#------------------------------------------------------------------------------
#$Date: 2022-04-20 02:12:45 +0300 (Wed, 20 Apr 2022) $
#$Revision: 274589 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/00/7710073.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_7710073
loop_
_publ_author_name
'Estrada, Alexander Louis'
'Wititsuwannakul, Taveechai'
'Kromm, Klemenz'
'Hampel, Frank'
'Hall, Michael B.'
'Gladysz, John'
_publ_section_title
;
 Syntheses, Rearrangements, and Structural Analyses of Unsaturated
 Nitrogen Donor Ligands Derived from Diphenyldiazomethane and the Chiral
 Rhenium Lewis Acid [(η5-C5H5)Re(NO)(PPh3)]+
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00890D
_journal_year                    2022
_chemical_formula_moiety         'C36 H29 N3 O P Re, C H2 Cl2'
_chemical_formula_sum            'C37 H31 Cl2 N3 O P Re'
_chemical_formula_weight         821.72
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2021-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_audit_update_record
;
2022-03-16 deposited with the CCDC.	2022-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.4775(2)
_cell_length_b                   18.2342(5)
_cell_length_c                   34.1669(7)
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     6527.5(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       Collect
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.1047
_diffrn_reflns_Laue_measured_fraction_full 0.990
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            10292
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.234
_exptl_absorpt_coefficient_mu    3.971
_exptl_absorpt_correction_T_max  0.6922
_exptl_absorpt_correction_T_min  0.5039
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3248
_exptl_crystal_recrystallization_method
'The material was recrystallised from a mixture of DCM and hexane  by solvent layering'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.913
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0416
_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)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0793
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3439
_reflns_number_total             5709
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00890d3.cif
_cod_data_source_block           klk12
_cod_database_code               7710073
_shelx_shelxl_version_number     2018/3
_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   0.692
_shelx_estimated_absorpt_t_min   0.504
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All Cl(H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,H,
  H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C13) = Uanis(C15) = Uanis(C11)
Uanis(C12) = Uanis(C11) = Uanis(C15) = Uanis(C14) = Uanis(C13)
3.a Riding coordinates:
 Cl11(H11,H12,H13,H14,H15,H22,H23,H24,H25,H26,H32,H33,H34,H35,H36,H42,H43,H44,
 H45,H46,H52,H53,H54,H55,H56,H63,H64,H65,H66)
3.b Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B)
;
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a glass fibre in perfluoroether oil'
_olex2_submission_original_sample_id 'KK III / 10'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 1.21430(3) 0.15365(2) 0.61221(2) 0.01937(9) Uani 1 1 d . . . . .
P1 P 1.06303(17) 0.20188(10) 0.56756(4) 0.0197(4) Uani 1 1 d . . . . .
O1 O 1.4037(4) 0.1549(3) 0.54808(12) 0.0378(13) Uani 1 1 d . . . . .
N1 N 1.3278(5) 0.1597(3) 0.57446(14) 0.0257(14) Uani 1 1 d . . . . .
N10 N 1.2181(6) 0.2575(3) 0.63840(13) 0.0213(13) Uani 1 1 d . . . . .
C11 C 1.0816(7) 0.0912(4) 0.65425(18) 0.0316(9) Uani 1 1 d . . . . .
N11 N 1.1080(5) 0.2950(3) 0.64790(13) 0.0186(14) Uani 1 1 d . . . . .
C12 C 1.1862(7) 0.1122(4) 0.67695(19) 0.0316(9) Uani 1 1 d . . . . .
C13 C 1.2978(7) 0.0808(4) 0.66171(18) 0.0316(9) Uani 1 1 d . . . . .
C14 C 1.2605(7) 0.0377(4) 0.62736(18) 0.0316(9) Uani 1 1 d . . . . .
C15 C 1.1249(7) 0.0431(4) 0.62359(17) 0.0316(9) Uani 1 1 d . . . . .
C21 C 1.0837(6) 0.1638(4) 0.51828(17) 0.0199(16) Uani 1 1 d . . . . .
C22 C 1.0687(7) 0.2068(4) 0.48522(18) 0.0310(19) Uani 1 1 d . . . . .
C23 C 1.0813(8) 0.1750(4) 0.44811(19) 0.039(2) Uani 1 1 d . . . . .
C24 C 1.1071(7) 0.1022(4) 0.44402(19) 0.037(2) Uani 1 1 d . . . . .
C25 C 1.1254(7) 0.0586(4) 0.47684(19) 0.0323(19) Uani 1 1 d . . . . .
C26 C 1.1130(7) 0.0894(4) 0.51405(18) 0.0305(19) Uani 1 1 d . . . . .
C31 C 0.8971(6) 0.1811(3) 0.57968(17) 0.0161(16) Uani 1 1 d . . . . .
C32 C 0.8191(6) 0.1443(4) 0.55356(18) 0.0237(18) Uani 1 1 d . . . . .
C33 C 0.6975(7) 0.1209(4) 0.5650(2) 0.0305(18) Uani 1 1 d . . . . .
C34 C 0.6553(7) 0.1346(4) 0.6026(2) 0.035(2) Uani 1 1 d . . . . .
C35 C 0.7321(7) 0.1731(4) 0.62855(18) 0.0272(19) Uani 1 1 d . . . . .
C36 C 0.8518(7) 0.1978(4) 0.61714(18) 0.0264(17) Uani 1 1 d . . . . .
C41 C 1.0704(7) 0.3006(4) 0.55824(16) 0.0202(17) Uani 1 1 d . . . . .
C42 C 0.9640(6) 0.3434(4) 0.55225(17) 0.0272(18) Uani 1 1 d . . . . .
C43 C 0.9764(7) 0.4183(4) 0.54382(18) 0.033(2) Uani 1 1 d . . . . .
C44 C 1.0984(8) 0.4489(4) 0.54083(18) 0.034(2) Uani 1 1 d . . . . .
C45 C 1.2052(7) 0.4061(4) 0.54675(18) 0.0316(19) Uani 1 1 d . . . . .
C46 C 1.1923(7) 0.3314(4) 0.55527(17) 0.0251(18) Uani 1 1 d . . . . .
C50 C 1.1423(7) 0.3552(4) 0.66722(16) 0.0221(17) Uani 1 1 d . . . . .
C51 C 1.0421(7) 0.4072(4) 0.68052(18) 0.0227(18) Uani 1 1 d . . . . .
C52 C 0.9349(7) 0.4203(4) 0.65700(19) 0.034(2) Uani 1 1 d . . . . .
C53 C 0.8430(7) 0.4697(4) 0.6686(2) 0.047(2) Uani 1 1 d . . . . .
C54 C 0.8576(8) 0.5082(4) 0.7039(2) 0.041(2) Uani 1 1 d . . . . .
C55 C 0.9629(8) 0.4953(4) 0.7267(2) 0.040(2) Uani 1 1 d . . . . .
C56 C 1.0552(7) 0.4449(4) 0.71578(17) 0.0293(19) Uani 1 1 d . . . . .
C61 C 1.3201(6) 0.2963(4) 0.65140(17) 0.0219(18) Uani 1 1 d . . . . .
C62 C 1.2745(7) 0.3594(4) 0.67052(16) 0.0170(16) Uani 1 1 d . . . . .
C63 C 1.3649(7) 0.4103(4) 0.68614(17) 0.0234(17) Uani 1 1 d . . . . .
C64 C 1.4930(7) 0.3964(4) 0.68115(19) 0.0295(19) Uani 1 1 d . . . . .
C65 C 1.5362(6) 0.3327(4) 0.66146(19) 0.0285(19) Uani 1 1 d . . . . .
C66 C 1.4508(7) 0.2823(4) 0.64676(16) 0.0251(18) Uani 1 1 d . . . . .
C100 C 0.9190(7) 0.2627(4) 0.7418(2) 0.048(2) Uani 1 1 d . . . . .
H10A H 0.976129 0.278372 0.720251 0.057 Uiso 1 1 calc R U . . .
H10B H 0.941787 0.291422 0.765328 0.057 Uiso 1 1 calc R U . . .
Cl10 Cl 0.7628(2) 0.28214(17) 0.72896(6) 0.0872(9) Uani 1 1 d . . . . .
Cl11 Cl 0.9446(3) 0.17070(12) 0.75118(7) 0.0863(9) Uani 1 1 d . . . . .
H11 H 0.990613 0.104283 0.659047 0.104 Uiso 1 1 d R U . . .
H12 H 1.182513 0.144463 0.699147 0.104 Uiso 1 1 d R U . . .
H13 H 1.384263 0.085353 0.673287 0.104 Uiso 1 1 d R U . . .
H14 H 1.316383 0.005943 0.612267 0.104 Uiso 1 1 d R U . . .
H15 H 1.071253 0.017583 0.605337 0.104 Uiso 1 1 d R U . . .
H22 H 1.054673 0.259654 0.488087 0.104 Uiso 1 1 d R U . . .
H23 H 1.068173 0.205423 0.424697 0.104 Uiso 1 1 d R U . . .
H24 H 1.113543 0.080163 0.417567 0.104 Uiso 1 1 d R U . . .
H25 H 1.150523 0.007053 0.473677 0.104 Uiso 1 1 d R U . . .
H26 H 1.125043 0.058043 0.537357 0.104 Uiso 1 1 d R U . . .
H32 H 0.848883 0.135203 0.527107 0.104 Uiso 1 1 d R U . . .
H33 H 0.645013 0.093513 0.546257 0.104 Uiso 1 1 d R U . . .
H34 H 0.570123 0.118483 0.610477 0.104 Uiso 1 1 d R U . . .
H35 H 0.702733 0.181304 0.655597 0.104 Uiso 1 1 d R U . . .
H36 H 0.906013 0.227433 0.635337 0.104 Uiso 1 1 d R U . . .
H42 H 0.879573 0.320034 0.554237 0.104 Uiso 1 1 d R U . . .
H43 H 0.899403 0.448434 0.541147 0.104 Uiso 1 1 d R U . . .
H44 H 1.109543 0.500064 0.533857 0.104 Uiso 1 1 d R U . . .
H45 H 1.291363 0.428364 0.545237 0.104 Uiso 1 1 d R U . . .
H46 H 1.267513 0.299674 0.559467 0.104 Uiso 1 1 d R U . . .
H52 H 0.927943 0.393924 0.631917 0.104 Uiso 1 1 d R U . . .
H53 H 0.766083 0.476854 0.652937 0.104 Uiso 1 1 d R U . . .
H54 H 0.794013 0.543974 0.712217 0.104 Uiso 1 1 d R U . . .
H55 H 0.971683 0.521683 0.751747 0.104 Uiso 1 1 d R U . . .
H56 H 1.129053 0.435264 0.732737 0.104 Uiso 1 1 d R U . . .
H63 H 1.339023 0.453434 0.700217 0.104 Uiso 1 1 d R U . . .
H64 H 1.555843 0.430624 0.692447 0.104 Uiso 1 1 d R U . . .
H65 H 1.626703 0.325764 0.657737 0.104 Uiso 1 1 d R U . . .
H66 H 1.481063 0.236423 0.634587 0.104 Uiso 1 1 d 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'
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'
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
N1 Re1 P1 87.53(15) . . ?
N1 Re1 N10 104.1(2) . . ?
N1 Re1 C11 153.9(3) . . ?
N1 Re1 C12 142.5(2) . . ?
N1 Re1 C13 108.4(2) . . ?
N1 Re1 C14 94.7(2) . . ?
N1 Re1 C15 117.6(2) . . ?
N10 Re1 P1 87.26(15) . . ?
N10 Re1 C11 101.1(2) . . ?
N10 Re1 C12 83.8(2) . . ?
N10 Re1 C13 101.5(2) . . ?
N10 Re1 C14 138.9(2) . . ?
N10 Re1 C15 137.9(2) . . ?
C11 Re1 P1 100.46(18) . . ?
C11 Re1 C12 34.9(2) . . ?
C11 Re1 C13 59.3(3) . . ?
C12 Re1 P1 129.79(18) . . ?
C13 Re1 P1 158.97(18) . . ?
C13 Re1 C12 34.9(2) . . ?
C14 Re1 P1 130.27(18) . . ?
C14 Re1 C11 61.1(2) . . ?
C14 Re1 C12 60.3(2) . . ?
C14 Re1 C13 37.5(2) . . ?
C14 Re1 C15 37.1(2) . . ?
C15 Re1 P1 99.49(17) . . ?
C15 Re1 C11 36.8(2) . . ?
C15 Re1 C12 60.0(2) . . ?
C15 Re1 C13 61.3(2) . . ?
C21 P1 Re1 111.8(2) . . ?
C31 P1 Re1 114.4(2) . . ?
C31 P1 C21 104.0(3) . . ?
C31 P1 C41 106.5(3) . . ?
C41 P1 Re1 116.7(2) . . ?
C41 P1 C21 102.0(3) . . ?
O1 N1 Re1 172.2(5) . . ?
N11 N10 Re1 122.2(4) . . ?
C61 N10 Re1 128.8(5) . . ?
C61 N10 N11 108.9(5) . . ?
Re1 C11 H11 124.2 . . ?
C12 C11 Re1 74.7(4) . . ?
C12 C11 C15 108.9(7) . . ?
C12 C11 H11 126.4 . . ?
C15 C11 Re1 69.9(4) . . ?
C15 C11 H11 124.6 . . ?
C50 N11 N10 107.5(5) . . ?
Re1 C12 H12 123.4 . . ?
C11 C12 Re1 70.4(4) . . ?
C11 C12 C13 109.6(6) . . ?
C11 C12 H12 125.1 . . ?
C13 C12 Re1 71.2(4) . . ?
C13 C12 H12 125.2 . . ?
Re1 C13 H13 125.9 . . ?
C12 C13 Re1 73.9(4) . . ?
C12 C13 C14 107.1(6) . . ?
C12 C13 H13 125.4 . . ?
C14 C13 Re1 67.9(4) . . ?
C14 C13 H13 127.4 . . ?
Re1 C14 H14 124.9 . . ?
C13 C14 Re1 74.6(4) . . ?
C13 C14 H14 125.7 . . ?
C15 C14 Re1 72.4(4) . . ?
C15 C14 C13 107.4(6) . . ?
C15 C14 H14 126.3 . . ?
Re1 C15 H15 124.3 . . ?
C11 C15 Re1 73.3(4) . . ?
C11 C15 H15 125.7 . . ?
C14 C15 Re1 70.4(4) . . ?
C14 C15 C11 106.8(6) . . ?
C14 C15 H15 127.4 . . ?
C22 C21 P1 121.5(5) . . ?
C22 C21 C26 119.3(6) . . ?
C26 C21 P1 119.2(5) . . ?
C21 C22 C23 119.6(7) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.0(6) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 120.2(6) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C26 119.5(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 H26 120.4 . . ?
C25 C26 C21 120.3(6) . . ?
C25 C26 H26 119.3 . . ?
C32 C31 P1 121.1(5) . . ?
C32 C31 C36 119.7(6) . . ?
C36 C31 P1 119.1(5) . . ?
C31 C32 C33 120.4(6) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 119.6(6) . . ?
C34 C33 H33 121.4 . . ?
C33 C34 C35 120.1(6) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 120.3 . . ?
C34 C35 C36 120.5(6) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 119.6(6) . . ?
C35 C36 H36 120.9 . . ?
C42 C41 P1 123.3(6) . . ?
C42 C41 C46 120.0(6) . . ?
C46 C41 P1 116.6(6) . . ?
C41 C42 C43 120.5(7) . . ?
C41 C42 H42 118.2 . . ?
C43 C42 H42 121.3 . . ?
C42 C43 H43 119.2 . . ?
C44 C43 C42 119.3(7) . . ?
C44 C43 H43 121.5 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 120.3(7) . . ?
C45 C44 H44 118.9 . . ?
C44 C45 C46 120.2(7) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.7(7) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 121.5 . . ?
N11 C50 C51 119.2(7) . . ?
N11 C50 C62 110.8(6) . . ?
C62 C50 C51 130.0(7) . . ?
C52 C51 C50 119.9(6) . . ?
C56 C51 C50 120.7(6) . . ?
C56 C51 C52 119.4(7) . . ?
C51 C52 H52 118.4 . . ?
C53 C52 C51 120.5(7) . . ?
C53 C52 H52 121.2 . . ?
C52 C53 C54 119.9(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 119.6 . . ?
C53 C54 H54 120.7 . . ?
C55 C54 C53 119.3(7) . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 121.6(7) . . ?
C54 C55 H55 119.0 . . ?
C56 C55 H55 119.4 . . ?
C51 C56 H56 119.9 . . ?
C55 C56 C51 119.4(7) . . ?
C55 C56 H56 120.7 . . ?
N10 C61 C62 108.1(6) . . ?
N10 C61 C66 129.6(7) . . ?
C66 C61 C62 122.2(7) . . ?
C50 C62 C61 104.7(6) . . ?
C50 C62 C63 136.6(7) . . ?
C61 C62 C63 118.7(7) . . ?
C62 C63 H63 122.1 . . ?
C64 C63 C62 118.7(6) . . ?
C64 C63 H63 119.2 . . ?
C63 C64 C65 121.4(7) . . ?
C63 C64 H64 119.1 . . ?
C65 C64 H64 119.4 . . ?
C64 C65 H65 118.9 . . ?
C66 C65 C64 120.8(6) . . ?
C66 C65 H65 120.2 . . ?
C61 C66 H66 121.1 . . ?
C65 C66 C61 118.2(7) . . ?
C65 C66 H66 120.7 . . ?
H10A C100 H10B 107.8 . . ?
Cl10 C100 H10A 109.0 . . ?
Cl10 C100 H10B 109.0 . . ?
Cl11 C100 H10A 109.0 . . ?
Cl11 C100 H10B 109.0 . . ?
Cl11 C100 Cl10 113.1(5) . . ?
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 2.3692(17) . ?
Re1 N1 1.758(5) . ?
Re1 N10 2.095(5) . ?
Re1 C11 2.301(6) . ?
Re1 C12 2.356(6) . ?
Re1 C13 2.322(6) . ?
Re1 C14 2.231(7) . ?
Re1 C15 2.257(7) . ?
P1 C21 1.834(6) . ?
P1 C31 1.826(6) . ?
P1 C41 1.829(6) . ?
O1 N1 1.205(6) . ?
N10 N11 1.379(7) . ?
N10 C61 1.356(8) . ?
C11 C12 1.396(9) . ?
C11 C15 1.439(8) . ?
C11 H11 0.9968 . ?
N11 C50 1.330(7) . ?
C12 C13 1.403(9) . ?
C12 H12 0.9602 . ?
C13 C14 1.465(9) . ?
C13 H13 0.9924 . ?
C14 C15 1.429(9) . ?
C14 H14 0.9713 . ?
C15 H15 0.9600 . ?
C21 C22 1.383(8) . ?
C21 C26 1.400(8) . ?
C22 C23 1.401(8) . ?
C22 H22 0.9798 . ?
C23 C24 1.361(9) . ?
C23 H23 0.9833 . ?
C24 C25 1.389(9) . ?
C24 H24 0.9915 . ?
C25 C26 1.396(8) . ?
C25 H25 0.9814 . ?
C26 H26 0.9880 . ?
C31 C32 1.385(8) . ?
C31 C36 1.398(8) . ?
C32 C33 1.399(8) . ?
C32 H32 0.9704 . ?
C33 C34 1.382(8) . ?
C33 H33 0.9795 . ?
C34 C35 1.388(9) . ?
C34 H34 0.9780 . ?
C35 C36 1.389(9) . ?
C35 H35 0.9853 . ?
C36 H36 1.0005 . ?
C41 C42 1.376(8) . ?
C41 C46 1.399(8) . ?
C42 C43 1.403(9) . ?
C42 H42 0.9837 . ?
C43 C44 1.398(9) . ?
C43 H43 0.9804 . ?
C44 C45 1.379(9) . ?
C44 H44 0.9691 . ?
C45 C46 1.399(8) . ?
C45 H45 0.9913 . ?
C46 H46 0.9889 . ?
C50 C51 1.485(9) . ?
C50 C62 1.392(9) . ?
C51 C52 1.402(9) . ?
C51 C56 1.394(8) . ?
C52 C53 1.377(9) . ?
C52 H52 0.9851 . ?
C53 C54 1.404(9) . ?
C53 H53 0.9762 . ?
C54 C55 1.370(10) . ?
C54 H54 0.9750 . ?
C55 C56 1.385(9) . ?
C55 H55 0.9873 . ?
C56 H56 0.9823 . ?
C61 C62 1.408(9) . ?
C61 C66 1.402(8) . ?
C62 C63 1.430(9) . ?
C63 C64 1.376(9) . ?
C63 H63 0.9603 . ?
C64 C65 1.417(9) . ?
C64 H64 0.9853 . ?
C65 C66 1.378(9) . ?
C65 H65 0.9648 . ?
C66 H66 0.9862 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 Cl10 1.731(7) . ?
C100 Cl11 1.729(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Re1 P1 C21 C22 -141.3(5) . . . . ?
Re1 P1 C21 C26 39.9(6) . . . . ?
Re1 P1 C31 C32 -122.3(5) . . . . ?
Re1 P1 C31 C36 52.7(6) . . . . ?
Re1 P1 C41 C42 -143.7(5) . . . . ?
Re1 P1 C41 C46 39.7(5) . . . . ?
Re1 N10 N11 C50 174.2(4) . . . . ?
Re1 N10 C61 C62 -173.8(4) . . . . ?
Re1 N10 C61 C66 8.7(10) . . . . ?
Re1 C11 C12 C13 -60.7(5) . . . . ?
Re1 C11 C15 C14 62.8(5) . . . . ?
Re1 C12 C13 C14 -60.0(4) . . . . ?
Re1 C13 C14 C15 -65.5(5) . . . . ?
Re1 C14 C15 C11 -64.7(5) . . . . ?
P1 C21 C22 C23 -177.9(5) . . . . ?
P1 C21 C26 C25 178.0(5) . . . . ?
P1 C31 C32 C33 172.2(5) . . . . ?
P1 C31 C36 C35 -171.0(5) . . . . ?
P1 C41 C42 C43 -177.6(5) . . . . ?
P1 C41 C46 C45 177.7(4) . . . . ?
N10 N11 C50 C51 178.8(5) . . . . ?
N10 N11 C50 C62 0.7(7) . . . . ?
N10 C61 C62 C50 -0.8(7) . . . . ?
N10 C61 C62 C63 -178.6(5) . . . . ?
N10 C61 C66 C65 177.0(6) . . . . ?
C11 C12 C13 Re1 60.2(5) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
N11 N10 C61 C62 1.3(6) . . . . ?
N11 N10 C61 C66 -176.2(6) . . . . ?
N11 C50 C51 C52 -37.0(9) . . . . ?
N11 C50 C51 C56 144.8(6) . . . . ?
N11 C50 C62 C61 0.1(7) . . . . ?
N11 C50 C62 C63 177.2(6) . . . . ?
C12 C11 C15 Re1 -65.1(5) . . . . ?
C12 C11 C15 C14 -2.2(8) . . . . ?
C12 C13 C14 Re1 64.0(5) . . . . ?
C12 C13 C14 C15 -1.5(7) . . . . ?
C13 C14 C15 Re1 67.0(5) . . . . ?
C13 C14 C15 C11 2.3(7) . . . . ?
C15 C11 C12 Re1 62.0(5) . . . . ?
C15 C11 C12 C13 1.3(8) . . . . ?
C21 P1 C31 C32 0.0(6) . . . . ?
C21 P1 C31 C36 175.0(5) . . . . ?
C21 P1 C41 C42 94.2(5) . . . . ?
C21 P1 C41 C46 -82.5(5) . . . . ?
C21 C22 C23 C24 0.5(12) . . . . ?
C22 C21 C26 C25 -0.8(10) . . . . ?
C22 C23 C24 C25 -2.0(12) . . . . ?
C23 C24 C25 C26 2.0(11) . . . . ?
C24 C25 C26 C21 -0.6(10) . . . . ?
C26 C21 C22 C23 0.9(10) . . . . ?
C31 P1 C21 C22 94.7(6) . . . . ?
C31 P1 C21 C26 -84.1(6) . . . . ?
C31 P1 C41 C42 -14.5(6) . . . . ?
C31 P1 C41 C46 168.8(4) . . . . ?
C31 C32 C33 C34 -0.1(10) . . . . ?
C32 C31 C36 C35 4.0(10) . . . . ?
C32 C33 C34 C35 1.7(11) . . . . ?
C33 C34 C35 C36 -0.4(11) . . . . ?
C34 C35 C36 C31 -2.5(10) . . . . ?
C36 C31 C32 C33 -2.7(10) . . . . ?
C41 P1 C21 C22 -15.9(6) . . . . ?
C41 P1 C21 C26 165.3(5) . . . . ?
C41 P1 C31 C32 107.3(5) . . . . ?
C41 P1 C31 C36 -77.8(5) . . . . ?
C41 C42 C43 C44 1.2(10) . . . . ?
C42 C41 C46 C45 0.9(9) . . . . ?
C42 C43 C44 C45 -1.0(10) . . . . ?
C43 C44 C45 C46 0.9(10) . . . . ?
C44 C45 C46 C41 -0.8(9) . . . . ?
C46 C41 C42 C43 -1.1(9) . . . . ?
C50 C51 C52 C53 -178.4(7) . . . . ?
C50 C51 C56 C55 177.4(6) . . . . ?
C50 C62 C63 C64 -175.5(7) . . . . ?
C51 C50 C62 C61 -177.8(6) . . . . ?
C51 C50 C62 C63 -0.6(12) . . . . ?
C51 C52 C53 C54 1.0(11) . . . . ?
C52 C51 C56 C55 -0.8(10) . . . . ?
C52 C53 C54 C55 -0.7(12) . . . . ?
C53 C54 C55 C56 -0.3(11) . . . . ?
C54 C55 C56 C51 1.1(11) . . . . ?
C56 C51 C52 C53 -0.2(11) . . . . ?
C61 N10 N11 C50 -1.3(6) . . . . ?
C61 C62 C63 C64 1.4(9) . . . . ?
C62 C50 C51 C52 140.7(7) . . . . ?
C62 C50 C51 C56 -37.5(10) . . . . ?
C62 C61 C66 C65 -0.2(9) . . . . ?
C62 C63 C64 C65 -0.8(10) . . . . ?
C63 C64 C65 C66 -0.3(10) . . . . ?
C64 C65 C66 C61 0.8(9) . . . . ?
C66 C61 C62 C50 176.9(6) . . . . ?
C66 C61 C62 C63 -0.9(9) . . . . ?
