D H 1.109197 1.138825 0.694369 0.122 Uiso 0.243(4) 1 calc R U P A 2
H19E H 1.005838 1.186802 0.655017 0.122 Uiso 0.243(4) 1 calc R U P A 2
H19F H 1.072009 1.029658 0.653290 0.122 Uiso 0.243(4) 1 calc R U P A 2
C23A C 0.7586(13) 0.9035(17) 0.7352(5) 0.0810(9) Uani 0.243(4) 1 d DG U P A 2
H23A H 0.694462 0.859177 0.748257 0.097 Uiso 0.243(4) 1 calc R U P A 2
C20A C 0.9453(13) 1.0322(18) 0.6973(5) 0.0810(9) Uani 0.243(4) 1 d DG U P A 2
C21A C 0.9384(14) 1.0527(18) 0.7418(5) 0.0811(9) Uani 0.243(4) 1 d DG U P A 2
H21A H 0.997858 1.111005 0.759387 0.097 Uiso 0.243(4) 1 calc R U P A 2
C22A C 0.8451(16) 0.9883(19) 0.7608(4) 0.0810(9) Uani 0.243(4) 1 d DG U P A 2
H22A H 0.840333 1.002403 0.791404 0.097 Uiso 0.243(4) 1 calc R U P A 2
C24A C 0.7655(14) 0.8830(17) 0.6906(5) 0.0810(9) Uani 0.243(4) 1 d DG U P A 2
H24A H 0.706077 0.824630 0.673001 0.097 Uiso 0.243(4) 1 calc R U P A 2
C25A C 0.8588(15) 0.9473(19) 0.6716(4) 0.0810(9) Uani 0.243(4) 1 d DG U P A 2
H25A H 0.863620 0.933295 0.640982 0.097 Uiso 0.243(4) 1 calc R U P A 2
C26 C 0.9420(7) 0.0047(12) 0.4750(4) 0.065(3) Uani 0.5 1 d DG . P B -1
C27 C 0.9236(10) 0.1225(11) 0.5027(5) 0.086(6) Uani 0.5 1 d G . P B -1
H27 H 0.856287 0.187112 0.495244 0.104 Uiso 0.5 1 calc R U P B -1
C28 C 1.0036(16) 0.1458(14) 0.5414(4) 0.106(6) Uani 0.5 1 d G . P B -1
H28 H 0.990986 0.226329 0.560360 0.128 Uiso 0.5 1 calc R U P B -1
C29 C 1.1021(14) 0.051(2) 0.5523(3) 0.113(9) Uani 0.5 1 d G . P B -1
H29 H 1.156737 0.067174 0.578749 0.136 Uiso 0.5 1 calc R U P B -1
C30 C 1.1205(7) -0.0666(16) 0.5246(5) 0.084(5) Uani 0.5 1 d G . P B -1
H30 H 1.187791 -0.131198 0.532022 0.101 Uiso 0.5 1 calc R U P B -1
C31 C 1.0405(9) -0.0899(10) 0.4859(4) 0.069(4) Uani 0.5 1 d G . P B -1
H31 H 1.053093 -0.170417 0.466905 0.083 Uiso 0.5 1 calc R U P B -1
C32 C 0.8561(17) -0.020(2) 0.4321(5) 0.110(7) Uani 0.5 1 d D . P B -1
H32A H 0.882506 -0.107537 0.416732 0.165 Uiso 0.5 1 calc R U P B -1
H32B H 0.773385 -0.036184 0.438927 0.165 Uiso 0.5 1 calc R U P B -1
H32C H 0.857261 0.067016 0.412918 0.165 Uiso 0.5 1 calc R U P B -1


_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 2.3826(10) . ?
Re1 Cl2 2.3641(9) . ?
Re1 Cl3 2.3812(10) . ?
Re1 O3 2.027(2) . ?
Re1 N1 1.809(3) . ?
Re1 N2 1.788(3) . ?
P1 O3 1.529(2) . ?
P1 C1 1.794(3) . ?
P1 C7 1.786(3) . ?
P1 C13 1.784(3) . ?
O1 N1 1.155(4) . ?
O2 N2 1.150(4) . ?
C1 C2 1.381(5) . ?
C1 C6 1.389(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.382(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.372(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.397(5) . ?
C7 C12 1.398(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.376(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.376(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 C18 1.389(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(5) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C20 1.505(7) . ?
C20 C21 1.380(2) . ?
C20 C25 1.378(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.379(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(2) . ?
C25 H25 0.9500 . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C19A C20A 1.526(10) . ?
C23A H23A 0.9500 . ?
C23A C22A 1.381(4) . ?
C23A C24A 1.382(4) . ?
C20A C21A 1.380(4) . ?
C20A C25A 1.382(4) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.381(4) . ?
C22A H22A 0.9500 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.381(4) . ?
C25A H25A 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C26 C32 1.524(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C29 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?

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 87.43(4) . . ?
Cl2 Re1 Cl3 86.66(4) . . ?
Cl3 Re1 Cl1 170.93(3) . . ?
O3 Re1 Cl1 84.89(7) . . ?
O3 Re1 Cl2 87.30(7) . . ?
O3 Re1 Cl3 87.97(7) . . ?
N1 Re1 Cl1 92.03(10) . . ?
N1 Re1 Cl2 178.25(9) . . ?
N1 Re1 Cl3 94.08(10) . . ?
N1 Re1 O3 94.32(11) . . ?
N2 Re1 Cl1 92.39(12) . . ?
N2 Re1 Cl2 90.92(10) . . ?
N2 Re1 Cl3 94.57(12) . . ?
N2 Re1 O3 176.81(13) . . ?
N2 Re1 N1 87.44(14) . . ?
O3 P1 C1 106.72(14) . . ?
O3 P1 C7 110.85(14) . . ?
O3 P1 C13 109.61(15) . . ?
C7 P1 C1 109.34(16) . . ?
C13 P1 C1 109.70(16) . . ?
C13 P1 C7 110.54(16) . . ?
P1 O3 Re1 143.85(14) . . ?
O1 N1 Re1 174.5(3) . . ?
O2 N2 Re1 177.8(4) . . ?
C2 C1 P1 119.4(3) . . ?
C2 C1 C6 119.1(3) . . ?
C6 C1 P1 121.5(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C2 C3 120.5(3) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(4) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C8 C7 P1 120.3(3) . . ?
C8 C7 C12 119.4(3) . . ?
C12 C7 P1 119.5(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.3(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 P1 122.1(3) . . ?
C14 C13 C18 119.8(3) . . ?
C18 C13 P1 117.9(3) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(4) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 C14 120.1(4) . . ?
C16 C15 H15 120.0 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.3(4) . . ?
C17 C18 H18 120.4 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
C21 C20 C19 119.9(5) . . ?
C25 C20 C19 120.1(4) . . ?
C25 C20 C21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C24 120.0 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20A C19A H19D 109.5 . . ?
C20A C19A H19E 109.5 . . ?
C20A C19A H19F 109.5 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C24A 120.0 . . ?
C24A C23A H23A 120.0 . . ?
C21A C20A C19A 124.1(14) . . ?
C21A C20A C25A 120.0 . . ?
C25A C20A C19A 115.8(14) . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C20A C25A H25A 120.0 . . ?
C24A C25A C20A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 C32 120.4(12) . . ?
C31 C26 C32 119.6(12) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C31 C30 H30 120.0 . . ?
C26 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?

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
P1 C1 C2 C3 178.7(3) . . . . ?
P1 C1 C6 C5 -178.9(4) . . . . ?
P1 C7 C8 C9 168.3(3) . . . . ?
P1 C7 C12 C11 -168.0(3) . . . . ?
P1 C13 C14 C15 174.7(3) . . . . ?
P1 C13 C18 C17 -175.0(4) . . . . ?
O3 P1 C1 C2 -19.0(3) . . . . ?
O3 P1 C1 C6 160.5(3) . . . . ?
O3 P1 C7 C8 -78.3(3) . . . . ?
O3 P1 C7 C12 91.4(3) . . . . ?
O3 P1 C13 C14 165.8(3) . . . . ?
O3 P1 C13 C18 -18.2(4) . . . . ?
C1 P1 O3 Re1 142.2(2) . . . . ?
C1 P1 C7 C8 164.3(3) . . . . ?
C1 P1 C7 C12 -25.9(3) . . . . ?
C1 P1 C13 C14 -77.3(3) . . . . ?
C1 P1 C13 C18 98.6(3) . . . . ?
C1 C2 C3 C4 0.0(6) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -1.3(7) . . . . ?
C4 C5 C6 C1 0.4(7) . . . . ?
C6 C1 C2 C3 -0.9(6) . . . . ?
C7 P1 O3 Re1 23.3(3) . . . . ?
C7 P1 C1 C2 100.9(3) . . . . ?
C7 P1 C1 C6 -79.6(3) . . . . ?
C7 P1 C13 C14 43.3(4) . . . . ?
C7 P1 C13 C18 -140.7(3) . . . . ?
C7 C8 C9 C10 -0.5(6) . . . . ?
C8 C7 C12 C11 1.9(5) . . . . ?
C8 C9 C10 C11 2.1(7) . . . . ?
C9 C10 C11 C12 -1.7(7) . . . . ?
C10 C11 C12 C7 -0.3(6) . . . . ?
C12 C7 C8 C9 -1.5(6) . . . . ?
C13 P1 O3 Re1 -99.0(3) . . . . ?
C13 P1 C1 C2 -137.7(3) . . . . ?
C13 P1 C1 C6 41.8(4) . . . . ?
C13 P1 C7 C8 43.5(3) . . . . ?
C13 P1 C7 C12 -146.8(3) . . . . ?
C13 C14 C15 C16 -0.3(7) . . . . ?
C14 C13 C18 C17 1.1(6) . . . . ?
C14 C15 C16 C17 1.8(8) . . . . ?
C15 C16 C17 C18 -1.9(8) . . . . ?
C16 C17 C18 C13 0.4(8) . . . . ?
C18 C13 C14 C15 -1.1(6) . . . . ?
C19 C20 C21 C22 179.8(5) . . . . ?
C19 C20 C25 C24 -179.8(5) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C19A C20A C21A C22A 177.5(17) . . . . ?
C19A C20A C25A C24A -177.7(16) . . . . ?
C23A C24A C25A C20A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C20A C25A C24A 0.0 . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C24A C23A C22A C21A 0.0 . . . . ?
C25A C20A C21A C22A 0.0 . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
C32 C26 C27 C28 -178.9(13) . . . . ?
C32 C26 C31 C30 178.9(13) . . . . ?

_olex2_date_sample_data_collection 2011-01-12
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.443
_oxdiff_exptl_absorpt_empirical_full_min 0.851
