#------------------------------------------------------------------------------
#$Date: 2024-04-05 02:30:48 +0300 (Fri, 05 Apr 2024) $
#$Revision: 290961 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/51/7715157.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715157
loop_
_publ_author_name
'Pivarcsik, Tamás'
'Kiss, Márton A'
'Rapuš, Uroš'
'Kljun, Jakob'
'Spengler, Gabriella'
'Frank, Éva'
'Turel, Iztok'
'Enyedy, Éva A'
_publ_section_title
;
 Organometallic Ru(II), Rh(III) and Re(I) complexes of sterane-based
 bidentate ligands: synthesis, solution speciation, interaction with
 biomolecules and anticancer activity.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4984
_journal_page_last               5000
_journal_paper_doi               10.1039/d3dt04138g
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C31 H36 Cl N2 O4 Re'
_chemical_formula_sum            'C31 H36 Cl N2 O4 Re'
_chemical_formula_weight         722.27
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-10-19
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-10-19 deposited with the CCDC.	2024-02-12 downloaded from the CCDC.
;
_cell_angle_alpha                110.232(3)
_cell_angle_beta                 107.742(3)
_cell_angle_gamma                91.611(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9975(3)
_cell_length_b                   12.9898(4)
_cell_length_c                   13.9898(5)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.1430
_cell_measurement_theta_min      6.5190
_cell_volume                     1444.82(9)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_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    'ShelXS n/a (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4933
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  21.00   1.00   55.31    --  -11.01  77.00 -90.00   65
  2  ω    -35.00  63.00   1.00   55.31    --  -11.01  37.00 150.00   98
  3  ω    -15.00  30.00   1.00   55.31    --  -11.01 -99.00 150.00   45
  4  ω    -84.00  17.00   1.00   55.31    --  -11.01 -57.00  30.00  101
  5  ω    -39.00  62.00   1.00   55.31    --  -11.01  57.00  30.00  101
  6  ω    -42.00 -17.00   1.00   55.31    --  -11.01 -77.00 -90.00   25
  7  ω    -44.00  21.00   1.00   55.31    --  -11.01  77.00-150.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0480348000
_diffrn_orient_matrix_UB_12      -0.0263592000
_diffrn_orient_matrix_UB_13      -0.0550177000
_diffrn_orient_matrix_UB_21      -0.0685436000
_diffrn_orient_matrix_UB_22      0.0067559000
_diffrn_orient_matrix_UB_23      0.0151791000
_diffrn_orient_matrix_UB_31      -0.0012857000
_diffrn_orient_matrix_UB_32      0.0521874000
_diffrn_orient_matrix_UB_33      -0.0056763000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20202
_diffrn_reflns_point_group_measured_fraction_full 0.923
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         29.456
_diffrn_reflns_theta_min         2.401
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.336
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92776
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_description       plate
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.259
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.108
_refine_ls_abs_structure_details
;
 Flack x determined using 4157 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.036(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         12182
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0320
_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)+(0.0139P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0578
_refine_ls_wR_factor_ref         0.0603
_reflns_Friedel_coverage         0.727
_reflns_Friedel_fraction_full    0.847
_reflns_Friedel_fraction_max     0.637
_reflns_number_gt                10632
_reflns_number_total             12182
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt04138g2.cif
_cod_data_source_block           moc625
_cod_depositor_comments          'Adding full bibliography for 7715157.cif.'
_cod_database_code               7715157
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C31 H36 Cl1 Re1 N2 O4'
_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.
;
_shelx_estimated_absorpt_t_max   0.918
_shelx_estimated_absorpt_t_min   0.671
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N6) = Uanis(C51) = Uanis(C44) = Uanis(C35) = Uanis(C32) = Uanis(C23)
Uanis(N12) = Uanis(C11) = Uanis(C19)
Uanis(O17) = Uanis(C7)
Uanis(Re2) = Uanis(C21) = Uanis(C30)
3.a Ternary CH refined with riding coordinates:
 C26(H26), C31(H31), C50(H50), C67(H67), C70(H70), C71(H71), C79(H79),
 C82(H82), C12(H12), C6(H6)
3.b Secondary CH2 refined with riding coordinates:
 C40(H40A,H40B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C52(H52A,
 H52B), C56(H56A,H56B), C59(H59A,H59B), C60(H60A,H60B), C104(H10A,H10B), C5(H5A,
 H5B), C2(H2A,H2B), C17(H17A,H17B), C15(H15A,H15B), C24(H24A,H24B), C18(H18A,
 H18B), C1(H1A,H1B)
3.c Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C27(H27), C32(H32), C34(H34), C35(H35), C43(H43),
 C44(H44), C49(H49), C51(H51)
3.d Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C42(H42A,H42B,H42C), C62(H62A,H62B,H62C), C3(H3A,H3B,
 H3C), C45(H45A,H45B,H45C), C4(H4A,H4B,H4C)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O5(H5)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.294
_oxdiff_exptl_absorpt_empirical_full_min 0.855
loop_
_space_group_symop_operation_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.82104(2) 0.57913(2) 0.70075(2) 0.01772(13) Uani 1 1 d . . . . .
Re2 Re 0.27305(3) 1.22701(2) 0.82365(2) 0.02133(14) Uani 1 1 d . . . . .
Cl4 Cl 0.2853(5) 1.0505(3) 0.6813(3) 0.0322(8) Uani 1 1 d . . . . .
Cl1 Cl 0.8337(5) 0.7480(3) 0.8588(3) 0.0280(8) Uani 1 1 d . . . . .
N3 N 1.0505(14) 0.6567(9) 0.7263(9) 0.0179(16) Uani 1 1 d . . . . .
O4 O 1.4434(13) 1.0912(11) 1.5215(9) 0.041(3) Uani 1 1 d . . . . .
H4 H 1.405666 1.074873 1.563266 0.062 Uiso 1 1 calc R U . . .
O5 O -0.3578(12) 0.7053(10) 0.0030(8) 0.032(3) Uani 1 1 d . . . . .
H5 H -0.290713 0.720597 -0.022581 0.048 Uiso 1 1 calc R U . . .
N6 N 0.0414(15) 1.1456(11) 0.7954(10) 0.0249(12) Uani 1 1 d . . . . .
C7 C 0.477(2) 1.2864(13) 0.8383(14) 0.033(2) Uani 1 1 d . . . . .
O8 O 0.8067(14) 0.3908(9) 0.4929(8) 0.050(3) Uani 1 1 d . . . . .
C9 C 0.6135(18) 0.5186(11) 0.6897(11) 0.021(2) Uani 1 1 d . . . . .
C10 C 0.9065(16) 0.7609(10) 0.6251(10) 0.018(2) Uani 1 1 d . . . . .
C11 C 0.1845(17) 1.0568(11) 0.9089(11) 0.0194(15) Uani 1 1 d . . . . .
N12 N 0.3146(13) 1.1262(9) 0.9287(8) 0.0194(15) Uani 1 1 d . . . . .
C13 C 0.7620(17) 1.1131(11) 1.1456(12) 0.021(3) Uani 1 1 d . . . . .
C14 C 1.0582(15) 0.7411(10) 0.6912(10) 0.0121(16) Uani 1 1 d . . . . .
N15 N 0.7779(12) 0.6964(8) 0.6146(7) 0.0157(19) Uani 1 1 d . . . . .
C16 C 0.7553(16) 0.8441(11) 0.5060(10) 0.016(3) Uani 1 1 d . . . . .
O17 O 0.6002(13) 1.3220(9) 0.8436(9) 0.033(2) Uani 1 1 d . . . . .
O18 O 0.2615(13) 1.4344(8) 1.0067(8) 0.046(3) Uani 1 1 d . . . . .
C19 C 0.1921(17) 0.9748(11) 0.9535(11) 0.0194(15) Uani 1 1 d . . . . .
H19 H 0.101900 0.921882 0.932497 0.023 Uiso 1 1 calc R U . . .
C20 C 0.8963(17) 0.8360(12) 0.5744(11) 0.022(2) Uani 1 1 d . . . . .
H20 H 0.988886 0.882900 0.587279 0.026 Uiso 1 1 calc R U . . .
C21 C 0.1999(15) 1.3005(10) 0.7264(10) 0.02133(14) Uani 1 1 d . . . . .
C22 C 0.3405(15) 0.6751(11) 0.3747(11) 0.016(3) Uani 1 1 d . . . . .
C23 C 0.0323(17) 1.0683(12) 0.8386(12) 0.0249(12) Uani 1 1 d . . . . .
O24 O 0.4962(14) 0.4813(10) 0.6888(10) 0.042(3) Uani 1 1 d . . . . .
C25 C 0.3321(17) 0.9717(12) 1.0282(11) 0.021(3) Uani 1 1 d . . . . .
C26 C 0.0368(14) 0.6202(11) 0.2969(10) 0.015(2) Uani 1 1 d . . . . .
H26 H 0.038797 0.544140 0.246556 0.018 Uiso 1 1 calc R U . . .
C27 C 1.2048(17) 0.8022(12) 0.7146(10) 0.023(2) Uani 1 1 d . . . . .
H27 H 1.209306 0.861310 0.689828 0.028 Uiso 1 1 calc R U . . .
C28 C -0.1250(15) 0.6667(11) 0.1346(11) 0.018(3) Uani 1 1 d . . . . .
C29 C 0.8966(15) 0.4850(8) 0.7792(9) 0.029(3) Uani 1 1 d . . . . .
C30 C 0.2648(15) 1.3564(11) 0.9399(11) 0.02133(14) Uani 1 1 d . . . . .
C31 C 1.0519(16) 1.1979(11) 1.2501(11) 0.027(3) Uani 1 1 d . . . . .
H31 H 1.082191 1.145000 1.190258 0.033 Uiso 1 1 calc R U . . .
C32 C -0.1088(17) 1.0084(13) 0.8188(11) 0.0249(12) Uani 1 1 d . . . . .
H32 H -0.112040 0.952713 0.848112 0.030 Uiso 1 1 calc R U . . .
C33 C 1.2158(17) 1.1194(11) 1.3839(11) 0.020(3) Uani 1 1 d . . . . .
C34 C 1.3406(18) 0.7772(13) 0.7727(12) 0.031(2) Uani 1 1 d . . . . .
H34 H 1.439741 0.819020 0.789376 0.037 Uiso 1 1 calc R U . . .
C35 C -0.2474(18) 1.0298(12) 0.7554(12) 0.0249(12) Uani 1 1 d . . . . .
H35 H -0.346425 0.990058 0.742203 0.030 Uiso 1 1 calc R U . . .
C36 C 0.4608(16) 1.0507(11) 1.0584(10) 0.020(3) Uani 1 1 d . . . . .
C37 C 0.4490(14) 1.1269(9) 1.0049(8) 0.019(2) Uani 1 1 d . . . . .
C38 C 0.6351(13) 0.7061(8) 0.5490(8) 0.014(2) Uani 1 1 d . . . . .
C39 C 0.3453(18) 0.8758(12) 1.0695(12) 0.025(3) Uani 1 1 d . . . . .
H39A H 0.416033 0.827694 1.040864 0.038 Uiso 1 1 calc R U . . .
H39B H 0.240628 0.832704 1.045271 0.038 Uiso 1 1 calc R U . . .
H39C H 0.387786 0.905898 1.148712 0.038 Uiso 1 1 calc R U . . .
C40 C 0.4904(10) 0.6417(7) 0.5434(7) 0.0175(19) Uani 1 1 d . . . . .
H40A H 0.491382 0.656740 0.618005 0.021 Uiso 1 1 calc R U . . .
H40B H 0.494501 0.561561 0.509857 0.021 Uiso 1 1 calc R U . . .
C41 C 0.6210(15) 0.7724(11) 0.4884(10) 0.017(2) Uani 1 1 d . . . . .
C42 C 0.7478(18) 0.9228(11) 0.4496(11) 0.022(3) Uani 1 1 d . . . . .
H42A H 0.849310 0.971401 0.479284 0.033 Uiso 1 1 calc R U . . .
H42B H 0.664269 0.967819 0.460136 0.033 Uiso 1 1 calc R U . . .
H42C H 0.724799 0.881247 0.372182 0.033 Uiso 1 1 calc R U . . .
C43 C 1.3317(19) 0.6904(13) 0.8067(13) 0.034(3) Uani 1 1 d . . . . .
H43 H 1.424510 0.671451 0.847564 0.041 Uiso 1 1 calc R U . . .
C44 C -0.2396(18) 1.1094(12) 0.7119(12) 0.0249(12) Uani 1 1 d . . . . .
H44 H -0.332605 1.126143 0.668919 0.030 Uiso 1 1 calc R U . . .
O45 O 0.1536(11) 1.3462(7) 0.6671(6) 0.037(2) Uani 1 1 d . . . . .
C46 C 0.0208(16) 0.7418(10) 0.1482(11) 0.021(3) Uani 1 1 d . . . . .
H46A H 0.019292 0.738950 0.076238 0.026 Uiso 1 1 calc R U . . .
H46B H 0.016752 0.819417 0.191861 0.026 Uiso 1 1 calc R U . . .
C47 C 1.0698(17) 1.0748(13) 1.3970(11) 0.035(4) Uani 1 1 d . . . . .
H47A H 1.047762 1.130745 1.458110 0.042 Uiso 1 1 calc R U . . .
H47B H 1.088037 1.007298 1.414069 0.042 Uiso 1 1 calc R U . . .
C48 C 0.4688(14) 0.7729(9) 0.4065(8) 0.020(2) Uani 1 1 d . . . . .
H48A H 0.489723 0.771784 0.340643 0.025 Uiso 1 1 calc R U . . .
H48B H 0.428311 0.843014 0.435653 0.025 Uiso 1 1 calc R U . . .
C49 C 1.1887(18) 0.6326(12) 0.7812(11) 0.027(2) Uani 1 1 d . . . . .
H49 H 1.184802 0.571216 0.802911 0.033 Uiso 1 1 calc R U . . .
C50 C -0.1121(9) 0.6630(6) 0.2451(6) 0.0200(16) Uani 1 1 d . . . . .
H50 H -0.101937 0.741989 0.294080 0.024 Uiso 1 1 calc R U . . .
C51 C -0.0921(17) 1.1643(12) 0.7326(11) 0.0249(12) Uani 1 1 d . . . . .
H51 H -0.085416 1.217378 0.700817 0.030 Uiso 1 1 calc R U . . .
C52 C 0.6121(13) 1.0612(9) 1.1502(8) 0.023(3) Uani 1 1 d . . . . .
H52A H 0.598141 1.105965 1.219349 0.027 Uiso 1 1 calc R U . . .
H52B H 0.626730 0.986166 1.150950 0.027 Uiso 1 1 calc R U . . .
O54 O 0.9462(11) 0.4287(7) 0.8233(6) 0.033(2) Uani 1 1 d . . . . .
C56 C -0.3877(9) 0.6490(8) 0.1447(7) 0.033(2) Uani 1 1 d . . . . .
H56A H -0.455456 0.585183 0.081260 0.039 Uiso 1 1 calc R U . . .
H56B H -0.456092 0.697589 0.177469 0.039 Uiso 1 1 calc R U . . .
C59 C 0.5922(11) 1.2041(7) 1.0233(8) 0.027(2) Uani 1 1 d . . . . .
H59A H 0.560348 1.277111 1.026124 0.033 Uiso 1 1 calc R U . . .
H59B H 0.629097 1.174334 0.960605 0.033 Uiso 1 1 calc R U . . .
C60 C 0.0405(9) 0.6147(7) 0.4045(6) 0.0246(17) Uani 1 1 d . . . . .
H60A H 0.023373 0.687244 0.450984 0.030 Uiso 1 1 calc R U . . .
H60B H -0.046571 0.557977 0.391653 0.030 Uiso 1 1 calc R U . . .
C62 C 0.8014(10) 1.0282(6) 1.0504(6) 0.0280(18) Uani 1 1 d . . . . .
H62A H 0.829663 0.962602 1.067195 0.042 Uiso 1 1 calc R U . . .
H62B H 0.890306 1.062216 1.039394 0.042 Uiso 1 1 calc R U . . .
H62C H 0.709125 1.006156 0.984366 0.042 Uiso 1 1 calc R U . . .
C67 C 0.1800(10) 0.6991(7) 0.3109(7) 0.0161(19) Uani 1 1 d . . . . .
H67 H 0.167700 0.774547 0.356824 0.019 Uiso 1 1 calc R U . . .
C70 C 0.3347(8) 0.6680(6) 0.4795(6) 0.0180(15) Uani 1 1 d . . . . .
H70 H 0.320047 0.743008 0.524928 0.022 Uiso 1 1 calc R U . . .
C71 C 0.8994(11) 1.1429(7) 1.2527(7) 0.021(2) Uani 1 1 d . . . . .
H71 H 0.867140 1.201102 1.308067 0.025 Uiso 1 1 calc R U . . .
C79 C -0.2805(9) 0.7138(6) 0.1111(6) 0.0212(16) Uani 1 1 d . . . . .
H79 H -0.261009 0.793691 0.159769 0.025 Uiso 1 1 calc R U . . .
C82 C 1.3593(10) 1.1684(7) 1.4863(7) 0.034(2) Uani 1 1 d . . . . .
H82 H 1.324631 1.217423 1.545856 0.041 Uiso 1 1 calc R U . . .
C104 C 0.9263(12) 1.0463(8) 1.2929(8) 0.028(2) Uani 1 1 d . . . . .
H10A H 0.941747 0.981676 1.235263 0.034 Uiso 1 1 calc R U . . .
H10B H 0.830598 1.024617 1.306448 0.034 Uiso 1 1 calc R U . . .
C3 C 0.3840(9) 0.5667(5) 0.3042(6) 0.0183(15) Uani 1 1 d . . . . .
H3A H 0.392574 0.574779 0.238926 0.027 Uiso 1 1 calc R U . . .
H3B H 0.301623 0.504455 0.283653 0.027 Uiso 1 1 calc R U . . .
H3C H 0.485108 0.552375 0.345582 0.027 Uiso 1 1 calc R U . . .
C45 C 1.2640(9) 1.0298(6) 1.2985(6) 0.0253(18) Uani 1 1 d . . . . .
H45A H 1.289717 0.967762 1.322206 0.038 Uiso 1 1 calc R U . . .
H45B H 1.356628 1.061126 1.289236 0.038 Uiso 1 1 calc R U . . .
H45C H 1.176558 1.003162 1.229596 0.038 Uiso 1 1 calc R U . . .
C12 C 1.1854(9) 1.2228(6) 1.3548(7) 0.030(2) Uani 1 1 d . . . . .
H12 H 1.152497 1.276102 1.413087 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2756(9) 0.6088(8) 0.2280(7) 0.0295(19) Uani 1 1 d . . . . .
H5A H -0.299273 0.633236 0.296363 0.035 Uiso 1 1 calc R U . . .
H5B H -0.284076 0.526867 0.199278 0.035 Uiso 1 1 calc R U . . .
C6 C 0.7297(9) 1.2214(6) 1.1260(7) 0.030(2) Uani 1 1 d . . . . .
H6 H 0.702185 1.271968 1.188461 0.036 Uiso 1 1 calc R U . . .
C4 C -0.1415(9) 0.5531(6) 0.0474(6) 0.0255(18) Uani 1 1 d . . . . .
H4A H -0.169345 0.559958 -0.023334 0.038 Uiso 1 1 calc R U . . .
H4B H -0.224592 0.502344 0.046979 0.038 Uiso 1 1 calc R U . . .
H4C H -0.041288 0.523863 0.062330 0.038 Uiso 1 1 calc R U . . .
C2 C 0.1729(11) 0.7069(7) 0.2029(8) 0.021(2) Uani 1 1 d . . . . .
H2A H 0.263138 0.761032 0.215446 0.026 Uiso 1 1 calc R U . . .
H2B H 0.184076 0.633720 0.153876 0.026 Uiso 1 1 calc R U . . .
C17 C 1.3514(10) 1.2736(7) 1.3677(9) 0.043(3) Uani 1 1 d . . . . .
H17A H 1.360399 1.355277 1.389580 0.051 Uiso 1 1 calc R U . . .
H17B H 1.374719 1.242014 1.299418 0.051 Uiso 1 1 calc R U . . .
C15 C 1.4647(10) 1.2411(7) 1.4584(8) 0.037(2) Uani 1 1 d . . . . .
H15A H 1.543910 1.199169 1.432328 0.045 Uiso 1 1 calc R U . . .
H15B H 1.520574 1.308205 1.522709 0.045 Uiso 1 1 calc R U . . .
C24 C 0.8787(11) 1.2806(8) 1.1229(10) 0.052(3) Uani 1 1 d . . . . .
H24A H 0.905945 1.233636 1.059816 0.062 Uiso 1 1 calc R U . . .
H24B H 0.855921 1.351485 1.113917 0.062 Uiso 1 1 calc R U . . .
C18 C 1.0185(11) 1.3039(7) 1.2255(10) 0.053(3) Uani 1 1 d . . . . .
H18A H 0.997114 1.359511 1.287099 0.064 Uiso 1 1 calc R U . . .
H18B H 1.113313 1.335769 1.217646 0.064 Uiso 1 1 calc R U . . .
C53 C 0.8111(15) 0.4616(10) 0.5699(11) 0.036(3) Uani 1 1 d . . . . .
C1 C 0.1965(9) 0.5862(7) 0.4629(6) 0.0208(17) Uani 1 1 d . . . . .
H1A H 0.196132 0.587387 0.533940 0.025 Uiso 1 1 calc R U . . .
H1B H 0.208714 0.510358 0.420042 0.025 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -1.0185 7.2310 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Re1 Cl1 82.9(3) . . ?
N3 Re1 N15 74.7(4) . . ?
C9 Re1 Cl1 92.1(4) . . ?
C9 Re1 N3 174.9(6) . . ?
C9 Re1 N15 105.6(5) . . ?
N15 Re1 Cl1 82.7(2) . . ?
C29 Re1 Cl1 97.3(3) . . ?
C29 Re1 N3 95.3(5) . . ?
C29 Re1 C9 84.4(6) . . ?
C29 Re1 N15 169.9(5) . . ?
C53 Re1 Cl1 172.9(4) . . ?
C53 Re1 N3 94.2(5) . . ?
C53 Re1 C9 90.9(6) . . ?
C53 Re1 N15 90.3(4) . . ?
C53 Re1 C29 89.4(4) . . ?
N6 Re2 Cl4 84.1(4) . . ?
N6 Re2 N12 74.5(4) . . ?
C7 Re2 Cl4 90.7(5) . . ?
C7 Re2 N6 174.7(7) . . ?
C7 Re2 N12 105.1(6) . . ?
C7 Re2 C30 90.8(7) . . ?
N12 Re2 Cl4 84.0(3) . . ?
C21 Re2 Cl4 94.5(4) . . ?
C21 Re2 N6 95.2(5) . . ?
C21 Re2 C7 85.0(6) . . ?
C21 Re2 N12 169.8(5) . . ?
C21 Re2 C30 89.6(5) . . ?
C30 Re2 Cl4 175.7(4) . . ?
C30 Re2 N6 94.5(5) . . ?
C30 Re2 N12 91.7(4) . . ?
C14 N3 Re1 117.6(9) . . ?
C14 N3 C49 117.4(13) . . ?
C49 N3 Re1 124.9(10) . . ?
C82 O4 H4 109.5 . . ?
C79 O5 H5 109.5 . . ?
C23 N6 Re2 118.3(10) . . ?
C51 N6 Re2 123.0(11) . . ?
C51 N6 C23 118.6(14) . . ?
O17 C7 Re2 177.7(15) . . ?
O24 C9 Re1 175.6(13) . . ?
N15 C10 C14 114.7(11) . . ?
N15 C10 C20 122.0(12) . . ?
C20 C10 C14 123.3(12) . . ?
N12 C11 C19 121.6(13) . . ?
N12 C11 C23 118.7(12) . . ?
C19 C11 C23 119.8(13) . . ?
C11 N12 Re2 113.1(9) . . ?
C37 N12 Re2 128.2(8) . . ?
C37 N12 C11 118.8(11) . . ?
C52 C13 C62 107.1(10) . . ?
C52 C13 C71 111.6(10) . . ?
C52 C13 C6 108.1(10) . . ?
C71 C13 C62 111.1(10) . . ?
C71 C13 C6 107.8(10) . . ?
C6 C13 C62 111.0(10) . . ?
N3 C14 C10 116.3(12) . . ?
N3 C14 C27 120.2(12) . . ?
C27 C14 C10 123.4(12) . . ?
C10 N15 Re1 116.2(8) . . ?
C10 N15 C38 117.3(10) . . ?
C38 N15 Re1 126.4(8) . . ?
C20 C16 C41 117.6(13) . . ?
C20 C16 C42 120.4(13) . . ?
C41 C16 C42 122.0(12) . . ?
C11 C19 H19 120.3 . . ?
C25 C19 C11 119.4(14) . . ?
C25 C19 H19 120.3 . . ?
C10 C20 H20 119.4 . . ?
C16 C20 C10 121.3(13) . . ?
C16 C20 H20 119.4 . . ?
O45 C21 Re2 179.2(11) . . ?
C48 C22 C67 108.9(10) . . ?
C48 C22 C3 109.6(10) . . ?
C70 C22 C48 106.4(9) . . ?
C70 C22 C67 110.4(9) . . ?
C70 C22 C3 111.0(9) . . ?
C3 C22 C67 110.4(9) . . ?
N6 C23 C11 114.3(14) . . ?
N6 C23 C32 121.8(14) . . ?
C32 C23 C11 123.9(14) . . ?
C19 C25 C39 119.5(13) . . ?
C36 C25 C19 119.1(13) . . ?
C36 C25 C39 121.2(13) . . ?
C50 C26 H26 108.9 . . ?
C50 C26 C67 107.1(9) . . ?
C60 C26 H26 108.9 . . ?
C60 C26 C50 111.7(9) . . ?
C60 C26 C67 111.4(9) . . ?
C67 C26 H26 108.9 . . ?
C14 C27 H27 119.8 . . ?
C34 C27 C14 120.5(14) . . ?
C34 C27 H27 119.8 . . ?
C50 C28 C46 108.5(10) . . ?
C50 C28 C79 98.9(9) . . ?
C79 C28 C46 115.2(10) . . ?
C4 C28 C46 110.1(10) . . ?
C4 C28 C50 114.0(9) . . ?
C4 C28 C79 109.9(9) . . ?
O54 C29 Re1 176.9(10) . . ?
O18 C30 Re2 177.9(12) . . ?
C71 C31 H31 108.3 . . ?
C71 C31 C18 109.0(10) . . ?
C12 C31 H31 108.3 . . ?
C12 C31 C71 111.0(9) . . ?
C12 C31 C18 111.7(10) . . ?
C18 C31 H31 108.3 . . ?
C23 C32 H32 120.3 . . ?
C23 C32 C35 119.3(14) . . ?
C35 C32 H32 120.3 . . ?
C47 C33 C82 116.1(11) . . ?
C47 C33 C45 110.7(11) . . ?
C47 C33 C12 109.2(11) . . ?
C82 C33 C45 108.4(10) . . ?
C82 C33 C12 100.4(9) . . ?
C45 C33 C12 111.7(10) . . ?
C27 C34 H34 120.6 . . ?
C27 C34 C43 118.8(15) . . ?
C43 C34 H34 120.6 . . ?
C32 C35 H35 120.3 . . ?
C44 C35 C32 119.3(15) . . ?
C44 C35 H35 120.3 . . ?
C25 C36 C37 118.8(12) . . ?
C25 C36 C52 121.8(11) . . ?
C37 C36 C52 119.3(11) . . ?
N12 C37 C36 121.6(11) . . ?
N12 C37 C59 117.1(10) . . ?
C36 C37 C59 121.0(10) . . ?
N15 C38 C40 117.8(10) . . ?
N15 C38 C41 122.7(10) . . ?
C41 C38 C40 119.5(10) . . ?
C25 C39 H39A 109.5 . . ?
C25 C39 H39B 109.5 . . ?
C25 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 108.6 . . ?
C38 C40 H40B 108.6 . . ?
C38 C40 C70 114.5(7) . . ?
H40A C40 H40B 107.6 . . ?
C70 C40 H40A 108.6 . . ?
C70 C40 H40B 108.6 . . ?
C16 C41 C48 118.3(11) . . ?
C38 C41 C16 118.6(12) . . ?
C38 C41 C48 123.1(11) . . ?
C16 C42 H42A 109.5 . . ?
C16 C42 H42B 109.5 . . ?
C16 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C34 C43 H43 120.5 . . ?
C49 C43 C34 118.9(15) . . ?
C49 C43 H43 120.5 . . ?
C35 C44 H44 121.0 . . ?
C35 C44 C51 118.1(14) . . ?
C51 C44 H44 121.0 . . ?
C28 C46 H46A 109.3 . . ?
C28 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C2 C46 C28 111.7(9) . . ?
C2 C46 H46A 109.3 . . ?
C2 C46 H46B 109.3 . . ?
C33 C47 H47A 109.5 . . ?
C33 C47 H47B 109.5 . . ?
C33 C47 C104 110.9(11) . . ?
H47A C47 H47B 108.1 . . ?
C104 C47 H47A 109.5 . . ?
C104 C47 H47B 109.5 . . ?
C22 C48 H48A 108.7 . . ?
C22 C48 H48B 108.7 . . ?
C41 C48 C22 114.1(10) . . ?
C41 C48 H48A 108.7 . . ?
C41 C48 H48B 108.7 . . ?
H48A C48 H48B 107.6 . . ?
N3 C49 H49 118.0 . . ?
C43 C49 N3 124.1(14) . . ?
C43 C49 H49 118.0 . . ?
C26 C50 H50 105.7 . . ?
C28 C50 C26 114.0(8) . . ?
C28 C50 H50 105.7 . . ?
C5 C50 C26 120.7(7) . . ?
C5 C50 C28 104.0(7) . . ?
C5 C50 H50 105.7 . . ?
N6 C51 C44 122.8(15) . . ?
N6 C51 H51 118.6 . . ?
C44 C51 H51 118.6 . . ?
C13 C52 C36 116.0(10) . . ?
C13 C52 H52A 108.3 . . ?
C13 C52 H52B 108.3 . . ?
C36 C52 H52A 108.3 . . ?
C36 C52 H52B 108.3 . . ?
H52A C52 H52B 107.4 . . ?
H56A C56 H56B 108.7 . . ?
C79 C56 H56A 110.6 . . ?
C79 C56 H56B 110.6 . . ?
C79 C56 C5 105.8(6) . . ?
C5 C56 H56A 110.6 . . ?
C5 C56 H56B 110.6 . . ?
C37 C59 H59A 108.5 . . ?
C37 C59 H59B 108.5 . . ?
C37 C59 C6 114.9(8) . . ?
H59A C59 H59B 107.5 . . ?
C6 C59 H59A 108.5 . . ?
C6 C59 H59B 108.5 . . ?
C26 C60 H60A 109.2 . . ?
C26 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C1 C60 C26 112.0(7) . . ?
C1 C60 H60A 109.2 . . ?
C1 C60 H60B 109.2 . . ?
C13 C62 H62A 109.5 . . ?
C13 C62 H62B 109.5 . . ?
C13 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C22 C67 H67 105.6 . . ?
C26 C67 C22 113.4(9) . . ?
C26 C67 H67 105.6 . . ?
C2 C67 C22 114.6(8) . . ?
C2 C67 C26 111.1(8) . . ?
C2 C67 H67 105.6 . . ?
C22 C70 C40 111.7(7) . . ?
C22 C70 H70 107.1 . . ?
C22 C70 C1 113.0(7) . . ?
C40 C70 H70 107.1 . . ?
C1 C70 C40 110.6(6) . . ?
C1 C70 H70 107.1 . . ?
C13 C71 C31 112.3(9) . . ?
C13 C71 H71 105.7 . . ?
C13 C71 C104 113.6(9) . . ?
C31 C71 H71 105.7 . . ?
C104 C71 C31 113.0(8) . . ?
C104 C71 H71 105.7 . . ?
O5 C79 C28 117.4(9) . . ?
O5 C79 C56 109.6(7) . . ?
O5 C79 H79 108.5 . . ?
C28 C79 C56 104.1(7) . . ?
C28 C79 H79 108.5 . . ?
C56 C79 H79 108.5 . . ?
O4 C82 C33 115.8(9) . . ?
O4 C82 H82 108.7 . . ?
O4 C82 C15 110.6(8) . . ?
C33 C82 H82 108.7 . . ?
C33 C82 C15 104.1(8) . . ?
C15 C82 H82 108.7 . . ?
C47 C104 H10A 108.9 . . ?
C47 C104 H10B 108.9 . . ?
C71 C104 C47 113.4(9) . . ?
C71 C104 H10A 108.9 . . ?
C71 C104 H10B 108.9 . . ?
H10A C104 H10B 107.7 . . ?
C22 C3 H3A 109.5 . . ?
C22 C3 H3B 109.5 . . ?
C22 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C33 C45 H45A 109.5 . . ?
C33 C45 H45B 109.5 . . ?
C33 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C31 C12 C33 112.7(9) . . ?
C31 C12 H12 106.7 . . ?
C31 C12 C17 119.5(9) . . ?
C33 C12 H12 106.7 . . ?
C33 C12 C17 103.6(8) . . ?
C17 C12 H12 106.7 . . ?
C50 C5 C56 103.8(6) . . ?
C50 C5 H5A 111.0 . . ?
C50 C5 H5B 111.0 . . ?
C56 C5 H5A 111.0 . . ?
C56 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C13 C6 H6 107.6 . . ?
C13 C6 C24 111.1(8) . . ?
C59 C6 C13 113.3(8) . . ?
C59 C6 H6 107.6 . . ?
C59 C6 C24 109.5(7) . . ?
C24 C6 H6 107.6 . . ?
C28 C4 H4A 109.5 . . ?
C28 C4 H4B 109.5 . . ?
C28 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C46 C2 C67 113.1(8) . . ?
C46 C2 H2A 109.0 . . ?
C46 C2 H2B 109.0 . . ?
C67 C2 H2A 109.0 . . ?
C67 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C12 C17 H17A 111.0 . . ?
C12 C17 H17B 111.0 . . ?
C12 C17 C15 103.8(7) . . ?
H17A C17 H17B 109.0 . . ?
C15 C17 H17A 111.0 . . ?
C15 C17 H17B 111.0 . . ?
C82 C15 C17 106.0(7) . . ?
C82 C15 H15A 110.5 . . ?
C82 C15 H15B 110.5 . . ?
C17 C15 H15A 110.5 . . ?
C17 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
C6 C24 H24A 109.3 . . ?
C6 C24 H24B 109.3 . . ?
H24A C24 H24B 107.9 . . ?
C18 C24 C6 111.8(8) . . ?
C18 C24 H24A 109.3 . . ?
C18 C24 H24B 109.3 . . ?
C31 C18 H18A 109.2 . . ?
C31 C18 H18B 109.2 . . ?
C24 C18 C31 112.1(8) . . ?
C24 C18 H18A 109.2 . . ?
C24 C18 H18B 109.2 . . ?
H18A C18 H18B 107.9 . . ?
O8 C53 Re1 179.0(11) . . ?
C60 C1 H1A 109.4 . . ?
C60 C1 H1B 109.4 . . ?
C70 C1 C60 111.1(6) . . ?
C70 C1 H1A 109.4 . . ?
C70 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
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 2.488(4) . ?
Re1 N3 2.143(12) . ?
Re1 C9 1.946(16) . ?
Re1 N15 2.223(10) . ?
Re1 C29 1.919(12) . ?
Re1 C53 1.911(14) . ?
Re2 Cl4 2.495(4) . ?
Re2 N6 2.169(13) . ?
Re2 C7 1.897(17) . ?
Re2 N12 2.245(11) . ?
Re2 C21 1.894(12) . ?
Re2 C30 1.914(14) . ?
N3 C14 1.356(16) . ?
N3 C49 1.356(18) . ?
O4 H4 0.8400 . ?
O4 C82 1.407(13) . ?
O5 H5 0.8400 . ?
O5 C79 1.423(12) . ?
N6 C23 1.351(19) . ?
N6 C51 1.340(18) . ?
C7 O17 1.16(2) . ?
O8 C53 1.138(16) . ?
C9 O24 1.144(19) . ?
C10 C14 1.483(18) . ?
C10 N15 1.349(16) . ?
C10 C20 1.381(18) . ?
C11 N12 1.352(17) . ?
C11 C19 1.402(18) . ?
C11 C23 1.47(2) . ?
N12 C37 1.344(16) . ?
C13 C52 1.520(18) . ?
C13 C62 1.552(16) . ?
C13 C71 1.538(17) . ?
C13 C6 1.543(15) . ?
C14 C27 1.405(19) . ?
N15 C38 1.371(15) . ?
C16 C20 1.369(19) . ?
C16 C41 1.409(19) . ?
C16 C42 1.484(18) . ?
O18 C30 1.125(16) . ?
C19 H19 0.9500 . ?
C19 C25 1.382(19) . ?
C20 H20 0.9500 . ?
C21 O45 1.165(14) . ?
C22 C48 1.536(17) . ?
C22 C67 1.553(15) . ?
C22 C70 1.517(15) . ?
C22 C3 1.554(16) . ?
C23 C32 1.37(2) . ?
C25 C36 1.38(2) . ?
C25 C39 1.538(18) . ?
C26 H26 1.0000 . ?
C26 C50 1.535(14) . ?
C26 C60 1.521(14) . ?
C26 C67 1.543(15) . ?
C27 H27 0.9500 . ?
C27 C34 1.36(2) . ?
C28 C46 1.535(18) . ?
C28 C50 1.532(16) . ?
C28 C79 1.533(15) . ?
C28 C4 1.523(15) . ?
C29 O54 1.130(14) . ?
C31 H31 1.0000 . ?
C31 C71 1.545(17) . ?
C31 C12 1.506(15) . ?
C31 C18 1.547(14) . ?
C32 H32 0.9500 . ?
C32 C35 1.392(19) . ?
C33 C47 1.51(2) . ?
C33 C82 1.523(16) . ?
C33 C45 1.534(16) . ?
C33 C12 1.541(15) . ?
C34 H34 0.9500 . ?
C34 C43 1.38(2) . ?
C35 H35 0.9500 . ?
C35 C44 1.379(19) . ?
C36 C37 1.422(17) . ?
C36 C52 1.525(17) . ?
C37 C59 1.509(15) . ?
C38 C40 1.495(14) . ?
C38 C41 1.385(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C70 1.535(11) . ?
C41 C48 1.496(17) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C49 1.35(2) . ?
C44 H44 0.9500 . ?
C44 C51 1.39(2) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C2 1.518(15) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C104 1.543(16) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49 0.9500 . ?
C50 H50 1.0000 . ?
C50 C5 1.526(10) . ?
C51 H51 0.9500 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C79 1.536(10) . ?
C56 C5 1.544(11) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C6 1.524(12) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C1 1.521(10) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C2 1.530(12) . ?
C70 H70 1.0000 . ?
C70 C1 1.519(10) . ?
C71 H71 1.0000 . ?
C71 C104 1.540(12) . ?
C79 H79 1.0000 . ?
C82 H82 1.0000 . ?
C82 C15 1.540(12) . ?
C104 H10A 0.9900 . ?
C104 H10B 0.9900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C17 1.549(11) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C24 1.546(12) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C15 1.560(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C18 1.520(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
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 N3 C14 C10 -8.1(15) . . . . ?
Re1 N3 C14 C27 173.9(9) . . . . ?
Re1 N3 C49 C43 -172.4(12) . . . . ?
Re1 N15 C38 C40 7.5(12) . . . . ?
Re1 N15 C38 C41 -172.3(8) . . . . ?
Re2 N6 C23 C11 5.3(17) . . . . ?
Re2 N6 C23 C32 -175.9(11) . . . . ?
Re2 N6 C51 C44 177.9(11) . . . . ?
Re2 N12 C37 C36 -174.2(8) . . . . ?
Re2 N12 C37 C59 -0.3(14) . . . . ?
N3 C14 C27 C34 0(2) . . . . ?
O4 C82 C15 C17 150.1(9) . . . . ?
N6 C23 C32 C35 -2(2) . . . . ?
C10 C14 C27 C34 -177.7(13) . . . . ?
C10 N15 C38 C40 -175.4(9) . . . . ?
C10 N15 C38 C41 4.8(14) . . . . ?
C11 N12 C37 C36 5.1(17) . . . . ?
C11 N12 C37 C59 179.0(11) . . . . ?
C11 C19 C25 C36 1(2) . . . . ?
C11 C19 C25 C39 -174.5(13) . . . . ?
C11 C23 C32 C35 176.6(14) . . . . ?
N12 C11 C19 C25 7(2) . . . . ?
N12 C11 C23 N6 4(2) . . . . ?
N12 C11 C23 C32 -175.2(14) . . . . ?
N12 C37 C59 C6 166.8(9) . . . . ?
C13 C71 C104 C47 176.9(10) . . . . ?
C13 C6 C24 C18 -56.2(13) . . . . ?
C14 N3 C49 C43 3(2) . . . . ?
C14 C10 N15 Re1 1.4(12) . . . . ?
C14 C10 N15 C38 -176.1(10) . . . . ?
C14 C10 C20 C16 173.7(12) . . . . ?
C14 C27 C34 C43 1(2) . . . . ?
N15 C10 C14 N3 4.3(16) . . . . ?
N15 C10 C14 C27 -177.8(11) . . . . ?
N15 C10 C20 C16 -4(2) . . . . ?
N15 C38 C40 C70 172.8(8) . . . . ?
N15 C38 C41 C16 -8.9(17) . . . . ?
N15 C38 C41 C48 172.3(10) . . . . ?
C16 C41 C48 C22 166.8(12) . . . . ?
C19 C11 N12 Re2 169.8(11) . . . . ?
C19 C11 N12 C37 -9.7(19) . . . . ?
C19 C11 C23 N6 -176.2(13) . . . . ?
C19 C11 C23 C32 5(2) . . . . ?
C19 C25 C36 C37 -5(2) . . . . ?
C19 C25 C36 C52 172.3(12) . . . . ?
C20 C10 C14 N3 -173.3(12) . . . . ?
C20 C10 C14 C27 5(2) . . . . ?
C20 C10 N15 Re1 179.0(10) . . . . ?
C20 C10 N15 C38 1.6(16) . . . . ?
C20 C16 C41 C38 6.5(18) . . . . ?
C20 C16 C41 C48 -174.6(11) . . . . ?
C22 C67 C2 C46 -174.2(9) . . . . ?
C22 C70 C1 C60 -56.8(10) . . . . ?
C23 N6 C51 C44 1(2) . . . . ?
C23 C11 N12 Re2 -10.1(16) . . . . ?
C23 C11 N12 C37 170.5(12) . . . . ?
C23 C11 C19 C25 -173.4(13) . . . . ?
C23 C32 C35 C44 1(2) . . . . ?
C25 C36 C37 N12 2.3(18) . . . . ?
C25 C36 C37 C59 -171.4(11) . . . . ?
C25 C36 C52 C13 155.2(13) . . . . ?
C26 C50 C5 C56 -162.7(8) . . . . ?
C26 C60 C1 C70 56.1(10) . . . . ?
C26 C67 C2 C46 55.7(11) . . . . ?
C27 C34 C43 C49 0(2) . . . . ?
C28 C46 C2 C67 -54.0(13) . . . . ?
C28 C50 C5 C56 -33.3(9) . . . . ?
C31 C71 C104 C47 47.5(13) . . . . ?
C31 C12 C17 C15 -156.9(9) . . . . ?
C32 C35 C44 C51 1(2) . . . . ?
C33 C47 C104 C71 -52.8(15) . . . . ?
C33 C82 C15 C17 25.1(10) . . . . ?
C33 C12 C17 C15 -30.5(10) . . . . ?
C34 C43 C49 N3 -2(2) . . . . ?
C35 C44 C51 N6 -2(2) . . . . ?
C36 C37 C59 C6 -19.3(14) . . . . ?
C37 C36 C52 C13 -27.4(16) . . . . ?
C37 C59 C6 C13 43.3(13) . . . . ?
C37 C59 C6 C24 168.0(9) . . . . ?
C38 C40 C70 C22 44.1(10) . . . . ?
C38 C40 C70 C1 170.8(7) . . . . ?
C38 C41 C48 C22 -14.3(16) . . . . ?
C39 C25 C36 C37 170.1(12) . . . . ?
C39 C25 C36 C52 -12(2) . . . . ?
C40 C38 C41 C16 171.3(11) . . . . ?
C40 C38 C41 C48 -7.6(16) . . . . ?
C40 C70 C1 C60 177.2(7) . . . . ?
C41 C16 C20 C10 0(2) . . . . ?
C41 C38 C40 C70 -7.3(13) . . . . ?
C42 C16 C20 C10 -178.0(12) . . . . ?
C42 C16 C41 C38 -176.1(12) . . . . ?
C42 C16 C41 C48 2.9(19) . . . . ?
C46 C28 C50 C26 -58.6(12) . . . . ?
C46 C28 C50 C5 168.0(9) . . . . ?
C46 C28 C79 O5 79.9(13) . . . . ?
C46 C28 C79 C56 -158.7(10) . . . . ?
C47 C33 C82 O4 77.3(15) . . . . ?
C47 C33 C82 C15 -161.0(11) . . . . ?
C47 C33 C12 C31 -60.9(14) . . . . ?
C47 C33 C12 C17 168.4(10) . . . . ?
C48 C22 C67 C26 -167.0(9) . . . . ?
C48 C22 C67 C2 64.0(12) . . . . ?
C48 C22 C70 C40 -63.3(11) . . . . ?
C48 C22 C70 C1 171.3(8) . . . . ?
C49 N3 C14 C10 176.0(11) . . . . ?
C49 N3 C14 C27 -2.0(19) . . . . ?
C50 C26 C60 C1 -172.9(8) . . . . ?
C50 C26 C67 C22 173.3(9) . . . . ?
C50 C26 C67 C2 -56.0(10) . . . . ?
C50 C28 C46 C2 53.3(13) . . . . ?
C50 C28 C79 O5 -164.7(8) . . . . ?
C50 C28 C79 C56 -43.4(9) . . . . ?
C51 N6 C23 C11 -178.1(13) . . . . ?
C51 N6 C23 C32 1(2) . . . . ?
C52 C13 C71 C31 -178.9(10) . . . . ?
C52 C13 C71 C104 51.4(13) . . . . ?
C52 C13 C6 C59 -57.5(13) . . . . ?
C52 C13 C6 C24 178.7(9) . . . . ?
C52 C36 C37 N12 -175.2(10) . . . . ?
C52 C36 C37 C59 11.1(16) . . . . ?
C59 C6 C24 C18 177.9(8) . . . . ?
C60 C26 C50 C28 -178.1(9) . . . . ?
C60 C26 C50 C5 -53.1(12) . . . . ?
C60 C26 C67 C22 50.9(12) . . . . ?
C60 C26 C67 C2 -178.3(8) . . . . ?
C62 C13 C52 C36 -70.5(12) . . . . ?
C62 C13 C71 C31 61.6(12) . . . . ?
C62 C13 C71 C104 -68.2(12) . . . . ?
C62 C13 C6 C59 59.7(12) . . . . ?
C62 C13 C6 C24 -64.1(12) . . . . ?
C67 C22 C48 C41 167.2(9) . . . . ?
C67 C22 C70 C40 178.7(8) . . . . ?
C67 C22 C70 C1 53.3(11) . . . . ?
C67 C26 C50 C28 59.8(11) . . . . ?
C67 C26 C50 C5 -175.3(8) . . . . ?
C67 C26 C60 C1 -53.2(11) . . . . ?
C70 C22 C48 C41 48.2(13) . . . . ?
C70 C22 C67 C26 -50.5(12) . . . . ?
C70 C22 C67 C2 -179.5(8) . . . . ?
C71 C13 C52 C36 167.6(10) . . . . ?
C71 C13 C6 C59 -178.4(9) . . . . ?
C71 C13 C6 C24 57.9(13) . . . . ?
C71 C31 C12 C33 55.3(13) . . . . ?
C71 C31 C12 C17 177.4(8) . . . . ?
C71 C31 C18 C24 -54.1(14) . . . . ?
C79 C28 C46 C2 163.1(9) . . . . ?
C79 C28 C50 C26 -179.1(8) . . . . ?
C79 C28 C50 C5 47.5(9) . . . . ?
C79 C56 C5 C50 5.6(9) . . . . ?
C82 C33 C47 C104 170.3(10) . . . . ?
C82 C33 C12 C31 176.6(10) . . . . ?
C82 C33 C12 C17 46.0(11) . . . . ?
C3 C22 C48 C41 -71.9(12) . . . . ?
C3 C22 C67 C26 72.6(11) . . . . ?
C3 C22 C67 C2 -56.4(11) . . . . ?
C3 C22 C70 C40 56.0(10) . . . . ?
C3 C22 C70 C1 -69.5(10) . . . . ?
C45 C33 C47 C104 -65.6(14) . . . . ?
C45 C33 C82 O4 -47.9(13) . . . . ?
C45 C33 C82 C15 73.7(10) . . . . ?
C45 C33 C12 C31 61.9(13) . . . . ?
C45 C33 C12 C17 -68.7(11) . . . . ?
C12 C31 C71 C13 -178.2(9) . . . . ?
C12 C31 C71 C104 -48.2(13) . . . . ?
C12 C31 C18 C24 -177.2(11) . . . . ?
C12 C33 C47 C104 57.8(14) . . . . ?
C12 C33 C82 O4 -165.2(10) . . . . ?
C12 C33 C82 C15 -43.5(11) . . . . ?
C12 C17 C15 C82 3.5(10) . . . . ?
C5 C56 C79 O5 150.4(8) . . . . ?
C5 C56 C79 C28 24.0(10) . . . . ?
C6 C13 C52 C36 49.2(14) . . . . ?
C6 C13 C71 C31 -60.3(13) . . . . ?
C6 C13 C71 C104 170.0(9) . . . . ?
C6 C24 C18 C31 54.0(14) . . . . ?
C4 C28 C46 C2 -72.0(13) . . . . ?
C4 C28 C50 C26 64.4(12) . . . . ?
C4 C28 C50 C5 -69.0(10) . . . . ?
C4 C28 C79 O5 -45.2(12) . . . . ?
C4 C28 C79 C56 76.2(10) . . . . ?
C18 C31 C71 C13 58.3(13) . . . . ?
C18 C31 C71 C104 -171.6(9) . . . . ?
C18 C31 C12 C33 177.3(11) . . . . ?
C18 C31 C12 C17 -60.7(14) . . . . ?
