# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_renphf_tbi
_database_code_depnum_ccdc_archive 'CCDC 2236802'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;


# start Validation Reply Form
_vrf_PLAT910_renphf_tbi          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: The data was collected with the automated data collection 
routine of the IPDS T2
;
# end Validation Reply Form

_audit_creation_date             2022-11-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C14.5 H14 Cl1.5 F0.5 N P0.5 Re0.5)'
_chemical_formula_sum            'C29 H28 Cl3 F N2 P Re'
_chemical_formula_weight         747.05
_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'
F F 0.0171 0.0103 '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'
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                   10.2945(6)
_cell_length_b                   14.5070(8)
_cell_length_c                   21.6560(12)
_cell_angle_alpha                70.369(4)
_cell_angle_beta                 83.840(5)
_cell_angle_gamma                89.494(5)
_cell_volume                     3027.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    23487
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.358
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.4635
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light blue'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25804
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.077
_diffrn_reflns_theta_min         3.345
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details      
;
 23 frames, detector distance = 120 mm
;
_diffrn_measurement_device       'STOE IPDS 2T'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9046
_reflns_number_total             11870
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.888
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         11870
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0235
_refine_ls_restrained_S_all      0.888
_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)+(0.0178P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0439
_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 Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
2.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C44(H44), C43(H43), C41(H41), C12(H12), C13(H13), C16(H16),
 C15(H15), C58(H58), C61(H61), C52(H52), C50(H50), C46(H46), C62(H62), C48(H48),
  C54(H54), C49(H49), C56(H56), C60(H60), C47(H47), C53(H53), C59(H59),
 C55(H55), C32(H32), C22(H22), C26(H26), C38(H38), C35(H35), C34(H34), C25(H25),
  C37(H37), C30(H30), C28(H28), C29(H29), C36(H36), C31(H31), C23(H23), C24(H24)
;
_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
Re2 Re 0.55432(2) 0.31706(2) 0.71929(2) 0.02305(4) Uani 1 1 d . . . . .
Re1 Re 0.88863(2) 0.75190(2) 0.79040(2) 0.02464(4) Uani 1 1 d . . . . .
Cl5 Cl 0.45866(8) 0.27718(6) 0.63539(4) 0.03176(19) Uani 1 1 d . . . . .
Cl4 Cl 0.69596(8) 0.17777(6) 0.73914(4) 0.0345(2) Uani 1 1 d . . . . .
P1 P 0.82130(8) 0.80359(7) 0.88592(4) 0.02678(19) Uani 1 1 d . . . . .
Cl3 Cl 0.97326(10) 0.69034(8) 0.70327(5) 0.0459(2) Uani 1 1 d . . . . .
P2 P 0.73546(8) 0.39885(6) 0.63654(4) 0.02511(19) Uani 1 1 d . . . . .
C2 C 0.6375(3) 0.3201(3) 0.80023(19) 0.0337(8) Uani 1 1 d . . . . .
C1 C 1.0039(3) 0.8719(3) 0.74203(17) 0.0316(8) Uani 1 1 d . . . . .
N10 N 0.7676(3) 0.8151(2) 0.74662(14) 0.0266(6) Uani 1 1 d . . . . .
Cl1 Cl 1.08350(8) 0.70128(7) 0.84297(5) 0.0404(2) Uani 1 1 d . . . . .
N1 N 1.0668(3) 0.9388(2) 0.70856(16) 0.0404(8) Uani 1 1 d . . . . .
N20 N 0.4865(2) 0.4272(2) 0.71497(13) 0.0248(6) Uani 1 1 d . . . . .
C8 C 0.8489(5) 0.3167(4) 0.9153(3) 0.0712(16) Uani 1 1 d . . . . .
H8A H 0.871403 0.301196 0.960459 0.107 Uiso 1 1 calc R U . . .
H8B H 0.902415 0.278434 0.893094 0.107 Uiso 1 1 calc R U . . .
H8C H 0.865554 0.386691 0.891170 0.107 Uiso 1 1 calc R U . . .
C10 C 0.6758(7) 0.1821(4) 0.9489(3) 0.092(2) Uani 1 1 d . . . . .
H10A H 0.693580 0.160877 0.995111 0.138 Uiso 1 1 calc R U . . .
H10B H 0.583684 0.168036 0.946864 0.138 Uiso 1 1 calc R U . . .
H10C H 0.731360 0.146775 0.925269 0.138 Uiso 1 1 calc R U . . .
N2 N 0.6753(3) 0.3158(2) 0.84896(16) 0.0403(8) Uani 1 1 d . . . . .
C40 C 0.3489(4) 0.5661(3) 0.6910(2) 0.0428(10) Uani 1 1 d . . . . .
H40 H 0.296621 0.536636 0.668748 0.051 Uiso 1 1 calc R U . . .
C39 C 0.4557(3) 0.5179(2) 0.71926(16) 0.0259(7) Uani 1 1 d . . . . .
C44 C 0.5342(4) 0.5623(3) 0.7508(2) 0.0367(9) Uani 1 1 d . . . . .
H44 H 0.607716 0.529797 0.770337 0.044 Uiso 1 1 calc R U . . .
C42 C 0.3977(4) 0.6984(3) 0.7254(2) 0.0402(9) Uani 1 1 d . . . . .
C43 C 0.5037(4) 0.6533(3) 0.7532(2) 0.0456(10) Uani 1 1 d . . . . .
H43 H 0.556320 0.684554 0.774211 0.055 Uiso 1 1 calc R U . . .
C41 C 0.3184(4) 0.6567(3) 0.6951(2) 0.0493(11) Uani 1 1 d . . . . .
H41 H 0.243651 0.689445 0.677100 0.059 Uiso 1 1 calc R U . . .
F2 F 0.3701(3) 0.78902(18) 0.72708(14) 0.0614(7) Uani 1 1 d . . . . .
Cl2 Cl 0.78623(9) 0.59286(6) 0.84353(5) 0.0391(2) Uani 1 1 d . . . . .
C11 C 0.6981(3) 0.8775(3) 0.69839(17) 0.0291(8) Uani 1 1 d . . . . .
C12 C 0.6852(4) 0.8528(3) 0.6429(2) 0.0491(11) Uani 1 1 d . . . . .
H12 H 0.717525 0.792851 0.639693 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6244(5) 0.9170(4) 0.5921(2) 0.0621(14) Uani 1 1 d . . . . .
H13 H 0.614873 0.902225 0.553243 0.075 Uiso 1 1 calc R U . . .
C14 C 0.5785(4) 1.0018(3) 0.5991(2) 0.0462(11) Uani 1 1 d . . . . .
C16 C 0.6478(4) 0.9627(3) 0.70508(19) 0.0360(9) Uani 1 1 d . . . . .
H16 H 0.654869 0.977685 0.744092 0.043 Uiso 1 1 calc R U . . .
C15 C 0.5865(4) 1.0263(3) 0.6536(2) 0.0417(10) Uani 1 1 d . . . . .
H15 H 0.551206 1.085522 0.656746 0.050 Uiso 1 1 calc R U . . .
Cl6 Cl 0.38788(9) 0.20877(7) 0.79556(5) 0.0378(2) Uani 1 1 d . . . . .
C7 C 0.7047(5) 0.2915(3) 0.91715(19) 0.0506(12) Uani 1 1 d . . . . .
C57 C 0.6994(3) 0.5264(2) 0.59559(16) 0.0269(7) Uani 1 1 d . . . . .
C58 C 0.7873(4) 0.6034(3) 0.58538(19) 0.0356(9) Uani 1 1 d . . . . .
H58 H 0.867186 0.591768 0.604594 0.043 Uiso 1 1 calc R U . . .
C61 C 0.5529(4) 0.6392(3) 0.53042(19) 0.0420(10) Uani 1 1 d . . . . .
H61 H 0.471584 0.651765 0.512591 0.050 Uiso 1 1 calc R U . . .
C51 C 0.8900(3) 0.3961(3) 0.67040(18) 0.0301(8) Uani 1 1 d . . . . .
C52 C 0.9946(3) 0.3432(3) 0.6548(2) 0.0417(10) Uani 1 1 d . . . . .
H52 H 0.990066 0.314103 0.621805 0.050 Uiso 1 1 calc R U . . .
C50 C 0.7674(4) 0.2592(3) 0.57181(19) 0.0365(9) Uani 1 1 d . . . . .
H50 H 0.735269 0.212011 0.612948 0.044 Uiso 1 1 calc R U . . .
C46 C 0.8208(4) 0.4250(3) 0.50424(19) 0.0404(9) Uani 1 1 d . . . . .
H46 H 0.825267 0.492668 0.498831 0.048 Uiso 1 1 calc R U . . .
C62 C 0.5811(3) 0.5448(3) 0.56766(18) 0.0343(8) Uani 1 1 d . . . . .
H62 H 0.520432 0.492480 0.574289 0.041 Uiso 1 1 calc R U . . .
C45 C 0.7758(3) 0.3573(3) 0.56544(17) 0.0295(8) Uani 1 1 d . . . . .
C48 C 0.8529(4) 0.2977(4) 0.4577(2) 0.0497(11) Uani 1 1 d . . . . .
H48 H 0.880475 0.277119 0.421203 0.060 Uiso 1 1 calc R U . . .
C54 C 1.1139(4) 0.3768(3) 0.7342(2) 0.0523(12) Uani 1 1 d . . . . .
H54 H 1.189324 0.368429 0.757002 0.063 Uiso 1 1 calc R U . . .
C49 C 0.8062(4) 0.2297(3) 0.5177(2) 0.0459(10) Uani 1 1 d . . . . .
H49 H 0.800436 0.162402 0.522229 0.055 Uiso 1 1 calc R U . . .
C56 C 0.9016(3) 0.4409(3) 0.71711(19) 0.0369(9) Uani 1 1 d . . . . .
H56 H 0.831607 0.477763 0.727989 0.044 Uiso 1 1 calc R U . . .
C60 C 0.6412(4) 0.7151(3) 0.5190(2) 0.0466(11) Uani 1 1 d . . . . .
H60 H 0.622345 0.779250 0.491955 0.056 Uiso 1 1 calc R U . . .
C47 C 0.8592(4) 0.3942(4) 0.4511(2) 0.0485(11) Uani 1 1 d . . . . .
H47 H 0.890143 0.441060 0.409600 0.058 Uiso 1 1 calc R U . . .
C53 C 1.1053(4) 0.3332(3) 0.6876(3) 0.0527(12) Uani 1 1 d . . . . .
H53 H 1.175581 0.295838 0.677596 0.063 Uiso 1 1 calc R U . . .
C59 C 0.7579(4) 0.6979(3) 0.5468(2) 0.0443(10) Uani 1 1 d . . . . .
H59 H 0.818148 0.750675 0.539636 0.053 Uiso 1 1 calc R U . . .
C55 C 1.0144(4) 0.4323(3) 0.7480(2) 0.0472(11) Uani 1 1 d . . . . .
H55 H 1.022589 0.464992 0.778753 0.057 Uiso 1 1 calc R U . . .
C9 C 0.6176(6) 0.3530(4) 0.9482(2) 0.0726(15) Uani 1 1 d . . . . .
H9A H 0.634713 0.338609 0.994153 0.109 Uiso 1 1 calc R U . . .
H9B H 0.636252 0.422583 0.923645 0.109 Uiso 1 1 calc R U . . .
H9C H 0.525725 0.337330 0.946996 0.109 Uiso 1 1 calc R U . . .
C32 C 0.8652(4) 0.6225(3) 0.98245(19) 0.0411(9) Uani 1 1 d . . . . .
H32 H 0.906252 0.603307 0.947409 0.049 Uiso 1 1 calc R U . . .
C27 C 0.8174(3) 0.7160(3) 0.96970(17) 0.0311(8) Uani 1 1 d . . . . .
C22 C 0.9095(4) 0.9987(3) 0.8353(2) 0.0397(9) Uani 1 1 d . . . . .
H22 H 0.853530 1.004767 0.802054 0.048 Uiso 1 1 calc R U . . .
C33 C 0.6515(3) 0.8418(3) 0.88274(17) 0.0316(8) Uani 1 1 d . . . . .
C26 C 1.0027(4) 0.9019(3) 0.9327(2) 0.0410(9) Uani 1 1 d . . . . .
H26 H 1.009914 0.841825 0.967452 0.049 Uiso 1 1 calc R U . . .
C38 C 0.5619(3) 0.7753(3) 0.87660(19) 0.0412(10) Uani 1 1 d . . . . .
H38 H 0.589103 0.712217 0.877477 0.049 Uiso 1 1 calc R U . . .
C35 C 0.4783(5) 0.9565(4) 0.8753(2) 0.0700(17) Uani 1 1 d . . . . .
H35 H 0.449364 1.019126 0.874710 0.084 Uiso 1 1 calc R U . . .
C21 C 0.9165(3) 0.9084(3) 0.88534(18) 0.0324(8) Uani 1 1 d . . . . .
C34 C 0.6091(4) 0.9323(3) 0.8835(2) 0.0482(11) Uani 1 1 d . . . . .
H34 H 0.668126 0.977633 0.889636 0.058 Uiso 1 1 calc R U . . .
C25 C 1.0772(4) 0.9835(4) 0.9286(3) 0.0550(12) Uani 1 1 d . . . . .
H25 H 1.136291 0.978118 0.960384 0.066 Uiso 1 1 calc R U . . .
C37 C 0.4329(4) 0.8005(4) 0.8692(2) 0.0572(13) Uani 1 1 d . . . . .
H37 H 0.372228 0.754612 0.864957 0.069 Uiso 1 1 calc R U . . .
C30 C 0.7967(4) 0.5845(4) 1.0979(2) 0.0516(12) Uani 1 1 d . . . . .
H30 H 0.790425 0.539904 1.141863 0.062 Uiso 1 1 calc R U . . .
C28 C 0.7591(4) 0.7420(3) 1.0218(2) 0.0450(10) Uani 1 1 d . . . . .
H28 H 0.725161 0.805607 1.013570 0.054 Uiso 1 1 calc R U . . .
C29 C 0.7494(4) 0.6769(4) 1.0856(2) 0.0530(12) Uani 1 1 d . . . . .
H29 H 0.710093 0.696124 1.120939 0.064 Uiso 1 1 calc R U . . .
C36 C 0.3924(5) 0.8908(5) 0.8680(2) 0.0669(16) Uani 1 1 d . . . . .
H36 H 0.304233 0.908030 0.862115 0.080 Uiso 1 1 calc R U . . .
C31 C 0.8527(4) 0.5565(3) 1.0471(2) 0.0519(12) Uani 1 1 d . . . . .
H31 H 0.883339 0.491922 1.055717 0.062 Uiso 1 1 calc R U . . .
C23 C 0.9828(4) 1.0793(3) 0.8334(2) 0.0504(11) Uani 1 1 d . . . . .
H23 H 0.974650 1.140530 0.799839 0.061 Uiso 1 1 calc R U . . .
C24 C 1.0674(4) 1.0714(4) 0.8799(3) 0.0568(12) Uani 1 1 d . . . . .
H24 H 1.118527 1.126628 0.878047 0.068 Uiso 1 1 calc R U . . .
C18 C 1.2106(6) 0.9849(4) 0.6076(3) 0.0878(19) Uani 1 1 d . . . . .
H18A H 1.265303 1.037971 0.575235 0.132 Uiso 1 1 calc R U . . .
H18B H 1.264846 0.928890 0.626732 0.132 Uiso 1 1 calc R U . . .
H18C H 1.142695 0.965168 0.585718 0.132 Uiso 1 1 calc R U . . .
C17 C 1.1465(5) 1.0205(3) 0.6622(2) 0.0532(12) Uani 1 1 d . . . . .
C19 C 1.2481(5) 1.0459(4) 0.7003(3) 0.0868(19) Uani 1 1 d . . . . .
H19A H 1.303973 1.100814 0.670803 0.130 Uiso 1 1 calc R U . . .
H19B H 1.204107 1.064434 0.736708 0.130 Uiso 1 1 calc R U . . .
H19C H 1.301828 0.988995 0.718132 0.130 Uiso 1 1 calc R U . . .
C20 C 1.0547(6) 1.1029(4) 0.6366(3) 0.092(2) Uani 1 1 d . . . . .
H20A H 1.104102 1.159741 0.605094 0.138 Uiso 1 1 calc R U . . .
H20B H 0.988297 1.081655 0.614621 0.138 Uiso 1 1 calc R U . . .
H20C H 1.011931 1.120675 0.673525 0.138 Uiso 1 1 calc R U . . .
F1 F 0.5213(3) 1.0647(2) 0.54838(13) 0.0707(8) Uani 1 1 d . . . . .


_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
Re2 Cl5 2.3887(9) . ?
Re2 Cl4 2.4276(8) . ?
Re2 P2 2.4473(9) . ?
Re2 C2 2.045(4) . ?
Re2 N20 1.715(3) . ?
Re2 Cl6 2.4144(9) . ?
Re1 P1 2.4593(9) . ?
Re1 Cl3 2.4252(10) . ?
Re1 C1 2.020(4) . ?
Re1 N10 1.715(3) . ?
Re1 Cl1 2.4005(9) . ?
Re1 Cl2 2.3994(9) . ?
P1 C27 1.829(3) . ?
P1 C33 1.830(3) . ?
P1 C21 1.812(4) . ?
P2 C57 1.818(3) . ?
P2 C51 1.816(3) . ?
P2 C45 1.841(4) . ?
C2 N2 1.146(5) . ?
C1 N1 1.151(5) . ?
N10 C11 1.391(4) . ?
N1 C17 1.458(5) . ?
N20 C39 1.382(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C7 1.525(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C7 1.521(7) . ?
N2 C7 1.463(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.384(5) . ?
C40 C41 1.379(6) . ?
C39 C44 1.399(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.370(5) . ?
C42 C43 1.358(5) . ?
C42 C41 1.362(6) . ?
C42 F2 1.354(4) . ?
C43 H43 0.9500 . ?
C41 H41 0.9500 . ?
C11 C12 1.384(5) . ?
C11 C16 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.365(6) . ?
C14 C15 1.353(6) . ?
C14 F1 1.357(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(5) . ?
C15 H15 0.9500 . ?
C7 C9 1.520(7) . ?
C57 C58 1.386(5) . ?
C57 C62 1.401(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.395(5) . ?
C61 H61 0.9500 . ?
C61 C62 1.383(5) . ?
C61 C60 1.373(6) . ?
C51 C52 1.394(5) . ?
C51 C56 1.389(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C50 H50 0.9500 . ?
C50 C45 1.386(5) . ?
C50 C49 1.395(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.392(5) . ?
C46 C47 1.388(6) . ?
C62 H62 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.380(6) . ?
C48 C47 1.360(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.370(7) . ?
C54 C55 1.367(6) . ?
C49 H49 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.385(5) . ?
C60 H60 0.9500 . ?
C60 C59 1.385(6) . ?
C47 H47 0.9500 . ?
C53 H53 0.9500 . ?
C59 H59 0.9500 . ?
C55 H55 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C27 1.387(5) . ?
C32 C31 1.398(5) . ?
C27 C28 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.399(5) . ?
C22 C23 1.385(6) . ?
C33 C38 1.389(6) . ?
C33 C34 1.384(5) . ?
C26 H26 0.9500 . ?
C26 C21 1.406(5) . ?
C26 C25 1.389(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.386(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.404(6) . ?
C35 C36 1.363(8) . ?
C34 H34 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.366(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.364(8) . ?
C30 H30 0.9500 . ?
C30 C29 1.371(6) . ?
C30 C31 1.368(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(6) . ?
C29 H29 0.9500 . ?
C36 H36 0.9500 . ?
C31 H31 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.375(6) . ?
C24 H24 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.529(7) . ?
C17 C19 1.520(7) . ?
C17 C20 1.508(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
Cl5 Re2 Cl4 92.15(3) . . ?
Cl5 Re2 P2 88.41(3) . . ?
Cl5 Re2 Cl6 85.87(3) . . ?
Cl4 Re2 P2 82.98(3) . . ?
C2 Re2 Cl5 167.96(10) . . ?
C2 Re2 Cl4 78.03(10) . . ?
C2 Re2 P2 97.17(10) . . ?
C2 Re2 Cl6 86.80(10) . . ?
N20 Re2 Cl5 102.51(9) . . ?
N20 Re2 Cl4 164.18(9) . . ?
N20 Re2 P2 91.42(9) . . ?
N20 Re2 C2 88.06(13) . . ?
N20 Re2 Cl6 99.06(9) . . ?
Cl6 Re2 Cl4 87.77(3) . . ?
Cl6 Re2 P2 168.93(3) . . ?
Cl3 Re1 P1 173.65(3) . . ?
C1 Re1 P1 94.61(11) . . ?
C1 Re1 Cl3 86.12(11) . . ?
C1 Re1 Cl1 80.79(9) . . ?
C1 Re1 Cl2 169.35(10) . . ?
N10 Re1 P1 93.14(10) . . ?
N10 Re1 Cl3 93.21(10) . . ?
N10 Re1 C1 85.96(13) . . ?
N10 Re1 Cl1 166.29(10) . . ?
N10 Re1 Cl2 101.69(10) . . ?
Cl1 Re1 P1 84.47(3) . . ?
Cl1 Re1 Cl3 89.43(4) . . ?
Cl2 Re1 P1 92.38(3) . . ?
Cl2 Re1 Cl3 86.06(4) . . ?
Cl2 Re1 Cl1 91.91(3) . . ?
C27 P1 Re1 120.24(13) . . ?
C27 P1 C33 102.30(16) . . ?
C33 P1 Re1 108.86(12) . . ?
C21 P1 Re1 112.48(13) . . ?
C21 P1 C27 105.46(17) . . ?
C21 P1 C33 106.29(17) . . ?
C57 P2 Re2 110.33(11) . . ?
C57 P2 C45 101.22(16) . . ?
C51 P2 Re2 113.58(12) . . ?
C51 P2 C57 107.66(16) . . ?
C51 P2 C45 104.03(16) . . ?
C45 P2 Re2 118.86(12) . . ?
N2 C2 Re2 173.8(3) . . ?
N1 C1 Re1 172.9(3) . . ?
C11 N10 Re1 164.4(3) . . ?
C1 N1 C17 175.7(4) . . ?
C39 N20 Re2 166.7(2) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
C2 N2 C7 167.6(4) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C41 C40 C39 120.1(4) . . ?
N20 C39 C40 120.0(3) . . ?
N20 C39 C44 120.1(3) . . ?
C40 C39 C44 119.8(3) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 C39 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C43 C42 C41 122.7(4) . . ?
F2 C42 C43 119.0(4) . . ?
F2 C42 C41 118.3(3) . . ?
C44 C43 H43 120.2 . . ?
C42 C43 C44 119.6(4) . . ?
C42 C43 H43 120.2 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.6(4) . . ?
C42 C41 H41 120.7 . . ?
C12 C11 N10 117.7(3) . . ?
C16 C11 N10 120.8(3) . . ?
C16 C11 C12 121.5(3) . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.9(4) . . ?
C13 C12 H12 120.6 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.5(4) . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 123.7(4) . . ?
C15 C14 F1 118.5(4) . . ?
F1 C14 C13 117.8(4) . . ?
C11 C16 H16 120.6 . . ?
C11 C16 C15 118.8(4) . . ?
C15 C16 H16 120.6 . . ?
C14 C15 C16 118.5(4) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C10 C7 C8 111.6(4) . . ?
N2 C7 C8 107.7(4) . . ?
N2 C7 C10 105.3(4) . . ?
N2 C7 C9 107.2(4) . . ?
C9 C7 C8 111.3(4) . . ?
C9 C7 C10 113.3(4) . . ?
C58 C57 P2 123.5(3) . . ?
C58 C57 C62 119.5(3) . . ?
C62 C57 P2 116.7(3) . . ?
C57 C58 H58 120.1 . . ?
C57 C58 C59 119.8(4) . . ?
C59 C58 H58 120.1 . . ?
C62 C61 H61 119.7 . . ?
C60 C61 H61 119.7 . . ?
C60 C61 C62 120.7(4) . . ?
C52 C51 P2 121.6(3) . . ?
C56 C51 P2 119.5(3) . . ?
C56 C51 C52 118.6(3) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.9(4) . . ?
C53 C52 H52 120.0 . . ?
C45 C50 H50 120.0 . . ?
C45 C50 C49 119.9(4) . . ?
C49 C50 H50 120.0 . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C47 C46 C45 120.4(4) . . ?
C57 C62 H62 120.1 . . ?
C61 C62 C57 119.8(4) . . ?
C61 C62 H62 120.1 . . ?
C50 C45 P2 121.5(3) . . ?
C50 C45 C46 118.8(4) . . ?
C46 C45 P2 119.6(3) . . ?
C49 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.6(4) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C55 C54 C53 120.2(4) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.5(4) . . ?
C48 C49 H49 119.7 . . ?
C51 C56 H56 119.7 . . ?
C55 C56 C51 120.6(4) . . ?
C55 C56 H56 119.7 . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0(4) . . ?
C59 C60 H60 120.0 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.7(4) . . ?
C48 C47 H47 119.6 . . ?
C52 C53 H53 119.8 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.8 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 C58 120.2(4) . . ?
C60 C59 H59 119.9 . . ?
C54 C55 C56 120.1(4) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
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 . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 119.7(4) . . ?
C31 C32 H32 120.1 . . ?
C32 C27 P1 122.2(3) . . ?
C28 C27 P1 118.9(3) . . ?
C28 C27 C32 118.8(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C23 C22 C21 121.0(4) . . ?
C38 C33 P1 116.3(3) . . ?
C34 C33 P1 124.6(3) . . ?
C34 C33 C38 119.0(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C25 C26 C21 119.9(4) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 C33 120.4(4) . . ?
C37 C38 H38 119.8 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C36 C35 C34 120.5(5) . . ?
C22 C21 P1 120.1(3) . . ?
C22 C21 C26 117.7(4) . . ?
C26 C21 P1 122.2(3) . . ?
C33 C34 C35 119.6(5) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C26 C25 H25 119.3 . . ?
C24 C25 C26 121.4(4) . . ?
C24 C25 H25 119.3 . . ?
C38 C37 H37 119.8 . . ?
C36 C37 C38 120.4(5) . . ?
C36 C37 H37 119.8 . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C31 C30 C29 120.1(4) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(4) . . ?
C29 C28 H28 119.5 . . ?
C30 C29 C28 120.0(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C35 C36 C37 120.2(4) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C31 H31 119.8 . . ?
C30 C31 C32 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(4) . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 119.5(4) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
N1 C17 C18 106.9(4) . . ?
N1 C17 C19 106.9(4) . . ?
N1 C17 C20 106.5(4) . . ?
C19 C17 C18 111.3(5) . . ?
C20 C17 C18 112.2(5) . . ?
C20 C17 C19 112.6(5) . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Re2 P2 C57 C58 132.9(3) . . . . ?
Re2 P2 C57 C62 -53.6(3) . . . . ?
Re2 P2 C51 C52 113.0(3) . . . . ?
Re2 P2 C51 C56 -61.7(3) . . . . ?
Re2 P2 C45 C50 -37.0(3) . . . . ?
Re2 P2 C45 C46 145.5(2) . . . . ?
Re2 N20 C39 C40 178.3(9) . . . . ?
Re2 N20 C39 C44 -0.2(13) . . . . ?
Re1 P1 C27 C32 7.3(4) . . . . ?
Re1 P1 C27 C28 -169.4(3) . . . . ?
Re1 P1 C33 C38 52.9(3) . . . . ?
Re1 P1 C33 C34 -124.6(3) . . . . ?
Re1 P1 C21 C22 64.7(3) . . . . ?
Re1 P1 C21 C26 -112.9(3) . . . . ?
Re1 N10 C11 C12 73.0(11) . . . . ?
Re1 N10 C11 C16 -104.9(10) . . . . ?
Cl5 Re2 N20 C39 -161.5(11) . . . . ?
Cl4 Re2 N20 C39 -4.0(14) . . . . ?
P1 Re1 N10 C11 125.3(10) . . . . ?
P1 C27 C28 C29 177.5(3) . . . . ?
P1 C33 C38 C37 -175.5(3) . . . . ?
P1 C33 C34 C35 174.6(3) . . . . ?
Cl3 Re1 N10 C11 -55.0(10) . . . . ?
P2 Re2 N20 C39 -72.8(11) . . . . ?
P2 C57 C58 C59 172.5(3) . . . . ?
P2 C57 C62 C61 -173.9(3) . . . . ?
P2 C51 C52 C53 -172.3(3) . . . . ?
P2 C51 C56 C55 174.2(3) . . . . ?
C2 Re2 N20 C39 24.3(11) . . . . ?
C2 N2 C7 C8 144.5(18) . . . . ?
C2 N2 C7 C10 25(2) . . . . ?
C2 N2 C7 C9 -95.6(19) . . . . ?
C1 Re1 N10 C11 30.9(10) . . . . ?
N10 C11 C12 C13 -175.6(4) . . . . ?
N10 C11 C16 C15 175.7(3) . . . . ?
Cl1 Re1 N10 C11 45.8(12) . . . . ?
N20 C39 C44 C43 178.5(4) . . . . ?
C40 C39 C44 C43 0.0(6) . . . . ?
C39 C40 C41 C42 2.1(7) . . . . ?
C39 C44 C43 C42 0.4(6) . . . . ?
C43 C42 C41 C40 -1.6(7) . . . . ?
C41 C40 C39 N20 -179.8(4) . . . . ?
C41 C40 C39 C44 -1.3(6) . . . . ?
C41 C42 C43 C44 0.4(7) . . . . ?
F2 C42 C43 C44 -178.8(4) . . . . ?
F2 C42 C41 C40 177.5(4) . . . . ?
Cl2 Re1 N10 C11 -141.6(10) . . . . ?
C11 C12 C13 C14 -0.6(8) . . . . ?
C11 C16 C15 C14 0.1(6) . . . . ?
C12 C11 C16 C15 -2.1(6) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C12 C13 C14 F1 178.8(4) . . . . ?
C13 C14 C15 C16 1.6(7) . . . . ?
C16 C11 C12 C13 2.3(7) . . . . ?
Cl6 Re2 N20 C39 110.7(11) . . . . ?
C57 P2 C51 C52 -124.6(3) . . . . ?
C57 P2 C51 C56 60.8(3) . . . . ?
C57 P2 C45 C50 -157.9(3) . . . . ?
C57 P2 C45 C46 24.6(3) . . . . ?
C57 C58 C59 C60 0.2(6) . . . . ?
C58 C57 C62 C61 -0.2(6) . . . . ?
C61 C60 C59 C58 1.4(7) . . . . ?
C51 P2 C57 C58 8.4(4) . . . . ?
C51 P2 C57 C62 -178.1(3) . . . . ?
C51 P2 C45 C50 90.5(3) . . . . ?
C51 P2 C45 C46 -87.0(3) . . . . ?
C51 C52 C53 C54 -1.5(6) . . . . ?
C51 C56 C55 C54 -2.1(6) . . . . ?
C52 C51 C56 C55 -0.6(5) . . . . ?
C62 C57 C58 C59 -0.8(6) . . . . ?
C62 C61 C60 C59 -2.4(7) . . . . ?
C45 P2 C57 C58 -100.4(3) . . . . ?
C45 P2 C57 C62 73.1(3) . . . . ?
C45 P2 C51 C52 -17.7(3) . . . . ?
C45 P2 C51 C56 167.6(3) . . . . ?
C45 C50 C49 C48 -0.1(6) . . . . ?
C45 C46 C47 C48 0.3(6) . . . . ?
C49 C50 C45 P2 -176.2(3) . . . . ?
C49 C50 C45 C46 1.3(5) . . . . ?
C49 C48 C47 C46 0.9(6) . . . . ?
C56 C51 C52 C53 2.4(6) . . . . ?
C60 C61 C62 C57 1.8(6) . . . . ?
C47 C46 C45 P2 176.1(3) . . . . ?
C47 C46 C45 C50 -1.4(5) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C53 C54 C55 C56 3.1(6) . . . . ?
C55 C54 C53 C52 -1.3(7) . . . . ?
C32 C27 C28 C29 0.7(6) . . . . ?
C27 P1 C33 C38 -75.4(3) . . . . ?
C27 P1 C33 C34 107.2(3) . . . . ?
C27 P1 C21 C22 -162.5(3) . . . . ?
C27 P1 C21 C26 19.9(4) . . . . ?
C27 C32 C31 C30 -1.7(7) . . . . ?
C27 C28 C29 C30 -0.8(7) . . . . ?
C22 C23 C24 C25 -1.0(7) . . . . ?
C33 P1 C27 C32 128.0(3) . . . . ?
C33 P1 C27 C28 -48.7(4) . . . . ?
C33 P1 C21 C22 -54.4(3) . . . . ?
C33 P1 C21 C26 128.0(3) . . . . ?
C33 C38 C37 C36 -0.1(6) . . . . ?
C26 C25 C24 C23 -0.6(7) . . . . ?
C38 C33 C34 C35 -2.8(6) . . . . ?
C38 C37 C36 C35 -1.2(7) . . . . ?
C21 P1 C27 C32 -121.0(3) . . . . ?
C21 P1 C27 C28 62.3(3) . . . . ?
C21 P1 C33 C38 174.3(3) . . . . ?
C21 P1 C33 C34 -3.2(4) . . . . ?
C21 C22 C23 C24 2.0(7) . . . . ?
C21 C26 C25 C24 1.1(7) . . . . ?
C34 C33 C38 C37 2.1(6) . . . . ?
C34 C35 C36 C37 0.5(7) . . . . ?
C25 C26 C21 P1 177.5(3) . . . . ?
C25 C26 C21 C22 -0.1(6) . . . . ?
C29 C30 C31 C32 1.6(7) . . . . ?
C36 C35 C34 C33 1.5(7) . . . . ?
C31 C32 C27 P1 -176.2(3) . . . . ?
C31 C32 C27 C28 0.5(6) . . . . ?
C31 C30 C29 C28 -0.4(7) . . . . ?
C23 C22 C21 P1 -179.1(3) . . . . ?
C23 C22 C21 C26 -1.4(6) . . . . ?
F1 C14 C15 C16 -178.6(4) . . . . ?

_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_renphf_mes2
_database_code_depnum_ccdc_archive 'CCDC 2236807'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-03-03 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_renphf_mes2         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 27 Note
RESPONSE: This is due to the large cell and the automated 
data collection routine of the IPDS 2
;
# end Validation Reply Form
_audit_creation_date             2023-03-02
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C56 H54 Cl3 F N3 Re, 1.5[C7H8]'
_chemical_formula_sum            'C66.50 H66 Cl3 F N3 Re'
_chemical_formula_weight         1218.77
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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                   12.5541(7)
_cell_length_b                   13.5237(7)
_cell_length_c                   20.8711(12)
_cell_angle_alpha                77.386(4)
_cell_angle_beta                 86.283(4)
_cell_angle_gamma                64.117(4)
_cell_volume                     3109.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31084
_cell_measurement_temperature    200.0
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.676
_shelx_estimated_absorpt_T_min   0.568
_exptl_absorpt_coefficient_mu    2.126
_exptl_absorpt_correction_T_max  0.9343
_exptl_absorpt_correction_T_min  0.4302
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'P. Coppens in "Crystallographic Computing" ed F.R Ahmed, S.R. Hall  and C.P.Huber, Copenhagen, Munksgaard, (1979) pp 255-270'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1242
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25031
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.336
_diffrn_ambient_temperature      200.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10273
_reflns_number_total             12158
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE RED'
_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    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.199
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     578
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      0.961
_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)+(0.0513P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0901
_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 Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C54(H54A,H54B,H54C), C30(H30A,H30B,H30C), C29(H29A,H29B,
 H29C), C37(H37A,H37B,H37C), C63(H63A,H63B,H63C), C53(H53A,H53B,H53C), C28(H28A,
 H28B,H28C), C61(H61A,H61B,H61C), C62(H62A,H62B,H62C), C38(H38A,H38B,H38C)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C12(H12), C50(H50), C16(H16), C33(H33), C13(H13), C35(H35), C26(H26),
 C48(H48), C19(H19), C42(H42), C15(H15), C21(H21), C44(H44), C20(H20), C57(H57),
  C43(H43), C59(H59)
2.c Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.35379(2) 0.44814(2) 0.68012(2) 0.03583(6) Uani 1 1 d . . . . .
Cl1 Cl 0.30272(10) 0.48999(11) 0.78706(6) 0.0601(3) Uani 1 1 d . . . . .
Cl2 Cl 0.28029(12) 0.64473(10) 0.63457(8) 0.0694(3) Uani 1 1 d . . . . .
Cl3 Cl 0.54203(10) 0.44573(12) 0.69233(8) 0.0744(4) Uani 1 1 d . . . . .
N10 N 0.3770(3) 0.3954(3) 0.60971(16) 0.0411(7) Uani 1 1 d . . . . .
N2 N 0.4690(3) 0.2026(3) 0.77087(17) 0.0449(8) Uani 1 1 d . . . . .
F1 F 0.4311(4) 0.1928(4) 0.40392(18) 0.1067(13) Uani 1 1 d . . . . .
N1 N 0.0835(3) 0.4906(3) 0.68325(16) 0.0396(7) Uani 1 1 d . . . . .
C2 C 0.4237(3) 0.2895(4) 0.73632(19) 0.0395(8) Uani 1 1 d . . . . .
C11 C 0.3873(3) 0.3469(4) 0.55737(19) 0.0417(9) Uani 1 1 d . . . . .
C17 C -0.0371(3) 0.5194(4) 0.6892(2) 0.0427(9) Uani 1 1 d . . . . .
C41 C 0.6519(4) 0.0367(4) 0.7794(2) 0.0498(10) Uani 1 1 d . . . . .
C36 C -0.0068(4) 0.6687(4) 0.7902(2) 0.0499(10) Uani 1 1 d . . . . .
C1 C 0.1814(3) 0.4721(3) 0.68176(19) 0.0389(8) Uani 1 1 d . . . . .
C40 C 0.5466(4) 0.0987(4) 0.8079(2) 0.0463(9) Uani 1 1 d . . . . .
C46 C 0.6840(4) 0.0793(3) 0.7121(2) 0.0456(9) Uani 1 1 d . . . . .
C31 C -0.0550(3) 0.6903(3) 0.7273(2) 0.0459(10) Uani 1 1 d . . . . .
C5 C 0.0617(5) 0.2281(5) 0.5718(3) 0.0616(13) Uani 1 1 d . . . . .
H5 H 0.056479 0.220805 0.528001 0.074 Uiso 1 1 calc R U . . .
C23 C -0.0018(4) 0.3410(4) 0.6532(2) 0.0478(10) Uani 1 1 d . . . . .
C12 C 0.4601(4) 0.3609(4) 0.5062(2) 0.0524(11) Uani 1 1 d . . . . .
H12 H 0.500356 0.405837 0.507385 0.063 Uiso 1 1 calc R U . . .
C51 C 0.7586(4) 0.1329(4) 0.7051(2) 0.0539(11) Uani 1 1 d . . . . .
C50 C 0.7949(4) 0.1627(4) 0.6426(2) 0.0572(11) Uani 1 1 d . . . . .
H50 H 0.846327 0.198463 0.637336 0.069 Uiso 1 1 calc R U . . .
C47 C 0.6420(4) 0.0619(4) 0.6577(2) 0.0507(10) Uani 1 1 d . . . . .
C27 C 0.0785(4) 0.2501(4) 0.6984(2) 0.0533(11) Uani 1 1 d . . . . .
C16 C 0.3274(5) 0.2822(5) 0.5553(2) 0.0627(13) Uani 1 1 d . . . . .
H16 H 0.277183 0.272837 0.589738 0.075 Uiso 1 1 calc R U . . .
C22 C -0.1067(3) 0.6178(4) 0.7111(2) 0.0477(10) Uani 1 1 d . . . . .
C34 C 0.0433(4) 0.8258(4) 0.7566(3) 0.0629(13) Uani 1 1 d . . . . .
C33 C -0.0054(5) 0.8459(4) 0.6952(3) 0.0639(13) Uani 1 1 d . . . . .
H33 H -0.005553 0.907187 0.662582 0.077 Uiso 1 1 calc R U . . .
C55 C 0.4022(4) 0.1302(4) 0.9001(2) 0.0605(13) Uani 1 1 d . . . . .
C13 C 0.4739(5) 0.3100(5) 0.4541(2) 0.0648(13) Uani 1 1 d . . . . .
H13 H 0.523200 0.319202 0.419030 0.078 Uiso 1 1 calc R U . . .
C35 C 0.0418(4) 0.7375(4) 0.8035(3) 0.0582(12) Uani 1 1 d . . . . .
H35 H 0.074705 0.722935 0.846160 0.070 Uiso 1 1 calc R U . . .
C26 C 0.1491(5) 0.1498(4) 0.6782(3) 0.0614(12) Uani 1 1 d . . . . .
H26 H 0.204601 0.088473 0.708782 0.074 Uiso 1 1 calc R U . . .
C49 C 0.7593(5) 0.1423(4) 0.5880(2) 0.0606(12) Uani 1 1 d . . . . .
C52 C 0.5585(5) 0.0078(5) 0.6640(3) 0.0712(14) Uani 1 1 d . . . . .
H52A H 0.539277 0.002983 0.620342 0.107 Uiso 1 1 calc R U . . .
H52B H 0.596170 -0.067948 0.691644 0.107 Uiso 1 1 calc R U . . .
H52C H 0.485722 0.053099 0.684081 0.107 Uiso 1 1 calc R U . . .
C45 C 0.5163(4) 0.0614(4) 0.8715(2) 0.0572(11) Uani 1 1 d . . . . .
C18 C -0.0813(4) 0.4478(4) 0.6745(2) 0.0484(10) Uani 1 1 d . . . . .
C48 C 0.6820(5) 0.0943(4) 0.5957(2) 0.0580(12) Uani 1 1 d . . . . .
H48 H 0.654483 0.082608 0.558000 0.070 Uiso 1 1 calc R U . . .
C32 C -0.0541(4) 0.7800(4) 0.6794(2) 0.0549(11) Uani 1 1 d . . . . .
C24 C -0.0110(4) 0.3302(4) 0.5888(2) 0.0564(11) Uani 1 1 d . . . . .
C25 C 0.1406(5) 0.1376(5) 0.6155(3) 0.0642(13) Uani 1 1 d . . . . .
C14 C 0.4150(6) 0.2461(5) 0.4540(3) 0.0709(14) Uani 1 1 d . . . . .
C39 C -0.0042(5) 0.5709(4) 0.8426(3) 0.0654(13) Uani 1 1 d . . . . .
H39A H -0.083759 0.573945 0.846448 0.098 Uiso 1 1 calc R U . . .
H39B H 0.021975 0.575079 0.884725 0.098 Uiso 1 1 calc R U . . .
H39C H 0.050865 0.500124 0.830602 0.098 Uiso 1 1 calc R U . . .
C19 C -0.2017(4) 0.4794(5) 0.6813(3) 0.0668(14) Uani 1 1 d . . . . .
H19 H -0.235456 0.433804 0.671059 0.080 Uiso 1 1 calc R U . . .
C42 C 0.7283(4) -0.0664(4) 0.8166(3) 0.0653(13) Uani 1 1 d . . . . .
H42 H 0.799863 -0.111524 0.798399 0.078 Uiso 1 1 calc R U . . .
C15 C 0.3417(5) 0.2320(5) 0.5028(3) 0.0743(15) Uani 1 1 d . . . . .
H15 H 0.300949 0.187841 0.500479 0.089 Uiso 1 1 calc R U . . .
C54 C 0.7986(5) 0.1603(6) 0.7627(3) 0.0804(17) Uani 1 1 d . . . . .
H54A H 0.765423 0.133907 0.802962 0.121 Uiso 1 1 calc R U . . .
H54B H 0.885263 0.123083 0.766878 0.121 Uiso 1 1 calc R U . . .
H54C H 0.771010 0.241895 0.755733 0.121 Uiso 1 1 calc R U . . .
C56 C 0.3898(5) 0.2261(5) 0.9214(2) 0.0684(14) Uani 1 1 d . . . . .
C21 C -0.2269(4) 0.6437(4) 0.7181(3) 0.0649(13) Uani 1 1 d . . . . .
H21 H -0.277610 0.709100 0.733765 0.078 Uiso 1 1 calc R U . . .
C30 C 0.0884(5) 0.2557(5) 0.7691(3) 0.0714(14) Uani 1 1 d . . . . .
H30A H 0.033871 0.330729 0.775681 0.107 Uiso 1 1 calc R U . . .
H30B H 0.068110 0.199220 0.797911 0.107 Uiso 1 1 calc R U . . .
H30C H 0.169786 0.240758 0.779454 0.107 Uiso 1 1 calc R U . . .
C44 C 0.5978(5) -0.0411(5) 0.9069(2) 0.0715(15) Uani 1 1 d . . . . .
H44 H 0.581813 -0.068411 0.950568 0.086 Uiso 1 1 calc R U . . .
C20 C -0.2726(4) 0.5759(5) 0.7028(3) 0.0744(16) Uani 1 1 d . . . . .
H20 H -0.354941 0.596097 0.707141 0.089 Uiso 1 1 calc R U . . .
C60 C 0.3112(5) 0.0983(5) 0.9058(2) 0.0676(14) Uani 1 1 d . . . . .
C29 C 0.2171(6) 0.0270(5) 0.5953(4) 0.091(2) Uani 1 1 d . . . . .
H29A H 0.199260 0.033490 0.549104 0.136 Uiso 1 1 calc R U . . .
H29B H 0.300841 0.009137 0.600924 0.136 Uiso 1 1 calc R U . . .
H29C H 0.200414 -0.032980 0.622788 0.136 Uiso 1 1 calc R U . . .
C57 C 0.2820(6) 0.2878(5) 0.9481(3) 0.0811(19) Uani 1 1 d . . . . .
H57 H 0.272369 0.352594 0.963006 0.097 Uiso 1 1 calc R U . . .
C37 C -0.1008(6) 0.8016(5) 0.6107(3) 0.0814(17) Uani 1 1 d . . . . .
H37A H -0.131946 0.747482 0.608157 0.122 Uiso 1 1 calc R U . . .
H37B H -0.164375 0.878155 0.599198 0.122 Uiso 1 1 calc R U . . .
H37C H -0.036657 0.793370 0.579883 0.122 Uiso 1 1 calc R U . . .
C43 C 0.7020(5) -0.1041(5) 0.8793(3) 0.0770(17) Uani 1 1 d . . . . .
H43 H 0.756110 -0.174457 0.904204 0.092 Uiso 1 1 calc R U . . .
C63 C 0.3211(6) -0.0043(6) 0.8839(4) 0.0912(19) Uani 1 1 d . . . . .
H63A H 0.247024 -0.011909 0.892182 0.137 Uiso 1 1 calc R U . . .
H63B H 0.336221 0.003376 0.836836 0.137 Uiso 1 1 calc R U . . .
H63C H 0.386617 -0.071263 0.908483 0.137 Uiso 1 1 calc R U . . .
C53 C 0.8049(7) 0.1721(6) 0.5207(3) 0.094(2) Uani 1 1 d . . . . .
H53A H 0.858974 0.205402 0.524672 0.141 Uiso 1 1 calc R U . . .
H53B H 0.847160 0.103904 0.503228 0.141 Uiso 1 1 calc R U . . .
H53C H 0.737983 0.226205 0.490938 0.141 Uiso 1 1 calc R U . . .
C28 C -0.0978(5) 0.4260(6) 0.5384(3) 0.0807(17) Uani 1 1 d . . . . .
H28A H -0.141597 0.491117 0.558460 0.121 Uiso 1 1 calc R U . . .
H28B H -0.054472 0.446535 0.501133 0.121 Uiso 1 1 calc R U . . .
H28C H -0.153482 0.402543 0.523032 0.121 Uiso 1 1 calc R U . . .
C61 C 0.4898(6) 0.2584(6) 0.9181(3) 0.0875(18) Uani 1 1 d . . . . .
H61A H 0.557452 0.205684 0.898014 0.131 Uiso 1 1 calc R U . . .
H61B H 0.464749 0.334705 0.891453 0.131 Uiso 1 1 calc R U . . .
H61C H 0.512951 0.256163 0.962511 0.131 Uiso 1 1 calc R U . . .
C59 C 0.2052(5) 0.1642(6) 0.9337(3) 0.0801(18) Uani 1 1 d . . . . .
H59 H 0.142756 0.141664 0.938713 0.096 Uiso 1 1 calc R U . . .
C58 C 0.1894(6) 0.2586(6) 0.9535(3) 0.084(2) Uani 1 1 d . . . . .
C62 C 0.0730(6) 0.3297(6) 0.9828(4) 0.113(3) Uani 1 1 d . . . . .
H62A H 0.078548 0.394026 0.994060 0.169 Uiso 1 1 calc R U . . .
H62B H 0.007758 0.356950 0.950491 0.169 Uiso 1 1 calc R U . . .
H62C H 0.058341 0.283822 1.022406 0.169 Uiso 1 1 calc R U . . .
C38 C 0.0995(7) 0.8973(6) 0.7716(4) 0.103(2) Uani 1 1 d . . . . .
H38A H 0.092204 0.955741 0.732659 0.154 Uiso 1 1 calc R U . . .
H38B H 0.059161 0.932600 0.808074 0.154 Uiso 1 1 calc R U . . .
H38C H 0.183408 0.849903 0.783850 0.154 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 2.4004(11) . ?
Re1 Cl2 2.3857(12) . ?
Re1 Cl3 2.3787(11) . ?
Re1 N10 1.725(3) . ?
Re1 C2 2.035(4) . ?
Re1 C1 2.043(4) . ?
N10 C11 1.364(5) . ?
N2 C2 1.150(5) . ?
N2 C40 1.397(5) . ?
F1 C14 1.353(6) . ?
N1 C17 1.394(5) . ?
N1 C1 1.141(5) . ?
C11 C12 1.396(6) . ?
C11 C16 1.389(6) . ?
C17 C22 1.394(6) . ?
C17 C18 1.399(6) . ?
C41 C40 1.397(6) . ?
C41 C46 1.497(6) . ?
C41 C42 1.386(6) . ?
C36 C31 1.398(6) . ?
C36 C35 1.395(6) . ?
C36 C39 1.511(7) . ?
C40 C45 1.404(6) . ?
C46 C51 1.398(6) . ?
C46 C47 1.389(6) . ?
C31 C22 1.491(6) . ?
C31 C32 1.397(6) . ?
C5 H5 0.9500 . ?
C5 C24 1.391(7) . ?
C5 C25 1.372(8) . ?
C23 C27 1.397(7) . ?
C23 C18 1.498(6) . ?
C23 C24 1.402(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.372(6) . ?
C51 C50 1.389(6) . ?
C51 C54 1.505(7) . ?
C50 H50 0.9500 . ?
C50 C49 1.372(7) . ?
C47 C52 1.504(7) . ?
C47 C48 1.405(6) . ?
C27 C26 1.397(7) . ?
C27 C30 1.509(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.373(7) . ?
C22 C21 1.397(6) . ?
C34 C33 1.378(8) . ?
C34 C35 1.375(8) . ?
C34 C38 1.512(7) . ?
C33 H33 0.9500 . ?
C33 C32 1.382(7) . ?
C55 C45 1.497(6) . ?
C55 C56 1.404(8) . ?
C55 C60 1.377(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(7) . ?
C35 H35 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.372(7) . ?
C49 C48 1.368(7) . ?
C49 C53 1.521(7) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C45 C44 1.389(7) . ?
C18 C19 1.387(6) . ?
C48 H48 0.9500 . ?
C32 C37 1.504(7) . ?
C24 C28 1.514(8) . ?
C25 C29 1.519(7) . ?
C14 C15 1.367(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C19 H19 0.9500 . ?
C19 C20 1.373(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.373(7) . ?
C15 H15 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C56 C57 1.399(8) . ?
C56 C61 1.492(9) . ?
C21 H21 0.9500 . ?
C21 C20 1.373(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C43 1.381(7) . ?
C20 H20 0.9500 . ?
C60 C63 1.506(8) . ?
C60 C59 1.412(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C57 H57 0.9500 . ?
C57 C58 1.372(10) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C43 H43 0.9500 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C59 H59 0.9500 . ?
C59 C58 1.356(10) . ?
C58 C62 1.532(8) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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 89.13(5) . . ?
Cl3 Re1 Cl1 90.25(5) . . ?
Cl3 Re1 Cl2 87.58(5) . . ?
N10 Re1 Cl1 166.45(11) . . ?
N10 Re1 Cl2 100.90(11) . . ?
N10 Re1 Cl3 99.17(11) . . ?
N10 Re1 C2 90.64(15) . . ?
N10 Re1 C1 91.59(15) . . ?
C2 Re1 Cl1 80.15(11) . . ?
C2 Re1 Cl2 167.78(11) . . ?
C2 Re1 Cl3 86.63(11) . . ?
C2 Re1 C1 96.90(15) . . ?
C1 Re1 Cl1 79.79(11) . . ?
C1 Re1 Cl2 86.86(11) . . ?
C1 Re1 Cl3 168.66(11) . . ?
C11 N10 Re1 173.0(3) . . ?
C2 N2 C40 167.5(4) . . ?
C1 N1 C17 174.8(4) . . ?
N2 C2 Re1 174.1(4) . . ?
N10 C11 C12 119.8(4) . . ?
N10 C11 C16 120.3(4) . . ?
C16 C11 C12 119.8(4) . . ?
N1 C17 C18 119.0(4) . . ?
C22 C17 N1 117.3(4) . . ?
C22 C17 C18 123.7(4) . . ?
C40 C41 C46 122.2(4) . . ?
C42 C41 C40 117.3(4) . . ?
C42 C41 C46 120.5(4) . . ?
C31 C36 C39 120.9(4) . . ?
C35 C36 C31 118.9(4) . . ?
C35 C36 C39 120.2(5) . . ?
N1 C1 Re1 176.6(3) . . ?
N2 C40 C45 119.1(4) . . ?
C41 C40 N2 117.8(4) . . ?
C41 C40 C45 123.1(4) . . ?
C51 C46 C41 119.6(4) . . ?
C47 C46 C41 119.5(4) . . ?
C47 C46 C51 120.9(4) . . ?
C36 C31 C22 120.4(4) . . ?
C36 C31 C32 119.7(4) . . ?
C32 C31 C22 119.9(4) . . ?
C24 C5 H5 118.5 . . ?
C25 C5 H5 118.5 . . ?
C25 C5 C24 122.9(5) . . ?
C27 C23 C18 120.0(4) . . ?
C27 C23 C24 119.7(4) . . ?
C24 C23 C18 120.3(4) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.4(4) . . ?
C13 C12 H12 119.8 . . ?
C46 C51 C54 122.2(4) . . ?
C50 C51 C46 118.1(4) . . ?
C50 C51 C54 119.7(5) . . ?
C51 C50 H50 118.8 . . ?
C49 C50 C51 122.4(4) . . ?
C49 C50 H50 118.8 . . ?
C46 C47 C52 121.7(4) . . ?
C46 C47 C48 117.9(4) . . ?
C48 C47 C52 120.3(4) . . ?
C23 C27 C30 121.8(4) . . ?
C26 C27 C23 119.2(4) . . ?
C26 C27 C30 118.9(5) . . ?
C11 C16 H16 120.4 . . ?
C15 C16 C11 119.2(4) . . ?
C15 C16 H16 120.4 . . ?
C17 C22 C31 121.7(3) . . ?
C17 C22 C21 116.4(4) . . ?
C21 C22 C31 121.9(4) . . ?
C33 C34 C38 120.8(6) . . ?
C35 C34 C33 118.2(5) . . ?
C35 C34 C38 120.9(6) . . ?
C34 C33 H33 118.9 . . ?
C32 C33 C34 122.2(5) . . ?
C32 C33 H33 118.9 . . ?
C56 C55 C45 119.4(5) . . ?
C60 C55 C45 119.8(5) . . ?
C60 C55 C56 120.8(5) . . ?
C12 C13 H13 120.9 . . ?
C14 C13 C12 118.2(4) . . ?
C14 C13 H13 120.9 . . ?
C36 C35 H35 119.1 . . ?
C34 C35 C36 121.8(5) . . ?
C34 C35 H35 119.1 . . ?
C27 C26 H26 119.1 . . ?
C25 C26 C27 121.8(5) . . ?
C25 C26 H26 119.1 . . ?
C50 C49 C53 120.8(5) . . ?
C48 C49 C50 118.4(4) . . ?
C48 C49 C53 120.9(5) . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C40 C45 C55 121.4(4) . . ?
C44 C45 C40 116.9(4) . . ?
C44 C45 C55 121.7(4) . . ?
C17 C18 C23 121.5(3) . . ?
C19 C18 C17 117.1(4) . . ?
C19 C18 C23 121.4(4) . . ?
C47 C48 H48 119.0 . . ?
C49 C48 C47 122.1(5) . . ?
C49 C48 H48 119.0 . . ?
C31 C32 C37 120.5(5) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C37 120.3(5) . . ?
C5 C24 C23 118.3(5) . . ?
C5 C24 C28 120.2(5) . . ?
C23 C24 C28 121.5(5) . . ?
C5 C25 C29 121.3(5) . . ?
C26 C25 C5 118.1(5) . . ?
C26 C25 C29 120.6(6) . . ?
F1 C14 C13 118.5(5) . . ?
F1 C14 C15 118.5(5) . . ?
C13 C14 C15 123.0(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 . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.9(4) . . ?
C43 C42 H42 119.5 . . ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(5) . . ?
C14 C15 H15 120.3 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C56 C61 121.1(5) . . ?
C57 C56 C55 117.6(6) . . ?
C57 C56 C61 121.3(6) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 C22 121.0(4) . . ?
C20 C21 H21 119.5 . . ?
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 . . ?
C45 C44 H44 119.6 . . ?
C43 C44 C45 120.9(5) . . ?
C43 C44 H44 119.6 . . ?
C19 C20 C21 121.3(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C55 C60 C63 122.5(5) . . ?
C55 C60 C59 118.4(6) . . ?
C59 C60 C63 119.1(6) . . ?
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 . . ?
C56 C57 H57 118.6 . . ?
C58 C57 C56 122.8(6) . . ?
C58 C57 H57 118.6 . . ?
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 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 C59 H59 118.8 . . ?
C58 C59 C60 122.3(6) . . ?
C58 C59 H59 118.8 . . ?
C57 C58 C62 120.4(7) . . ?
C59 C58 C57 118.1(5) . . ?
C59 C58 C62 121.5(7) . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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 . . ?

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
N10 C11 C12 C13 178.2(4) . . . . ?
N10 C11 C16 C15 -178.4(5) . . . . ?
N2 C40 C45 C55 0.6(7) . . . . ?
N2 C40 C45 C44 -178.4(5) . . . . ?
F1 C14 C15 C16 177.8(5) . . . . ?
N1 C17 C22 C31 0.3(6) . . . . ?
N1 C17 C22 C21 -178.5(4) . . . . ?
N1 C17 C18 C23 0.5(7) . . . . ?
N1 C17 C18 C19 179.7(4) . . . . ?
C2 N2 C40 C41 -36(2) . . . . ?
C2 N2 C40 C45 143.9(18) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C11 C16 C15 C14 0.4(9) . . . . ?
C17 C22 C21 C20 -1.3(8) . . . . ?
C17 C18 C19 C20 -1.2(8) . . . . ?
C41 C40 C45 C55 -179.7(5) . . . . ?
C41 C40 C45 C44 1.2(8) . . . . ?
C41 C46 C51 C50 174.5(4) . . . . ?
C41 C46 C51 C54 -6.4(7) . . . . ?
C41 C46 C47 C52 4.0(6) . . . . ?
C41 C46 C47 C48 -174.7(4) . . . . ?
C41 C42 C43 C44 0.9(10) . . . . ?
C36 C31 C22 C17 -86.9(5) . . . . ?
C36 C31 C22 C21 91.9(6) . . . . ?
C36 C31 C32 C33 -0.1(6) . . . . ?
C36 C31 C32 C37 177.4(4) . . . . ?
C40 C41 C46 C51 96.5(5) . . . . ?
C40 C41 C46 C47 -85.4(6) . . . . ?
C40 C41 C42 C43 -1.5(8) . . . . ?
C40 C45 C44 C43 -1.8(9) . . . . ?
C46 C41 C40 N2 1.3(7) . . . . ?
C46 C41 C40 C45 -178.4(5) . . . . ?
C46 C41 C42 C43 177.3(5) . . . . ?
C46 C51 C50 C49 0.7(7) . . . . ?
C46 C47 C48 C49 -0.4(7) . . . . ?
C31 C36 C35 C34 0.1(7) . . . . ?
C31 C22 C21 C20 179.9(5) . . . . ?
C23 C27 C26 C25 -1.0(7) . . . . ?
C23 C18 C19 C20 178.0(5) . . . . ?
C12 C11 C16 C15 0.5(8) . . . . ?
C12 C13 C14 F1 -177.9(5) . . . . ?
C12 C13 C14 C15 1.1(10) . . . . ?
C51 C46 C47 C52 -178.0(5) . . . . ?
C51 C46 C47 C48 3.4(6) . . . . ?
C51 C50 C49 C48 2.3(8) . . . . ?
C51 C50 C49 C53 -177.6(5) . . . . ?
C50 C49 C48 C47 -2.4(8) . . . . ?
C47 C46 C51 C50 -3.5(7) . . . . ?
C47 C46 C51 C54 175.6(5) . . . . ?
C27 C23 C18 C17 71.1(6) . . . . ?
C27 C23 C18 C19 -108.1(5) . . . . ?
C27 C23 C24 C5 -0.4(6) . . . . ?
C27 C23 C24 C28 179.3(4) . . . . ?
C27 C26 C25 C5 1.4(7) . . . . ?
C27 C26 C25 C29 -179.0(5) . . . . ?
C16 C11 C12 C13 -0.7(7) . . . . ?
C22 C17 C18 C23 -178.0(4) . . . . ?
C22 C17 C18 C19 1.2(7) . . . . ?
C22 C31 C32 C33 -179.7(4) . . . . ?
C22 C31 C32 C37 -2.2(6) . . . . ?
C22 C21 C20 C19 1.3(10) . . . . ?
C34 C33 C32 C31 0.5(7) . . . . ?
C34 C33 C32 C37 -177.0(5) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?
C55 C45 C44 C43 179.2(6) . . . . ?
C55 C56 C57 C58 -0.4(8) . . . . ?
C55 C60 C59 C58 1.5(8) . . . . ?
C13 C14 C15 C16 -1.3(10) . . . . ?
C35 C36 C31 C22 179.4(4) . . . . ?
C35 C36 C31 C32 -0.2(6) . . . . ?
C35 C34 C33 C32 -0.6(7) . . . . ?
C52 C47 C48 C49 -179.0(5) . . . . ?
C45 C55 C56 C57 -179.8(4) . . . . ?
C45 C55 C56 C61 -2.0(7) . . . . ?
C45 C55 C60 C63 -0.2(8) . . . . ?
C45 C55 C60 C59 179.3(4) . . . . ?
C45 C44 C43 C42 0.8(10) . . . . ?
C18 C17 C22 C31 178.8(4) . . . . ?
C18 C17 C22 C21 0.0(7) . . . . ?
C18 C23 C27 C26 177.9(4) . . . . ?
C18 C23 C27 C30 -0.1(6) . . . . ?
C18 C23 C24 C5 -177.8(4) . . . . ?
C18 C23 C24 C28 1.9(6) . . . . ?
C18 C19 C20 C21 0.0(10) . . . . ?
C32 C31 C22 C17 92.7(5) . . . . ?
C32 C31 C22 C21 -88.5(6) . . . . ?
C24 C5 C25 C26 -1.3(7) . . . . ?
C24 C5 C25 C29 179.0(5) . . . . ?
C24 C23 C27 C26 0.5(6) . . . . ?
C24 C23 C27 C30 -177.5(4) . . . . ?
C24 C23 C18 C17 -111.5(5) . . . . ?
C24 C23 C18 C19 69.3(6) . . . . ?
C25 C5 C24 C23 0.8(7) . . . . ?
C25 C5 C24 C28 -178.9(5) . . . . ?
C39 C36 C31 C22 0.9(6) . . . . ?
C39 C36 C31 C32 -178.7(4) . . . . ?
C39 C36 C35 C34 178.6(5) . . . . ?
C42 C41 C40 N2 -180.0(4) . . . . ?
C42 C41 C40 C45 0.4(8) . . . . ?
C42 C41 C46 C51 -82.2(6) . . . . ?
C42 C41 C46 C47 95.9(6) . . . . ?
C54 C51 C50 C49 -178.5(5) . . . . ?
C56 C55 C45 C40 -74.7(6) . . . . ?
C56 C55 C45 C44 104.3(6) . . . . ?
C56 C55 C60 C63 -179.6(5) . . . . ?
C56 C55 C60 C59 -0.2(7) . . . . ?
C56 C57 C58 C59 1.7(9) . . . . ?
C56 C57 C58 C62 -179.6(5) . . . . ?
C30 C27 C26 C25 177.0(5) . . . . ?
C60 C55 C45 C40 105.8(6) . . . . ?
C60 C55 C45 C44 -75.2(7) . . . . ?
C60 C55 C56 C57 -0.3(7) . . . . ?
C60 C55 C56 C61 177.4(5) . . . . ?
C60 C59 C58 C57 -2.3(9) . . . . ?
C60 C59 C58 C62 179.1(5) . . . . ?
C63 C60 C59 C58 -179.0(6) . . . . ?
C53 C49 C48 C47 177.5(5) . . . . ?
C61 C56 C57 C58 -178.2(5) . . . . ?
C38 C34 C33 C32 178.0(5) . . . . ?
C38 C34 C35 C36 -178.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 154 electrons were 
found in a volume of 789Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1.5[C7H8] per Asymmetric Unit 
which account for 150 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.100 -0.100 0.000 771.4 154.3 '3 toluene'
2 0.332 0.604 0.438 9.3 0.0 ?
3 0.500 0.000 0.500 7.3 0.0 ?
4 0.668 0.396 0.562 9.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 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_renphf_darf1
_database_code_depnum_ccdc_archive 'CCDC 2236811'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-03-06 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-03-05
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C47 H27 Cl3 F14 N2 P Re, [+ solvents]0.5[CH2Cl2]'
_chemical_formula_sum            'C47 H27 Cl3 F14 N2 P Re'
_chemical_formula_weight         1209.22
_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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   46.9293(10)
_cell_length_b                   46.9293(10)
_cell_length_c                   8.3649(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18422.5(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9334
_cell_measurement_temperature    105.0
_cell_measurement_theta_max      66.62
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.569
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    7.935
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.5521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1159 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.7334.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9440
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       55
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            173200
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.620
_diffrn_reflns_theta_max         66.620
_diffrn_reflns_theta_min         5.332
_diffrn_ambient_temperature      105.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7332
_reflns_number_total             8121
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.476
_refine_diff_density_min         -0.961
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.051
_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)+(0.0339P)²+109.6705P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0734
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 F12A-C38 \\sim F14B-C38
 with sigma of 0.02
 C38-F14A \\sim C38-F12B
 with sigma of 0.02
 F13A-C38 \\sim F13B-C38
 with sigma of 0.02
 F9A-C37 \\sim F9B-C37
 with sigma of 0.02
 F11A-C37 \\sim F10B-C37
 with sigma of 0.02
 F10A-C37 \\sim F11B-C37
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(F10A) = Uanis(F10B) = Uanis(F11A) = Uanis(F9B) = Uanis(F9A) = Uanis(F11B)
Uanis(F13B) = Uanis(F13A)
4. Others
 Sof(F14B)=Sof(F13B)=Sof(F12B)=1-FVAR(1)
 Sof(F12A)=Sof(F13A)=Sof(F14A)=FVAR(1)
 Sof(F11B)=Sof(F10B)=Sof(F9B)=1-FVAR(2)
 Sof(F9A)=Sof(F10A)=Sof(F11A)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C56(H56), C44(H44), C40(H40), C19(H19), C24(H24), C52(H52), C26(H26),
 C16(H16), C12(H12), C28(H28), C41(H41), C21(H21), C13(H13), C15(H15), C55(H55),
  C32(H32), C50(H50), C53(H53), C43(H43), C34(H34), C46(H46), C36(H36),
 C42(H42), C54(H54), C48(H48), C47(H47), C49(H49)
;
_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 0.62384(2) 0.36176(2) 0.23864(2) 0.01763(6) Uani 1 1 d . . . . .
Cl1 Cl 0.64425(2) 0.31535(2) 0.18244(10) 0.02484(18) Uani 1 1 d . . . . .
P1 P 0.58900(2) 0.33063(2) 0.36913(10) 0.01810(17) Uani 1 1 d . . . . .
Cl2 Cl 0.59415(2) 0.36235(2) 0.00486(10) 0.0307(2) Uani 1 1 d . . . . .
Cl3 Cl 0.66021(2) 0.38109(2) 0.07097(11) 0.0362(2) Uani 1 1 d . . . . .
F4 F 0.62753(5) 0.46726(5) 0.8841(3) 0.0381(5) Uani 1 1 d . . . . .
F2 F 0.74463(5) 0.36669(5) 1.0107(3) 0.0378(6) Uani 1 1 d . . . . .
F5 F 0.62989(5) 0.49909(5) 0.6997(3) 0.0421(6) Uani 1 1 d . . . . .
F8 F 0.70207(6) 0.43976(5) 0.1672(3) 0.0454(6) Uani 1 1 d . . . . .
F7 F 0.65774(6) 0.45091(6) 0.1514(3) 0.0564(7) Uani 1 1 d . . . . .
N2 N 0.67261(6) 0.35843(6) 0.5001(3) 0.0191(6) Uani 1 1 d . . . . .
F1 F 0.56600(6) 0.47354(5) 0.7227(3) 0.0506(7) Uani 1 1 d . . . . .
F3 F 0.66511(5) 0.49316(5) 0.8621(3) 0.0453(6) Uani 1 1 d . . . . .
F12A F 0.6917(2) 0.2677(2) 0.0934(14) 0.054(3) Uani 0.702(5) 1 d D . P A 1
C1 C 0.65414(7) 0.35861(7) 0.4095(4) 0.0191(7) Uani 1 1 d . . . . .
F6 F 0.68792(8) 0.48230(5) 0.2245(3) 0.0624(9) Uani 1 1 d . . . . .
N10 N 0.61083(6) 0.39137(6) 0.3360(3) 0.0185(6) Uani 1 1 d . . . . .
C51 C 0.56172(7) 0.35120(7) 0.4727(4) 0.0204(7) Uani 1 1 d . . . . .
C17 C 0.69259(7) 0.36054(7) 0.6227(4) 0.0195(7) Uani 1 1 d . . . . .
C11 C 0.60091(7) 0.41239(7) 0.4367(4) 0.0213(7) Uani 1 1 d . . . . .
C45 C 0.56747(7) 0.30695(7) 0.2432(4) 0.0235(7) Uani 1 1 d . . . . .
C56 C 0.54687(7) 0.37150(7) 0.3831(4) 0.0226(7) Uani 1 1 d . . . . .
H56 H 0.551827 0.374707 0.274473 0.027 Uiso 1 1 calc R U . . .
C44 C 0.60190(9) 0.27823(8) 0.5187(5) 0.0307(8) Uani 1 1 d . . . . .
H44 H 0.591648 0.269151 0.435040 0.037 Uiso 1 1 calc R U . . .
C40 C 0.61915(7) 0.32072(7) 0.6476(4) 0.0219(7) Uani 1 1 d . . . . .
H40 H 0.620432 0.340901 0.652260 0.026 Uiso 1 1 calc R U . . .
F9A F 0.69454(13) 0.23245(13) 0.8390(7) 0.0656(9) Uani 0.663(4) 1 d D . P B 1
C19 C 0.71382(7) 0.38883(8) 0.8293(4) 0.0230(7) Uani 1 1 d . . . . .
H19 H 0.716376 0.406393 0.883984 0.028 Uiso 1 1 calc R U . . .
C18 C 0.69617(7) 0.38719(7) 0.6953(4) 0.0201(7) Uani 1 1 d . . . . .
C39 C 0.60430(7) 0.30781(7) 0.5219(4) 0.0214(7) Uani 1 1 d . . . . .
C24 C 0.66862(7) 0.43240(7) 0.7280(4) 0.0228(7) Uani 1 1 d . . . . .
H24 H 0.665643 0.427817 0.837344 0.027 Uiso 1 1 calc R U . . .
C23 C 0.68304(7) 0.41354(7) 0.6292(4) 0.0206(7) Uani 1 1 d . . . . .
F13A F 0.71411(9) 0.30685(8) 0.1019(4) 0.0488(9) Uani 0.702(5) 1 d D . P A 1
C52 C 0.55474(8) 0.34696(8) 0.6326(4) 0.0279(8) Uani 1 1 d . . . . .
H52 H 0.564705 0.333213 0.694450 0.034 Uiso 1 1 calc R U . . .
C26 C 0.66246(8) 0.46512(8) 0.5084(5) 0.0296(8) Uani 1 1 d . . . . .
H26 H 0.655384 0.482623 0.467310 0.035 Uiso 1 1 calc R U . . .
C20 C 0.72737(7) 0.36467(8) 0.8806(4) 0.0258(8) Uani 1 1 d . . . . .
C16 C 0.59772(8) 0.40730(8) 0.6001(4) 0.0262(8) Uani 1 1 d . . . . .
H16 H 0.603635 0.389626 0.644448 0.031 Uiso 1 1 calc R U . . .
C25 C 0.65849(8) 0.45813(7) 0.6665(4) 0.0255(8) Uani 1 1 d . . . . .
C12 C 0.59276(7) 0.43855(8) 0.3700(5) 0.0269(8) Uani 1 1 d . . . . .
H12 H 0.595291 0.442066 0.259018 0.032 Uiso 1 1 calc R U . . .
C22 C 0.70739(7) 0.33610(7) 0.6722(4) 0.0222(7) Uani 1 1 d . . . . .
C27 C 0.67690(8) 0.44633(8) 0.4098(4) 0.0264(8) Uani 1 1 d . . . . .
C28 C 0.68710(7) 0.42065(8) 0.4682(4) 0.0238(7) Uani 1 1 d . . . . .
H28 H 0.696839 0.407880 0.399086 0.029 Uiso 1 1 calc R U . . .
C31 C 0.70568(7) 0.30830(8) 0.5876(4) 0.0232(7) Uani 1 1 d . . . . .
C41 C 0.63197(8) 0.30447(8) 0.7650(4) 0.0278(8) Uani 1 1 d . . . . .
H41 H 0.642321 0.313386 0.848749 0.033 Uiso 1 1 calc R U . . .
F10A F 0.72094(13) 0.21168(10) 0.6636(7) 0.0656(9) Uani 0.663(4) 1 d D . P B 1
C21 C 0.72534(8) 0.33895(8) 0.8047(4) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.736062 0.323100 0.841825 0.032 Uiso 1 1 calc R U . . .
C13 C 0.58098(8) 0.45920(8) 0.4680(5) 0.0342(9) Uani 1 1 d . . . . .
H13 H 0.575267 0.477098 0.425760 0.041 Uiso 1 1 calc R U . . .
C15 C 0.58597(9) 0.42796(8) 0.6971(5) 0.0322(9) Uani 1 1 d . . . . .
H15 H 0.583666 0.424775 0.808529 0.039 Uiso 1 1 calc R U . . .
C35 C 0.70904(7) 0.28067(9) 0.3463(4) 0.0291(8) Uani 1 1 d . . . . .
C55 C 0.52500(8) 0.38692(8) 0.4522(5) 0.0307(8) Uani 1 1 d . . . . .
H55 H 0.514655 0.400424 0.390587 0.037 Uiso 1 1 calc R U . . .
C14 C 0.57771(9) 0.45321(8) 0.6289(5) 0.0341(9) Uani 1 1 d . . . . .
C32 C 0.70299(8) 0.28320(8) 0.6740(4) 0.0250(8) Uani 1 1 d . . . . .
H32 H 0.700928 0.283990 0.786939 0.030 Uiso 1 1 calc R U . . .
C50 C 0.57783(9) 0.29587(9) 0.1003(5) 0.0364(9) Uani 1 1 d . . . . .
H50 H 0.596295 0.301047 0.063922 0.044 Uiso 1 1 calc R U . . .
C33 C 0.70327(8) 0.25693(8) 0.5974(5) 0.0298(8) Uani 1 1 d . . . . .
C53 C 0.53309(9) 0.36301(10) 0.7010(5) 0.0419(11) Uani 1 1 d . . . . .
H53 H 0.528475 0.360451 0.810640 0.050 Uiso 1 1 calc R U . . .
C43 C 0.61454(10) 0.26208(9) 0.6383(5) 0.0387(10) Uani 1 1 d . . . . .
H43 H 0.612812 0.241913 0.636611 0.046 Uiso 1 1 calc R U . . .
C34 C 0.70642(8) 0.25563(9) 0.4324(5) 0.0294(8) Uani 1 1 d . . . . .
H34 H 0.706783 0.237739 0.379235 0.035 Uiso 1 1 calc R U . . .
C46 C 0.53992(8) 0.29999(8) 0.2914(5) 0.0315(8) Uani 1 1 d . . . . .
H46 H 0.532377 0.307872 0.387037 0.038 Uiso 1 1 calc R U . . .
C36 C 0.70853(7) 0.30679(8) 0.4223(4) 0.0264(8) Uani 1 1 d . . . . .
H36 H 0.710142 0.323806 0.361428 0.032 Uiso 1 1 calc R U . . .
C42 C 0.62960(9) 0.27512(9) 0.7595(5) 0.0364(9) Uani 1 1 d . . . . .
H42 H 0.638413 0.263851 0.839831 0.044 Uiso 1 1 calc R U . . .
C30 C 0.68128(11) 0.45463(9) 0.2380(5) 0.0402(10) Uani 1 1 d . . . . .
C38 C 0.71375(8) 0.27892(11) 0.1697(5) 0.0419(11) Uani 1 1 d D . . . .
C54 C 0.51826(9) 0.38261(10) 0.6113(5) 0.0412(10) Uani 1 1 d . . . . .
H54 H 0.503277 0.393251 0.658936 0.049 Uiso 1 1 calc R U . . .
F11A F 0.67591(11) 0.21464(9) 0.6374(6) 0.0656(9) Uani 0.663(4) 1 d D . P B 1
C29 C 0.64513(9) 0.47919(8) 0.7780(5) 0.0323(9) Uani 1 1 d . . . . .
C48 C 0.53446(9) 0.26986(10) 0.0621(5) 0.0405(10) Uani 1 1 d . . . . .
H48 H 0.523429 0.256619 0.002578 0.049 Uiso 1 1 calc R U . . .
C47 C 0.52354(9) 0.28167(9) 0.2007(6) 0.0412(10) Uani 1 1 d . . . . .
H47 H 0.504697 0.277158 0.233505 0.049 Uiso 1 1 calc R U . . .
C49 C 0.56126(10) 0.27727(11) 0.0105(5) 0.0451(11) Uani 1 1 d . . . . .
H49 H 0.568465 0.269665 -0.086699 0.054 Uiso 1 1 calc R U . . .
C37 C 0.70072(12) 0.22994(9) 0.6905(5) 0.0465(13) Uani 1 1 d D . . . .
F14A F 0.73752(10) 0.26899(15) 0.1301(5) 0.073(2) Uani 0.702(5) 1 d D . P A 1
F14B F 0.7246(2) 0.24852(17) 0.1308(9) 0.033(2) Uani 0.298(5) 1 d D . P A 2
F13B F 0.7351(2) 0.2923(2) 0.1154(10) 0.0488(9) Uani 0.298(5) 1 d D . P A 2
F12B F 0.6929(3) 0.2766(5) 0.085(3) 0.043(6) Uani 0.298(5) 1 d D . P A 2
F11B F 0.7276(2) 0.22911(18) 0.7888(11) 0.0656(9) Uani 0.337(4) 1 d D . P B 2
F10B F 0.7092(3) 0.2068(2) 0.6157(13) 0.0656(9) Uani 0.337(4) 1 d D . P B 2
F9B F 0.6844(2) 0.2305(3) 0.8105(14) 0.0656(9) Uani 0.337(4) 1 d D . 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 2.4252(8) . ?
Re1 P1 2.4494(8) . ?
Re1 Cl2 2.4013(8) . ?
Re1 Cl3 2.3880(9) . ?
Re1 C1 2.021(3) . ?
Re1 N10 1.722(3) . ?
P1 C51 1.822(3) . ?
P1 C45 1.835(4) . ?
P1 C39 1.815(3) . ?
F4 C29 1.335(5) . ?
F2 C20 1.360(4) . ?
F5 C29 1.347(4) . ?
F8 C30 1.338(5) . ?
F7 C30 1.333(6) . ?
N2 C1 1.152(4) . ?
N2 C17 1.393(4) . ?
F1 C14 1.352(4) . ?
F3 C29 1.342(5) . ?
F12A C38 1.327(10) . ?
F6 C30 1.340(5) . ?
N10 C11 1.378(4) . ?
C51 C56 1.398(5) . ?
C51 C52 1.392(5) . ?
C17 C18 1.400(5) . ?
C17 C22 1.404(5) . ?
C11 C16 1.395(5) . ?
C11 C12 1.402(5) . ?
C45 C50 1.392(5) . ?
C45 C46 1.393(5) . ?
C56 H56 0.9500 . ?
C56 C55 1.382(5) . ?
C44 H44 0.9500 . ?
C44 C39 1.393(5) . ?
C44 C43 1.388(6) . ?
C40 H40 0.9500 . ?
C40 C39 1.400(5) . ?
C40 C41 1.381(5) . ?
F9A C37 1.281(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.396(5) . ?
C19 C20 1.369(5) . ?
C18 C23 1.488(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.387(5) . ?
C24 C25 1.396(5) . ?
C23 C28 1.401(5) . ?
F13A C38 1.428(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.388(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.376(5) . ?
C26 C27 1.385(5) . ?
C20 C21 1.367(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.380(5) . ?
C25 C29 1.497(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(5) . ?
C22 C31 1.486(5) . ?
C22 C21 1.399(5) . ?
C27 C28 1.386(5) . ?
C27 C30 1.503(5) . ?
C28 H28 0.9500 . ?
C31 C32 1.388(5) . ?
C31 C36 1.391(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
F10A C37 1.298(7) . ?
C21 H21 0.9500 . ?
C13 H13 0.9500 . ?
C13 C14 1.383(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.371(6) . ?
C35 C34 1.384(6) . ?
C35 C36 1.381(6) . ?
C35 C38 1.496(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.383(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(5) . ?
C50 H50 0.9500 . ?
C50 C49 1.389(6) . ?
C33 C34 1.390(5) . ?
C33 C37 1.492(6) . ?
C53 H53 0.9500 . ?
C53 C54 1.376(6) . ?
C43 H43 0.9500 . ?
C43 C42 1.379(6) . ?
C34 H34 0.9500 . ?
C46 H46 0.9500 . ?
C46 C47 1.380(6) . ?
C36 H36 0.9500 . ?
C42 H42 0.9500 . ?
C38 F14A 1.253(5) . ?
C38 F14B 1.549(8) . ?
C38 F13B 1.266(9) . ?
C38 F12B 1.214(14) . ?
C54 H54 0.9500 . ?
F11A C37 1.439(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.383(6) . ?
C48 C49 1.374(6) . ?
C47 H47 0.9500 . ?
C49 H49 0.9500 . ?
C37 F11B 1.504(10) . ?
C37 F10B 1.316(10) . ?
C37 F9B 1.263(12) . ?

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 79.30(3) . . ?
Cl2 Re1 Cl1 94.67(3) . . ?
Cl2 Re1 P1 88.99(3) . . ?
Cl3 Re1 Cl1 86.85(3) . . ?
Cl3 Re1 P1 164.88(3) . . ?
Cl3 Re1 Cl2 86.10(3) . . ?
C1 Re1 Cl1 78.09(9) . . ?
C1 Re1 P1 96.37(9) . . ?
C1 Re1 Cl2 169.98(9) . . ?
C1 Re1 Cl3 86.58(9) . . ?
N10 Re1 Cl1 162.97(9) . . ?
N10 Re1 P1 91.95(9) . . ?
N10 Re1 Cl2 99.79(9) . . ?
N10 Re1 Cl3 102.97(9) . . ?
N10 Re1 C1 88.52(13) . . ?
C51 P1 Re1 111.41(11) . . ?
C51 P1 C45 101.93(16) . . ?
C45 P1 Re1 118.24(12) . . ?
C39 P1 Re1 113.68(11) . . ?
C39 P1 C51 104.82(16) . . ?
C39 P1 C45 105.34(16) . . ?
C1 N2 C17 172.2(3) . . ?
N2 C1 Re1 174.5(3) . . ?
C11 N10 Re1 170.4(2) . . ?
C56 C51 P1 117.1(3) . . ?
C52 C51 P1 123.1(3) . . ?
C52 C51 C56 119.7(3) . . ?
N2 C17 C18 117.6(3) . . ?
N2 C17 C22 119.5(3) . . ?
C18 C17 C22 122.9(3) . . ?
N10 C11 C16 120.8(3) . . ?
N10 C11 C12 118.4(3) . . ?
C16 C11 C12 120.7(3) . . ?
C50 C45 P1 121.8(3) . . ?
C50 C45 C46 119.0(3) . . ?
C46 C45 P1 119.2(3) . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 120.2(3) . . ?
C55 C56 H56 119.9 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C43 C44 C39 119.7(4) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C41 C40 C39 120.8(3) . . ?
C18 C19 H19 120.6 . . ?
C20 C19 H19 120.6 . . ?
C20 C19 C18 118.8(3) . . ?
C17 C18 C23 122.1(3) . . ?
C19 C18 C17 118.0(3) . . ?
C19 C18 C23 119.9(3) . . ?
C44 C39 P1 122.9(3) . . ?
C44 C39 C40 119.1(3) . . ?
C40 C39 P1 118.1(3) . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C23 C18 120.7(3) . . ?
C24 C23 C28 119.2(3) . . ?
C28 C23 C18 119.9(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 C51 119.4(4) . . ?
C53 C52 H52 120.3 . . ?
C25 C26 H26 120.4 . . ?
C25 C26 C27 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
F2 C20 C19 118.0(3) . . ?
F2 C20 C21 118.3(3) . . ?
C21 C20 C19 123.6(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 119.9(3) . . ?
C15 C16 H16 120.0 . . ?
C24 C25 C29 119.0(3) . . ?
C26 C25 C24 121.0(3) . . ?
C26 C25 C29 119.9(3) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.1(4) . . ?
C13 C12 H12 120.5 . . ?
C17 C22 C31 123.4(3) . . ?
C21 C22 C17 117.0(3) . . ?
C21 C22 C31 119.6(3) . . ?
C26 C27 C28 120.9(3) . . ?
C26 C27 C30 118.1(3) . . ?
C28 C27 C30 121.0(3) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C32 C31 C22 120.1(3) . . ?
C32 C31 C36 118.9(3) . . ?
C36 C31 C22 120.8(3) . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(4) . . ?
C42 C41 H41 120.3 . . ?
C20 C21 C22 119.6(3) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
C12 C13 H13 120.7 . . ?
C14 C13 C12 118.6(4) . . ?
C14 C13 H13 120.7 . . ?
C16 C15 H15 120.8 . . ?
C14 C15 C16 118.4(4) . . ?
C14 C15 H15 120.8 . . ?
C34 C35 C38 118.7(4) . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 C38 120.4(4) . . ?
C56 C55 H55 120.1 . . ?
C56 C55 C54 119.7(4) . . ?
C54 C55 H55 120.1 . . ?
F1 C14 C13 117.8(4) . . ?
F1 C14 C15 118.9(4) . . ?
C15 C14 C13 123.3(4) . . ?
C31 C32 H32 119.6 . . ?
C31 C32 C33 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
C45 C50 H50 119.9 . . ?
C49 C50 C45 120.2(4) . . ?
C49 C50 H50 119.9 . . ?
C32 C33 C37 120.8(3) . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 C37 119.3(3) . . ?
C52 C53 H53 119.7 . . ?
C54 C53 C52 120.5(4) . . ?
C54 C53 H53 119.7 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.4(4) . . ?
C42 C43 H43 119.8 . . ?
C35 C34 C33 119.3(4) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(4) . . ?
C47 C46 H46 119.9 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.3(3) . . ?
C35 C36 H36 119.9 . . ?
C41 C42 H42 119.7 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H42 119.7 . . ?
F8 C30 F6 107.4(4) . . ?
F8 C30 C27 112.8(3) . . ?
F7 C30 F8 107.2(4) . . ?
F7 C30 F6 105.9(3) . . ?
F7 C30 C27 111.9(4) . . ?
F6 C30 C27 111.3(3) . . ?
F12A C38 F13A 100.6(6) . . ?
F12A C38 C35 112.4(6) . . ?
F13A C38 C35 110.1(4) . . ?
C35 C38 F14B 107.9(4) . . ?
F14A C38 F12A 114.9(7) . . ?
F14A C38 F13A 103.0(5) . . ?
F14A C38 C35 114.4(4) . . ?
F13B C38 C35 116.3(5) . . ?
F13B C38 F14B 97.1(7) . . ?
F12B C38 C35 117.5(11) . . ?
F12B C38 F14B 93.4(12) . . ?
F12B C38 F13B 118.2(13) . . ?
C55 C54 H54 119.8 . . ?
C53 C54 C55 120.5(4) . . ?
C53 C54 H54 119.8 . . ?
F4 C29 F5 106.6(3) . . ?
F4 C29 F3 106.8(3) . . ?
F4 C29 C25 113.4(3) . . ?
F5 C29 C25 112.1(3) . . ?
F3 C29 F5 106.7(3) . . ?
F3 C29 C25 110.9(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C49 C48 C47 120.1(4) . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.1(4) . . ?
C48 C49 H49 120.0 . . ?
F9A C37 F10A 113.2(5) . . ?
F9A C37 C33 116.5(4) . . ?
F9A C37 F11A 99.3(5) . . ?
F10A C37 C33 114.3(4) . . ?
F10A C37 F11A 102.0(4) . . ?
C33 C37 F11B 103.9(5) . . ?
F11A C37 C33 109.1(4) . . ?
F10B C37 C33 115.4(6) . . ?
F10B C37 F11B 89.1(7) . . ?
F9B C37 C33 116.5(6) . . ?
F9B C37 F11B 94.2(7) . . ?
F9B C37 F10B 125.4(8) . . ?

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 P1 C51 C56 54.7(3) . . . . ?
Re1 P1 C51 C52 -127.2(3) . . . . ?
Re1 P1 C45 C50 30.8(4) . . . . ?
Re1 P1 C45 C46 -148.8(3) . . . . ?
Re1 P1 C39 C44 -123.3(3) . . . . ?
Re1 P1 C39 C40 56.6(3) . . . . ?
P1 C51 C56 C55 177.0(3) . . . . ?
P1 C51 C52 C53 -178.1(3) . . . . ?
P1 C45 C50 C49 177.9(4) . . . . ?
P1 C45 C46 C47 -178.5(3) . . . . ?
F2 C20 C21 C22 178.9(3) . . . . ?
N2 C17 C18 C19 173.2(3) . . . . ?
N2 C17 C18 C23 -10.0(5) . . . . ?
N2 C17 C22 C31 7.9(5) . . . . ?
N2 C17 C22 C21 -174.6(3) . . . . ?
N10 C11 C16 C15 -175.7(3) . . . . ?
N10 C11 C12 C13 175.7(3) . . . . ?
C51 P1 C45 C50 153.3(3) . . . . ?
C51 P1 C45 C46 -26.3(3) . . . . ?
C51 P1 C39 C44 114.8(3) . . . . ?
C51 P1 C39 C40 -65.3(3) . . . . ?
C51 C56 C55 C54 1.4(6) . . . . ?
C51 C52 C53 C54 1.1(7) . . . . ?
C17 C18 C23 C24 133.2(4) . . . . ?
C17 C18 C23 C28 -51.9(5) . . . . ?
C17 C22 C31 C32 -136.8(4) . . . . ?
C17 C22 C31 C36 47.3(5) . . . . ?
C17 C22 C21 C20 1.0(5) . . . . ?
C11 C16 C15 C14 0.0(6) . . . . ?
C11 C12 C13 C14 0.1(6) . . . . ?
C45 P1 C51 C56 -72.4(3) . . . . ?
C45 P1 C51 C52 105.8(3) . . . . ?
C45 P1 C39 C44 7.7(4) . . . . ?
C45 P1 C39 C40 -172.4(3) . . . . ?
C45 C50 C49 C48 0.4(7) . . . . ?
C45 C46 C47 C48 0.7(7) . . . . ?
C56 C51 C52 C53 0.0(6) . . . . ?
C56 C55 C54 C53 -0.2(7) . . . . ?
C44 C43 C42 C41 1.0(7) . . . . ?
C40 C41 C42 C43 -0.1(6) . . . . ?
C19 C18 C23 C24 -50.0(5) . . . . ?
C19 C18 C23 C28 124.9(4) . . . . ?
C19 C20 C21 C22 -3.6(6) . . . . ?
C18 C17 C22 C31 -174.6(3) . . . . ?
C18 C17 C22 C21 3.0(5) . . . . ?
C18 C19 C20 F2 179.6(3) . . . . ?
C18 C19 C20 C21 2.1(6) . . . . ?
C18 C23 C28 C27 -174.6(3) . . . . ?
C39 P1 C51 C56 178.0(3) . . . . ?
C39 P1 C51 C52 -3.8(3) . . . . ?
C39 P1 C45 C50 -97.5(3) . . . . ?
C39 P1 C45 C46 82.9(3) . . . . ?
C39 C44 C43 C42 -0.4(6) . . . . ?
C39 C40 C41 C42 -1.2(5) . . . . ?
C24 C23 C28 C27 0.4(5) . . . . ?
C24 C25 C29 F4 -42.9(5) . . . . ?
C24 C25 C29 F5 -163.7(3) . . . . ?
C24 C25 C29 F3 77.2(4) . . . . ?
C23 C24 C25 C26 0.3(5) . . . . ?
C23 C24 C25 C29 -175.0(3) . . . . ?
C52 C51 C56 C55 -1.2(5) . . . . ?
C52 C53 C54 C55 -1.0(7) . . . . ?
C26 C25 C29 F4 141.8(4) . . . . ?
C26 C25 C29 F5 21.0(5) . . . . ?
C26 C25 C29 F3 -98.1(4) . . . . ?
C26 C27 C28 C23 -0.5(6) . . . . ?
C26 C27 C30 F8 161.3(4) . . . . ?
C26 C27 C30 F7 -77.7(5) . . . . ?
C26 C27 C30 F6 40.5(6) . . . . ?
C20 C19 C18 C17 1.9(5) . . . . ?
C20 C19 C18 C23 -175.1(3) . . . . ?
C16 C11 C12 C13 -1.2(5) . . . . ?
C16 C15 C14 F1 179.6(3) . . . . ?
C16 C15 C14 C13 -1.1(6) . . . . ?
C25 C24 C23 C18 174.7(3) . . . . ?
C25 C24 C23 C28 -0.3(5) . . . . ?
C25 C26 C27 C28 0.5(6) . . . . ?
C25 C26 C27 C30 -179.2(4) . . . . ?
C12 C11 C16 C15 1.2(5) . . . . ?
C12 C13 C14 F1 -179.6(3) . . . . ?
C12 C13 C14 C15 1.1(6) . . . . ?
C22 C17 C18 C19 -4.4(5) . . . . ?
C22 C17 C18 C23 172.4(3) . . . . ?
C22 C31 C32 C33 -175.7(3) . . . . ?
C22 C31 C36 C35 175.1(3) . . . . ?
C27 C26 C25 C24 -0.4(6) . . . . ?
C27 C26 C25 C29 174.8(4) . . . . ?
C28 C27 C30 F8 -18.4(6) . . . . ?
C28 C27 C30 F7 102.5(4) . . . . ?
C28 C27 C30 F6 -139.3(4) . . . . ?
C31 C22 C21 C20 178.6(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C31 C32 C33 C37 179.3(4) . . . . ?
C41 C40 C39 P1 -178.1(3) . . . . ?
C41 C40 C39 C44 1.7(5) . . . . ?
C21 C22 C31 C32 45.8(5) . . . . ?
C21 C22 C31 C36 -130.2(4) . . . . ?
C32 C31 C36 C35 -0.8(5) . . . . ?
C32 C33 C34 C35 -0.5(6) . . . . ?
C32 C33 C37 F9A 9.0(7) . . . . ?
C32 C33 C37 F10A -126.2(5) . . . . ?
C32 C33 C37 F11A 120.4(4) . . . . ?
C32 C33 C37 F11B -65.6(6) . . . . ?
C32 C33 C37 F10B -161.4(7) . . . . ?
C32 C33 C37 F9B 36.4(9) . . . . ?
C50 C45 C46 C47 1.9(6) . . . . ?
C43 C44 C39 P1 179.0(3) . . . . ?
C43 C44 C39 C40 -0.9(6) . . . . ?
C34 C35 C36 C31 0.7(5) . . . . ?
C34 C35 C38 F12A 65.2(7) . . . . ?
C34 C35 C38 F13A 176.4(3) . . . . ?
C34 C35 C38 F14A -68.2(6) . . . . ?
C34 C35 C38 F14B -18.6(6) . . . . ?
C34 C35 C38 F13B -126.4(7) . . . . ?
C34 C35 C38 F12B 85.2(15) . . . . ?
C34 C33 C37 F9A -172.1(5) . . . . ?
C34 C33 C37 F10A 52.7(6) . . . . ?
C34 C33 C37 F11A -60.7(5) . . . . ?
C34 C33 C37 F11B 113.3(5) . . . . ?
C34 C33 C37 F10B 17.5(9) . . . . ?
C34 C33 C37 F9B -144.7(7) . . . . ?
C46 C45 C50 C49 -2.5(6) . . . . ?
C36 C31 C32 C33 0.3(5) . . . . ?
C36 C35 C34 C33 0.0(6) . . . . ?
C36 C35 C38 F12A -117.5(7) . . . . ?
C36 C35 C38 F13A -6.3(5) . . . . ?
C36 C35 C38 F14A 109.2(6) . . . . ?
C36 C35 C38 F14B 158.7(5) . . . . ?
C36 C35 C38 F13B 50.9(8) . . . . ?
C36 C35 C38 F12B -97.5(15) . . . . ?
C30 C27 C28 C23 179.3(4) . . . . ?
C38 C35 C34 C33 177.3(3) . . . . ?
C38 C35 C36 C31 -176.6(3) . . . . ?
C47 C48 C49 C50 2.2(8) . . . . ?
C49 C48 C47 C46 -2.8(7) . . . . ?
C37 C33 C34 C35 -179.4(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT601_renphf_darf1        
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 194 Ang**3
RESPONSE: This is due to the extremely large molecules. No residual
solvent could be located.
;
####################################################################### 
# 
# 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_renphf_iprop2
_database_code_depnum_ccdc_archive 'CCDC 2236804'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H36 Cl3 F N2 P Re'
_chemical_formula_sum            'C37 H36 Cl3 F N2 P Re'
_chemical_formula_weight         851.20
_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'
F F 0.0171 0.0103 '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'
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'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z

_cell_length_a                   18.349(4)
_cell_length_b                   10.552(2)
_cell_length_c                   19.299(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.46(3)
_cell_angle_gamma                90
_cell_volume                     3686.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35908
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.653
_shelx_estimated_absorpt_T_min   0.230
_exptl_absorpt_coefficient_mu    3.590
_exptl_absorpt_correction_T_max  0.6075
_exptl_absorpt_correction_T_min  0.2534
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
4 -21 -25 0.2645
28 -10 -23 0.2183
23 18 -29 0.2490
16 30 13 0.2255
-29 -6 -4 0.0945
3 -17 8 0.3468
-18 8 7 0.2650
27 0 7 0.0868
-27 -7 -13 0.1767
-23 9 -7 0.1100
-21 -5 12 0.1558
13 -1 30 0.2416
28 -10 -1 0.2317

_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0309
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         3.351
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
 285 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5929
_reflns_number_total             7171
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.972
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     500
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_gt           0.0252
_refine_ls_restrained_S_all      0.951
_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)+(0.0331P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H40(0.056) H34(0.06) H33(0.072) H46(0.062) H36(0.058) H30(0.06)
 H42(0.065) H37(0.073) H45(0.078) H38(0.077) H39(0.069) H31(0.071) H32(0.07)
 H21(0.08) H13(0.086) H12(0.081) H44(0.09) H16(0.075) H43(0.087) H15(0.094)
 H20(0.09) H19(0.092) H23(0.106) H28A(0.147) H28B(0.147) H28C(0.147) H26(0.103)
 H25A(0.184) H25B(0.184) H25C(0.184) H24A(0.187) H24B(0.187) H24C(0.187)
 H27A(0.203) H27B(0.203) H27C(0.203)
 Fixed X: H40(0.28375) H34(0.392312) H33(0.489169) H46(0.301945) H36(0.384543)
 H30(0.477898) H42(0.487236) H37(0.359102) H45(0.35162) H38(0.296742)
 H39(0.260038) H31(0.575769) H32(0.578408) H21(0.177141) H13(0.131263)
 H12(0.209936) H44(0.467294) H16(0.044701) H43(0.534765) H15(-0.03382)
 H20(0.090909) H19(0.050283) H23(0.10437) H28A(0.340096) H28B(0.357477)
 H28C(0.305307) H26(0.270138) H25A(0.126573) H25B(0.122237) H25C(0.188593)
 H24A(-0.017044) H24B(-0.001833) H24C(-0.007793) H27A(0.197056) H27B(0.259891)
 H27C(0.18378)
 Fixed Y: H40(0.237694) H34(0.576454) H33(0.61523) H46(0.265809) H36(0.102492)
 H30(0.22895) H42(0.439428) H37(-0.104856) H45(0.264742) H38(-0.140255)
 H39(0.030928) H31(0.271675) H32(0.462933) H21(0.750395) H13(-0.060546)
 H12(0.113913) H44(0.351578) H16(0.314685) H43(0.439911) H15(0.140601)
 H20(0.622254) H19(0.437782) H23(0.339376) H28A(0.65247) H28B(0.787424)
 H28C(0.778473) H26(0.67789) H25A(0.203399) H25B(0.141199) H25C(0.235187)
 H24A(0.37291) H24B(0.223557) H24C(0.295682) H27A(0.889477) H27B(0.90454)
 H27C(0.835351)
 Fixed Z: H40(0.837407) H34(0.825275) H33(0.917281) H46(0.592878)
 H36(0.681011) H30(0.799338) H42(0.691486) H37(0.713532) H45(0.488267)
 H38(0.806622) H39(0.87) H31(0.890063) H32(0.951559) H21(0.369439)
 H13(0.642665) H12(0.664657) H44(0.485801) H16(0.728107) H43(0.586353)
 H15(0.702636) H20(0.304079) H19(0.349314) H23(0.532519) H28A(0.458459)
 H28B(0.495311) H28C(0.420393) H26(0.547101) H25A(0.411847) H25B(0.486687)
 H25C(0.47802) H24A(0.484973) H24B(0.489243) H24C(0.415582) H27A(0.474357)
 H27B(0.541925) H27C(0.548737)
;
_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 0.23277(2) 0.47264(2) 0.71963(2) 0.03839(5) Uani 1 1 d . U . . .
P1 P 0.34935(4) 0.35548(7) 0.73275(4) 0.03472(16) Uani 1 1 d . U . . .
Cl2 Cl 0.24994(6) 0.50078(9) 0.84437(4) 0.0588(2) Uani 1 1 d . U . . .
Cl1 Cl 0.31772(5) 0.64166(7) 0.70197(5) 0.0529(2) Uani 1 1 d . U . . .
Cl3 Cl 0.13848(6) 0.63385(10) 0.71276(6) 0.0706(3) Uani 1 1 d . U . . .
N10 N 0.17891(15) 0.3381(2) 0.71263(13) 0.0407(6) Uani 1 1 d . U . . .
N1 N 0.19517(16) 0.4979(2) 0.55442(14) 0.0443(6) Uani 1 1 d . U . . .
C1 C 0.21426(18) 0.4831(3) 0.61350(17) 0.0408(6) Uani 1 1 d . U . . .
F1 F -0.00274(17) -0.0721(3) 0.65792(17) 0.1015(10) Uani 1 1 d . U . . .
C29 C 0.42507(18) 0.3986(3) 0.80297(15) 0.0409(7) Uani 1 1 d . U . . .
C41 C 0.39030(19) 0.3524(3) 0.65287(15) 0.0412(7) Uani 1 1 d . U . . .
C35 C 0.33478(18) 0.1907(3) 0.75495(15) 0.0393(7) Uani 1 1 d . U . . .
C11 C 0.13410(18) 0.2328(3) 0.69714(15) 0.0413(7) Uani 1 1 d . U . . .
C40 C 0.2988(2) 0.1683(3) 0.81175(16) 0.0463(8) Uani 1 1 d . U . . .
H40 H 0.283750 0.237694 0.837407 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4290(2) 0.5135(3) 0.83847(18) 0.0498(8) Uani 1 1 d . U . . .
H34 H 0.392312 0.576454 0.825275 0.060 Uiso 1 1 calc R U . . .
C33 C 0.4867(2) 0.5364(4) 0.89328(19) 0.0600(9) Uani 1 1 d . U . . .
H33 H 0.489169 0.615230 0.917281 0.072 Uiso 1 1 calc R U . . .
C46 C 0.3495(2) 0.3007(3) 0.59196(16) 0.0518(8) Uani 1 1 d . U . . .
H46 H 0.301945 0.265809 0.592878 0.062 Uiso 1 1 calc R U . . .
C36 C 0.3584(2) 0.0884(3) 0.71892(18) 0.0481(8) Uani 1 1 d . U . . .
H36 H 0.384543 0.102492 0.681011 0.058 Uiso 1 1 calc R U . . .
C17 C 0.1666(2) 0.5294(3) 0.48454(17) 0.0476(7) Uani 1 1 d . U . . .
C30 C 0.4801(2) 0.3081(3) 0.82308(17) 0.0503(8) Uani 1 1 d . U . . .
H30 H 0.477898 0.228950 0.799338 0.060 Uiso 1 1 calc R U . . .
C42 C 0.4592(2) 0.4039(3) 0.65030(19) 0.0539(8) Uani 1 1 d . U . . .
H42 H 0.487236 0.439428 0.691486 0.065 Uiso 1 1 calc R U . . .
C37 C 0.3436(2) -0.0350(3) 0.7386(2) 0.0607(10) Uani 1 1 d . U . . .
H37 H 0.359102 -0.104856 0.713532 0.073 Uiso 1 1 calc R U . . .
C45 C 0.3790(3) 0.3005(4) 0.52972(18) 0.0653(10) Uani 1 1 d . U . . .
H45 H 0.351620 0.264742 0.488267 0.078 Uiso 1 1 calc R U . . .
C38 C 0.3070(3) -0.0560(3) 0.7938(2) 0.0638(11) Uani 1 1 d . U . . .
H38 H 0.296742 -0.140255 0.806622 0.077 Uiso 1 1 calc R U . . .
C39 C 0.2848(2) 0.0457(3) 0.83121(19) 0.0574(9) Uani 1 1 d . U . . .
H39 H 0.260038 0.030928 0.870000 0.069 Uiso 1 1 calc R U . . .
C14 C 0.0426(2) 0.0304(4) 0.6699(2) 0.0648(10) Uani 1 1 d . U . . .
C31 C 0.5379(2) 0.3327(4) 0.87745(18) 0.0595(9) Uani 1 1 d . U . . .
H31 H 0.575769 0.271675 0.890063 0.071 Uiso 1 1 calc R U . . .
C32 C 0.5400(2) 0.4468(4) 0.91321(18) 0.0584(9) Uani 1 1 d . U . . .
H32 H 0.578408 0.462933 0.951559 0.070 Uiso 1 1 calc R U . . .
C18 C 0.1138(2) 0.4491(4) 0.4475(2) 0.0600(9) Uani 1 1 d . U . . .
C22 C 0.1922(2) 0.6416(3) 0.45834(18) 0.0576(9) Uani 1 1 d . U . . .
C21 C 0.1619(3) 0.6746(4) 0.38944(19) 0.0666(11) Uani 1 1 d . U . . .
H21 H 0.177141 0.750395 0.369439 0.080 Uiso 1 1 calc R U . . .
C13 C 0.1141(3) 0.0172(4) 0.6590(2) 0.0720(12) Uani 1 1 d . U . . .
H13 H 0.131263 -0.060546 0.642665 0.086 Uiso 1 1 calc R U . . .
C12 C 0.1602(2) 0.1197(4) 0.6723(2) 0.0674(11) Uani 1 1 d . U . . .
H12 H 0.209936 0.113913 0.664657 0.081 Uiso 1 1 calc R U . . .
C44 C 0.4475(3) 0.3520(4) 0.5283(2) 0.0747(12) Uani 1 1 d . U . . .
H44 H 0.467294 0.351578 0.485801 0.090 Uiso 1 1 calc R U . . .
C16 C 0.0623(2) 0.2393(4) 0.7095(2) 0.0625(10) Uani 1 1 d . U . . .
H16 H 0.044701 0.314685 0.728107 0.075 Uiso 1 1 calc R U . . .
C43 C 0.4876(3) 0.4039(4) 0.5879(2) 0.0728(11) Uani 1 1 d . U . . .
H43 H 0.534765 0.439911 0.586353 0.087 Uiso 1 1 calc R U . . .
C15 C 0.0160(2) 0.1365(4) 0.6950(3) 0.0781(13) Uani 1 1 d . U . . .
H15 H -0.033820 0.140601 0.702636 0.094 Uiso 1 1 calc R U . . .
C20 C 0.1105(3) 0.5986(5) 0.3509(2) 0.0751(12) Uani 1 1 d . U . . .
H20 H 0.090909 0.622254 0.304079 0.090 Uiso 1 1 calc R U . . .
C19 C 0.0862(3) 0.4883(5) 0.3779(2) 0.0769(12) Uani 1 1 d . U . . .
H19 H 0.050283 0.437782 0.349314 0.092 Uiso 1 1 calc R U . . .
C23 C 0.0911(3) 0.3274(5) 0.4806(3) 0.0884(14) Uani 1 1 d . U . . .
H23 H 0.104370 0.339376 0.532519 0.106 Uiso 1 1 calc R U . . .
C28 C 0.3199(3) 0.7364(5) 0.4658(3) 0.0982(16) Uani 1 1 d . U . . .
H28A H 0.340096 0.652470 0.458459 0.147 Uiso 1 1 calc R U . . .
H28B H 0.357477 0.787424 0.495311 0.147 Uiso 1 1 calc R U . . .
H28C H 0.305307 0.778473 0.420393 0.147 Uiso 1 1 calc R U . . .
C26 C 0.2537(3) 0.7226(4) 0.5015(2) 0.0857(15) Uani 1 1 d . U . . .
H26 H 0.270138 0.677890 0.547101 0.103 Uiso 1 1 calc R U . . .
C25 C 0.1360(3) 0.2173(5) 0.4627(4) 0.122(2) Uani 1 1 d . U . . .
H25A H 0.126573 0.203399 0.411847 0.184 Uiso 1 1 calc R U . . .
H25B H 0.122237 0.141199 0.486687 0.184 Uiso 1 1 calc R U . . .
H25C H 0.188593 0.235187 0.478020 0.184 Uiso 1 1 calc R U . . .
C24 C 0.0089(3) 0.3027(6) 0.4663(4) 0.124(2) Uani 1 1 d . U . . .
H24A H -0.017044 0.372910 0.484973 0.187 Uiso 1 1 calc R U . . .
H24B H -0.001833 0.223557 0.489243 0.187 Uiso 1 1 calc R U . . .
H24C H -0.007793 0.295682 0.415582 0.187 Uiso 1 1 calc R U . . .
C27 C 0.2207(5) 0.8493(6) 0.5181(3) 0.135(3) Uani 1 1 d . U . . .
H27A H 0.197056 0.889477 0.474357 0.203 Uiso 1 1 calc R U . . .
H27B H 0.259891 0.904540 0.541925 0.203 Uiso 1 1 calc R U . . .
H27C H 0.183780 0.835351 0.548737 0.203 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 P1 2.4476(9) . ?
Re1 Cl2 2.3946(10) . ?
Re1 Cl1 2.4294(9) . ?
Re1 Cl3 2.4144(10) . ?
Re1 N10 1.722(3) . ?
Re1 C1 2.023(3) . ?
P1 C29 1.832(3) . ?
P1 C41 1.823(3) . ?
P1 C35 1.821(3) . ?
N10 C11 1.385(4) . ?
N1 C1 1.147(4) . ?
N1 C17 1.404(4) . ?
F1 C14 1.361(4) . ?
C29 C34 1.389(4) . ?
C29 C30 1.397(5) . ?
C41 C46 1.397(4) . ?
C41 C42 1.385(5) . ?
C35 C40 1.390(4) . ?
C35 C36 1.392(4) . ?
C11 C12 1.400(5) . ?
C11 C16 1.380(5) . ?
C40 H40 0.9500 . ?
C40 C39 1.383(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.389(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.369(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.396(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.396(5) . ?
C17 C18 1.392(5) . ?
C17 C22 1.399(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.389(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.374(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.392(5) . ?
C39 H39 0.9500 . ?
C14 C13 1.370(6) . ?
C14 C15 1.345(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(5) . ?
C32 H32 0.9500 . ?
C18 C19 1.418(6) . ?
C18 C23 1.523(6) . ?
C22 C21 1.399(5) . ?
C22 C26 1.546(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.361(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(5) . ?
C12 H12 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.373(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.378(5) . ?
C43 H43 0.9500 . ?
C15 H15 0.9500 . ?
C20 H20 0.9500 . ?
C20 C19 1.379(7) . ?
C19 H19 0.9500 . ?
C23 H23 1.0000 . ?
C23 C25 1.497(8) . ?
C23 C24 1.511(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.497(8) . ?
C26 H26 1.0000 . ?
C26 C27 1.524(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 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 P1 89.44(4) . . ?
Cl2 Re1 Cl1 93.93(4) . . ?
Cl2 Re1 Cl3 86.71(4) . . ?
Cl1 Re1 P1 79.36(3) . . ?
Cl3 Re1 P1 165.42(3) . . ?
Cl3 Re1 Cl1 86.88(4) . . ?
N10 Re1 P1 94.15(9) . . ?
N10 Re1 Cl2 99.21(9) . . ?
N10 Re1 Cl1 165.30(9) . . ?
N10 Re1 Cl3 100.35(10) . . ?
N10 Re1 C1 88.11(12) . . ?
C1 Re1 P1 97.52(10) . . ?
C1 Re1 Cl2 169.54(9) . . ?
C1 Re1 Cl1 79.78(9) . . ?
C1 Re1 Cl3 84.62(9) . . ?
C29 P1 Re1 119.67(11) . . ?
C41 P1 Re1 113.34(11) . . ?
C41 P1 C29 105.21(15) . . ?
C35 P1 Re1 110.30(11) . . ?
C35 P1 C29 100.71(14) . . ?
C35 P1 C41 106.18(14) . . ?
C11 N10 Re1 172.1(2) . . ?
C1 N1 C17 172.6(3) . . ?
N1 C1 Re1 170.6(3) . . ?
C34 C29 P1 123.6(3) . . ?
C34 C29 C30 118.9(3) . . ?
C30 C29 P1 117.5(2) . . ?
C46 C41 P1 118.7(3) . . ?
C42 C41 P1 121.9(3) . . ?
C42 C41 C46 119.3(3) . . ?
C40 C35 P1 117.1(2) . . ?
C40 C35 C36 119.3(3) . . ?
C36 C35 P1 123.6(2) . . ?
N10 C11 C12 122.2(3) . . ?
C16 C11 N10 118.2(3) . . ?
C16 C11 C12 119.5(3) . . ?
C35 C40 H40 119.8 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
C29 C34 H34 120.1 . . ?
C33 C34 C29 119.9(3) . . ?
C33 C34 H34 120.1 . . ?
C34 C33 H33 119.5 . . ?
C32 C33 C34 120.9(3) . . ?
C32 C33 H33 119.5 . . ?
C41 C46 H46 120.2 . . ?
C45 C46 C41 119.7(4) . . ?
C45 C46 H46 120.2 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C18 C17 N1 117.9(3) . . ?
C18 C17 C22 125.2(3) . . ?
C22 C17 N1 116.9(3) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(3) . . ?
C31 C30 H30 119.7 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.4(4) . . ?
C43 C42 H42 119.8 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(3) . . ?
C38 C37 H37 119.8 . . ?
C46 C45 H45 119.9 . . ?
C44 C45 C46 120.1(4) . . ?
C44 C45 H45 119.9 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C40 C39 C38 119.8(4) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
F1 C14 C13 117.9(4) . . ?
C15 C14 F1 118.3(4) . . ?
C15 C14 C13 123.7(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.7(4) . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.0(3) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C17 C18 C19 114.8(4) . . ?
C17 C18 C23 120.8(4) . . ?
C19 C18 C23 124.3(4) . . ?
C17 C22 C26 122.1(3) . . ?
C21 C22 C17 116.7(4) . . ?
C21 C22 C26 121.1(4) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C14 C13 H13 121.1 . . ?
C14 C13 C12 117.9(4) . . ?
C12 C13 H13 121.1 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.1(4) . . ?
C13 C12 H12 119.9 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.5(4) . . ?
C43 C44 H44 119.8 . . ?
C11 C16 H16 120.0 . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C14 C15 C16 118.8(4) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
C21 C20 H20 119.0 . . ?
C21 C20 C19 122.0(4) . . ?
C19 C20 H20 119.0 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.1(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C23 H23 106.0 . . ?
C25 C23 C18 111.0(5) . . ?
C25 C23 H23 106.0 . . ?
C25 C23 C24 113.3(4) . . ?
C24 C23 C18 113.8(5) . . ?
C24 C23 H23 106.0 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C22 C26 H26 107.5 . . ?
C28 C26 C22 112.4(4) . . ?
C28 C26 H26 107.5 . . ?
C28 C26 C27 113.1(4) . . ?
C27 C26 C22 108.5(5) . . ?
C27 C26 H26 107.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 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 P1 C29 C34 -17.5(3) . . . . ?
Re1 P1 C29 C30 160.1(2) . . . . ?
Re1 P1 C41 C46 -58.7(3) . . . . ?
Re1 P1 C41 C42 118.9(3) . . . . ?
Re1 P1 C35 C40 -52.3(3) . . . . ?
Re1 P1 C35 C36 128.6(3) . . . . ?
P1 C29 C34 C33 177.1(3) . . . . ?
P1 C29 C30 C31 -178.0(3) . . . . ?
P1 C41 C46 C45 178.2(3) . . . . ?
P1 C41 C42 C43 -177.7(3) . . . . ?
P1 C35 C40 C39 179.1(3) . . . . ?
P1 C35 C36 C37 -178.7(3) . . . . ?
N10 C11 C12 C13 178.7(4) . . . . ?
N10 C11 C16 C15 -179.8(4) . . . . ?
N1 C17 C18 C19 178.6(3) . . . . ?
N1 C17 C18 C23 -3.2(6) . . . . ?
N1 C17 C22 C21 -178.1(3) . . . . ?
N1 C17 C22 C26 4.9(6) . . . . ?
F1 C14 C13 C12 -178.8(4) . . . . ?
F1 C14 C15 C16 177.8(4) . . . . ?
C29 P1 C41 C46 168.8(3) . . . . ?
C29 P1 C41 C42 -13.7(3) . . . . ?
C29 P1 C35 C40 75.1(3) . . . . ?
C29 P1 C35 C36 -104.1(3) . . . . ?
C29 C34 C33 C32 -0.2(6) . . . . ?
C29 C30 C31 C32 1.6(6) . . . . ?
C41 P1 C29 C34 111.3(3) . . . . ?
C41 P1 C29 C30 -71.1(3) . . . . ?
C41 P1 C35 C40 -175.5(3) . . . . ?
C41 P1 C35 C36 5.4(3) . . . . ?
C41 C46 C45 C44 -0.6(6) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C35 P1 C29 C34 -138.5(3) . . . . ?
C35 P1 C29 C30 39.1(3) . . . . ?
C35 P1 C41 C46 62.6(3) . . . . ?
C35 P1 C41 C42 -119.9(3) . . . . ?
C35 C40 C39 C38 0.2(6) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C11 C16 C15 C14 1.1(7) . . . . ?
C40 C35 C36 C37 2.1(5) . . . . ?
C34 C29 C30 C31 -0.2(5) . . . . ?
C34 C33 C32 C31 1.6(6) . . . . ?
C46 C41 C42 C43 -0.2(5) . . . . ?
C46 C45 C44 C43 0.0(6) . . . . ?
C36 C35 C40 C39 -1.8(5) . . . . ?
C36 C37 C38 C39 -0.6(7) . . . . ?
C17 C18 C19 C20 -0.5(6) . . . . ?
C17 C18 C23 C25 -93.2(5) . . . . ?
C17 C18 C23 C24 137.6(5) . . . . ?
C17 C22 C21 C20 -0.6(6) . . . . ?
C17 C22 C26 C28 120.0(5) . . . . ?
C17 C22 C26 C27 -114.2(4) . . . . ?
C30 C29 C34 C33 -0.5(5) . . . . ?
C30 C31 C32 C33 -2.3(6) . . . . ?
C42 C41 C46 C45 0.7(5) . . . . ?
C37 C38 C39 C40 1.0(7) . . . . ?
C45 C44 C43 C42 0.5(6) . . . . ?
C14 C13 C12 C11 0.8(7) . . . . ?
C18 C17 C22 C21 0.1(6) . . . . ?
C18 C17 C22 C26 -176.9(4) . . . . ?
C22 C17 C18 C19 0.4(6) . . . . ?
C22 C17 C18 C23 178.7(4) . . . . ?
C22 C21 C20 C19 0.6(7) . . . . ?
C21 C22 C26 C28 -56.9(6) . . . . ?
C21 C22 C26 C27 68.9(6) . . . . ?
C21 C20 C19 C18 0.0(7) . . . . ?
C13 C14 C15 C16 1.3(8) . . . . ?
C12 C11 C16 C15 -2.4(6) . . . . ?
C16 C11 C12 C13 1.4(6) . . . . ?
C15 C14 C13 C12 -2.3(8) . . . . ?
C19 C18 C23 C25 84.9(6) . . . . ?
C19 C18 C23 C24 -44.3(7) . . . . ?
C23 C18 C19 C20 -178.6(5) . . . . ?
C26 C22 C21 C20 176.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_renphf_iprop2       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: The data set was recorded using automated data 
collection routine of the IPDS T2. 
;
####################################################################### 
# 
# 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_renphf_tripp2
_database_code_depnum_ccdc_archive 'CCDC 2236810'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_renphf_tripp2       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).
RESPONSE: This results from the use of the automated data collection 
routine of the IPDS T2 and an interference with the large unit cell
;

_vrf_PLAT602_renphf_tripp2       
;
PROBLEM: Solvent Accessible VOID(S) in Structure ........
RESPONSE: The voids result from the packing of the extremely large 
molecules. No solvent could be detetcted. 
;
# end Validation Reply Form

_audit_creation_date             2022-11-08
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C40 H51 Cl1.5 F0.5 N1.5 Re0.5)'
_chemical_formula_sum            'C80 H102 Cl3 F N3 Re'
_chemical_formula_weight         1417.19
_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'
F F 0.0171 0.0103 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   24.4087(9)
_cell_length_b                   25.0277(7)
_cell_length_c                   28.2885(13)
_cell_angle_alpha                90
_cell_angle_beta                 108.962(3)
_cell_angle_gamma                90
_cell_volume                     16343.5(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    42512
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.83
_cell_measurement_theta_min      3.25
_shelx_estimated_absorpt_T_max   0.497
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.5367
_exptl_absorpt_correction_T_min  0.3661
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   
;
P. Coppens in "Crystallographic Computing" ed F.R Ahmed, S.R. Hall 
and C.P.Huber, Copenhagen, Munksgaard, (1979) pp 255-270
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 28 -7 0.5793
2 2 -25 0.3125
-2 -2 17 0.2132
-7 -16 -7 0.3175
-12 -4 1 0.2490
18 -5 1 0.0516
19 1 -26 0.2860
-20 -17 25 0.3717

_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0901
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            107340
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
 172 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17424
_reflns_number_total             32003
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.171
_refine_diff_density_min         -1.513
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1595
_refine_ls_number_reflns         32003
_refine_ls_number_restraints     2108
_refine_ls_R_factor_all          0.1130
_refine_ls_R_factor_gt           0.0524
_refine_ls_restrained_S_all      0.859
_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)+(0.0629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1346
_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
 C78-C85 \\sim C78-C85A
 with sigma of 0.02
 C86-C85 \\sim C86A-C85A
 with sigma of 0.02
 C85-C87 \\sim C85A-C87A
 with sigma of 0.02
 C78-C86 \\sim C78-C86A
 with sigma of 0.04
 C78-C87 \\sim C78-C87A
 with sigma of 0.04
 C86-C87 \\sim C86A-C87A
 with sigma of 0.04
 C122-C128 \\sim C122-C5
 with sigma of 0.02
 C130-C128 \\sim C8-C5
 with sigma of 0.02
 C129-C128 \\sim C7-C5
 with sigma of 0.02
 C122-C130 \\sim C122-C8
 with sigma of 0.04
 C122-C129 \\sim C122-C7
 with sigma of 0.04
 C130-C129 \\sim C8-C7
 with sigma of 0.04
 C6-C112 \\sim C114-C1D
 with sigma of 0.02
 C106-C166 \\sim C106-C1E
 with sigma of 0.04
 C106-C112 \\sim C106-C1D
 with sigma of 0.02
 C112-C166 \\sim C1D-C1E
 with sigma of 0.02
 C6-C106 \\sim C114-C106
 with sigma of 0.04
 C6-C166 \\sim C114-C1E
 with sigma of 0.04
 C26-C9 \\sim C26-C9A
 with sigma of 0.02
 C9-C15 \\sim C9A-C15A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C26-C15 \\sim C26-C15A
 with sigma of 0.04
 C26-C10 \\sim C26-C10A
 with sigma of 0.04
 C15-C10 \\sim C15A-C10A
 with sigma of 0.04
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C122) \\sim Ueq, Uanis(C121) \\sim Ueq, Uanis(C120) \\sim Ueq,
Uanis(C119) \\sim Ueq, Uanis(C124) \\sim Ueq, Uanis(C123) \\sim Ueq: with sigma
of 0.1 and sigma for terminal atoms of 0.2
Uanis(C118) = Uanis(C116) = Uanis(C117)
Uanis(C109) = Uanis(C110) = Uanis(C111)
Uanis(C85) = Uanis(C85A) = Uanis(C86A) = Uanis(C86) = Uanis(C87A) = Uanis(C87)
Uanis(C128) = Uanis(C129) = Uanis(C130)
Uanis(C130) = Uanis(C8) = Uanis(C5) = Uanis(C128) = Uanis(C7) = Uanis(C129)
Uanis(C9A) = Uanis(C9) = Uanis(C10) = Uanis(C10A) = Uanis(C15A) = Uanis(C15)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C114)=Sof(H11M)=Sof(H11N)=Sof(H11O)=Sof(C1D)=Sof(H1D)=Sof(C1E)=Sof(H1EA)=
 Sof(H1EB)=Sof(H1EC)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C112)=Sof(H112)=Sof(C166)=Sof(H16P)=
 Sof(H16Q)=Sof(H16R)=FVAR(1)
 Sof(C5)=Sof(H5)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(H8C)=1-FVAR(2)
 Sof(C130)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C129)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C128)=Sof(H128)=FVAR(2)
 Sof(C87A)=Sof(H87D)=Sof(H87E)=Sof(H87F)=Sof(C85A)=Sof(H85A)=Sof(C86A)=
 Sof(H86D)=Sof(H86E)=Sof(H86F)=1-FVAR(3)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C85)=Sof(H85)=Sof(C87)=Sof(H87A)=
 Sof(H87B)=Sof(H87C)=FVAR(3)
 Sof(C9A)=Sof(H9A)=Sof(C15A)=Sof(H15P)=Sof(H15Q)=Sof(H15R)=Sof(C10A)=Sof(H10D)=
 Sof(H10E)=Sof(H10F)=1-FVAR(4)
 Sof(C9)=Sof(H9)=Sof(C15)=Sof(H15M)=Sof(H15N)=Sof(H15O)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=FVAR(4)
7.a Ternary CH refined with riding coordinates:
 C50(H50), C29(H29), C65(H65), C146(H146), C44(H44), C88(H88), C152(H152),
 C71(H71), C131(H131), C35(H35), C167(H167), C82(H82), C161(H161), C68(H68),
 C164(H164), C109(H109), C149(H149), C47(H47), C116(H116), C125(H125),
 C112(H112), C128(H128), C85(H85), C1D(H1D), C5(H5), C85A(H85A), C9(H9),
 C9A(H9A)
7.b Me refined with riding coordinates:
 C51(H51A,H51B,H51C), C147(H14A,H14B,H14C), C45(H45A,H45B,H45C), C74(H74A,H74B,
 H74C), C90(H90A,H90B,H90C), C148(H14D,H14E,H14F), C52(H52A,H52B,H52C),
 C72(H72A,H72B,H72C), C89(H89A,H89B,H89C), C6(H6A,H6B,H6C), C73(H73A,H73B,H73C),
  C67(H67A,H67B,H67C), C83(H83A,H83B,H83C), C37(H37A,H37B,H37C), C163(H16A,H16B,
 H16C), C153(H15A,H15B,H15C), C36(H36A,H36B,H36C), C168(H16D,H16E,H16F),
 C154(H15D,H15E,H15F), C165(H16G,H16H,H16I), C31(H31A,H31B,H31C), C169(H16J,
 H16K,H16L), C162(H16M,H16N,H16O), C69(H69A,H69B,H69C), C46(H46A,H46B,H46C),
 C30(H30A,H30B,H30C), C70(H70A,H70B,H70C), C111(H11A,H11B,H11C), C118(H11D,H11E,
 H11F), C166(H16P,H16Q,H16R), C110(H11G,H11H,H11I), C126(H12D,H12E,H12F),
 C117(H11J,H11K,H11L), C127(H12G,H12H,H12I), C132(H13D,H13E,H13F), C133(H13G,
 H13H,H13I), C66(H66A,H66B,H66C), C84(H84A,H84B,H84C), C151(H15G,H15H,H15I),
 C48(H48A,H48B,H48C), C150(H15J,H15K,H15L), C49(H49A,H49B,H49C), C114(H11M,H11N,
 H11O), C1E(H1EA,H1EB,H1EC)
7.c Aromatic/amide H refined with riding coordinates:
 C57(H57), C56(H56), C42(H42), C55(H55), C79(H79), C77(H77), C137(H137),
 C19(H19), C138(H138), C157(H157), C21(H21), C61(H61), C142(H142), C20(H20),
 C144(H144), C63(H63), C159(H159), C16(H16), C92(H92), C99(H99), C25(H25),
 C27(H27), C100(H100), C12(H12), C40(H40), C101(H101), C107(H107), C96(H96),
 C136(H136), C95(H95), C121(H121), C93(H93), C123(H123), C105(H105), C14(H14),
 C13(H13)
7.d Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C130(H13A,H13B,H13C), C129(H12A,H12B,H12C), C87(H87A,
 H87B,H87C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C87A(H87D,H87E,H87F), C86A(H86D,
 H86E,H86F), C15(H15M,H15N,H15O), C10(H10A,H10B,H10C), C15A(H15P,H15Q,H15R),
 C10A(H10D,H10E,H10F)
;
_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
Re2 Re 0.76947(2) 0.75918(2) 0.54267(2) 0.03809(7) Uani 1 1 d . U . . .
Re1 Re 0.26293(2) 0.73494(2) 0.53691(2) 0.04699(8) Uani 1 1 d . U . . .
Cl6 Cl 0.67782(8) 0.76747(7) 0.55647(9) 0.0726(6) Uani 1 1 d . U . . .
Cl5 Cl 0.85482(9) 0.75237(8) 0.51851(10) 0.0858(7) Uani 1 1 d . U . . .
N4 N 0.7604(2) 0.63064(18) 0.53822(19) 0.0365(11) Uani 1 1 d . U . . .
C4 C 0.7634(2) 0.6764(2) 0.5396(2) 0.0389(12) Uani 1 1 d . U . . .
C139 C 0.7265(2) 0.5530(2) 0.4869(2) 0.0357(11) Uani 1 1 d . U . . .
C134 C 0.7548(2) 0.5752(2) 0.5342(2) 0.0355(12) Uani 1 1 d . U . . .
C135 C 0.7786(2) 0.5445(2) 0.5777(2) 0.0388(12) Uani 1 1 d . U . . .
Cl4 Cl 0.71548(11) 0.75522(8) 0.45674(7) 0.0823(6) Uani 1 1 d . U . . .
Cl3 Cl 0.26225(8) 0.81270(7) 0.48725(8) 0.0687(5) Uani 1 1 d . U . . .
Cl1 Cl 0.27590(7) 0.68678(7) 0.46950(7) 0.0603(5) Uani 1 1 d . U . . .
Cl2 Cl 0.26413(9) 0.64877(9) 0.57580(10) 0.0868(7) Uani 1 1 d . U . . .
N2 N 0.40178(18) 0.74769(19) 0.57762(17) 0.0395(11) Uani 1 1 d . U . . .
C57 C 0.5532(2) 0.7382(3) 0.5835(2) 0.0451(14) Uani 1 1 d . U . . .
H57 H 0.575969 0.724805 0.564532 0.054 Uiso 1 1 calc R U . . .
N1 N 0.12434(19) 0.72593(19) 0.48590(19) 0.0400(11) Uani 1 1 d . U . . .
C2 C 0.3529(2) 0.7419(3) 0.5637(2) 0.0475(14) Uani 1 1 d . U . . .
C58 C 0.4933(2) 0.7315(2) 0.5658(2) 0.0360(12) Uani 1 1 d . U . . .
C53 C 0.4626(2) 0.7538(2) 0.5948(2) 0.0365(12) Uani 1 1 d . U . . .
C76 C 0.4497(3) 0.7285(3) 0.4725(2) 0.0504(14) Uani 1 1 d . U . . .
C1 C 0.1734(2) 0.7274(3) 0.5024(2) 0.0477(15) Uani 1 1 d . U . . .
C56 C 0.5802(2) 0.7643(3) 0.6285(3) 0.0560(18) Uani 1 1 d . U . . .
H56 H 0.621202 0.767468 0.640514 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0396(2) 0.7445(3) 0.4154(2) 0.0460(13) Uani 1 1 d . U . . .
C43 C 0.1018(3) 0.7288(2) 0.3622(3) 0.0476(14) Uani 1 1 d . U . . .
C75 C 0.4638(2) 0.7024(2) 0.5188(2) 0.0392(12) Uani 1 1 d . U . . .
C17 C 0.0636(2) 0.7253(2) 0.4646(2) 0.0410(13) Uani 1 1 d . U . . .
C38 C 0.0779(2) 0.7651(3) 0.3879(2) 0.0459(13) Uani 1 1 d . U . . .
C42 C 0.1425(3) 0.7487(3) 0.3413(3) 0.0587(17) Uani 1 1 d . U . . .
H42 H 0.160094 0.724750 0.324551 0.070 Uiso 1 1 calc R U . . .
C80 C 0.4498(3) 0.6479(3) 0.5209(3) 0.0518(14) Uani 1 1 d . U . . .
C55 C 0.5483(3) 0.7852(3) 0.6553(3) 0.0541(17) Uani 1 1 d . U . . .
H55 H 0.567429 0.803601 0.685546 0.065 Uiso 1 1 calc R U . . .
C54 C 0.4879(2) 0.7805(3) 0.6396(2) 0.0428(13) Uani 1 1 d . U . . .
C79 C 0.4214(3) 0.6216(3) 0.4771(3) 0.0690(19) Uani 1 1 d . U . . .
H79 H 0.411603 0.585019 0.478636 0.083 Uiso 1 1 calc R U . . .
C51 C 0.1376(3) 0.6339(3) 0.3854(3) 0.067(2) Uani 1 1 d . U . . .
H51A H 0.152225 0.644923 0.420566 0.100 Uiso 1 1 calc R U . . .
H51B H 0.124710 0.596668 0.383295 0.100 Uiso 1 1 calc R U . . .
H51C H 0.168493 0.637380 0.370541 0.100 Uiso 1 1 calc R U . . .
C77 C 0.4208(3) 0.6988(4) 0.4292(3) 0.072(2) Uani 1 1 d . U . . .
H77 H 0.410982 0.716020 0.397632 0.086 Uiso 1 1 calc R U . . .
C50 C 0.0868(3) 0.6694(2) 0.3573(3) 0.0499(15) Uani 1 1 d . U . . .
H50 H 0.055264 0.663491 0.372060 0.060 Uiso 1 1 calc R U . . .
N20 N 0.8065(2) 0.7607(2) 0.6054(2) 0.0509(12) Uani 1 1 d . U . . .
C137 C 0.7446(3) 0.4665(2) 0.5268(3) 0.0509(15) Uani 1 1 d . U . . .
H137 H 0.740868 0.428741 0.524362 0.061 Uiso 1 1 calc R U . . .
N3 N 0.7605(2) 0.88709(19) 0.5293(2) 0.0426(12) Uani 1 1 d . U . . .
C19 C -0.0285(3) 0.7089(3) 0.4726(3) 0.0594(18) Uani 1 1 d . U . . .
H19 H -0.052490 0.697792 0.491353 0.071 Uiso 1 1 calc R U . . .
N10 N 0.2545(2) 0.7689(3) 0.5861(2) 0.0639(15) Uani 1 1 d . U . . .
C18 C 0.0315(2) 0.7067(3) 0.4941(2) 0.0453(14) Uani 1 1 d . U . . .
C155 C 0.7010(2) 0.5871(2) 0.4418(2) 0.0372(12) Uani 1 1 d . U . . .
C160 C 0.7306(3) 0.5962(2) 0.4082(2) 0.0452(14) Uani 1 1 d . U . . .
C60 C 0.4347(3) 0.7741(2) 0.7019(2) 0.0454(13) Uani 1 1 d . U . . .
C91 C 0.8352(3) 0.7618(3) 0.6561(2) 0.0554(15) Uani 1 1 d . U . . .
C138 C 0.7223(3) 0.4977(2) 0.4839(2) 0.0424(13) Uani 1 1 d . U . . .
H138 H 0.704090 0.481085 0.452492 0.051 Uiso 1 1 calc R U . . .
C156 C 0.6455(3) 0.6102(2) 0.4324(3) 0.0454(14) Uani 1 1 d . U . . .
C98 C 0.7649(3) 0.9604(3) 0.4759(3) 0.0554(17) Uani 1 1 d . U . . .
C59 C 0.4535(3) 0.8057(2) 0.6689(2) 0.0434(13) Uani 1 1 d . U . . .
C157 C 0.6215(3) 0.6398(3) 0.3895(3) 0.0591(17) Uani 1 1 d . U . . .
H157 H 0.583907 0.654461 0.383032 0.071 Uiso 1 1 calc R U . . .
C3 C 0.7661(3) 0.8422(2) 0.5341(2) 0.0434(14) Uani 1 1 d . U . . .
C21 C -0.0207(3) 0.7447(3) 0.3961(3) 0.0626(19) Uani 1 1 d . U . . .
H21 H -0.039209 0.757340 0.363020 0.075 Uiso 1 1 calc R U . . .
C61 C 0.4081(3) 0.7998(3) 0.7329(3) 0.0532(16) Uani 1 1 d . U . . .
H61 H 0.395711 0.779146 0.755711 0.064 Uiso 1 1 calc R U . . .
C23 C 0.0603(3) 0.6861(3) 0.5457(3) 0.0503(14) Uani 1 1 d . U . . .
C141 C 0.7774(3) 0.5842(2) 0.6593(3) 0.0517(15) Uani 1 1 d . U . . .
C24 C 0.0637(3) 0.7176(3) 0.5866(3) 0.0589(15) Uani 1 1 d . U . . .
C142 C 0.8081(4) 0.6022(3) 0.7069(3) 0.0664(19) Uani 1 1 d . U . . .
H142 H 0.786996 0.613871 0.727986 0.080 Uiso 1 1 calc R U . . .
C140 C 0.8088(3) 0.5692(2) 0.6276(2) 0.0447(13) Uani 1 1 d . U . . .
C158 C 0.6505(3) 0.6487(3) 0.3555(3) 0.0614(17) Uani 1 1 d . U . . .
C29 C 0.0393(3) 0.7736(3) 0.5810(3) 0.074(2) Uani 1 1 d . U . . .
H29 H 0.007481 0.774250 0.548133 0.089 Uiso 1 1 calc R U . . .
C97 C 0.7563(3) 0.9419(2) 0.5197(3) 0.0465(15) Uani 1 1 d . U . . .
C20 C -0.0538(3) 0.7272(3) 0.4236(3) 0.068(2) Uani 1 1 d . U . . .
H20 H -0.094774 0.727495 0.409233 0.081 Uiso 1 1 calc R U . . .
C64 C 0.4428(3) 0.8603(3) 0.6649(3) 0.0532(15) Uani 1 1 d . U . . .
C144 C 0.8963(3) 0.5904(3) 0.6929(3) 0.075(2) Uani 1 1 d . U . . .
H144 H 0.937440 0.592376 0.704528 0.090 Uiso 1 1 calc R U . . .
C63 C 0.4160(3) 0.8847(3) 0.6962(3) 0.0583(18) Uani 1 1 d . U . . .
H63 H 0.408902 0.922124 0.693574 0.070 Uiso 1 1 calc R U . . .
C62 C 0.3995(3) 0.8552(3) 0.7309(3) 0.0540(16) Uani 1 1 d . U . . .
C11 C 0.2446(3) 0.7970(3) 0.6252(3) 0.0592(17) Uani 1 1 d . U . . .
C159 C 0.7045(3) 0.6262(3) 0.3650(3) 0.0576(17) Uani 1 1 d . U . . .
H159 H 0.724624 0.631326 0.341641 0.069 Uiso 1 1 calc R U . . .
C103 C 0.7740(4) 0.9206(3) 0.4388(3) 0.0672(17) Uani 1 1 d . U . . .
C16 C 0.2375(4) 0.7696(4) 0.6644(3) 0.081(2) Uani 1 1 d . U . . .
H16 H 0.240376 0.731758 0.665594 0.097 Uiso 1 1 calc R U . . .
C145 C 0.8694(3) 0.5738(3) 0.6443(3) 0.0617(17) Uani 1 1 d . U . . .
C39 C 0.0926(3) 0.8192(3) 0.3902(3) 0.0529(15) Uani 1 1 d . U . . .
C28 C 0.0843(3) 0.6339(3) 0.5514(3) 0.0555(15) Uani 1 1 d . U . . .
C65 C 0.4446(3) 0.7144(3) 0.7064(3) 0.0578(16) Uani 1 1 d . U . . .
H65 H 0.458880 0.703163 0.678550 0.069 Uiso 1 1 calc R U . . .
C146 C 0.7109(3) 0.5827(3) 0.6413(3) 0.0695(19) Uani 1 1 d . U . . .
H146 H 0.697787 0.565335 0.607622 0.083 Uiso 1 1 calc R U . . .
C78 C 0.4064(3) 0.6464(4) 0.4308(3) 0.080(2) Uani 1 1 d D U . . .
C147 C 0.6850(4) 0.6384(4) 0.6356(4) 0.085(3) Uani 1 1 d . U . . .
H14A H 0.699498 0.659349 0.612908 0.128 Uiso 1 1 calc R U . . .
H14B H 0.642659 0.635914 0.621855 0.128 Uiso 1 1 calc R U . . .
H14C H 0.695977 0.655908 0.668338 0.128 Uiso 1 1 calc R U . . .
C92 C 0.8070(4) 0.7652(4) 0.6897(3) 0.092(3) Uani 1 1 d . U . . .
H92 H 0.765883 0.765907 0.677893 0.110 Uiso 1 1 calc R U . . .
C108 C 0.8303(5) 0.9035(3) 0.4434(4) 0.091(2) Uani 1 1 d . U . . .
C99 C 0.7609(4) 1.0149(3) 0.4674(3) 0.073(2) Uani 1 1 d . U . . .
H99 H 0.767139 1.028857 0.438327 0.088 Uiso 1 1 calc R U . . .
C143 C 0.8678(4) 0.6040(3) 0.7252(3) 0.0687(19) Uani 1 1 d . U . . .
C44 C 0.0655(4) 0.8582(3) 0.4175(3) 0.071(2) Uani 1 1 d . U . . .
H44 H 0.043414 0.836536 0.434903 0.086 Uiso 1 1 calc R U . . .
C25 C 0.0916(4) 0.6974(4) 0.6346(3) 0.080(2) Uani 1 1 d . U . . .
H25 H 0.093521 0.718843 0.662814 0.096 Uiso 1 1 calc R U . . .
C119 C 0.7303(4) 0.9549(3) 0.5989(3) 0.0669(17) Uani 1 1 d . U . . .
C124 C 0.6734(5) 0.9439(3) 0.5954(3) 0.080(2) Uani 1 1 d . U . . .
C27 C 0.1113(4) 0.6163(4) 0.6001(3) 0.079(2) Uani 1 1 d . U . . .
H27 H 0.127023 0.581235 0.605036 0.095 Uiso 1 1 calc R U . . .
C88 C 0.4641(3) 0.6185(3) 0.5701(3) 0.0668(18) Uani 1 1 d . U . . .
H88 H 0.481387 0.645152 0.597148 0.080 Uiso 1 1 calc R U . . .
C152 C 0.9054(3) 0.5625(4) 0.6103(4) 0.092(3) Uani 1 1 d . U . . .
H152 H 0.878949 0.547260 0.578410 0.110 Uiso 1 1 calc R U . . .
C71 C 0.4581(4) 0.8955(3) 0.6267(3) 0.074(2) Uani 1 1 d . U . . .
H71 H 0.481080 0.872963 0.610749 0.089 Uiso 1 1 calc R U . . .
C102 C 0.7421(3) 0.9762(3) 0.5535(3) 0.0559(16) Uani 1 1 d . U . . .
C41 C 0.1576(3) 0.8016(3) 0.3443(3) 0.0642(19) Uani 1 1 d . U . . .
C100 C 0.7481(4) 1.0489(3) 0.5000(3) 0.071(2) Uani 1 1 d . U . . .
H100 H 0.745539 1.086151 0.493184 0.085 Uiso 1 1 calc R U . . .
C45 C 0.1100(5) 0.8897(5) 0.4570(5) 0.143(5) Uani 1 1 d . U . . .
H45A H 0.136760 0.865155 0.480320 0.215 Uiso 1 1 calc R U . . .
H45B H 0.131680 0.912548 0.441147 0.215 Uiso 1 1 calc R U . . .
H45C H 0.090597 0.912035 0.475193 0.215 Uiso 1 1 calc R U . . .
C12 C 0.2394(5) 0.8518(4) 0.6222(4) 0.094(3) Uani 1 1 d . U . . .
H12 H 0.244710 0.870607 0.594855 0.113 Uiso 1 1 calc R U . . .
C26 C 0.1162(4) 0.6479(4) 0.6422(4) 0.090(2) Uani 1 1 d D U . . .
C40 C 0.1315(3) 0.8362(3) 0.3684(3) 0.067(2) Uani 1 1 d . U . . .
H40 H 0.141194 0.873073 0.369934 0.080 Uiso 1 1 calc R U . . .
C104 C 0.7263(5) 0.9020(3) 0.4017(3) 0.0789(19) Uani 1 1 d . U . . .
C101 C 0.7387(4) 1.0305(3) 0.5427(3) 0.067(2) Uani 1 1 d . U . . .
H101 H 0.729866 1.055107 0.564747 0.081 Uiso 1 1 calc R U . . .
C74 C 0.4030(5) 0.9126(4) 0.5853(4) 0.109(3) Uani 1 1 d . U . . .
H74A H 0.379973 0.880930 0.570884 0.163 Uiso 1 1 calc R U . . .
H74B H 0.380160 0.936273 0.599272 0.163 Uiso 1 1 calc R U . . .
H74C H 0.413420 0.931593 0.559135 0.163 Uiso 1 1 calc R U . . .
C107 C 0.8363(6) 0.8667(4) 0.4092(5) 0.113(3) Uani 1 1 d . U . . .
H107 H 0.874069 0.855303 0.411037 0.135 Uiso 1 1 calc R U . . .
C96 C 0.8948(4) 0.7578(5) 0.6741(3) 0.112(4) Uani 1 1 d . U . . .
H96 H 0.915627 0.752763 0.651344 0.134 Uiso 1 1 calc R U . . .
C90 C 0.4107(4) 0.5955(3) 0.5792(4) 0.096(3) Uani 1 1 d . U . . .
H90A H 0.422327 0.576952 0.611411 0.144 Uiso 1 1 calc R U . . .
H90B H 0.383923 0.624548 0.579548 0.144 Uiso 1 1 calc R U . . .
H90C H 0.391578 0.570281 0.552432 0.144 Uiso 1 1 calc R U . . .
C148 C 0.6897(4) 0.5486(4) 0.6762(4) 0.101(3) Uani 1 1 d . U . . .
H14D H 0.707187 0.513018 0.679034 0.152 Uiso 1 1 calc R U . . .
H14E H 0.700745 0.565419 0.709218 0.152 Uiso 1 1 calc R U . . .
H14F H 0.647426 0.545425 0.662735 0.152 Uiso 1 1 calc R U . . .
C131 C 0.6235(4) 0.9502(4) 0.5471(4) 0.086(2) Uani 1 1 d . U . . .
H131 H 0.640266 0.953189 0.519338 0.103 Uiso 1 1 calc R U . . .
C136 C 0.7717(3) 0.4895(2) 0.5720(3) 0.0471(14) Uani 1 1 d . U . . .
H136 H 0.786293 0.467279 0.600580 0.057 Uiso 1 1 calc R U . . .
C35 C 0.0788(3) 0.5987(3) 0.5070(3) 0.0621(17) Uani 1 1 d . U . . .
H35 H 0.077606 0.622867 0.478541 0.075 Uiso 1 1 calc R U . . .
C167 C 0.7924(3) 0.5739(3) 0.4183(3) 0.0582(17) Uani 1 1 d . U . . .
H167 H 0.800450 0.548119 0.446732 0.070 Uiso 1 1 calc R U . . .
F1 F 0.2091(4) 0.8773(3) 0.7361(3) 0.160(3) Uani 1 1 d . U . . .
F2 F 0.9224(4) 0.7674(3) 0.8057(2) 0.177(3) Uani 1 1 d . U . . .
C82 C 0.4646(4) 0.7868(3) 0.4687(3) 0.0692(19) Uani 1 1 d . U . . .
H82 H 0.486156 0.799686 0.503213 0.083 Uiso 1 1 calc R U . . .
C52 C 0.0638(3) 0.6529(3) 0.3029(3) 0.0660(19) Uani 1 1 d . U . . .
H52A H 0.031120 0.675962 0.285064 0.099 Uiso 1 1 calc R U . . .
H52B H 0.094494 0.656388 0.287798 0.099 Uiso 1 1 calc R U . . .
H52C H 0.050711 0.615675 0.300552 0.099 Uiso 1 1 calc R U . . .
C161 C 0.6123(3) 0.6012(3) 0.4693(3) 0.0627(19) Uani 1 1 d . U . . .
H161 H 0.640563 0.588658 0.501569 0.075 Uiso 1 1 calc R U . . .
C68 C 0.3760(4) 0.8822(3) 0.7691(3) 0.072(2) Uani 1 1 d . U . . .
H68 H 0.343512 0.859515 0.771976 0.086 Uiso 1 1 calc R U . . .
C164 C 0.6239(4) 0.6826(4) 0.3087(3) 0.087(2) Uani 1 1 d . U . . .
H164 H 0.654788 0.688467 0.293110 0.105 Uiso 1 1 calc R U . . .
C109 C 0.6651(5) 0.9203(5) 0.3955(5) 0.127(2) Uani 1 1 d . U . . .
H109 H 0.668668 0.945816 0.423548 0.152 Uiso 1 1 calc R U . . .
C149 C 0.8976(5) 0.6207(4) 0.7802(3) 0.097(3) Uani 1 1 d . U . . .
H149 H 0.878891 0.654450 0.786137 0.116 Uiso 1 1 calc R U . . .
C72 C 0.6046(5) 0.7368(4) 0.3201(4) 0.106(3) Uani 1 1 d . U . . .
H72A H 0.587977 0.756721 0.288898 0.158 Uiso 1 1 calc R U . . .
H72B H 0.575298 0.732516 0.336672 0.158 Uiso 1 1 calc R U . . .
H72C H 0.637917 0.756308 0.342136 0.158 Uiso 1 1 calc R U . . .
C89 C 0.5103(4) 0.5748(4) 0.5744(4) 0.100(3) Uani 1 1 d . U . . .
H89A H 0.518745 0.556414 0.606573 0.150 Uiso 1 1 calc R U . . .
H89B H 0.495689 0.548987 0.547164 0.150 Uiso 1 1 calc R U . . .
H89C H 0.545825 0.591352 0.572254 0.150 Uiso 1 1 calc R U . . .
C6 C 0.7831(15) 0.7515(7) 0.3488(14) 0.091(11) Uani 0.49(2) 1 d D U P A 1
H6A H 0.796307 0.739383 0.383611 0.136 Uiso 0.49(2) 1 calc R U P A 1
H6B H 0.741262 0.758272 0.338120 0.136 Uiso 0.49(2) 1 calc R U P A 1
H6C H 0.791265 0.723861 0.327472 0.136 Uiso 0.49(2) 1 calc R U P A 1
C95 C 0.9241(5) 0.7608(6) 0.7239(4) 0.132(5) Uani 1 1 d . U . . .
H95 H 0.965205 0.758770 0.735934 0.158 Uiso 1 1 calc R U . . .
C73 C 0.4953(4) 0.9427(4) 0.6503(4) 0.096(3) Uani 1 1 d . U . . .
H73A H 0.530069 0.930106 0.676535 0.144 Uiso 1 1 calc R U . . .
H73B H 0.506654 0.961933 0.624777 0.144 Uiso 1 1 calc R U . . .
H73C H 0.473393 0.966613 0.664914 0.144 Uiso 1 1 calc R U . . .
C67 C 0.3904(4) 0.6832(4) 0.7013(5) 0.106(3) Uani 1 1 d . U . . .
H67A H 0.399446 0.644962 0.704499 0.159 Uiso 1 1 calc R U . . .
H67B H 0.374632 0.694062 0.727597 0.159 Uiso 1 1 calc R U . . .
H67C H 0.361678 0.690237 0.668493 0.159 Uiso 1 1 calc R U . . .
C94 C 0.8942(6) 0.7666(5) 0.7558(4) 0.109(3) Uani 1 1 d . U . . .
C83 C 0.5039(5) 0.7936(4) 0.4374(4) 0.107(3) Uani 1 1 d . U . . .
H83A H 0.538508 0.771368 0.451135 0.161 Uiso 1 1 calc R U . . .
H83B H 0.483281 0.782568 0.402922 0.161 Uiso 1 1 calc R U . . .
H83C H 0.515337 0.831134 0.437792 0.161 Uiso 1 1 calc R U . . .
C37 C 0.1293(5) 0.5607(4) 0.5137(4) 0.112(4) Uani 1 1 d . U . . .
H37A H 0.122445 0.539318 0.483268 0.168 Uiso 1 1 calc R U . . .
H37B H 0.165110 0.581311 0.519886 0.168 Uiso 1 1 calc R U . . .
H37C H 0.132917 0.537029 0.542090 0.168 Uiso 1 1 calc R U . . .
C163 C 0.5844(4) 0.6525(3) 0.4797(4) 0.094(3) Uani 1 1 d . U . . .
H16A H 0.614209 0.680041 0.491912 0.141 Uiso 1 1 calc R U . . .
H16B H 0.555247 0.664843 0.448837 0.141 Uiso 1 1 calc R U . . .
H16C H 0.565854 0.645560 0.505051 0.141 Uiso 1 1 calc R U . . .
C153 C 0.9528(4) 0.5205(4) 0.6340(4) 0.113(4) Uani 1 1 d . U . . .
H15A H 0.934825 0.488290 0.642191 0.169 Uiso 1 1 calc R U . . .
H15B H 0.973027 0.511387 0.610345 0.169 Uiso 1 1 calc R U . . .
H15C H 0.980532 0.535123 0.664621 0.169 Uiso 1 1 calc R U . . .
C121 C 0.7586(6) 0.9311(4) 0.6850(4) 0.110(3) Uani 1 1 d . U . . .
H121 H 0.788163 0.927241 0.716417 0.132 Uiso 1 1 calc R U . . .
C47 C 0.2047(5) 0.8211(4) 0.3231(4) 0.104(3) Uani 1 1 d . U . . .
H47 H 0.210485 0.860166 0.330274 0.124 Uiso 1 1 calc R U . . .
C36 C 0.0204(5) 0.5693(4) 0.4923(5) 0.128(4) Uani 1 1 d . U . . .
H36A H 0.016717 0.546308 0.463414 0.192 Uiso 1 1 calc R U . . .
H36B H 0.018516 0.547407 0.520463 0.192 Uiso 1 1 calc R U . . .
H36C H -0.011145 0.595465 0.483745 0.192 Uiso 1 1 calc R U . . .
C168 C 0.7980(4) 0.5442(5) 0.3736(4) 0.120(4) Uani 1 1 d . U . . .
H16D H 0.768974 0.515642 0.364119 0.179 Uiso 1 1 calc R U . . .
H16E H 0.791787 0.569007 0.345522 0.179 Uiso 1 1 calc R U . . .
H16F H 0.836842 0.528635 0.382088 0.179 Uiso 1 1 calc R U . . .
C120 C 0.7752(5) 0.9481(3) 0.6446(3) 0.090(2) Uani 1 1 d . U . . .
C154 C 0.9325(5) 0.6126(5) 0.5975(5) 0.124(4) Uani 1 1 d . U . . .
H15D H 0.955069 0.603293 0.575676 0.186 Uiso 1 1 calc R U . . .
H15E H 0.901884 0.637896 0.580249 0.186 Uiso 1 1 calc R U . . .
H15F H 0.957976 0.628933 0.628261 0.186 Uiso 1 1 calc R U . . .
C122 C 0.7034(7) 0.9197(4) 0.6827(5) 0.117(3) Uani 1 1 d D U . . .
C93 C 0.8359(6) 0.7678(5) 0.7420(4) 0.122(4) Uani 1 1 d . U . . .
H93 H 0.815741 0.770259 0.765572 0.146 Uiso 1 1 calc R U . . .
C165 C 0.5746(6) 0.6510(4) 0.2706(4) 0.134(5) Uani 1 1 d . U . . .
H16G H 0.589223 0.616112 0.264386 0.201 Uiso 1 1 calc R U . . .
H16H H 0.542693 0.645787 0.284042 0.201 Uiso 1 1 calc R U . . .
H16I H 0.560585 0.671005 0.239164 0.201 Uiso 1 1 calc R U . . .
C123 C 0.6622(6) 0.9264(4) 0.6386(4) 0.105(3) Uani 1 1 d . U . . .
H123 H 0.623255 0.918875 0.636261 0.126 Uiso 1 1 calc R U . . .
C31 C 0.0112(6) 0.7880(5) 0.6196(5) 0.146(5) Uani 1 1 d . U . . .
H31A H -0.016373 0.760074 0.620786 0.218 Uiso 1 1 calc R U . . .
H31B H 0.041079 0.791247 0.652443 0.218 Uiso 1 1 calc R U . . .
H31C H -0.009194 0.822163 0.610612 0.218 Uiso 1 1 calc R U . . .
C169 C 0.8362(4) 0.6177(4) 0.4335(5) 0.119(4) Uani 1 1 d . U . . .
H16J H 0.831985 0.636569 0.462471 0.179 Uiso 1 1 calc R U . . .
H16K H 0.875226 0.602489 0.442250 0.179 Uiso 1 1 calc R U . . .
H16L H 0.830171 0.642862 0.405684 0.179 Uiso 1 1 calc R U . . .
C162 C 0.5672(5) 0.5582(4) 0.4504(5) 0.125(5) Uani 1 1 d . U . . .
H16M H 0.585754 0.525546 0.443909 0.188 Uiso 1 1 calc R U . . .
H16N H 0.548587 0.550879 0.475657 0.188 Uiso 1 1 calc R U . . .
H16O H 0.537980 0.570161 0.419444 0.188 Uiso 1 1 calc R U . . .
C105 C 0.7351(6) 0.8638(3) 0.3688(4) 0.099(3) Uani 1 1 d . U . . .
H105 H 0.702857 0.849598 0.343147 0.119 Uiso 1 1 calc R U . . .
C86 C 0.4148(16) 0.6039(19) 0.3543(14) 0.118(4) Uani 0.38(3) 1 d D U P B 1
H86A H 0.421074 0.639638 0.342831 0.177 Uiso 0.38(3) 1 calc R U P B 1
H86B H 0.395182 0.581454 0.325373 0.177 Uiso 0.38(3) 1 calc R U P B 1
H86C H 0.452258 0.587905 0.372974 0.177 Uiso 0.38(3) 1 calc R U P B 1
C69 C 0.4216(5) 0.8840(5) 0.8200(4) 0.131(5) Uani 1 1 d . U . . .
H69A H 0.437223 0.848073 0.829446 0.197 Uiso 1 1 calc R U . . .
H69B H 0.452879 0.908110 0.819147 0.197 Uiso 1 1 calc R U . . .
H69C H 0.404216 0.897073 0.844594 0.197 Uiso 1 1 calc R U . . .
C14 C 0.2261(4) 0.7972(5) 0.7027(3) 0.098(3) Uani 1 1 d . U . . .
H14 H 0.221965 0.779146 0.730865 0.118 Uiso 1 1 calc R U . . .
C46 C 0.0221(6) 0.8929(5) 0.3796(5) 0.160(6) Uani 1 1 d . U . . .
H46A H -0.005604 0.870193 0.354975 0.241 Uiso 1 1 calc R U . . .
H46B H 0.001386 0.915274 0.396647 0.241 Uiso 1 1 calc R U . . .
H46C H 0.042470 0.915788 0.362601 0.241 Uiso 1 1 calc R U . . .
C30 C 0.0822(5) 0.8148(4) 0.5772(5) 0.127(4) Uani 1 1 d . U . . .
H30A H 0.099238 0.803769 0.551782 0.191 Uiso 1 1 calc R U . . .
H30B H 0.062562 0.849217 0.567726 0.191 Uiso 1 1 calc R U . . .
H30C H 0.112835 0.818301 0.609557 0.191 Uiso 1 1 calc R U . . .
C70 C 0.3525(5) 0.9368(4) 0.7551(4) 0.123(4) Uani 1 1 d . U . . .
H70A H 0.322859 0.935778 0.721963 0.185 Uiso 1 1 calc R U . . .
H70B H 0.335234 0.949734 0.779709 0.185 Uiso 1 1 calc R U . . .
H70C H 0.383896 0.960771 0.754262 0.185 Uiso 1 1 calc R U . . .
C130 C 0.7075(11) 0.8499(6) 0.7459(8) 0.079(3) Uani 0.529(13) 1 d D U P C 1
H13A H 0.748793 0.859084 0.758016 0.119 Uiso 0.529(13) 1 calc R U P C 1
H13B H 0.701022 0.820969 0.721307 0.119 Uiso 0.529(13) 1 calc R U P C 1
H13C H 0.695345 0.838245 0.773986 0.119 Uiso 0.529(13) 1 calc R U P C 1
C129 C 0.6842(15) 0.9433(9) 0.7608(9) 0.079(3) Uani 0.529(13) 1 d D U P C 1
H12A H 0.678901 0.929181 0.791308 0.119 Uiso 0.529(13) 1 calc R U P C 1
H12B H 0.657222 0.973027 0.748047 0.119 Uiso 0.529(13) 1 calc R U P C 1
H12C H 0.724049 0.956096 0.768245 0.119 Uiso 0.529(13) 1 calc R U P C 1
C116 C 0.8829(6) 0.9265(5) 0.4862(7) 0.154(3) Uani 1 1 d . U . . .
H116 H 0.869428 0.940809 0.513547 0.185 Uiso 1 1 calc R U . . .
C125 C 0.8386(5) 0.9592(5) 0.6490(4) 0.126(3) Uani 1 1 d . U . . .
H125 H 0.839130 0.968063 0.614645 0.151 Uiso 1 1 calc R U . . .
C106 C 0.7903(7) 0.8465(4) 0.3733(5) 0.114(3) Uani 1 1 d D U . . .
C112 C 0.8141(8) 0.8019(6) 0.3444(6) 0.082(5) Uani 0.49(2) 1 d D U P A 1
H112 H 0.857171 0.797897 0.358314 0.098 Uiso 0.49(2) 1 calc R U P A 1
C111 C 0.6262(5) 0.8762(4) 0.4017(5) 0.127(2) Uani 1 1 d . U . . .
H11A H 0.645230 0.856968 0.432928 0.190 Uiso 1 1 calc R U . . .
H11B H 0.589631 0.891428 0.402767 0.190 Uiso 1 1 calc R U . . .
H11C H 0.618372 0.851377 0.373479 0.190 Uiso 1 1 calc R U . . .
C128 C 0.6722(8) 0.8991(6) 0.7212(5) 0.079(3) Uani 0.529(13) 1 d D U P C 1
H128 H 0.630007 0.891417 0.705046 0.095 Uiso 0.529(13) 1 calc R U P C 1
C13 C 0.2265(6) 0.8786(4) 0.6594(5) 0.134(5) Uani 1 1 d . U . . .
H13 H 0.221412 0.916303 0.657507 0.161 Uiso 1 1 calc R U . . .
C118 C 0.9122(5) 0.9706(5) 0.4664(6) 0.154(3) Uani 1 1 d . U . . .
H11D H 0.884495 0.999520 0.452668 0.231 Uiso 1 1 calc R U . . .
H11E H 0.945191 0.984591 0.493618 0.231 Uiso 1 1 calc R U . . .
H11F H 0.925979 0.956280 0.439990 0.231 Uiso 1 1 calc R U . . .
C166 C 0.7936(14) 0.8223(11) 0.2888(7) 0.122(10) Uani 0.49(2) 1 d D U P A 1
H16P H 0.814371 0.855228 0.286568 0.183 Uiso 0.49(2) 1 calc R U P A 1
H16Q H 0.801908 0.794935 0.267215 0.183 Uiso 0.49(2) 1 calc R U P A 1
H16R H 0.751904 0.829346 0.277864 0.183 Uiso 0.49(2) 1 calc R U P A 1
C110 C 0.6387(5) 0.9520(4) 0.3480(5) 0.127(2) Uani 1 1 d . U . . .
H11G H 0.665671 0.980129 0.345749 0.190 Uiso 1 1 calc R U . . .
H11H H 0.631040 0.928165 0.319064 0.190 Uiso 1 1 calc R U . . .
H11I H 0.602299 0.968216 0.348352 0.190 Uiso 1 1 calc R U . . .
C126 C 0.8764(6) 0.9121(6) 0.6661(7) 0.195(7) Uani 1 1 d . U . . .
H12D H 0.860175 0.881637 0.644377 0.292 Uiso 1 1 calc R U . . .
H12E H 0.915208 0.920107 0.664831 0.292 Uiso 1 1 calc R U . . .
H12F H 0.878908 0.903483 0.700552 0.292 Uiso 1 1 calc R U . . .
C117 C 0.9273(5) 0.8840(5) 0.5064(6) 0.154(3) Uani 1 1 d . U . . .
H11J H 0.910126 0.854557 0.519646 0.231 Uiso 1 1 calc R U . . .
H11K H 0.940888 0.870562 0.479591 0.231 Uiso 1 1 calc R U . . .
H11L H 0.960101 0.898872 0.533219 0.231 Uiso 1 1 calc R U . . .
C127 C 0.8619(8) 1.0082(6) 0.6817(7) 0.215(8) Uani 1 1 d . U . . .
H12G H 0.835884 1.038518 0.669250 0.322 Uiso 1 1 calc R U . . .
H12H H 0.864302 1.000335 0.716222 0.322 Uiso 1 1 calc R U . . .
H12I H 0.900601 1.016958 0.680502 0.322 Uiso 1 1 calc R U . . .
C132 C 0.5912(5) 1.0014(4) 0.5482(5) 0.116(4) Uani 1 1 d . U . . .
H13D H 0.558997 1.005194 0.516820 0.175 Uiso 1 1 calc R U . . .
H13E H 0.576043 1.000536 0.576279 0.175 Uiso 1 1 calc R U . . .
H13F H 0.617620 1.031841 0.552129 0.175 Uiso 1 1 calc R U . . .
C133 C 0.5801(5) 0.9026(4) 0.5346(5) 0.128(4) Uani 1 1 d . U . . .
H13G H 0.601042 0.869329 0.533923 0.192 Uiso 1 1 calc R U . . .
H13H H 0.561096 0.899961 0.560185 0.192 Uiso 1 1 calc R U . . .
H13I H 0.550808 0.908431 0.501860 0.192 Uiso 1 1 calc R U . . .
C66 C 0.4909(6) 0.7001(4) 0.7550(5) 0.156(6) Uani 1 1 d . U . . .
H66A H 0.526174 0.720583 0.758144 0.234 Uiso 1 1 calc R U . . .
H66B H 0.477231 0.708691 0.783082 0.234 Uiso 1 1 calc R U . . .
H66C H 0.499439 0.661827 0.755354 0.234 Uiso 1 1 calc R U . . .
C84 C 0.4105(5) 0.8204(5) 0.4488(6) 0.144(5) Uani 1 1 d . U . . .
H84A H 0.385950 0.815196 0.469807 0.217 Uiso 1 1 calc R U . . .
H84B H 0.421295 0.858146 0.449309 0.217 Uiso 1 1 calc R U . . .
H84C H 0.389239 0.809580 0.414440 0.217 Uiso 1 1 calc R U . . .
C151 C 0.8888(8) 0.5784(5) 0.8157(4) 0.185(6) Uani 1 1 d . U . . .
H15G H 0.847285 0.571218 0.807737 0.277 Uiso 1 1 calc R U . . .
H15H H 0.908753 0.545481 0.812090 0.277 Uiso 1 1 calc R U . . .
H15I H 0.904586 0.591319 0.850217 0.277 Uiso 1 1 calc R U . . .
C48 C 0.2614(5) 0.7942(7) 0.3459(5) 0.174(6) Uani 1 1 d . U . . .
H48A H 0.273815 0.798592 0.382291 0.261 Uiso 1 1 calc R U . . .
H48B H 0.257466 0.756034 0.337648 0.261 Uiso 1 1 calc R U . . .
H48C H 0.290225 0.810137 0.332886 0.261 Uiso 1 1 calc R U . . .
C150 C 0.9620(5) 0.6314(6) 0.7930(5) 0.166(5) Uani 1 1 d . U . . .
H15J H 0.968143 0.658642 0.770331 0.248 Uiso 1 1 calc R U . . .
H15K H 0.977638 0.644215 0.827559 0.248 Uiso 1 1 calc R U . . .
H15L H 0.981805 0.598377 0.789432 0.248 Uiso 1 1 calc R U . . .
C49 C 0.1870(6) 0.8143(7) 0.2698(5) 0.182(7) Uani 1 1 d . U . . .
H49A H 0.149573 0.831938 0.254389 0.273 Uiso 1 1 calc R U . . .
H49B H 0.216031 0.830211 0.256992 0.273 Uiso 1 1 calc R U . . .
H49C H 0.183272 0.776108 0.261754 0.273 Uiso 1 1 calc R U . . .
C85 C 0.3789(10) 0.6080(18) 0.3868(12) 0.118(4) Uani 0.38(3) 1 d D U P B 1
H85 H 0.379549 0.571786 0.401974 0.142 Uiso 0.38(3) 1 calc R U P B 1
C87 C 0.3181(11) 0.6223(16) 0.3653(11) 0.118(4) Uani 0.38(3) 1 d D U P B 1
H87A H 0.314618 0.655115 0.345603 0.177 Uiso 0.38(3) 1 calc R U P B 1
H87B H 0.301602 0.628232 0.392172 0.177 Uiso 0.38(3) 1 calc R U P B 1
H87C H 0.297136 0.593329 0.343660 0.177 Uiso 0.38(3) 1 calc R U P B 1
C114 C 0.7796(19) 0.7486(7) 0.3515(13) 0.100(12) Uani 0.51(2) 1 d D U P A 2
H11M H 0.747021 0.743801 0.364199 0.149 Uiso 0.51(2) 1 calc R U P A 2
H11N H 0.777829 0.721230 0.326258 0.149 Uiso 0.51(2) 1 calc R U P A 2
H11O H 0.816121 0.745115 0.379154 0.149 Uiso 0.51(2) 1 calc R U P A 2
C1D C 0.7763(9) 0.8024(6) 0.3287(7) 0.094(5) Uani 0.51(2) 1 d D U P A 2
H1D H 0.737802 0.808824 0.302752 0.113 Uiso 0.51(2) 1 calc R U P A 2
C1E C 0.8276(11) 0.8122(9) 0.3077(10) 0.101(9) Uani 0.51(2) 1 d D U P A 2
H1EA H 0.824057 0.848008 0.292996 0.152 Uiso 0.51(2) 1 calc R U P A 2
H1EB H 0.864514 0.809321 0.334982 0.152 Uiso 0.51(2) 1 calc R U P A 2
H1EC H 0.826223 0.785436 0.282086 0.152 Uiso 0.51(2) 1 calc R U P A 2
C5 C 0.7154(8) 0.9084(6) 0.7407(6) 0.079(3) Uani 0.471(13) 1 d D U P C 2
H5 H 0.756804 0.912272 0.762189 0.095 Uiso 0.471(13) 1 calc R U P C 2
C7 C 0.6726(17) 0.9445(10) 0.7553(11) 0.079(3) Uani 0.471(13) 1 d D U P C 2
H7A H 0.686755 0.981359 0.758893 0.119 Uiso 0.471(13) 1 calc R U P C 2
H7B H 0.669070 0.932197 0.787106 0.119 Uiso 0.471(13) 1 calc R U P C 2
H7C H 0.634592 0.942806 0.729266 0.119 Uiso 0.471(13) 1 calc R U P C 2
C8 C 0.6916(13) 0.8503(7) 0.7359(9) 0.079(3) Uani 0.471(13) 1 d D U P C 2
H8A H 0.660213 0.846341 0.704057 0.119 Uiso 0.471(13) 1 calc R U P C 2
H8B H 0.676674 0.842937 0.763544 0.119 Uiso 0.471(13) 1 calc R U P C 2
H8C H 0.722742 0.825130 0.737230 0.119 Uiso 0.471(13) 1 calc R U P C 2
C87A C 0.3163(7) 0.5984(12) 0.3825(9) 0.118(4) Uani 0.62(3) 1 d D U P B 2
H87D H 0.324659 0.570735 0.408368 0.177 Uiso 0.62(3) 1 calc R U P B 2
H87E H 0.295468 0.582444 0.349928 0.177 Uiso 0.62(3) 1 calc R U P B 2
H87F H 0.292414 0.626372 0.390105 0.177 Uiso 0.62(3) 1 calc R U P B 2
C85A C 0.3701(8) 0.6214(15) 0.3809(9) 0.118(4) Uani 0.62(3) 1 d D U P B 2
H85A H 0.356918 0.653188 0.358738 0.142 Uiso 0.62(3) 1 calc R U P B 2
C86A C 0.4019(9) 0.5903(13) 0.3550(9) 0.118(4) Uani 0.62(3) 1 d D U P B 2
H86D H 0.433548 0.611938 0.351002 0.177 Uiso 0.62(3) 1 calc R U P B 2
H86E H 0.375659 0.579834 0.322039 0.177 Uiso 0.62(3) 1 calc R U P B 2
H86F H 0.417807 0.558257 0.374513 0.177 Uiso 0.62(3) 1 calc R U P B 2
C9 C 0.1522(9) 0.6240(11) 0.6927(7) 0.135(4) Uani 0.519(14) 1 d D U P D 1
H9 H 0.157336 0.653152 0.717943 0.161 Uiso 0.519(14) 1 calc R U P D 1
C15 C 0.2111(10) 0.6073(12) 0.6947(9) 0.135(4) Uani 0.519(14) 1 d D U P D 1
H15M H 0.210857 0.569218 0.686734 0.202 Uiso 0.519(14) 1 calc R U P D 1
H15N H 0.238184 0.613675 0.728397 0.202 Uiso 0.519(14) 1 calc R U P D 1
H15O H 0.223140 0.628064 0.670443 0.202 Uiso 0.519(14) 1 calc R U P D 1
C10 C 0.1201(12) 0.5814(11) 0.7076(8) 0.135(4) Uani 0.519(14) 1 d D U P D 1
H10A H 0.079887 0.592673 0.700974 0.202 Uiso 0.519(14) 1 calc R U P D 1
H10B H 0.138046 0.574071 0.743303 0.202 Uiso 0.519(14) 1 calc R U P D 1
H10C H 0.121035 0.549051 0.688357 0.202 Uiso 0.519(14) 1 calc R U P D 1
C9A C 0.1390(11) 0.6303(13) 0.6967(7) 0.135(4) Uani 0.481(14) 1 d D U P D 2
H9A H 0.160490 0.662068 0.714937 0.161 Uiso 0.481(14) 1 calc R U P D 2
C15A C 0.1833(13) 0.5887(12) 0.7044(9) 0.135(4) Uani 0.481(14) 1 d D U P D 2
H15P H 0.165270 0.555516 0.688256 0.202 Uiso 0.481(14) 1 calc R U P D 2
H15Q H 0.201596 0.582421 0.740335 0.202 Uiso 0.481(14) 1 calc R U P D 2
H15R H 0.212715 0.600232 0.689882 0.202 Uiso 0.481(14) 1 calc R U P D 2
C10A C 0.0930(11) 0.6217(13) 0.7181(8) 0.135(4) Uani 0.481(14) 1 d D U P D 2
H10D H 0.070047 0.654470 0.714820 0.202 Uiso 0.481(14) 1 calc R U P D 2
H10E H 0.110011 0.612468 0.753519 0.202 Uiso 0.481(14) 1 calc R U P D 2
H10F H 0.067994 0.592516 0.700348 0.202 Uiso 0.481(14) 1 calc R U P D 2
C32 C 0.2210(5) 0.8518(5) 0.6982(4) 0.103(3) Uani 1 1 d . 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
Re2 Cl6 2.4016(16) . ?
Re2 Cl5 2.4003(17) . ?
Re2 C4 2.076(6) . ?
Re2 Cl4 2.3609(19) . ?
Re2 N20 1.711(5) . ?
Re2 C3 2.090(6) . ?
Re1 Cl3 2.3971(19) . ?
Re1 Cl1 2.3628(17) . ?
Re1 Cl2 2.417(2) . ?
Re1 C2 2.084(6) . ?
Re1 C1 2.093(6) . ?
Re1 N10 1.698(6) . ?
N4 C4 1.148(7) . ?
N4 C134 1.396(7) . ?
C139 C134 1.404(8) . ?
C139 C155 1.493(8) . ?
C139 C138 1.389(8) . ?
C134 C135 1.406(8) . ?
C135 C140 1.496(9) . ?
C135 C136 1.389(8) . ?
N2 C2 1.139(7) . ?
N2 C53 1.412(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.393(7) . ?
C57 C56 1.391(9) . ?
N1 C1 1.135(7) . ?
N1 C17 1.408(7) . ?
C58 C53 1.396(7) . ?
C58 C75 1.481(8) . ?
C53 C54 1.387(8) . ?
C76 C75 1.403(9) . ?
C76 C77 1.410(9) . ?
C76 C82 1.517(10) . ?
C56 H56 0.9500 . ?
C56 C55 1.357(8) . ?
C22 C17 1.408(8) . ?
C22 C38 1.490(8) . ?
C22 C21 1.395(8) . ?
C43 C38 1.403(8) . ?
C43 C42 1.402(8) . ?
C43 C50 1.525(9) . ?
C75 C80 1.411(8) . ?
C17 C18 1.397(8) . ?
C38 C39 1.397(9) . ?
C42 H42 0.9500 . ?
C42 C41 1.370(9) . ?
C80 C79 1.375(10) . ?
C80 C88 1.511(10) . ?
C55 H55 0.9500 . ?
C55 C54 1.398(8) . ?
C54 C59 1.499(7) . ?
C79 H79 0.9500 . ?
C79 C78 1.386(12) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C50 1.522(9) . ?
C77 H77 0.9500 . ?
C77 C78 1.363(12) . ?
C50 H50 1.0000 . ?
C50 C52 1.515(10) . ?
N20 C91 1.376(8) . ?
C137 H137 0.9500 . ?
C137 C138 1.396(9) . ?
C137 C136 1.364(9) . ?
N3 C3 1.135(7) . ?
N3 C97 1.397(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.393(8) . ?
C19 C20 1.399(10) . ?
N10 C11 1.397(8) . ?
C18 C23 1.493(9) . ?
C155 C160 1.388(8) . ?
C155 C156 1.416(8) . ?
C160 C159 1.400(9) . ?
C160 C167 1.544(8) . ?
C60 C59 1.410(8) . ?
C60 C61 1.403(8) . ?
C60 C65 1.512(9) . ?
C91 C92 1.346(9) . ?
C91 C96 1.379(11) . ?
C138 H138 0.9500 . ?
C156 C157 1.380(9) . ?
C156 C161 1.532(9) . ?
C98 C97 1.399(9) . ?
C98 C103 1.516(10) . ?
C98 C99 1.382(9) . ?
C59 C64 1.388(9) . ?
C157 H157 0.9500 . ?
C157 C158 1.384(10) . ?
C21 H21 0.9500 . ?
C21 C20 1.363(9) . ?
C61 H61 0.9500 . ?
C61 C62 1.402(9) . ?
C23 C24 1.380(9) . ?
C23 C28 1.418(9) . ?
C141 C142 1.388(10) . ?
C141 C140 1.406(8) . ?
C141 C146 1.535(10) . ?
C24 C29 1.512(11) . ?
C24 C25 1.401(11) . ?
C142 H142 0.9500 . ?
C142 C143 1.381(11) . ?
C140 C145 1.405(9) . ?
C158 C159 1.379(10) . ?
C158 C164 1.528(10) . ?
C29 H29 1.0000 . ?
C29 C31 1.508(11) . ?
C29 C30 1.497(12) . ?
C97 C102 1.410(9) . ?
C20 H20 0.9500 . ?
C64 C63 1.401(8) . ?
C64 C71 1.531(10) . ?
C144 H144 0.9500 . ?
C144 C145 1.380(10) . ?
C144 C143 1.359(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.388(9) . ?
C62 C68 1.535(9) . ?
C11 C16 1.364(10) . ?
C11 C12 1.377(11) . ?
C159 H159 0.9500 . ?
C103 C108 1.404(12) . ?
C103 C104 1.373(12) . ?
C16 H16 0.9500 . ?
C16 C14 1.386(11) . ?
C145 C152 1.525(10) . ?
C39 C44 1.522(9) . ?
C39 C40 1.358(9) . ?
C28 C27 1.392(11) . ?
C28 C35 1.503(10) . ?
C65 H65 1.0000 . ?
C65 C67 1.503(10) . ?
C65 C66 1.513(12) . ?
C146 H146 1.0000 . ?
C146 C147 1.519(11) . ?
C146 C148 1.517(11) . ?
C78 C85 1.543(18) . ?
C78 C85A 1.535(14) . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C92 H92 0.9500 . ?
C92 C93 1.419(13) . ?
C108 C107 1.378(13) . ?
C108 C116 1.559(17) . ?
C99 H99 0.9500 . ?
C99 C100 1.365(10) . ?
C143 C149 1.546(11) . ?
C44 H44 1.0000 . ?
C44 C45 1.503(13) . ?
C44 C46 1.513(13) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(12) . ?
C119 C124 1.387(12) . ?
C119 C102 1.501(10) . ?
C119 C120 1.406(12) . ?
C124 C131 1.515(13) . ?
C124 C123 1.406(11) . ?
C27 H27 0.9500 . ?
C27 C26 1.402(13) . ?
C88 H88 1.0000 . ?
C88 C90 1.520(10) . ?
C88 C89 1.548(11) . ?
C152 H152 1.0000 . ?
C152 C153 1.546(13) . ?
C152 C154 1.514(14) . ?
C71 H71 1.0000 . ?
C71 C74 1.531(13) . ?
C71 C73 1.507(12) . ?
C102 C101 1.391(9) . ?
C41 C40 1.380(9) . ?
C41 C47 1.538(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.377(10) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C13 1.369(12) . ?
C26 C9 1.534(16) . ?
C26 C9A 1.524(17) . ?
C40 H40 0.9500 . ?
C104 C109 1.517(14) . ?
C104 C105 1.398(11) . ?
C101 H101 0.9500 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C107 H107 0.9500 . ?
C107 C106 1.344(17) . ?
C96 H96 0.9500 . ?
C96 C95 1.359(13) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C131 H131 1.0000 . ?
C131 C132 1.511(12) . ?
C131 C133 1.557(13) . ?
C136 H136 0.9500 . ?
C35 H35 1.0000 . ?
C35 C37 1.518(10) . ?
C35 C36 1.536(11) . ?
C167 H167 1.0000 . ?
C167 C168 1.512(11) . ?
C167 C169 1.494(11) . ?
F1 C32 1.359(9) . ?
F2 C94 1.356(10) . ?
C82 H82 1.0000 . ?
C82 C83 1.512(11) . ?
C82 C84 1.511(12) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C161 H161 1.0000 . ?
C161 C163 1.526(9) . ?
C161 C162 1.508(11) . ?
C68 H68 1.0000 . ?
C68 C69 1.509(13) . ?
C68 C70 1.484(12) . ?
C164 H164 1.0000 . ?
C164 C72 1.504(12) . ?
C164 C165 1.547(14) . ?
C109 H109 1.0000 . ?
C109 C111 1.503(15) . ?
C109 C110 1.513(15) . ?
C149 H149 1.0000 . ?
C149 C151 1.523(14) . ?
C149 C150 1.517(15) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C112 1.498(18) . ?
C95 H95 0.9500 . ?
C95 C94 1.340(15) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C94 C93 1.347(15) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C163 H16A 0.9800 . ?
C163 H16B 0.9800 . ?
C163 H16C 0.9800 . ?
C153 H15A 0.9800 . ?
C153 H15B 0.9800 . ?
C153 H15C 0.9800 . ?
C121 H121 0.9500 . ?
C121 C120 1.398(13) . ?
C121 C122 1.357(16) . ?
C47 H47 1.0000 . ?
C47 C48 1.485(16) . ?
C47 C49 1.435(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C168 H16D 0.9800 . ?
C168 H16E 0.9800 . ?
C168 H16F 0.9800 . ?
C120 C125 1.538(15) . ?
C154 H15D 0.9800 . ?
C154 H15E 0.9800 . ?
C154 H15F 0.9800 . ?
C122 C123 1.335(16) . ?
C122 C128 1.605(16) . ?
C122 C5 1.594(16) . ?
C93 H93 0.9500 . ?
C165 H16G 0.9800 . ?
C165 H16H 0.9800 . ?
C165 H16I 0.9800 . ?
C123 H123 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C169 H16J 0.9800 . ?
C169 H16K 0.9800 . ?
C169 H16L 0.9800 . ?
C162 H16M 0.9800 . ?
C162 H16N 0.9800 . ?
C162 H16O 0.9800 . ?
C105 H105 0.9500 . ?
C105 C106 1.381(15) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86 C85 1.47(2) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C32 1.373(14) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C130 C128 1.535(18) . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C129 C128 1.53(2) . ?
C116 H116 1.0000 . ?
C116 C118 1.520(15) . ?
C116 C117 1.495(16) . ?
C125 H125 1.0000 . ?
C125 C126 1.478(16) . ?
C125 C127 1.528(17) . ?
C106 C112 1.601(16) . ?
C106 C1D 1.627(18) . ?
C112 H112 1.0000 . ?
C112 C166 1.573(18) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C128 H128 1.0000 . ?
C13 H13 0.9500 . ?
C13 C32 1.330(14) . ?
C118 H11D 0.9800 . ?
C118 H11E 0.9800 . ?
C118 H11F 0.9800 . ?
C166 H16P 0.9800 . ?
C166 H16Q 0.9800 . ?
C166 H16R 0.9800 . ?
C110 H11G 0.9800 . ?
C110 H11H 0.9800 . ?
C110 H11I 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C117 H11J 0.9800 . ?
C117 H11K 0.9800 . ?
C117 H11L 0.9800 . ?
C127 H12G 0.9800 . ?
C127 H12H 0.9800 . ?
C127 H12I 0.9800 . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C151 H15G 0.9800 . ?
C151 H15H 0.9800 . ?
C151 H15I 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C150 H15J 0.9800 . ?
C150 H15K 0.9800 . ?
C150 H15L 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C85 H85 1.0000 . ?
C85 C87 1.45(3) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C114 H11M 0.9800 . ?
C114 H11N 0.9800 . ?
C114 H11O 0.9800 . ?
C114 C1D 1.484(19) . ?
C1D H1D 1.0000 . ?
C1D C1E 1.570(18) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C5 H5 1.0000 . ?
C5 C7 1.54(2) . ?
C5 C8 1.555(19) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C87A H87D 0.9800 . ?
C87A H87E 0.9800 . ?
C87A H87F 0.9800 . ?
C87A C85A 1.45(2) . ?
C85A H85A 1.0000 . ?
C85A C86A 1.45(2) . ?
C86A H86D 0.9800 . ?
C86A H86E 0.9800 . ?
C86A H86F 0.9800 . ?
C9 H9 1.0000 . ?
C9 C15 1.48(2) . ?
C9 C10 1.46(2) . ?
C15 H15M 0.9800 . ?
C15 H15N 0.9800 . ?
C15 H15O 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C9A H9A 1.0000 . ?
C9A C15A 1.47(2) . ?
C9A C10A 1.45(2) . ?
C15A H15P 0.9800 . ?
C15A H15Q 0.9800 . ?
C15A H15R 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 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
Cl5 Re2 Cl6 173.17(9) . . ?
C4 Re2 Cl6 92.02(16) . . ?
C4 Re2 Cl5 88.52(16) . . ?
C4 Re2 Cl4 84.67(18) . . ?
C4 Re2 C3 170.8(2) . . ?
Cl4 Re2 Cl6 86.17(9) . . ?
Cl4 Re2 Cl5 87.10(9) . . ?
N20 Re2 Cl6 92.07(19) . . ?
N20 Re2 Cl5 94.68(19) . . ?
N20 Re2 C4 94.1(2) . . ?
N20 Re2 Cl4 177.82(19) . . ?
N20 Re2 C3 94.9(3) . . ?
C3 Re2 Cl6 85.95(16) . . ?
C3 Re2 Cl5 92.44(16) . . ?
C3 Re2 Cl4 86.23(19) . . ?
Cl3 Re1 Cl2 171.10(8) . . ?
Cl1 Re1 Cl3 85.32(7) . . ?
Cl1 Re1 Cl2 85.82(8) . . ?
C2 Re1 Cl3 87.19(19) . . ?
C2 Re1 Cl1 86.25(18) . . ?
C2 Re1 Cl2 93.07(19) . . ?
C2 Re1 C1 173.9(2) . . ?
C1 Re1 Cl3 89.59(19) . . ?
C1 Re1 Cl1 88.37(17) . . ?
C1 Re1 Cl2 89.32(19) . . ?
N10 Re1 Cl3 95.4(2) . . ?
N10 Re1 Cl1 179.0(2) . . ?
N10 Re1 Cl2 93.5(2) . . ?
N10 Re1 C2 93.1(2) . . ?
N10 Re1 C1 92.4(2) . . ?
C4 N4 C134 177.2(6) . . ?
N4 C4 Re2 179.5(7) . . ?
C134 C139 C155 122.0(5) . . ?
C138 C139 C134 117.2(5) . . ?
C138 C139 C155 120.9(5) . . ?
N4 C134 C139 118.3(5) . . ?
N4 C134 C135 118.0(5) . . ?
C139 C134 C135 123.7(5) . . ?
C134 C135 C140 122.5(5) . . ?
C136 C135 C134 116.0(6) . . ?
C136 C135 C140 121.5(5) . . ?
C2 N2 C53 178.9(6) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C56 C57 C58 121.0(5) . . ?
C1 N1 C17 178.4(7) . . ?
N2 C2 Re1 177.3(6) . . ?
C57 C58 C53 116.2(5) . . ?
C57 C58 C75 122.0(5) . . ?
C53 C58 C75 121.8(5) . . ?
C58 C53 N2 117.4(5) . . ?
C54 C53 N2 118.3(5) . . ?
C54 C53 C58 124.3(5) . . ?
C75 C76 C77 117.9(7) . . ?
C75 C76 C82 121.5(6) . . ?
C77 C76 C82 120.6(7) . . ?
N1 C1 Re1 175.3(6) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 C57 120.4(5) . . ?
C55 C56 H56 119.8 . . ?
C17 C22 C38 120.3(5) . . ?
C21 C22 C17 115.8(6) . . ?
C21 C22 C38 123.8(6) . . ?
C38 C43 C50 123.4(5) . . ?
C42 C43 C38 117.2(6) . . ?
C42 C43 C50 119.3(6) . . ?
C76 C75 C58 120.6(6) . . ?
C76 C75 C80 119.9(6) . . ?
C80 C75 C58 119.5(6) . . ?
C22 C17 N1 117.5(5) . . ?
C18 C17 N1 117.7(5) . . ?
C18 C17 C22 124.8(5) . . ?
C43 C38 C22 118.9(6) . . ?
C39 C38 C22 120.4(6) . . ?
C39 C38 C43 120.6(6) . . ?
C43 C42 H42 118.9 . . ?
C41 C42 C43 122.2(6) . . ?
C41 C42 H42 118.9 . . ?
C75 C80 C88 121.5(6) . . ?
C79 C80 C75 119.0(7) . . ?
C79 C80 C88 119.6(7) . . ?
C56 C55 H55 119.1 . . ?
C56 C55 C54 121.8(6) . . ?
C54 C55 H55 119.1 . . ?
C53 C54 C55 116.3(5) . . ?
C53 C54 C59 122.9(5) . . ?
C55 C54 C59 120.7(5) . . ?
C80 C79 H79 118.8 . . ?
C80 C79 C78 122.5(8) . . ?
C78 C79 H79 118.8 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
C76 C77 H77 118.7 . . ?
C78 C77 C76 122.6(8) . . ?
C78 C77 H77 118.7 . . ?
C43 C50 H50 107.5 . . ?
C51 C50 C43 113.0(6) . . ?
C51 C50 H50 107.5 . . ?
C52 C50 C43 111.0(6) . . ?
C52 C50 C51 110.0(6) . . ?
C52 C50 H50 107.5 . . ?
C91 N20 Re2 178.7(5) . . ?
C138 C137 H137 119.6 . . ?
C136 C137 H137 119.6 . . ?
C136 C137 C138 120.9(6) . . ?
C3 N3 C97 174.0(6) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(6) . . ?
C20 C19 H19 119.8 . . ?
C11 N10 Re1 177.1(5) . . ?
C17 C18 C23 121.6(5) . . ?
C19 C18 C17 116.1(6) . . ?
C19 C18 C23 122.3(5) . . ?
C160 C155 C139 120.9(5) . . ?
C160 C155 C156 119.0(6) . . ?
C156 C155 C139 120.1(5) . . ?
C155 C160 C159 119.7(6) . . ?
C155 C160 C167 120.6(6) . . ?
C159 C160 C167 119.7(6) . . ?
C59 C60 C65 122.1(5) . . ?
C61 C60 C59 118.2(6) . . ?
C61 C60 C65 119.6(6) . . ?
N20 C91 C96 120.1(7) . . ?
C92 C91 N20 122.2(7) . . ?
C92 C91 C96 117.6(8) . . ?
C139 C138 C137 120.2(6) . . ?
C139 C138 H138 119.9 . . ?
C137 C138 H138 119.9 . . ?
C155 C156 C161 119.9(6) . . ?
C157 C156 C155 119.4(6) . . ?
C157 C156 C161 120.7(6) . . ?
C97 C98 C103 119.5(6) . . ?
C99 C98 C97 117.3(6) . . ?
C99 C98 C103 123.1(6) . . ?
C60 C59 C54 119.5(5) . . ?
C64 C59 C54 119.5(6) . . ?
C64 C59 C60 120.9(5) . . ?
C156 C157 H157 118.9 . . ?
C156 C157 C158 122.1(6) . . ?
C158 C157 H157 118.9 . . ?
N3 C3 Re2 175.4(5) . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(7) . . ?
C20 C21 H21 119.3 . . ?
C60 C61 H61 119.3 . . ?
C62 C61 C60 121.4(6) . . ?
C62 C61 H61 119.3 . . ?
C24 C23 C18 120.2(7) . . ?
C24 C23 C28 121.5(7) . . ?
C28 C23 C18 118.3(6) . . ?
C142 C141 C140 118.2(7) . . ?
C142 C141 C146 120.5(6) . . ?
C140 C141 C146 121.2(6) . . ?
C23 C24 C29 121.9(7) . . ?
C23 C24 C25 118.9(8) . . ?
C25 C24 C29 119.2(7) . . ?
C141 C142 H142 118.5 . . ?
C143 C142 C141 123.0(7) . . ?
C143 C142 H142 118.5 . . ?
C141 C140 C135 120.5(6) . . ?
C141 C140 C145 119.8(6) . . ?
C145 C140 C135 119.6(6) . . ?
C157 C158 C164 121.6(7) . . ?
C159 C158 C157 118.1(7) . . ?
C159 C158 C164 120.3(7) . . ?
C24 C29 H29 105.8 . . ?
C31 C29 C24 113.7(8) . . ?
C31 C29 H29 105.8 . . ?
C30 C29 C24 112.6(6) . . ?
C30 C29 H29 105.8 . . ?
C30 C29 C31 112.4(9) . . ?
N3 C97 C98 118.4(6) . . ?
N3 C97 C102 118.9(6) . . ?
C98 C97 C102 122.7(6) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.3(6) . . ?
C21 C20 H20 119.3 . . ?
C59 C64 C63 119.5(6) . . ?
C59 C64 C71 122.8(6) . . ?
C63 C64 C71 117.8(6) . . ?
C145 C144 H144 117.9 . . ?
C143 C144 H144 117.9 . . ?
C143 C144 C145 124.2(8) . . ?
C64 C63 H63 119.5 . . ?
C62 C63 C64 121.1(6) . . ?
C62 C63 H63 119.5 . . ?
C61 C62 C68 119.5(6) . . ?
C63 C62 C61 118.8(6) . . ?
C63 C62 C68 121.6(6) . . ?
C16 C11 N10 119.6(7) . . ?
C16 C11 C12 121.1(7) . . ?
C12 C11 N10 119.3(7) . . ?
C160 C159 H159 119.2 . . ?
C158 C159 C160 121.6(6) . . ?
C158 C159 H159 119.2 . . ?
C108 C103 C98 119.7(9) . . ?
C104 C103 C98 118.3(8) . . ?
C104 C103 C108 122.0(8) . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C14 119.8(9) . . ?
C14 C16 H16 120.1 . . ?
C140 C145 C152 122.2(7) . . ?
C144 C145 C140 117.9(7) . . ?
C144 C145 C152 119.9(7) . . ?
C38 C39 C44 119.9(6) . . ?
C40 C39 C38 119.2(6) . . ?
C40 C39 C44 120.9(6) . . ?
C23 C28 C35 121.6(7) . . ?
C27 C28 C23 116.6(7) . . ?
C27 C28 C35 121.7(7) . . ?
C60 C65 H65 107.5 . . ?
C60 C65 C66 111.2(6) . . ?
C67 C65 C60 113.2(6) . . ?
C67 C65 H65 107.5 . . ?
C67 C65 C66 109.8(9) . . ?
C66 C65 H65 107.5 . . ?
C141 C146 H146 107.7 . . ?
C147 C146 C141 111.8(7) . . ?
C147 C146 H146 107.7 . . ?
C148 C146 C141 110.3(7) . . ?
C148 C146 H146 107.7 . . ?
C148 C146 C147 111.5(6) . . ?
C79 C78 C85 113(2) . . ?
C79 C78 C85A 125.6(17) . . ?
C77 C78 C79 118.1(7) . . ?
C77 C78 C85 128(2) . . ?
C77 C78 C85A 116.0(17) . . ?
C146 C147 H14A 109.5 . . ?
C146 C147 H14B 109.5 . . ?
C146 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C91 C92 H92 118.5 . . ?
C91 C92 C93 123.0(9) . . ?
C93 C92 H92 118.5 . . ?
C103 C108 C116 119.6(9) . . ?
C107 C108 C103 117.5(11) . . ?
C107 C108 C116 122.9(11) . . ?
C98 C99 H99 119.5 . . ?
C100 C99 C98 121.0(7) . . ?
C100 C99 H99 119.5 . . ?
C142 C143 C149 118.6(8) . . ?
C144 C143 C142 116.8(7) . . ?
C144 C143 C149 124.6(8) . . ?
C39 C44 H44 107.1 . . ?
C45 C44 C39 112.7(7) . . ?
C45 C44 H44 107.1 . . ?
C45 C44 C46 113.3(9) . . ?
C46 C44 C39 109.1(8) . . ?
C46 C44 H44 107.1 . . ?
C24 C25 H25 119.0 . . ?
C26 C25 C24 122.1(9) . . ?
C26 C25 H25 119.0 . . ?
C124 C119 C102 118.4(8) . . ?
C124 C119 C120 120.3(8) . . ?
C120 C119 C102 121.3(8) . . ?
C119 C124 C131 122.5(8) . . ?
C119 C124 C123 118.2(10) . . ?
C123 C124 C131 119.3(10) . . ?
C28 C27 H27 118.5 . . ?
C28 C27 C26 123.0(9) . . ?
C26 C27 H27 118.5 . . ?
C80 C88 H88 107.1 . . ?
C80 C88 C90 112.7(7) . . ?
C80 C88 C89 111.2(7) . . ?
C90 C88 H88 107.1 . . ?
C90 C88 C89 111.2(6) . . ?
C89 C88 H88 107.1 . . ?
C145 C152 H152 107.7 . . ?
C145 C152 C153 110.8(9) . . ?
C153 C152 H152 107.7 . . ?
C154 C152 C145 112.5(8) . . ?
C154 C152 H152 107.7 . . ?
C154 C152 C153 110.2(8) . . ?
C64 C71 H71 107.2 . . ?
C74 C71 C64 110.2(7) . . ?
C74 C71 H71 107.2 . . ?
C73 C71 C64 112.8(7) . . ?
C73 C71 H71 107.2 . . ?
C73 C71 C74 111.9(8) . . ?
C97 C102 C119 121.5(6) . . ?
C101 C102 C97 117.1(7) . . ?
C101 C102 C119 121.4(6) . . ?
C42 C41 C40 118.5(6) . . ?
C42 C41 C47 120.2(7) . . ?
C40 C41 C47 121.2(7) . . ?
C99 C100 H100 119.2 . . ?
C99 C100 C101 121.6(7) . . ?
C101 C100 H100 119.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(9) . . ?
C13 C12 H12 120.6 . . ?
C25 C26 C27 117.9(9) . . ?
C25 C26 C9 126.1(14) . . ?
C25 C26 C9A 114.8(14) . . ?
C27 C26 C9 115.9(14) . . ?
C27 C26 C9A 126.8(15) . . ?
C39 C40 C41 122.1(7) . . ?
C39 C40 H40 118.9 . . ?
C41 C40 H40 118.9 . . ?
C103 C104 C109 123.0(9) . . ?
C103 C104 C105 117.7(10) . . ?
C105 C104 C109 119.3(11) . . ?
C102 C101 H101 119.8 . . ?
C100 C101 C102 120.3(7) . . ?
C100 C101 H101 119.8 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C108 C107 H107 119.0 . . ?
C106 C107 C108 121.9(11) . . ?
C106 C107 H107 119.0 . . ?
C91 C96 H96 119.5 . . ?
C95 C96 C91 121.1(9) . . ?
C95 C96 H96 119.5 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C146 C148 H14D 109.5 . . ?
C146 C148 H14E 109.5 . . ?
C146 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C124 C131 H131 107.5 . . ?
C124 C131 C133 114.4(8) . . ?
C132 C131 C124 110.0(8) . . ?
C132 C131 H131 107.5 . . ?
C132 C131 C133 109.5(8) . . ?
C133 C131 H131 107.5 . . ?
C135 C136 H136 119.0 . . ?
C137 C136 C135 122.1(6) . . ?
C137 C136 H136 119.0 . . ?
C28 C35 H35 106.8 . . ?
C28 C35 C37 114.5(7) . . ?
C28 C35 C36 109.2(6) . . ?
C37 C35 H35 106.8 . . ?
C37 C35 C36 112.2(8) . . ?
C36 C35 H35 106.8 . . ?
C160 C167 H167 107.9 . . ?
C168 C167 C160 111.7(7) . . ?
C168 C167 H167 107.9 . . ?
C169 C167 C160 110.7(6) . . ?
C169 C167 H167 107.9 . . ?
C169 C167 C168 110.5(7) . . ?
C76 C82 H82 107.6 . . ?
C83 C82 C76 111.2(7) . . ?
C83 C82 H82 107.6 . . ?
C84 C82 C76 111.2(7) . . ?
C84 C82 H82 107.6 . . ?
C84 C82 C83 111.3(8) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C156 C161 H161 107.9 . . ?
C163 C161 C156 112.1(6) . . ?
C163 C161 H161 107.9 . . ?
C162 C161 C156 110.6(7) . . ?
C162 C161 H161 107.9 . . ?
C162 C161 C163 110.5(6) . . ?
C62 C68 H68 107.2 . . ?
C69 C68 C62 110.9(7) . . ?
C69 C68 H68 107.2 . . ?
C70 C68 C62 114.7(7) . . ?
C70 C68 H68 107.2 . . ?
C70 C68 C69 109.2(9) . . ?
C158 C164 H164 107.2 . . ?
C158 C164 C165 109.6(8) . . ?
C72 C164 C158 112.9(8) . . ?
C72 C164 H164 107.2 . . ?
C72 C164 C165 112.5(8) . . ?
C165 C164 H164 107.2 . . ?
C104 C109 H109 105.8 . . ?
C111 C109 C104 113.6(9) . . ?
C111 C109 H109 105.8 . . ?
C111 C109 C110 112.7(11) . . ?
C110 C109 C104 112.3(10) . . ?
C110 C109 H109 105.8 . . ?
C143 C149 H149 107.8 . . ?
C151 C149 C143 110.8(8) . . ?
C151 C149 H149 107.8 . . ?
C150 C149 C143 113.6(9) . . ?
C150 C149 H149 107.8 . . ?
C150 C149 C151 108.9(11) . . ?
C164 C72 H72A 109.5 . . ?
C164 C72 H72B 109.5 . . ?
C164 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C112 C6 H6A 109.5 . . ?
C112 C6 H6B 109.5 . . ?
C112 C6 H6C 109.5 . . ?
C96 C95 H95 120.5 . . ?
C94 C95 C96 119.0(10) . . ?
C94 C95 H95 120.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C95 C94 F2 119.9(11) . . ?
C95 C94 C93 124.3(10) . . ?
C93 C94 F2 115.6(11) . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C161 C163 H16A 109.5 . . ?
C161 C163 H16B 109.5 . . ?
C161 C163 H16C 109.5 . . ?
H16A C163 H16B 109.5 . . ?
H16A C163 H16C 109.5 . . ?
H16B C163 H16C 109.5 . . ?
C152 C153 H15A 109.5 . . ?
C152 C153 H15B 109.5 . . ?
C152 C153 H15C 109.5 . . ?
H15A C153 H15B 109.5 . . ?
H15A C153 H15C 109.5 . . ?
H15B C153 H15C 109.5 . . ?
C120 C121 H121 117.6 . . ?
C122 C121 H121 117.6 . . ?
C122 C121 C120 124.8(12) . . ?
C41 C47 H47 107.7 . . ?
C48 C47 C41 113.3(9) . . ?
C48 C47 H47 107.7 . . ?
C49 C47 C41 111.3(10) . . ?
C49 C47 H47 107.7 . . ?
C49 C47 C48 108.9(10) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C167 C168 H16D 109.5 . . ?
C167 C168 H16E 109.5 . . ?
C167 C168 H16F 109.5 . . ?
H16D C168 H16E 109.5 . . ?
H16D C168 H16F 109.5 . . ?
H16E C168 H16F 109.5 . . ?
C119 C120 C125 121.1(9) . . ?
C121 C120 C119 116.3(11) . . ?
C121 C120 C125 122.7(11) . . ?
C152 C154 H15D 109.5 . . ?
C152 C154 H15E 109.5 . . ?
C152 C154 H15F 109.5 . . ?
H15D C154 H15E 109.5 . . ?
H15D C154 H15F 109.5 . . ?
H15E C154 H15F 109.5 . . ?
C121 C122 C128 135.9(13) . . ?
C121 C122 C5 98.1(12) . . ?
C123 C122 C121 116.9(11) . . ?
C123 C122 C128 107.1(12) . . ?
C123 C122 C5 144.5(13) . . ?
C92 C93 H93 122.6 . . ?
C94 C93 C92 114.8(9) . . ?
C94 C93 H93 122.6 . . ?
C164 C165 H16G 109.5 . . ?
C164 C165 H16H 109.5 . . ?
C164 C165 H16I 109.5 . . ?
H16G C165 H16H 109.5 . . ?
H16G C165 H16I 109.5 . . ?
H16H C165 H16I 109.5 . . ?
C124 C123 H123 118.3 . . ?
C122 C123 C124 123.4(12) . . ?
C122 C123 H123 118.3 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C167 C169 H16J 109.5 . . ?
C167 C169 H16K 109.5 . . ?
C167 C169 H16L 109.5 . . ?
H16J C169 H16K 109.5 . . ?
H16J C169 H16L 109.5 . . ?
H16K C169 H16L 109.5 . . ?
C161 C162 H16M 109.5 . . ?
C161 C162 H16N 109.5 . . ?
C161 C162 H16O 109.5 . . ?
H16M C162 H16N 109.5 . . ?
H16M C162 H16O 109.5 . . ?
H16N C162 H16O 109.5 . . ?
C104 C105 H105 119.7 . . ?
C106 C105 C104 120.7(12) . . ?
C106 C105 H105 119.7 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
C68 C69 H69A 109.5 . . ?
C68 C69 H69B 109.5 . . ?
C68 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C16 C14 H14 121.4 . . ?
C32 C14 C16 117.3(9) . . ?
C32 C14 H14 121.4 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C68 C70 H70A 109.5 . . ?
C68 C70 H70B 109.5 . . ?
C68 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
H13A C130 H13B 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C128 C129 H12A 109.5 . . ?
C128 C129 H12B 109.5 . . ?
C128 C129 H12C 109.5 . . ?
C108 C116 H116 109.8 . . ?
C118 C116 C108 110.5(12) . . ?
C118 C116 H116 109.8 . . ?
C117 C116 C108 110.2(11) . . ?
C117 C116 H116 109.8 . . ?
C117 C116 C118 106.7(11) . . ?
C120 C125 H125 106.9 . . ?
C126 C125 C120 112.8(10) . . ?
C126 C125 H125 106.9 . . ?
C126 C125 C127 111.7(12) . . ?
C127 C125 C120 111.2(12) . . ?
C127 C125 H125 106.9 . . ?
C107 C106 C105 120.1(10) . . ?
C107 C106 C112 107.2(12) . . ?
C107 C106 C1D 139.0(12) . . ?
C105 C106 C112 132.6(14) . . ?
C105 C106 C1D 100.8(12) . . ?
C6 C112 C106 105.5(14) . . ?
C6 C112 H112 112.2 . . ?
C6 C112 C166 111(2) . . ?
C106 C112 H112 112.2 . . ?
C166 C112 C106 103.6(13) . . ?
C166 C112 H112 112.2 . . ?
C109 C111 H11A 109.5 . . ?
C109 C111 H11B 109.5 . . ?
C109 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C122 C128 H128 113.4 . . ?
C130 C128 C122 104.2(13) . . ?
C130 C128 H128 113.4 . . ?
C129 C128 C122 104.1(14) . . ?
C129 C128 C130 107.6(17) . . ?
C129 C128 H128 113.4 . . ?
C12 C13 H13 120.1 . . ?
C32 C13 C12 119.7(10) . . ?
C32 C13 H13 120.1 . . ?
C116 C118 H11D 109.5 . . ?
C116 C118 H11E 109.5 . . ?
C116 C118 H11F 109.5 . . ?
H11D C118 H11E 109.5 . . ?
H11D C118 H11F 109.5 . . ?
H11E C118 H11F 109.5 . . ?
C112 C166 H16P 109.5 . . ?
C112 C166 H16Q 109.5 . . ?
C112 C166 H16R 109.5 . . ?
H16P C166 H16Q 109.5 . . ?
H16P C166 H16R 109.5 . . ?
H16Q C166 H16R 109.5 . . ?
C109 C110 H11G 109.5 . . ?
C109 C110 H11H 109.5 . . ?
C109 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
C125 C126 H12D 109.5 . . ?
C125 C126 H12E 109.5 . . ?
C125 C126 H12F 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
C116 C117 H11J 109.5 . . ?
C116 C117 H11K 109.5 . . ?
C116 C117 H11L 109.5 . . ?
H11J C117 H11K 109.5 . . ?
H11J C117 H11L 109.5 . . ?
H11K C117 H11L 109.5 . . ?
C125 C127 H12G 109.5 . . ?
C125 C127 H12H 109.5 . . ?
C125 C127 H12I 109.5 . . ?
H12G C127 H12H 109.5 . . ?
H12G C127 H12I 109.5 . . ?
H12H C127 H12I 109.5 . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13E 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13H 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C149 C151 H15G 109.5 . . ?
C149 C151 H15H 109.5 . . ?
C149 C151 H15I 109.5 . . ?
H15G C151 H15H 109.5 . . ?
H15G C151 H15I 109.5 . . ?
H15H C151 H15I 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C149 C150 H15J 109.5 . . ?
C149 C150 H15K 109.5 . . ?
C149 C150 H15L 109.5 . . ?
H15J C150 H15K 109.5 . . ?
H15J C150 H15L 109.5 . . ?
H15K C150 H15L 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C78 C85 H85 106.0 . . ?
C86 C85 C78 111(2) . . ?
C86 C85 H85 106.0 . . ?
C87 C85 C78 108(2) . . ?
C87 C85 C86 119(3) . . ?
C87 C85 H85 106.0 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H11M C114 H11N 109.5 . . ?
H11M C114 H11O 109.5 . . ?
H11N C114 H11O 109.5 . . ?
C1D C114 H11M 109.5 . . ?
C1D C114 H11N 109.5 . . ?
C1D C114 H11O 109.5 . . ?
C106 C1D H1D 111.8 . . ?
C114 C1D C106 108.1(17) . . ?
C114 C1D H1D 111.8 . . ?
C114 C1D C1E 111.7(19) . . ?
C1E C1D C106 101.2(14) . . ?
C1E C1D H1D 111.8 . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C122 C5 H5 114.8 . . ?
C7 C5 C122 105.0(15) . . ?
C7 C5 H5 114.8 . . ?
C7 C5 C8 108(2) . . ?
C8 C5 C122 98.0(13) . . ?
C8 C5 H5 114.8 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H87D C87A H87E 109.5 . . ?
H87D C87A H87F 109.5 . . ?
H87E C87A H87F 109.5 . . ?
C85A C87A H87D 109.5 . . ?
C85A C87A H87E 109.5 . . ?
C85A C87A H87F 109.5 . . ?
C78 C85A H85A 103.0 . . ?
C87A C85A C78 113.1(17) . . ?
C87A C85A H85A 103.0 . . ?
C87A C85A C86A 116(3) . . ?
C86A C85A C78 116.1(15) . . ?
C86A C85A H85A 103.0 . . ?
C85A C86A H86D 109.5 . . ?
C85A C86A H86E 109.5 . . ?
C85A C86A H86F 109.5 . . ?
H86D C86A H86E 109.5 . . ?
H86D C86A H86F 109.5 . . ?
H86E C86A H86F 109.5 . . ?
C26 C9 H9 106.4 . . ?
C15 C9 C26 113.6(16) . . ?
C15 C9 H9 106.4 . . ?
C10 C9 C26 110.8(17) . . ?
C10 C9 H9 106.4 . . ?
C10 C9 C15 113(2) . . ?
C9 C15 H15M 109.5 . . ?
C9 C15 H15N 109.5 . . ?
C9 C15 H15O 109.5 . . ?
H15M C15 H15N 109.5 . . ?
H15M C15 H15O 109.5 . . ?
H15N C15 H15O 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C26 C9A H9A 104.4 . . ?
C15A C9A C26 111.4(18) . . ?
C15A C9A H9A 104.4 . . ?
C10A C9A C26 112.8(16) . . ?
C10A C9A H9A 104.4 . . ?
C10A C9A C15A 118(2) . . ?
C9A C15A H15P 109.5 . . ?
C9A C15A H15Q 109.5 . . ?
C9A C15A H15R 109.5 . . ?
H15P C15A H15Q 109.5 . . ?
H15P C15A H15R 109.5 . . ?
H15Q C15A H15R 109.5 . . ?
C9A C10A H10D 109.5 . . ?
C9A C10A H10E 109.5 . . ?
C9A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
F1 C32 C14 115.5(10) . . ?
C13 C32 F1 121.2(11) . . ?
C13 C32 C14 123.3(9) . . ?

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
N4 C134 C135 C140 0.7(8) . . . . ?
N4 C134 C135 C136 179.7(5) . . . . ?
C139 C134 C135 C140 179.6(5) . . . . ?
C139 C134 C135 C136 -1.4(8) . . . . ?
C139 C155 C160 C159 177.2(6) . . . . ?
C139 C155 C160 C167 -3.5(9) . . . . ?
C139 C155 C156 C157 -177.4(6) . . . . ?
C139 C155 C156 C161 1.2(9) . . . . ?
C134 C139 C155 C160 98.8(7) . . . . ?
C134 C139 C155 C156 -81.7(7) . . . . ?
C134 C139 C138 C137 1.1(8) . . . . ?
C134 C135 C140 C141 88.6(7) . . . . ?
C134 C135 C140 C145 -95.8(7) . . . . ?
C134 C135 C136 C137 1.4(9) . . . . ?
C135 C140 C145 C144 -171.9(7) . . . . ?
C135 C140 C145 C152 9.6(11) . . . . ?
N2 C53 C54 C55 179.5(6) . . . . ?
N2 C53 C54 C59 -3.5(9) . . . . ?
C57 C58 C53 N2 179.8(5) . . . . ?
C57 C58 C53 C54 -1.5(9) . . . . ?
C57 C58 C75 C76 -83.6(8) . . . . ?
C57 C58 C75 C80 96.3(7) . . . . ?
C57 C56 C55 C54 1.4(12) . . . . ?
N1 C17 C18 C19 177.2(6) . . . . ?
N1 C17 C18 C23 -2.4(9) . . . . ?
C58 C57 C56 C55 -2.1(11) . . . . ?
C58 C53 C54 C55 0.8(10) . . . . ?
C58 C53 C54 C59 177.7(6) . . . . ?
C58 C75 C80 C79 178.8(5) . . . . ?
C58 C75 C80 C88 0.3(9) . . . . ?
C53 C58 C75 C76 96.3(7) . . . . ?
C53 C58 C75 C80 -83.8(7) . . . . ?
C53 C54 C59 C60 83.9(8) . . . . ?
C53 C54 C59 C64 -99.1(8) . . . . ?
C76 C75 C80 C79 -1.4(9) . . . . ?
C76 C75 C80 C88 -179.8(6) . . . . ?
C76 C77 C78 C79 -0.5(12) . . . . ?
C76 C77 C78 C85 -175.3(13) . . . . ?
C76 C77 C78 C85A 174.5(9) . . . . ?
C56 C57 C58 C53 2.1(9) . . . . ?
C56 C57 C58 C75 -178.0(6) . . . . ?
C56 C55 C54 C53 -0.7(11) . . . . ?
C56 C55 C54 C59 -177.8(7) . . . . ?
C22 C17 C18 C19 -1.5(10) . . . . ?
C22 C17 C18 C23 178.9(6) . . . . ?
C22 C38 C39 C44 -4.8(10) . . . . ?
C22 C38 C39 C40 174.3(7) . . . . ?
C22 C21 C20 C19 0.7(12) . . . . ?
C43 C38 C39 C44 179.1(7) . . . . ?
C43 C38 C39 C40 -1.8(10) . . . . ?
C43 C42 C41 C40 -0.3(12) . . . . ?
C43 C42 C41 C47 176.9(8) . . . . ?
C75 C58 C53 N2 -0.1(8) . . . . ?
C75 C58 C53 C54 178.7(6) . . . . ?
C75 C76 C77 C78 -0.2(11) . . . . ?
C75 C76 C82 C83 120.3(8) . . . . ?
C75 C76 C82 C84 -115.0(9) . . . . ?
C75 C80 C79 C78 0.7(11) . . . . ?
C75 C80 C88 C90 120.8(7) . . . . ?
C75 C80 C88 C89 -113.5(7) . . . . ?
C17 C22 C38 C43 85.3(8) . . . . ?
C17 C22 C38 C39 -90.9(8) . . . . ?
C17 C22 C21 C20 -0.1(11) . . . . ?
C17 C18 C23 C24 102.0(7) . . . . ?
C17 C18 C23 C28 -77.3(8) . . . . ?
C38 C22 C17 N1 -0.7(9) . . . . ?
C38 C22 C17 C18 178.0(6) . . . . ?
C38 C22 C21 C20 -177.5(7) . . . . ?
C38 C43 C42 C41 -1.8(11) . . . . ?
C38 C43 C50 C51 -112.7(7) . . . . ?
C38 C43 C50 C52 123.1(7) . . . . ?
C38 C39 C44 C45 125.4(9) . . . . ?
C38 C39 C44 C46 -107.9(9) . . . . ?
C38 C39 C40 C41 -0.4(12) . . . . ?
C42 C43 C38 C22 -173.3(6) . . . . ?
C42 C43 C38 C39 2.8(10) . . . . ?
C42 C43 C50 C51 65.7(9) . . . . ?
C42 C43 C50 C52 -58.4(8) . . . . ?
C42 C41 C40 C39 1.4(13) . . . . ?
C42 C41 C47 C48 -58.4(14) . . . . ?
C42 C41 C47 C49 64.7(14) . . . . ?
C80 C79 C78 C77 0.2(12) . . . . ?
C80 C79 C78 C85 175.8(11) . . . . ?
C80 C79 C78 C85A -174.3(11) . . . . ?
C55 C54 C59 C60 -99.3(8) . . . . ?
C55 C54 C59 C64 77.7(9) . . . . ?
C54 C59 C64 C63 -173.3(6) . . . . ?
C54 C59 C64 C71 7.9(10) . . . . ?
C79 C80 C88 C90 -57.7(9) . . . . ?
C79 C80 C88 C89 68.0(9) . . . . ?
C79 C78 C85 C86 -117(4) . . . . ?
C79 C78 C85 C87 110(3) . . . . ?
C79 C78 C85A C87A 51(4) . . . . ?
C79 C78 C85A C86A -87(3) . . . . ?
C77 C76 C75 C58 -179.1(5) . . . . ?
C77 C76 C75 C80 1.1(9) . . . . ?
C77 C76 C82 C83 -60.1(10) . . . . ?
C77 C76 C82 C84 64.6(10) . . . . ?
C77 C78 C85 C86 58(4) . . . . ?
C77 C78 C85 C87 -74(3) . . . . ?
C77 C78 C85A C87A -124(3) . . . . ?
C77 C78 C85A C86A 98(4) . . . . ?
C50 C43 C38 C22 5.1(9) . . . . ?
C50 C43 C38 C39 -178.7(6) . . . . ?
C50 C43 C42 C41 179.7(7) . . . . ?
N20 C91 C92 C93 -178.3(9) . . . . ?
N20 C91 C96 C95 177.5(10) . . . . ?
N3 C97 C102 C119 -1.2(11) . . . . ?
N3 C97 C102 C101 179.6(7) . . . . ?
C19 C18 C23 C24 -77.5(9) . . . . ?
C19 C18 C23 C28 103.2(8) . . . . ?
N10 C11 C16 C14 -178.3(8) . . . . ?
N10 C11 C12 C13 176.4(10) . . . . ?
C18 C19 C20 C21 -1.7(12) . . . . ?
C18 C23 C24 C29 -0.5(9) . . . . ?
C18 C23 C24 C25 -179.2(6) . . . . ?
C18 C23 C28 C27 179.4(6) . . . . ?
C18 C23 C28 C35 -2.9(9) . . . . ?
C155 C139 C134 N4 -2.1(8) . . . . ?
C155 C139 C134 C135 179.0(5) . . . . ?
C155 C139 C138 C137 -177.8(5) . . . . ?
C155 C160 C159 C158 2.0(11) . . . . ?
C155 C160 C167 C168 129.9(8) . . . . ?
C155 C160 C167 C169 -106.4(8) . . . . ?
C155 C156 C157 C158 -1.5(11) . . . . ?
C155 C156 C161 C163 136.2(7) . . . . ?
C155 C156 C161 C162 -100.1(9) . . . . ?
C160 C155 C156 C157 2.1(9) . . . . ?
C160 C155 C156 C161 -179.4(6) . . . . ?
C60 C59 C64 C63 3.7(10) . . . . ?
C60 C59 C64 C71 -175.1(7) . . . . ?
C60 C61 C62 C63 2.2(10) . . . . ?
C60 C61 C62 C68 -173.8(7) . . . . ?
C91 C92 C93 C94 0.0(17) . . . . ?
C91 C96 C95 C94 1(2) . . . . ?
C138 C139 C134 N4 179.0(5) . . . . ?
C138 C139 C134 C135 0.1(8) . . . . ?
C138 C139 C155 C160 -82.4(7) . . . . ?
C138 C139 C155 C156 97.1(7) . . . . ?
C138 C137 C136 C135 -0.3(10) . . . . ?
C156 C155 C160 C159 -2.3(9) . . . . ?
C156 C155 C160 C167 177.0(6) . . . . ?
C156 C157 C158 C159 1.2(12) . . . . ?
C156 C157 C158 C164 -178.6(7) . . . . ?
C98 C97 C102 C119 177.1(7) . . . . ?
C98 C97 C102 C101 -2.1(11) . . . . ?
C98 C103 C108 C107 179.1(7) . . . . ?
C98 C103 C108 C116 -1.1(12) . . . . ?
C98 C103 C104 C109 1.2(12) . . . . ?
C98 C103 C104 C105 -177.7(6) . . . . ?
C98 C99 C100 C101 0.0(14) . . . . ?
C59 C60 C61 C62 0.9(10) . . . . ?
C59 C60 C65 C67 -128.5(8) . . . . ?
C59 C60 C65 C66 107.3(9) . . . . ?
C59 C64 C63 C62 -0.4(11) . . . . ?
C59 C64 C71 C74 108.2(8) . . . . ?
C59 C64 C71 C73 -125.9(8) . . . . ?
C157 C156 C161 C163 -45.2(10) . . . . ?
C157 C156 C161 C162 78.5(9) . . . . ?
C157 C158 C159 C160 -1.4(11) . . . . ?
C157 C158 C164 C72 52.9(12) . . . . ?
C157 C158 C164 C165 -73.3(11) . . . . ?
C21 C22 C17 N1 -178.2(6) . . . . ?
C21 C22 C17 C18 0.5(10) . . . . ?
C21 C22 C38 C43 -97.5(8) . . . . ?
C21 C22 C38 C39 86.3(9) . . . . ?
C61 C60 C59 C54 173.1(6) . . . . ?
C61 C60 C59 C64 -3.9(9) . . . . ?
C61 C60 C65 C67 54.2(10) . . . . ?
C61 C60 C65 C66 -70.0(10) . . . . ?
C61 C62 C68 C69 72.9(10) . . . . ?
C61 C62 C68 C70 -162.9(8) . . . . ?
C23 C24 C29 C31 142.0(8) . . . . ?
C23 C24 C29 C30 -88.7(10) . . . . ?
C23 C24 C25 C26 0.9(12) . . . . ?
C23 C28 C27 C26 -1.3(12) . . . . ?
C23 C28 C35 C37 148.6(7) . . . . ?
C23 C28 C35 C36 -84.6(9) . . . . ?
C141 C142 C143 C144 4.2(12) . . . . ?
C141 C142 C143 C149 -175.4(7) . . . . ?
C141 C140 C145 C144 3.7(10) . . . . ?
C141 C140 C145 C152 -174.8(7) . . . . ?
C24 C23 C28 C27 0.1(10) . . . . ?
C24 C23 C28 C35 177.8(6) . . . . ?
C24 C25 C26 C27 -2.0(14) . . . . ?
C24 C25 C26 C9 174.4(13) . . . . ?
C24 C25 C26 C9A -173.8(13) . . . . ?
C142 C141 C140 C135 174.1(6) . . . . ?
C142 C141 C140 C145 -1.5(10) . . . . ?
C142 C141 C146 C147 67.3(9) . . . . ?
C142 C141 C146 C148 -57.4(9) . . . . ?
C142 C143 C149 C151 68.1(12) . . . . ?
C142 C143 C149 C150 -168.9(10) . . . . ?
C140 C135 C136 C137 -179.5(6) . . . . ?
C140 C141 C142 C143 -2.6(11) . . . . ?
C140 C141 C146 C147 -110.7(7) . . . . ?
C140 C141 C146 C148 124.6(8) . . . . ?
C140 C145 C152 C153 -125.3(8) . . . . ?
C140 C145 C152 C154 110.8(9) . . . . ?
C29 C24 C25 C26 -177.8(8) . . . . ?
C97 C98 C103 C108 -89.8(9) . . . . ?
C97 C98 C103 C104 89.8(9) . . . . ?
C97 C98 C99 C100 -1.0(12) . . . . ?
C97 C102 C101 C100 1.1(12) . . . . ?
C20 C19 C18 C17 2.0(11) . . . . ?
C20 C19 C18 C23 -178.4(7) . . . . ?
C64 C63 C62 C61 -2.5(11) . . . . ?
C64 C63 C62 C68 173.5(7) . . . . ?
C144 C145 C152 C153 56.2(11) . . . . ?
C144 C145 C152 C154 -67.7(11) . . . . ?
C144 C143 C149 C151 -111.4(12) . . . . ?
C144 C143 C149 C150 11.5(14) . . . . ?
C63 C64 C71 C74 -70.6(10) . . . . ?
C63 C64 C71 C73 55.3(10) . . . . ?
C63 C62 C68 C69 -103.1(10) . . . . ?
C63 C62 C68 C70 21.2(12) . . . . ?
C11 C16 C14 C32 1.7(15) . . . . ?
C11 C12 C13 C32 2(2) . . . . ?
C159 C160 C167 C168 -50.8(10) . . . . ?
C159 C160 C167 C169 72.9(10) . . . . ?
C159 C158 C164 C72 -126.8(9) . . . . ?
C159 C158 C164 C165 107.0(10) . . . . ?
C103 C98 C97 N3 4.5(10) . . . . ?
C103 C98 C97 C102 -173.8(7) . . . . ?
C103 C98 C99 C100 174.7(8) . . . . ?
C103 C108 C107 C106 -1.7(15) . . . . ?
C103 C108 C116 C118 -99.6(12) . . . . ?
C103 C108 C116 C117 142.6(10) . . . . ?
C103 C104 C109 C111 -117.3(11) . . . . ?
C103 C104 C109 C110 113.3(11) . . . . ?
C103 C104 C105 C106 -1.3(12) . . . . ?
C16 C11 C12 C13 -0.5(15) . . . . ?
C16 C14 C32 F1 179.2(9) . . . . ?
C16 C14 C32 C13 -0.1(19) . . . . ?
C145 C144 C143 C142 -1.8(13) . . . . ?
C145 C144 C143 C149 177.8(8) . . . . ?
C28 C23 C24 C29 178.8(6) . . . . ?
C28 C23 C24 C25 0.1(10) . . . . ?
C28 C27 C26 C25 2.2(14) . . . . ?
C28 C27 C26 C9 -174.5(12) . . . . ?
C28 C27 C26 C9A 173.0(14) . . . . ?
C65 C60 C59 C54 -4.2(9) . . . . ?
C65 C60 C59 C64 178.8(6) . . . . ?
C65 C60 C61 C62 178.3(6) . . . . ?
C146 C141 C142 C143 179.4(7) . . . . ?
C146 C141 C140 C135 -7.9(9) . . . . ?
C146 C141 C140 C145 176.5(7) . . . . ?
C92 C91 C96 C95 -4.4(17) . . . . ?
C108 C103 C104 C109 -179.3(8) . . . . ?
C108 C103 C104 C105 1.8(11) . . . . ?
C108 C107 C106 C105 2.3(17) . . . . ?
C108 C107 C106 C112 -175.2(10) . . . . ?
C108 C107 C106 C1D -176.2(12) . . . . ?
C99 C98 C97 N3 -179.6(7) . . . . ?
C99 C98 C97 C102 2.1(11) . . . . ?
C99 C98 C103 C108 94.6(10) . . . . ?
C99 C98 C103 C104 -85.9(10) . . . . ?
C99 C100 C101 C102 -0.1(14) . . . . ?
C143 C144 C145 C140 -2.1(13) . . . . ?
C143 C144 C145 C152 176.5(8) . . . . ?
C44 C39 C40 C41 178.7(8) . . . . ?
C25 C24 C29 C31 -39.3(11) . . . . ?
C25 C24 C29 C30 90.0(10) . . . . ?
C25 C26 C9 C15 -123(2) . . . . ?
C25 C26 C9 C10 109(2) . . . . ?
C25 C26 C9A C15A -158(2) . . . . ?
C25 C26 C9A C10A 67(3) . . . . ?
C119 C124 C131 C132 -101.8(9) . . . . ?
C119 C124 C131 C133 134.5(9) . . . . ?
C119 C124 C123 C122 -0.2(14) . . . . ?
C119 C102 C101 C100 -178.1(8) . . . . ?
C119 C120 C125 C126 -121.7(12) . . . . ?
C119 C120 C125 C127 111.9(12) . . . . ?
C124 C119 C102 C97 -93.3(9) . . . . ?
C124 C119 C102 C101 85.9(10) . . . . ?
C124 C119 C120 C121 -1.3(12) . . . . ?
C124 C119 C120 C125 178.9(9) . . . . ?
C27 C28 C35 C37 -33.9(10) . . . . ?
C27 C28 C35 C36 92.9(9) . . . . ?
C27 C26 C9 C15 54(3) . . . . ?
C27 C26 C9 C10 -74(2) . . . . ?
C27 C26 C9A C15A 31(3) . . . . ?
C27 C26 C9A C10A -104(2) . . . . ?
C88 C80 C79 C78 179.2(7) . . . . ?
C71 C64 C63 C62 178.4(7) . . . . ?
C102 C119 C124 C131 2.7(11) . . . . ?
C102 C119 C124 C123 -177.1(7) . . . . ?
C102 C119 C120 C121 176.3(7) . . . . ?
C102 C119 C120 C125 -3.4(12) . . . . ?
C12 C11 C16 C14 -1.4(13) . . . . ?
C12 C13 C32 F1 178.9(11) . . . . ?
C12 C13 C32 C14 -2(2) . . . . ?
C40 C39 C44 C45 -53.7(12) . . . . ?
C40 C39 C44 C46 73.1(11) . . . . ?
C40 C41 C47 C48 118.8(11) . . . . ?
C40 C41 C47 C49 -118.2(12) . . . . ?
C104 C103 C108 C107 -0.4(12) . . . . ?
C104 C103 C108 C116 179.4(9) . . . . ?
C104 C105 C106 C107 -0.7(15) . . . . ?
C104 C105 C106 C112 176.0(11) . . . . ?
C104 C105 C106 C1D 178.3(9) . . . . ?
C107 C108 C116 C118 80.1(13) . . . . ?
C107 C108 C116 C117 -37.6(16) . . . . ?
C107 C106 C112 C6 123(2) . . . . ?
C107 C106 C112 C166 -121.1(17) . . . . ?
C107 C106 C1D C114 78(2) . . . . ?
C107 C106 C1D C1E -40(2) . . . . ?
C96 C91 C92 C93 3.7(15) . . . . ?
C96 C95 C94 F2 177.2(11) . . . . ?
C96 C95 C94 C93 3(2) . . . . ?
C131 C124 C123 C122 -180.0(9) . . . . ?
C136 C135 C140 C141 -90.3(7) . . . . ?
C136 C135 C140 C145 85.2(8) . . . . ?
C136 C137 C138 C139 -1.1(9) . . . . ?
C35 C28 C27 C26 -179.0(8) . . . . ?
C167 C160 C159 C158 -177.3(7) . . . . ?
F2 C94 C93 C92 -178.0(9) . . . . ?
C82 C76 C75 C58 0.6(9) . . . . ?
C82 C76 C75 C80 -179.3(6) . . . . ?
C82 C76 C77 C78 -179.8(7) . . . . ?
C161 C156 C157 C158 179.9(7) . . . . ?
C164 C158 C159 C160 178.3(7) . . . . ?
C109 C104 C105 C106 179.7(9) . . . . ?
C95 C94 C93 C92 -3(2) . . . . ?
C121 C120 C125 C126 58.5(16) . . . . ?
C121 C120 C125 C127 -67.8(14) . . . . ?
C121 C122 C123 C124 0.5(16) . . . . ?
C121 C122 C128 C130 -50(2) . . . . ?
C121 C122 C128 C129 62(2) . . . . ?
C121 C122 C5 C7 127.2(17) . . . . ?
C121 C122 C5 C8 -122.0(14) . . . . ?
C47 C41 C40 C39 -175.8(9) . . . . ?
C120 C119 C124 C131 -179.6(8) . . . . ?
C120 C119 C124 C123 0.6(12) . . . . ?
C120 C119 C102 C97 89.0(10) . . . . ?
C120 C119 C102 C101 -91.8(10) . . . . ?
C120 C121 C122 C123 -1.4(17) . . . . ?
C120 C121 C122 C128 178.8(11) . . . . ?
C120 C121 C122 C5 -175.5(10) . . . . ?
C122 C121 C120 C119 1.8(15) . . . . ?
C122 C121 C120 C125 -178.5(11) . . . . ?
C123 C124 C131 C132 78.0(10) . . . . ?
C123 C124 C131 C133 -45.8(11) . . . . ?
C123 C122 C128 C130 129.9(14) . . . . ?
C123 C122 C128 C129 -117.4(16) . . . . ?
C123 C122 C5 C7 -44(3) . . . . ?
C123 C122 C5 C8 67(2) . . . . ?
C105 C104 C109 C111 61.6(13) . . . . ?
C105 C104 C109 C110 -67.8(13) . . . . ?
C105 C106 C112 C6 -54(2) . . . . ?
C105 C106 C112 C166 62(2) . . . . ?
C105 C106 C1D C114 -101(2) . . . . ?
C105 C106 C1D C1E 141.4(15) . . . . ?
C116 C108 C107 C106 178.5(11) . . . . ?
C128 C122 C123 C124 -179.6(9) . . . . ?
C5 C122 C123 C124 170.5(14) . . . . ?

_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_renphf_phno2
_database_code_depnum_ccdc_archive 'CCDC 2236806'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 Cl3 F N3 O2 P Re'
_chemical_formula_sum            'C31 H23 Cl3 F N3 O2 P Re'
_chemical_formula_weight         812.04
_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'
F F 0.0171 0.0103 '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'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z

_cell_length_a                   9.0634(18)
_cell_length_b                   25.461(5)
_cell_length_c                   13.352(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.20(3)
_cell_angle_gamma                90
_cell_volume                     3041.4(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12604
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.35
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.328
_exptl_absorpt_coefficient_mu    4.352
_exptl_absorpt_correction_T_max  0.7514
_exptl_absorpt_correction_T_min  0.2378
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
15 -17 1 0.0234
6 -16 1 0.0429
-1 -30 -29 0.2416
-2 20 25 0.2244
-6 -31 -1 0.0821
4 19 -1 0.0937
-21 7 2 0.0350

_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0749
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17337
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.309
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 148 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4098
_reflns_number_total             5953
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0568
_refine_ls_R_factor_gt           0.0281
_refine_ls_restrained_S_all      0.822
_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)+(0.0101P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0459
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H18(0.04) H24(0.04) H34(0.043) H19(0.047) H40(0.038) H16(0.05)
 H30(0.044) H15(0.053) H37(0.053) H36(0.047) H22(0.064) H31(0.057) H12(0.043)
 H28(0.054) H39(0.05) H38(0.053) H27(0.061) H25(0.048) H13(0.049) H21(0.069)
 H26(0.058) H32(0.059) H33(0.057)
 Fixed X: H18(0.908033) H24(0.59035) H34(0.240439) H19(0.938817) H40(0.49663)
 H16(0.900199) H30(0.497484) H15(1.009639) H37(0.044453) H36(0.205546)
 H22(0.604077) H31(0.377557) H12(0.860073) H28(0.349488) H39(0.333331)
 H38(0.107512) H27(0.347195) H25(0.5749) H13(0.97292) H21(0.633536)
 H26(0.455154) H32(0.195128) H33(0.128495)
 Fixed Y: H18(0.325493) H24(0.05096) H34(0.204718) H19(0.414537) H40(0.116968)
 H16(0.221331) H30(0.233791) H15(0.211032) H37(0.052703) H36(0.097887)
 H22(0.365474) H31(0.314092) H12(0.063276) H28(0.161321) H39(0.071316)
 H38(0.039763) H27(0.105984) H25(-0.003781) H13(0.053757) H21(0.454324)
 H26(0.023315) H32(0.340709) H33(0.286109)
 Fixed Z: H18(0.432702) H24(0.504936) H34(0.621123) H19(0.394411) H40(0.76121)
 H16(0.399334) H30(0.405207) H15(0.253114) H37(0.5903) H36(0.500519)
 H22(0.612818) H31(0.369377) H12(0.418997) H28(0.329702) H39(0.848931)
 H38(0.762264) H27(0.188318) H25(0.364981) H13(0.273217) H21(0.569729)
 H26(0.208313) H32(0.463007) H33(0.588028)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.74712(2) 0.16592(2) 0.62099(2) 0.02513(5) Uani 1 1 d . . . . .
Cl2 Cl 0.75393(13) 0.08055(4) 0.69721(8) 0.0331(3) Uani 1 1 d . . . . .
Cl3 Cl 0.98622(12) 0.18189(5) 0.72608(8) 0.0349(3) Uani 1 1 d . . . . .
Cl1 Cl 0.63691(12) 0.20812(5) 0.75443(8) 0.0336(3) Uani 1 1 d . . . . .
P1 P 0.48452(12) 0.15052(4) 0.54835(8) 0.0262(3) Uani 1 1 d . . . . .
F1 F 1.0604(3) 0.12609(12) 0.16749(18) 0.0507(8) Uani 1 1 d . . . . .
N10 N 0.8130(4) 0.14917(13) 0.5121(2) 0.0263(8) Uani 1 1 d . . . . .
C1 C 0.7414(5) 0.2419(2) 0.5772(3) 0.0322(11) Uani 1 1 d . . . . .
N1 N 0.7458(4) 0.28575(16) 0.5534(3) 0.0352(9) Uani 1 1 d . . . . .
C11 C 0.8713(5) 0.14377(18) 0.4224(3) 0.0269(10) Uani 1 1 d . . . . .
C23 C 0.4731(5) 0.11223(19) 0.4316(3) 0.0292(10) Uani 1 1 d . . . . .
C17 C 0.7556(5) 0.33853(19) 0.5267(3) 0.0318(10) Uani 1 1 d . . . . .
C29 C 0.3820(5) 0.21048(17) 0.5171(3) 0.0283(10) Uani 1 1 d . . . . .
O1 O 0.8984(6) 0.50734(17) 0.3981(3) 0.0769(14) Uani 1 1 d . . . . .
C18 C 0.8534(5) 0.35190(18) 0.4612(3) 0.0331(11) Uani 1 1 d . . . . .
H18 H 0.908033 0.325493 0.432702 0.040 Uiso 1 1 calc R U . . .
C35 C 0.3671(5) 0.11276(17) 0.6222(3) 0.0293(10) Uani 1 1 d . . . . .
C24 C 0.5393(5) 0.06245(18) 0.4410(3) 0.0331(11) Uani 1 1 d . . . . .
H24 H 0.590350 0.050960 0.504936 0.040 Uiso 1 1 calc R U . . .
C34 C 0.2703(5) 0.2268(2) 0.5706(4) 0.0359(12) Uani 1 1 d . . . . .
H34 H 0.240439 0.204718 0.621123 0.043 Uiso 1 1 calc R U . . .
C19 C 0.8707(6) 0.4042(2) 0.4379(3) 0.0396(12) Uani 1 1 d . . . . .
H19 H 0.938817 0.414537 0.394411 0.047 Uiso 1 1 calc R U . . .
C40 C 0.4044(5) 0.10418(18) 0.7258(3) 0.0320(10) Uani 1 1 d . . . . .
H40 H 0.496630 0.116968 0.761210 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9145(6) 0.1872(2) 0.3737(3) 0.0416(13) Uani 1 1 d . . . . .
H16 H 0.900199 0.221331 0.399334 0.050 Uiso 1 1 calc R U . . .
N2 N 0.8049(7) 0.4967(2) 0.4524(4) 0.0656(15) Uani 1 1 d . . . . .
C30 C 0.4212(6) 0.24416(19) 0.4423(4) 0.0369(12) Uani 1 1 d . . . . .
H30 H 0.497484 0.233791 0.405207 0.044 Uiso 1 1 calc R U . . .
C14 C 0.9970(5) 0.1322(2) 0.2524(3) 0.0352(12) Uani 1 1 d . . . . .
C15 C 0.9788(6) 0.18126(19) 0.2873(3) 0.0438(13) Uani 1 1 d . . . . .
H15 H 1.009639 0.211032 0.253114 0.053 Uiso 1 1 calc R U . . .
C37 C 0.1366(5) 0.0659(2) 0.6251(4) 0.0440(13) Uani 1 1 d . . . . .
H37 H 0.044453 0.052703 0.590300 0.053 Uiso 1 1 calc R U . . .
C36 C 0.2322(5) 0.0929(2) 0.5716(4) 0.0389(12) Uani 1 1 d . . . . .
H36 H 0.205546 0.097887 0.500519 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6714(7) 0.3754(2) 0.5685(4) 0.0532(15) Uani 1 1 d . . . . .
H22 H 0.604077 0.365474 0.612818 0.064 Uiso 1 1 calc R U . . .
O2 O 0.7251(7) 0.52833(18) 0.4848(3) 0.0979(19) Uani 1 1 d . . . . .
C31 C 0.3510(6) 0.2921(2) 0.4212(4) 0.0476(14) Uani 1 1 d . . . . .
H31 H 0.377557 0.314092 0.369377 0.057 Uiso 1 1 calc R U . . .
C12 C 0.8911(5) 0.09325(19) 0.3854(3) 0.0360(11) Uani 1 1 d . . . . .
H12 H 0.860073 0.063276 0.418997 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3980(6) 0.1282(2) 0.3372(3) 0.0452(13) Uani 1 1 d . . . . .
H28 H 0.349488 0.161321 0.329702 0.054 Uiso 1 1 calc R U . . .
C39 C 0.3075(6) 0.07697(19) 0.7780(4) 0.0418(13) Uani 1 1 d . . . . .
H39 H 0.333331 0.071316 0.848931 0.050 Uiso 1 1 calc R U . . .
C38 C 0.1739(6) 0.05820(19) 0.7265(4) 0.0438(13) Uani 1 1 d . . . . .
H38 H 0.107512 0.039763 0.762264 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3947(6) 0.0948(2) 0.2535(4) 0.0505(15) Uani 1 1 d . . . . .
H27 H 0.347195 0.105984 0.188318 0.061 Uiso 1 1 calc R U . . .
C25 C 0.5307(5) 0.0301(2) 0.3578(3) 0.0398(12) Uani 1 1 d . . . . .
H25 H 0.574900 -0.003781 0.364981 0.048 Uiso 1 1 calc R U . . .
C20 C 0.7879(6) 0.4404(2) 0.4788(3) 0.0434(13) Uani 1 1 d . . . . .
C13 C 0.9565(6) 0.0876(2) 0.2993(3) 0.0406(12) Uani 1 1 d . . . . .
H13 H 0.972920 0.053757 0.273217 0.049 Uiso 1 1 calc R U . . .
C21 C 0.6892(7) 0.4276(2) 0.5430(4) 0.0578(17) Uani 1 1 d . . . . .
H21 H 0.633536 0.454324 0.569729 0.069 Uiso 1 1 calc R U . . .
C26 C 0.4597(6) 0.0461(2) 0.2651(4) 0.0486(14) Uani 1 1 d . . . . .
H26 H 0.455154 0.023315 0.208313 0.058 Uiso 1 1 calc R U . . .
C32 C 0.2429(6) 0.3076(2) 0.4760(4) 0.0488(14) Uani 1 1 d . . . . .
H32 H 0.195128 0.340709 0.463007 0.059 Uiso 1 1 calc R U . . .
C33 C 0.2033(6) 0.2750(2) 0.5503(4) 0.0473(14) Uani 1 1 d . . . . .
H33 H 0.128495 0.286109 0.588028 0.057 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 Cl2 2.3967(12) . ?
Re1 Cl3 2.4203(13) . ?
Re1 Cl1 2.4282(11) . ?
Re1 P1 2.4536(13) . ?
Re1 N10 1.711(3) . ?
Re1 C1 2.020(5) . ?
P1 C23 1.827(4) . ?
P1 C29 1.801(4) . ?
P1 C35 1.834(4) . ?
F1 C14 1.360(5) . ?
N10 C11 1.390(5) . ?
C1 N1 1.162(6) . ?
N1 C17 1.397(6) . ?
C11 C16 1.372(6) . ?
C11 C12 1.400(6) . ?
C23 C24 1.399(6) . ?
C23 C28 1.394(6) . ?
C17 C18 1.383(6) . ?
C17 C22 1.383(7) . ?
C29 C34 1.393(6) . ?
C29 C30 1.405(6) . ?
O1 N2 1.231(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(6) . ?
C35 C40 1.388(6) . ?
C35 C36 1.393(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.375(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.377(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.358(7) . ?
C40 H40 0.9500 . ?
C40 C39 1.390(6) . ?
C16 H16 0.9500 . ?
C16 C15 1.381(6) . ?
N2 O2 1.208(7) . ?
N2 C20 1.489(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(7) . ?
C14 C15 1.353(6) . ?
C14 C13 1.375(7) . ?
C15 H15 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.390(6) . ?
C37 C38 1.356(7) . ?
C36 H36 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.387(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.372(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(6) . ?
C28 H28 0.9500 . ?
C28 C27 1.400(7) . ?
C39 H39 0.9500 . ?
C39 C38 1.379(7) . ?
C38 H38 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.372(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.361(6) . ?
C20 C21 1.372(8) . ?
C13 H13 0.9500 . ?
C21 H21 0.9500 . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(7) . ?
C33 H33 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 Cl3 86.93(4) . . ?
Cl2 Re1 Cl1 94.33(4) . . ?
Cl2 Re1 P1 88.88(4) . . ?
Cl3 Re1 Cl1 86.30(4) . . ?
Cl3 Re1 P1 167.95(3) . . ?
Cl1 Re1 P1 82.75(4) . . ?
N10 Re1 Cl2 98.39(12) . . ?
N10 Re1 Cl3 97.61(12) . . ?
N10 Re1 Cl1 166.87(12) . . ?
N10 Re1 P1 94.18(12) . . ?
N10 Re1 C1 89.40(17) . . ?
C1 Re1 Cl2 171.69(13) . . ?
C1 Re1 Cl3 89.18(14) . . ?
C1 Re1 Cl1 78.09(13) . . ?
C1 Re1 P1 93.47(14) . . ?
C23 P1 Re1 109.96(14) . . ?
C23 P1 C35 102.7(2) . . ?
C29 P1 Re1 112.83(14) . . ?
C29 P1 C23 107.3(2) . . ?
C29 P1 C35 104.27(19) . . ?
C35 P1 Re1 118.75(15) . . ?
C11 N10 Re1 171.2(3) . . ?
N1 C1 Re1 176.6(4) . . ?
C1 N1 C17 178.2(5) . . ?
N10 C11 C12 118.9(4) . . ?
C16 C11 N10 120.3(4) . . ?
C16 C11 C12 120.7(4) . . ?
C24 C23 P1 116.3(3) . . ?
C28 C23 P1 124.7(4) . . ?
C28 C23 C24 119.0(4) . . ?
C18 C17 N1 118.1(4) . . ?
C22 C17 N1 119.3(4) . . ?
C22 C17 C18 122.6(5) . . ?
C34 C29 P1 121.6(3) . . ?
C34 C29 C30 118.0(4) . . ?
C30 C29 P1 120.2(3) . . ?
C17 C18 H18 120.4 . . ?
C19 C18 C17 119.1(5) . . ?
C19 C18 H18 120.4 . . ?
C40 C35 P1 123.3(3) . . ?
C40 C35 C36 118.7(4) . . ?
C36 C35 P1 118.0(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 119.9(4) . . ?
C33 C34 H34 120.0 . . ?
C18 C19 H19 120.9 . . ?
C20 C19 C18 118.3(5) . . ?
C20 C19 H19 120.9 . . ?
C35 C40 H40 119.8 . . ?
C35 C40 C39 120.4(5) . . ?
C39 C40 H40 119.8 . . ?
C11 C16 H16 120.1 . . ?
C11 C16 C15 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
O1 N2 C20 117.3(6) . . ?
O2 N2 O1 124.9(6) . . ?
O2 N2 C20 117.8(6) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 C29 121.5(4) . . ?
C31 C30 H30 119.2 . . ?
F1 C14 C13 117.7(4) . . ?
C15 C14 F1 118.9(4) . . ?
C15 C14 C13 123.3(4) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 C16 118.7(4) . . ?
C14 C15 H15 120.7 . . ?
C36 C37 H37 119.7 . . ?
C38 C37 H37 119.7 . . ?
C38 C37 C36 120.5(5) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.1(5) . . ?
C37 C36 H36 119.9 . . ?
C17 C22 H22 121.4 . . ?
C17 C22 C21 117.3(5) . . ?
C21 C22 H22 121.4 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(5) . . ?
C32 C31 H31 120.3 . . ?
C11 C12 H12 120.5 . . ?
C13 C12 C11 119.0(4) . . ?
C13 C12 H12 120.5 . . ?
C23 C28 H28 120.3 . . ?
C23 C28 C27 119.4(5) . . ?
C27 C28 H28 120.3 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(5) . . ?
C38 C39 H39 120.1 . . ?
C37 C38 C39 120.4(5) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.2(5) . . ?
C26 C27 H27 119.9 . . ?
C24 C25 H25 119.6 . . ?
C26 C25 C24 120.9(5) . . ?
C26 C25 H25 119.6 . . ?
C19 C20 N2 118.3(5) . . ?
C19 C20 C21 123.2(5) . . ?
C21 C20 N2 118.6(5) . . ?
C14 C13 C12 118.3(5) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C22 C21 H21 120.2 . . ?
C20 C21 C22 119.6(5) . . ?
C20 C21 H21 120.2 . . ?
C27 C26 H26 119.8 . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.8 . . ?
C31 C32 H32 120.0 . . ?
C31 C32 C33 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 121.3(5) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?

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 P1 C23 C24 60.4(4) . . . . ?
Re1 P1 C23 C28 -122.9(4) . . . . ?
Re1 P1 C29 C34 -111.3(4) . . . . ?
Re1 P1 C29 C30 63.9(4) . . . . ?
Re1 P1 C35 C40 17.6(4) . . . . ?
Re1 P1 C35 C36 -164.0(3) . . . . ?
P1 C23 C24 C25 177.4(4) . . . . ?
P1 C23 C28 C27 -178.7(4) . . . . ?
P1 C29 C34 C33 174.4(4) . . . . ?
P1 C29 C30 C31 -175.7(4) . . . . ?
P1 C35 C40 C39 177.4(4) . . . . ?
P1 C35 C36 C37 -177.4(4) . . . . ?
F1 C14 C15 C16 -179.9(4) . . . . ?
F1 C14 C13 C12 -179.7(4) . . . . ?
N10 C11 C16 C15 176.9(4) . . . . ?
N10 C11 C12 C13 -176.5(4) . . . . ?
N1 C17 C18 C19 -176.6(4) . . . . ?
N1 C17 C22 C21 177.4(5) . . . . ?
C11 C16 C15 C14 0.3(8) . . . . ?
C11 C12 C13 C14 -1.1(7) . . . . ?
C23 P1 C29 C34 127.4(4) . . . . ?
C23 P1 C29 C30 -57.4(4) . . . . ?
C23 P1 C35 C40 139.1(4) . . . . ?
C23 P1 C35 C36 -42.5(4) . . . . ?
C23 C24 C25 C26 0.8(7) . . . . ?
C23 C28 C27 C26 2.6(8) . . . . ?
C17 C18 C19 C20 -1.4(7) . . . . ?
C17 C22 C21 C20 -0.2(8) . . . . ?
C29 P1 C23 C24 -176.5(3) . . . . ?
C29 P1 C23 C28 0.2(5) . . . . ?
C29 P1 C35 C40 -109.0(4) . . . . ?
C29 P1 C35 C36 69.4(4) . . . . ?
C29 C34 C33 C32 1.1(8) . . . . ?
C29 C30 C31 C32 1.3(8) . . . . ?
O1 N2 C20 C19 -3.1(7) . . . . ?
O1 N2 C20 C21 177.1(5) . . . . ?
C18 C17 C22 C21 -0.6(8) . . . . ?
C18 C19 C20 N2 -179.1(4) . . . . ?
C18 C19 C20 C21 0.7(8) . . . . ?
C35 P1 C23 C24 -66.9(4) . . . . ?
C35 P1 C23 C28 109.8(4) . . . . ?
C35 P1 C29 C34 18.9(4) . . . . ?
C35 P1 C29 C30 -165.9(4) . . . . ?
C35 C40 C39 C38 0.3(7) . . . . ?
C24 C23 C28 C27 -2.1(7) . . . . ?
C24 C25 C26 C27 -0.3(8) . . . . ?
C34 C29 C30 C31 -0.4(7) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C40 C35 C36 C37 1.1(7) . . . . ?
C40 C39 C38 C37 0.3(7) . . . . ?
C16 C11 C12 C13 0.6(7) . . . . ?
N2 C20 C21 C22 179.9(5) . . . . ?
C30 C29 C34 C33 -0.8(7) . . . . ?
C30 C31 C32 C33 -1.0(8) . . . . ?
C15 C14 C13 C12 1.3(8) . . . . ?
C36 C35 C40 C39 -1.0(7) . . . . ?
C36 C37 C38 C39 -0.2(8) . . . . ?
C22 C17 C18 C19 1.4(7) . . . . ?
O2 N2 C20 C19 176.2(5) . . . . ?
O2 N2 C20 C21 -3.7(8) . . . . ?
C31 C32 C33 C34 -0.2(8) . . . . ?
C12 C11 C16 C15 -0.2(7) . . . . ?
C28 C23 C24 C25 0.4(7) . . . . ?
C28 C27 C26 C25 -1.4(8) . . . . ?
C38 C37 C36 C35 -0.5(8) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_renphf_phno2        
;
PROBLEM: ALERT_3_B Missing # of FCF Reflection(s) Below Theta(Min). 13 Note
RESPONSE: The data set was collected with the automated data collection 
routine of the IPDS 2T 
;
####################################################################### 
# 
# 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_renphf_tripp1
_database_code_depnum_ccdc_archive 'CCDC 2236809'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
_audit_creation_date             2023-01-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C61 H68 Cl3 F N2 P Re, C4 H8 O'
_chemical_formula_sum            'C65 H76 Cl3 F N2 O P Re'
_chemical_formula_weight         1243.79
_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'
F F 0.0171 0.0103 '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'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   10.858(2)
_cell_length_b                   14.422(3)
_cell_length_c                   20.631(4)
_cell_angle_alpha                77.64(3)
_cell_angle_beta                 75.03(3)
_cell_angle_gamma                81.35(3)
_cell_volume                     3033.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14346
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.23
_cell_measurement_theta_min      3.33
_shelx_estimated_absorpt_T_max   0.898
_shelx_estimated_absorpt_T_min   0.539
_exptl_absorpt_coefficient_mu    2.206
_exptl_absorpt_correction_T_max  0.8662
_exptl_absorpt_correction_T_min  0.6590
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1276
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -29 16 0.0650
-1 14 -1 0.0238
-8 -2 -17 0.1160
22 -3 29 0.1647
-2 -7 -19 0.0456
1 7 30 0.0313
-19 19 -18 0.0928
18 -20 -9 0.1782

_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_av_unetI/netI     0.1409
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25108
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.365
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 214 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7913
_reflns_number_total             11861
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'XT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         11861
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      0.755
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0618
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H64(0.046) H16(0.047) H42(0.051) H54(0.043) H63(0.056) H50(0.047)
 H12(0.042) H19(0.043) H30A(0.083) H30B(0.083) H30C(0.083) H60(0.049)
 H70(0.061) H58(0.048) H29(0.042) H13(0.051) H66(0.05) H21(0.048) H27(0.048)
 H55(0.053) H33A(0.103) H33B(0.103) H33C(0.103) H15(0.055) H62(0.066)
 H46A(0.105) H46B(0.105) H46C(0.105) H35(0.055) H40(0.056) H56(0.064)
 H32(0.058) H44(0.063) H57(0.06) H25(0.044) H20(0.055) H47(0.072) H31A(0.08)
 H31B(0.08) H31C(0.08) H67(0.066) H34A(0.101) H34B(0.101) H34C(0.101)
 H61(0.064) H69(0.079) H51A(0.091) H51B(0.091) H51C(0.091) H48A(0.123)
 H48B(0.123) H48C(0.123) H68(0.078) H52A(0.087) H52B(0.087) H52C(0.087)
 H10A(0.09) H10B(0.09) H37A(0.133) H37B(0.133) H37C(0.133) H10C(0.103)
 H10D(0.103) H36A(0.123) H36B(0.123) H36C(0.123) H49A(0.149) H49B(0.149)
 H49C(0.149) H10E(0.123) H10F(0.123) H45A(0.122) H45B(0.122) H45C(0.122)
 H10G(0.141) H10H(0.141)
 Fixed X: H64(0.556855) H16(0.538791) H42(0.598521) H54(0.857848)
 H63(0.336579) H50(0.45367) H12(0.855276) H19(0.448522) H30A(0.739855)
 H30B(0.847693) H30C(0.701892) H60(0.578767) H70(0.600484) H58(0.785551)
 H29(0.75582) H13(0.722267) H66(0.979299) H21(0.576696) H27(0.255131)
 H55(0.909578) H33A(0.44249) H33B(0.535282) H33C(0.534901) H15(0.40854)
 H62(0.237054) H46A(1.069439) H46B(1.067217) H46C(1.023988) H35(0.317141)
 H40(0.93291) H56(0.903478) H32(0.323453) H44(0.848475) H57(0.83792)
 H25(0.61404) H20(0.477197) H47(0.75417) H31A(0.818728) H31B(0.809652)
 H31C(0.916067) H67(1.019144) H34A(0.226977) H34B(0.254883) H34C(0.346904)
 H61(0.357838) H69(0.639997) H51A(0.27813) H51B(0.384169) H51C(0.378209)
 H48A(0.890944) H48B(0.803445) H48C(0.948404) H68(0.849832) H52A(0.404848)
 H52B(0.47067) H52C(0.32591) H10A(0.198653) H10B(0.105934) H37A(0.207309)
 H37B(0.109316) H37C(0.122749) H10C(0.335866) H10D(0.209008) H36A(0.149072)
 H36B(0.169435) H36C(0.278152) H49A(0.98589) H49B(0.875357) H49C(0.961777)
 H10E(0.259831) H10F(0.4038) H45A(0.798821) H45B(0.944778) H45C(0.912531)
 H10G(0.314431) H10H(0.421641)
 Fixed Y: H64(0.218457) H16(0.459643) H42(-0.05692) H54(0.431408)
 H63(0.260598) H50(0.173965) H12(0.594939) H19(0.434545) H30A(0.583624)
 H30B(0.495492) H30C(0.476707) H60(0.36875) H70(0.099918) H58(0.185087)
 H29(0.449544) H13(0.735263) H66(0.12068) H21(0.157065) H27(0.614849)
 H55(0.494268) H33A(0.896537) H33B(0.806087) H33C(0.837727) H15(0.60014)
 H62(0.357936) H46A(0.085007) H46B(0.198662) H46C(0.148527) H35(0.369516) H40(-
 0.021615) H56(0.400301) H32(0.768688) H44(0.22094) H57(0.248838) H25(0.682732)
 H20(0.29421) H47(-0.182895) H31A(0.642266) H31B(0.581725) H31C(0.548952) H67(-
 0.042116) H34A(0.768914) H34B(0.874366) H34C(0.815239) H61(0.414521) H69(-
 0.064077) H51A(0.100018) H51B(0.120429) H51C(0.014715) H48A(-0.284712) H48B(-
 0.220624) H48C(-0.19928) H68(-0.135377) H52A(-0.00545) H52B(0.074067)
 H52C(0.095288) H10A(0.966604) H10B(1.018733) H37A(0.463853) H37B(0.410797)
 H37C(0.52176) H10C(1.074489) H10D(1.140906) H36A(0.487643) H36B(0.37353)
 H36C(0.433021) H49A(-0.106439) H49B(-0.120899) H49C(-0.211565) H10E(1.124074)
 H10F(1.112684) H45A(0.145487) H45B(0.168652) H45C(0.062441) H10G(0.981481)
 H10H(0.960507)
 Fixed Z: H64(0.70569) H16(0.67578) H42(0.847496) H54(0.506479) H63(0.732238)
 H50(0.857235) H12(0.570491) H19(0.985184) H30A(0.908705) H30B(0.899891)
 H30C(0.935398) H60(0.514382) H70(0.614953) H58(0.465249) H29(0.822807)
 H13(0.547956) H66(0.571802) H21(1.019748) H27(0.813833) H55(0.38971)
 H33A(0.719353) H33B(0.696539) H33C(0.766359) H15(0.649359) H62(0.651575)
 H46A(0.888199) H46B(0.874703) H46C(0.823196) H35(0.884111) H40(0.882444)
 H56(0.311536) H32(0.741259) H44(0.903209) H57(0.348545) H25(0.783446)
 H20(1.059949) H47(0.841941) H31A(0.785793) H31B(0.73091) H31C(0.774577)
 H67(0.575087) H34A(0.858522) H34B(0.818333) H34C(0.865455) H61(0.541724)
 H69(0.619328) H51A(0.93709) H51B(0.972204) H51C(0.961399) H48A(0.894044)
 H48B(0.946493) H48C(0.911092) H68(0.597845) H52A(0.837288) H52B(0.776656)
 H52C(0.817751) H10A(0.717272) H10B(0.668369) H37A(0.967675) H37B(0.945823)
 H37C(0.916208) H10C(0.67655) H10D(0.66136) H36A(0.807171) H36B(0.822301)
 H36C(0.769308) H49A(0.778604) H49B(0.744317) H49C(0.774455) H10E(0.549169)
 H10F(0.560053) H45A(1.016792) H45B(0.998331) H45C(1.002841) H10G(0.528629)
 H10H(0.572026)
;
_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 0.85913(2) 0.31792(2) 0.66367(2) 0.02302(6) Uani 1 1 d . . . . .
Cl3 Cl 0.98540(11) 0.35968(10) 0.73204(7) 0.0375(3) Uani 1 1 d . . . . .
Cl1 Cl 0.89741(12) 0.15635(9) 0.71667(6) 0.0363(3) Uani 1 1 d . . . . .
Cl2 Cl 1.05505(11) 0.30493(10) 0.57847(6) 0.0368(3) Uani 1 1 d . . . . .
P1 P 0.76113(12) 0.25531(10) 0.58899(7) 0.0276(3) Uani 1 1 d . . . . .
N10 N 0.7894(3) 0.4294(3) 0.63732(19) 0.0274(10) Uani 1 1 d . . . . .
N2 N 0.6492(3) 0.3063(3) 0.8044(2) 0.0242(9) Uani 1 1 d . . . . .
C7 C 0.7181(4) 0.3079(3) 0.7504(3) 0.0271(11) Uani 1 1 d . . . . .
F1 F 0.4812(3) 0.7594(3) 0.58297(19) 0.0707(11) Uani 1 1 d . . . . .
C65 C 0.7849(4) 0.1278(4) 0.5929(2) 0.0330(12) Uani 1 1 d . . . . .
C11 C 0.7096(4) 0.5143(4) 0.6239(2) 0.0298(12) Uani 1 1 d . . . . .
C53 C 0.8157(4) 0.3023(4) 0.4981(2) 0.0288(12) Uani 1 1 d . . . . .
C59 C 0.5886(4) 0.2881(4) 0.6061(2) 0.0333(12) Uani 1 1 d . . . . .
C64 C 0.5164(4) 0.2570(4) 0.6721(3) 0.0384(13) Uani 1 1 d . . . . .
H64 H 0.556855 0.218457 0.705690 0.046 Uiso 1 1 calc R U . . .
C16 C 0.5755(4) 0.5154(4) 0.6490(3) 0.0389(14) Uani 1 1 d . . . . .
H16 H 0.538791 0.459643 0.675780 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5329(4) 0.3840(3) 0.8975(2) 0.0267(11) Uani 1 1 d . . . . .
C23 C 0.5033(4) 0.4783(3) 0.8536(2) 0.0269(11) Uani 1 1 d . . . . .
C38 C 0.6727(4) 0.1240(3) 0.8947(2) 0.0316(12) Uani 1 1 d . . . . .
C17 C 0.5966(4) 0.3024(3) 0.8746(2) 0.0247(11) Uani 1 1 d . . . . .
C43 C 0.5956(5) 0.0684(4) 0.8755(2) 0.0314(13) Uani 1 1 d . . . . .
C42 C 0.6495(5) -0.0197(4) 0.8608(3) 0.0425(14) Uani 1 1 d . . . . .
H42 H 0.598521 -0.056920 0.847496 0.051 Uiso 1 1 calc R U . . .
C54 C 0.8535(4) 0.3939(4) 0.4746(2) 0.0355(13) Uani 1 1 d . . . . .
H54 H 0.857848 0.431408 0.506479 0.043 Uiso 1 1 calc R U . . .
C28 C 0.3749(4) 0.5055(4) 0.8473(2) 0.0298(12) Uani 1 1 d . . . . .
C39 C 0.8004(5) 0.0916(4) 0.8965(2) 0.0353(13) Uani 1 1 d . . . . .
C63 C 0.3861(6) 0.2829(5) 0.6879(3) 0.0464(17) Uani 1 1 d . . . . .
H63 H 0.336579 0.260598 0.732238 0.056 Uiso 1 1 calc R U . . .
C50 C 0.4583(5) 0.1031(4) 0.8722(3) 0.0395(13) Uani 1 1 d . . . . .
H50 H 0.453670 0.173965 0.857235 0.047 Uiso 1 1 calc R U . . .
C22 C 0.6123(4) 0.2147(4) 0.9182(2) 0.0299(12) Uani 1 1 d . . . . .
C12 C 0.7649(5) 0.5960(4) 0.5866(2) 0.0348(12) Uani 1 1 d . . . . .
H12 H 0.855276 0.594939 0.570491 0.042 Uiso 1 1 calc R U . . .
C19 C 0.4901(5) 0.3790(4) 0.9679(2) 0.0358(13) Uani 1 1 d . . . . .
H19 H 0.448522 0.434545 0.985184 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4268(5) 0.6671(4) 0.7974(3) 0.0400(13) Uani 1 1 d . . . . .
C30 C 0.7580(5) 0.5183(5) 0.8998(3) 0.0550(17) Uani 1 1 d . . . . .
H30A H 0.739855 0.583624 0.908705 0.083 Uiso 1 1 calc R U . . .
H30B H 0.847693 0.495492 0.899891 0.083 Uiso 1 1 calc R U . . .
H30C H 0.701892 0.476707 0.935398 0.083 Uiso 1 1 calc R U . . .
C60 C 0.5293(5) 0.3466(4) 0.5588(3) 0.0404(14) Uani 1 1 d . . . . .
H60 H 0.578767 0.368750 0.514382 0.049 Uiso 1 1 calc R U . . .
C70 C 0.6864(5) 0.0713(4) 0.6068(3) 0.0505(16) Uani 1 1 d . . . . .
H70 H 0.600484 0.099918 0.614953 0.061 Uiso 1 1 calc R U . . .
C24 C 0.5948(4) 0.5455(4) 0.8274(2) 0.0301(12) Uani 1 1 d . . . . .
C58 C 0.8107(5) 0.2479(4) 0.4502(3) 0.0400(13) Uani 1 1 d . . . . .
H58 H 0.785551 0.185087 0.465249 0.048 Uiso 1 1 calc R U . . .
C29 C 0.7342(4) 0.5167(4) 0.8307(3) 0.0347(13) Uani 1 1 d . . . . .
H29 H 0.755820 0.449544 0.822807 0.042 Uiso 1 1 calc R U . . .
C13 C 0.6866(5) 0.6785(4) 0.5734(3) 0.0425(14) Uani 1 1 d . . . . .
H13 H 0.722267 0.735263 0.547956 0.051 Uiso 1 1 calc R U . . .
C41 C 0.7727(6) -0.0573(4) 0.8642(3) 0.0432(14) Uani 1 1 d . . . . .
C66 C 0.9095(5) 0.0834(4) 0.5813(3) 0.0414(14) Uani 1 1 d . . . . .
H66 H 0.979299 0.120680 0.571802 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5665(5) 0.2145(4) 0.9882(2) 0.0399(14) Uani 1 1 d . . . . .
H21 H 0.576696 0.157065 1.019748 0.048 Uiso 1 1 calc R U . . .
C27 C 0.3405(5) 0.5976(4) 0.8190(3) 0.0401(13) Uani 1 1 d . . . . .
H27 H 0.255131 0.614849 0.813833 0.048 Uiso 1 1 calc R U . . .
C55 C 0.8850(4) 0.4313(4) 0.4053(3) 0.0443(15) Uani 1 1 d . . . . .
H55 H 0.909578 0.494268 0.389710 0.053 Uiso 1 1 calc R U . . .
C33 C 0.4818(6) 0.8329(4) 0.7356(3) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.442490 0.896537 0.719353 0.103 Uiso 1 1 calc R U . . .
H33B H 0.535282 0.806087 0.696539 0.103 Uiso 1 1 calc R U . . .
H33C H 0.534901 0.837727 0.766359 0.103 Uiso 1 1 calc R U . . .
C15 C 0.4992(5) 0.5980(4) 0.6343(3) 0.0455(15) Uani 1 1 d . . . . .
H15 H 0.408540 0.600140 0.649359 0.055 Uiso 1 1 calc R U . . .
C62 C 0.3269(5) 0.3407(5) 0.6400(4) 0.0551(19) Uani 1 1 d . . . . .
H62 H 0.237054 0.357936 0.651575 0.066 Uiso 1 1 calc R U . . .
C46 C 1.0240(5) 0.1456(5) 0.8711(3) 0.070(2) Uani 1 1 d . . . . .
H46A H 1.069439 0.085007 0.888199 0.105 Uiso 1 1 calc R U . . .
H46B H 1.067217 0.198662 0.874703 0.105 Uiso 1 1 calc R U . . .
H46C H 1.023988 0.148527 0.823196 0.105 Uiso 1 1 calc R U . . .
C35 C 0.2745(5) 0.4345(4) 0.8700(3) 0.0458(15) Uani 1 1 d . . . . .
H35 H 0.317141 0.369516 0.884111 0.055 Uiso 1 1 calc R U . . .
C40 C 0.8467(5) 0.0013(4) 0.8812(3) 0.0466(15) Uani 1 1 d . . . . .
H40 H 0.932910 -0.021615 0.882444 0.056 Uiso 1 1 calc R U . . .
C56 C 0.8802(5) 0.3755(5) 0.3591(3) 0.0537(17) Uani 1 1 d . . . . .
H56 H 0.903478 0.400301 0.311536 0.064 Uiso 1 1 calc R U . . .
C32 C 0.3788(5) 0.7693(4) 0.7731(3) 0.0487(15) Uani 1 1 d . . . . .
H32 H 0.323453 0.768688 0.741259 0.058 Uiso 1 1 calc R U . . .
C44 C 0.8851(5) 0.1531(5) 0.9137(3) 0.0529(16) Uani 1 1 d . . . . .
H44 H 0.848475 0.220940 0.903209 0.063 Uiso 1 1 calc R U . . .
C57 C 0.8425(5) 0.2856(5) 0.3808(3) 0.0502(16) Uani 1 1 d . . . . .
H57 H 0.837920 0.248838 0.348545 0.060 Uiso 1 1 calc R U . . .
C25 C 0.5530(5) 0.6373(4) 0.8006(3) 0.0364(13) Uani 1 1 d . . . . .
H25 H 0.614040 0.682732 0.783446 0.044 Uiso 1 1 calc R U . . .
C20 C 0.5068(5) 0.2960(4) 1.0122(3) 0.0456(15) Uani 1 1 d . . . . .
H20 H 0.477197 0.294210 1.059949 0.055 Uiso 1 1 calc R U . . .
C47 C 0.8281(6) -0.1543(4) 0.8477(3) 0.0602(18) Uani 1 1 d . . . . .
H47 H 0.754170 -0.182895 0.841941 0.072 Uiso 1 1 calc R U . . .
C31 C 0.8282(5) 0.5780(4) 0.7755(3) 0.0530(17) Uani 1 1 d . . . . .
H31A H 0.818728 0.642266 0.785793 0.080 Uiso 1 1 calc R U . . .
H31B H 0.809652 0.581725 0.730910 0.080 Uiso 1 1 calc R U . . .
H31C H 0.916067 0.548952 0.774577 0.080 Uiso 1 1 calc R U . . .
C14 C 0.5571(5) 0.6781(4) 0.5970(3) 0.0434(14) Uani 1 1 d . . . . .
O100 O 0.2490(6) 0.9375(4) 0.6264(4) 0.117(2) Uani 1 1 d . . . . .
C67 C 0.9333(6) -0.0132(5) 0.5832(3) 0.0549(16) Uani 1 1 d . . . . .
H67 H 1.019144 -0.042116 0.575087 0.066 Uiso 1 1 calc R U . . .
C34 C 0.2942(6) 0.8107(4) 0.8344(3) 0.0675(19) Uani 1 1 d . . . . .
H34A H 0.226977 0.768914 0.858522 0.101 Uiso 1 1 calc R U . . .
H34B H 0.254883 0.874366 0.818333 0.101 Uiso 1 1 calc R U . . .
H34C H 0.346904 0.815239 0.865455 0.101 Uiso 1 1 calc R U . . .
C61 C 0.3980(5) 0.3740(5) 0.5747(3) 0.0535(17) Uani 1 1 d . . . . .
H61 H 0.357838 0.414521 0.541724 0.064 Uiso 1 1 calc R U . . .
C69 C 0.7096(7) -0.0264(5) 0.6092(3) 0.0656(19) Uani 1 1 d . . . . .
H69 H 0.639997 -0.064077 0.619328 0.079 Uiso 1 1 calc R U . . .
C51 C 0.3665(5) 0.0828(5) 0.9419(3) 0.0604(18) Uani 1 1 d . . . . .
H51A H 0.278130 0.100018 0.937090 0.091 Uiso 1 1 calc R U . . .
H51B H 0.384169 0.120429 0.972204 0.091 Uiso 1 1 calc R U . . .
H51C H 0.378209 0.014715 0.961399 0.091 Uiso 1 1 calc R U . . .
C48 C 0.8714(7) -0.2203(5) 0.9046(4) 0.082(2) Uani 1 1 d . . . . .
H48A H 0.890944 -0.284712 0.894044 0.123 Uiso 1 1 calc R U . . .
H48B H 0.803445 -0.220624 0.946493 0.123 Uiso 1 1 calc R U . . .
H48C H 0.948404 -0.199280 0.911092 0.123 Uiso 1 1 calc R U . . .
C68 C 0.8332(7) -0.0686(5) 0.5969(3) 0.0648(19) Uani 1 1 d . . . . .
H68 H 0.849832 -0.135377 0.597845 0.078 Uiso 1 1 calc R U . . .
C52 C 0.4107(6) 0.0632(5) 0.8214(3) 0.0583(17) Uani 1 1 d . . . . .
H52A H 0.404848 -0.005450 0.837288 0.087 Uiso 1 1 calc R U . . .
H52B H 0.470670 0.074067 0.776656 0.087 Uiso 1 1 calc R U . . .
H52C H 0.325910 0.095288 0.817751 0.087 Uiso 1 1 calc R U . . .
C104 C 0.1966(7) 0.9990(5) 0.6701(4) 0.075(2) Uani 1 1 d . . . . .
H10A H 0.198653 0.966604 0.717272 0.090 Uiso 1 1 calc R U . . .
H10B H 0.105934 1.018733 0.668369 0.090 Uiso 1 1 calc R U . . .
C37 C 0.1690(6) 0.4600(6) 0.9303(3) 0.089(3) Uani 1 1 d . . . . .
H37A H 0.207309 0.463853 0.967675 0.133 Uiso 1 1 calc R U . . .
H37B H 0.109316 0.410797 0.945823 0.133 Uiso 1 1 calc R U . . .
H37C H 0.122749 0.521760 0.916208 0.133 Uiso 1 1 calc R U . . .
C101 C 0.2666(7) 1.0828(5) 0.6520(4) 0.086(2) Uani 1 1 d . . . . .
H10C H 0.335866 1.074489 0.676550 0.103 Uiso 1 1 calc R U . . .
H10D H 0.209008 1.140906 0.661360 0.103 Uiso 1 1 calc R U . . .
C36 C 0.2122(7) 0.4319(6) 0.8120(4) 0.082(2) Uani 1 1 d . . . . .
H36A H 0.149072 0.487643 0.807171 0.123 Uiso 1 1 calc R U . . .
H36B H 0.169435 0.373530 0.822301 0.123 Uiso 1 1 calc R U . . .
H36C H 0.278152 0.433021 0.769308 0.123 Uiso 1 1 calc R U . . .
C49 C 0.9206(8) -0.1477(5) 0.7806(4) 0.099(3) Uani 1 1 d . . . . .
H49A H 0.985890 -0.106439 0.778604 0.149 Uiso 1 1 calc R U . . .
H49B H 0.875357 -0.120899 0.744317 0.149 Uiso 1 1 calc R U . . .
H49C H 0.961777 -0.211565 0.774455 0.149 Uiso 1 1 calc R U . . .
C102 C 0.3199(8) 1.0862(6) 0.5760(5) 0.103(3) Uani 1 1 d . . . . .
H10E H 0.259831 1.124074 0.549169 0.123 Uiso 1 1 calc R U . . .
H10F H 0.403800 1.112684 0.560053 0.123 Uiso 1 1 calc R U . . .
C45 C 0.8853(7) 0.1304(6) 0.9898(4) 0.082(2) Uani 1 1 d . . . . .
H45A H 0.798821 0.145487 1.016792 0.122 Uiso 1 1 calc R U . . .
H45B H 0.944778 0.168652 0.998331 0.122 Uiso 1 1 calc R U . . .
H45C H 0.912531 0.062441 1.002841 0.122 Uiso 1 1 calc R U . . .
C103 C 0.3324(10) 0.9880(8) 0.5720(4) 0.117(3) Uani 1 1 d . . . . .
H10G H 0.314431 0.981481 0.528629 0.141 Uiso 1 1 calc R U . . .
H10H H 0.421641 0.960507 0.572026 0.141 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 Cl3 2.4173(15) . ?
Re1 Cl1 2.3771(15) . ?
Re1 Cl2 2.3958(14) . ?
Re1 P1 2.4602(16) . ?
Re1 N10 1.711(4) . ?
Re1 C7 2.027(5) . ?
P1 C65 1.805(5) . ?
P1 C53 1.824(5) . ?
P1 C59 1.823(5) . ?
N10 C11 1.409(6) . ?
N2 C7 1.167(5) . ?
N2 C17 1.405(5) . ?
F1 C14 1.350(6) . ?
C65 C70 1.376(7) . ?
C65 C66 1.391(7) . ?
C11 C16 1.412(6) . ?
C11 C12 1.389(6) . ?
C53 C54 1.391(7) . ?
C53 C58 1.403(7) . ?
C59 C64 1.400(6) . ?
C59 C60 1.374(7) . ?
C64 H64 0.9500 . ?
C64 C63 1.379(7) . ?
C16 H16 0.9500 . ?
C16 C15 1.370(8) . ?
C18 C23 1.506(7) . ?
C18 C17 1.382(6) . ?
C18 C19 1.395(6) . ?
C23 C28 1.423(6) . ?
C23 C24 1.415(6) . ?
C38 C43 1.417(7) . ?
C38 C39 1.403(7) . ?
C38 C22 1.493(6) . ?
C17 C22 1.402(6) . ?
C43 C42 1.377(7) . ?
C43 C50 1.513(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.387(7) . ?
C28 C27 1.369(7) . ?
C28 C35 1.524(7) . ?
C39 C40 1.395(7) . ?
C39 C44 1.517(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.377(7) . ?
C50 H50 1.0000 . ?
C50 C51 1.522(7) . ?
C50 C52 1.524(7) . ?
C22 C21 1.400(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.362(7) . ?
C26 C27 1.399(7) . ?
C26 C32 1.511(7) . ?
C26 C25 1.388(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.519(7) . ?
C60 H60 0.9500 . ?
C60 C61 1.393(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.386(8) . ?
C24 C29 1.523(7) . ?
C24 C25 1.379(7) . ?
C58 H58 0.9500 . ?
C58 C57 1.390(7) . ?
C29 H29 1.0000 . ?
C29 C31 1.535(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.364(7) . ?
C41 C40 1.401(8) . ?
C41 C47 1.509(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.373(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.379(7) . ?
C27 H27 0.9500 . ?
C55 H55 0.9500 . ?
C55 C56 1.388(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C32 1.500(7) . ?
C15 H15 0.9500 . ?
C15 C14 1.382(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.392(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C44 1.538(7) . ?
C35 H35 1.0000 . ?
C35 C37 1.526(8) . ?
C35 C36 1.528(8) . ?
C40 H40 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.367(8) . ?
C32 H32 1.0000 . ?
C32 C34 1.535(7) . ?
C44 H44 1.0000 . ?
C44 C45 1.534(9) . ?
C57 H57 0.9500 . ?
C25 H25 0.9500 . ?
C20 H20 0.9500 . ?
C47 H47 1.0000 . ?
C47 C48 1.475(9) . ?
C47 C49 1.480(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
O100 C104 1.360(8) . ?
O100 C103 1.390(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.380(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C61 H61 0.9500 . ?
C69 H69 0.9500 . ?
C69 C68 1.372(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C68 H68 0.9500 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C104 C101 1.454(9) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C101 C102 1.519(10) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.420(11) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C103 H10G 0.9900 . ?
C103 H10H 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
Cl3 Re1 P1 170.35(5) . . ?
Cl1 Re1 Cl3 87.59(5) . . ?
Cl1 Re1 Cl2 91.14(6) . . ?
Cl1 Re1 P1 86.23(5) . . ?
Cl2 Re1 Cl3 86.56(5) . . ?
Cl2 Re1 P1 86.17(5) . . ?
N10 Re1 Cl3 98.71(14) . . ?
N10 Re1 Cl1 164.30(11) . . ?
N10 Re1 Cl2 103.53(12) . . ?
N10 Re1 P1 89.16(14) . . ?
N10 Re1 C7 88.37(18) . . ?
C7 Re1 Cl3 84.93(14) . . ?
C7 Re1 Cl1 77.82(14) . . ?
C7 Re1 Cl2 166.31(14) . . ?
C7 Re1 P1 100.96(14) . . ?
C65 P1 Re1 116.56(17) . . ?
C65 P1 C53 103.1(2) . . ?
C65 P1 C59 106.5(2) . . ?
C53 P1 Re1 114.69(16) . . ?
C59 P1 Re1 111.25(16) . . ?
C59 P1 C53 103.5(2) . . ?
C11 N10 Re1 168.7(3) . . ?
C7 N2 C17 164.9(5) . . ?
N2 C7 Re1 170.4(4) . . ?
C70 C65 P1 123.8(4) . . ?
C70 C65 C66 117.6(5) . . ?
C66 C65 P1 118.7(4) . . ?
N10 C11 C16 119.9(4) . . ?
C12 C11 N10 119.0(4) . . ?
C12 C11 C16 121.1(5) . . ?
C54 C53 P1 121.7(4) . . ?
C54 C53 C58 118.6(4) . . ?
C58 C53 P1 119.5(4) . . ?
C64 C59 P1 117.6(4) . . ?
C60 C59 P1 122.8(4) . . ?
C60 C59 C64 119.5(4) . . ?
C59 C64 H64 120.3 . . ?
C63 C64 C59 119.5(5) . . ?
C63 C64 H64 120.3 . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.1(5) . . ?
C15 C16 H16 120.5 . . ?
C17 C18 C23 126.1(4) . . ?
C17 C18 C19 117.6(4) . . ?
C19 C18 C23 116.3(4) . . ?
C28 C23 C18 118.4(4) . . ?
C24 C23 C18 121.4(4) . . ?
C24 C23 C28 119.5(5) . . ?
C43 C38 C22 118.5(4) . . ?
C39 C38 C43 121.1(5) . . ?
C39 C38 C22 120.2(5) . . ?
C18 C17 N2 119.3(4) . . ?
C18 C17 C22 123.2(4) . . ?
C22 C17 N2 117.6(4) . . ?
C38 C43 C50 121.7(5) . . ?
C42 C43 C38 117.5(5) . . ?
C42 C43 C50 120.8(5) . . ?
C43 C42 H42 117.8 . . ?
C43 C42 C41 124.3(5) . . ?
C41 C42 H42 117.8 . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 121.0(5) . . ?
C55 C54 H54 119.5 . . ?
C23 C28 C35 121.8(5) . . ?
C27 C28 C23 119.3(4) . . ?
C27 C28 C35 118.9(5) . . ?
C38 C39 C44 121.2(5) . . ?
C40 C39 C38 117.3(5) . . ?
C40 C39 C44 121.5(5) . . ?
C64 C63 H63 119.6 . . ?
C62 C63 C64 120.7(5) . . ?
C62 C63 H63 119.6 . . ?
C43 C50 H50 107.2 . . ?
C43 C50 C51 111.7(4) . . ?
C43 C50 C52 114.4(5) . . ?
C51 C50 H50 107.2 . . ?
C51 C50 C52 108.8(4) . . ?
C52 C50 H50 107.2 . . ?
C17 C22 C38 124.4(4) . . ?
C21 C22 C38 119.3(5) . . ?
C21 C22 C17 116.3(4) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(5) . . ?
C13 C12 H12 120.6 . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.1(5) . . ?
C20 C19 H19 119.4 . . ?
C27 C26 C32 119.2(5) . . ?
C25 C26 C27 117.1(5) . . ?
C25 C26 C32 123.7(5) . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
C59 C60 H60 119.4 . . ?
C59 C60 C61 121.2(5) . . ?
C61 C60 H60 119.4 . . ?
C65 C70 H70 119.2 . . ?
C65 C70 C69 121.6(6) . . ?
C69 C70 H70 119.2 . . ?
C23 C24 C29 120.4(4) . . ?
C25 C24 C23 118.0(5) . . ?
C25 C24 C29 121.5(4) . . ?
C53 C58 H58 119.9 . . ?
C57 C58 C53 120.3(5) . . ?
C57 C58 H58 119.9 . . ?
C30 C29 C24 113.0(4) . . ?
C30 C29 H29 107.2 . . ?
C30 C29 C31 108.5(4) . . ?
C24 C29 H29 107.2 . . ?
C24 C29 C31 113.3(5) . . ?
C31 C29 H29 107.2 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.5(5) . . ?
C14 C13 H13 120.3 . . ?
C42 C41 C40 116.1(5) . . ?
C42 C41 C47 122.6(6) . . ?
C40 C41 C47 121.2(5) . . ?
C65 C66 H66 119.4 . . ?
C67 C66 C65 121.2(5) . . ?
C67 C66 H66 119.4 . . ?
C22 C21 H21 119.3 . . ?
C20 C21 C22 121.4(5) . . ?
C20 C21 H21 119.3 . . ?
C28 C27 C26 122.3(5) . . ?
C28 C27 H27 118.9 . . ?
C26 C27 H27 118.9 . . ?
C54 C55 H55 120.4 . . ?
C54 C55 C56 119.1(5) . . ?
C56 C55 H55 120.4 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C14 118.4(5) . . ?
C14 C15 H15 120.8 . . ?
C63 C62 H62 119.8 . . ?
C63 C62 C61 120.3(5) . . ?
C61 C62 H62 119.8 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
C28 C35 H35 108.7 . . ?
C28 C35 C37 111.3(5) . . ?
C28 C35 C36 111.1(5) . . ?
C37 C35 H35 108.7 . . ?
C37 C35 C36 108.2(5) . . ?
C36 C35 H35 108.7 . . ?
C39 C40 C41 123.5(5) . . ?
C39 C40 H40 118.2 . . ?
C41 C40 H40 118.2 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.1(5) . . ?
C57 C56 H56 119.5 . . ?
C26 C32 H32 107.6 . . ?
C26 C32 C34 109.1(4) . . ?
C33 C32 C26 114.8(5) . . ?
C33 C32 H32 107.6 . . ?
C33 C32 C34 109.9(5) . . ?
C34 C32 H32 107.6 . . ?
C39 C44 C46 113.2(5) . . ?
C39 C44 H44 107.4 . . ?
C39 C44 C45 111.9(5) . . ?
C46 C44 H44 107.4 . . ?
C45 C44 C46 109.3(5) . . ?
C45 C44 H44 107.4 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 119.9(6) . . ?
C56 C57 H57 120.0 . . ?
C26 C25 H25 118.2 . . ?
C24 C25 C26 123.6(5) . . ?
C24 C25 H25 118.2 . . ?
C19 C20 C21 120.4(5) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C41 C47 H47 104.8 . . ?
C48 C47 C41 113.6(5) . . ?
C48 C47 H47 104.8 . . ?
C48 C47 C49 115.5(6) . . ?
C49 C47 C41 112.2(6) . . ?
C49 C47 H47 104.8 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
F1 C14 C13 118.8(5) . . ?
F1 C14 C15 118.1(5) . . ?
C13 C14 C15 123.1(5) . . ?
C104 O100 C103 105.9(6) . . ?
C66 C67 H67 119.8 . . ?
C66 C67 C68 120.3(6) . . ?
C68 C67 H67 119.8 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C60 C61 H61 120.7 . . ?
C62 C61 C60 118.7(6) . . ?
C62 C61 H61 120.7 . . ?
C70 C69 H69 120.1 . . ?
C68 C69 C70 119.8(6) . . ?
C68 C69 H69 120.1 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.5(6) . . ?
C69 C68 H68 120.3 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O100 C104 H10A 109.5 . . ?
O100 C104 H10B 109.5 . . ?
O100 C104 C101 110.6(6) . . ?
H10A C104 H10B 108.1 . . ?
C101 C104 H10A 109.5 . . ?
C101 C104 H10B 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C104 C101 H10C 111.6 . . ?
C104 C101 H10D 111.6 . . ?
C104 C101 C102 101.0(6) . . ?
H10C C101 H10D 109.4 . . ?
C102 C101 H10C 111.6 . . ?
C102 C101 H10D 111.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C101 C102 H10E 111.5 . . ?
C101 C102 H10F 111.5 . . ?
H10E C102 H10F 109.3 . . ?
C103 C102 C101 101.3(6) . . ?
C103 C102 H10E 111.5 . . ?
C103 C102 H10F 111.5 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O100 C103 C102 111.6(7) . . ?
O100 C103 H10G 109.3 . . ?
O100 C103 H10H 109.3 . . ?
C102 C103 H10G 109.3 . . ?
C102 C103 H10H 109.3 . . ?
H10G C103 H10H 108.0 . . ?

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 P1 C65 C70 124.5(4) . . . . ?
Re1 P1 C65 C66 -55.5(4) . . . . ?
Re1 P1 C53 C54 -30.7(4) . . . . ?
Re1 P1 C53 C58 154.1(3) . . . . ?
Re1 P1 C59 C64 -59.7(4) . . . . ?
Re1 P1 C59 C60 115.8(4) . . . . ?
Re1 N10 C11 C16 -7(2) . . . . ?
Re1 N10 C11 C12 172.3(16) . . . . ?
Cl3 Re1 N10 C11 -111.3(18) . . . . ?
Cl1 Re1 N10 C11 1(2) . . . . ?
Cl2 Re1 N10 C11 160.1(18) . . . . ?
P1 Re1 N10 C11 74.3(18) . . . . ?
P1 C65 C70 C69 179.9(5) . . . . ?
P1 C65 C66 C67 -179.6(4) . . . . ?
P1 C53 C54 C55 -174.8(4) . . . . ?
P1 C53 C58 C57 175.0(4) . . . . ?
P1 C59 C64 C63 177.9(4) . . . . ?
P1 C59 C60 C61 -176.8(4) . . . . ?
N10 C11 C16 C15 -178.6(5) . . . . ?
N10 C11 C12 C13 179.6(5) . . . . ?
N2 C17 C22 C38 -4.6(7) . . . . ?
N2 C17 C22 C21 175.9(4) . . . . ?
C7 Re1 N10 C11 -26.7(18) . . . . ?
C7 N2 C17 C18 108.1(18) . . . . ?
C7 N2 C17 C22 -71.7(19) . . . . ?
C65 P1 C53 C54 -158.5(4) . . . . ?
C65 P1 C53 C58 26.3(4) . . . . ?
C65 P1 C59 C64 68.3(4) . . . . ?
C65 P1 C59 C60 -116.2(5) . . . . ?
C65 C70 C69 C68 -0.6(10) . . . . ?
C65 C66 C67 C68 0.0(9) . . . . ?
C11 C16 C15 C14 -1.9(8) . . . . ?
C11 C12 C13 C14 -0.1(8) . . . . ?
C53 P1 C65 C70 -108.9(5) . . . . ?
C53 P1 C65 C66 71.0(4) . . . . ?
C53 P1 C59 C64 176.6(4) . . . . ?
C53 P1 C59 C60 -7.9(5) . . . . ?
C53 C54 C55 C56 -0.9(7) . . . . ?
C53 C58 C57 C56 0.8(8) . . . . ?
C59 P1 C65 C70 -0.3(5) . . . . ?
C59 P1 C65 C66 179.7(4) . . . . ?
C59 P1 C53 C54 90.7(4) . . . . ?
C59 P1 C53 C58 -84.5(4) . . . . ?
C59 C64 C63 C62 -1.6(8) . . . . ?
C59 C60 C61 C62 -0.1(8) . . . . ?
C64 C59 C60 C61 -1.4(8) . . . . ?
C64 C63 C62 C61 0.0(8) . . . . ?
C16 C11 C12 C13 -1.0(7) . . . . ?
C16 C15 C14 F1 -179.6(5) . . . . ?
C16 C15 C14 C13 0.9(9) . . . . ?
C18 C23 C28 C27 167.4(4) . . . . ?
C18 C23 C28 C35 -13.7(7) . . . . ?
C18 C23 C24 C29 12.5(6) . . . . ?
C18 C23 C24 C25 -166.0(4) . . . . ?
C18 C17 C22 C38 175.6(4) . . . . ?
C18 C17 C22 C21 -3.9(7) . . . . ?
C18 C19 C20 C21 -0.2(8) . . . . ?
C23 C18 C17 N2 5.4(7) . . . . ?
C23 C18 C17 C22 -174.9(4) . . . . ?
C23 C18 C19 C20 177.1(5) . . . . ?
C23 C28 C27 C26 -1.6(8) . . . . ?
C23 C28 C35 C37 114.1(6) . . . . ?
C23 C28 C35 C36 -125.2(6) . . . . ?
C23 C24 C29 C30 -81.4(6) . . . . ?
C23 C24 C29 C31 154.7(4) . . . . ?
C23 C24 C25 C26 -0.7(7) . . . . ?
C38 C43 C42 C41 0.6(8) . . . . ?
C38 C43 C50 C51 -83.5(6) . . . . ?
C38 C43 C50 C52 152.3(5) . . . . ?
C38 C39 C40 C41 0.2(8) . . . . ?
C38 C39 C44 C46 -141.4(5) . . . . ?
C38 C39 C44 C45 94.5(6) . . . . ?
C38 C22 C21 C20 -178.2(5) . . . . ?
C17 C18 C23 C28 106.0(5) . . . . ?
C17 C18 C23 C24 -83.6(6) . . . . ?
C17 C18 C19 C20 -2.1(7) . . . . ?
C17 C22 C21 C20 1.4(7) . . . . ?
C43 C38 C39 C40 -2.3(7) . . . . ?
C43 C38 C39 C44 177.0(5) . . . . ?
C43 C38 C22 C17 -84.4(6) . . . . ?
C43 C38 C22 C21 95.2(6) . . . . ?
C43 C42 C41 C40 -2.6(8) . . . . ?
C43 C42 C41 C47 179.9(5) . . . . ?
C42 C43 C50 C51 95.6(6) . . . . ?
C42 C43 C50 C52 -28.6(7) . . . . ?
C42 C41 C40 C39 2.1(8) . . . . ?
C42 C41 C47 C48 -121.5(7) . . . . ?
C42 C41 C47 C49 105.2(7) . . . . ?
C54 C53 C58 C57 -0.3(7) . . . . ?
C54 C55 C56 C57 1.4(8) . . . . ?
C28 C23 C24 C29 -177.3(4) . . . . ?
C28 C23 C24 C25 4.3(7) . . . . ?
C39 C38 C43 C42 1.9(7) . . . . ?
C39 C38 C43 C50 -179.0(4) . . . . ?
C39 C38 C22 C17 100.3(6) . . . . ?
C39 C38 C22 C21 -80.2(6) . . . . ?
C63 C62 C61 C60 0.8(8) . . . . ?
C50 C43 C42 C41 -178.4(5) . . . . ?
C22 C38 C43 C42 -173.4(4) . . . . ?
C22 C38 C43 C50 5.7(7) . . . . ?
C22 C38 C39 C40 172.9(4) . . . . ?
C22 C38 C39 C44 -7.8(7) . . . . ?
C22 C21 C20 C19 0.6(8) . . . . ?
C12 C11 C16 C15 2.0(8) . . . . ?
C12 C13 C14 F1 -179.3(5) . . . . ?
C12 C13 C14 C15 0.1(9) . . . . ?
C19 C18 C23 C28 -73.1(6) . . . . ?
C19 C18 C23 C24 97.2(5) . . . . ?
C19 C18 C17 N2 -175.5(4) . . . . ?
C19 C18 C17 C22 4.3(7) . . . . ?
C60 C59 C64 C63 2.3(8) . . . . ?
C70 C65 C66 C67 0.3(8) . . . . ?
C70 C69 C68 C67 0.9(10) . . . . ?
C24 C23 C28 C27 -3.2(7) . . . . ?
C24 C23 C28 C35 175.7(4) . . . . ?
C58 C53 C54 C55 0.4(7) . . . . ?
C29 C24 C25 C26 -179.1(4) . . . . ?
C66 C65 C70 C69 0.0(8) . . . . ?
C66 C67 C68 C69 -0.6(10) . . . . ?
C27 C28 C35 C37 -66.9(7) . . . . ?
C27 C28 C35 C36 53.7(7) . . . . ?
C27 C26 C32 C33 -165.8(5) . . . . ?
C27 C26 C32 C34 70.4(7) . . . . ?
C27 C26 C25 C24 -3.9(8) . . . . ?
C55 C56 C57 C58 -1.3(8) . . . . ?
C35 C28 C27 C26 179.4(5) . . . . ?
C40 C39 C44 C46 37.8(7) . . . . ?
C40 C39 C44 C45 -86.2(7) . . . . ?
C40 C41 C47 C48 61.1(8) . . . . ?
C40 C41 C47 C49 -72.1(8) . . . . ?
C32 C26 C27 C28 -174.0(5) . . . . ?
C32 C26 C25 C24 175.1(5) . . . . ?
C44 C39 C40 C41 -179.1(5) . . . . ?
C25 C26 C27 C28 5.1(8) . . . . ?
C25 C26 C32 C33 15.1(8) . . . . ?
C25 C26 C32 C34 -108.7(6) . . . . ?
C25 C24 C29 C30 97.0(6) . . . . ?
C25 C24 C29 C31 -26.9(7) . . . . ?
C47 C41 C40 C39 179.7(5) . . . . ?
O100 C104 C101 C102 27.1(8) . . . . ?
C104 O100 C103 C102 -8.4(11) . . . . ?
C104 C101 C102 C103 -29.5(9) . . . . ?
C101 C102 C103 O100 24.5(11) . . . . ?
C103 O100 C104 C101 -12.9(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_renphf_tripp1       
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: The dataset was measured with the automated 
data collection routine of the IPDS T2
;
####################################################################### 
# 
# 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_renphf_dipp2
_database_code_depnum_ccdc_archive 'CCDC 2236808'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT601_renphf_dipp2        
;
PROBLEM:  Unit Cell Contains Solvent Accessible VOIDS. 
RESPONSE: The packing of the huge molecules produces these large voids,
which are partially filled with solvents (2.5 toluene and 1 dichloromethane
could be refined). Only some low electron density (max. 1.7 e-/A3) remains.
;
#_vrf_PLAT220_renphf_dipp2
#;
#PROBLEM:  NonSolvent Resd 2 C Ueq(max)/Ueq(min) Range 6.5 
#RESPONSE: This problem mainly concerns two chlorido ligands, which show
#relatively large thermal ellipsoids along the only available direction. This
#is mainly due to the steric restrictions caused by the bulky ligands.
#;
# end Validation Reply Form

_audit_creation_date             2021-12-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C68 H78 Cl3 F N3 Re), 2.5(C7 H8), C H2 Cl2'
_chemical_formula_sum            'C154.50 H178 Cl8 F2 N6 Re2'
_chemical_formula_weight         2813.02
_chemical_absolute_configuration ?
_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'
F F 0.0171 0.0103 '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'
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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   14.706(3)
_cell_length_b                   16.346(3)
_cell_length_c                   17.419(5)
_cell_angle_alpha                84.392(8)
_cell_angle_beta                 82.455(9)
_cell_angle_gamma                63.855(5)
_cell_volume                     3722.5(16)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.735
_shelx_estimated_absorpt_T_min   0.669
_exptl_absorpt_coefficient_mu    1.820
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5344
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1041 before and 0.0801 after correction.
The Ratio of minimum to maximum transmission is 0.7167.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1451
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_unetI/netI     0.0472
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            167349
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.989
_diffrn_reflns_theta_min         2.361
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS area detector'
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'D8 Venture'
_diffrn_measurement_method       "φ and ω scans'"
_diffrn_radiation_monochromator  'W/C multilayer mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS 1.0'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.980
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                32118
_reflns_number_total             35322
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.744
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 14560 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1479
_refine_ls_number_reflns         35322
_refine_ls_number_restraints     1904
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.039
_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)+(0.0519P)²+4.1256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1039
_refine_special_details          ?
_olex2_refinement_description    
;
1. 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
2. Restrained distances
 C52-C51 \\sim C52A-C51
 with sigma of 0.02
 C23-C24 \\sim C23-C25
 with sigma of 0.02
 C51-C53 \\sim C51-C53A
 with sigma of 0.02
 C54-C56 \\sim C54-C56A
 with sigma of 0.02
 C54-C55 \\sim C54-C55A
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C25) = Uanis(C23) = Uanis(C24)
Uanis(C47) = Uanis(C48) = Uanis(C49) = Uanis(C50) = Uanis(C45) = Uanis(C46)
Uanis(C146) = Uanis(C141) = Uanis(C148) = Uanis(C140) = Uanis(C147) =
Uanis(C157) = Uanis(C142)
Uanis(C53A) = Uanis(C53) = Uanis(C52) = Uanis(C52A)
Uanis(C56) = Uanis(C56A) = Uanis(C55A) = Uanis(C55)
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(H51A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C53A)=Sof(H53D)=
 Sof(H53E)=Sof(H53F)=1-FVAR(1)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(H51)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(H53C)=FVAR(1)
 Sof(H54A)=Sof(C56A)=Sof(H56D)=Sof(H56E)=Sof(H56F)=Sof(C55A)=Sof(H55D)=
 Sof(H55E)=Sof(H55F)=1-FVAR(2)
 Sof(H54)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C55)=Sof(H55A)=Sof(H55B)=
 Sof(H55C)=FVAR(2)
 Fixed Sof: C136(0.5) C154(0.5) H154(0.5) C137(0.5) H137(0.5) C139(0.5)
 H139(0.5) C155(0.5) H155(0.5) C135(0.5) H135(0.5) C138(0.5) H13J(0.5)
 H13K(0.5) H13L(0.5)
7.a Ternary CH refined with riding coordinates:
 C35(H35), C150(H150), C20(H20), C88(H88), C128(H128), C32(H32), C131(H131),
 C23(H23), C63(H63), C51(H51), C51(H51A), C103(H103), C91(H91), C100(H100),
 C54(H54), C54(H54A), C66(H66), C119(H119)
7.b Secondary CH2 refined with riding coordinates:
 C145(H14J,H14K)
7.c Me refined with riding coordinates:
 C149(H14A,H14B,H14C), C36(H36A,H36B,H36C), C133(H13A,H13B,H13C), C22(H22A,
 H22B,H22C), C90(H90A,H90B,H90C), C65(H65A,H65B,H65C), C130(H13D,H13E,H13F),
 C37(H37A,H37B,H37C), C132(H13G,H13H,H13I), C129(H12A,H12B,H12C), C64(H64A,H64B,
 H64C), C152(H15A,H15B,H15C), C120(H12D,H12E,H12F), C101(H10A,H10B,H10C),
 C93(H93A,H93B,H93C), C121(H12G,H12H,H12I), C34(H34A,H34B,H34C), C89(H89A,H89B,
 H89C), C67(H67A,H67B,H67C), C92(H92A,H92B,H92C), C68(H68A,H68B,H68C),
 C102(H10D,H10E,H10F), C56(H56A,H56B,H56C), C21(H21A,H21B,H21C), C104(H10G,H10H,
 H10I), C105(H10J,H10K,H10L), C55(H55A,H55B,H55C), C142(H14G,H14H,H14I),
 C144(H14D,H14E,H14F), C33(H33A,H33B,H33C), C138(H13J,H13K,H13L), C56A(H56D,
 H56E,H56F), C55A(H55D,H55E,H55F)
7.d Aromatic/amide H refined with riding coordinates:
 C29(H29), C12(H12), C11(H11), C41(H41), C85(H85), C2(H2), C86(H86), C16(H16),
 C84(H84), C71(H71), C30(H30), C5(H5), C6(H6), C70(H70), C115(H115), C3(H3),
 C79(H79), C126(H126), C42(H42), C116(H116), C80(H80), C111(H111), C47(H47),
 C59(H59), C48(H48), C110(H110), C28(H28), C78(H78), C117(H117), C17(H17),
 C109(H109), C18(H18), C49(H49), C74(H74), C61(H61), C73(H73), C60(H60),
 C43(H43), C96(H96), C10(H10), C125(H125), C151(H151), C143(H143), C158(H158),
 C156(H156), C153(H153), C98(H98), C97(H97), C124(H124), C146(H146), C141(H141),
  C148(H148), C140(H140), C147(H147), C154(H154), C137(H137), C139(H139),
 C155(H155), C135(H135)
7.e Fitted hexagon refined as free rotating group:
 C151(C143,C158,C156,C153,C134), C146(C141,C148,C140,C147,C157), C136(C154,
 C137,C139,C155,C135)
7.f Idealised Me refined as rotating group:
 C52(H52A,H52B,H52C), C24(H24A,H24B,H24C), C53(H53A,H53B,H53C), C25(H25A,H25B,
 H25C), C52A(H52D,H52E,H52F), C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.55905(2) 1.58336(2) 0.83433(2) 0.03432(8) Uani 1 1 d . U . . .
Re2 Re 0.91863(2) 0.99706(2) 0.35246(2) 0.02660(7) Uani 1 1 d . U . . .
Cl4 Cl 0.76560(13) 1.03737(13) 0.44169(9) 0.0374(4) Uani 1 1 d . U . . .
Cl5 Cl 0.91938(16) 1.13254(12) 0.39085(11) 0.0430(4) Uani 1 1 d . U . . .
Cl3 Cl 0.6113(4) 1.46497(16) 0.93305(13) 0.1142(16) Uani 1 1 d . U . . .
Cl2 Cl 0.3998(3) 1.5772(3) 0.84905(19) 0.0963(12) Uani 1 1 d . U . . .
Cl1 Cl 0.48957(16) 1.70013(14) 0.73600(11) 0.0489(5) Uani 1 1 d . U . . .
Cl6 Cl 1.06885(14) 0.97518(15) 0.26747(10) 0.0440(4) Uani 1 1 d . U . . .
C31 C 0.6574(7) 1.6991(6) 1.0747(6) 0.0483(19) Uani 1 1 d . U . . .
N5 N 1.0604(4) 0.8962(4) 0.4904(3) 0.0287(10) Uani 1 1 d . U . . .
C118 C 0.8432(9) 1.3154(7) 0.1581(6) 0.054(2) Uani 1 1 d . U . . .
C76 C 1.1209(5) 0.8517(5) 0.5521(4) 0.0319(13) Uani 1 1 d . U . . .
C50 C 0.4158(13) 1.4491(12) 0.6330(8) 0.0853(14) Uani 1 1 d . U . . .
C29 C 0.7972(8) 1.7131(9) 0.9947(7) 0.069(3) Uani 1 1 d . U . . .
H29 H 0.8684 1.6897 0.9799 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4177(5) 1.7934(4) 1.0248(3) 0.0254(11) Uani 1 1 d . U . . .
C12 C 0.2674(5) 1.8870(5) 1.1027(4) 0.0342(13) Uani 1 1 d . U . . .
H12 H 0.1962 1.9103 1.1170 0.041 Uiso 1 1 calc R U . . .
C11 C 0.3263(6) 1.9144(5) 1.1409(4) 0.0367(14) Uani 1 1 d . U . . .
H11 H 0.2951 1.9559 1.1814 0.044 Uiso 1 1 calc R U . . .
C82 C 0.9858(5) 0.8018(5) 0.6048(4) 0.0344(13) Uani 1 1 d . U . . .
F1 F 1.0377(4) 1.6054(6) 0.8109(4) 0.095(2) Uani 1 1 d . U . . .
C99 C 1.2262(6) 0.9989(6) 0.4933(5) 0.0445(16) Uani 1 1 d . U . . .
C41 C 0.7970(8) 1.2588(6) 0.5719(5) 0.059(2) Uani 1 1 d . U . . .
H41 H 0.8656 1.2339 0.5494 0.070 Uiso 1 1 calc R U . . .
C13 C 0.3122(5) 1.8258(4) 1.0439(4) 0.0294(12) Uani 1 1 d . U . . .
C107 C 0.7229(6) 1.1788(5) 0.1602(4) 0.0372(14) Uani 1 1 d . U . . .
C85 C 0.8026(6) 0.7980(7) 0.5873(5) 0.0525(19) Uani 1 1 d . U . . .
H85 H 0.7398 0.7977 0.5804 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2098(6) 1.8410(6) 0.9345(4) 0.0434(15) Uani 1 1 d . U . . .
C87 C 0.8946(5) 0.8678(5) 0.6390(4) 0.0377(14) Uani 1 1 d . U . . .
C114 C 0.7099(7) 1.3459(6) 0.2628(5) 0.0484(17) Uani 1 1 d . U . . .
C2 C 0.8398(7) 1.5318(6) 0.8674(5) 0.0533(19) Uani 1 1 d . U . . .
H2 H 0.8266 1.4882 0.9012 0.064 Uiso 1 1 calc R U . . .
C75 C 1.0083(5) 0.9321(4) 0.4418(3) 0.0263(11) Uani 1 1 d . U . . .
C14 C 0.2512(5) 1.7942(5) 1.0031(4) 0.0377(14) Uani 1 1 d . U . . .
C45 C 0.4890(11) 1.3684(10) 0.6722(7) 0.0853(14) Uani 1 1 d . U . . .
F2 F 0.8632(8) 0.5928(5) 0.3010(6) 0.112(3) Uani 1 1 d . U . . .
C81 C 1.0847(5) 0.8057(5) 0.6098(4) 0.0354(14) Uani 1 1 d . U . . .
C86 C 0.8037(5) 0.8647(6) 0.6298(5) 0.0461(17) Uani 1 1 d . U . . .
H86 H 0.7414 0.9091 0.6530 0.055 Uiso 1 1 calc R U . . .
N6 N 0.7830(5) 1.1261(4) 0.2195(3) 0.0322(11) Uani 1 1 d . U . . .
C16 C 0.1801(9) 1.6880(9) 0.9955(7) 0.076(3) Uani 1 1 d . U . . .
H16 H 0.1714 1.6353 1.0149 0.092 Uiso 1 1 calc R U . . .
C26 C 0.5912(5) 1.7811(4) 1.0380(4) 0.0334(12) Uani 1 1 d . U . . .
N3 N 0.6306(5) 1.4246(4) 0.7142(3) 0.0413(14) Uani 1 1 d . U . . .
C84 C 0.8915(7) 0.7329(7) 0.5555(5) 0.0500(18) Uani 1 1 d . U . . .
H84 H 0.8895 0.6868 0.5274 0.060 Uiso 1 1 calc R U . . .
C7 C 0.4960(5) 1.6798(4) 0.9186(4) 0.0324(13) Uani 1 1 d . U . . .
C35 C 0.5596(8) 1.9147(7) 0.9404(5) 0.053(2) Uani 1 1 d . U . . .
H35 H 0.4879 1.9274 0.9600 0.064 Uiso 1 1 calc R U . . .
C112 C 0.7086(7) 1.2688(6) 0.1462(5) 0.0486(18) Uani 1 1 d . U . . .
C58 C 0.8925(8) 1.3061(8) 0.7196(6) 0.070(2) Uani 1 1 d . U . . .
C71 C 0.8067(10) 0.7319(8) 0.3586(7) 0.071(2) Uani 1 1 d . U . . .
H71 H 0.7548 0.7198 0.3887 0.085 Uiso 1 1 calc R U . . .
C30 C 0.7614(8) 1.6663(8) 1.0511(7) 0.065(2) Uani 1 1 d . U . . .
H30 H 0.8080 1.6111 1.0742 0.077 Uiso 1 1 calc R U . . .
C40 C 0.7651(8) 1.3223(7) 0.6293(5) 0.053(2) Uani 1 1 d . U . . .
C150 C 0.6097(8) 1.3452(9) 0.2965(6) 0.071(3) Uani 1 1 d . U . . .
H150 H 0.5947 1.3072 0.2630 0.085 Uiso 1 1 calc R U . . .
C113 C 0.7572(7) 1.3098(5) 0.1906(4) 0.0438(16) Uani 1 1 d . U . . .
C5 C 0.8775(7) 1.6598(8) 0.7666(5) 0.060(2) Uani 1 1 d . U . . .
H5 H 0.8922 1.7025 0.7326 0.072 Uiso 1 1 calc R U . . .
C6 C 0.7843(6) 1.6573(6) 0.7691(4) 0.0474(17) Uani 1 1 d . U . . .
H6 H 0.7340 1.6982 0.7371 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6648(7) 1.3563(4) 0.6593(4) 0.0409(15) Uani 1 1 d . U . . .
C108 C 0.6825(7) 1.1364(6) 0.1185(4) 0.0469(17) Uani 1 1 d . U . . .
C9 C 0.4791(5) 1.8189(4) 1.0610(3) 0.0279(11) Uani 1 1 d . U . . .
N2 N 0.4623(4) 1.7321(3) 0.9656(3) 0.0270(10) Uani 1 1 d . U . . .
C70 C 0.8151(8) 0.8125(7) 0.3670(5) 0.058(2) Uani 1 1 d . U . . .
H70 H 0.7692 0.8563 0.4025 0.070 Uiso 1 1 calc R U . . .
N4 N 0.9092(4) 0.9010(4) 0.3300(3) 0.0343(11) Uani 1 1 d . U . . .
C115 C 0.7569(7) 1.3830(6) 0.3025(5) 0.0526(18) Uani 1 1 d . U . . .
H115 H 0.7264 1.4067 0.3519 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9475(7) 1.6010(9) 0.8131(6) 0.066(2) Uani 1 1 d . U . . .
C3 C 0.9307(7) 1.5372(8) 0.8636(6) 0.064(2) Uani 1 1 d . U . . .
H3 H 0.9819 1.4973 0.8953 0.077 Uiso 1 1 calc R U . . .
C20 C 0.2265(7) 1.9222(6) 0.9012(4) 0.0489(17) Uani 1 1 d . U . . .
H20 H 0.2868 1.9202 0.9235 0.059 Uiso 1 1 calc R U . . .
C62 C 0.8478(9) 1.4288(9) 0.6184(6) 0.072(2) Uani 1 1 d . U . . .
C79 C 1.2361(6) 0.7671(8) 0.6719(5) 0.054(2) Uani 1 1 d . U . . .
H79 H 1.2765 0.7373 0.7134 0.065 Uiso 1 1 calc R U . . .
C126 C 0.6328(8) 0.9377(7) 0.2038(5) 0.0502(18) Uani 1 1 d . U . . .
H126 H 0.5834 0.9262 0.2381 0.060 Uiso 1 1 calc R U . . .
C88 C 0.8929(7) 0.9414(6) 0.6854(4) 0.0476(17) Uani 1 1 d . U . . .
H88 H 0.9626 0.9390 0.6766 0.057 Uiso 1 1 calc R U . . .
C128 C 0.5290(7) 1.1056(7) 0.2251(5) 0.056(2) Uani 1 1 d . U . . .
H128 H 0.5390 1.1622 0.2120 0.067 Uiso 1 1 calc R U . . .
C69 C 0.8924(6) 0.8264(6) 0.3220(4) 0.0434(16) Uani 1 1 d . U . . .
C1 C 0.7660(5) 1.5941(5) 0.8191(4) 0.0397(14) Uani 1 1 d . U . . .
C149 C 0.6131(9) 1.3038(8) 0.3769(7) 0.081(4) Uani 1 1 d . U . . .
H14A H 0.6693 1.2424 0.3778 0.122 Uiso 1 1 calc R U . . .
H14B H 0.6234 1.3417 0.4119 0.122 Uiso 1 1 calc R U . . .
H14C H 0.5487 1.3000 0.3938 0.122 Uiso 1 1 calc R U . . .
C27 C 0.6287(6) 1.8270(6) 0.9803(4) 0.0436(15) Uani 1 1 d . U . . .
C32 C 0.6167(8) 1.6477(6) 1.1352(6) 0.059(2) Uani 1 1 d . U . . .
H32 H 0.5408 1.6780 1.1365 0.070 Uiso 1 1 calc R U . . .
C36 C 0.5719(12) 1.9029(11) 0.8517(6) 0.088(4) Uani 1 1 d . U . . .
H36A H 0.5269 1.9601 0.8262 0.133 Uiso 1 1 calc R U . . .
H36B H 0.6427 1.8870 0.8311 0.133 Uiso 1 1 calc R U . . .
H36C H 0.5539 1.8541 0.8417 0.133 Uiso 1 1 calc R U . . .
C42 C 0.7294(9) 1.2324(7) 0.5481(5) 0.059(2) Uani 1 1 d . U . . .
H42 H 0.7516 1.1902 0.5082 0.071 Uiso 1 1 calc R U . . .
C116 C 0.8450(8) 1.3866(6) 0.2733(5) 0.0551(19) Uani 1 1 d . U . . .
H116 H 0.8761 1.4116 0.3026 0.066 Uiso 1 1 calc R U . . .
C57 C 0.8372(7) 1.3537(8) 0.6557(5) 0.061(2) Uani 1 1 d . U . . .
C131 C 0.8664(7) 0.9848(10) 0.0563(5) 0.064(3) Uani 1 1 d . U . . .
H131 H 0.8537 1.0497 0.0599 0.077 Uiso 1 1 calc R U . . .
C133 C 0.8667(8) 0.9668(10) -0.0277(5) 0.074(3) Uani 1 1 d . U . . .
H13A H 0.9206 0.9778 -0.0596 0.111 Uiso 1 1 calc R U . . .
H13B H 0.8789 0.9033 -0.0316 0.111 Uiso 1 1 calc R U . . .
H13C H 0.8007 1.0076 -0.0462 0.111 Uiso 1 1 calc R U . . .
C123 C 0.7827(6) 0.9680(6) 0.1071(4) 0.0464(16) Uani 1 1 d . U . . .
C80 C 1.1452(6) 0.7627(6) 0.6703(4) 0.0459(19) Uani 1 1 d . U . . .
H80 H 1.1233 0.7300 0.7107 0.055 Uiso 1 1 calc R U . . .
C22 C 0.1344(9) 2.0099(8) 0.9258(7) 0.073(3) Uani 1 1 d . U . . .
H22A H 0.1456 2.0626 0.9040 0.109 Uiso 1 1 calc R U . . .
H22B H 0.0735 2.0120 0.9068 0.109 Uiso 1 1 calc R U . . .
H22C H 0.1249 2.0112 0.9825 0.109 Uiso 1 1 calc R U . . .
C15 C 0.2380(8) 1.7178(7) 1.0337(5) 0.060(2) Uani 1 1 d . U . . .
C95 C 1.3052(5) 0.8613(6) 0.4191(4) 0.0408(15) Uani 1 1 d . U . . .
C23 C 0.2940(10) 1.6589(9) 1.1049(7) 0.0833(19) Uani 1 1 d D U . . .
H23 H 0.3371 1.6868 1.1198 0.100 Uiso 1 1 calc R U . . .
C90 C 0.8193(13) 1.0365(8) 0.6595(8) 0.102(5) Uani 1 1 d . U . . .
H90A H 0.8215 1.0814 0.6917 0.153 Uiso 1 1 calc R U . . .
H90B H 0.8386 1.0488 0.6051 0.153 Uiso 1 1 calc R U . . .
H90C H 0.7501 1.0409 0.6649 0.153 Uiso 1 1 calc R U . . .
C111 C 0.6470(9) 1.3185(8) 0.0870(6) 0.068(3) Uani 1 1 d . U . . .
H111 H 0.6346 1.3804 0.0757 0.081 Uiso 1 1 calc R U . . .
C63 C 0.7849(11) 1.4822(9) 0.5524(6) 0.078(3) Uani 1 1 d . U . . .
H63 H 0.7360 1.4564 0.5466 0.094 Uiso 1 1 calc R U . . .
C65 C 0.7247(12) 1.5809(10) 0.5684(7) 0.091(4) Uani 1 1 d . U . . .
H65A H 0.6819 1.5870 0.6176 0.136 Uiso 1 1 calc R U . . .
H65B H 0.7711 1.6085 0.5717 0.136 Uiso 1 1 calc R U . . .
H65C H 0.6815 1.6119 0.5265 0.136 Uiso 1 1 calc R U . . .
C127 C 0.6213(6) 1.0271(6) 0.1884(4) 0.0406(15) Uani 1 1 d . U . . .
C130 C 0.5180(10) 1.0940(11) 0.3122(6) 0.079(4) Uani 1 1 d . U . . .
H13D H 0.4575 1.1460 0.3335 0.119 Uiso 1 1 calc R U . . .
H13E H 0.5107 1.0376 0.3271 0.119 Uiso 1 1 calc R U . . .
H13F H 0.5785 1.0907 0.3327 0.119 Uiso 1 1 calc R U . . .
C47 C 0.3568(11) 1.3798(10) 0.7719(7) 0.0853(14) Uani 1 1 d . U . . .
H47 H 0.3324 1.3589 0.8193 0.102 Uiso 1 1 calc R U . . .
C122 C 0.6966(6) 1.0411(6) 0.1386(4) 0.0379(14) Uani 1 1 d . U . . .
C59 C 0.9618(10) 1.3338(12) 0.7398(7) 0.091(3) Uani 1 1 d . U . . .
H59 H 1.0010 1.3025 0.7817 0.109 Uiso 1 1 calc R U . . .
C37 C 0.5774(10) 1.9945(8) 0.9595(6) 0.072(3) Uani 1 1 d . U . . .
H37A H 0.5314 2.0502 0.9327 0.108 Uiso 1 1 calc R U . . .
H37B H 0.5642 2.0022 1.0156 0.108 Uiso 1 1 calc R U . . .
H37C H 0.6481 1.9830 0.9427 0.108 Uiso 1 1 calc R U . . .
C48 C 0.2917(12) 1.4564(10) 0.7327(7) 0.0853(14) Uani 1 1 d . U . . .
H48 H 0.2234 1.4877 0.7547 0.102 Uiso 1 1 calc R U . . .
C46 C 0.4655(11) 1.3293(10) 0.7403(7) 0.0853(14) Uani 1 1 d . U . . .
C110 C 0.6049(12) 1.2800(10) 0.0453(7) 0.083(4) Uani 1 1 d . U . . .
H110 H 0.5629 1.3156 0.0061 0.100 Uiso 1 1 calc R U . . .
C28 C 0.7346(7) 1.7901(8) 0.9606(6) 0.062(2) Uani 1 1 d . U . . .
H28 H 0.7618 1.8209 0.9222 0.074 Uiso 1 1 calc R U . . .
C132 C 0.9723(7) 0.9207(11) 0.0852(6) 0.084(4) Uani 1 1 d . U . . .
H13G H 0.9722 0.9323 0.1394 0.127 Uiso 1 1 calc R U . . .
H13H H 0.9857 0.8570 0.0811 0.127 Uiso 1 1 calc R U . . .
H13I H 1.0255 0.9327 0.0532 0.127 Uiso 1 1 calc R U . . .
C129 C 0.4314(8) 1.1197(8) 0.1912(6) 0.067(3) Uani 1 1 d . U . . .
H12A H 0.4405 1.1271 0.1346 0.101 Uiso 1 1 calc R U . . .
H12B H 0.4174 1.0665 0.2053 0.101 Uiso 1 1 calc R U . . .
H12C H 0.3742 1.1745 0.2120 0.101 Uiso 1 1 calc R U . . .
C78 C 1.2697(6) 0.8150(7) 0.6132(4) 0.049(2) Uani 1 1 d . U . . .
H78 H 1.3319 0.8187 0.6159 0.059 Uiso 1 1 calc R U . . .
C38 C 0.6052(6) 1.4835(5) 0.7555(4) 0.0410(16) Uani 1 1 d . U . . .
C117 C 0.8899(8) 1.3540(6) 0.2010(6) 0.059(2) Uani 1 1 d . U . . .
H117 H 0.9512 1.3573 0.1801 0.071 Uiso 1 1 calc R U . . .
C94 C 1.2490(5) 0.9065(5) 0.4867(4) 0.0350(13) Uani 1 1 d . U . . .
C52 C 0.389(4) 1.479(3) 0.506(3) 0.074(3) Uani 0.279(18) 1 d D U P A 1
H52A H 0.4233 1.4177 0.4866 0.112 Uiso 0.279(18) 1 calc R U P A 1
H52B H 0.3824 1.5241 0.4630 0.112 Uiso 0.279(18) 1 calc R U P A 1
H52C H 0.3208 1.4899 0.5308 0.112 Uiso 0.279(18) 1 calc R U P A 1
C17 C 0.1360(9) 1.7352(9) 0.9300(7) 0.077(3) Uani 1 1 d . U . . .
H17 H 0.0949 1.7161 0.9056 0.092 Uiso 1 1 calc R U . . .
C109 C 0.6226(9) 1.1893(8) 0.0597(5) 0.067(3) Uani 1 1 d . U . . .
H109 H 0.5940 1.1630 0.0294 0.081 Uiso 1 1 calc R U . . .
C18 C 0.1509(7) 1.8099(8) 0.8995(6) 0.062(2) Uani 1 1 d . U . . .
H18 H 0.1208 1.8409 0.8538 0.075 Uiso 1 1 calc R U . . .
C51 C 0.4459(8) 1.4885(7) 0.5612(7) 0.070(2) Uani 1 1 d D U . . .
H51 H 0.5210 1.4622 0.5461 0.084 Uiso 0.279(18) 1 calc R U P A 1
H51A H 0.5084 1.4366 0.5388 0.084 Uiso 0.721(18) 1 calc R U P A 2
C49 C 0.3201(11) 1.4882(11) 0.6662(8) 0.0853(14) Uani 1 1 d . U . . .
H49 H 0.2713 1.5402 0.6411 0.102 Uiso 1 1 calc R U . . .
C64 C 0.8511(14) 1.4727(12) 0.4763(7) 0.105(5) Uani 1 1 d . U . . .
H64A H 0.8907 1.4080 0.4657 0.158 Uiso 1 1 calc R U . . .
H64B H 0.8079 1.5038 0.4343 0.158 Uiso 1 1 calc R U . . .
H64C H 0.8975 1.5004 0.4795 0.158 Uiso 1 1 calc R U . . .
C24 C 0.3634(11) 1.5619(9) 1.0872(7) 0.0833(19) Uani 1 1 d D U . . .
H24A H 0.3238 1.5324 1.0715 0.125 Uiso 1 1 calc R U . . .
H24B H 0.3966 1.5295 1.1334 0.125 Uiso 1 1 calc R U . . .
H24C H 0.4152 1.5602 1.0450 0.125 Uiso 1 1 calc R U . . .
C74 C 0.9594(9) 0.7608(6) 0.2694(6) 0.060(2) Uani 1 1 d . U . . .
H74 H 1.0122 0.7708 0.2387 0.072 Uiso 1 1 calc R U . . .
C152 C 0.5232(10) 1.4397(11) 0.2947(9) 0.124(7) Uani 1 1 d . U . . .
H15A H 0.5213 1.4666 0.2418 0.187 Uiso 1 1 calc R U . . .
H15B H 0.4587 1.4362 0.3115 0.187 Uiso 1 1 calc R U . . .
H15C H 0.5334 1.4778 0.3296 0.187 Uiso 1 1 calc R U . . .
C61 C 0.9161(11) 1.4526(12) 0.6414(7) 0.093(3) Uani 1 1 d . U . . .
H61 H 0.9246 1.5033 0.6162 0.111 Uiso 1 1 calc R U . . .
C120 C 0.9651(16) 1.1879(11) 0.0802(10) 0.142(8) Uani 1 1 d . U . . .
H12D H 0.9351 1.1518 0.1125 0.213 Uiso 1 1 calc R U . . .
H12E H 0.9860 1.1644 0.0279 0.213 Uiso 1 1 calc R U . . .
H12F H 1.0246 1.1836 0.1030 0.213 Uiso 1 1 calc R U . . .
C103 C 1.3347(7) 0.7611(6) 0.4088(5) 0.0526(19) Uani 1 1 d . U . . .
H103 H 1.3100 0.7360 0.4575 0.063 Uiso 1 1 calc R U . . .
C83 C 0.9866(6) 0.7316(6) 0.5629(5) 0.0414(15) Uani 1 1 d . U . . .
C73 C 0.9492(10) 0.6826(8) 0.2621(7) 0.072(3) Uani 1 1 d . U . . .
H73 H 0.9939 0.6381 0.2267 0.087 Uiso 1 1 calc R U . . .
C60 C 0.9754(11) 1.4035(13) 0.7022(8) 0.101(4) Uani 1 1 d . U . . .
H60 H 1.0251 1.4200 0.7164 0.121 Uiso 1 1 calc R U . . .
C72 C 0.8733(11) 0.6712(8) 0.3070(7) 0.075(3) Uani 1 1 d . U . . .
C101 C 1.2393(8) 1.0583(7) 0.6160(6) 0.062(2) Uani 1 1 d . U . . .
H10A H 1.2000 1.0915 0.6621 0.093 Uiso 1 1 calc R U . . .
H10B H 1.2887 0.9972 0.6319 0.093 Uiso 1 1 calc R U . . .
H10C H 1.2754 1.0914 0.5869 0.093 Uiso 1 1 calc R U . . .
C93 C 1.0951(9) 0.5644(8) 0.5627(9) 0.083(3) Uani 1 1 d . U . . .
H93A H 1.1586 0.5169 0.5396 0.124 Uiso 1 1 calc R U . . .
H93B H 1.0971 0.5623 0.6190 0.124 Uiso 1 1 calc R U . . .
H93C H 1.0374 0.5541 0.5518 0.124 Uiso 1 1 calc R U . . .
C121 C 0.9336(13) 1.3384(10) 0.0276(7) 0.096(4) Uani 1 1 d . U . . .
H12G H 0.8824 1.4021 0.0253 0.144 Uiso 1 1 calc R U . . .
H12H H 0.9930 1.3347 0.0502 0.144 Uiso 1 1 calc R U . . .
H12I H 0.9544 1.3156 -0.0248 0.144 Uiso 1 1 calc R U . . .
C91 C 1.0833(6) 0.6572(6) 0.5286(5) 0.0512(19) Uani 1 1 d . U . . .
H91 H 1.1411 0.6669 0.5434 0.061 Uiso 1 1 calc R U . . .
C43 C 0.6306(8) 1.2651(5) 0.5803(5) 0.056(2) Uani 1 1 d . U . . .
H43 H 0.5861 1.2437 0.5638 0.067 Uiso 1 1 calc R U . . .
C34 C 0.6525(15) 1.5502(8) 1.1130(8) 0.105(5) Uani 1 1 d . U . . .
H34A H 0.6345 1.5500 1.0609 0.157 Uiso 1 1 calc R U . . .
H34B H 0.7265 1.5175 1.1138 0.157 Uiso 1 1 calc R U . . .
H34C H 0.6196 1.5200 1.1501 0.157 Uiso 1 1 calc R U . . .
C89 C 0.8731(12) 0.9230(11) 0.7718(6) 0.088(4) Uani 1 1 d . U . . .
H89A H 0.8724 0.9720 0.8006 0.132 Uiso 1 1 calc R U . . .
H89B H 0.8071 0.9208 0.7825 0.132 Uiso 1 1 calc R U . . .
H89C H 0.9270 0.8646 0.7881 0.132 Uiso 1 1 calc R U . . .
C100 C 1.1677(7) 1.0501(7) 0.5652(6) 0.058(2) Uani 1 1 d . U . . .
H100 H 1.1325 1.0152 0.5953 0.069 Uiso 1 1 calc R U . . .
C67 C 0.9683(12) 1.1345(11) 0.7535(10) 0.111(5) Uani 1 1 d . U . . .
H67A H 0.9879 1.1250 0.6980 0.167 Uiso 1 1 calc R U . . .
H67B H 1.0254 1.1332 0.7779 0.167 Uiso 1 1 calc R U . . .
H67C H 0.9503 1.0861 0.7774 0.167 Uiso 1 1 calc R U . . .
C92 C 1.0904(9) 0.6619(9) 0.4391(6) 0.073(3) Uani 1 1 d . U . . .
H92A H 1.1543 0.6125 0.4188 0.110 Uiso 1 1 calc R U . . .
H92B H 1.0328 0.6555 0.4225 0.110 Uiso 1 1 calc R U . . .
H92C H 1.0886 0.7208 0.4193 0.110 Uiso 1 1 calc R U . . .
C44 C 0.5944(7) 1.3302(5) 0.6376(4) 0.0460(16) Uani 1 1 d . U . . .
C54 C 0.5485(13) 1.2469(11) 0.7795(8) 0.097(3) Uani 1 1 d D U . . .
H54 H 0.6145 1.2380 0.7490 0.116 Uiso 0.88(2) 1 calc R U P B 1
H54A H 0.5077 1.2207 0.8148 0.116 Uiso 0.12(2) 1 calc R U P B 2
C68 C 0.8418(17) 1.2466(14) 0.8496(9) 0.129(6) Uani 1 1 d . U . . .
H68A H 0.7831 1.3064 0.8538 0.194 Uiso 1 1 calc R U . . .
H68B H 0.8223 1.1995 0.8747 0.194 Uiso 1 1 calc R U . . .
H68C H 0.8974 1.2466 0.8752 0.194 Uiso 1 1 calc R U . . .
C66 C 0.8768(9) 1.2268(8) 0.7649(6) 0.076(3) Uani 1 1 d . U . . .
H66 H 0.8196 1.2229 0.7428 0.091 Uiso 1 1 calc R U . . .
C96 C 1.3363(6) 0.9094(6) 0.3593(5) 0.0499(18) Uani 1 1 d . U . . .
H96 H 1.3731 0.8797 0.3133 0.060 Uiso 1 1 calc R U . . .
C77 C 1.2128(5) 0.8573(6) 0.5508(4) 0.0370(14) Uani 1 1 d . U . . .
C53 C 0.397(3) 1.589(2) 0.597(3) 0.074(3) Uani 0.279(18) 1 d D U P A 1
H53A H 0.3250 1.6074 0.6141 0.112 Uiso 0.279(18) 1 calc R U P A 1
H53B H 0.4047 1.6329 0.5576 0.112 Uiso 0.279(18) 1 calc R U P A 1
H53C H 0.4331 1.5863 0.6417 0.112 Uiso 0.279(18) 1 calc R U P A 1
C102 C 1.0844(10) 1.1482(9) 0.5426(8) 0.092(5) Uani 1 1 d . U . . .
H10D H 1.0475 1.1800 0.5899 0.138 Uiso 1 1 calc R U . . .
H10E H 1.1176 1.1830 0.5122 0.138 Uiso 1 1 calc R U . . .
H10F H 1.0366 1.1424 0.5118 0.138 Uiso 1 1 calc R U . . .
C10 C 0.4315(5) 1.8809(4) 1.1197(4) 0.0330(13) Uani 1 1 d . U . . .
H10 H 0.4708 1.9006 1.1456 0.040 Uiso 1 1 calc R U . . .
C56 C 0.559(2) 1.2599(15) 0.8618(10) 0.114(4) Uani 0.88(2) 1 d D U P B 1
H56A H 0.5687 1.3153 0.8638 0.171 Uiso 0.88(2) 1 calc R U P B 1
H56B H 0.4977 1.2656 0.8950 0.171 Uiso 0.88(2) 1 calc R U P B 1
H56C H 0.6184 1.2071 0.8803 0.171 Uiso 0.88(2) 1 calc R U P B 1
C125 C 0.7143(9) 0.8671(8) 0.1699(6) 0.058(2) Uani 1 1 d . U . . .
H125 H 0.7188 0.8072 0.1782 0.070 Uiso 1 1 calc R U . . .
C21 C 0.2487(9) 1.9220(8) 0.8134(5) 0.071(3) Uani 1 1 d . U . . .
H21A H 0.2589 1.9761 0.7946 0.107 Uiso 1 1 calc R U . . .
H21B H 0.3103 1.8669 0.7989 0.107 Uiso 1 1 calc R U . . .
H21C H 0.1911 1.9227 0.7902 0.107 Uiso 1 1 calc R U . . .
C119 C 0.8902(10) 1.2829(8) 0.0758(6) 0.071(3) Uani 1 1 d . U . . .
H119 H 0.8340 1.2845 0.0482 0.085 Uiso 1 1 calc R U . . .
C151 C 0.5213(5) 0.9695(5) 0.6380(4) 0.063(2) Uani 1 1 d G U . . .
H151 H 0.5170 1.0013 0.6822 0.076 Uiso 1 1 calc R U . . .
C143 C 0.5193(5) 0.8849(5) 0.6474(3) 0.077(3) Uani 1 1 d G U . . .
H143 H 0.5137 0.8588 0.6980 0.092 Uiso 1 1 calc R U . . .
C158 C 0.5256(6) 0.8383(5) 0.5828(4) 0.076(3) Uani 1 1 d G U . . .
H158 H 0.5242 0.7805 0.5893 0.091 Uiso 1 1 calc R U . . .
C156 C 0.5339(6) 0.8764(6) 0.5089(4) 0.084(3) Uani 1 1 d G U . . .
H156 H 0.5381 0.8446 0.4647 0.100 Uiso 1 1 calc R U . . .
C153 C 0.5359(7) 0.9610(6) 0.4995(4) 0.098(4) Uani 1 1 d G U . . .
H153 H 0.5415 0.9870 0.4489 0.118 Uiso 1 1 calc R U . . .
C134 C 0.5296(6) 1.0076(5) 0.5641(5) 0.088(3) Uani 1 1 d G U . . .
C98 C 1.2605(6) 1.0438(6) 0.4329(6) 0.0518(18) Uani 1 1 d . U . . .
H98 H 1.2470 1.1057 0.4373 0.062 Uiso 1 1 calc R U . . .
C104 C 1.2853(12) 0.7482(9) 0.3411(7) 0.089(4) Uani 1 1 d . U . . .
H10G H 1.2112 0.7825 0.3498 0.134 Uiso 1 1 calc R U . . .
H10H H 1.3102 0.7707 0.2925 0.134 Uiso 1 1 calc R U . . .
H10I H 1.3032 0.6833 0.3378 0.134 Uiso 1 1 calc R U . . .
C97 C 1.3143(7) 0.9989(7) 0.3664(6) 0.055(2) Uani 1 1 d . U . . .
H97 H 1.3360 1.0307 0.3251 0.066 Uiso 1 1 calc R U . . .
C105 C 1.4494(9) 0.7088(8) 0.3970(10) 0.096(4) Uani 1 1 d . U . . .
H10J H 1.4679 0.6443 0.3904 0.143 Uiso 1 1 calc R U . . .
H10K H 1.4755 0.7339 0.3506 0.143 Uiso 1 1 calc R U . . .
H10L H 1.4791 0.7144 0.4422 0.143 Uiso 1 1 calc R U . . .
C106 C 0.8319(5) 1.0783(5) 0.2670(4) 0.0315(13) Uani 1 1 d . U . . .
C55 C 0.5337(18) 1.1649(14) 0.7685(11) 0.114(4) Uani 0.88(2) 1 d D U P B 1
H55A H 0.5275 1.1619 0.7136 0.171 Uiso 0.88(2) 1 calc R U P B 1
H55B H 0.5922 1.1101 0.7850 0.171 Uiso 0.88(2) 1 calc R U P B 1
H55C H 0.4716 1.1686 0.7996 0.171 Uiso 0.88(2) 1 calc R U P B 1
C124 C 0.7904(9) 0.8806(8) 0.1237(6) 0.058(2) Uani 1 1 d . U . . .
H124 H 0.8486 0.8298 0.1030 0.069 Uiso 1 1 calc R U . . .
N1 N 0.6748(5) 1.5888(4) 0.8238(3) 0.0386(12) Uani 1 1 d . U . . .
Cl7 Cl 0.0960(3) 1.2656(3) 0.3369(3) 0.1085(12) Uani 1 1 d . U . . .
Cl8 Cl 0.1754(3) 1.1603(3) 0.1977(3) 0.1066(12) Uani 1 1 d . U . . .
C145 C 0.0943(9) 1.1791(8) 0.2831(8) 0.082(3) Uani 1 1 d . U . . .
H14J H 0.1151 1.1217 0.3153 0.099 Uiso 1 1 calc R U . . .
H14K H 0.0241 1.1974 0.2704 0.099 Uiso 1 1 calc R U . . .
C146 C 1.3092(8) 1.1100(6) -0.1274(8) 0.121(2) Uani 1 1 d G U . . .
H146 H 1.3539 1.0482 -0.1159 0.145 Uiso 1 1 calc R U . . .
C141 C 1.2933(8) 1.1407(7) -0.2040(7) 0.121(2) Uani 1 1 d G U . . .
H141 H 1.3270 1.0999 -0.2447 0.145 Uiso 1 1 calc R U . . .
C148 C 1.2279(9) 1.2311(8) -0.2209(6) 0.121(2) Uani 1 1 d G U . . .
H148 H 1.2170 1.2521 -0.2732 0.145 Uiso 1 1 calc R U . . .
C140 C 1.1785(8) 1.2908(6) -0.1613(8) 0.121(2) Uani 1 1 d G U . . .
H140 H 1.1339 1.3525 -0.1729 0.145 Uiso 1 1 calc R U . . .
C147 C 1.1945(8) 1.2600(7) -0.0848(7) 0.121(2) Uani 1 1 d G U . . .
H147 H 1.1607 1.3008 -0.0441 0.145 Uiso 1 1 calc R U . . .
C157 C 1.2598(9) 1.1696(8) -0.0679(6) 0.121(2) Uani 1 1 d G U . . .
C142 C 1.3037(13) 1.1385(12) -0.0007(12) 0.121(2) Uani 1 1 d . U . . .
H14G H 1.3464 1.0726 -0.0025 0.181 Uiso 1 1 calc R U . . .
H14H H 1.3459 1.1694 0.0061 0.181 Uiso 1 1 calc R U . . .
H14I H 1.2507 1.1509 0.0428 0.181 Uiso 1 1 calc R U . . .
C144 C 0.5284(14) 1.0980(12) 0.5576(13) 0.123(6) Uani 1 1 d . U . . .
H14D H 0.5236 1.1187 0.6095 0.184 Uiso 1 1 calc R U . . .
H14E H 0.5911 1.0948 0.5277 0.184 Uiso 1 1 calc R U . . .
H14F H 0.4695 1.1410 0.5312 0.184 Uiso 1 1 calc R U . . .
C33 C 0.6428(12) 1.6513(9) 1.2154(7) 0.084(3) Uani 1 1 d . U . . .
H33A H 0.6149 1.6172 1.2525 0.126 Uiso 1 1 calc R U . . .
H33B H 0.7169 1.6242 1.2157 0.126 Uiso 1 1 calc R U . . .
H33C H 0.6134 1.7150 1.2299 0.126 Uiso 1 1 calc R U . . .
C25 C 0.2162(11) 1.6662(9) 1.1729(7) 0.0833(19) Uani 1 1 d D U . . .
H25A H 0.1809 1.7295 1.1886 0.125 Uiso 1 1 calc R U . . .
H25B H 0.2504 1.6267 1.2163 0.125 Uiso 1 1 calc R U . . .
H25C H 0.1667 1.6471 1.1579 0.125 Uiso 1 1 calc R U . . .
C136 C 1.2326(7) 0.4051(8) 0.0494(7) 0.062(4) Uani 0.5 1 d G U P . .
C154 C 1.1618(10) 0.4720(8) 0.0046(5) 0.060(4) Uani 0.5 1 d G U P . .
H154 H 1.1818 0.4853 -0.0474 0.072 Uiso 0.5 1 calc R U P . .
C137 C 1.0617(9) 0.5196(7) 0.0359(7) 0.058(4) Uani 0.5 1 d G U P . .
H137 H 1.0133 0.5653 0.0053 0.070 Uiso 0.5 1 calc R U P . .
C139 C 1.0324(7) 0.5001(7) 0.1120(7) 0.057(3) Uani 0.5 1 d G U P . .
H139 H 0.9640 0.5326 0.1334 0.069 Uiso 0.5 1 calc R U P . .
C155 C 1.1032(9) 0.4332(8) 0.1568(6) 0.057(3) Uani 0.5 1 d G U P . .
H155 H 1.0831 0.4199 0.2088 0.068 Uiso 0.5 1 calc R U P . .
C135 C 1.2033(8) 0.3856(7) 0.1255(7) 0.059(4) Uani 0.5 1 d G U P . .
H135 H 1.2516 0.3399 0.1561 0.070 Uiso 0.5 1 calc R U P . .
C138 C 1.341(2) 0.3451(19) 0.022(2) 0.102(8) Uani 0.5 1 d . U P . .
H13J H 1.3747 0.3037 0.0647 0.153 Uiso 0.5 1 calc R U P . .
H13K H 1.3429 0.3093 -0.0208 0.153 Uiso 0.5 1 calc R U P . .
H13L H 1.3766 0.3830 0.0038 0.153 Uiso 0.5 1 calc R U P . .
C52A C 0.3758(15) 1.5179(14) 0.4984(10) 0.074(3) Uani 0.721(18) 1 d D U P A 2
H52D H 0.3539 1.4704 0.4928 0.112 Uiso 0.721(18) 1 calc R U P A 2
H52E H 0.4115 1.5278 0.4494 0.112 Uiso 0.721(18) 1 calc R U P A 2
H52F H 0.3161 1.5748 0.5121 0.112 Uiso 0.721(18) 1 calc R U P A 2
C53A C 0.4837(14) 1.5639(11) 0.5706(10) 0.074(3) Uani 0.721(18) 1 d D U P A 2
H53D H 0.4257 1.6196 0.5891 0.112 Uiso 0.721(18) 1 calc R U P A 2
H53E H 0.5141 1.5775 0.5204 0.112 Uiso 0.721(18) 1 calc R U P A 2
H53F H 0.5346 1.5413 0.6081 0.112 Uiso 0.721(18) 1 calc R U P A 2
C56A C 0.601(13) 1.273(11) 0.837(7) 0.114(4) Uani 0.12(2) 1 d D U P B 2
H56D H 0.5500 1.3253 0.8654 0.171 Uiso 0.12(2) 1 calc R U P B 2
H56E H 0.6323 1.2213 0.8730 0.171 Uiso 0.12(2) 1 calc R U P B 2
H56F H 0.6529 1.2892 0.8082 0.171 Uiso 0.12(2) 1 calc R U P B 2
C55A C 0.618(10) 1.168(6) 0.732(6) 0.114(4) Uani 0.12(2) 1 d D U P B 2
H55D H 0.5794 1.1553 0.6972 0.171 Uiso 0.12(2) 1 calc R U P B 2
H55E H 0.6710 1.1819 0.7018 0.171 Uiso 0.12(2) 1 calc R U P B 2
H55F H 0.6504 1.1139 0.7667 0.171 Uiso 0.12(2) 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 Cl3 2.383(2) . ?
Re1 Cl2 2.367(3) . ?
Re1 Cl1 2.392(2) . ?
Re1 C7 2.076(6) . ?
Re1 C38 2.055(7) . ?
Re1 N1 1.728(7) . ?
Re2 Cl4 2.4267(17) . ?
Re2 Cl5 2.3801(17) . ?
Re2 Cl6 2.3975(18) . ?
Re2 C75 2.066(6) . ?
Re2 N4 1.722(6) . ?
Re2 C106 2.055(7) . ?
C31 C26 1.414(12) . ?
C31 C30 1.397(13) . ?
C31 C32 1.510(15) . ?
N5 C76 1.415(8) . ?
N5 C75 1.151(8) . ?
C118 C113 1.353(14) . ?
C118 C117 1.428(14) . ?
C118 C119 1.542(14) . ?
C76 C81 1.386(10) . ?
C76 C77 1.393(9) . ?
C50 C45 1.46(2) . ?
C50 C51 1.459(19) . ?
C50 C49 1.34(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(17) . ?
C29 C28 1.327(17) . ?
C8 C13 1.404(9) . ?
C8 C9 1.386(9) . ?
C8 N2 1.394(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.395(10) . ?
C12 C13 1.387(9) . ?
C11 H11 0.9500 . ?
C11 C10 1.405(10) . ?
C82 C87 1.399(10) . ?
C82 C81 1.499(9) . ?
C82 C83 1.414(11) . ?
F1 C4 1.354(12) . ?
C99 C94 1.410(12) . ?
C99 C100 1.515(13) . ?
C99 C98 1.391(12) . ?
C41 H41 0.9500 . ?
C41 C40 1.396(11) . ?
C41 C42 1.366(16) . ?
C13 C14 1.491(9) . ?
C107 N6 1.409(9) . ?
C107 C112 1.392(11) . ?
C107 C108 1.392(11) . ?
C85 H85 0.9500 . ?
C85 C86 1.383(13) . ?
C85 C84 1.359(13) . ?
C19 C14 1.408(11) . ?
C19 C20 1.504(13) . ?
C19 C18 1.403(11) . ?
C87 C86 1.391(10) . ?
C87 C88 1.503(12) . ?
C114 C150 1.518(14) . ?
C114 C113 1.403(12) . ?
C114 C115 1.377(13) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(15) . ?
C2 C1 1.423(10) . ?
C14 C15 1.394(12) . ?
C45 C46 1.368(18) . ?
C45 C44 1.460(17) . ?
F2 C72 1.369(12) . ?
C81 C80 1.395(9) . ?
C86 H86 0.9500 . ?
N6 C106 1.160(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.408(14) . ?
C16 C17 1.378(19) . ?
C26 C9 1.496(9) . ?
C26 C27 1.397(11) . ?
N3 C39 1.414(8) . ?
N3 C38 1.156(9) . ?
C84 H84 0.9500 . ?
C84 C83 1.413(10) . ?
C7 N2 1.141(8) . ?
C35 H35 1.0000 . ?
C35 C27 1.509(13) . ?
C35 C36 1.553(13) . ?
C35 C37 1.514(14) . ?
C112 C113 1.492(12) . ?
C112 C111 1.407(12) . ?
C58 C57 1.420(14) . ?
C58 C59 1.379(18) . ?
C58 C66 1.541(19) . ?
C71 H71 0.9500 . ?
C71 C70 1.399(14) . ?
C71 C72 1.356(18) . ?
C30 H30 0.9500 . ?
C40 C39 1.375(14) . ?
C40 C57 1.501(15) . ?
C150 H150 1.0000 . ?
C150 C149 1.492(13) . ?
C150 C152 1.508(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(13) . ?
C5 C4 1.354(14) . ?
C6 H6 0.9500 . ?
C6 C1 1.380(12) . ?
C39 C44 1.387(13) . ?
C108 C122 1.489(11) . ?
C108 C109 1.402(11) . ?
C9 C10 1.396(8) . ?
C70 H70 0.9500 . ?
C70 C69 1.385(13) . ?
N4 C69 1.370(9) . ?
C115 H115 0.9500 . ?
C115 C116 1.353(14) . ?
C4 C3 1.383(17) . ?
C3 H3 0.9500 . ?
C20 H20 1.0000 . ?
C20 C22 1.526(14) . ?
C20 C21 1.522(12) . ?
C62 C57 1.392(17) . ?
C62 C63 1.520(17) . ?
C62 C61 1.342(17) . ?
C79 H79 0.9500 . ?
C79 C80 1.374(10) . ?
C79 C78 1.398(11) . ?
C126 H126 0.9500 . ?
C126 C127 1.399(12) . ?
C126 C125 1.358(15) . ?
C88 H88 1.0000 . ?
C88 C90 1.518(14) . ?
C88 C89 1.522(12) . ?
C128 H128 1.0000 . ?
C128 C127 1.514(13) . ?
C128 C130 1.507(14) . ?
C128 C129 1.538(14) . ?
C69 C74 1.408(13) . ?
C1 N1 1.373(10) . ?
C149 H14A 0.9800 . ?
C149 H14B 0.9800 . ?
C149 H14C 0.9800 . ?
C27 C28 1.406(12) . ?
C32 H32 1.0000 . ?
C32 C34 1.514(14) . ?
C32 C33 1.509(16) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.368(16) . ?
C116 H116 0.9500 . ?
C116 C117 1.381(13) . ?
C131 H131 1.0000 . ?
C131 C133 1.519(12) . ?
C131 C123 1.530(13) . ?
C131 C132 1.563(15) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C123 C122 1.394(12) . ?
C123 C124 1.386(14) . ?
C80 H80 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C15 C23 1.574(17) . ?
C95 C94 1.411(10) . ?
C95 C103 1.522(12) . ?
C95 C96 1.394(11) . ?
C23 H23 1.0000 . ?
C23 C24 1.495(15) . ?
C23 C25 1.509(14) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C111 H111 0.9500 . ?
C111 C110 1.362(16) . ?
C63 H63 1.0000 . ?
C63 C65 1.493(19) . ?
C63 C64 1.516(15) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C127 C122 1.402(10) . ?
C130 H13D 0.9800 . ?
C130 H13E 0.9800 . ?
C130 H13F 0.9800 . ?
C47 H47 0.9500 . ?
C47 C48 1.377(19) . ?
C47 C46 1.495(19) . ?
C59 H59 0.9500 . ?
C59 C60 1.34(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C48 H48 0.9500 . ?
C48 C49 1.317(18) . ?
C46 C54 1.54(2) . ?
C110 H110 0.9500 . ?
C110 C109 1.391(16) . ?
C28 H28 0.9500 . ?
C132 H13G 0.9800 . ?
C132 H13H 0.9800 . ?
C132 H13I 0.9800 . ?
C129 H12A 0.9800 . ?
C129 H12B 0.9800 . ?
C129 H12C 0.9800 . ?
C78 H78 0.9500 . ?
C78 C77 1.394(10) . ?
C117 H117 0.9500 . ?
C94 C77 1.490(10) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 C51 1.41(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(17) . ?
C109 H109 0.9500 . ?
C18 H18 0.9500 . ?
C51 H51 1.0000 . ?
C51 H51A 1.0000 . ?
C51 C53 1.62(3) . ?
C51 C52A 1.499(18) . ?
C51 C53A 1.588(19) . ?
C49 H49 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C74 H74 0.9500 . ?
C74 C73 1.370(14) . ?
C152 H15A 0.9800 . ?
C152 H15B 0.9800 . ?
C152 H15C 0.9800 . ?
C61 H61 0.9500 . ?
C61 C60 1.41(2) . ?
C120 H12D 0.9800 . ?
C120 H12E 0.9800 . ?
C120 H12F 0.9800 . ?
C120 C119 1.46(2) . ?
C103 H103 1.0000 . ?
C103 C104 1.540(15) . ?
C103 C105 1.514(15) . ?
C83 C91 1.501(12) . ?
C73 H73 0.9500 . ?
C73 C72 1.348(18) . ?
C60 H60 0.9500 . ?
C101 H10A 0.9800 . ?
C101 H10B 0.9800 . ?
C101 H10C 0.9800 . ?
C101 C100 1.517(12) . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 C91 1.517(15) . ?
C121 H12G 0.9800 . ?
C121 H12H 0.9800 . ?
C121 H12I 0.9800 . ?
C121 C119 1.470(16) . ?
C91 H91 1.0000 . ?
C91 C92 1.544(14) . ?
C43 H43 0.9500 . ?
C43 C44 1.407(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C100 H100 1.0000 . ?
C100 C102 1.580(15) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C66 1.525(17) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C54 H54 1.0000 . ?
C54 H54A 1.0000 . ?
C54 C56 1.51(2) . ?
C54 C55 1.48(2) . ?
C54 C56A 1.53(3) . ?
C54 C55A 1.49(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C66 1.515(17) . ?
C66 H66 1.0000 . ?
C96 H96 0.9500 . ?
C96 C97 1.366(14) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C10 H10 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C125 H125 0.9500 . ?
C125 C124 1.377(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C119 H119 1.0000 . ?
C151 H151 0.9500 . ?
C151 C143 1.3900 . ?
C151 C134 1.3900 . ?
C143 H143 0.9500 . ?
C143 C158 1.3900 . ?
C158 H158 0.9500 . ?
C158 C156 1.3900 . ?
C156 H156 0.9500 . ?
C156 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C134 1.3900 . ?
C134 C144 1.463(19) . ?
C98 H98 0.9500 . ?
C98 C97 1.387(14) . ?
C104 H10G 0.9800 . ?
C104 H10H 0.9800 . ?
C104 H10I 0.9800 . ?
C97 H97 0.9500 . ?
C105 H10J 0.9800 . ?
C105 H10K 0.9800 . ?
C105 H10L 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C124 H124 0.9500 . ?
Cl7 C145 1.781(14) . ?
Cl8 C145 1.741(14) . ?
C145 H14J 0.9900 . ?
C145 H14K 0.9900 . ?
C146 H146 0.9500 . ?
C146 C141 1.3900 . ?
C146 C157 1.3900 . ?
C141 H141 0.9500 . ?
C141 C148 1.3900 . ?
C148 H148 0.9500 . ?
C148 C140 1.3900 . ?
C140 H140 0.9500 . ?
C140 C147 1.3900 . ?
C147 H147 0.9500 . ?
C147 C157 1.3900 . ?
C157 C142 1.35(2) . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C144 H14D 0.9800 . ?
C144 H14E 0.9800 . ?
C144 H14F 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C136 C154 1.3900 . ?
C136 C135 1.3900 . ?
C136 C138 1.50(3) . ?
C154 H154 0.9500 . ?
C154 C137 1.3900 . ?
C137 H137 0.9500 . ?
C137 C139 1.3900 . ?
C139 H139 0.9500 . ?
C139 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C135 1.3900 . ?
C135 H135 0.9500 . ?
C138 H13J 0.9800 . ?
C138 H13K 0.9800 . ?
C138 H13L 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C53A H53D 0.9800 . ?
C53A H53E 0.9800 . ?
C53A H53F 0.9800 . ?
C56A H56D 0.9800 . ?
C56A H56E 0.9800 . ?
C56A H56F 0.9800 . ?
C55A H55D 0.9800 . ?
C55A H55E 0.9800 . ?
C55A H55F 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
Cl3 Re1 Cl1 173.63(15) . . ?
Cl2 Re1 Cl3 87.65(17) . . ?
Cl2 Re1 Cl1 86.01(12) . . ?
C7 Re1 Cl3 89.87(19) . . ?
C7 Re1 Cl2 86.0(2) . . ?
C7 Re1 Cl1 90.30(19) . . ?
C38 Re1 Cl3 87.8(2) . . ?
C38 Re1 Cl2 86.6(2) . . ?
C38 Re1 Cl1 91.2(2) . . ?
C38 Re1 C7 172.3(3) . . ?
N1 Re1 Cl3 92.6(2) . . ?
N1 Re1 Cl2 179.5(2) . . ?
N1 Re1 Cl1 93.8(2) . . ?
N1 Re1 C7 93.6(3) . . ?
N1 Re1 C38 93.9(3) . . ?
Cl5 Re2 Cl4 85.38(7) . . ?
Cl5 Re2 Cl6 87.54(7) . . ?
Cl6 Re2 Cl4 172.88(7) . . ?
C75 Re2 Cl4 90.75(17) . . ?
C75 Re2 Cl5 85.66(19) . . ?
C75 Re2 Cl6 89.50(18) . . ?
N4 Re2 Cl4 89.9(2) . . ?
N4 Re2 Cl5 175.3(2) . . ?
N4 Re2 Cl6 97.2(2) . . ?
N4 Re2 C75 94.3(3) . . ?
N4 Re2 C106 94.1(3) . . ?
C106 Re2 Cl4 89.63(19) . . ?
C106 Re2 Cl5 86.0(2) . . ?
C106 Re2 Cl6 89.1(2) . . ?
C106 Re2 C75 171.6(3) . . ?
C26 C31 C32 121.1(8) . . ?
C30 C31 C26 117.4(10) . . ?
C30 C31 C32 121.5(9) . . ?
C75 N5 C76 177.5(6) . . ?
C113 C118 C117 118.7(9) . . ?
C113 C118 C119 121.7(9) . . ?
C117 C118 C119 119.6(9) . . ?
C81 C76 N5 118.1(6) . . ?
C81 C76 C77 124.3(6) . . ?
C77 C76 N5 117.6(6) . . ?
C51 C50 C45 121.5(13) . . ?
C49 C50 C45 118.1(14) . . ?
C49 C50 C51 120.4(15) . . ?
C30 C29 H29 119.3 . . ?
C28 C29 H29 119.3 . . ?
C28 C29 C30 121.5(10) . . ?
C9 C8 C13 123.9(6) . . ?
C9 C8 N2 118.6(6) . . ?
N2 C8 C13 117.4(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(6) . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.3(6) . . ?
C10 C11 H11 119.9 . . ?
C87 C82 C81 120.5(7) . . ?
C87 C82 C83 121.0(6) . . ?
C83 C82 C81 118.4(6) . . ?
C94 C99 C100 121.8(8) . . ?
C98 C99 C94 119.1(8) . . ?
C98 C99 C100 119.1(9) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.9(10) . . ?
C8 C13 C14 120.9(6) . . ?
C12 C13 C8 117.6(6) . . ?
C12 C13 C14 121.4(6) . . ?
C112 C107 N6 118.6(7) . . ?
C108 C107 N6 117.2(7) . . ?
C108 C107 C112 124.1(7) . . ?
C86 C85 H85 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.1(7) . . ?
C14 C19 C20 121.1(7) . . ?
C18 C19 C14 117.5(9) . . ?
C18 C19 C20 121.4(8) . . ?
C82 C87 C88 121.5(7) . . ?
C86 C87 C82 118.9(7) . . ?
C86 C87 C88 119.5(7) . . ?
C113 C114 C150 121.4(9) . . ?
C115 C114 C150 120.6(9) . . ?
C115 C114 C113 118.0(8) . . ?
C3 C2 H2 121.2 . . ?
C3 C2 C1 117.5(10) . . ?
C1 C2 H2 121.2 . . ?
N5 C75 Re2 178.2(6) . . ?
C19 C14 C13 119.8(7) . . ?
C15 C14 C13 118.6(7) . . ?
C15 C14 C19 121.7(7) . . ?
C50 C45 C44 117.2(12) . . ?
C46 C45 C50 124.1(14) . . ?
C46 C45 C44 118.7(13) . . ?
C76 C81 C82 120.2(6) . . ?
C76 C81 C80 117.2(6) . . ?
C80 C81 C82 122.6(6) . . ?
C85 C86 C87 120.9(7) . . ?
C85 C86 H86 119.5 . . ?
C87 C86 H86 119.5 . . ?
C106 N6 C107 176.0(7) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C17 C16 C15 120.1(11) . . ?
C31 C26 C9 119.4(7) . . ?
C27 C26 C31 121.1(7) . . ?
C27 C26 C9 119.5(6) . . ?
C38 N3 C39 175.5(8) . . ?
C85 C84 H84 119.0 . . ?
C85 C84 C83 122.0(8) . . ?
C83 C84 H84 119.0 . . ?
N2 C7 Re1 179.1(7) . . ?
C27 C35 H35 107.6 . . ?
C27 C35 C36 110.0(9) . . ?
C27 C35 C37 111.7(7) . . ?
C36 C35 H35 107.6 . . ?
C37 C35 H35 107.6 . . ?
C37 C35 C36 112.2(9) . . ?
C107 C112 C113 121.9(7) . . ?
C107 C112 C111 116.2(8) . . ?
C111 C112 C113 121.8(8) . . ?
C57 C58 C66 122.1(10) . . ?
C59 C58 C57 117.1(13) . . ?
C59 C58 C66 120.8(11) . . ?
C70 C71 H71 120.4 . . ?
C72 C71 H71 120.4 . . ?
C72 C71 C70 119.3(11) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 C31 120.8(11) . . ?
C29 C30 H30 119.6 . . ?
C41 C40 C57 121.1(10) . . ?
C39 C40 C41 117.4(10) . . ?
C39 C40 C57 121.4(8) . . ?
C114 C150 H150 107.4 . . ?
C149 C150 C114 113.0(9) . . ?
C149 C150 H150 107.4 . . ?
C149 C150 C152 109.8(10) . . ?
C152 C150 C114 111.5(11) . . ?
C152 C150 H150 107.4 . . ?
C118 C113 C114 121.7(9) . . ?
C118 C113 C112 118.9(8) . . ?
C114 C113 C112 119.4(8) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C4 C5 C6 119.5(11) . . ?
C5 C6 H6 120.8 . . ?
C1 C6 C5 118.5(8) . . ?
C1 C6 H6 120.8 . . ?
C40 C39 N3 117.7(8) . . ?
C40 C39 C44 124.4(7) . . ?
C44 C39 N3 117.9(8) . . ?
C107 C108 C122 121.6(6) . . ?
C107 C108 C109 116.9(8) . . ?
C109 C108 C122 121.4(7) . . ?
C8 C9 C26 121.0(5) . . ?
C8 C9 C10 117.0(6) . . ?
C10 C9 C26 122.0(6) . . ?
C7 N2 C8 176.8(6) . . ?
C71 C70 H70 121.0 . . ?
C69 C70 C71 118.0(10) . . ?
C69 C70 H70 121.0 . . ?
C69 N4 Re2 171.5(6) . . ?
C114 C115 H115 119.0 . . ?
C116 C115 C114 122.0(8) . . ?
C116 C115 H115 119.0 . . ?
F1 C4 C5 118.7(11) . . ?
F1 C4 C3 118.3(9) . . ?
C5 C4 C3 122.9(10) . . ?
C2 C3 C4 119.5(9) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C19 C20 H20 107.9 . . ?
C19 C20 C22 109.7(8) . . ?
C19 C20 C21 112.6(8) . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C21 C20 C22 110.7(8) . . ?
C57 C62 C63 121.2(10) . . ?
C61 C62 C57 118.4(13) . . ?
C61 C62 C63 120.4(13) . . ?
C80 C79 H79 119.6 . . ?
C80 C79 C78 120.8(7) . . ?
C78 C79 H79 119.6 . . ?
C127 C126 H126 119.9 . . ?
C125 C126 H126 119.9 . . ?
C125 C126 C127 120.2(9) . . ?
C87 C88 H88 106.9 . . ?
C87 C88 C90 113.2(7) . . ?
C87 C88 C89 111.3(8) . . ?
C90 C88 H88 106.9 . . ?
C90 C88 C89 111.4(10) . . ?
C89 C88 H88 106.9 . . ?
C127 C128 H128 107.4 . . ?
C127 C128 C129 111.2(8) . . ?
C130 C128 H128 107.4 . . ?
C130 C128 C127 112.2(9) . . ?
C130 C128 C129 111.1(8) . . ?
C129 C128 H128 107.4 . . ?
C70 C69 C74 120.2(8) . . ?
N4 C69 C70 121.5(8) . . ?
N4 C69 C74 118.3(8) . . ?
C6 C1 C2 122.1(8) . . ?
N1 C1 C2 117.1(8) . . ?
N1 C1 C6 120.8(7) . . ?
C150 C149 H14A 109.5 . . ?
C150 C149 H14B 109.5 . . ?
C150 C149 H14C 109.5 . . ?
H14A C149 H14B 109.5 . . ?
H14A C149 H14C 109.5 . . ?
H14B C149 H14C 109.5 . . ?
C26 C27 C35 122.1(7) . . ?
C26 C27 C28 118.0(8) . . ?
C28 C27 C35 119.9(8) . . ?
C31 C32 H32 107.3 . . ?
C31 C32 C34 110.8(10) . . ?
C34 C32 H32 107.3 . . ?
C33 C32 C31 112.4(9) . . ?
C33 C32 H32 107.3 . . ?
C33 C32 C34 111.3(9) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C41 C42 H42 119.1 . . ?
C41 C42 C43 121.8(8) . . ?
C43 C42 H42 119.1 . . ?
C115 C116 H116 119.9 . . ?
C115 C116 C117 120.1(9) . . ?
C117 C116 H116 119.9 . . ?
C58 C57 C40 118.6(11) . . ?
C62 C57 C58 121.3(10) . . ?
C62 C57 C40 120.0(9) . . ?
C133 C131 H131 109.1 . . ?
C133 C131 C123 110.4(8) . . ?
C133 C131 C132 109.4(9) . . ?
C123 C131 H131 109.1 . . ?
C123 C131 C132 109.8(9) . . ?
C132 C131 H131 109.1 . . ?
C131 C133 H13A 109.5 . . ?
C131 C133 H13B 109.5 . . ?
C131 C133 H13C 109.5 . . ?
H13A C133 H13B 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
C122 C123 C131 120.2(9) . . ?
C124 C123 C131 121.3(10) . . ?
C124 C123 C122 118.4(8) . . ?
C81 C80 H80 119.7 . . ?
C79 C80 C81 120.6(7) . . ?
C79 C80 H80 119.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C14 C15 C16 118.7(10) . . ?
C14 C15 C23 121.9(9) . . ?
C16 C15 C23 119.2(10) . . ?
C94 C95 C103 122.6(7) . . ?
C96 C95 C94 119.3(8) . . ?
C96 C95 C103 118.2(7) . . ?
C15 C23 H23 107.1 . . ?
C24 C23 C15 113.7(10) . . ?
C24 C23 H23 107.1 . . ?
C24 C23 C25 112.2(11) . . ?
C25 C23 C15 109.3(11) . . ?
C25 C23 H23 107.1 . . ?
C88 C90 H90A 109.5 . . ?
C88 C90 H90B 109.5 . . ?
C88 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C112 C111 H111 119.2 . . ?
C110 C111 C112 121.6(10) . . ?
C110 C111 H111 119.2 . . ?
C62 C63 H63 107.9 . . ?
C65 C63 C62 112.0(10) . . ?
C65 C63 H63 107.9 . . ?
C65 C63 C64 109.4(11) . . ?
C64 C63 C62 111.5(12) . . ?
C64 C63 H63 107.9 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C126 C127 C128 119.9(7) . . ?
C126 C127 C122 118.2(8) . . ?
C122 C127 C128 121.9(7) . . ?
C128 C130 H13D 109.5 . . ?
C128 C130 H13E 109.5 . . ?
C128 C130 H13F 109.5 . . ?
H13D C130 H13E 109.5 . . ?
H13D C130 H13F 109.5 . . ?
H13E C130 H13F 109.5 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.5(13) . . ?
C46 C47 H47 119.8 . . ?
C123 C122 C108 120.0(7) . . ?
C123 C122 C127 121.3(8) . . ?
C127 C122 C108 118.7(8) . . ?
C58 C59 H59 119.1 . . ?
C60 C59 C58 121.8(14) . . ?
C60 C59 H59 119.1 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C47 C48 H48 118.6 . . ?
C49 C48 C47 122.9(15) . . ?
C49 C48 H48 118.6 . . ?
C45 C46 C47 112.7(13) . . ?
C45 C46 C54 120.6(13) . . ?
C47 C46 C54 126.5(12) . . ?
C111 C110 H110 119.6 . . ?
C111 C110 C109 120.7(10) . . ?
C109 C110 H110 119.6 . . ?
C29 C28 C27 121.3(10) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C131 C132 H13G 109.5 . . ?
C131 C132 H13H 109.5 . . ?
C131 C132 H13I 109.5 . . ?
H13G C132 H13H 109.5 . . ?
H13G C132 H13I 109.5 . . ?
H13H C132 H13I 109.5 . . ?
C128 C129 H12A 109.5 . . ?
C128 C129 H12B 109.5 . . ?
C128 C129 H12C 109.5 . . ?
H12A C129 H12B 109.5 . . ?
H12A C129 H12C 109.5 . . ?
H12B C129 H12C 109.5 . . ?
C79 C78 H78 119.7 . . ?
C77 C78 C79 120.6(7) . . ?
C77 C78 H78 119.7 . . ?
N3 C38 Re1 176.6(7) . . ?
C118 C117 H117 120.3 . . ?
C116 C117 C118 119.4(10) . . ?
C116 C117 H117 120.3 . . ?
C99 C94 C95 119.7(7) . . ?
C99 C94 C77 119.8(7) . . ?
C95 C94 C77 120.5(7) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.7 . . ?
C108 C109 H109 119.8 . . ?
C110 C109 C108 120.4(9) . . ?
C110 C109 H109 119.8 . . ?
C19 C18 H18 119.3 . . ?
C17 C18 C19 121.3(10) . . ?
C17 C18 H18 119.3 . . ?
C50 C51 H51 114.7 . . ?
C50 C51 H51A 103.8 . . ?
C50 C51 C53 91.5(19) . . ?
C50 C51 C52A 117.2(13) . . ?
C50 C51 C53A 115.9(12) . . ?
C52 C51 C50 104(2) . . ?
C52 C51 H51 114.7 . . ?
C52 C51 C53 114(3) . . ?
C53 C51 H51 114.7 . . ?
C52A C51 H51A 103.8 . . ?
C52A C51 C53A 110.4(12) . . ?
C53A C51 H51A 103.8 . . ?
C50 C49 H49 119.1 . . ?
C48 C49 C50 121.8(16) . . ?
C48 C49 H49 119.1 . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C69 C74 H74 119.7 . . ?
C73 C74 C69 120.7(11) . . ?
C73 C74 H74 119.7 . . ?
C150 C152 H15A 109.5 . . ?
C150 C152 H15B 109.5 . . ?
C150 C152 H15C 109.5 . . ?
H15A C152 H15B 109.5 . . ?
H15A C152 H15C 109.5 . . ?
H15B C152 H15C 109.5 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121.2(16) . . ?
C60 C61 H61 119.4 . . ?
H12D C120 H12E 109.5 . . ?
H12D C120 H12F 109.5 . . ?
H12E C120 H12F 109.5 . . ?
C119 C120 H12D 109.5 . . ?
C119 C120 H12E 109.5 . . ?
C119 C120 H12F 109.5 . . ?
C95 C103 H103 108.2 . . ?
C95 C103 C104 111.7(8) . . ?
C104 C103 H103 108.2 . . ?
C105 C103 C95 109.9(9) . . ?
C105 C103 H103 108.2 . . ?
C105 C103 C104 110.7(10) . . ?
C82 C83 C91 122.5(7) . . ?
C84 C83 C82 117.0(7) . . ?
C84 C83 C91 120.4(8) . . ?
C74 C73 H73 121.2 . . ?
C72 C73 C74 117.6(12) . . ?
C72 C73 H73 121.2 . . ?
C59 C60 C61 120.0(14) . . ?
C59 C60 H60 120.0 . . ?
C61 C60 H60 120.0 . . ?
C71 C72 F2 117.5(12) . . ?
C73 C72 F2 118.2(12) . . ?
C73 C72 C71 124.3(10) . . ?
H10A C101 H10B 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
C100 C101 H10A 109.5 . . ?
C100 C101 H10B 109.5 . . ?
C100 C101 H10C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H12G C121 H12H 109.5 . . ?
H12G C121 H12I 109.5 . . ?
H12H C121 H12I 109.5 . . ?
C119 C121 H12G 109.5 . . ?
C119 C121 H12H 109.5 . . ?
C119 C121 H12I 109.5 . . ?
C83 C91 C93 110.8(9) . . ?
C83 C91 H91 107.3 . . ?
C83 C91 C92 111.8(8) . . ?
C93 C91 H91 107.3 . . ?
C93 C91 C92 112.1(10) . . ?
C92 C91 H91 107.3 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.5(10) . . ?
C44 C43 H43 119.8 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C88 C89 H89A 109.5 . . ?
C88 C89 H89B 109.5 . . ?
C88 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C99 C100 C101 110.7(8) . . ?
C99 C100 H100 108.5 . . ?
C99 C100 C102 110.8(9) . . ?
C101 C100 H100 108.5 . . ?
C101 C100 C102 109.8(9) . . ?
C102 C100 H100 108.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C66 C67 H67A 109.5 . . ?
C66 C67 H67B 109.5 . . ?
C66 C67 H67C 109.5 . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C39 C44 C45 121.7(8) . . ?
C39 C44 C43 116.0(9) . . ?
C43 C44 C45 122.3(10) . . ?
C46 C54 H54 106.1 . . ?
C46 C54 H54A 102.2 . . ?
C56 C54 C46 115.0(15) . . ?
C56 C54 H54 106.1 . . ?
C55 C54 C46 107.9(14) . . ?
C55 C54 H54 106.1 . . ?
C55 C54 C56 115.0(14) . . ?
C56A C54 C46 114(6) . . ?
C56A C54 H54A 102.2 . . ?
C55A C54 C46 119(5) . . ?
C55A C54 H54A 102.2 . . ?
C55A C54 C56A 114(9) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C66 C68 H68A 109.5 . . ?
C66 C68 H68B 109.5 . . ?
C66 C68 H68C 109.5 . . ?
C58 C66 H66 106.2 . . ?
C67 C66 C58 113.3(12) . . ?
C67 C66 H66 106.2 . . ?
C68 C66 C58 111.8(11) . . ?
C68 C66 C67 112.6(13) . . ?
C68 C66 H66 106.2 . . ?
C95 C96 H96 119.7 . . ?
C97 C96 C95 120.6(8) . . ?
C97 C96 H96 119.7 . . ?
C76 C77 C78 116.5(7) . . ?
C76 C77 C94 122.3(6) . . ?
C78 C77 C94 121.2(6) . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C100 C102 H10D 109.5 . . ?
C100 C102 H10E 109.5 . . ?
C100 C102 H10F 109.5 . . ?
H10D C102 H10E 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C126 C125 H125 119.3 . . ?
C126 C125 C124 121.4(10) . . ?
C124 C125 H125 119.3 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C118 C119 H119 106.5 . . ?
C120 C119 C118 109.8(11) . . ?
C120 C119 C121 110.5(12) . . ?
C120 C119 H119 106.5 . . ?
C121 C119 C118 116.5(9) . . ?
C121 C119 H119 106.5 . . ?
C143 C151 H151 120.0 . . ?
C143 C151 C134 120.0 . . ?
C134 C151 H151 120.0 . . ?
C151 C143 H143 120.0 . . ?
C151 C143 C158 120.0 . . ?
C158 C143 H143 120.0 . . ?
C143 C158 H158 120.0 . . ?
C156 C158 C143 120.0 . . ?
C156 C158 H158 120.0 . . ?
C158 C156 H156 120.0 . . ?
C158 C156 C153 120.0 . . ?
C153 C156 H156 120.0 . . ?
C156 C153 H153 120.0 . . ?
C134 C153 C156 120.0 . . ?
C134 C153 H153 120.0 . . ?
C151 C134 C144 117.7(10) . . ?
C153 C134 C151 120.0 . . ?
C153 C134 C144 122.3(10) . . ?
C99 C98 H98 119.8 . . ?
C97 C98 C99 120.4(9) . . ?
C97 C98 H98 119.8 . . ?
C103 C104 H10G 109.5 . . ?
C103 C104 H10H 109.5 . . ?
C103 C104 H10I 109.5 . . ?
H10G C104 H10H 109.5 . . ?
H10G C104 H10I 109.5 . . ?
H10H C104 H10I 109.5 . . ?
C96 C97 C98 120.8(8) . . ?
C96 C97 H97 119.6 . . ?
C98 C97 H97 119.6 . . ?
C103 C105 H10J 109.5 . . ?
C103 C105 H10K 109.5 . . ?
C103 C105 H10L 109.5 . . ?
H10J C105 H10K 109.5 . . ?
H10J C105 H10L 109.5 . . ?
H10K C105 H10L 109.5 . . ?
N6 C106 Re2 178.3(6) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.3(11) . . ?
C125 C124 H124 119.8 . . ?
C1 N1 Re1 177.4(5) . . ?
Cl7 C145 H14J 109.3 . . ?
Cl7 C145 H14K 109.3 . . ?
Cl8 C145 Cl7 111.8(7) . . ?
Cl8 C145 H14J 109.3 . . ?
Cl8 C145 H14K 109.3 . . ?
H14J C145 H14K 107.9 . . ?
C141 C146 H146 120.0 . . ?
C141 C146 C157 120.0 . . ?
C157 C146 H146 120.0 . . ?
C146 C141 H141 120.0 . . ?
C148 C141 C146 120.0 . . ?
C148 C141 H141 120.0 . . ?
C141 C148 H148 120.0 . . ?
C141 C148 C140 120.0 . . ?
C140 C148 H148 120.0 . . ?
C148 C140 H140 120.0 . . ?
C147 C140 C148 120.0 . . ?
C147 C140 H140 120.0 . . ?
C140 C147 H147 120.0 . . ?
C140 C147 C157 120.0 . . ?
C157 C147 H147 120.0 . . ?
C147 C157 C146 120.0 . . ?
C142 C157 C146 112.6(11) . . ?
C142 C157 C147 124.7(11) . . ?
C157 C142 H14G 109.5 . . ?
C157 C142 H14H 109.5 . . ?
C157 C142 H14I 109.5 . . ?
H14G C142 H14H 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C134 C144 H14D 109.5 . . ?
C134 C144 H14E 109.5 . . ?
C134 C144 H14F 109.5 . . ?
H14D C144 H14E 109.5 . . ?
H14D C144 H14F 109.5 . . ?
H14E C144 H14F 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C154 C136 C135 120.0 . . ?
C154 C136 C138 125.7(16) . . ?
C135 C136 C138 114.3(16) . . ?
C136 C154 H154 120.0 . . ?
C136 C154 C137 120.0 . . ?
C137 C154 H154 120.0 . . ?
C154 C137 H137 120.0 . . ?
C139 C137 C154 120.0 . . ?
C139 C137 H137 120.0 . . ?
C137 C139 H139 120.0 . . ?
C137 C139 C155 120.0 . . ?
C155 C139 H139 120.0 . . ?
C139 C155 H155 120.0 . . ?
C135 C155 C139 120.0 . . ?
C135 C155 H155 120.0 . . ?
C136 C135 H135 120.0 . . ?
C155 C135 C136 120.0 . . ?
C155 C135 H135 120.0 . . ?
C136 C138 H13J 109.5 . . ?
C136 C138 H13K 109.5 . . ?
C136 C138 H13L 109.5 . . ?
H13J C138 H13K 109.5 . . ?
H13J C138 H13L 109.5 . . ?
H13K C138 H13L 109.5 . . ?
C51 C52A H52D 109.5 . . ?
C51 C52A H52E 109.5 . . ?
C51 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C51 C53A H53D 109.5 . . ?
C51 C53A H53E 109.5 . . ?
C51 C53A H53F 109.5 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C54 C56A H56D 109.5 . . ?
C54 C56A H56E 109.5 . . ?
C54 C56A H56F 109.5 . . ?
H56D C56A H56E 109.5 . . ?
H56D C56A H56F 109.5 . . ?
H56E C56A H56F 109.5 . . ?
C54 C55A H55D 109.5 . . ?
C54 C55A H55E 109.5 . . ?
C54 C55A H55F 109.5 . . ?
H55D C55A H55E 109.5 . . ?
H55D C55A H55F 109.5 . . ?
H55E C55A H55F 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
C31 C26 C9 C8 -89.0(8) . . . . ?
C31 C26 C9 C10 90.8(8) . . . . ?
C31 C26 C27 C35 -179.8(7) . . . . ?
C31 C26 C27 C28 -1.0(10) . . . . ?
N5 C76 C81 C82 1.7(10) . . . . ?
N5 C76 C81 C80 -179.7(7) . . . . ?
N5 C76 C77 C78 178.4(7) . . . . ?
N5 C76 C77 C94 -1.2(11) . . . . ?
C76 C81 C80 C79 0.6(13) . . . . ?
C50 C45 C46 C47 -2(2) . . . . ?
C50 C45 C46 C54 -177.1(13) . . . . ?
C50 C45 C44 C39 91.9(13) . . . . ?
C50 C45 C44 C43 -87.9(14) . . . . ?
C8 C13 C14 C19 -88.6(8) . . . . ?
C8 C13 C14 C15 90.5(9) . . . . ?
C8 C9 C10 C11 0.6(9) . . . . ?
C12 C11 C10 C9 -0.8(10) . . . . ?
C12 C13 C14 C19 92.4(8) . . . . ?
C12 C13 C14 C15 -88.5(9) . . . . ?
C11 C12 C13 C8 -0.1(10) . . . . ?
C11 C12 C13 C14 179.0(7) . . . . ?
C82 C87 C86 C85 -0.3(11) . . . . ?
C82 C87 C88 C90 128.2(10) . . . . ?
C82 C87 C88 C89 -105.5(10) . . . . ?
C82 C81 C80 C79 179.1(9) . . . . ?
C82 C83 C91 C93 119.4(10) . . . . ?
C82 C83 C91 C92 -114.8(9) . . . . ?
F1 C4 C3 C2 179.4(9) . . . . ?
C99 C94 C77 C76 92.8(9) . . . . ?
C99 C94 C77 C78 -86.8(10) . . . . ?
C99 C98 C97 C96 -1.3(13) . . . . ?
C41 C40 C39 N3 -176.4(8) . . . . ?
C41 C40 C39 C44 1.5(13) . . . . ?
C41 C40 C57 C58 -91.5(11) . . . . ?
C41 C40 C57 C62 89.3(12) . . . . ?
C41 C42 C43 C44 2.3(14) . . . . ?
C13 C8 C9 C26 179.6(6) . . . . ?
C13 C8 C9 C10 -0.2(9) . . . . ?
C13 C12 C11 C10 0.5(11) . . . . ?
C13 C14 C15 C16 179.7(8) . . . . ?
C13 C14 C15 C23 -6.0(12) . . . . ?
C107 C112 C113 C118 99.4(10) . . . . ?
C107 C112 C113 C114 -84.1(11) . . . . ?
C107 C112 C111 C110 -0.6(17) . . . . ?
C107 C108 C122 C123 -87.5(10) . . . . ?
C107 C108 C122 C127 93.5(9) . . . . ?
C107 C108 C109 C110 -0.6(16) . . . . ?
C85 C84 C83 C82 -0.4(13) . . . . ?
C85 C84 C83 C91 178.5(8) . . . . ?
C19 C14 C15 C16 -1.2(13) . . . . ?
C19 C14 C15 C23 173.1(8) . . . . ?
C87 C82 C81 C76 -91.6(9) . . . . ?
C87 C82 C81 C80 89.9(10) . . . . ?
C87 C82 C83 C84 1.8(11) . . . . ?
C87 C82 C83 C91 -177.1(7) . . . . ?
C114 C115 C116 C117 1.2(14) . . . . ?
C14 C19 C20 C22 -97.8(9) . . . . ?
C14 C19 C20 C21 138.4(8) . . . . ?
C14 C19 C18 C17 -1.4(13) . . . . ?
C14 C15 C23 C24 -119.0(12) . . . . ?
C14 C15 C23 C25 114.9(11) . . . . ?
C45 C50 C51 C52 117(3) . . . . ?
C45 C50 C51 C53 -127(2) . . . . ?
C45 C50 C51 C52A 137.1(15) . . . . ?
C45 C50 C51 C53A -89.7(16) . . . . ?
C45 C50 C49 C48 1(2) . . . . ?
C45 C46 C54 C56 123.3(17) . . . . ?
C45 C46 C54 C55 -107.0(17) . . . . ?
C45 C46 C54 C56A 90(7) . . . . ?
C45 C46 C54 C55A -49(8) . . . . ?
C81 C76 C77 C78 -1.4(12) . . . . ?
C81 C76 C77 C94 179.0(7) . . . . ?
C81 C82 C87 C86 176.7(6) . . . . ?
C81 C82 C87 C88 -3.5(10) . . . . ?
C81 C82 C83 C84 -176.4(7) . . . . ?
C81 C82 C83 C91 4.7(11) . . . . ?
C86 C85 C84 C83 -1.3(14) . . . . ?
C86 C87 C88 C90 -52.0(12) . . . . ?
C86 C87 C88 C89 74.3(11) . . . . ?
N6 C107 C112 C113 1.7(12) . . . . ?
N6 C107 C112 C111 -179.3(8) . . . . ?
N6 C107 C108 C122 3.7(12) . . . . ?
N6 C107 C108 C109 179.9(8) . . . . ?
C16 C15 C23 C24 55.3(14) . . . . ?
C16 C15 C23 C25 -70.9(13) . . . . ?
C16 C17 C18 C19 -1.0(16) . . . . ?
C26 C31 C30 C29 0.6(14) . . . . ?
C26 C31 C32 C34 124.0(10) . . . . ?
C26 C31 C32 C33 -110.7(10) . . . . ?
C26 C9 C10 C11 -179.1(6) . . . . ?
C26 C27 C28 C29 1.2(13) . . . . ?
N3 C39 C44 C45 -2.6(12) . . . . ?
N3 C39 C44 C43 177.2(6) . . . . ?
C84 C85 C86 C87 1.7(13) . . . . ?
C84 C83 C91 C93 -59.5(11) . . . . ?
C84 C83 C91 C92 66.3(12) . . . . ?
C35 C27 C28 C29 180.0(9) . . . . ?
C112 C107 C108 C122 -177.1(8) . . . . ?
C112 C107 C108 C109 -0.9(13) . . . . ?
C112 C111 C110 C109 -1(2) . . . . ?
C58 C59 C60 C61 1.8(19) . . . . ?
C71 C70 C69 N4 -176.3(8) . . . . ?
C71 C70 C69 C74 0.3(13) . . . . ?
C30 C31 C26 C9 179.9(7) . . . . ?
C30 C31 C26 C27 0.1(12) . . . . ?
C30 C31 C32 C34 -54.0(13) . . . . ?
C30 C31 C32 C33 71.3(13) . . . . ?
C30 C29 C28 C27 -0.4(16) . . . . ?
C40 C41 C42 C43 -1.5(16) . . . . ?
C40 C39 C44 C45 179.5(10) . . . . ?
C40 C39 C44 C43 -0.7(11) . . . . ?
C150 C114 C113 C118 175.7(9) . . . . ?
C150 C114 C113 C112 -0.7(12) . . . . ?
C150 C114 C115 C116 -178.4(8) . . . . ?
C113 C118 C117 C116 -1.7(16) . . . . ?
C113 C118 C119 C120 -91.9(16) . . . . ?
C113 C118 C119 C121 141.6(13) . . . . ?
C113 C114 C150 C149 127.4(11) . . . . ?
C113 C114 C150 C152 -108.3(13) . . . . ?
C113 C114 C115 C116 1.1(12) . . . . ?
C113 C112 C111 C110 178.4(12) . . . . ?
C5 C6 C1 C2 -0.2(12) . . . . ?
C5 C6 C1 N1 179.9(7) . . . . ?
C5 C4 C3 C2 0.2(16) . . . . ?
C6 C5 C4 F1 -178.9(8) . . . . ?
C6 C5 C4 C3 0.3(15) . . . . ?
C39 C40 C57 C58 89.9(11) . . . . ?
C39 C40 C57 C62 -89.3(11) . . . . ?
C108 C107 C112 C113 -177.4(8) . . . . ?
C108 C107 C112 C111 1.5(13) . . . . ?
C9 C8 C13 C12 -0.1(9) . . . . ?
C9 C8 C13 C14 -179.1(6) . . . . ?
C9 C26 C27 C35 0.4(10) . . . . ?
C9 C26 C27 C28 179.2(7) . . . . ?
N2 C8 C13 C12 -179.9(6) . . . . ?
N2 C8 C13 C14 1.1(9) . . . . ?
N2 C8 C9 C26 -0.6(9) . . . . ?
N2 C8 C9 C10 179.6(6) . . . . ?
C70 C71 C72 F2 179.4(9) . . . . ?
C70 C71 C72 C73 0.1(17) . . . . ?
C70 C69 C74 C73 -0.1(14) . . . . ?
N4 C69 C74 C73 176.6(9) . . . . ?
C115 C114 C150 C149 -53.1(14) . . . . ?
C115 C114 C150 C152 71.1(13) . . . . ?
C115 C114 C113 C118 -3.7(13) . . . . ?
C115 C114 C113 C112 179.8(7) . . . . ?
C115 C116 C117 C118 -0.9(15) . . . . ?
C4 C5 C6 C1 -0.3(13) . . . . ?
C3 C2 C1 C6 0.7(12) . . . . ?
C3 C2 C1 N1 -179.4(7) . . . . ?
C20 C19 C14 C13 0.4(11) . . . . ?
C20 C19 C14 C15 -178.7(8) . . . . ?
C20 C19 C18 C17 179.8(9) . . . . ?
C62 C61 C60 C59 -2.2(19) . . . . ?
C79 C78 C77 C76 2.1(13) . . . . ?
C79 C78 C77 C94 -178.3(9) . . . . ?
C126 C127 C122 C108 176.8(6) . . . . ?
C126 C127 C122 C123 -2.2(10) . . . . ?
C126 C125 C124 C123 -3.7(14) . . . . ?
C88 C87 C86 C85 179.9(7) . . . . ?
C128 C127 C122 C108 -3.0(10) . . . . ?
C128 C127 C122 C123 178.1(7) . . . . ?
C69 C74 C73 C72 -0.2(15) . . . . ?
C1 C2 C3 C4 -0.7(13) . . . . ?
C27 C26 C9 C8 90.8(8) . . . . ?
C27 C26 C9 C10 -89.5(8) . . . . ?
C32 C31 C26 C9 1.8(11) . . . . ?
C32 C31 C26 C27 -178.0(8) . . . . ?
C32 C31 C30 C29 178.7(10) . . . . ?
C36 C35 C27 C26 -121.2(9) . . . . ?
C36 C35 C27 C28 60.0(11) . . . . ?
C42 C41 C40 C39 -0.4(15) . . . . ?
C42 C41 C40 C57 -179.0(9) . . . . ?
C42 C43 C44 C45 178.6(10) . . . . ?
C42 C43 C44 C39 -1.2(11) . . . . ?
C57 C58 C59 C60 1.2(16) . . . . ?
C57 C58 C66 C67 111.5(12) . . . . ?
C57 C58 C66 C68 -120.0(13) . . . . ?
C57 C40 C39 N3 2.2(13) . . . . ?
C57 C40 C39 C44 -179.9(8) . . . . ?
C57 C62 C63 C65 123.1(12) . . . . ?
C57 C62 C63 C64 -113.8(12) . . . . ?
C57 C62 C61 C60 -0.5(17) . . . . ?
C131 C123 C122 C108 4.2(10) . . . . ?
C131 C123 C122 C127 -176.9(6) . . . . ?
C131 C123 C124 C125 179.8(8) . . . . ?
C133 C131 C123 C122 -109.2(11) . . . . ?
C133 C131 C123 C124 71.4(12) . . . . ?
C80 C79 C78 C77 -1.6(15) . . . . ?
C15 C16 C17 C18 2.4(17) . . . . ?
C95 C94 C77 C76 -86.7(9) . . . . ?
C95 C94 C77 C78 93.8(9) . . . . ?
C95 C96 C97 C98 -0.1(13) . . . . ?
C111 C112 C113 C118 -79.5(13) . . . . ?
C111 C112 C113 C114 97.0(10) . . . . ?
C111 C110 C109 C108 1(2) . . . . ?
C63 C62 C57 C58 -177.2(9) . . . . ?
C63 C62 C57 C40 1.9(14) . . . . ?
C63 C62 C61 C60 -179.6(11) . . . . ?
C127 C126 C125 C124 4.1(13) . . . . ?
C130 C128 C127 C126 55.9(11) . . . . ?
C130 C128 C127 C122 -124.4(9) . . . . ?
C47 C48 C49 C50 -2(2) . . . . ?
C47 C46 C54 C56 -51(2) . . . . ?
C47 C46 C54 C55 78.3(19) . . . . ?
C47 C46 C54 C56A -85(7) . . . . ?
C47 C46 C54 C55A 136(7) . . . . ?
C122 C108 C109 C110 175.6(11) . . . . ?
C122 C123 C124 C125 0.3(12) . . . . ?
C59 C58 C57 C40 176.8(9) . . . . ?
C59 C58 C57 C62 -4.0(13) . . . . ?
C59 C58 C66 C67 -68.5(13) . . . . ?
C59 C58 C66 C68 60.0(15) . . . . ?
C37 C35 C27 C26 113.5(9) . . . . ?
C37 C35 C27 C28 -65.3(11) . . . . ?
C48 C47 C46 C45 0.7(18) . . . . ?
C48 C47 C46 C54 175.8(13) . . . . ?
C46 C45 C44 C39 -85.6(14) . . . . ?
C46 C45 C44 C43 94.6(13) . . . . ?
C46 C47 C48 C49 1(2) . . . . ?
C28 C29 C30 C31 -0.5(16) . . . . ?
C132 C131 C123 C122 130.1(9) . . . . ?
C132 C131 C123 C124 -49.4(11) . . . . ?
C129 C128 C127 C126 -69.2(10) . . . . ?
C129 C128 C127 C122 110.6(9) . . . . ?
C78 C79 C80 C81 0.2(16) . . . . ?
C117 C118 C113 C114 4.0(15) . . . . ?
C117 C118 C113 C112 -179.5(9) . . . . ?
C117 C118 C119 C120 89.2(15) . . . . ?
C117 C118 C119 C121 -37.3(18) . . . . ?
C94 C99 C100 C101 101.6(10) . . . . ?
C94 C99 C100 C102 -136.2(10) . . . . ?
C94 C99 C98 C97 1.5(12) . . . . ?
C94 C95 C103 C104 116.7(10) . . . . ?
C94 C95 C103 C105 -120.0(10) . . . . ?
C94 C95 C96 C97 1.1(12) . . . . ?
C17 C16 C15 C14 -1.3(16) . . . . ?
C17 C16 C15 C23 -175.7(10) . . . . ?
C109 C108 C122 C123 96.5(11) . . . . ?
C109 C108 C122 C127 -82.5(11) . . . . ?
C18 C19 C14 C13 -178.4(7) . . . . ?
C18 C19 C14 C15 2.5(12) . . . . ?
C18 C19 C20 C22 81.0(10) . . . . ?
C18 C19 C20 C21 -42.8(11) . . . . ?
C51 C50 C45 C46 179.0(13) . . . . ?
C51 C50 C45 C44 2(2) . . . . ?
C51 C50 C49 C48 -177.1(13) . . . . ?
C49 C50 C45 C46 1(2) . . . . ?
C49 C50 C45 C44 -176.3(12) . . . . ?
C49 C50 C51 C52 -65(3) . . . . ?
C49 C50 C51 C53 51(2) . . . . ?
C49 C50 C51 C52A -45(2) . . . . ?
C49 C50 C51 C53A 88.1(17) . . . . ?
C74 C73 C72 F2 -179.2(9) . . . . ?
C74 C73 C72 C71 0.2(18) . . . . ?
C61 C62 C57 C58 3.7(14) . . . . ?
C61 C62 C57 C40 -177.2(9) . . . . ?
C61 C62 C63 C65 -57.8(14) . . . . ?
C61 C62 C63 C64 65.2(15) . . . . ?
C103 C95 C94 C99 178.5(7) . . . . ?
C103 C95 C94 C77 -2.1(11) . . . . ?
C103 C95 C96 C97 -178.2(8) . . . . ?
C83 C82 C87 C86 -1.4(10) . . . . ?
C83 C82 C87 C88 178.4(7) . . . . ?
C83 C82 C81 C76 86.6(9) . . . . ?
C83 C82 C81 C80 -91.9(9) . . . . ?
C72 C71 C70 C69 -0.3(14) . . . . ?
C100 C99 C94 C95 -179.0(7) . . . . ?
C100 C99 C94 C77 1.6(10) . . . . ?
C100 C99 C98 C97 -179.9(8) . . . . ?
C44 C45 C46 C47 175.6(10) . . . . ?
C44 C45 C46 C54 0.2(19) . . . . ?
C66 C58 C57 C40 -3.2(12) . . . . ?
C66 C58 C57 C62 176.0(9) . . . . ?
C66 C58 C59 C60 -178.8(11) . . . . ?
C96 C95 C94 C99 -0.8(10) . . . . ?
C96 C95 C94 C77 178.6(7) . . . . ?
C96 C95 C103 C104 -64.0(11) . . . . ?
C96 C95 C103 C105 59.3(11) . . . . ?
C77 C76 C81 C82 -178.5(7) . . . . ?
C77 C76 C81 C80 0.1(12) . . . . ?
C125 C126 C127 C128 178.6(8) . . . . ?
C125 C126 C127 C122 -1.1(11) . . . . ?
C119 C118 C113 C114 -174.9(9) . . . . ?
C119 C118 C113 C112 1.6(15) . . . . ?
C119 C118 C117 C116 177.3(10) . . . . ?
C151 C143 C158 C156 0.0 . . . . ?
C143 C151 C134 C153 0.0 . . . . ?
C143 C151 C134 C144 178.3(10) . . . . ?
C143 C158 C156 C153 0.0 . . . . ?
C158 C156 C153 C134 0.0 . . . . ?
C156 C153 C134 C151 0.0 . . . . ?
C156 C153 C134 C144 -178.2(11) . . . . ?
C134 C151 C143 C158 0.0 . . . . ?
C98 C99 C94 C95 -0.5(10) . . . . ?
C98 C99 C94 C77 -179.9(7) . . . . ?
C98 C99 C100 C101 -76.9(11) . . . . ?
C98 C99 C100 C102 45.3(12) . . . . ?
C124 C123 C122 C108 -176.4(7) . . . . ?
C124 C123 C122 C127 2.6(11) . . . . ?
C146 C141 C148 C140 0.0 . . . . ?
C141 C146 C157 C147 0.0 . . . . ?
C141 C146 C157 C142 -162.2(13) . . . . ?
C141 C148 C140 C147 0.0 . . . . ?
C148 C140 C147 C157 0.0 . . . . ?
C140 C147 C157 C146 0.0 . . . . ?
C140 C147 C157 C142 160.0(15) . . . . ?
C157 C146 C141 C148 0.0 . . . . ?
C136 C154 C137 C139 0.0 . . . . ?
C154 C136 C135 C155 0.0 . . . . ?
C154 C137 C139 C155 0.0 . . . . ?
C137 C139 C155 C135 0.0 . . . . ?
C139 C155 C135 C136 0.0 . . . . ?
C135 C136 C154 C137 0.0 . . . . ?
C138 C136 C154 C137 176.4(18) . . . . ?
C138 C136 C135 C155 -176.7(16) . . . . ?

_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_renphf_phh
_database_code_depnum_ccdc_archive 'CCDC 2236803'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H24 Cl3 F N2 P Re'
_chemical_formula_sum            'C31 H24 Cl3 F N2 P Re'
_chemical_formula_weight         767.04
_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'
F F 0.0171 0.0103 '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'
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                   12.4219(9)
_cell_length_b                   11.5944(8)
_cell_length_c                   20.6804(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.880(3)
_cell_angle_gamma                90
_cell_volume                     2850.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9902
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.443
_exptl_absorpt_coefficient_mu    4.632
_exptl_absorpt_correction_T_max  0.2612
_exptl_absorpt_correction_T_min  0.2051
_exptl_absorpt_correction_type   Empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0832 before and 0.0497 after correction.
The Ratio of minimum to maximum transmission is 0.7852.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.788
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49900
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.137
_diffrn_reflns_theta_min         2.264
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean 10.42
_diffrn_detector_type            'PHOTON 100'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'Bruker D8 Venture Duo'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5934
_reflns_number_total             6252
_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       'APEX 3'
_computing_data_collection       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.529
_refine_diff_density_min         -1.208
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.141
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6252
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0268
_refine_ls_restrained_S_all      1.141
_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)+(0.0115P)²+12.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0571
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C19(H19), C21(H21), C16(H16), C39(H39), C18(H18), C22(H22),
 C20(H20), C34(H34), C12(H12), C40(H40), C13(H13), C33(H33), C25(H25), C24(H24),
  C27(H27), C38(H38), C28(H28), C26(H26), C32(H32), C30(H30), C36(H36),
 C31(H31), C37(H37)
;
_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 0.24929(2) 0.69055(2) 0.51695(2) 0.01198(4) Uani 1 1 d . . . . .
P1 P 0.25143(7) 0.74845(7) 0.63145(4) 0.01138(16) Uani 1 1 d . . . . .
F1 F 0.4510(2) 0.1214(2) 0.61664(13) 0.0317(6) Uani 1 1 d . . . . .
N1 N 0.5155(2) 0.7221(3) 0.55231(15) 0.0149(6) Uani 1 1 d . . . . .
C1 C 0.4180(3) 0.7128(3) 0.53867(17) 0.0141(7) Uani 1 1 d . . . . .
C35 C 0.1825(3) 0.8825(3) 0.64426(18) 0.0144(7) Uani 1 1 d . . . . .
C29 C 0.1941(3) 0.6399(3) 0.67641(18) 0.0140(7) Uani 1 1 d . . . . .
C15 C 0.2913(3) 0.2402(3) 0.58035(19) 0.0205(8) Uani 1 1 d . . . . .
H15 H 0.243432 0.175243 0.577156 0.025 Uiso 1 1 calc R U . . .
C14 C 0.4068(3) 0.2282(3) 0.60281(19) 0.0199(8) Uani 1 1 d . . . . .
C19 C 0.8122(3) 0.6397(3) 0.60635(19) 0.0203(8) Uani 1 1 d . . . . .
H19 H 0.857000 0.572181 0.618002 0.024 Uiso 1 1 calc R U . . .
C21 C 0.7983(3) 0.8454(3) 0.59025(19) 0.0197(7) Uani 1 1 d . . . . .
H21 H 0.833798 0.918107 0.590799 0.024 Uiso 1 1 calc R U . . .
C16 C 0.2473(3) 0.3487(3) 0.56265(18) 0.0179(7) Uani 1 1 d . . . . .
H16 H 0.168167 0.359195 0.546602 0.021 Uiso 1 1 calc R U . . .
C39 C 0.0416(3) 1.0304(3) 0.6043(2) 0.0196(7) Uani 1 1 d . . . . .
H39 H -0.017900 1.062468 0.569062 0.023 Uiso 1 1 calc R U . . .
C11 C 0.3193(3) 0.4433(3) 0.56834(17) 0.0130(6) Uani 1 1 d . . . . .
C18 C 0.6965(3) 0.6313(3) 0.58787(18) 0.0168(7) Uani 1 1 d . . . . .
H18 H 0.661189 0.558329 0.586800 0.020 Uiso 1 1 calc R U . . .
C22 C 0.6818(3) 0.8390(3) 0.57175(18) 0.0174(7) Uani 1 1 d . . . . .
H22 H 0.636884 0.906446 0.560024 0.021 Uiso 1 1 calc R U . . .
C20 C 0.8635(3) 0.7467(3) 0.60800(19) 0.0195(7) Uani 1 1 d . . . . .
H20 H 0.943256 0.752310 0.621262 0.023 Uiso 1 1 calc R U . . .
C17 C 0.6326(3) 0.7306(3) 0.57088(17) 0.0148(7) Uani 1 1 d . . . . .
C34 C 0.1211(3) 0.5542(3) 0.64185(18) 0.0152(7) Uani 1 1 d . . . . .
H34 H 0.101790 0.550212 0.593956 0.018 Uiso 1 1 calc R U . . .
C12 C 0.4361(3) 0.4289(3) 0.59388(18) 0.0176(7) Uani 1 1 d . . . . .
H12 H 0.484702 0.493752 0.599606 0.021 Uiso 1 1 calc R U . . .
C40 C 0.0935(3) 0.9290(3) 0.59282(18) 0.0163(7) Uani 1 1 d . . . . .
H40 H 0.068620 0.891601 0.550201 0.020 Uiso 1 1 calc R U . . .
C13 C 0.4802(3) 0.3199(3) 0.61065(19) 0.0203(7) Uani 1 1 d . . . . .
H13 H 0.559180 0.308296 0.627184 0.024 Uiso 1 1 calc R U . . .
C33 C 0.0766(3) 0.4744(3) 0.67732(19) 0.0175(7) Uani 1 1 d . . . . .
H33 H 0.027712 0.415470 0.653711 0.021 Uiso 1 1 calc R U . . .
C23 C 0.3974(3) 0.7665(3) 0.68118(17) 0.0131(6) Uani 1 1 d . . . . .
C25 C 0.5674(3) 0.8799(3) 0.7078(2) 0.0222(8) Uani 1 1 d . . . . .
H25 H 0.604141 0.951376 0.706505 0.027 Uiso 1 1 calc R U . . .
C24 C 0.4522(3) 0.8712(3) 0.67937(19) 0.0181(7) Uani 1 1 d . . . . .
H24 H 0.410204 0.936594 0.658530 0.022 Uiso 1 1 calc R U . . .
C27 C 0.5759(3) 0.6804(4) 0.73957(19) 0.0223(8) Uani 1 1 d . . . . .
H27 H 0.618443 0.615057 0.760040 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0759(3) 1.0845(3) 0.6662(2) 0.0206(8) Uani 1 1 d . . . . .
H38 H 0.040841 1.154230 0.673363 0.025 Uiso 1 1 calc R U . . .
C28 C 0.4605(3) 0.6706(3) 0.71117(18) 0.0170(7) Uani 1 1 d . . . . .
H28 H 0.424313 0.598657 0.712094 0.020 Uiso 1 1 calc R U . . .
C26 C 0.6296(3) 0.7847(4) 0.73833(19) 0.0227(8) Uani 1 1 d . . . . .
H26 H 0.708588 0.791168 0.758224 0.027 Uiso 1 1 calc R U . . .
C32 C 0.1036(3) 0.4810(3) 0.74718(19) 0.0196(7) Uani 1 1 d . . . . .
H32 H 0.073758 0.425947 0.771358 0.024 Uiso 1 1 calc R U . . .
C30 C 0.2194(3) 0.6465(3) 0.74698(18) 0.0183(7) Uani 1 1 d . . . . .
H30 H 0.267980 0.705486 0.770887 0.022 Uiso 1 1 calc R U . . .
C36 C 0.2147(3) 0.9365(3) 0.70712(19) 0.0197(7) Uani 1 1 d . . . . .
H36 H 0.273386 0.904292 0.742771 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1741(3) 0.5676(4) 0.78190(19) 0.0213(8) Uani 1 1 d . . . . .
H31 H 0.191178 0.572732 0.829660 0.026 Uiso 1 1 calc R U . . .
C37 C 0.1615(3) 1.0371(3) 0.7182(2) 0.0219(8) Uani 1 1 d . . . . .
H37 H 0.183939 1.073326 0.761203 0.026 Uiso 1 1 calc R U . . .
Cl2 Cl 0.04814(7) 0.69602(8) 0.48092(4) 0.01715(16) Uani 1 1 d . . . . .
Cl1 Cl 0.26295(7) 0.89458(7) 0.49854(4) 0.01726(17) Uani 1 1 d . . . . .
Cl3 Cl 0.23416(7) 0.66512(8) 0.39823(4) 0.01826(17) Uani 1 1 d . . . . .
N10 N 0.2761(2) 0.5494(2) 0.54399(14) 0.0133(6) Uani 1 1 d . . . . .


_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 P1 2.4539(9) . ?
Re1 C1 2.028(4) . ?
Re1 Cl2 2.3920(8) . ?
Re1 Cl1 2.4099(8) . ?
Re1 Cl3 2.4254(9) . ?
Re1 N10 1.731(3) . ?
P1 C35 1.830(4) . ?
P1 C29 1.828(4) . ?
P1 C23 1.818(3) . ?
F1 C14 1.351(4) . ?
N1 C1 1.165(5) . ?
N1 C17 1.397(4) . ?
C35 C40 1.401(5) . ?
C35 C36 1.393(5) . ?
C29 C34 1.394(5) . ?
C29 C30 1.403(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.380(6) . ?
C15 C16 1.378(5) . ?
C14 C13 1.379(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.379(5) . ?
C19 C20 1.391(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(5) . ?
C21 C20 1.389(5) . ?
C16 H16 0.9500 . ?
C16 C11 1.399(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.393(5) . ?
C39 C38 1.378(6) . ?
C11 C12 1.403(5) . ?
C11 N10 1.377(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.385(5) . ?
C22 H22 0.9500 . ?
C22 C17 1.396(5) . ?
C20 H20 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(5) . ?
C40 H40 0.9500 . ?
C13 H13 0.9500 . ?
C33 H33 0.9500 . ?
C33 C32 1.387(5) . ?
C23 C24 1.397(5) . ?
C23 C28 1.398(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.384(5) . ?
C25 C26 1.389(6) . ?
C24 H24 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.387(5) . ?
C27 C26 1.386(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.387(6) . ?
C28 H28 0.9500 . ?
C26 H26 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.388(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.392(5) . ?
C31 H31 0.9500 . ?
C37 H37 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
C1 Re1 P1 91.75(10) . . ?
C1 Re1 Cl2 169.85(10) . . ?
C1 Re1 Cl1 78.14(10) . . ?
C1 Re1 Cl3 90.63(10) . . ?
Cl2 Re1 P1 90.63(3) . . ?
Cl2 Re1 Cl1 92.28(3) . . ?
Cl2 Re1 Cl3 85.47(3) . . ?
Cl1 Re1 P1 84.40(3) . . ?
Cl1 Re1 Cl3 87.00(3) . . ?
Cl3 Re1 P1 170.41(3) . . ?
N10 Re1 P1 89.99(9) . . ?
N10 Re1 C1 87.68(13) . . ?
N10 Re1 Cl2 102.19(10) . . ?
N10 Re1 Cl1 164.55(10) . . ?
N10 Re1 Cl3 99.39(10) . . ?
C35 P1 Re1 119.83(12) . . ?
C29 P1 Re1 113.94(12) . . ?
C29 P1 C35 104.09(16) . . ?
C23 P1 Re1 107.88(11) . . ?
C23 P1 C35 104.59(16) . . ?
C23 P1 C29 105.26(16) . . ?
C1 N1 C17 177.7(4) . . ?
N1 C1 Re1 177.7(3) . . ?
C40 C35 P1 121.1(3) . . ?
C36 C35 P1 119.8(3) . . ?
C36 C35 C40 119.0(3) . . ?
C34 C29 P1 121.4(3) . . ?
C34 C29 C30 119.2(3) . . ?
C30 C29 P1 119.3(3) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C14 118.3(3) . . ?
F1 C14 C15 118.8(4) . . ?
F1 C14 C13 117.8(4) . . ?
C13 C14 C15 123.3(4) . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 H19 119.9 . . ?
C22 C21 H21 119.6 . . ?
C22 C21 C20 120.7(3) . . ?
C20 C21 H21 119.6 . . ?
C15 C16 H16 120.0 . . ?
C15 C16 C11 119.9(3) . . ?
C11 C16 H16 120.0 . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.6(4) . . ?
C16 C11 C12 120.3(3) . . ?
N10 C11 C16 119.8(3) . . ?
N10 C11 C12 119.7(3) . . ?
C19 C18 H18 120.5 . . ?
C19 C18 C17 119.1(3) . . ?
C17 C18 H18 120.5 . . ?
C21 C22 H22 121.0 . . ?
C21 C22 C17 118.0(3) . . ?
C17 C22 H22 121.0 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C18 C17 N1 119.1(3) . . ?
C18 C17 C22 121.9(3) . . ?
C22 C17 N1 119.0(3) . . ?
C29 C34 H34 119.9 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 119.9 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C35 C40 H40 120.1 . . ?
C39 C40 C35 119.9(3) . . ?
C39 C40 H40 120.1 . . ?
C14 C13 C12 118.4(3) . . ?
C14 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C24 C23 P1 119.9(3) . . ?
C24 C23 C28 119.2(3) . . ?
C28 C23 P1 119.9(3) . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C26 120.3(4) . . ?
C26 C25 H25 119.8 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(4) . . ?
C39 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C37 C38 H38 120.0 . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(3) . . ?
C27 C28 H28 120.0 . . ?
C25 C26 H26 120.2 . . ?
C27 C26 C25 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C33 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C31 C32 H32 119.9 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(4) . . ?
C37 C36 H36 119.7 . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0(3) . . ?
C30 C31 H31 120.0 . . ?
C38 C37 C36 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C11 N10 Re1 168.7(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 P1 C35 C40 25.7(3) . . . . ?
Re1 P1 C35 C36 -157.6(2) . . . . ?
Re1 P1 C29 C34 -21.7(3) . . . . ?
Re1 P1 C29 C30 161.6(2) . . . . ?
Re1 P1 C23 C24 85.0(3) . . . . ?
Re1 P1 C23 C28 -83.4(3) . . . . ?
P1 Re1 N10 C11 -89.4(13) . . . . ?
P1 C35 C40 C39 179.2(3) . . . . ?
P1 C35 C36 C37 -178.7(3) . . . . ?
P1 C29 C34 C33 -178.4(3) . . . . ?
P1 C29 C30 C31 177.9(3) . . . . ?
P1 C23 C24 C25 -169.3(3) . . . . ?
P1 C23 C28 C27 169.4(3) . . . . ?
F1 C14 C13 C12 177.2(3) . . . . ?
C1 Re1 N10 C11 2.4(13) . . . . ?
C35 P1 C29 C34 110.5(3) . . . . ?
C35 P1 C29 C30 -66.1(3) . . . . ?
C35 P1 C23 C24 -43.7(3) . . . . ?
C35 P1 C23 C28 148.0(3) . . . . ?
C35 C36 C37 C38 -0.1(6) . . . . ?
C29 P1 C35 C40 -103.1(3) . . . . ?
C29 P1 C35 C36 73.6(3) . . . . ?
C29 P1 C23 C24 -153.0(3) . . . . ?
C29 P1 C23 C28 38.6(3) . . . . ?
C29 C34 C33 C32 0.8(5) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C15 C14 C13 C12 -1.4(6) . . . . ?
C15 C16 C11 C12 -1.9(5) . . . . ?
C15 C16 C11 N10 173.1(3) . . . . ?
C14 C15 C16 C11 -0.6(5) . . . . ?
C19 C18 C17 N1 -179.9(3) . . . . ?
C19 C18 C17 C22 0.2(5) . . . . ?
C21 C22 C17 N1 -179.9(3) . . . . ?
C21 C22 C17 C18 0.1(5) . . . . ?
C16 C15 C14 F1 -176.3(3) . . . . ?
C16 C15 C14 C13 2.3(6) . . . . ?
C16 C11 C12 C13 2.8(5) . . . . ?
C16 C11 N10 Re1 -172.4(11) . . . . ?
C39 C38 C37 C36 1.6(6) . . . . ?
C11 C12 C13 C14 -1.2(5) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C22 C21 C20 C19 1.0(6) . . . . ?
C20 C19 C18 C17 0.2(5) . . . . ?
C20 C21 C22 C17 -0.6(5) . . . . ?
C34 C29 C30 C31 1.2(5) . . . . ?
C34 C33 C32 C31 0.7(5) . . . . ?
C12 C11 N10 Re1 2.6(15) . . . . ?
C40 C35 C36 C37 -1.9(5) . . . . ?
C40 C39 C38 C37 -1.0(6) . . . . ?
C33 C32 C31 C30 -1.3(6) . . . . ?
C23 P1 C35 C40 146.7(3) . . . . ?
C23 P1 C35 C36 -36.6(3) . . . . ?
C23 P1 C29 C34 -139.7(3) . . . . ?
C23 P1 C29 C30 43.7(3) . . . . ?
C24 C23 C28 C27 1.0(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C38 C39 C40 C35 -1.0(5) . . . . ?
C28 C23 C24 C25 -0.9(5) . . . . ?
C28 C27 C26 C25 -0.6(6) . . . . ?
C26 C25 C24 C23 0.1(6) . . . . ?
C26 C27 C28 C23 -0.2(6) . . . . ?
C30 C29 C34 C33 -1.7(5) . . . . ?
C36 C35 C40 C39 2.4(5) . . . . ?
Cl2 Re1 N10 C11 -180(100) . . . . ?
Cl1 Re1 N10 C11 -20.9(15) . . . . ?
Cl3 Re1 N10 C11 92.7(13) . . . . ?
N10 C11 C12 C13 -172.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT971_renphf_phh          
;
PROBLEM: PLAT971_ALERT_2_B Check Calcd Resid. Dens. 1.01Ang From Cl1,
RESPONSE: The strong absorption effects could only be 
partially treated by the absorption correction
;
####################################################################### 
# 
# 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_ReNPhF_mes
_database_code_depnum_ccdc_archive 'CCDC 2236805'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-01-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_audit_contact_author            ?
_audit_contact_letter            
;

;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H30 Cl3 F N2 P Re'
_chemical_formula_sum            'C34 H30 Cl3 F N2 P Re'
_chemical_formula_weight         809.12
_chemical_absolute_configuration rmad
_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'
F F 0.0171 0.0103 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+z

_cell_length_a                   9.6268(7)
_cell_length_b                   20.7312(10)
_cell_length_c                   16.4187(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.002(5)
_cell_angle_gamma                90
_cell_volume                     3227.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19515
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.54
_cell_measurement_theta_min      3.31
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.363
_exptl_absorpt_coefficient_mu    4.096
_exptl_absorpt_correction_T_max  0.6846
_exptl_absorpt_correction_T_min  0.4259
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 18 -15 0.0679
-17 -10 20 0.0590
-14 -5 -1 0.2213
3 -26 -5 0.0508
-3 18 1 0.0524
8 -17 6 0.0845
2 4 -13 0.1591
3 25 10 0.1300

_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            18114
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.318
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
 146 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           35
_diffrn_source_power             1.75
_diffrn_source_voltage           50
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4822
_reflns_number_total             6313
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         6313
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0271
_refine_ls_restrained_S_all      0.919
_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)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0470
_refine_ls_wR_factor_ref         0.0501
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C31(H31), C43(H43), C37(H37), C21(H21), C29(H29), C19(H19), C30(H30),
 C27(H27), C42(H42), C33(H33), C15(H15), C34(H34), C12(H12), C39(H39), C41(H41),
  C16(H16), C36(H36), C35(H35), C40(H40), C28(H28), C13(H13)
1.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.89062(2) 0.71485(2) 0.66440(2) 0.02754(5) Uani 1 1 d . . . . .
P1 P 0.74821(10) 0.62301(5) 0.60196(5) 0.0273(2) Uani 1 1 d . . . . .
Cl1 Cl 0.78922(11) 0.69207(5) 0.78459(5) 0.0374(2) Uani 1 1 d . . . . .
Cl3 Cl 1.03608(11) 0.79630(5) 0.74519(6) 0.0423(2) Uani 1 1 d . . . . .
Cl2 Cl 1.08395(10) 0.64183(5) 0.70561(6) 0.0374(2) Uani 1 1 d . . . . .
N10 N 0.9268(3) 0.74172(15) 0.57173(18) 0.0299(7) Uani 1 1 d . . . . .
F1 F 0.9659(3) 0.88746(14) 0.30027(15) 0.0651(8) Uani 1 1 d . . . . .
N2 N 0.6278(4) 0.80983(16) 0.6274(2) 0.0356(8) Uani 1 1 d . . . . .
C26 C 0.8172(4) 0.58379(19) 0.5176(2) 0.0327(9) Uani 1 1 d . . . . .
C1 C 0.7222(4) 0.77524(19) 0.6431(2) 0.0341(9) Uani 1 1 d . . . . .
C31 C 0.9451(4) 0.6017(2) 0.4958(2) 0.0369(9) Uani 1 1 d . . . . .
H31 H 1.000121 0.634836 0.525650 0.044 Uiso 1 1 calc R U . . .
C32 C 0.5722(4) 0.64876(18) 0.5551(2) 0.0283(8) Uani 1 1 d . . . . .
C11 C 0.9385(4) 0.77700(18) 0.5006(2) 0.0312(8) Uani 1 1 d . . . . .
C43 C 0.8204(4) 0.53966(19) 0.7380(2) 0.0362(9) Uani 1 1 d . . . . .
H43 H 0.904646 0.564213 0.750929 0.043 Uiso 1 1 calc R U . . .
C38 C 0.7186(4) 0.55673(18) 0.6703(2) 0.0317(8) Uani 1 1 d . . . . .
C37 C 0.4746(4) 0.6646(2) 0.6057(2) 0.0370(9) Uani 1 1 d . . . . .
H37 H 0.498886 0.658478 0.663809 0.044 Uiso 1 1 calc R U . . .
C17 C 0.5133(4) 0.85275(19) 0.6172(3) 0.0375(9) Uani 1 1 d . . . . .
C21 C 0.3304(5) 0.9043(2) 0.6726(3) 0.0546(12) Uani 1 1 d . . . . .
H21 H 0.276777 0.909497 0.715604 0.066 Uiso 1 1 calc R U . . .
C29 C 0.9142(5) 0.5233(2) 0.3871(3) 0.0481(12) Uani 1 1 d . . . . .
H29 H 0.946295 0.503087 0.341899 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3755(5) 0.9336(2) 0.5401(3) 0.0531(12) Uani 1 1 d . . . . .
H19 H 0.354081 0.959844 0.492059 0.064 Uiso 1 1 calc R U . . .
C30 C 0.9927(5) 0.5711(2) 0.4303(2) 0.0438(11) Uani 1 1 d . . . . .
H30 H 1.080006 0.583560 0.415460 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7406(4) 0.5345(2) 0.4739(3) 0.0446(11) Uani 1 1 d . . . . .
H27 H 0.653843 0.521278 0.488728 0.053 Uiso 1 1 calc R U . . .
C18 C 0.4832(4) 0.8881(2) 0.5443(3) 0.0412(10) Uani 1 1 d . . . . .
C42 C 0.7993(5) 0.4870(2) 0.7864(3) 0.0464(11) Uani 1 1 d . . . . .
H42 H 0.869495 0.475669 0.832275 0.056 Uiso 1 1 calc R U . . .
C33 C 0.5331(4) 0.6589(2) 0.4706(2) 0.0347(9) Uani 1 1 d . . . . .
H33 H 0.597799 0.648930 0.434884 0.042 Uiso 1 1 calc R U . . .
C15 C 0.8492(5) 0.8067(2) 0.3611(2) 0.0466(11) Uani 1 1 d . . . . .
H15 H 0.782745 0.802412 0.311356 0.056 Uiso 1 1 calc R U . . .
C34 C 0.4021(5) 0.6833(2) 0.4376(3) 0.0437(11) Uani 1 1 d . . . . .
H34 H 0.376946 0.689643 0.379602 0.052 Uiso 1 1 calc R U . . .
C20 C 0.2989(5) 0.9420(2) 0.6029(3) 0.0554(13) Uani 1 1 d . . . . .
C12 C 1.0475(5) 0.8207(2) 0.5044(2) 0.0414(10) Uani 1 1 d . . . . .
H12 H 1.115030 0.825509 0.553659 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4381(5) 0.8590(2) 0.6820(3) 0.0471(11) Uani 1 1 d . . . . .
C39 C 0.5961(5) 0.5202(2) 0.6534(3) 0.0437(11) Uani 1 1 d . . . . .
H39 H 0.525027 0.531471 0.607881 0.052 Uiso 1 1 calc R U . . .
C41 C 0.6778(5) 0.4512(2) 0.7687(3) 0.0507(12) Uani 1 1 d . . . . .
H41 H 0.664153 0.415203 0.802294 0.061 Uiso 1 1 calc R U . . .
C14 C 0.9569(5) 0.8500(2) 0.3666(2) 0.0441(11) Uani 1 1 d . . . . .
C16 C 0.8388(5) 0.7695(2) 0.4287(2) 0.0426(11) Uani 1 1 d . . . . .
H16 H 0.764725 0.738899 0.426601 0.051 Uiso 1 1 calc R U . . .
C36 C 0.3431(5) 0.6891(2) 0.5727(3) 0.0459(11) Uani 1 1 d . . . . .
H36 H 0.277531 0.699401 0.607805 0.055 Uiso 1 1 calc R U . . .
C35 C 0.3080(5) 0.6983(2) 0.4888(3) 0.0482(12) Uani 1 1 d . . . . .
H35 H 0.217892 0.715146 0.465939 0.058 Uiso 1 1 calc R U . . .
C40 C 0.5761(6) 0.4674(2) 0.7023(3) 0.0557(13) Uani 1 1 d . . . . .
H40 H 0.492263 0.442497 0.689864 0.067 Uiso 1 1 calc R U . . .
C28 C 0.7882(5) 0.5042(2) 0.4092(3) 0.0531(13) Uani 1 1 d . . . . .
H28 H 0.734607 0.470359 0.379886 0.064 Uiso 1 1 calc R U . . .
C13 C 1.0567(5) 0.8573(2) 0.4355(3) 0.0491(11) Uani 1 1 d . . . . .
H13 H 1.131618 0.887239 0.436190 0.059 Uiso 1 1 calc R U . . .
C25 C 0.4768(7) 0.8190(3) 0.7582(3) 0.0708(16) Uani 1 1 d . . . . .
H25A H 0.480281 0.773478 0.742819 0.106 Uiso 1 1 calc R U . . .
H25B H 0.406115 0.824962 0.793922 0.106 Uiso 1 1 calc R U . . .
H25C H 0.569500 0.832457 0.787967 0.106 Uiso 1 1 calc R U . . .
C23 C 0.5615(6) 0.8772(3) 0.4739(3) 0.0593(13) Uani 1 1 d . . . . .
H23A H 0.662627 0.884079 0.493154 0.089 Uiso 1 1 calc R U . . .
H23B H 0.527376 0.907468 0.429089 0.089 Uiso 1 1 calc R U . . .
H23C H 0.545724 0.832864 0.453645 0.089 Uiso 1 1 calc R U . . .
C24 C 0.1819(6) 0.9921(3) 0.5962(5) 0.090(2) Uani 1 1 d . . . . .
H24A H 0.093482 0.971007 0.602870 0.135 Uiso 1 1 calc R U . . .
H24B H 0.170054 1.012913 0.541779 0.135 Uiso 1 1 calc R U . . .
H24C H 0.206705 1.024705 0.639484 0.135 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 P1 2.4631(10) . ?
Re1 Cl1 2.3957(10) . ?
Re1 Cl3 2.4345(9) . ?
Re1 Cl2 2.4034(10) . ?
Re1 N10 1.712(3) . ?
Re1 C1 2.030(4) . ?
P1 C26 1.828(4) . ?
P1 C32 1.815(4) . ?
P1 C38 1.828(4) . ?
N10 C11 1.399(5) . ?
F1 C14 1.352(5) . ?
N2 C1 1.151(5) . ?
N2 C17 1.404(5) . ?
C26 C31 1.391(6) . ?
C26 C27 1.386(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(6) . ?
C32 C37 1.397(5) . ?
C32 C33 1.390(5) . ?
C11 C12 1.381(6) . ?
C11 C16 1.395(5) . ?
C43 H43 0.9500 . ?
C43 C38 1.394(5) . ?
C43 C42 1.386(6) . ?
C38 C39 1.388(6) . ?
C37 H37 0.9500 . ?
C37 C36 1.384(6) . ?
C17 C18 1.390(6) . ?
C17 C22 1.393(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.376(7) . ?
C21 C22 1.388(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.368(6) . ?
C29 C28 1.383(7) . ?
C19 H19 0.9500 . ?
C19 C18 1.395(6) . ?
C19 C20 1.379(7) . ?
C30 H30 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.378(6) . ?
C18 C23 1.503(7) . ?
C42 H42 0.9500 . ?
C42 C41 1.374(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.379(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.363(7) . ?
C15 C16 1.370(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(6) . ?
C20 C24 1.522(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C22 C25 1.493(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.392(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.374(6) . ?
C14 C13 1.360(6) . ?
C16 H16 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.374(6) . ?
C35 H35 0.9500 . ?
C40 H40 0.9500 . ?
C28 H28 0.9500 . ?
C13 H13 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 P1 85.04(3) . . ?
Cl1 Re1 Cl3 88.05(4) . . ?
Cl1 Re1 Cl2 92.88(4) . . ?
Cl3 Re1 P1 171.42(3) . . ?
Cl2 Re1 P1 88.75(3) . . ?
Cl2 Re1 Cl3 86.53(4) . . ?
N10 Re1 P1 93.78(10) . . ?
N10 Re1 Cl1 166.20(11) . . ?
N10 Re1 Cl3 94.13(10) . . ?
N10 Re1 Cl2 100.85(11) . . ?
N10 Re1 C1 85.72(14) . . ?
C1 Re1 P1 92.00(11) . . ?
C1 Re1 Cl1 80.58(11) . . ?
C1 Re1 Cl3 91.88(10) . . ?
C1 Re1 Cl2 173.33(11) . . ?
C26 P1 Re1 114.21(14) . . ?
C32 P1 Re1 111.11(12) . . ?
C32 P1 C26 104.20(16) . . ?
C32 P1 C38 104.31(18) . . ?
C38 P1 Re1 117.43(11) . . ?
C38 P1 C26 104.29(18) . . ?
C11 N10 Re1 166.0(3) . . ?
C1 N2 C17 174.1(4) . . ?
C31 C26 P1 122.0(3) . . ?
C27 C26 P1 119.3(3) . . ?
C27 C26 C31 118.6(4) . . ?
N2 C1 Re1 176.9(3) . . ?
C26 C31 H31 119.9 . . ?
C26 C31 C30 120.1(4) . . ?
C30 C31 H31 119.9 . . ?
C37 C32 P1 119.5(3) . . ?
C33 C32 P1 122.6(3) . . ?
C33 C32 C37 117.7(3) . . ?
C12 C11 N10 118.4(3) . . ?
C12 C11 C16 121.2(4) . . ?
C16 C11 N10 120.3(4) . . ?
C38 C43 H43 119.8 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C38 120.3(4) . . ?
C43 C38 P1 121.1(3) . . ?
C39 C38 P1 120.3(3) . . ?
C39 C38 C43 118.5(4) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 C32 121.1(4) . . ?
C36 C37 H37 119.4 . . ?
C18 C17 N2 118.6(4) . . ?
C18 C17 C22 123.4(4) . . ?
C22 C17 N2 118.0(4) . . ?
C20 C21 H21 119.0 . . ?
C20 C21 C22 122.0(5) . . ?
C22 C21 H21 119.0 . . ?
C30 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C28 C29 H29 119.9 . . ?
C18 C19 H19 118.7 . . ?
C20 C19 H19 118.7 . . ?
C20 C19 C18 122.5(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.2(4) . . ?
C29 C30 H30 119.9 . . ?
C26 C27 H27 119.4 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C17 C18 C19 116.2(4) . . ?
C17 C18 C23 121.7(4) . . ?
C19 C18 C23 122.1(4) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 C43 120.6(4) . . ?
C41 C42 H42 119.7 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.6(4) . . ?
C16 C15 H15 120.7 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C21 C20 C19 118.8(4) . . ?
C21 C20 C24 120.1(5) . . ?
C19 C20 C24 121.1(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.7(4) . . ?
C13 C12 H12 120.6 . . ?
C17 C22 C25 120.1(4) . . ?
C21 C22 C17 117.1(4) . . ?
C21 C22 C25 122.8(5) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.7(4) . . ?
C40 C39 H39 119.6 . . ?
C42 C41 H41 120.1 . . ?
C42 C41 C40 119.9(4) . . ?
C40 C41 H41 120.1 . . ?
F1 C14 C15 118.6(4) . . ?
F1 C14 C13 118.1(4) . . ?
C13 C14 C15 123.2(4) . . ?
C11 C16 H16 120.5 . . ?
C15 C16 C11 119.1(4) . . ?
C15 C16 H16 120.5 . . ?
C37 C36 H36 120.2 . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36 120.2 . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.6(4) . . ?
C36 C35 H35 119.7 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(4) . . ?
C41 C40 H40 120.0 . . ?
C29 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 H28 120.2 . . ?
C12 C13 H13 120.5 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C23 H23A 109.5 . . ?
C18 C23 H23B 109.5 . . ?
C18 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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 P1 C26 C31 4.8(4) . . . . ?
Re1 P1 C26 C27 -175.5(3) . . . . ?
Re1 P1 C32 C37 -74.1(3) . . . . ?
Re1 P1 C32 C33 100.2(3) . . . . ?
Re1 P1 C38 C43 -33.0(4) . . . . ?
Re1 P1 C38 C39 150.1(3) . . . . ?
Re1 N10 C11 C12 85.0(12) . . . . ?
Re1 N10 C11 C16 -92.7(11) . . . . ?
P1 Re1 N10 C11 117.7(11) . . . . ?
P1 C26 C31 C30 -179.1(3) . . . . ?
P1 C26 C27 C28 179.2(4) . . . . ?
P1 C32 C37 C36 175.1(3) . . . . ?
P1 C32 C33 C34 -174.9(3) . . . . ?
P1 C38 C39 C40 176.3(4) . . . . ?
Cl1 Re1 N10 C11 33.1(14) . . . . ?
Cl3 Re1 N10 C11 -65.6(11) . . . . ?
Cl2 Re1 N10 C11 -152.8(11) . . . . ?
N10 C11 C12 C13 -177.7(4) . . . . ?
N10 C11 C16 C15 177.1(4) . . . . ?
F1 C14 C13 C12 178.5(4) . . . . ?
N2 C17 C18 C19 -175.1(4) . . . . ?
N2 C17 C18 C23 5.5(6) . . . . ?
N2 C17 C22 C21 176.4(4) . . . . ?
N2 C17 C22 C25 -2.1(6) . . . . ?
C26 P1 C32 C37 162.5(3) . . . . ?
C26 P1 C32 C33 -23.2(4) . . . . ?
C26 P1 C38 C43 94.5(3) . . . . ?
C26 P1 C38 C39 -82.4(4) . . . . ?
C26 C31 C30 C29 -0.2(6) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C1 Re1 N10 C11 26.0(11) . . . . ?
C31 C26 C27 C28 -1.0(6) . . . . ?
C32 P1 C26 C31 126.2(3) . . . . ?
C32 P1 C26 C27 -54.1(4) . . . . ?
C32 P1 C38 C43 -156.4(3) . . . . ?
C32 P1 C38 C39 26.7(4) . . . . ?
C32 C37 C36 C35 -0.3(7) . . . . ?
C32 C33 C34 C35 0.4(7) . . . . ?
C11 C12 C13 C14 1.1(7) . . . . ?
C43 C38 C39 C40 -0.7(7) . . . . ?
C43 C42 C41 C40 0.1(8) . . . . ?
C38 P1 C26 C31 -124.7(3) . . . . ?
C38 P1 C26 C27 55.1(4) . . . . ?
C38 P1 C32 C37 53.4(3) . . . . ?
C38 P1 C32 C33 -132.4(3) . . . . ?
C38 C43 C42 C41 -0.3(7) . . . . ?
C38 C39 C40 C41 0.6(8) . . . . ?
C37 C32 C33 C34 -0.6(6) . . . . ?
C37 C36 C35 C34 0.2(7) . . . . ?
C30 C29 C28 C27 1.2(7) . . . . ?
C27 C26 C31 C30 1.2(6) . . . . ?
C18 C17 C22 C21 -1.7(7) . . . . ?
C18 C17 C22 C25 179.8(4) . . . . ?
C18 C19 C20 C21 0.4(7) . . . . ?
C18 C19 C20 C24 -179.9(5) . . . . ?
C42 C43 C38 P1 -176.4(3) . . . . ?
C42 C43 C38 C39 0.5(6) . . . . ?
C42 C41 C40 C39 -0.3(8) . . . . ?
C33 C32 C37 C36 0.5(6) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C15 C14 C13 C12 -1.9(7) . . . . ?
C20 C21 C22 C17 -0.4(7) . . . . ?
C20 C21 C22 C25 178.1(5) . . . . ?
C20 C19 C18 C17 -2.3(7) . . . . ?
C20 C19 C18 C23 177.1(5) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
C22 C17 C18 C19 3.0(6) . . . . ?
C22 C17 C18 C23 -176.4(4) . . . . ?
C22 C21 C20 C19 1.1(7) . . . . ?
C22 C21 C20 C24 -178.7(5) . . . . ?
C14 C15 C16 C11 -0.1(7) . . . . ?
C16 C11 C12 C13 0.1(6) . . . . ?
C16 C15 C14 F1 -179.0(4) . . . . ?
C16 C15 C14 C13 1.4(7) . . . . ?
C28 C29 C30 C31 -1.1(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_ReNPhF_mes          
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: The data set was measured with the automated 
data collection routine of the IPDS2T
;
####################################################################### 
# 
# 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_ReNPh_PhF
_database_code_depnum_ccdc_archive 'CCDC 2236812'
loop_
_audit_author_name
_audit_author_address
'Ulrich Abram'
;FU Berlin
Germany
;
_audit_update_record             
;
2023-01-17 deposited with the CCDC.	2023-03-07 downloaded from the CCDC.
;
# end Validation Reply Form
_audit_creation_date             2023-01-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H23 Cl3 F2 N2 P Re'
_chemical_formula_sum            'C31 H23 Cl3 F2 N2 P Re'
_chemical_formula_weight         785.03
_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'
F F 0.0171 0.0103 '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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.170(2)
_cell_length_b                   21.178(4)
_cell_length_c                   12.895(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.82(3)
_cell_angle_gamma                90
_cell_volume                     2962.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    150
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.79
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.454
_exptl_absorpt_coefficient_mu    4.464
_exptl_absorpt_correction_T_max  0.7656
_exptl_absorpt_correction_T_min  0.4060
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_unetI/netI     0.0714
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17347
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.008
_diffrn_reflns_theta_min         3.313
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
 152 frames, detector distance = 100 mm
;
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3979
_reflns_number_total             5800
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL n/a (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         1.436
_refine_diff_density_min         -1.260
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.00141(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2017/1 (Sheldrick 2017)'
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         5800
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0358
_refine_ls_restrained_S_all      0.886
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0268P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H22(0.057) H16(0.054) H36(0.044) H18(0.052) H15(0.063) H21(0.062)
 H12(0.055) H19(0.059) H13(0.065) H25(0.052) H40(0.051) H26(0.054) H24(0.045)
 H37(0.053) H28(0.046) H27(0.052) H38(0.062) H39(0.06) H30(0.047) H34(0.053)
 H31(0.054) H32(0.057) H33(0.06)
 Fixed X: H22(0.616) H16(0.710138) H36(0.573918) H18(0.803182) H15(0.868881)
 H21(0.709296) H12(0.7028) H19(0.897047) H13(0.866553) H25(0.505223)
 H40(0.239815) H26(0.541576) H24(0.434521) H37(0.615261) H28(0.424448)
 H27(0.495206) H38(0.470645) H39(0.285754) H30(0.165291) H34(0.198777) H31(-
 0.046304) H32(-0.13455) H33(-0.013325)
 Fixed Y: H22(0.386177) H16(0.14856) H36(0.278974) H18(0.337535) H15(0.086936)
 H21(0.485975) H12(0.035554) H19(0.43647) H13(-0.024046) H25(0.181329)
 H40(0.320658) H26(0.073606) H24(0.238795) H37(0.385636) H28(0.076909)
 H27(0.020982) H38(0.460731) H39(0.428411) H30(0.152178) H34(0.241132)
 H31(0.141832) H32(0.179021) H33(0.228898)
 Fixed Z: H22(0.25119) H16(0.65742) H36(0.62019) H18(0.550558) H15(0.759861)
 H21(0.274309) H12(0.401686) H19(0.571372) H13(0.501925) H25(0.884812)
 H40(0.430223) H26(0.877442) H24(0.725982) H37(0.649446) H28(0.556391)
 H27(0.71414) H38(0.563027) H39(0.451871) H30(0.332503) H34(0.616515)
 H31(0.316606) H32(0.450913) H33(0.601151)
;
_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 0.48296(2) 0.16886(2) 0.36509(2) 0.03217(8) Uani 1 1 d . . . . .
Cl1 Cl 0.33179(13) 0.23607(7) 0.24805(11) 0.0386(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34967(14) 0.07915(7) 0.31349(12) 0.0438(4) Uani 1 1 d . . . . .
P1 P 0.37112(13) 0.20507(6) 0.49784(11) 0.0298(3) Uani 1 1 d . . . . .
C1 C 0.5831(5) 0.2495(3) 0.3817(4) 0.0388(14) Uani 1 1 d . . . . .
N1 N 0.6407(4) 0.2952(2) 0.3865(4) 0.0415(12) Uani 1 1 d . . . . .
C23 C 0.4258(4) 0.1634(3) 0.6248(4) 0.0319(11) Uani 1 1 d . . . . .
C22 C 0.6725(6) 0.3968(3) 0.3164(5) 0.0472(16) Uani 1 1 d . . . . .
H22 H 0.616000 0.386177 0.251190 0.057 Uiso 1 1 calc R U . . .
C17 C 0.7001(5) 0.3537(3) 0.3989(5) 0.0406(14) Uani 1 1 d . . . . .
C16 C 0.7408(5) 0.1130(3) 0.6269(5) 0.0448(15) Uani 1 1 d . . . . .
H16 H 0.710138 0.148560 0.657420 0.054 Uiso 1 1 calc R U . . .
C36 C 0.5138(5) 0.3093(3) 0.5878(4) 0.0363(13) Uani 1 1 d . . . . .
H36 H 0.573918 0.278974 0.620190 0.044 Uiso 1 1 calc R U . . .
N10 N 0.5947(4) 0.1307(2) 0.4569(3) 0.0326(10) Uani 1 1 d . . . . .
C18 C 0.7844(6) 0.3678(3) 0.4946(5) 0.0431(15) Uani 1 1 d . . . . .
H18 H 0.803182 0.337535 0.550558 0.052 Uiso 1 1 calc R U . . .
C15 C 0.8344(6) 0.0772(3) 0.6869(5) 0.0523(17) Uani 1 1 d . . . . .
H15 H 0.868881 0.086936 0.759861 0.063 Uiso 1 1 calc R U . . .
C11 C 0.6914(5) 0.0968(2) 0.5214(4) 0.0322(12) Uani 1 1 d . . . . .
C21 C 0.7277(6) 0.4553(3) 0.3296(5) 0.0519(17) Uani 1 1 d . . . . .
H21 H 0.709296 0.485975 0.274309 0.062 Uiso 1 1 calc R U . . .
C20 C 0.8108(6) 0.4682(3) 0.4254(5) 0.0454(15) Uani 1 1 d . . . . .
C12 C 0.7375(6) 0.0458(3) 0.4744(5) 0.0457(15) Uani 1 1 d . . . . .
H12 H 0.702800 0.035554 0.401686 0.055 Uiso 1 1 calc R U . . .
C14 C 0.8777(6) 0.0263(3) 0.6383(6) 0.060(2) Uani 1 1 d . . . . .
C19 C 0.8394(6) 0.4258(3) 0.5068(5) 0.0488(16) Uani 1 1 d . . . . .
H19 H 0.897047 0.436470 0.571372 0.059 Uiso 1 1 calc R U . . .
C13 C 0.8329(6) 0.0103(3) 0.5330(6) 0.0544(18) Uani 1 1 d . . . . .
H13 H 0.866553 -0.024046 0.501925 0.065 Uiso 1 1 calc R U . . .
Cl3 Cl 0.56900(15) 0.14430(8) 0.21511(12) 0.0510(4) Uani 1 1 d . . . . .
F2 F 0.8670(4) 0.52512(17) 0.4359(3) 0.0638(11) Uani 1 1 d . . . . .
F1 F 0.9696(4) -0.0090(2) 0.6983(4) 0.0919(16) Uani 1 1 d . . . . .
C25 C 0.4902(5) 0.1604(3) 0.8178(4) 0.0430(14) Uani 1 1 d . . . . .
H25 H 0.505223 0.181329 0.884812 0.052 Uiso 1 1 calc R U . . .
C40 C 0.3166(5) 0.3337(3) 0.4743(5) 0.0428(13) Uani 1 1 d . . . . .
H40 H 0.239815 0.320658 0.430223 0.051 Uiso 1 1 calc R U . . .
C26 C 0.5100(5) 0.0965(3) 0.8134(5) 0.0452(16) Uani 1 1 d . . . . .
H26 H 0.541576 0.073606 0.877442 0.054 Uiso 1 1 calc R U . . .
C24 C 0.4480(5) 0.1946(3) 0.7233(4) 0.0375(13) Uani 1 1 d . . . . .
H24 H 0.434521 0.238795 0.725982 0.045 Uiso 1 1 calc R U . . .
C37 C 0.5395(6) 0.3724(3) 0.6039(5) 0.0438(15) Uani 1 1 d . . . . .
H37 H 0.615261 0.385636 0.649446 0.053 Uiso 1 1 calc R U . . .
C28 C 0.4422(5) 0.0986(3) 0.6228(5) 0.0380(13) Uani 1 1 d . . . . .
H28 H 0.424448 0.076909 0.556391 0.046 Uiso 1 1 calc R U . . .
C35 C 0.4010(5) 0.2888(2) 0.5247(4) 0.0319(12) Uani 1 1 d . . . . .
C27 C 0.4841(6) 0.0654(3) 0.7163(5) 0.0433(15) Uani 1 1 d . . . . .
H27 H 0.495206 0.020982 0.714140 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4531(7) 0.4170(3) 0.5527(5) 0.0514(17) Uani 1 1 d . . . . .
H38 H 0.470645 0.460731 0.563027 0.062 Uiso 1 1 calc R U . . .
C39 C 0.3434(6) 0.3979(3) 0.4877(5) 0.0504(16) Uani 1 1 d . . . . .
H39 H 0.285754 0.428411 0.451871 0.060 Uiso 1 1 calc R U . . .
C29 C 0.2035(5) 0.1979(2) 0.4764(4) 0.0311(12) Uani 1 1 d . . . . .
C30 C 0.1294(5) 0.1681(3) 0.3870(4) 0.0394(12) Uani 1 1 d . . . . .
H30 H 0.165291 0.152178 0.332503 0.047 Uiso 1 1 calc R U . . .
C34 C 0.1493(6) 0.2206(3) 0.5557(5) 0.0439(15) Uani 1 1 d . . . . .
H34 H 0.198777 0.241132 0.616515 0.053 Uiso 1 1 calc R U . . .
C31 C 0.0039(5) 0.1617(3) 0.3778(5) 0.0448(14) Uani 1 1 d . . . . .
H31 H -0.046304 0.141832 0.316606 0.054 Uiso 1 1 calc R U . . .
C32 C -0.0485(6) 0.1840(3) 0.4574(5) 0.0479(16) Uani 1 1 d . . . . .
H32 H -0.134550 0.179021 0.450913 0.057 Uiso 1 1 calc R U . . .
C33 C 0.0231(6) 0.2136(3) 0.5466(5) 0.0499(16) Uani 1 1 d . . . . .
H33 H -0.013325 0.228898 0.601151 0.060 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 2.4366(15) . ?
Re1 Cl2 2.4074(15) . ?
Re1 P1 2.4700(15) . ?
Re1 C1 2.024(6) . ?
Re1 N10 1.705(4) . ?
Re1 Cl3 2.4129(16) . ?
P1 C23 1.832(5) . ?
P1 C35 1.822(5) . ?
P1 C29 1.833(5) . ?
C1 N1 1.156(7) . ?
N1 C17 1.396(7) . ?
C23 C24 1.401(7) . ?
C23 C28 1.385(7) . ?
C22 H22 0.9500 . ?
C22 C17 1.379(8) . ?
C22 C21 1.376(9) . ?
C17 C18 1.394(8) . ?
C16 H16 0.9500 . ?
C16 C15 1.372(8) . ?
C16 C11 1.384(8) . ?
C36 H36 0.9500 . ?
C36 C37 1.372(8) . ?
C36 C35 1.396(7) . ?
N10 C11 1.395(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.367(8) . ?
C15 H15 0.9500 . ?
C15 C14 1.390(10) . ?
C11 C12 1.396(8) . ?
C21 H21 0.9500 . ?
C21 C20 1.384(9) . ?
C20 C19 1.360(8) . ?
C20 F2 1.351(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(8) . ?
C14 C13 1.372(10) . ?
C14 F1 1.354(7) . ?
C19 H19 0.9500 . ?
C13 H13 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.375(9) . ?
C25 C24 1.398(8) . ?
C40 H40 0.9500 . ?
C40 C35 1.388(7) . ?
C40 C39 1.394(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.383(9) . ?
C24 H24 0.9500 . ?
C37 H37 0.9500 . ?
C37 C38 1.398(9) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(8) . ?
C27 H27 0.9500 . ?
C38 H38 0.9500 . ?
C38 C39 1.370(9) . ?
C39 H39 0.9500 . ?
C29 C30 1.398(7) . ?
C29 C34 1.393(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.386(8) . ?
C34 H34 0.9500 . ?
C34 C33 1.394(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(8) . ?
C33 H33 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 81.81(5) . . ?
Cl2 Re1 Cl1 89.91(5) . . ?
Cl2 Re1 P1 93.14(5) . . ?
Cl2 Re1 Cl3 86.95(6) . . ?
C1 Re1 Cl1 81.75(16) . . ?
C1 Re1 Cl2 169.89(16) . . ?
C1 Re1 P1 91.33(16) . . ?
C1 Re1 Cl3 87.17(16) . . ?
N10 Re1 Cl1 172.31(15) . . ?
N10 Re1 Cl2 96.90(15) . . ?
N10 Re1 P1 94.21(15) . . ?
N10 Re1 C1 91.8(2) . . ?
N10 Re1 Cl3 95.09(15) . . ?
Cl3 Re1 Cl1 88.81(6) . . ?
Cl3 Re1 P1 170.62(5) . . ?
C23 P1 Re1 110.73(18) . . ?
C23 P1 C29 101.9(2) . . ?
C35 P1 Re1 109.50(19) . . ?
C35 P1 C23 107.0(2) . . ?
C35 P1 C29 104.1(2) . . ?
C29 P1 Re1 122.50(18) . . ?
N1 C1 Re1 176.9(5) . . ?
C1 N1 C17 173.0(6) . . ?
C24 C23 P1 122.1(4) . . ?
C28 C23 P1 118.5(4) . . ?
C28 C23 C24 119.3(5) . . ?
C17 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C17 119.3(6) . . ?
C22 C17 N1 119.1(5) . . ?
C22 C17 C18 121.4(6) . . ?
C18 C17 N1 119.6(5) . . ?
C15 C16 H16 120.4 . . ?
C15 C16 C11 119.2(6) . . ?
C11 C16 H16 120.4 . . ?
C37 C36 H36 119.4 . . ?
C37 C36 C35 121.2(5) . . ?
C35 C36 H36 119.4 . . ?
C11 N10 Re1 172.9(4) . . ?
C17 C18 H18 120.5 . . ?
C19 C18 C17 118.9(6) . . ?
C19 C18 H18 120.5 . . ?
C16 C15 H15 120.8 . . ?
C16 C15 C14 118.3(6) . . ?
C14 C15 H15 120.8 . . ?
C16 C11 N10 121.9(5) . . ?
C16 C11 C12 121.1(5) . . ?
N10 C11 C12 117.0(5) . . ?
C22 C21 H21 120.9 . . ?
C22 C21 C20 118.3(6) . . ?
C20 C21 H21 120.9 . . ?
C19 C20 C21 122.9(6) . . ?
F2 C20 C21 117.6(6) . . ?
F2 C20 C19 119.5(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.2(6) . . ?
C13 C12 H12 119.9 . . ?
C13 C14 C15 123.7(6) . . ?
F1 C14 C15 117.9(7) . . ?
F1 C14 C13 118.4(7) . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(6) . . ?
C20 C19 H19 120.4 . . ?
C12 C13 H13 121.3 . . ?
C14 C13 C12 117.4(6) . . ?
C14 C13 H13 121.3 . . ?
C26 C25 H25 120.1 . . ?
C26 C25 C24 119.9(6) . . ?
C24 C25 H25 120.1 . . ?
C35 C40 H40 119.7 . . ?
C35 C40 C39 120.6(5) . . ?
C39 C40 H40 119.7 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C23 C24 H24 120.2 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.4(6) . . ?
C38 C37 H37 120.3 . . ?
C23 C28 H28 119.7 . . ?
C27 C28 C23 120.5(5) . . ?
C27 C28 H28 119.7 . . ?
C36 C35 P1 120.8(4) . . ?
C40 C35 P1 120.4(4) . . ?
C40 C35 C36 118.6(5) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(6) . . ?
C28 C27 H27 119.9 . . ?
C37 C38 H38 119.8 . . ?
C39 C38 C37 120.4(6) . . ?
C39 C38 H38 119.8 . . ?
C40 C39 H39 120.1 . . ?
C38 C39 C40 119.8(6) . . ?
C38 C39 H39 120.1 . . ?
C30 C29 P1 122.9(4) . . ?
C34 C29 P1 117.9(4) . . ?
C34 C29 C30 119.1(5) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 119.9 . . ?
C29 C34 H34 119.7 . . ?
C29 C34 C33 120.6(6) . . ?
C33 C34 H34 119.7 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.2(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.6(6) . . ?
C33 C32 H32 119.7 . . ?
C34 C33 H33 120.3 . . ?
C32 C33 C34 119.4(6) . . ?
C32 C33 H33 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 P1 C23 C24 136.8(4) . . . . ?
Re1 P1 C23 C28 -45.0(5) . . . . ?
Re1 P1 C35 C36 -75.2(5) . . . . ?
Re1 P1 C35 C40 98.4(5) . . . . ?
Re1 P1 C29 C30 4.1(5) . . . . ?
Re1 P1 C29 C34 -179.1(4) . . . . ?
P1 C23 C24 C25 -179.7(4) . . . . ?
P1 C23 C28 C27 179.5(4) . . . . ?
P1 C29 C30 C31 177.1(4) . . . . ?
P1 C29 C34 C33 -176.6(5) . . . . ?
N1 C17 C18 C19 -178.2(6) . . . . ?
C23 P1 C35 C36 44.8(5) . . . . ?
C23 P1 C35 C40 -141.5(5) . . . . ?
C23 P1 C29 C30 -120.2(5) . . . . ?
C23 P1 C29 C34 56.7(5) . . . . ?
C23 C28 C27 C26 0.1(9) . . . . ?
C22 C17 C18 C19 0.6(10) . . . . ?
C22 C21 C20 C19 -0.4(10) . . . . ?
C22 C21 C20 F2 178.1(6) . . . . ?
C17 C22 C21 C20 0.9(10) . . . . ?
C17 C18 C19 C20 -0.1(10) . . . . ?
C16 C15 C14 C13 0.8(11) . . . . ?
C16 C15 C14 F1 -179.6(6) . . . . ?
C16 C11 C12 C13 0.5(9) . . . . ?
C36 C37 C38 C39 0.5(10) . . . . ?
N10 C11 C12 C13 179.8(6) . . . . ?
C15 C16 C11 N10 178.9(6) . . . . ?
C15 C16 C11 C12 -1.8(9) . . . . ?
C15 C14 C13 C12 -2.0(10) . . . . ?
C11 C16 C15 C14 1.1(10) . . . . ?
C11 C12 C13 C14 1.3(10) . . . . ?
C21 C22 C17 N1 177.8(6) . . . . ?
C21 C22 C17 C18 -1.1(10) . . . . ?
C21 C20 C19 C18 -0.1(10) . . . . ?
F2 C20 C19 C18 -178.5(6) . . . . ?
F1 C14 C13 C12 178.3(6) . . . . ?
C25 C26 C27 C28 2.2(9) . . . . ?
C26 C25 C24 C23 0.2(9) . . . . ?
C24 C23 C28 C27 -2.3(8) . . . . ?
C24 C25 C26 C27 -2.4(9) . . . . ?
C37 C36 C35 P1 176.6(5) . . . . ?
C37 C36 C35 C40 2.8(9) . . . . ?
C37 C38 C39 C40 1.3(10) . . . . ?
C28 C23 C24 C25 2.1(8) . . . . ?
C35 P1 C23 C24 17.5(5) . . . . ?
C35 P1 C23 C28 -164.3(4) . . . . ?
C35 P1 C29 C30 128.7(5) . . . . ?
C35 P1 C29 C34 -54.5(5) . . . . ?
C35 C36 C37 C38 -2.6(9) . . . . ?
C35 C40 C39 C38 -1.1(9) . . . . ?
C39 C40 C35 P1 -174.7(5) . . . . ?
C39 C40 C35 C36 -0.9(9) . . . . ?
C29 P1 C23 C24 -91.4(5) . . . . ?
C29 P1 C23 C28 86.8(5) . . . . ?
C29 P1 C35 C36 152.2(5) . . . . ?
C29 P1 C35 C40 -34.2(5) . . . . ?
C29 C30 C31 C32 -0.8(9) . . . . ?
C29 C34 C33 C32 -0.4(10) . . . . ?
C30 C29 C34 C33 0.3(9) . . . . ?
C30 C31 C32 C33 0.7(9) . . . . ?
C34 C29 C30 C31 0.3(9) . . . . ?
C31 C32 C33 C34 -0.1(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT910_ReNPh_PhF           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 
RESPONSE: The data set was measured with the automated 
data collection routine of the IPDS T2
;


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