#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:05:04 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262643 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/64/7706491.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_7706491
loop_
_publ_author_name
'Ouellette, Erik T.'
'Carpentier, Ambre'
'Joseph Brackbill, I.'
'Lohrey, Trevor D.'
'Douair, Iskander'
'Maron, Laurent'
'Bergman, Robert G.'
'Arnold, John'
_publ_section_title
;
 σ or π? Bonding interactions in a series of rhenium metallotetrylenes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2083
_journal_page_last               2092
_journal_paper_doi               10.1039/d1dt00129a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C49 H69 N6 Re Si'
_chemical_formula_sum            'C49 H69 N6 Re Si'
_chemical_formula_weight         956.39
_chemical_name_systematic        (η5-Cp)(BDI)Re(μ-N2)Si[PhC(NtBu)2]
_chemical_properties_physical    Air-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.580(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.5200(7)
_cell_length_b                   25.1968(12)
_cell_length_c                   14.1374(7)
_cell_measurement_reflns_used    69801
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.851
_cell_measurement_theta_min      1.781
_cell_volume                     4718.0(4)
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7288
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            69801
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.851
_diffrn_reflns_theta_min         1.781
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1015 before and 0.0781 after correction.
The Ratio of minimum to maximum transmission is 0.7967.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         10.121
_refine_diff_density_min         -2.644
_refine_diff_density_rms         0.169
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.150
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         10424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.150
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0676
_refine_ls_shift/su_max          0.027
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+69.5929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1455
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9271
_reflns_number_total             10424
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00129a2.cif
_cod_data_source_block           1c_ReN2Si
_cod_depositor_comments
'Adding full bibliography for 7706490--7706495.cif.'
_cod_database_code               7706491
_shelx_shelxl_version_number     2014/7
_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   0.850
_shelx_estimated_absorpt_t_min   0.730
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C32(H32), C20(H20), C29(H29), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C1(H1), C13(H13), C5(H5), C25(H25), C26(H26), C37(H37),
 C3(H3), C27(H27), C14(H14), C4(H4), C41(H41), C15(H15), C39(H39), C40(H40),
 C38(H38)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C22(H22A,H22B,H22C), C33(H33A,H33B,
 H33C), C21(H21A,H21B,H21C), C34(H34A,H34B,H34C), C19(H19A,H19B,H19C), C30(H30A,
 H30B,H30C), C31(H31A,H31B,H31C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C),
 C43(H43A,H43B,H43C), C49(H49A,H49B,H49C), C18(H18A,H18B,H18C), C48(H48A,H48B,
 H48C), C47(H47A,H47B,H47C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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_
_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 0.73785(2) 0.46775(2) 0.17397(2) 0.02219(9) Uani 1 1 d . . . . .
Si1 Si 0.63117(17) 0.31311(9) 0.2762(2) 0.0375(5) Uani 1 1 d . . . . .
N1 N 0.7141(4) 0.5149(2) 0.2923(4) 0.0216(12) Uani 1 1 d . . . . .
N2 N 0.8809(4) 0.4511(2) 0.2646(4) 0.0231(12) Uani 1 1 d . . . . .
N6 N 0.5452(5) 0.3214(3) 0.3645(5) 0.0364(16) Uani 1 1 d . . . . .
C9 C 0.7518(5) 0.5052(3) 0.3835(5) 0.0211(14) Uani 1 1 d . . . . .
N5 N 0.4998(5) 0.2904(3) 0.2216(6) 0.0366(16) Uani 1 1 d . . . . .
N4 N 0.6195(5) 0.3781(3) 0.2271(5) 0.0342(15) Uani 1 1 d . . . . .
C11 C 0.6426(6) 0.5574(3) 0.2666(5) 0.0257(15) Uani 1 1 d . . . . .
C6 C 0.9921(5) 0.4238(3) 0.4174(5) 0.0288(16) Uani 1 1 d . . . . .
H6A H 0.9787 0.3865 0.4295 0.043 Uiso 1 1 calc GR . . . .
H6B H 1.0126 0.4424 0.4791 0.043 Uiso 1 1 calc GR . . . .
H6C H 1.0464 0.4261 0.3809 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.8980(5) 0.4490(3) 0.3603(5) 0.0205(13) Uani 1 1 d . . . . .
C10 C 0.7076(6) 0.5308(4) 0.4621(5) 0.0329(17) Uani 1 1 d . . . . .
H10A H 0.6678 0.5619 0.4360 0.049 Uiso 1 1 calc GR . . . .
H10B H 0.7622 0.5419 0.5150 0.049 Uiso 1 1 calc GR . . . .
H10C H 0.6640 0.5053 0.4865 0.049 Uiso 1 1 calc GR . . . .
C24 C 1.0280(5) 0.4698(3) 0.1939(5) 0.0282(15) Uani 1 1 d . . . . .
C12 C 0.5382(6) 0.5474(3) 0.2532(5) 0.0257(15) Uani 1 1 d . . . . .
C22 C 0.4328(7) 0.5010(4) 0.3560(6) 0.043(2) Uani 1 1 d . . . . .
H22A H 0.4718 0.5202 0.4114 0.064 Uiso 1 1 calc GR . . . .
H22B H 0.4146 0.4659 0.3769 0.064 Uiso 1 1 calc GR . . . .
H22C H 0.3712 0.5209 0.3294 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.8323(5) 0.4697(3) 0.4144(5) 0.0251(14) Uani 1 1 d . . . . .
H8 H 0.8427 0.4586 0.4799 0.030 Uiso 1 1 calc R . . . .
C23 C 0.9589(5) 0.4330(3) 0.2168(5) 0.0248(15) Uani 1 1 d . . . . .
C33 C 1.0776(8) 0.5427(4) 0.3173(6) 0.045(2) Uani 1 1 d . . . . .
H33A H 1.0514 0.5215 0.3651 0.068 Uiso 1 1 calc GR . . . .
H33B H 1.0686 0.5805 0.3295 0.068 Uiso 1 1 calc GR . . . .
H33C H 1.1495 0.5351 0.3224 0.068 Uiso 1 1 calc GR . . . .
C32 C 1.0202(6) 0.5285(3) 0.2162(5) 0.0323(17) Uani 1 1 d . . . . .
H32 H 0.9473 0.5367 0.2135 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4326(6) 0.4670(4) 0.1902(6) 0.0368(18) Uani 1 1 d . . . . .
H21A H 0.3738 0.4890 0.1639 0.055 Uiso 1 1 calc GR . . . .
H21B H 0.4099 0.4325 0.2099 0.055 Uiso 1 1 calc GR . . . .
H21C H 0.4731 0.4616 0.1407 0.055 Uiso 1 1 calc GR . . . .
C2 C 0.7607(6) 0.4503(4) 0.0253(5) 0.0345(18) Uani 1 1 d . . . . .
H2 H 0.7959 0.4193 0.0123 0.041 Uiso 1 1 calc R . . . .
C20 C 0.4969(6) 0.4947(3) 0.2778(5) 0.0285(16) Uani 1 1 d . . . . .
H20 H 0.5553 0.4711 0.3043 0.034 Uiso 1 1 calc R . . . .
C1 C 0.6548(6) 0.4538(3) 0.0288(5) 0.0346(18) Uani 1 1 d . . . . .
H1 H 0.6073 0.4256 0.0170 0.041 Uiso 1 1 calc R . . . .
C36 C 0.3732(7) 0.2805(4) 0.3287(6) 0.0385(19) Uani 1 1 d . . . . .
C13 C 0.4722(7) 0.5887(4) 0.2199(6) 0.0380(19) Uani 1 1 d . . . . .
H13 H 0.4015 0.5828 0.2102 0.046 Uiso 1 1 calc R . . . .
C5 C 0.6340(6) 0.5071(3) 0.0531(5) 0.0302(17) Uani 1 1 d . . . . .
H5 H 0.5711 0.5208 0.0620 0.036 Uiso 1 1 calc R . . . .
C35 C 0.4691(6) 0.2972(3) 0.3049(6) 0.0330(17) Uani 1 1 d . . . . .
C25 C 1.1054(6) 0.4513(4) 0.1499(6) 0.0344(18) Uani 1 1 d . . . . .
H25 H 1.1543 0.4755 0.1357 0.041 Uiso 1 1 calc R . . . .
C26 C 1.1116(6) 0.3985(4) 0.1270(6) 0.042(2) Uani 1 1 d . . . . .
H26 H 1.1643 0.3865 0.0968 0.050 Uiso 1 1 calc R . . . .
C16 C 0.6786(6) 0.6078(3) 0.2486(6) 0.0337(18) Uani 1 1 d . . . . .
C34 C 1.0568(7) 0.5650(4) 0.1434(7) 0.042(2) Uani 1 1 d . . . . .
H34A H 1.1304 0.5625 0.1521 0.063 Uiso 1 1 calc GR . . . .
H34B H 1.0378 0.6017 0.1540 0.063 Uiso 1 1 calc GR . . . .
H34C H 1.0256 0.5541 0.0777 0.063 Uiso 1 1 calc GR . . . .
C37 C 0.3564(7) 0.2276(4) 0.3544(7) 0.045(2) Uani 1 1 d . . . . .
H37 H 0.4077 0.2016 0.3562 0.054 Uiso 1 1 calc R . . . .
C3 C 0.8014(6) 0.5010(4) 0.0445(6) 0.039(2) Uani 1 1 d . . . . .
H3 H 0.8697 0.5105 0.0457 0.046 Uiso 1 1 calc R . . . .
C28 C 0.9640(6) 0.3789(3) 0.1932(6) 0.0302(16) Uani 1 1 d . . . . .
C27 C 1.0416(7) 0.3629(4) 0.1478(6) 0.039(2) Uani 1 1 d . . . . .
H27 H 1.0463 0.3266 0.1309 0.046 Uiso 1 1 calc R . . . .
C14 C 0.5080(7) 0.6381(4) 0.2008(7) 0.048(2) Uani 1 1 d . . . . .
H14 H 0.4617 0.6656 0.1765 0.058 Uiso 1 1 calc R . . . .
C19 C 0.8221(9) 0.6435(5) 0.3731(8) 0.067(3) Uani 1 1 d . . . . .
H19A H 0.7932 0.6791 0.3738 0.100 Uiso 1 1 calc GR . . . .
H19B H 0.8959 0.6456 0.3911 0.100 Uiso 1 1 calc GR . . . .
H19C H 0.7967 0.6208 0.4193 0.100 Uiso 1 1 calc GR . . . .
C29 C 0.8897(6) 0.3387(3) 0.2173(7) 0.0367(19) Uani 1 1 d . . . . .
H29 H 0.8410 0.3582 0.2494 0.044 Uiso 1 1 calc R . . . .
C17 C 0.7921(7) 0.6202(3) 0.2733(8) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.8293 0.5859 0.2726 0.057 Uiso 1 1 calc R . . . .
C42 C 0.5682(7) 0.3260(4) 0.4713(7) 0.045(2) Uani 1 1 d . . . . .
C4 C 0.7267(6) 0.5355(4) 0.0616(5) 0.0359(18) Uani 1 1 d . . . . .
H4 H 0.7358 0.5721 0.0764 0.043 Uiso 1 1 calc R . . . .
C46 C 0.4427(7) 0.2773(4) 0.1255(7) 0.040(2) Uani 1 1 d . . . . .
C41 C 0.2979(7) 0.3178(4) 0.3270(7) 0.044(2) Uani 1 1 d . . . . .
H41 H 0.3072 0.3533 0.3077 0.053 Uiso 1 1 calc R . . . .
C30 C 0.9396(8) 0.2958(4) 0.2874(8) 0.053(3) Uani 1 1 d . . . . .
H30A H 0.9815 0.2731 0.2551 0.080 Uiso 1 1 calc GR . . . .
H30B H 0.8874 0.2743 0.3081 0.080 Uiso 1 1 calc GR . . . .
H30C H 0.9820 0.3126 0.3438 0.080 Uiso 1 1 calc GR . . . .
C31 C 0.8286(8) 0.3126(4) 0.1265(8) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.7881 0.3396 0.0863 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.7840 0.2855 0.1449 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.8748 0.2960 0.0899 0.077 Uiso 1 1 calc GR . . . .
C44 C 0.4781(9) 0.3481(5) 0.5094(8) 0.063(3) Uani 1 1 d . . . . .
H44A H 0.4518 0.3796 0.4720 0.095 Uiso 1 1 calc GR . . . .
H44B H 0.4999 0.3578 0.5775 0.095 Uiso 1 1 calc GR . . . .
H44C H 0.4251 0.3210 0.5030 0.095 Uiso 1 1 calc GR . . . .
C45 C 0.6545(8) 0.3647(5) 0.4951(8) 0.060(3) Uani 1 1 d . . . . .
H45A H 0.7111 0.3521 0.4673 0.090 Uiso 1 1 calc GR . . . .
H45B H 0.6761 0.3676 0.5653 0.090 Uiso 1 1 calc GR . . . .
H45C H 0.6326 0.3996 0.4680 0.090 Uiso 1 1 calc GR . . . .
C15 C 0.6089(8) 0.6476(4) 0.2163(7) 0.048(2) Uani 1 1 d . . . . .
H15 H 0.6323 0.6821 0.2049 0.058 Uiso 1 1 calc R . . . .
C43 C 0.5975(9) 0.2720(5) 0.5163(8) 0.063(3) Uani 1 1 d . . . . .
H43A H 0.5402 0.2476 0.4998 0.095 Uiso 1 1 calc GR . . . .
H43B H 0.6164 0.2756 0.5866 0.095 Uiso 1 1 calc GR . . . .
H43C H 0.6549 0.2579 0.4915 0.095 Uiso 1 1 calc GR . . . .
C39 C 0.1943(8) 0.2514(5) 0.3798(8) 0.057(3) Uani 1 1 d . . . . .
H39 H 0.1338 0.2417 0.4000 0.068 Uiso 1 1 calc R . . . .
C49 C 0.5191(8) 0.2794(5) 0.0586(8) 0.056(3) Uani 1 1 d . . . . .
H49A H 0.5470 0.3153 0.0591 0.084 Uiso 1 1 calc GR . . . .
H49B H 0.4853 0.2701 -0.0072 0.084 Uiso 1 1 calc GR . . . .
H49C H 0.5738 0.2541 0.0814 0.084 Uiso 1 1 calc GR . . . .
C18 C 0.8258(9) 0.6574(4) 0.1998(9) 0.062(3) Uani 1 1 d . . . . .
H18A H 0.8055 0.6425 0.1349 0.093 Uiso 1 1 calc GR . . . .
H18B H 0.8994 0.6614 0.2157 0.093 Uiso 1 1 calc GR . . . .
H18C H 0.7940 0.6922 0.2021 0.093 Uiso 1 1 calc GR . . . .
C40 C 0.2086(8) 0.3031(5) 0.3539(8) 0.056(3) Uani 1 1 d . . . . .
H40 H 0.1572 0.3288 0.3544 0.067 Uiso 1 1 calc R . . . .
C38 C 0.2666(8) 0.2139(5) 0.3764(8) 0.057(3) Uani 1 1 d . . . . .
H38 H 0.2539 0.1779 0.3898 0.069 Uiso 1 1 calc R . . . .
C48 C 0.3618(9) 0.3194(5) 0.0914(8) 0.058(3) Uani 1 1 d . . . . .
H48A H 0.3152 0.3207 0.1363 0.087 Uiso 1 1 calc GR . . . .
H48B H 0.3244 0.3102 0.0267 0.087 Uiso 1 1 calc GR . . . .
H48C H 0.3940 0.3541 0.0895 0.087 Uiso 1 1 calc GR . . . .
C47 C 0.3966(8) 0.2223(4) 0.1198(8) 0.053(3) Uani 1 1 d . . . . .
H47A H 0.4496 0.1961 0.1420 0.079 Uiso 1 1 calc GR . . . .
H47B H 0.3640 0.2146 0.0528 0.079 Uiso 1 1 calc GR . . . .
H47C H 0.3462 0.2207 0.1608 0.079 Uiso 1 1 calc GR . . . .
N3 N 0.6744(5) 0.4128(2) 0.2137(5) 0.0269(13) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0034 0.0017 'Calculated using XDISP in WinGX (Farrugia, 1999)'
H H 0.0000 0.0000 'Calculated using XDISP in WinGX (Farrugia, 1999)'
N N 0.0065 0.0035 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Si Si 0.0864 0.0750 'Calculated using XDISP in WinGX (Farrugia, 1999)'
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 N2 84.2(2) . . ?
N1 Re1 C2 157.4(3) . . ?
N1 Re1 C1 134.9(3) . . ?
N1 Re1 C5 100.7(3) . . ?
N1 Re1 C3 123.7(3) . . ?
N1 Re1 C4 97.4(3) . . ?
N2 Re1 C2 104.3(3) . . ?
N2 Re1 C1 140.6(3) . . ?
N2 Re1 C5 155.2(3) . . ?
N2 Re1 C3 96.3(3) . . ?
N2 Re1 C4 118.9(3) . . ?
C2 Re1 C3 35.6(3) . . ?
C2 Re1 C4 60.1(3) . . ?
C1 Re1 C2 38.4(3) . . ?
C1 Re1 C5 38.0(3) . . ?
C1 Re1 C3 61.0(3) . . ?
C1 Re1 C4 61.2(3) . . ?
C5 Re1 C2 63.1(3) . . ?
C5 Re1 C3 60.6(3) . . ?
C5 Re1 C4 36.6(3) . . ?
C4 Re1 C3 34.8(3) . . ?
N3 Re1 N1 91.6(3) . . ?
N3 Re1 N2 95.4(3) . . ?
N3 Re1 C2 108.1(3) . . ?
N3 Re1 C1 89.0(3) . . ?
N3 Re1 C5 108.7(3) . . ?
N3 Re1 C3 143.7(3) . . ?
N3 Re1 C4 145.2(3) . . ?
N6 Si1 C35 34.9(3) . . ?
N5 Si1 N6 69.4(3) . . ?
N5 Si1 C35 34.8(3) . . ?
N4 Si1 N6 98.0(3) . . ?
N4 Si1 N5 96.7(3) . . ?
N4 Si1 C35 102.3(3) . . ?
C9 N1 Re1 125.4(5) . . ?
C9 N1 C11 119.7(6) . . ?
C11 N1 Re1 114.6(4) . . ?
C7 N2 Re1 124.8(5) . . ?
C7 N2 C23 118.2(6) . . ?
C23 N2 Re1 116.3(4) . . ?
C35 N6 Si1 91.8(6) . . ?
C35 N6 C42 130.7(7) . . ?
C42 N6 Si1 130.8(6) . . ?
N1 C9 C10 120.8(6) . . ?
N1 C9 C8 123.2(6) . . ?
C8 C9 C10 116.0(6) . . ?
C35 N5 Si1 91.9(5) . . ?
C35 N5 C46 130.5(7) . . ?
C46 N5 Si1 137.0(6) . . ?
N3 N4 Si1 137.2(6) . . ?
C12 C11 N1 120.3(7) . . ?
C16 C11 N1 118.7(7) . . ?
C16 C11 C12 120.8(7) . . ?
N2 C7 C6 121.3(6) . . ?
N2 C7 C8 123.3(6) . . ?
C8 C7 C6 115.4(6) . . ?
C23 C24 C32 121.4(6) . . ?
C25 C24 C23 118.3(8) . . ?
C25 C24 C32 120.4(7) . . ?
C11 C12 C20 122.3(6) . . ?
C13 C12 C11 118.1(7) . . ?
C13 C12 C20 119.6(7) . . ?
C7 C8 C9 127.4(6) . . ?
C24 C23 N2 119.0(7) . . ?
C24 C23 C28 121.4(7) . . ?
C28 C23 N2 119.6(7) . . ?
C24 C32 C33 112.3(7) . . ?
C24 C32 C34 113.4(7) . . ?
C33 C32 C34 108.5(7) . . ?
C1 C2 Re1 68.2(4) . . ?
C3 C2 Re1 76.1(5) . . ?
C3 C2 C1 106.9(7) . . ?
C12 C20 C22 111.2(7) . . ?
C12 C20 C21 113.0(6) . . ?
C21 C20 C22 108.5(7) . . ?
C2 C1 Re1 73.3(4) . . ?
C5 C1 Re1 73.0(4) . . ?
C5 C1 C2 108.1(7) . . ?
C37 C36 C35 121.7(8) . . ?
C41 C36 C35 118.9(8) . . ?
C41 C36 C37 119.4(9) . . ?
C14 C13 C12 120.9(8) . . ?
C1 C5 Re1 68.9(4) . . ?
C1 C5 C4 106.3(7) . . ?
C4 C5 Re1 75.6(4) . . ?
N6 C35 Si1 53.3(4) . . ?
N6 C35 C36 126.2(8) . . ?
N5 C35 Si1 53.3(4) . . ?
N5 C35 N6 106.1(7) . . ?
N5 C35 C36 127.7(8) . . ?
C36 C35 Si1 172.3(6) . . ?
C26 C25 C24 120.9(8) . . ?
C25 C26 C27 120.2(7) . . ?
C11 C16 C17 120.7(7) . . ?
C15 C16 C11 118.5(8) . . ?
C15 C16 C17 120.6(8) . . ?
C38 C37 C36 119.8(10) . . ?
C2 C3 Re1 68.3(4) . . ?
C4 C3 Re1 72.1(5) . . ?
C4 C3 C2 109.5(7) . . ?
C23 C28 C29 122.0(7) . . ?
C27 C28 C23 117.8(8) . . ?
C27 C28 C29 120.3(7) . . ?
C26 C27 C28 121.4(8) . . ?
C15 C14 C13 120.4(8) . . ?
C28 C29 C30 113.1(7) . . ?
C28 C29 C31 111.7(8) . . ?
C30 C29 C31 109.6(8) . . ?
C19 C17 C16 111.1(9) . . ?
C19 C17 C18 109.5(8) . . ?
C18 C17 C16 112.9(8) . . ?
N6 C42 C44 111.6(8) . . ?
N6 C42 C45 105.7(8) . . ?
N6 C42 C43 109.9(9) . . ?
C45 C42 C44 108.7(9) . . ?
C45 C42 C43 111.2(8) . . ?
C43 C42 C44 109.7(9) . . ?
C5 C4 Re1 67.8(4) . . ?
C3 C4 Re1 73.1(5) . . ?
C3 C4 C5 109.2(8) . . ?
N5 C46 C49 105.6(7) . . ?
N5 C46 C48 110.3(8) . . ?
N5 C46 C47 113.0(8) . . ?
C48 C46 C49 108.1(9) . . ?
C47 C46 C49 108.6(8) . . ?
C47 C46 C48 110.9(8) . . ?
C36 C41 C40 119.5(10) . . ?
C14 C15 C16 121.2(9) . . ?
C38 C39 C40 120.3(9) . . ?
C39 C40 C41 120.1(10) . . ?
C37 C38 C39 120.8(10) . . ?
N4 N3 Re1 168.9(6) . . ?
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 N1 2.128(6) . ?
Re1 N2 2.137(6) . ?
Re1 C2 2.230(7) . ?
Re1 C1 2.161(7) . ?
Re1 C5 2.215(7) . ?
Re1 C3 2.329(8) . ?
Re1 C4 2.316(8) . ?
Re1 N3 1.778(6) . ?
Si1 N6 1.879(8) . ?
Si1 N5 1.878(7) . ?
Si1 N4 1.773(7) . ?
Si1 C35 2.341(9) . ?
N1 C9 1.310(9) . ?
N1 C11 1.440(9) . ?
N2 C7 1.327(9) . ?
N2 C23 1.436(9) . ?
N6 C35 1.339(11) . ?
N6 C42 1.484(11) . ?
C9 C10 1.509(9) . ?
C9 C8 1.409(10) . ?
N5 C35 1.336(11) . ?
N5 C46 1.460(11) . ?
N4 N3 1.187(9) . ?
C11 C12 1.409(10) . ?
C11 C16 1.401(11) . ?
C6 C7 1.504(9) . ?
C7 C8 1.385(10) . ?
C24 C23 1.401(11) . ?
C24 C32 1.521(12) . ?
C24 C25 1.401(10) . ?
C12 C20 1.509(11) . ?
C12 C13 1.389(11) . ?
C22 C20 1.544(10) . ?
C23 C28 1.407(11) . ?
C33 C32 1.525(11) . ?
C32 C34 1.534(11) . ?
C21 C20 1.532(11) . ?
C2 C1 1.446(11) . ?
C2 C3 1.397(13) . ?
C1 C5 1.426(12) . ?
C36 C35 1.466(12) . ?
C36 C37 1.411(13) . ?
C36 C41 1.384(13) . ?
C13 C14 1.383(14) . ?
C5 C4 1.427(12) . ?
C25 C26 1.376(13) . ?
C26 C27 1.377(13) . ?
C16 C17 1.536(12) . ?
C16 C15 1.389(12) . ?
C37 C38 1.357(13) . ?
C3 C4 1.390(12) . ?
C28 C27 1.396(11) . ?
C28 C29 1.513(12) . ?
C14 C15 1.359(14) . ?
C19 C17 1.507(15) . ?
C29 C30 1.527(13) . ?
C29 C31 1.529(12) . ?
C17 C18 1.535(14) . ?
C42 C44 1.532(15) . ?
C42 C45 1.507(13) . ?
C42 C43 1.521(14) . ?
C46 C49 1.535(13) . ?
C46 C48 1.529(13) . ?
C46 C47 1.515(13) . ?
C41 C40 1.386(13) . ?
C39 C40 1.378(15) . ?
C39 C38 1.367(16) . ?
