# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1a_ReSi
_database_code_depnum_ccdc_archive 'CCDC 2048928'
loop_
_audit_author_name
_audit_author_address
'Erik Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT910_1a_ReSi             
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note  
RESPONSE: A suboptimal correction applied to the beamstop led to the
exclusion of these 15 reflections.
;
# end Validation Reply Form

_audit_creation_date             2019-08-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Re(Si[PhC(NtBu)2])(η5-Cp)(BDI)
_chemical_formula_moiety         'C49 H69 N4 Re Si, C5 H12'
_chemical_formula_sum            'C54 H81 N4 Re Si'
_chemical_formula_weight         1000.51
_chemical_melting_point          449-454
_chemical_oxdiff_formula         'Re Si C30 H30 N2 '
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'
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'
Si Si 0.0817 0.0704 '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                   9.3802(3)
_cell_length_b                   12.9055(4)
_cell_length_c                   21.1791(5)
_cell_angle_alpha                96.261(2)
_cell_angle_beta                 92.718(2)
_cell_angle_gamma                102.594(3)
_cell_volume                     2480.54(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    25641
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.7030
_cell_measurement_theta_min      3.2500
_shelx_estimated_absorpt_T_max   0.885
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    2.512
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            50669
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.044
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  12.00   0.50    2.50    --   -1.86 -95.00 -40.00   84
  2  ω    -29.00  -4.00   0.50    2.50    --   -1.86  95.00  69.00   50
  3  ω     -3.00  23.00   0.50    2.50    --    2.17 -95.00 -40.00   52
  4  ω    -14.00  12.00   0.50    2.50    --    2.17  95.00  69.00   52
  5  ω    -17.00  28.00   0.50    2.50    --   -1.86  57.00 150.00   90
  6  ω     45.00  71.00   0.50    2.50    --   -1.86  57.00 150.00   52
  7  ω     -1.00  26.00   0.50    2.50    --   -1.86  77.00 150.00   54
  8  ω    -12.00  35.00   0.50    2.50    --    2.17 -99.00 -90.00   94
  9  ω     -2.00  74.00   0.50    2.50    --    2.17  57.00-150.00  152
 10  ω    -32.00  24.00   0.50    2.50    --    2.17 -77.00 -30.00  112
 11  ω    -28.00  24.00   0.50    2.50    --    2.17 -77.00-120.00  104
 12  ω    -12.00  36.00   0.50    2.50    --    2.17 -99.00 120.00   96
 13  ω    -72.00  14.00   0.50    2.50    --    2.17 -38.00-180.00  172
 14  ω    -11.00  34.00   0.50    2.50    --    2.17 -99.00-180.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0382433000
_diffrn_orient_matrix_UB_12      -0.0151398000
_diffrn_orient_matrix_UB_13      -0.0304632000
_diffrn_orient_matrix_UB_21      0.0458620000
_diffrn_orient_matrix_UB_22      -0.0358069000
_diffrn_orient_matrix_UB_23      -0.0078741000
_diffrn_orient_matrix_UB_31      -0.0496991000
_diffrn_orient_matrix_UB_32      -0.0413335000
_diffrn_orient_matrix_UB_33      0.0122989000
_diffrn_oxdiff_digest_frames     
;
01d167fedea7546f29a49ae3a1ddacad5001254b676
;
_diffrn_oxdiff_digest_hkl        
;
019868c4d753257aaa0f259290af99417a8392
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9051
_reflns_number_total             10121
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.024
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         10121
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.023
_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)+(0.0401P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0804
_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
 C50-C51
 1.54 with sigma of 0.02
 C51-C52
 1.54 with sigma of 0.02
 C52-C53
 1.54 with sigma of 0.02
 C53-C54
 1.54 with sigma of 0.02
 C58-C59
 1.54 with sigma of 0.02
 C55-C56
 1.54 with sigma of 0.02
 C56-C57
 1.54 with sigma of 0.02
 C57-C58
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C52) = Uanis(C56)
4. Others
 Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(C57)=
 Sof(H57A)=Sof(H57B)=Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(C59)=Sof(H59A)=Sof(H59B)=
 Sof(H59C)=1-FVAR(1)
 Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(H50C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(C52)=
 Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32)
5.b Secondary CH2 refined with riding coordinates:
 C51(H51A,H51B), C52(H52A,H52B), C53(H53A,H53B), C56(H56A,H56B), C57(H57A,
 H57B), C58(H58A,H58B)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15),
 C25(H25), C26(H26), C27(H27), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
5.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C55(H55A,
 H55B,H55C), C59(H59A,H59B,H59C)
;
_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 0.56016(2) 0.47547(2) 0.21909(2) 0.01244(5) Uani 1 1 d . . . . .
Si1 Si 0.71125(11) 0.62162(7) 0.19254(4) 0.0155(2) Uani 1 1 d . . . . .
N1 N 0.7158(3) 0.3718(2) 0.22197(13) 0.0142(6) Uani 1 1 d . . . . .
N2 N 0.6150(3) 0.5054(2) 0.32150(13) 0.0156(6) Uani 1 1 d . . . . .
N3 N 0.7169(3) 0.7192(2) 0.13133(13) 0.0170(6) Uani 1 1 d . . . . .
N4 N 0.8766(3) 0.7370(2) 0.21051(14) 0.0205(7) Uani 1 1 d . . . . .
C1 C 0.3690(4) 0.5155(3) 0.16939(16) 0.0179(7) Uani 1 1 d . . . . .
H1 H 0.3726 0.5855 0.1585 0.021 Uiso 1 1 calc R . . . .
C2 C 0.3296(4) 0.4799(3) 0.22882(17) 0.0195(7) Uani 1 1 d . . . . .
H2 H 0.3032 0.5212 0.2645 0.023 Uiso 1 1 calc R . . . .
C3 C 0.3373(4) 0.3697(3) 0.22453(17) 0.0193(7) Uani 1 1 d . . . . .
H3 H 0.3152 0.3241 0.2567 0.023 Uiso 1 1 calc R . . . .
C4 C 0.3840(4) 0.3407(3) 0.16348(17) 0.0221(8) Uani 1 1 d . . . . .
H4 H 0.4005 0.2726 0.1482 0.027 Uiso 1 1 calc R . . . .
C5 C 0.4017(4) 0.4303(3) 0.12925(16) 0.0165(7) Uani 1 1 d . . . . .
H5 H 0.4305 0.4328 0.0869 0.020 Uiso 1 1 calc R . . . .
C6 C 0.9475(4) 0.3253(3) 0.25428(18) 0.0229(8) Uani 1 1 d . . . . .
H6A H 0.9044 0.2502 0.2385 0.034 Uiso 1 1 calc GR . . . .
H6B H 1.0064 0.3294 0.2943 0.034 Uiso 1 1 calc GR . . . .
H6C H 1.0100 0.3580 0.2227 0.034 Uiso 1 1 calc GR . . . .
C7 C 0.8268(4) 0.3843(3) 0.26556(15) 0.0157(7) Uani 1 1 d . . . . .
C8 C 0.8441(4) 0.4517(3) 0.32259(16) 0.0193(7) Uani 1 1 d . . . . .
H8 H 0.9383 0.4674 0.3447 0.023 Uiso 1 1 calc R . . . .
C9 C 0.7386(4) 0.4991(3) 0.35129(16) 0.0173(7) Uani 1 1 d . . . . .
C10 C 0.7787(4) 0.5494(3) 0.41995(16) 0.0234(8) Uani 1 1 d . . . . .
H10A H 0.8463 0.6192 0.4208 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.8259 0.5026 0.4431 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.6898 0.5587 0.4402 0.035 Uiso 1 1 calc GR . . . .
C11 C 0.6989(4) 0.2869(3) 0.17037(16) 0.0177(7) Uani 1 1 d . . . . .
C12 C 0.6072(4) 0.1866(3) 0.17567(17) 0.0200(8) Uani 1 1 d . . . . .
C13 C 0.5792(4) 0.1084(3) 0.12350(19) 0.0231(8) Uani 1 1 d . . . . .
H13 H 0.5155 0.0413 0.1268 0.028 Uiso 1 1 calc R . . . .
C14 C 0.6417(4) 0.1259(3) 0.06701(18) 0.0248(8) Uani 1 1 d . . . . .
H14 H 0.6203 0.0718 0.0315 0.030 Uiso 1 1 calc R . . . .
C15 C 0.7361(4) 0.2232(3) 0.06233(17) 0.0222(8) Uani 1 1 d . . . . .
H15 H 0.7802 0.2350 0.0235 0.027 Uiso 1 1 calc R . . . .
C16 C 0.7675(4) 0.3041(3) 0.11366(16) 0.0173(7) Uani 1 1 d . . . . .
C17 C 0.8771(4) 0.4073(3) 0.10639(17) 0.0201(8) Uani 1 1 d . . . . .
H17 H 0.8896 0.4550 0.1477 0.024 Uiso 1 1 calc R . . . .
C18 C 0.8234(5) 0.4662(3) 0.05464(17) 0.0254(8) Uani 1 1 d . . . . .
H18A H 0.8163 0.4226 0.0132 0.038 Uiso 1 1 calc GR . . . .
H18B H 0.8926 0.5348 0.0537 0.038 Uiso 1 1 calc GR . . . .
H18C H 0.7268 0.4790 0.0638 0.038 Uiso 1 1 calc GR . . . .
C19 C 1.0276(4) 0.3858(3) 0.09097(18) 0.0261(8) Uani 1 1 d . . . . .
H19A H 1.0620 0.3471 0.1237 0.039 Uiso 1 1 calc GR . . . .
H19B H 1.0978 0.4540 0.0901 0.039 Uiso 1 1 calc GR . . . .
H19C H 1.0188 0.3428 0.0493 0.039 Uiso 1 1 calc GR . . . .
C20 C 0.5355(4) 0.1649(3) 0.23777(18) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.5197 0.2345 0.2585 0.029 Uiso 1 1 calc R . . . .
C21 C 0.6345(5) 0.1247(4) 0.2841(2) 0.0416(12) Uani 1 1 d . . . . .
H21A H 0.6557 0.0579 0.2644 0.062 Uiso 1 1 calc GR . . . .
H21B H 0.5850 0.1118 0.3232 0.062 Uiso 1 1 calc GR . . . .
H21C H 0.7263 0.1785 0.2944 0.062 Uiso 1 1 calc GR . . . .
C22 C 0.3864(5) 0.0867(4) 0.2276(2) 0.0383(11) Uani 1 1 d . . . . .
H22A H 0.3262 0.1081 0.1944 0.057 Uiso 1 1 calc GR . . . .
H22B H 0.3374 0.0872 0.2674 0.057 Uiso 1 1 calc GR . . . .
H22C H 0.3998 0.0145 0.2143 0.057 Uiso 1 1 calc GR . . . .
C23 C 0.5005(4) 0.5343(3) 0.35805(16) 0.0198(8) Uani 1 1 d . . . . .
C24 C 0.4822(4) 0.6394(3) 0.36516(16) 0.0217(8) Uani 1 1 d . . . . .
C25 C 0.3590(5) 0.6622(3) 0.39343(18) 0.0286(9) Uani 1 1 d . . . . .
H25 H 0.3458 0.7335 0.3982 0.034 Uiso 1 1 calc R . . . .
C26 C 0.2565(5) 0.5818(4) 0.41437(18) 0.0293(9) Uani 1 1 d . . . . .
H26 H 0.1706 0.5973 0.4314 0.035 Uiso 1 1 calc R . . . .
C27 C 0.2782(4) 0.4796(3) 0.41062(17) 0.0254(8) Uani 1 1 d . . . . .
H27 H 0.2091 0.4257 0.4271 0.030 Uiso 1 1 calc R . . . .
C28 C 0.4003(4) 0.4533(3) 0.38296(16) 0.0202(8) Uani 1 1 d . . . . .
C29 C 0.4228(4) 0.3402(3) 0.38212(17) 0.0223(8) Uani 1 1 d . . . . .
H29 H 0.4798 0.3256 0.3447 0.027 Uiso 1 1 calc R . . . .
C30 C 0.2809(5) 0.2543(3) 0.3755(2) 0.0329(10) Uani 1 1 d . . . . .
H30A H 0.2341 0.2558 0.4159 0.049 Uiso 1 1 calc GR . . . .
H30B H 0.3027 0.1839 0.3646 0.049 Uiso 1 1 calc GR . . . .
H30C H 0.2147 0.2681 0.3418 0.049 Uiso 1 1 calc GR . . . .
C31 C 0.5120(5) 0.3274(3) 0.4424(2) 0.0326(10) Uani 1 1 d . . . . .
H31A H 0.6096 0.3748 0.4445 0.049 Uiso 1 1 calc GR . . . .
H31B H 0.5214 0.2531 0.4410 0.049 Uiso 1 1 calc GR . . . .
H31C H 0.4619 0.3463 0.4801 0.049 Uiso 1 1 calc GR . . . .
C32 C 0.5954(5) 0.7316(3) 0.34537(18) 0.0256(8) Uani 1 1 d . . . . .
H32 H 0.6731 0.7008 0.3246 0.031 Uiso 1 1 calc R . . . .
C33 C 0.5298(6) 0.7918(3) 0.2969(2) 0.0348(10) Uani 1 1 d . . . . .
H33A H 0.4781 0.7407 0.2611 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.6085 0.8436 0.2811 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.4609 0.8295 0.3174 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.6689(6) 0.8097(3) 0.4035(2) 0.0391(11) Uani 1 1 d . . . . .
H34A H 0.5949 0.8407 0.4251 0.059 Uiso 1 1 calc GR . . . .
H34B H 0.7433 0.8669 0.3897 0.059 Uiso 1 1 calc GR . . . .
H34C H 0.7153 0.7714 0.4330 0.059 Uiso 1 1 calc GR . . . .
C35 C 0.8423(4) 0.7804(3) 0.15919(16) 0.0178(7) Uani 1 1 d . . . . .
C36 C 0.9289(4) 0.8794(3) 0.13681(16) 0.0173(7) Uani 1 1 d . . . . .
C37 C 1.0324(5) 0.8719(3) 0.09280(17) 0.0243(8) Uani 1 1 d . . . . .
H37 H 1.0508 0.8042 0.0780 0.029 Uiso 1 1 calc R . . . .
C38 C 1.1091(5) 0.9638(4) 0.07044(19) 0.0339(10) Uani 1 1 d . . . . .
H38 H 1.1793 0.9590 0.0400 0.041 Uiso 1 1 calc R . . . .
C39 C 1.0828(5) 1.0620(3) 0.09258(19) 0.0350(11) Uani 1 1 d . . . . .
H39 H 1.1359 1.1249 0.0776 0.042 Uiso 1 1 calc R . . . .
C40 C 0.9795(5) 1.0697(3) 0.13656(18) 0.0308(10) Uani 1 1 d . . . . .
H40 H 0.9609 1.1373 0.1513 0.037 Uiso 1 1 calc R . . . .
C41 C 0.9039(4) 0.9779(3) 0.15885(17) 0.0230(8) Uani 1 1 d . . . . .
H41 H 0.8342 0.9829 0.1895 0.028 Uiso 1 1 calc R . . . .
C42 C 0.6180(4) 0.7447(3) 0.08144(17) 0.0211(8) Uani 1 1 d . . . . .
C43 C 0.6982(5) 0.8085(3) 0.03138(19) 0.0332(10) Uani 1 1 d . . . . .
H43A H 0.7404 0.8821 0.0505 0.050 Uiso 1 1 calc GR . . . .
H43B H 0.6288 0.8090 -0.0046 0.050 Uiso 1 1 calc GR . . . .
H43C H 0.7766 0.7750 0.0163 0.050 Uiso 1 1 calc GR . . . .
C44 C 0.5140(5) 0.8071(3) 0.1134(2) 0.0304(9) Uani 1 1 d . . . . .
H44A H 0.4616 0.7658 0.1447 0.046 Uiso 1 1 calc GR . . . .
H44B H 0.4434 0.8194 0.0810 0.046 Uiso 1 1 calc GR . . . .
H44C H 0.5705 0.8760 0.1348 0.046 Uiso 1 1 calc GR . . . .
C45 C 0.5329(5) 0.6397(3) 0.04573(17) 0.0244(8) Uani 1 1 d . . . . .
H45A H 0.6010 0.6012 0.0253 0.037 Uiso 1 1 calc GR . . . .
H45B H 0.4642 0.6538 0.0132 0.037 Uiso 1 1 calc GR . . . .
H45C H 0.4785 0.5961 0.0756 0.037 Uiso 1 1 calc GR . . . .
C46 C 1.0176(4) 0.7541(3) 0.24863(18) 0.0225(8) Uani 1 1 d . . . . .
C47 C 1.1051(6) 0.6798(5) 0.2179(3) 0.0652(17) Uani 1 1 d . . . . .
H47A H 1.0513 0.6055 0.2176 0.098 Uiso 1 1 calc GR . . . .
H47B H 1.1999 0.6907 0.2421 0.098 Uiso 1 1 calc GR . . . .
H47C H 1.1208 0.6948 0.1741 0.098 Uiso 1 1 calc GR . . . .
C48 C 0.9812(5) 0.7257(4) 0.3148(2) 0.0401(12) Uani 1 1 d . . . . .
H48A H 0.9274 0.7760 0.3349 0.060 Uiso 1 1 calc GR . . . .
H48B H 1.0721 0.7300 0.3408 0.060 Uiso 1 1 calc GR . . . .
H48C H 0.9208 0.6528 0.3113 0.060 Uiso 1 1 calc GR . . . .
C49 C 1.1041(6) 0.8691(4) 0.2571(2) 0.0452(13) Uani 1 1 d . . . . .
H49A H 1.1325 0.8902 0.2156 0.068 Uiso 1 1 calc GR . . . .
H49B H 1.1923 0.8758 0.2854 0.068 Uiso 1 1 calc GR . . . .
H49C H 1.0436 0.9158 0.2759 0.068 Uiso 1 1 calc GR . . . .
C50 C 0.331(5) 0.981(2) 0.4331(13) 0.135(13) Uani 0.528(10) 1 d D . P A 1
H50A H 0.2783 0.9354 0.3952 0.203 Uiso 0.528(10) 1 calc GR . P A 1
H50B H 0.4362 0.9946 0.4283 0.203 Uiso 0.528(10) 1 calc GR . P A 1
H50C H 0.2992 1.0484 0.4381 0.203 Uiso 0.528(10) 1 calc GR . P A 1
C51 C 0.2958(16) 0.9227(9) 0.4924(5) 0.063(4) Uani 0.528(10) 1 d D . P A 1
H51A H 0.3150 0.8500 0.4856 0.076 Uiso 0.528(10) 1 calc R . P A 1
H51B H 0.3581 0.9629 0.5301 0.076 Uiso 0.528(10) 1 calc R . P A 1
C52 C 0.135(2) 0.916(3) 0.5031(12) 0.089(6) Uani 0.528(10) 1 d D . P A 1
H52A H 0.1145 0.9885 0.5056 0.106 Uiso 0.528(10) 1 calc R . P A 1
H52B H 0.0730 0.8710 0.4667 0.106 Uiso 0.528(10) 1 calc R . P A 1
C53 C 0.0966(17) 0.8690(11) 0.5636(7) 0.068(4) Uani 0.528(10) 1 d D . P A 1
H53A H -0.0006 0.8800 0.5749 0.081 Uiso 0.528(10) 1 calc R . P A 1
H53B H 0.1696 0.9063 0.5986 0.081 Uiso 0.528(10) 1 calc R . P A 1
C54 C 0.0941(16) 0.7492(10) 0.5562(6) 0.058(3) Uani 0.528(10) 1 d D . P A 1
H54A H 0.0747 0.7201 0.5112 0.087 Uiso 0.528(10) 1 calc GR . P A 1
H54B H 0.0168 0.7123 0.5808 0.087 Uiso 0.528(10) 1 calc GR . P A 1
H54C H 0.1890 0.7385 0.5721 0.087 Uiso 0.528(10) 1 calc GR . P A 1
C55 C 0.296(4) 0.9757(14) 0.4381(8) 0.082(10) Uani 0.472(10) 1 d D . P A 2
H55A H 0.2573 0.9833 0.3955 0.122 Uiso 0.472(10) 1 calc GR . P A 2
H55B H 0.3632 0.9269 0.4343 0.122 Uiso 0.472(10) 1 calc GR . P A 2
H55C H 0.3498 1.0459 0.4590 0.122 Uiso 0.472(10) 1 calc GR . P A 2
C56 C 0.168(3) 0.930(3) 0.4782(15) 0.089(6) Uani 0.472(10) 1 d D . P A 2
H56A H 0.1318 0.9895 0.5002 0.106 Uiso 0.472(10) 1 calc R . P A 2
H56B H 0.0871 0.8840 0.4496 0.106 Uiso 0.472(10) 1 calc R . P A 2
C57 C 0.2182(18) 0.8649(11) 0.5270(7) 0.070(5) Uani 0.472(10) 1 d D . P A 2
H57A H 0.2569 0.8073 0.5038 0.084 Uiso 0.472(10) 1 calc R . P A 2
H57B H 0.3011 0.9121 0.5541 0.084 Uiso 0.472(10) 1 calc R . P A 2
C58 C 0.107(2) 0.8135(15) 0.5707(9) 0.081(6) Uani 0.472(10) 1 d D . P A 2
H58A H 0.1488 0.7641 0.5949 0.097 Uiso 0.472(10) 1 calc R . P A 2
H58B H 0.0178 0.7720 0.5454 0.097 Uiso 0.472(10) 1 calc R . P A 2
C59 C 0.0694(16) 0.9055(10) 0.6180(6) 0.062(4) Uani 0.472(10) 1 d D . P A 2
H59A H 0.0085 0.9439 0.5949 0.093 Uiso 0.472(10) 1 calc GR . P A 2
H59B H 0.1601 0.9554 0.6359 0.093 Uiso 0.472(10) 1 calc GR . P A 2
H59C H 0.0158 0.8742 0.6525 0.093 Uiso 0.472(10) 1 calc GR . P A 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 Si1 2.2413(9) . ?
Re1 N1 2.188(3) . ?
Re1 N2 2.178(3) . ?
Re1 C1 2.221(4) . ?
Re1 C2 2.195(4) . ?
Re1 C3 2.249(3) . ?
Re1 C4 2.293(3) . ?
Re1 C5 2.298(3) . ?
Si1 N3 1.898(3) . ?
Si1 N4 1.892(3) . ?
Si1 C35 2.347(3) . ?
N1 C7 1.328(4) . ?
N1 C11 1.438(4) . ?
N2 C9 1.316(5) . ?
N2 C23 1.443(5) . ?
N3 C35 1.335(5) . ?
N3 C42 1.483(4) . ?
N4 C35 1.333(4) . ?
N4 C46 1.478(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.424(5) . ?
C1 C5 1.412(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.433(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.422(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.415(5) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C6 C7 1.511(5) . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.401(5) . ?
C9 C10 1.521(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.408(5) . ?
C11 C16 1.405(5) . ?
C12 C13 1.387(5) . ?
C12 C20 1.531(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.395(5) . ?
C16 C17 1.523(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.526(5) . ?
C17 C19 1.540(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.526(6) . ?
C20 C22 1.526(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.397(5) . ?
C23 C28 1.412(5) . ?
C24 C25 1.399(6) . ?
C24 C32 1.523(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.380(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.373(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.400(6) . ?
C28 C29 1.518(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.524(5) . ?
C29 C31 1.536(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.536(6) . ?
C32 C34 1.535(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.494(4) . ?
C36 C37 1.389(5) . ?
C36 C41 1.379(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.381(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.387(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.384(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.537(5) . ?
C42 C44 1.531(6) . ?
C42 C45 1.514(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.508(7) . ?
C46 C48 1.523(5) . ?
C46 C49 1.515(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C51 1.543(17) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.525(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.502(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.532(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.552(19) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.520(17) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.517(16) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.582(16) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 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
Si1 Re1 C3 153.00(10) . . ?
Si1 Re1 C4 134.03(9) . . ?
Si1 Re1 C5 100.06(8) . . ?
N1 Re1 Si1 98.61(7) . . ?
N1 Re1 C1 148.43(12) . . ?
N1 Re1 C2 143.29(12) . . ?
N1 Re1 C3 106.17(12) . . ?
N1 Re1 C4 91.84(13) . . ?
N1 Re1 C5 112.12(12) . . ?
N2 Re1 Si1 97.63(7) . . ?
N2 Re1 N1 83.29(11) . . ?
N2 Re1 C1 125.09(13) . . ?
N2 Re1 C2 93.27(12) . . ?
N2 Re1 C3 95.77(11) . . ?
N2 Re1 C4 128.11(11) . . ?
N2 Re1 C5 154.28(12) . . ?
C1 Re1 Si1 91.46(9) . . ?
C1 Re1 C3 61.73(13) . . ?
C1 Re1 C4 60.67(13) . . ?
C1 Re1 C5 36.36(13) . . ?
C2 Re1 Si1 118.03(10) . . ?
C2 Re1 C1 37.62(12) . . ?
C2 Re1 C3 37.60(14) . . ?
C2 Re1 C4 61.85(14) . . ?
C2 Re1 C5 61.89(13) . . ?
C3 Re1 C4 36.48(13) . . ?
C3 Re1 C5 60.85(12) . . ?
C4 Re1 C5 35.90(12) . . ?
Re1 Si1 C35 172.61(10) . . ?
N3 Si1 Re1 138.80(10) . . ?
N3 Si1 C35 34.65(13) . . ?
N4 Si1 Re1 151.39(10) . . ?
N4 Si1 N3 69.23(13) . . ?
N4 Si1 C35 34.60(12) . . ?
C7 N1 Re1 125.3(2) . . ?
C7 N1 C11 118.3(3) . . ?
C11 N1 Re1 116.3(2) . . ?
C9 N2 Re1 126.5(2) . . ?
C9 N2 C23 119.3(3) . . ?
C23 N2 Re1 114.2(2) . . ?
C35 N3 Si1 91.4(2) . . ?
C35 N3 C42 128.2(3) . . ?
C42 N3 Si1 138.9(2) . . ?
C35 N4 Si1 91.7(2) . . ?
C35 N4 C46 130.0(3) . . ?
C46 N4 Si1 134.6(2) . . ?
Re1 C1 H1 121.3 . . ?
C2 C1 Re1 70.2(2) . . ?
C2 C1 H1 125.4 . . ?
C5 C1 Re1 74.8(2) . . ?
C5 C1 H1 125.4 . . ?
C5 C1 C2 109.2(3) . . ?
Re1 C2 H2 119.9 . . ?
C1 C2 Re1 72.2(2) . . ?
C1 C2 H2 126.6 . . ?
C1 C2 C3 106.8(3) . . ?
C3 C2 Re1 73.3(2) . . ?
C3 C2 H2 126.6 . . ?
Re1 C3 H3 123.0 . . ?
C2 C3 Re1 69.14(19) . . ?
C2 C3 H3 126.1 . . ?
C4 C3 Re1 73.43(19) . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 H3 126.1 . . ?
Re1 C4 H4 123.5 . . ?
C3 C4 Re1 70.09(19) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 Re1 72.25(19) . . ?
C5 C4 C3 108.5(3) . . ?
C5 C4 H4 125.7 . . ?
Re1 C5 H5 124.7 . . ?
C1 C5 Re1 68.86(19) . . ?
C1 C5 C4 107.6(3) . . ?
C1 C5 H5 126.2 . . ?
C4 C5 Re1 71.9(2) . . ?
C4 C5 H5 126.2 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
N1 C7 C6 120.3(3) . . ?
N1 C7 C8 124.5(3) . . ?
C8 C7 C6 115.2(3) . . ?
C7 C8 H8 116.2 . . ?
C7 C8 C9 127.5(3) . . ?
C9 C8 H8 116.2 . . ?
N2 C9 C8 123.8(3) . . ?
N2 C9 C10 120.7(3) . . ?
C8 C9 C10 115.5(3) . . ?
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 . . ?
C12 C11 N1 119.5(3) . . ?
C16 C11 N1 120.8(3) . . ?
C16 C11 C12 119.6(3) . . ?
C11 C12 C20 120.5(3) . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 C20 120.1(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 C12 121.3(3) . . ?
C14 C13 H13 119.3 . . ?
C13 C14 H14 120.3 . . ?
C13 C14 C15 119.4(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(3) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 C17 122.4(3) . . ?
C15 C16 C11 119.0(3) . . ?
C15 C16 C17 118.5(3) . . ?
C16 C17 H17 108.2 . . ?
C16 C17 C18 111.8(3) . . ?
C16 C17 C19 111.3(3) . . ?
C18 C17 H17 108.2 . . ?
C18 C17 C19 109.1(3) . . ?
C19 C17 H17 108.2 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 . . ?
C12 C20 H20 107.4 . . ?
C21 C20 C12 111.9(3) . . ?
C21 C20 H20 107.4 . . ?
C21 C20 C22 109.3(3) . . ?
C22 C20 C12 113.3(3) . . ?
C22 C20 H20 107.4 . . ?
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 . . ?
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 . . ?
C24 C23 N2 120.8(3) . . ?
C24 C23 C28 120.1(3) . . ?
C28 C23 N2 119.0(3) . . ?
C23 C24 C25 119.4(3) . . ?
C23 C24 C32 122.1(3) . . ?
C25 C24 C32 118.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 C24 120.4(4) . . ?
C26 C25 H25 119.8 . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.4 . . ?
C26 C27 C28 121.2(3) . . ?
C28 C27 H27 119.4 . . ?
C23 C28 C29 122.3(3) . . ?
C27 C28 C23 118.4(4) . . ?
C27 C28 C29 119.3(3) . . ?
C28 C29 H29 107.7 . . ?
C28 C29 C30 114.0(3) . . ?
C28 C29 C31 111.6(3) . . ?
C30 C29 H29 107.7 . . ?
C30 C29 C31 107.8(3) . . ?
C31 C29 H29 107.7 . . ?
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 . . ?
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 . . ?
C24 C32 H32 107.7 . . ?
C24 C32 C33 112.3(3) . . ?
C24 C32 C34 111.1(3) . . ?
C33 C32 H32 107.7 . . ?
C34 C32 H32 107.7 . . ?
C34 C32 C33 110.1(3) . . ?
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 . . ?
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 . . ?
N3 C35 Si1 53.97(16) . . ?
N3 C35 C36 126.2(3) . . ?
N4 C35 Si1 53.69(16) . . ?
N4 C35 N3 107.6(3) . . ?
N4 C35 C36 126.1(3) . . ?
C36 C35 Si1 178.1(3) . . ?
C37 C36 C35 120.0(3) . . ?
C41 C36 C35 120.0(3) . . ?
C41 C36 C37 120.0(3) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.1 . . ?
C39 C38 C37 119.8(4) . . ?
C39 C38 H38 120.1 . . ?
C38 C39 H39 119.7 . . ?
C38 C39 C40 120.5(3) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.3 . . ?
C41 C40 C39 119.5(4) . . ?
C41 C40 H40 120.3 . . ?
C36 C41 C40 120.4(4) . . ?
C36 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
N3 C42 C43 114.1(3) . . ?
N3 C42 C44 108.9(3) . . ?
N3 C42 C45 107.5(3) . . ?
C44 C42 C43 109.5(3) . . ?
C45 C42 C43 106.2(3) . . ?
C45 C42 C44 110.6(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 C47 108.2(3) . . ?
N4 C46 C48 106.6(3) . . ?
N4 C46 C49 113.8(3) . . ?
C47 C46 C48 110.1(4) . . ?
C47 C46 C49 111.3(4) . . ?
C49 C46 C48 106.7(3) . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C50 C51 H51A 110.2 . . ?
C50 C51 H51B 110.2 . . ?
H51A C51 H51B 108.5 . . ?
C52 C51 C50 108(2) . . ?
C52 C51 H51A 110.2 . . ?
C52 C51 H51B 110.2 . . ?
C51 C52 H52A 109.6 . . ?
C51 C52 H52B 109.6 . . ?
H52A C52 H52B 108.1 . . ?
C53 C52 C51 110.3(14) . . ?
C53 C52 H52A 109.6 . . ?
C53 C52 H52B 109.6 . . ?
C52 C53 H53A 109.4 . . ?
C52 C53 H53B 109.4 . . ?
C52 C53 C54 111.1(18) . . ?
H53A C53 H53B 108.0 . . ?
C54 C53 H53A 109.4 . . ?
C54 C53 H53B 109.4 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C57 C56 C55 110.8(17) . . ?
C57 C56 H56A 109.5 . . ?
C57 C56 H56B 109.5 . . ?
C56 C57 H57A 107.7 . . ?
C56 C57 H57B 107.7 . . ?
H57A C57 H57B 107.1 . . ?
C58 C57 C56 118.4(15) . . ?
C58 C57 H57A 107.7 . . ?
C58 C57 H57B 107.7 . . ?
C57 C58 H58A 110.1 . . ?
C57 C58 H58B 110.1 . . ?
C57 C58 C59 108.1(13) . . ?
H58A C58 H58B 108.4 . . ?
C59 C58 H58A 110.1 . . ?
C59 C58 H58B 110.1 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?

_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 4.635
_oxdiff_exptl_absorpt_empirical_full_min 0.245
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_1c_ReN2Si
_database_code_depnum_ccdc_archive 'CCDC 2048930'
loop_
_audit_author_name
_audit_author_address
'Erik Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1c_ReN2Si           
;
PROBLEM: Check Calcd Resid. Dens.  0.77A   From Re1             9.65 eA-3  
RESPONSE: Minor unresolved twinning present, resulting in a large q-peak in 
a non-chemically reasonable position near Re1.
;
_vrf_PLAT097_1c_ReN2Si           
;
PROBLEM: Large Reported Max.  (Positive) Residual Density      10.12 eA-3  
RESPONSE: Minor unresolved twinning present, resulting in a large q-peak in 
a non-chemically reasonable position near Re1.
;
_vrf_PLAT972_1c_ReN2Si           
;
PROBLEM: Check Calcd Resid. Dens.  0.56A   From Re1            -2.87 eA-3  
RESPONSE: Minor unresolved twinning present, resulting in a large q-peak in 
a non-chemically reasonable position near Re1.
;
# end Validation Reply Form
_audit_creation_date             2020-03-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (η5-Cp)(BDI)Re(μ-N2)Si[PhC(NtBu)2]
_chemical_formula_moiety         'C49 H69 N6 Re Si'
_chemical_formula_sum            'C49 H69 N6 Re Si'
_chemical_formula_weight         956.39
_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 0.0034 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)'

_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                   13.5200(7)
_cell_length_b                   25.1968(12)
_cell_length_c                   14.1374(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.580(2)
_cell_angle_gamma                90
_cell_volume                     4718.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    69801
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.851
_cell_measurement_theta_min      1.781
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.730
_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_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9271
_reflns_number_total             10424
_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_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         10.121
_refine_diff_density_min         -2.644
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0676
_refine_ls_restrained_S_all      1.150
_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
_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 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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 . . . . .


_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 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) . ?

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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_2_ReGe
_database_code_depnum_ccdc_archive 'CCDC 2048931'
loop_
_audit_author_name
_audit_author_address
'Erik Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_2_ReGe              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note  
RESPONSE: A suboptimal correction applied to the beamstop led to the
exclusion of these 13 reflections.
;
# end Validation Reply Form
_audit_creation_date             2019-09-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Re(Ge[PhC(NtBu)2])(η5-Cp)(BDI)
_chemical_formula_moiety         'C49 H69 Ge N4 Re'
_chemical_formula_sum            'C49 H69 Ge N4 Re'
_chemical_formula_weight         972.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Re Si C45 H50 N4'

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'
Ge Ge 0.1547 1.8001 '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                   9.3575(2)
_cell_length_b                   13.0104(3)
_cell_length_c                   20.9296(4)
_cell_angle_alpha                94.783(2)
_cell_angle_beta                 92.965(2)
_cell_angle_gamma                100.914(2)
_cell_volume                     2487.33(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    20616
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.6670
_cell_measurement_theta_min      3.0840
_shelx_estimated_absorpt_T_max   0.814
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    3.069
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.43259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark orange'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0853
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46677
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.859
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  36.00   0.50    7.00    --   -1.86  83.00 103.00  126
  2  ω    -18.00   7.00   0.50    7.00    --    2.17  83.00 103.00   50
  3  ω     28.00  71.00   0.50    7.00    --   -1.86  57.00 -30.00   86
  4  ω     -1.00  82.00   0.50    7.00    --    2.17  19.00-180.00  166
  5  ω      3.00  28.00   0.50    7.00    --    2.17 -83.00 -16.00   50
  6  ω    -11.00  30.00   0.50    7.00    --    2.17 -99.00  60.00   82
  7  ω     -2.00  36.00   0.50    7.00    --    2.17 -99.00 120.00   76
  8  ω    -17.50  24.00   0.50    7.00    --   -1.86 -83.00 -16.00   83
  9  ω    -11.00  35.00   0.50    7.00    --    2.17 -99.00-120.00   92
 10  ω    -12.00  36.00   0.50    7.00    --    2.17 -99.00-150.00   96
 11  ω    -17.00  -6.00   0.50    7.00    --    2.17 -83.00 -16.00   22
 12  ω    -38.50 -17.00   0.50    7.00    --    2.17 -77.00  60.00   43
 13  ω    -74.00 -16.00   0.50    7.00    --   -1.86 -57.00-120.00  116
 14  ω    -17.00   9.00   0.50    7.00    --   -1.86  57.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0193767000
_diffrn_orient_matrix_UB_12      -0.0464424000
_diffrn_orient_matrix_UB_13      -0.0213720000
_diffrn_orient_matrix_UB_21      0.0531578000
_diffrn_orient_matrix_UB_22      0.0211872000
_diffrn_orient_matrix_UB_23      -0.0207846000
_diffrn_orient_matrix_UB_31      0.0527887000
_diffrn_orient_matrix_UB_32      -0.0224729000
_diffrn_orient_matrix_UB_33      0.0165327000
_diffrn_oxdiff_digest_frames     
;
01faae9acb01498c879477bb519f5af9f80124200f4
;
_diffrn_oxdiff_digest_hkl        
;
01290ab0179b6d55c04f99a00f7e8e1b8378b9
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8838
_reflns_number_total             10142
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 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       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.607
_refine_diff_density_min         -1.541
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         10142
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      0.990
_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)+(0.0412P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0773
_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 Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C32(H32), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8), C4(H4), C1(H1), C5(H5), C3(H3), C27(H27), C26(H26), C37(H37),
 C25(H25), C15(H15), C41(H41), C13(H13), C39(H39), C38(H38), C40(H40), C14(H14)
2.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C48(H48A,H48B,
 H48C), C30(H30A,H30B,H30C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C19(H19A,
 H19B,H19C), C18(H18A,H18B,H18C), C49(H49A,H49B,H49C), C31(H31A,H31B,H31C),
 C34(H34A,H34B,H34C), C22(H22A,H22B,H22C), C44(H44A,H44B,H44C), C43(H43A,H43B,
 H43C), C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.54977(2) 0.46314(2) 0.71928(2) 0.01230(5) Uani 1 1 d . . . . .
Ge1 Ge 0.71228(3) 0.60939(3) 0.69186(2) 0.01411(9) Uani 1 1 d . . . . .
N2 N 0.6089(3) 0.4968(3) 0.82071(13) 0.0158(6) Uani 1 1 d . . . . .
N1 N 0.7074(3) 0.3610(2) 0.72285(13) 0.0136(6) Uani 1 1 d . . . . .
N3 N 0.7246(3) 0.7194(3) 0.62932(13) 0.0167(6) Uani 1 1 d . . . . .
N4 N 0.8705(3) 0.7435(2) 0.71639(13) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.7344(3) 0.4915(3) 0.85138(16) 0.0166(7) Uani 1 1 d . . . . .
C2 C 0.3190(3) 0.4746(3) 0.72876(16) 0.0194(8) Uani 1 1 d . . . . .
H2 H 0.2890 0.5114 0.7652 0.023 Uiso 1 1 calc R . . . .
C8 C 0.8394(3) 0.4419(3) 0.82200(16) 0.0182(8) Uani 1 1 d . . . . .
H8 H 0.9344 0.4569 0.8431 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3821(3) 0.3439(3) 0.65977(17) 0.0199(8) Uani 1 1 d . . . . .
H4 H 0.4010 0.2782 0.6427 0.024 Uiso 1 1 calc R . . . .
C7 C 0.8213(3) 0.3747(3) 0.76659(17) 0.0168(7) Uani 1 1 d . . . . .
C1 C 0.3590(3) 0.5162(3) 0.67012(16) 0.0172(7) Uani 1 1 d . . . . .
H1 H 0.3597 0.5865 0.6607 0.021 Uiso 1 1 calc R . . . .
C11 C 0.4939(3) 0.5268(3) 0.85791(15) 0.0182(8) Uani 1 1 d . . . . .
C5 C 0.3977(3) 0.4363(3) 0.62791(15) 0.0165(7) Uani 1 1 d . . . . .
H5 H 0.4286 0.4438 0.5857 0.020 Uiso 1 1 calc R . . . .
C35 C 0.8412(3) 0.7819(3) 0.66169(16) 0.0153(7) Uani 1 1 d . . . . .
C3 C 0.3326(3) 0.3659(3) 0.72244(17) 0.0202(8) Uani 1 1 d . . . . .
H3 H 0.3126 0.3176 0.7539 0.024 Uiso 1 1 calc R . . . .
C16 C 0.3956(3) 0.4478(3) 0.88365(16) 0.0211(8) Uani 1 1 d . . . . .
C23 C 0.6924(3) 0.2789(3) 0.67173(16) 0.0148(7) Uani 1 1 d . . . . .
C17 C 0.4211(4) 0.3359(3) 0.88399(17) 0.0217(8) Uani 1 1 d . . . . .
H17 H 0.4761 0.3211 0.8457 0.026 Uiso 1 1 calc R . . . .
C28 C 0.7625(3) 0.2957(3) 0.61457(16) 0.0161(7) Uani 1 1 d . . . . .
C47 C 0.5381(4) 0.6461(3) 0.54535(17) 0.0239(8) Uani 1 1 d . . . . .
H47A H 0.6035 0.6030 0.5267 0.036 Uiso 1 1 calc GR . . . .
H47B H 0.4719 0.6617 0.5113 0.036 Uiso 1 1 calc GR . . . .
H47C H 0.4811 0.6076 0.5769 0.036 Uiso 1 1 calc GR . . . .
C12 C 0.4747(3) 0.6311(3) 0.86356(15) 0.0193(8) Uani 1 1 d . . . . .
C24 C 0.6005(3) 0.1811(3) 0.67814(17) 0.0184(7) Uani 1 1 d . . . . .
C46 C 0.6272(3) 0.7477(3) 0.57816(16) 0.0172(7) Uani 1 1 d . . . . .
C20 C 0.5865(4) 0.7205(3) 0.84239(17) 0.0209(8) Uani 1 1 d . . . . .
H20 H 0.6661 0.6892 0.8233 0.025 Uiso 1 1 calc R . . . .
C6 C 0.9407(3) 0.3120(3) 0.75542(17) 0.0212(8) Uani 1 1 d . . . . .
H6A H 0.8968 0.2403 0.7375 0.032 Uiso 1 1 calc GR . . . .
H6B H 0.9953 0.3095 0.7963 0.032 Uiso 1 1 calc GR . . . .
H6C H 1.0070 0.3457 0.7252 0.032 Uiso 1 1 calc GR . . . .
C10 C 0.7738(4) 0.5407(3) 0.91925(16) 0.0232(8) Uani 1 1 d . . . . .
H10A H 0.8381 0.6094 0.9186 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.8242 0.4950 0.9433 0.035 Uiso 1 1 calc GR . . . .
H10C H 0.6849 0.5497 0.9400 0.035 Uiso 1 1 calc GR . . . .
C36 C 0.9254(3) 0.8789(3) 0.63878(16) 0.0176(7) Uani 1 1 d . . . . .
C48 C 0.7086(4) 0.8062(4) 0.52595(18) 0.0295(10) Uani 1 1 d . . . . .
H48A H 0.7565 0.8770 0.5440 0.044 Uiso 1 1 calc GR . . . .
H48B H 0.6390 0.8114 0.4903 0.044 Uiso 1 1 calc GR . . . .
H48C H 0.7820 0.7676 0.5102 0.044 Uiso 1 1 calc GR . . . .
C30 C 0.8143(4) 0.4558(3) 0.55262(17) 0.0217(8) Uani 1 1 d . . . . .
H30A H 0.8056 0.4132 0.5112 0.033 Uiso 1 1 calc GR . . . .
H30B H 0.8831 0.5221 0.5504 0.033 Uiso 1 1 calc GR . . . .
H30C H 0.7186 0.4707 0.5625 0.033 Uiso 1 1 calc GR . . . .
C27 C 0.7318(3) 0.2164(3) 0.56348(17) 0.0201(8) Uani 1 1 d . . . . .
H27 H 0.7772 0.2274 0.5244 0.024 Uiso 1 1 calc R . . . .
C42 C 1.0132(3) 0.7610(3) 0.75445(17) 0.0202(8) Uani 1 1 d . . . . .
C32 C 0.5284(4) 0.1606(3) 0.74092(18) 0.0246(8) Uani 1 1 d . . . . .
H32 H 0.5124 0.2296 0.7611 0.030 Uiso 1 1 calc R . . . .
C26 C 0.6375(4) 0.1230(3) 0.56855(18) 0.0222(8) Uani 1 1 d . . . . .
H26 H 0.6165 0.0706 0.5331 0.027 Uiso 1 1 calc R . . . .
C29 C 0.8702(3) 0.3952(3) 0.60575(16) 0.0165(7) Uani 1 1 d . . . . .
H29 H 0.8829 0.4415 0.6471 0.020 Uiso 1 1 calc R . . . .
C37 C 1.0326(4) 0.8718(3) 0.59527(17) 0.0220(8) Uani 1 1 d . . . . .
H37 H 1.0524 0.8051 0.5808 0.026 Uiso 1 1 calc R . . . .
C21 C 0.5217(4) 0.7783(4) 0.79094(19) 0.0273(9) Uani 1 1 d . . . . .
H21A H 0.4795 0.7279 0.7543 0.041 Uiso 1 1 calc GR . . . .
H21B H 0.5986 0.8319 0.7767 0.041 Uiso 1 1 calc GR . . . .
H21C H 0.4454 0.8119 0.8088 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.9802(4) 0.7175(4) 0.81887(18) 0.0262(9) Uani 1 1 d . . . . .
H45A H 0.9197 0.7597 0.8421 0.039 Uiso 1 1 calc GR . . . .
H45B H 1.0718 0.7204 0.8445 0.039 Uiso 1 1 calc GR . . . .
H45C H 0.9278 0.6444 0.8113 0.039 Uiso 1 1 calc GR . . . .
C25 C 0.5733(4) 0.1062(3) 0.62626(18) 0.0213(8) Uani 1 1 d . . . . .
H25 H 0.5090 0.0414 0.6299 0.026 Uiso 1 1 calc R . . . .
C19 C 0.5153(4) 0.3237(4) 0.94428(19) 0.0300(10) Uani 1 1 d . . . . .
H19A H 0.6116 0.3691 0.9441 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.5264 0.2503 0.9444 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.4680 0.3439 0.9828 0.045 Uiso 1 1 calc GR . . . .
C15 C 0.2734(4) 0.4756(4) 0.91076(17) 0.0243(9) Uani 1 1 d . . . . .
H15 H 0.2051 0.4229 0.9278 0.029 Uiso 1 1 calc R . . . .
C18 C 0.2814(4) 0.2522(4) 0.8801(2) 0.0313(10) Uani 1 1 d . . . . .
H18A H 0.2348 0.2563 0.9209 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.3054 0.1824 0.8718 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.2145 0.2642 0.8452 0.047 Uiso 1 1 calc GR . . . .
C41 C 0.8967(4) 0.9765(3) 0.65970(17) 0.0211(8) Uani 1 1 d . . . . .
H41 H 0.8245 0.9815 0.6895 0.025 Uiso 1 1 calc R . . . .
C49 C 0.5267(4) 0.8142(4) 0.60890(18) 0.0273(9) Uani 1 1 d . . . . .
H49A H 0.4707 0.7749 0.6404 0.041 Uiso 1 1 calc GR . . . .
H49B H 0.4596 0.8310 0.5756 0.041 Uiso 1 1 calc GR . . . .
H49C H 0.5853 0.8795 0.6305 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.3507(4) 0.6536(4) 0.89094(17) 0.0250(9) Uani 1 1 d . . . . .
H13 H 0.3358 0.7240 0.8941 0.030 Uiso 1 1 calc R . . . .
C39 C 1.0796(4) 1.0590(4) 0.59424(19) 0.0305(10) Uani 1 1 d . . . . .
H39 H 1.1325 1.1208 0.5789 0.037 Uiso 1 1 calc R . . . .
C38 C 1.1095(4) 0.9622(4) 0.57344(18) 0.0278(9) Uani 1 1 d . . . . .
H38 H 1.1829 0.9577 0.5442 0.033 Uiso 1 1 calc R . . . .
C40 C 0.9734(4) 1.0671(4) 0.63709(19) 0.0281(9) Uani 1 1 d . . . . .
H40 H 0.9532 1.1340 0.6509 0.034 Uiso 1 1 calc R . . . .
C31 C 1.0202(3) 0.3723(3) 0.58981(18) 0.0242(9) Uani 1 1 d . . . . .
H31A H 1.0551 0.3319 0.6227 0.036 Uiso 1 1 calc GR . . . .
H31B H 1.0894 0.4388 0.5888 0.036 Uiso 1 1 calc GR . . . .
H31C H 1.0117 0.3316 0.5478 0.036 Uiso 1 1 calc GR . . . .
C14 C 0.2489(4) 0.5768(4) 0.91364(17) 0.0265(9) Uani 1 1 d . . . . .
H14 H 0.1633 0.5934 0.9310 0.032 Uiso 1 1 calc R . . . .
C34 C 0.6264(5) 0.1183(4) 0.7879(2) 0.0375(11) Uani 1 1 d . . . . .
H34A H 0.6457 0.0511 0.7692 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.5781 0.1078 0.8279 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.7187 0.1688 0.7969 0.056 Uiso 1 1 calc GR . . . .
C22 C 0.6547(4) 0.7974(4) 0.8994(2) 0.0328(10) Uani 1 1 d . . . . .
H22A H 0.5787 0.8287 0.9196 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.7280 0.8530 0.8847 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.7013 0.7601 0.9308 0.049 Uiso 1 1 calc GR . . . .
C44 C 1.0868(4) 0.8758(4) 0.7673(2) 0.0337(10) Uani 1 1 d . . . . .
H44A H 1.1213 0.9021 0.7272 0.051 Uiso 1 1 calc GR . . . .
H44B H 1.1698 0.8826 0.7989 0.051 Uiso 1 1 calc GR . . . .
H44C H 1.0168 0.9167 0.7840 0.051 Uiso 1 1 calc GR . . . .
C43 C 1.1120(4) 0.6966(4) 0.7192(2) 0.0360(11) Uani 1 1 d . . . . .
H43A H 1.0621 0.6229 0.7117 0.054 Uiso 1 1 calc GR . . . .
H43B H 1.2031 0.7015 0.7456 0.054 Uiso 1 1 calc GR . . . .
H43C H 1.1337 0.7245 0.6780 0.054 Uiso 1 1 calc GR . . . .
C33 C 0.3794(4) 0.0862(4) 0.7311(2) 0.0392(11) Uani 1 1 d . . . . .
H33A H 0.3190 0.1103 0.6980 0.059 Uiso 1 1 calc GR . . . .
H33B H 0.3311 0.0859 0.7715 0.059 Uiso 1 1 calc GR . . . .
H33C H 0.3929 0.0150 0.7175 0.059 Uiso 1 1 calc GR . . . .


_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 Ge1 2.3322(4) . ?
Re1 N2 2.153(3) . ?
Re1 N1 2.166(3) . ?
Re1 C2 2.210(3) . ?
Re1 C4 2.230(4) . ?
Re1 C1 2.262(3) . ?
Re1 C5 2.285(3) . ?
Re1 C3 2.188(3) . ?
Ge1 N3 2.010(3) . ?
Ge1 N4 2.072(3) . ?
Ge1 C35 2.487(4) . ?
N2 C9 1.325(4) . ?
N2 C11 1.453(4) . ?
N1 C7 1.344(4) . ?
N1 C23 1.429(5) . ?
N3 C35 1.344(5) . ?
N3 C46 1.485(4) . ?
N4 C35 1.323(4) . ?
N4 C42 1.488(4) . ?
C9 C8 1.413(5) . ?
C9 C10 1.506(5) . ?
C2 H2 0.9500 . ?
C2 C1 1.422(5) . ?
C2 C3 1.439(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.376(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.410(5) . ?
C4 C3 1.437(5) . ?
C7 C6 1.520(5) . ?
C1 H1 0.9500 . ?
C1 C5 1.419(5) . ?
C11 C16 1.406(5) . ?
C11 C12 1.399(6) . ?
C5 H5 0.9500 . ?
C35 C36 1.486(5) . ?
C3 H3 0.9500 . ?
C16 C17 1.519(6) . ?
C16 C15 1.396(5) . ?
C23 C28 1.407(5) . ?
C23 C24 1.416(5) . ?
C17 H17 1.0000 . ?
C17 C19 1.538(5) . ?
C17 C18 1.529(5) . ?
C28 C27 1.400(5) . ?
C28 C29 1.514(5) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 C46 1.513(5) . ?
C12 C20 1.523(5) . ?
C12 C13 1.389(5) . ?
C24 C32 1.528(5) . ?
C24 C25 1.376(5) . ?
C46 C48 1.536(5) . ?
C46 C49 1.524(5) . ?
C20 H20 1.0000 . ?
C20 C21 1.527(5) . ?
C20 C22 1.521(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C36 C37 1.400(5) . ?
C36 C41 1.388(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C29 1.541(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.376(6) . ?
C42 C45 1.529(5) . ?
C42 C44 1.517(6) . ?
C42 C43 1.536(6) . ?
C32 H32 1.0000 . ?
C32 C34 1.515(5) . ?
C32 C33 1.532(5) . ?
C26 H26 0.9500 . ?
C26 C25 1.392(5) . ?
C29 H29 1.0000 . ?
C29 C31 1.537(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.383(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C25 H25 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C14 1.376(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.392(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C39 H39 0.9500 . ?
C39 C38 1.382(7) . ?
C39 C40 1.385(6) . ?
C38 H38 0.9500 . ?
C40 H40 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C14 H14 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 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
N2 Re1 Ge1 93.82(8) . . ?
N2 Re1 N1 84.13(11) . . ?
N2 Re1 C2 94.18(11) . . ?
N2 Re1 C4 134.59(12) . . ?
N2 Re1 C1 122.99(12) . . ?
N2 Re1 C5 156.20(11) . . ?
N2 Re1 C3 99.71(12) . . ?
N1 Re1 Ge1 95.85(7) . . ?
N1 Re1 C2 145.32(13) . . ?
N1 Re1 C4 93.98(12) . . ?
N1 Re1 C1 151.38(12) . . ?
N1 Re1 C5 115.06(12) . . ?
N1 Re1 C3 107.82(13) . . ?
C2 Re1 Ge1 118.81(10) . . ?
C2 Re1 C4 62.98(14) . . ?
C2 Re1 C1 37.05(12) . . ?
C2 Re1 C5 62.02(12) . . ?
C4 Re1 Ge1 131.35(9) . . ?
C4 Re1 C1 61.17(14) . . ?
C4 Re1 C5 36.38(13) . . ?
C1 Re1 Ge1 91.53(9) . . ?
C1 Re1 C5 36.37(13) . . ?
C5 Re1 Ge1 97.78(9) . . ?
C3 Re1 Ge1 153.70(10) . . ?
C3 Re1 C2 38.18(15) . . ?
C3 Re1 C4 37.96(13) . . ?
C3 Re1 C1 62.19(13) . . ?
C3 Re1 C5 62.16(12) . . ?
Re1 Ge1 C35 168.38(7) . . ?
N3 Ge1 Re1 139.77(8) . . ?
N3 Ge1 N4 64.65(11) . . ?
N3 Ge1 C35 32.64(11) . . ?
N4 Ge1 Re1 151.48(8) . . ?
N4 Ge1 C35 32.15(11) . . ?
C9 N2 Re1 127.4(2) . . ?
C9 N2 C11 118.5(3) . . ?
C11 N2 Re1 114.05(19) . . ?
C7 N1 Re1 124.5(3) . . ?
C7 N1 C23 119.2(3) . . ?
C23 N1 Re1 116.16(19) . . ?
C35 N3 Ge1 93.6(2) . . ?
C35 N3 C46 127.4(3) . . ?
C46 N3 Ge1 136.8(2) . . ?
C35 N4 Ge1 91.5(2) . . ?
C35 N4 C42 127.5(3) . . ?
C42 N4 Ge1 131.8(2) . . ?
N2 C9 C8 122.1(3) . . ?
N2 C9 C10 121.4(3) . . ?
C8 C9 C10 116.5(3) . . ?
Re1 C2 H2 121.7 . . ?
C1 C2 Re1 73.46(18) . . ?
C1 C2 H2 126.5 . . ?
C1 C2 C3 107.0(3) . . ?
C3 C2 Re1 70.07(18) . . ?
C3 C2 H2 126.5 . . ?
C9 C8 H8 116.0 . . ?
C7 C8 C9 128.1(3) . . ?
C7 C8 H8 116.0 . . ?
Re1 C4 H4 122.5 . . ?
C5 C4 Re1 73.9(2) . . ?
C5 C4 H4 125.8 . . ?
C5 C4 C3 108.5(3) . . ?
C3 C4 Re1 69.4(2) . . ?
C3 C4 H4 125.8 . . ?
N1 C7 C8 125.0(3) . . ?
N1 C7 C6 118.8(3) . . ?
C8 C7 C6 116.2(3) . . ?
Re1 C1 H1 124.0 . . ?
C2 C1 Re1 69.49(17) . . ?
C2 C1 H1 125.4 . . ?
C5 C1 Re1 72.70(18) . . ?
C5 C1 C2 109.3(3) . . ?
C5 C1 H1 125.4 . . ?
C16 C11 N2 118.8(3) . . ?
C12 C11 N2 120.3(3) . . ?
C12 C11 C16 120.7(3) . . ?
Re1 C5 H5 124.9 . . ?
C4 C5 Re1 69.68(18) . . ?
C4 C5 C1 107.8(3) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 Re1 70.93(18) . . ?
C1 C5 H5 126.1 . . ?
N3 C35 Ge1 53.78(17) . . ?
N3 C35 C36 124.8(3) . . ?
N4 C35 Ge1 56.39(18) . . ?
N4 C35 N3 109.9(3) . . ?
N4 C35 C36 125.3(3) . . ?
C36 C35 Ge1 174.2(3) . . ?
Re1 C3 H3 121.2 . . ?
C2 C3 Re1 71.75(19) . . ?
C2 C3 H3 126.2 . . ?
C4 C3 Re1 72.61(19) . . ?
C4 C3 C2 107.5(3) . . ?
C4 C3 H3 126.2 . . ?
C11 C16 C17 122.0(3) . . ?
C15 C16 C11 117.9(4) . . ?
C15 C16 C17 120.1(3) . . ?
C28 C23 N1 121.0(3) . . ?
C28 C23 C24 120.0(3) . . ?
C24 C23 N1 119.0(3) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C19 111.0(3) . . ?
C16 C17 C18 114.3(3) . . ?
C19 C17 H17 107.7 . . ?
C18 C17 H17 107.7 . . ?
C18 C17 C19 108.2(3) . . ?
C23 C28 C29 123.1(3) . . ?
C27 C28 C23 118.5(3) . . ?
C27 C28 C29 118.4(3) . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
C11 C12 C20 122.3(3) . . ?
C13 C12 C11 118.5(3) . . ?
C13 C12 C20 119.2(4) . . ?
C23 C24 C32 120.4(3) . . ?
C25 C24 C23 118.9(3) . . ?
C25 C24 C32 120.6(3) . . ?
N3 C46 C47 107.1(3) . . ?
N3 C46 C48 114.0(3) . . ?
N3 C46 C49 109.0(3) . . ?
C47 C46 C48 107.0(3) . . ?
C47 C46 C49 109.9(3) . . ?
C49 C46 C48 109.7(3) . . ?
C12 C20 H20 107.6 . . ?
C12 C20 C21 112.2(3) . . ?
C21 C20 H20 107.6 . . ?
C22 C20 C12 111.1(3) . . ?
C22 C20 H20 107.6 . . ?
C22 C20 C21 110.4(4) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 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 . . ?
C37 C36 C35 120.0(3) . . ?
C41 C36 C35 120.1(3) . . ?
C41 C36 C37 119.9(3) . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
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 . . ?
C28 C27 H27 119.2 . . ?
C26 C27 C28 121.6(3) . . ?
C26 C27 H27 119.2 . . ?
N4 C42 C45 105.8(3) . . ?
N4 C42 C44 113.9(3) . . ?
N4 C42 C43 108.1(3) . . ?
C45 C42 C43 109.2(3) . . ?
C44 C42 C45 108.5(3) . . ?
C44 C42 C43 111.1(3) . . ?
C24 C32 H32 107.4 . . ?
C24 C32 C33 113.2(3) . . ?
C34 C32 C24 111.5(3) . . ?
C34 C32 H32 107.4 . . ?
C34 C32 C33 109.5(3) . . ?
C33 C32 H32 107.4 . . ?
C27 C26 H26 120.4 . . ?
C27 C26 C25 119.1(4) . . ?
C25 C26 H26 120.4 . . ?
C28 C29 C30 111.7(3) . . ?
C28 C29 H29 108.1 . . ?
C28 C29 C31 111.8(3) . . ?
C30 C29 H29 108.1 . . ?
C31 C29 C30 109.0(3) . . ?
C31 C29 H29 108.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(4) . . ?
C38 C37 H37 120.1 . . ?
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 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C24 C25 C26 121.7(3) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
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 . . ?
C16 C15 H15 119.0 . . ?
C14 C15 C16 122.0(4) . . ?
C14 C15 H15 119.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C36 C41 H41 120.0 . . ?
C36 C41 C40 120.1(3) . . ?
C40 C41 H41 120.0 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C12 C13 H13 119.0 . . ?
C14 C13 C12 121.9(4) . . ?
C14 C13 H13 119.0 . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.9(4) . . ?
C40 C39 H39 119.6 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 119.9(4) . . ?
C39 C38 H38 120.0 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 C41 119.4(4) . . ?
C39 C40 H40 120.3 . . ?
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 . . ?
C15 C14 C13 118.8(3) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
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 . . ?
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 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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 . . ?

_smtbx_masks_special_details     ?
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 -0.177 0.000 0.000 412.8 55.9 ?

_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 2.837
_oxdiff_exptl_absorpt_empirical_full_min 0.216
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_1b_ReSiH
_database_code_depnum_ccdc_archive 'CCDC 2048929'
loop_
_audit_author_name
_audit_author_address
'Erik Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2019-08-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        (BDI)Re(μ-η5:η1-C5H4)(SiH[PhC(NtBu)2])
_chemical_formula_moiety         'C49 H69 N4 Re Si'
_chemical_formula_sum            'C49 H69 N4 Re Si'
_chemical_formula_weight         928.37
_chemical_melting_point          484-491
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)'

_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                   22.1653(8)
_cell_length_b                   10.2310(4)
_cell_length_c                   19.6887(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.1530(10)
_cell_angle_gamma                90
_cell_volume                     4439.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    61901
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.097
_cell_measurement_theta_min      2.134
_shelx_estimated_absorpt_T_max   0.930
_shelx_estimated_absorpt_T_min   0.854
_exptl_absorpt_coefficient_mu    2.966
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.055
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0260
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            61901
_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         27.097
_diffrn_reflns_theta_min         2.134
_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_source                   'Advanced Light Source, station 12.2.1'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8331
_reflns_number_total             9088
_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       '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 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9088
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0193
_refine_ls_restrained_S_all      1.065
_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)+(0.0064P)²+4.2828P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0409
_refine_ls_wR_factor_ref         0.0422
_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 Ternary CH refined with riding coordinates:
 C32(H32), C17(H17), C20(H20), C29(H29)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C2(H2), C41(H41), C13(H13), C3(H3), C5(H5), C37(H37),
 C4(H4), C40(H40), C15(H15), C39(H39), C27(H27), C38(H38), C25(H25), C26(H26)
2.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C43(H43A,H43B,H43C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C31(H31A,H31B,H31C), C18(H18A,H18B,H18C), C49(H49A,
 H49B,H49C), C30(H30A,H30B,H30C), C19(H19A,H19B,H19C), C33(H33A,H33B,H33C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C48(H48A,H48B,H48C), C47(H47A,H47B,
 H47C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
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 0.22636(2) 0.59133(2) 0.39618(2) 0.01175(3) Uani 1 1 d . . . . .
Si1 Si 0.33113(3) 0.49080(6) 0.40339(3) 0.01679(13) Uani 1 1 d . . . . .
N1 N 0.15884(8) 0.45685(17) 0.37125(9) 0.0153(4) Uani 1 1 d . . . . .
N2 N 0.19802(8) 0.59673(17) 0.49241(9) 0.0152(4) Uani 1 1 d . . . . .
N3 N 0.33297(8) 0.30304(18) 0.42746(9) 0.0185(4) Uani 1 1 d . . . . .
N4 N 0.38027(8) 0.39497(19) 0.35051(10) 0.0220(4) Uani 1 1 d . . . . .
C8 C 0.12810(10) 0.4167(2) 0.48311(12) 0.0194(5) Uani 1 1 d . . . . .
H8 H 0.1063 0.3579 0.5088 0.023 Uiso 1 1 calc R . . . .
C35 C 0.37597(10) 0.2851(2) 0.38676(11) 0.0208(5) Uani 1 1 d . . . . .
C14 C 0.08843(11) 0.4017(3) 0.16432(12) 0.0303(6) Uani 1 1 d . . . . .
H14 H 0.0708 0.3866 0.1189 0.036 Uiso 1 1 calc R . . . .
C36 C 0.41416(10) 0.1646(2) 0.38490(12) 0.0226(5) Uani 1 1 d . . . . .
C9 C 0.12465(9) 0.3927(2) 0.41355(12) 0.0181(5) Uani 1 1 d . . . . .
C2 C 0.29617(10) 0.7499(2) 0.39942(11) 0.0185(5) Uani 1 1 d . . . . .
H2 H 0.3197 0.7809 0.4394 0.022 Uiso 1 1 calc R . . . .
C24 C 0.16938(11) 0.8178(2) 0.52523(11) 0.0226(5) Uani 1 1 d . . . . .
C41 C 0.47090(10) 0.1606(2) 0.42230(12) 0.0258(5) Uani 1 1 d . . . . .
H41 H 0.4856 0.2346 0.4481 0.031 Uiso 1 1 calc R . . . .
C13 C 0.13492(11) 0.3232(2) 0.19276(12) 0.0271(5) Uani 1 1 d . . . . .
H13 H 0.1498 0.2555 0.1661 0.033 Uiso 1 1 calc R . . . .
C1 C 0.31309(9) 0.6460(2) 0.35549(11) 0.0172(5) Uani 1 1 d . . . . .
C42 C 0.31885(10) 0.2222(2) 0.48647(11) 0.0204(5) Uani 1 1 d . . . . .
C23 C 0.21240(10) 0.7156(2) 0.53183(10) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.23859(10) 0.7974(2) 0.37268(11) 0.0182(5) Uani 1 1 d . . . . .
H3 H 0.2160 0.8632 0.3927 0.022 Uiso 1 1 calc R . . . .
C12 C 0.16072(11) 0.3411(2) 0.25999(11) 0.0226(5) Uani 1 1 d . . . . .
C11 C 0.13799(10) 0.4408(2) 0.29876(11) 0.0191(5) Uani 1 1 d . . . . .
C7 C 0.15929(9) 0.5155(2) 0.51982(11) 0.0180(5) Uani 1 1 d . . . . .
C10 C 0.07986(11) 0.2893(2) 0.38550(13) 0.0292(6) Uani 1 1 d . . . . .
H10A H 0.0507 0.3280 0.3502 0.044 Uiso 1 1 calc GR . . . .
H10B H 0.0582 0.2550 0.4225 0.044 Uiso 1 1 calc GR . . . .
H10C H 0.1017 0.2180 0.3656 0.044 Uiso 1 1 calc GR . . . .
C32 C 0.10984(11) 0.8092(3) 0.47870(13) 0.0317(6) Uani 1 1 d . . . . .
H32 H 0.1138 0.7373 0.4451 0.038 Uiso 1 1 calc R . . . .
C5 C 0.26567(10) 0.6382(2) 0.29866(11) 0.0194(5) Uani 1 1 d . . . . .
H5 H 0.2654 0.5816 0.2604 0.023 Uiso 1 1 calc R . . . .
C16 C 0.09158(10) 0.5243(2) 0.26929(12) 0.0246(5) Uani 1 1 d . . . . .
C37 C 0.39317(11) 0.0554(2) 0.34751(12) 0.0275(6) Uani 1 1 d . . . . .
H37 H 0.3546 0.0579 0.3214 0.033 Uiso 1 1 calc R . . . .
C4 C 0.22016(10) 0.7292(2) 0.31012(11) 0.0196(5) Uani 1 1 d . . . . .
H4 H 0.1835 0.7431 0.2814 0.024 Uiso 1 1 calc R . . . .
C40 C 0.50624(11) 0.0487(3) 0.42201(13) 0.0307(6) Uani 1 1 d . . . . .
H40 H 0.5454 0.0468 0.4469 0.037 Uiso 1 1 calc R . . . .
C15 C 0.06774(11) 0.5021(3) 0.20218(12) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.0364 0.5575 0.1819 0.034 Uiso 1 1 calc R . . . .
C46 C 0.42698(12) 0.4344(3) 0.30501(14) 0.0339(6) Uani 1 1 d . . . . .
C6 C 0.14944(12) 0.5259(3) 0.59481(12) 0.0297(6) Uani 1 1 d . . . . .
H6A H 0.1829 0.4825 0.6227 0.045 Uiso 1 1 calc GR . . . .
H6B H 0.1110 0.4838 0.6023 0.045 Uiso 1 1 calc GR . . . .
H6C H 0.1481 0.6183 0.6078 0.045 Uiso 1 1 calc GR . . . .
C39 C 0.48456(12) -0.0596(3) 0.38559(13) 0.0323(6) Uani 1 1 d . . . . .
H39 H 0.5086 -0.1366 0.3863 0.039 Uiso 1 1 calc R . . . .
C27 C 0.27377(12) 0.8412(2) 0.61615(12) 0.0278(6) Uani 1 1 d . . . . .
H27 H 0.3093 0.8501 0.6473 0.033 Uiso 1 1 calc R . . . .
C43 C 0.31550(13) 0.0761(2) 0.47143(14) 0.0327(6) Uani 1 1 d . . . . .
H43A H 0.2906 0.0613 0.4279 0.049 Uiso 1 1 calc GR . . . .
H43B H 0.2973 0.0311 0.5082 0.049 Uiso 1 1 calc GR . . . .
H43C H 0.3565 0.0421 0.4685 0.049 Uiso 1 1 calc GR . . . .
C44 C 0.36611(11) 0.2495(3) 0.54719(12) 0.0330(6) Uani 1 1 d . . . . .
H44A H 0.4063 0.2226 0.5359 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.3558 0.2003 0.5871 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.3666 0.3432 0.5576 0.050 Uiso 1 1 calc GR . . . .
C17 C 0.06627(11) 0.6357(3) 0.30821(14) 0.0322(6) Uani 1 1 d . . . . .
H17 H 0.0980 0.6603 0.3460 0.039 Uiso 1 1 calc R . . . .
C38 C 0.42820(12) -0.0572(3) 0.34804(13) 0.0303(6) Uani 1 1 d . . . . .
H38 H 0.4135 -0.1320 0.3228 0.036 Uiso 1 1 calc R . . . .
C28 C 0.26539(10) 0.7274(2) 0.57704(11) 0.0198(5) Uani 1 1 d . . . . .
C45 C 0.25671(10) 0.2678(2) 0.50299(12) 0.0236(5) Uani 1 1 d . . . . .
H45A H 0.2573 0.3628 0.5096 0.035 Uiso 1 1 calc GR . . . .
H45B H 0.2467 0.2249 0.5449 0.035 Uiso 1 1 calc GR . . . .
H45C H 0.2261 0.2452 0.4651 0.035 Uiso 1 1 calc GR . . . .
C20 C 0.21260(13) 0.2520(2) 0.28751(12) 0.0313(6) Uani 1 1 d . . . . .
H20 H 0.2272 0.2804 0.3350 0.038 Uiso 1 1 calc R . . . .
C25 C 0.18055(12) 0.9293(2) 0.56492(13) 0.0297(6) Uani 1 1 d . . . . .
H25 H 0.1522 0.9993 0.5604 0.036 Uiso 1 1 calc R . . . .
C26 C 0.23178(13) 0.9403(2) 0.61053(13) 0.0322(6) Uani 1 1 d . . . . .
H26 H 0.2381 1.0163 0.6381 0.039 Uiso 1 1 calc R . . . .
C29 C 0.31336(11) 0.6213(2) 0.58816(12) 0.0244(5) Uani 1 1 d . . . . .
H29 H 0.3042 0.5526 0.5524 0.029 Uiso 1 1 calc R . . . .
C31 C 0.37685(11) 0.6756(3) 0.58174(14) 0.0341(6) Uani 1 1 d . . . . .
H31A H 0.3769 0.7214 0.5380 0.051 Uiso 1 1 calc GR . . . .
H31B H 0.4061 0.6035 0.5838 0.051 Uiso 1 1 calc GR . . . .
H31C H 0.3882 0.7367 0.6193 0.051 Uiso 1 1 calc GR . . . .
C18 C 0.00966(13) 0.5968(3) 0.34085(16) 0.0456(8) Uani 1 1 d . . . . .
H18A H -0.0208 0.5622 0.3057 0.068 Uiso 1 1 calc GR . . . .
H18B H -0.0068 0.6736 0.3623 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.0201 0.5296 0.3756 0.068 Uiso 1 1 calc GR . . . .
C49 C 0.39621(12) 0.5148(3) 0.24575(13) 0.0365(7) Uani 1 1 d . . . . .
H49A H 0.3653 0.4614 0.2194 0.055 Uiso 1 1 calc GR . . . .
H49B H 0.4266 0.5429 0.2161 0.055 Uiso 1 1 calc GR . . . .
H49C H 0.3770 0.5919 0.2637 0.055 Uiso 1 1 calc GR . . . .
C30 C 0.31357(14) 0.5569(3) 0.65861(14) 0.0422(7) Uani 1 1 d . . . . .
H30A H 0.3213 0.6234 0.6943 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.3455 0.4903 0.6643 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.2741 0.5159 0.6622 0.063 Uiso 1 1 calc GR . . . .
C19 C 0.05280(12) 0.7580(3) 0.26369(16) 0.0440(7) Uani 1 1 d . . . . .
H19A H 0.0876 0.7768 0.2384 0.066 Uiso 1 1 calc GR . . . .
H19B H 0.0455 0.8326 0.2929 0.066 Uiso 1 1 calc GR . . . .
H19C H 0.0167 0.7425 0.2313 0.066 Uiso 1 1 calc GR . . . .
C33 C 0.09521(14) 0.9356(3) 0.43859(16) 0.0514(9) Uani 1 1 d . . . . .
H33A H 0.0867 1.0056 0.4702 0.077 Uiso 1 1 calc GR . . . .
H33B H 0.0596 0.9218 0.4053 0.077 Uiso 1 1 calc GR . . . .
H33C H 0.1300 0.9604 0.4146 0.077 Uiso 1 1 calc GR . . . .
C21 C 0.26500(12) 0.2642(3) 0.24358(14) 0.0357(6) Uani 1 1 d . . . . .
H21A H 0.2516 0.2351 0.1970 0.053 Uiso 1 1 calc GR . . . .
H21B H 0.2990 0.2098 0.2629 0.053 Uiso 1 1 calc GR . . . .
H21C H 0.2781 0.3557 0.2427 0.053 Uiso 1 1 calc GR . . . .
C22 C 0.19311(17) 0.1080(3) 0.28964(15) 0.0480(8) Uani 1 1 d . . . . .
H22A H 0.1594 0.0995 0.3178 0.072 Uiso 1 1 calc GR . . . .
H22B H 0.2274 0.0549 0.3093 0.072 Uiso 1 1 calc GR . . . .
H22C H 0.1800 0.0777 0.2432 0.072 Uiso 1 1 calc GR . . . .
C48 C 0.45787(16) 0.3189(3) 0.27398(17) 0.0608(11) Uani 1 1 d . . . . .
H48A H 0.4838 0.2734 0.3099 0.091 Uiso 1 1 calc GR . . . .
H48B H 0.4826 0.3507 0.2391 0.091 Uiso 1 1 calc GR . . . .
H48C H 0.4270 0.2585 0.2531 0.091 Uiso 1 1 calc GR . . . .
C47 C 0.47365(12) 0.5198(3) 0.34675(17) 0.0526(9) Uani 1 1 d . . . . .
H47A H 0.4535 0.5971 0.3632 0.079 Uiso 1 1 calc GR . . . .
H47B H 0.5048 0.5473 0.3180 0.079 Uiso 1 1 calc GR . . . .
H47C H 0.4926 0.4699 0.3858 0.079 Uiso 1 1 calc GR . . . .
C34 C 0.05622(12) 0.7770(3) 0.51838(16) 0.0430(7) Uani 1 1 d . . . . .
H34A H 0.0631 0.6923 0.5411 0.065 Uiso 1 1 calc GR . . . .
H34B H 0.0190 0.7733 0.4868 0.065 Uiso 1 1 calc GR . . . .
H34C H 0.0522 0.8449 0.5527 0.065 Uiso 1 1 calc GR . . . .
H1 H 0.3722(10) 0.529(2) 0.4599(12) 0.023(6) Uiso 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 Si1 2.5299(6) . ?
Re1 N1 2.0533(17) . ?
Re1 N2 2.0596(17) . ?
Re1 C2 2.238(2) . ?
Re1 C1 2.232(2) . ?
Re1 C3 2.182(2) . ?
Re1 C5 2.244(2) . ?
Re1 C4 2.198(2) . ?
Si1 N3 1.9779(19) . ?
Si1 N4 1.8641(19) . ?
Si1 C35 2.365(2) . ?
Si1 C1 1.868(2) . ?
Si1 H1 1.42(2) . ?
N1 C9 1.354(3) . ?
N1 C11 1.461(3) . ?
N2 C23 1.460(3) . ?
N2 C7 1.348(3) . ?
N3 C35 1.322(3) . ?
N3 C42 1.487(3) . ?
N4 C35 1.340(3) . ?
N4 C46 1.495(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(3) . ?
C8 C7 1.384(3) . ?
C35 C36 1.499(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.377(4) . ?
C14 C15 1.377(4) . ?
C36 C41 1.388(3) . ?
C36 C37 1.390(4) . ?
C9 C10 1.514(3) . ?
C2 H2 0.9500 . ?
C2 C1 1.445(3) . ?
C2 C3 1.414(3) . ?
C24 C23 1.411(3) . ?
C24 C32 1.526(3) . ?
C24 C25 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C40 1.387(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.397(3) . ?
C1 C5 1.453(3) . ?
C42 C43 1.523(3) . ?
C42 C44 1.529(3) . ?
C42 C45 1.522(3) . ?
C23 C28 1.401(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.436(3) . ?
C12 C11 1.400(3) . ?
C12 C20 1.521(3) . ?
C11 C16 1.413(3) . ?
C7 C6 1.519(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.532(4) . ?
C32 C34 1.527(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.408(3) . ?
C16 C15 1.388(3) . ?
C16 C17 1.514(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(3) . ?
C4 H4 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.378(4) . ?
C15 H15 0.9500 . ?
C46 C49 1.527(3) . ?
C46 C48 1.526(4) . ?
C46 C47 1.525(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C38 1.382(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.397(3) . ?
C27 C26 1.373(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.523(4) . ?
C17 C19 1.539(4) . ?
C38 H38 0.9500 . ?
C28 C29 1.518(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.526(4) . ?
C20 C22 1.537(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.375(4) . ?
C26 H26 0.9500 . ?
C29 H29 1.0000 . ?
C29 C31 1.531(3) . ?
C29 C30 1.535(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N1 Re1 Si1 112.46(5) . . ?
N1 Re1 N2 87.23(7) . . ?
N1 Re1 C2 167.54(7) . . ?
N1 Re1 C1 135.71(8) . . ?
N1 Re1 C3 134.49(7) . . ?
N1 Re1 C5 106.18(8) . . ?
N1 Re1 C4 105.19(8) . . ?
N2 Re1 Si1 109.14(5) . . ?
N2 Re1 C2 103.44(8) . . ?
N2 Re1 C1 133.07(8) . . ?
N2 Re1 C3 103.08(8) . . ?
N2 Re1 C5 165.03(8) . . ?
N2 Re1 C4 133.79(8) . . ?
C2 Re1 Si1 70.44(6) . . ?
C2 Re1 C5 62.52(8) . . ?
C1 Re1 Si1 45.66(6) . . ?
C1 Re1 C2 37.72(8) . . ?
C1 Re1 C5 37.88(8) . . ?
C3 Re1 Si1 105.70(6) . . ?
C3 Re1 C2 37.29(8) . . ?
C3 Re1 C1 63.28(8) . . ?
C3 Re1 C5 62.83(8) . . ?
C3 Re1 C4 38.29(8) . . ?
C5 Re1 Si1 72.34(6) . . ?
C4 Re1 Si1 106.58(6) . . ?
C4 Re1 C2 62.79(8) . . ?
C4 Re1 C1 63.10(8) . . ?
C4 Re1 C5 36.96(8) . . ?
Re1 Si1 H1 116.1(9) . . ?
N3 Si1 Re1 113.80(6) . . ?
N3 Si1 C35 33.99(7) . . ?
N3 Si1 H1 95.0(10) . . ?
N4 Si1 Re1 140.38(7) . . ?
N4 Si1 N3 67.96(8) . . ?
N4 Si1 C35 34.44(8) . . ?
N4 Si1 C1 105.74(9) . . ?
N4 Si1 H1 102.7(9) . . ?
C35 Si1 Re1 138.67(6) . . ?
C35 Si1 H1 96.4(10) . . ?
C1 Si1 Re1 58.70(6) . . ?
C1 Si1 N3 160.77(9) . . ?
C1 Si1 C35 139.18(9) . . ?
C1 Si1 H1 104.2(10) . . ?
C9 N1 Re1 128.26(14) . . ?
C9 N1 C11 113.99(17) . . ?
C11 N1 Re1 117.07(13) . . ?
C23 N2 Re1 116.15(13) . . ?
C7 N2 Re1 128.44(15) . . ?
C7 N2 C23 114.38(17) . . ?
C35 N3 Si1 89.26(14) . . ?
C35 N3 C42 128.49(18) . . ?
C42 N3 Si1 136.64(14) . . ?
C35 N4 Si1 93.69(14) . . ?
C35 N4 C46 129.70(19) . . ?
C46 N4 Si1 132.54(16) . . ?
C9 C8 H8 115.9 . . ?
C7 C8 H8 115.9 . . ?
C7 C8 C9 128.1(2) . . ?
N3 C35 Si1 56.76(11) . . ?
N3 C35 N4 107.68(19) . . ?
N3 C35 C36 125.1(2) . . ?
N4 C35 Si1 51.87(11) . . ?
N4 C35 C36 127.2(2) . . ?
C36 C35 Si1 169.29(17) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.5(2) . . ?
C41 C36 C35 119.6(2) . . ?
C41 C36 C37 119.3(2) . . ?
C37 C36 C35 121.1(2) . . ?
N1 C9 C8 123.2(2) . . ?
N1 C9 C10 120.2(2) . . ?
C8 C9 C10 116.7(2) . . ?
Re1 C2 H2 125.6 . . ?
C1 C2 Re1 70.90(11) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 Re1 69.19(12) . . ?
C3 C2 H2 125.9 . . ?
C3 C2 C1 108.18(19) . . ?
C23 C24 C32 123.0(2) . . ?
C25 C24 C23 118.6(2) . . ?
C25 C24 C32 118.4(2) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 C36 120.1(2) . . ?
C40 C41 H41 119.9 . . ?
C14 C13 H13 119.3 . . ?
C14 C13 C12 121.5(2) . . ?
C12 C13 H13 119.3 . . ?
Si1 C1 Re1 75.63(7) . . ?
C2 C1 Re1 71.38(11) . . ?
C2 C1 Si1 112.23(15) . . ?
C2 C1 C5 106.76(18) . . ?
C5 C1 Re1 71.51(11) . . ?
C5 C1 Si1 116.14(16) . . ?
N3 C42 C43 113.82(19) . . ?
N3 C42 C44 108.98(19) . . ?
N3 C42 C45 105.51(17) . . ?
C43 C42 C44 110.3(2) . . ?
C45 C42 C43 108.4(2) . . ?
C45 C42 C44 109.68(19) . . ?
C24 C23 N2 117.48(19) . . ?
C28 C23 N2 121.98(19) . . ?
C28 C23 C24 120.5(2) . . ?
Re1 C3 H3 120.9 . . ?
C2 C3 Re1 73.52(12) . . ?
C2 C3 H3 125.8 . . ?
C2 C3 C4 108.34(19) . . ?
C4 C3 Re1 71.46(12) . . ?
C4 C3 H3 125.8 . . ?
C13 C12 C11 118.5(2) . . ?
C13 C12 C20 118.5(2) . . ?
C11 C12 C20 123.0(2) . . ?
C12 C11 N1 121.32(19) . . ?
C12 C11 C16 120.4(2) . . ?
C16 C11 N1 118.2(2) . . ?
N2 C7 C8 123.0(2) . . ?
N2 C7 C6 120.6(2) . . ?
C8 C7 C6 116.3(2) . . ?
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 . . ?
C24 C32 H32 108.0 . . ?
C24 C32 C33 112.5(2) . . ?
C24 C32 C34 112.1(2) . . ?
C33 C32 H32 108.0 . . ?
C34 C32 H32 108.0 . . ?
C34 C32 C33 108.2(2) . . ?
Re1 C5 H5 125.3 . . ?
C1 C5 Re1 70.60(11) . . ?
C1 C5 H5 125.9 . . ?
C4 C5 Re1 69.73(12) . . ?
C4 C5 C1 108.2(2) . . ?
C4 C5 H5 125.9 . . ?
C11 C16 C17 122.7(2) . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C17 118.8(2) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(2) . . ?
C38 C37 H37 119.8 . . ?
Re1 C4 H4 122.3 . . ?
C3 C4 Re1 70.25(12) . . ?
C3 C4 H4 125.8 . . ?
C5 C4 Re1 73.31(12) . . ?
C5 C4 C3 108.40(19) . . ?
C5 C4 H4 125.8 . . ?
C41 C40 H40 120.0 . . ?
C39 C40 C41 120.0(2) . . ?
C39 C40 H40 120.0 . . ?
C14 C15 C16 121.5(2) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
N4 C46 C49 108.78(19) . . ?
N4 C46 C48 113.6(2) . . ?
N4 C46 C47 107.8(2) . . ?
C48 C46 C49 107.1(2) . . ?
C47 C46 C49 108.9(2) . . ?
C47 C46 C48 110.6(3) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C40 C39 H39 119.7 . . ?
C40 C39 C38 120.6(2) . . ?
C38 C39 H39 119.7 . . ?
C28 C27 H27 119.3 . . ?
C26 C27 H27 119.3 . . ?
C26 C27 C28 121.5(2) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C16 C17 H17 107.3 . . ?
C16 C17 C18 112.6(2) . . ?
C16 C17 C19 112.5(2) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 109.5(2) . . ?
C19 C17 H17 107.3 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(3) . . ?
C39 C38 H38 120.3 . . ?
C23 C28 C29 123.8(2) . . ?
C27 C28 C23 118.3(2) . . ?
C27 C28 C29 117.8(2) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C12 C20 H20 108.4 . . ?
C12 C20 C21 110.0(2) . . ?
C12 C20 C22 112.3(2) . . ?
C21 C20 H20 108.4 . . ?
C21 C20 C22 109.1(2) . . ?
C22 C20 H20 108.4 . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.3(2) . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.8(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C28 C29 H29 108.4 . . ?
C28 C29 C31 111.4(2) . . ?
C28 C29 C30 111.8(2) . . ?
C31 C29 H29 108.4 . . ?
C31 C29 C30 108.4(2) . . ?
C30 C29 H29 108.4 . . ?
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 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 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 . . ?
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 . . ?
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 . . ?
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 . . ?
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 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
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 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: diethyl ether'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4_ReSn
_database_code_depnum_ccdc_archive 'CCDC 2048933'
loop_
_audit_author_name
_audit_author_address
'Erik Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_audit_creation_date             2020-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        Re(Sn[PhC(NtBu)2])(η5-Cp)(BDI)
_chemical_formula_moiety         '4(C49 H69 N4 Re Sn), 3(C5 H12)'
_chemical_formula_sum            'C211 H312 N16 Re4 Sn4'
_chemical_formula_weight         4292.31
_chemical_melting_point          '110 (decomp)'
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)'
Sn Sn -0.5798 1.4962 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_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                   11.8518(5)
_cell_length_b                   19.5560(9)
_cell_length_c                   23.6281(11)
_cell_angle_alpha                65.925(2)
_cell_angle_beta                 78.503(2)
_cell_angle_gamma                88.700(2)
_cell_volume                     4889.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9370
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.096
_cell_measurement_theta_min      1.979
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.740
_exptl_absorpt_coefficient_mu    3.198
_exptl_absorpt_correction_T_max  0.7410
_exptl_absorpt_correction_T_min  0.6404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            maroon
_exptl_crystal_colour_primary    maroon
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2190
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_unetI/netI     0.0807
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            66753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.930
_diffrn_reflns_theta_max         27.096
_diffrn_reflns_theta_min         1.979
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17183
_reflns_number_total             20001
_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_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         1.927
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.210
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1117
_refine_ls_number_reflns         20001
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      0.992
_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)+(0.0659P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1209
_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. Rigid body (RIGU) restrains
 C1A, C2A, C3A, C4A, C5A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3. Others
 Fixed Sof: C1A(0.5) H1AA(0.5) H1AB(0.5) H1AC(0.5) C2A(0.5) H2AA(0.5)
 H2AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5) H5AC(0.5)
 C3A(0.5) H3AA(0.5) H3AB(0.5)
4.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C29(H29), C32(H32), C66(H66), C69(H69), C78(H78), C81(H81)
4.b Secondary CH2 refined with riding coordinates:
 C2A(H2AA,H2AB), C4A(H4AA,H4AB), C100(H10D,H10E), C101(H10F,H10G), C102(H10H,
 H10I), C3A(H3AA,H3AB)
4.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C13(H13), C14(H14), C15(H15),
 C25(H25), C26(H26), C27(H27), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C57(H57), C62(H62),
 C63(H63), C64(H64), C74(H74), C75(H75), C76(H76), C86(H86), C87(H87), C88(H88),
  C89(H89), C90(H90)
4.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C43(H43A,H43B,H43C),
 C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,H48B,
 H48C), C49(H49A,H49B,H49C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C67(H67A,
 H67B,H67C), C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C),
 C79(H79A,H79B,H79C), C80(H80A,H80B,H80C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C96(H96A,
 H96B,H96C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C), C1A(H1AA,H1AB,H1AC),
 C99(H99A,H99B,H99C), C103(H10J,H10K,H10L), C5A(H5AA,H5AB,H5AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.71572(2) 0.55067(2) 0.15716(2) 0.01197(6) Uani 1 1 d . . . . .
Sn1 Sn 0.77836(3) 0.69042(2) 0.05975(2) 0.01369(8) Uani 1 1 d . . . . .
N1 N 0.5548(3) 0.59079(19) 0.16219(16) 0.0129(8) Uani 1 1 d . . . . .
N2 N 0.7423(3) 0.5912(2) 0.22174(17) 0.0151(8) Uani 1 1 d . . . . .
N3 N 0.9118(3) 0.7806(2) 0.04822(17) 0.0153(8) Uani 1 1 d . . . . .
N4 N 0.9414(3) 0.7197(2) -0.01417(17) 0.0154(8) Uani 1 1 d . . . . .
C1 C 0.8568(4) 0.5086(2) 0.1003(2) 0.0176(10) Uani 1 1 d . . . . .
H1 H 0.9184 0.5402 0.0684 0.021 Uiso 1 1 calc R . . . .
C2 C 0.7461(4) 0.4934(3) 0.0903(2) 0.0205(11) Uani 1 1 d . . . . .
H2 H 0.7226 0.5120 0.0508 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6781(4) 0.4457(3) 0.1497(2) 0.0219(11) Uani 1 1 d . . . . .
H3 H 0.6008 0.4268 0.1575 0.026 Uiso 1 1 calc R . . . .
C4 C 0.7487(4) 0.4313(2) 0.1965(2) 0.0233(11) Uani 1 1 d . . . . .
H4 H 0.7253 0.4017 0.2407 0.028 Uiso 1 1 calc R . . . .
C5 C 0.8592(4) 0.4694(3) 0.1645(2) 0.0219(11) Uani 1 1 d . . . . .
H5 H 0.9232 0.4683 0.1835 0.026 Uiso 1 1 calc R . . . .
C6 C 0.4058(4) 0.6781(3) 0.1736(2) 0.0236(11) Uani 1 1 d . . . . .
H6A H 0.4090 0.7086 0.1284 0.035 Uiso 1 1 calc GR . . . .
H6B H 0.3887 0.7097 0.1971 0.035 Uiso 1 1 calc GR . . . .
H6C H 0.3451 0.6376 0.1895 0.035 Uiso 1 1 calc GR . . . .
C7 C 0.5204(4) 0.6449(2) 0.1824(2) 0.0141(9) Uani 1 1 d . . . . .
C8 C 0.5877(4) 0.6732(2) 0.2115(2) 0.0148(9) Uani 1 1 d . . . . .
H8 H 0.5641 0.7181 0.2154 0.018 Uiso 1 1 calc R . . . .
C9 C 0.6855(4) 0.6437(2) 0.2355(2) 0.0162(10) Uani 1 1 d . . . . .
C10 C 0.7232(4) 0.6738(3) 0.2784(2) 0.0201(10) Uani 1 1 d . . . . .
H10A H 0.6764 0.6484 0.3213 0.030 Uiso 1 1 calc GR . . . .
H10B H 0.7132 0.7278 0.2626 0.030 Uiso 1 1 calc GR . . . .
H10C H 0.8046 0.6649 0.2793 0.030 Uiso 1 1 calc GR . . . .
C11 C 0.4660(4) 0.5553(2) 0.1461(2) 0.0152(9) Uani 1 1 d . . . . .
C12 C 0.4056(4) 0.4885(3) 0.1938(2) 0.0185(10) Uani 1 1 d . . . . .
C13 C 0.3251(4) 0.4536(3) 0.1783(2) 0.0246(11) Uani 1 1 d . . . . .
H13 H 0.2832 0.4094 0.2102 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3023(4) 0.4806(3) 0.1177(3) 0.0281(12) Uani 1 1 d . . . . .
H14 H 0.2477 0.4544 0.1080 0.034 Uiso 1 1 calc R . . . .
C15 C 0.3605(4) 0.5459(3) 0.0722(2) 0.0239(11) Uani 1 1 d . . . . .
H15 H 0.3452 0.5651 0.0307 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4412(4) 0.5845(3) 0.0855(2) 0.0180(10) Uani 1 1 d . . . . .
C17 C 0.4978(4) 0.6587(3) 0.0332(2) 0.0209(11) Uani 1 1 d . . . . .
H17 H 0.5459 0.6823 0.0516 0.025 Uiso 1 1 calc R . . . .
C18 C 0.4071(4) 0.7131(3) 0.0069(3) 0.0309(13) Uani 1 1 d . . . . .
H18A H 0.3601 0.6914 -0.0122 0.046 Uiso 1 1 calc GR . . . .
H18B H 0.4457 0.7608 -0.0254 0.046 Uiso 1 1 calc GR . . . .
H18C H 0.3573 0.7220 0.0413 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.5764(4) 0.6452(3) -0.0202(2) 0.0272(12) Uani 1 1 d . . . . .
H19A H 0.6361 0.6120 -0.0034 0.041 Uiso 1 1 calc GR . . . .
H19B H 0.6130 0.6932 -0.0530 0.041 Uiso 1 1 calc GR . . . .
H19C H 0.5308 0.6218 -0.0386 0.041 Uiso 1 1 calc GR . . . .
C20 C 0.4269(4) 0.4556(3) 0.2608(2) 0.0197(10) Uani 1 1 d . . . . .
H20 H 0.5107 0.4658 0.2577 0.024 Uiso 1 1 calc R . . . .
C21 C 0.3589(4) 0.4930(3) 0.3015(2) 0.0266(12) Uani 1 1 d . . . . .
H21A H 0.3797 0.5471 0.2814 0.040 Uiso 1 1 calc GR . . . .
H21B H 0.3774 0.4715 0.3437 0.040 Uiso 1 1 calc GR . . . .
H21C H 0.2760 0.4843 0.3054 0.040 Uiso 1 1 calc GR . . . .
C22 C 0.4013(5) 0.3705(3) 0.2946(2) 0.0320(13) Uani 1 1 d . . . . .
H22A H 0.3183 0.3587 0.3020 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.4258 0.3516 0.3352 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.4433 0.3467 0.2681 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.8240(4) 0.5515(3) 0.2604(2) 0.0188(10) Uani 1 1 d . . . . .
C24 C 0.9443(4) 0.5690(3) 0.2366(2) 0.0213(11) Uani 1 1 d . . . . .
C25 C 1.0198(5) 0.5223(3) 0.2711(3) 0.0279(12) Uani 1 1 d . . . . .
H25 H 1.1005 0.5332 0.2551 0.033 Uiso 1 1 calc R . . . .
C26 C 0.9817(5) 0.4612(3) 0.3271(3) 0.0321(13) Uani 1 1 d . . . . .
H26 H 1.0347 0.4286 0.3484 0.038 Uiso 1 1 calc R . . . .
C27 C 0.8645(5) 0.4482(3) 0.3520(3) 0.0313(13) Uani 1 1 d . . . . .
H27 H 0.8380 0.4080 0.3922 0.038 Uiso 1 1 calc R . . . .
C28 C 0.7835(5) 0.4921(3) 0.3199(2) 0.0221(11) Uani 1 1 d . . . . .
C29 C 0.6572(5) 0.4763(3) 0.3534(2) 0.0261(12) Uani 1 1 d . . . . .
H29 H 0.6103 0.5095 0.3233 0.031 Uiso 1 1 calc R . . . .
C30 C 0.6361(6) 0.4939(3) 0.4122(3) 0.0423(15) Uani 1 1 d . . . . .
H30A H 0.6703 0.4562 0.4452 0.063 Uiso 1 1 calc GR . . . .
H30B H 0.5529 0.4930 0.4280 0.063 Uiso 1 1 calc GR . . . .
H30C H 0.6716 0.5438 0.4008 0.063 Uiso 1 1 calc GR . . . .
C31 C 0.6130(5) 0.3956(3) 0.3748(2) 0.0316(13) Uani 1 1 d . . . . .
H31A H 0.6179 0.3841 0.3378 0.047 Uiso 1 1 calc GR . . . .
H31B H 0.5325 0.3887 0.3976 0.047 Uiso 1 1 calc GR . . . .
H31C H 0.6601 0.3620 0.4029 0.047 Uiso 1 1 calc GR . . . .
C32 C 0.9944(4) 0.6374(3) 0.1771(2) 0.0201(10) Uani 1 1 d . . . . .
H32 H 0.9292 0.6635 0.1578 0.024 Uiso 1 1 calc R . . . .
C33 C 1.0770(5) 0.6190(3) 0.1275(3) 0.0310(12) Uani 1 1 d . . . . .
H33A H 1.1438 0.5957 0.1447 0.046 Uiso 1 1 calc GR . . . .
H33B H 1.1031 0.6653 0.0895 0.046 Uiso 1 1 calc GR . . . .
H33C H 1.0372 0.5842 0.1165 0.046 Uiso 1 1 calc GR . . . .
C34 C 1.0583(5) 0.6915(3) 0.1935(3) 0.0295(12) Uani 1 1 d . . . . .
H34A H 1.0066 0.7032 0.2259 0.044 Uiso 1 1 calc GR . . . .
H34B H 1.0833 0.7379 0.1554 0.044 Uiso 1 1 calc GR . . . .
H34C H 1.1259 0.6683 0.2099 0.044 Uiso 1 1 calc GR . . . .
C35 C 0.9717(4) 0.7803(2) -0.0061(2) 0.0151(9) Uani 1 1 d . . . . .
C36 C 1.0608(4) 0.8400(3) -0.0512(2) 0.0183(10) Uani 1 1 d . . . . .
C37 C 1.0318(4) 0.9020(3) -0.1012(2) 0.0215(11) Uani 1 1 d . . . . .
H37 H 0.9546 0.9054 -0.1073 0.026 Uiso 1 1 calc R . . . .
C38 C 1.1149(5) 0.9585(3) -0.1419(3) 0.0336(13) Uani 1 1 d . . . . .
H38 H 1.0947 1.0006 -0.1757 0.040 Uiso 1 1 calc R . . . .
C39 C 1.2263(5) 0.9535(3) -0.1333(3) 0.0368(14) Uani 1 1 d . . . . .
H39 H 1.2829 0.9926 -0.1610 0.044 Uiso 1 1 calc R . . . .
C40 C 1.2572(4) 0.8925(3) -0.0850(3) 0.0316(13) Uani 1 1 d . . . . .
H40 H 1.3349 0.8892 -0.0799 0.038 Uiso 1 1 calc R . . . .
C41 C 1.1742(4) 0.8355(3) -0.0437(2) 0.0223(11) Uani 1 1 d . . . . .
H41 H 1.1954 0.7934 -0.0103 0.027 Uiso 1 1 calc R . . . .
C42 C 0.8934(4) 0.8481(2) 0.0624(2) 0.0175(10) Uani 1 1 d . . . . .
C43 C 0.8289(4) 0.8186(3) 0.1316(2) 0.0229(11) Uani 1 1 d . . . . .
H43A H 0.7564 0.7915 0.1368 0.034 Uiso 1 1 calc GR . . . .
H43B H 0.8122 0.8608 0.1435 0.034 Uiso 1 1 calc GR . . . .
H43C H 0.8768 0.7846 0.1589 0.034 Uiso 1 1 calc GR . . . .
C44 C 0.8171(4) 0.9017(3) 0.0217(2) 0.0244(11) Uani 1 1 d . . . . .
H44A H 0.8580 0.9233 -0.0227 0.037 Uiso 1 1 calc GR . . . .
H44B H 0.7984 0.9420 0.0359 0.037 Uiso 1 1 calc GR . . . .
H44C H 0.7457 0.8742 0.0258 0.037 Uiso 1 1 calc GR . . . .
C45 C 1.0051(4) 0.8910(3) 0.0567(2) 0.0221(11) Uani 1 1 d . . . . .
H45A H 1.0593 0.8553 0.0769 0.033 Uiso 1 1 calc GR . . . .
H45B H 0.9873 0.9252 0.0777 0.033 Uiso 1 1 calc GR . . . .
H45C H 1.0398 0.9200 0.0118 0.033 Uiso 1 1 calc GR . . . .
C46 C 0.9994(4) 0.6921(3) -0.0619(2) 0.0177(10) Uani 1 1 d . . . . .
C47 C 0.9095(4) 0.6409(3) -0.0662(2) 0.0241(11) Uani 1 1 d . . . . .
H47A H 0.8802 0.6011 -0.0241 0.036 Uiso 1 1 calc GR . . . .
H47B H 0.9449 0.6185 -0.0952 0.036 Uiso 1 1 calc GR . . . .
H47C H 0.8457 0.6703 -0.0821 0.036 Uiso 1 1 calc GR . . . .
C48 C 1.0408(4) 0.7540(3) -0.1293(2) 0.0235(11) Uani 1 1 d . . . . .
H48A H 0.9774 0.7859 -0.1419 0.035 Uiso 1 1 calc GR . . . .
H48B H 1.0657 0.7308 -0.1591 0.035 Uiso 1 1 calc GR . . . .
H48C H 1.1056 0.7845 -0.1297 0.035 Uiso 1 1 calc GR . . . .
C49 C 1.1029(4) 0.6493(3) -0.0406(2) 0.0232(11) Uani 1 1 d . . . . .
H49A H 1.1598 0.6835 -0.0388 0.035 Uiso 1 1 calc GR . . . .
H49B H 1.1377 0.6284 -0.0709 0.035 Uiso 1 1 calc GR . . . .
H49C H 1.0778 0.6085 0.0014 0.035 Uiso 1 1 calc GR . . . .
Re2 Re 0.09713(2) 0.84196(2) 0.41072(2) 0.01041(6) Uani 1 1 d . . . . .
Sn2 Sn 0.14915(3) 0.98997(2) 0.32746(2) 0.01252(8) Uani 1 1 d . . . . .
N5 N 0.1794(3) 0.80390(19) 0.34491(17) 0.0122(8) Uani 1 1 d . . . . .
N6 N -0.0494(3) 0.84832(18) 0.37493(16) 0.0098(7) Uani 1 1 d . . . . .
N7 N 0.3057(3) 1.0413(2) 0.24675(16) 0.0130(8) Uani 1 1 d . . . . .
N8 N 0.2838(3) 1.0654(2) 0.33235(17) 0.0142(8) Uani 1 1 d . . . . .
C50 C 0.0758(4) 0.8810(3) 0.4897(2) 0.0165(10) Uani 1 1 d . . . . .
H50 H 0.0389 0.9250 0.4887 0.020 Uiso 1 1 calc R . . . .
C51 C 0.1962(4) 0.8757(3) 0.4690(2) 0.0181(10) Uani 1 1 d . . . . .
H51 H 0.2527 0.9166 0.4510 0.022 Uiso 1 1 calc R . . . .
C52 C 0.2187(4) 0.8014(3) 0.4792(2) 0.0200(10) Uani 1 1 d . . . . .
H52 H 0.2918 0.7827 0.4707 0.024 Uiso 1 1 calc R . . . .
C53 C 0.1101(4) 0.7596(3) 0.5048(2) 0.0213(11) Uani 1 1 d . . . . .
H53 H 0.0979 0.7075 0.5154 0.026 Uiso 1 1 calc R . . . .
C54 C 0.0221(4) 0.8087(3) 0.51186(19) 0.0170(10) Uani 1 1 d . . . . .
H54 H -0.0579 0.7950 0.5285 0.020 Uiso 1 1 calc R . . . .
C55 C 0.2293(4) 0.7922(3) 0.2424(2) 0.0208(10) Uani 1 1 d . . . . .
H55A H 0.3051 0.8185 0.2315 0.031 Uiso 1 1 calc GR . . . .
H55B H 0.1974 0.8070 0.2042 0.031 Uiso 1 1 calc GR . . . .
H55C H 0.2372 0.7379 0.2602 0.031 Uiso 1 1 calc GR . . . .
C56 C 0.1487(4) 0.8127(2) 0.2910(2) 0.0145(9) Uani 1 1 d . . . . .
C57 C 0.0421(4) 0.8383(2) 0.2775(2) 0.0134(9) Uani 1 1 d . . . . .
H57 H 0.0341 0.8508 0.2352 0.016 Uiso 1 1 calc R . . . .
C58 C -0.0548(4) 0.8479(2) 0.3180(2) 0.0121(9) Uani 1 1 d . . . . .
C59 C -0.1678(4) 0.8559(3) 0.2967(2) 0.0181(10) Uani 1 1 d . . . . .
H59A H -0.2250 0.8173 0.3291 0.027 Uiso 1 1 calc GR . . . .
H59B H -0.1570 0.8498 0.2568 0.027 Uiso 1 1 calc GR . . . .
H59C H -0.1950 0.9057 0.2903 0.027 Uiso 1 1 calc GR . . . .
C60 C 0.2739(4) 0.7565(2) 0.3615(2) 0.0158(10) Uani 1 1 d . . . . .
C61 C 0.2481(4) 0.6779(2) 0.3953(2) 0.0177(10) Uani 1 1 d . . . . .
C62 C 0.3376(5) 0.6329(3) 0.4143(3) 0.0297(13) Uani 1 1 d . . . . .
H62 H 0.3220 0.5801 0.4362 0.036 Uiso 1 1 calc R . . . .
C63 C 0.4485(5) 0.6627(3) 0.4024(3) 0.0376(15) Uani 1 1 d . . . . .
H63 H 0.5073 0.6309 0.4179 0.045 Uiso 1 1 calc R . . . .
C64 C 0.4738(4) 0.7383(3) 0.3681(3) 0.0281(12) Uani 1 1 d . . . . .
H64 H 0.5507 0.7584 0.3594 0.034 Uiso 1 1 calc R . . . .
C65 C 0.3884(4) 0.7865(3) 0.3456(2) 0.0183(10) Uani 1 1 d . . . . .
C66 C 0.4240(4) 0.8686(3) 0.3058(2) 0.0184(10) Uani 1 1 d . . . . .
H66 H 0.3544 0.8946 0.2919 0.022 Uiso 1 1 calc R . . . .
C67 C 0.5154(4) 0.8796(3) 0.2466(2) 0.0251(11) Uani 1 1 d . . . . .
H67A H 0.5855 0.8561 0.2592 0.038 Uiso 1 1 calc GR . . . .
H67B H 0.5332 0.9334 0.2204 0.038 Uiso 1 1 calc GR . . . .
H67C H 0.4860 0.8563 0.2222 0.038 Uiso 1 1 calc GR . . . .
C68 C 0.4689(4) 0.9047(3) 0.3438(3) 0.0261(11) Uani 1 1 d . . . . .
H68A H 0.4089 0.8992 0.3808 0.039 Uiso 1 1 calc GR . . . .
H68B H 0.4893 0.9581 0.3172 0.039 Uiso 1 1 calc GR . . . .
H68C H 0.5373 0.8800 0.3579 0.039 Uiso 1 1 calc GR . . . .
C69 C 0.1281(4) 0.6415(3) 0.4107(2) 0.0196(10) Uani 1 1 d . . . . .
H69 H 0.0720 0.6815 0.4052 0.024 Uiso 1 1 calc R . . . .
C70 C 0.1152(5) 0.6047(3) 0.3667(3) 0.0375(14) Uani 1 1 d . . . . .
H70A H 0.1243 0.6431 0.3232 0.056 Uiso 1 1 calc GR . . . .
H70B H 0.0386 0.5786 0.3801 0.056 Uiso 1 1 calc GR . . . .
H70C H 0.1744 0.5685 0.3683 0.056 Uiso 1 1 calc GR . . . .
C71 C 0.0961(5) 0.5827(3) 0.4792(2) 0.0282(12) Uani 1 1 d . . . . .
H71A H 0.1385 0.5379 0.4834 0.042 Uiso 1 1 calc GR . . . .
H71B H 0.0130 0.5692 0.4906 0.042 Uiso 1 1 calc GR . . . .
H71C H 0.1164 0.6033 0.5076 0.042 Uiso 1 1 calc GR . . . .
C72 C -0.1619(4) 0.8471(2) 0.4138(2) 0.0124(9) Uani 1 1 d . . . . .
C73 C -0.2175(4) 0.9140(2) 0.4048(2) 0.0138(9) Uani 1 1 d . . . . .
C74 C -0.3280(4) 0.9106(3) 0.4400(2) 0.0177(10) Uani 1 1 d . . . . .
H74 H -0.3648 0.9558 0.4350 0.021 Uiso 1 1 calc R . . . .
C75 C -0.3852(4) 0.8424(3) 0.4824(2) 0.0201(10) Uani 1 1 d . . . . .
H75 H -0.4620 0.8404 0.5048 0.024 Uiso 1 1 calc R . . . .
C76 C -0.3290(4) 0.7775(3) 0.4916(2) 0.0203(10) Uani 1 1 d . . . . .
H76 H -0.3674 0.7310 0.5217 0.024 Uiso 1 1 calc R . . . .
C77 C -0.2183(4) 0.7775(3) 0.4584(2) 0.0182(10) Uani 1 1 d . . . . .
C78 C -0.1622(4) 0.7039(3) 0.4700(2) 0.0188(10) Uani 1 1 d . . . . .
H78 H -0.0768 0.7154 0.4581 0.023 Uiso 1 1 calc R . . . .
C79 C -0.1925(5) 0.6677(3) 0.4283(3) 0.0315(13) Uani 1 1 d . . . . .
H79A H -0.2765 0.6636 0.4333 0.047 Uiso 1 1 calc GR . . . .
H79B H -0.1630 0.6176 0.4408 0.047 Uiso 1 1 calc GR . . . .
H79C H -0.1574 0.6987 0.3839 0.047 Uiso 1 1 calc GR . . . .
C80 C -0.1914(5) 0.6480(3) 0.5402(2) 0.0307(13) Uani 1 1 d . . . . .
H80A H -0.1794 0.6735 0.5668 0.046 Uiso 1 1 calc GR . . . .
H80B H -0.1411 0.6061 0.5468 0.046 Uiso 1 1 calc GR . . . .
H80C H -0.2721 0.6288 0.5515 0.046 Uiso 1 1 calc GR . . . .
C81 C -0.1601(4) 0.9899(2) 0.3586(2) 0.0158(10) Uani 1 1 d . . . . .
H81 H -0.0876 0.9817 0.3329 0.019 Uiso 1 1 calc R . . . .
C82 C -0.1275(4) 1.0339(3) 0.3947(2) 0.0191(10) Uani 1 1 d . . . . .
H82A H -0.1978 1.0450 0.4184 0.029 Uiso 1 1 calc GR . . . .
H82B H -0.0842 1.0810 0.3644 0.029 Uiso 1 1 calc GR . . . .
H82C H -0.0797 1.0038 0.4241 0.029 Uiso 1 1 calc GR . . . .
C83 C -0.2359(4) 1.0373(3) 0.3128(2) 0.0234(11) Uani 1 1 d . . . . .
H83A H -0.2624 1.0079 0.2923 0.035 Uiso 1 1 calc GR . . . .
H83B H -0.1908 1.0826 0.2805 0.035 Uiso 1 1 calc GR . . . .
H83C H -0.3027 1.0516 0.3365 0.035 Uiso 1 1 calc GR . . . .
C84 C 0.3391(4) 1.0856(2) 0.2722(2) 0.0127(9) Uani 1 1 d . . . . .
C85 C 0.4306(4) 1.1479(2) 0.2375(2) 0.0139(9) Uani 1 1 d . . . . .
C86 C 0.4039(4) 1.2228(2) 0.2073(2) 0.0160(10) Uani 1 1 d . . . . .
H86 H 0.3255 1.2349 0.2094 0.019 Uiso 1 1 calc R . . . .
C87 C 0.4910(4) 1.2790(2) 0.1743(2) 0.0168(10) Uani 1 1 d . . . . .
H87 H 0.4723 1.3295 0.1537 0.020 Uiso 1 1 calc R . . . .
C88 C 0.6055(4) 1.2619(3) 0.1714(2) 0.0199(10) Uani 1 1 d . . . . .
H88 H 0.6653 1.3006 0.1491 0.024 Uiso 1 1 calc R . . . .
C89 C 0.6327(4) 1.1877(3) 0.2013(2) 0.0204(10) Uani 1 1 d . . . . .
H89 H 0.7111 1.1758 0.1994 0.024 Uiso 1 1 calc R . . . .
C90 C 0.5455(4) 1.1315(3) 0.2338(2) 0.0164(10) Uani 1 1 d . . . . .
H90 H 0.5646 1.0810 0.2538 0.020 Uiso 1 1 calc R . . . .
C91 C 0.3076(4) 1.0930(2) 0.3787(2) 0.0149(9) Uani 1 1 d . . . . .
C92 C 0.3331(4) 1.1785(2) 0.3527(2) 0.0212(10) Uani 1 1 d . . . . .
H92A H 0.4104 1.1924 0.3255 0.032 Uiso 1 1 calc GR . . . .
H92B H 0.3293 1.1930 0.3881 0.032 Uiso 1 1 calc GR . . . .
H92C H 0.2758 1.2045 0.3280 0.032 Uiso 1 1 calc GR . . . .
C93 C 0.4090(4) 1.0542(3) 0.4071(2) 0.0196(10) Uani 1 1 d . . . . .
H93A H 0.3947 0.9997 0.4236 0.029 Uiso 1 1 calc GR . . . .
H93B H 0.4174 1.0679 0.4416 0.029 Uiso 1 1 calc GR . . . .
H93C H 0.4799 1.0701 0.3742 0.029 Uiso 1 1 calc GR . . . .
C94 C 0.1977(4) 1.0737(3) 0.4297(2) 0.0178(10) Uani 1 1 d . . . . .
H94A H 0.1332 1.0978 0.4104 0.027 Uiso 1 1 calc GR . . . .
H94B H 0.2078 1.0917 0.4615 0.027 Uiso 1 1 calc GR . . . .
H94C H 0.1812 1.0192 0.4499 0.027 Uiso 1 1 calc GR . . . .
C95 C 0.3101(4) 1.0644(2) 0.1779(2) 0.0155(9) Uani 1 1 d . . . . .
C96 C 0.2339(4) 1.1301(3) 0.1536(2) 0.0209(10) Uani 1 1 d . . . . .
H96A H 0.1551 1.1159 0.1789 0.031 Uiso 1 1 calc GR . . . .
H96B H 0.2331 1.1424 0.1091 0.031 Uiso 1 1 calc GR . . . .
H96C H 0.2647 1.1738 0.1572 0.031 Uiso 1 1 calc GR . . . .
C97 C 0.4320(4) 1.0856(3) 0.1363(2) 0.0204(10) Uani 1 1 d . . . . .
H97A H 0.4613 1.1330 0.1346 0.031 Uiso 1 1 calc GR . . . .
H97B H 0.4296 1.0912 0.0935 0.031 Uiso 1 1 calc GR . . . .
H97C H 0.4831 1.0460 0.1545 0.031 Uiso 1 1 calc GR . . . .
C98 C 0.2616(4) 0.9966(3) 0.1728(2) 0.0227(11) Uani 1 1 d . . . . .
H98A H 0.3157 0.9568 0.1827 0.034 Uiso 1 1 calc GR . . . .
H98B H 0.2502 1.0107 0.1296 0.034 Uiso 1 1 calc GR . . . .
H98C H 0.1875 0.9784 0.2028 0.034 Uiso 1 1 calc GR . . . .
C1A C 0.3214(11) 0.8818(7) 0.0652(6) 0.036(2) Uani 0.5 1 d . U P A -1
H1AA H 0.3010 0.8837 0.0264 0.054 Uiso 0.5 1 calc GR . P A -1
H1AB H 0.2687 0.9112 0.0825 0.054 Uiso 0.5 1 calc GR . P A -1
H1AC H 0.3153 0.8296 0.0965 0.054 Uiso 0.5 1 calc GR . P A -1
C2A C 0.4450(13) 0.9146(8) 0.0500(7) 0.035(3) Uani 0.5 1 d . U P A -1
H2AA H 0.4976 0.8850 0.0322 0.042 Uiso 0.5 1 calc R . P A -1
H2AB H 0.4664 0.9099 0.0898 0.042 Uiso 0.5 1 calc R . P A -1
C4A C 0.5791(12) 1.0299(8) -0.0126(7) 0.034(3) Uani 0.5 1 d . U P A -1
H4AA H 0.6320 1.0014 -0.0315 0.041 Uiso 0.5 1 calc R . P A -1
H4AB H 0.6019 1.0249 0.0269 0.041 Uiso 0.5 1 calc R . P A -1
C99 C 0.3374(5) 0.7799(4) 0.6508(3) 0.0469(16) Uani 1 1 d . . . . .
H99A H 0.3934 0.7875 0.6118 0.070 Uiso 1 1 calc GR . . . .
H99B H 0.3581 0.7376 0.6865 0.070 Uiso 1 1 calc GR . . . .
H99C H 0.3379 0.8254 0.6586 0.070 Uiso 1 1 calc GR . . . .
C100 C 0.2182(5) 0.7632(3) 0.6438(3) 0.0425(15) Uani 1 1 d . . . . .
H10D H 0.1989 0.8061 0.6073 0.051 Uiso 1 1 calc R . . . .
H10E H 0.2201 0.7187 0.6338 0.051 Uiso 1 1 calc R . . . .
C101 C 0.1245(5) 0.7489(3) 0.7003(3) 0.0363(14) Uani 1 1 d . . . . .
H10F H 0.1234 0.7928 0.7112 0.044 Uiso 1 1 calc R . . . .
H10G H 0.1421 0.7050 0.7367 0.044 Uiso 1 1 calc R . . . .
C102 C 0.0052(5) 0.7344(4) 0.6914(3) 0.0476(16) Uani 1 1 d . . . . .
H10H H -0.0135 0.7794 0.6563 0.057 Uiso 1 1 calc R . . . .
H10I H 0.0080 0.6923 0.6782 0.057 Uiso 1 1 calc R . . . .
C103 C -0.0880(6) 0.7166(4) 0.7466(3) 0.062(2) Uani 1 1 d . . . . .
H10J H -0.1604 0.7065 0.7365 0.093 Uiso 1 1 calc GR . . . .
H10K H -0.0955 0.7591 0.7586 0.093 Uiso 1 1 calc GR . . . .
H10L H -0.0709 0.6721 0.7819 0.093 Uiso 1 1 calc GR . . . .
C5A C 0.5920(16) 1.1124(8) -0.0586(8) 0.045(4) Uani 0.5 1 d . U P A -1
H5AA H 0.5718 1.1176 -0.0983 0.068 Uiso 0.5 1 calc GR . P A -1
H5AB H 0.6720 1.1317 -0.0671 0.068 Uiso 0.5 1 calc GR . P A -1
H5AC H 0.5405 1.1410 -0.0398 0.068 Uiso 0.5 1 calc GR . P A -1
C3A C 0.4620(10) 0.9977(8) 0.0027(7) 0.032(3) Uani 0.5 1 d . U P A -1
H3AA H 0.4400 1.0023 -0.0369 0.038 Uiso 0.5 1 calc R . P A -1
H3AB H 0.4092 1.0271 0.0207 0.038 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Re1 Sn1 2.7562(3) . ?
Re1 N1 2.046(4) . ?
Re1 N2 2.060(4) . ?
Re1 C1 2.285(4) . ?
Re1 C2 2.254(4) . ?
Re1 C3 2.193(5) . ?
Re1 C4 2.191(4) . ?
Re1 C5 2.285(5) . ?
Sn1 N3 2.291(4) . ?
Sn1 N4 2.237(4) . ?
N1 C7 1.351(6) . ?
N1 C11 1.464(6) . ?
N2 C9 1.330(6) . ?
N2 C23 1.454(6) . ?
N3 C35 1.340(6) . ?
N3 C42 1.490(6) . ?
N4 C35 1.341(6) . ?
N4 C46 1.486(6) . ?
C1 C2 1.437(6) . ?
C1 C5 1.400(7) . ?
C2 C3 1.416(7) . ?
C3 C4 1.451(7) . ?
C4 C5 1.426(7) . ?
C6 C7 1.508(6) . ?
C7 C8 1.402(6) . ?
C8 C9 1.401(6) . ?
C9 C10 1.502(6) . ?
C11 C12 1.417(6) . ?
C11 C16 1.397(6) . ?
C12 C13 1.372(7) . ?
C12 C20 1.518(6) . ?
C13 C14 1.391(7) . ?
C14 C15 1.373(7) . ?
C15 C16 1.391(7) . ?
C16 C17 1.528(6) . ?
C17 C18 1.533(7) . ?
C17 C19 1.524(7) . ?
C20 C21 1.531(7) . ?
C20 C22 1.531(6) . ?
C23 C24 1.417(7) . ?
C23 C28 1.408(6) . ?
C24 C25 1.395(7) . ?
C24 C32 1.512(7) . ?
C25 C26 1.371(7) . ?
C26 C27 1.381(8) . ?
C27 C28 1.398(7) . ?
C28 C29 1.520(7) . ?
C29 C30 1.537(7) . ?
C29 C31 1.516(7) . ?
C32 C33 1.527(7) . ?
C32 C34 1.528(7) . ?
C35 C36 1.486(6) . ?
C36 C37 1.400(7) . ?
C36 C41 1.386(7) . ?
C37 C38 1.385(7) . ?
C38 C39 1.371(8) . ?
C39 C40 1.376(8) . ?
C40 C41 1.393(7) . ?
C42 C43 1.532(6) . ?
C42 C44 1.523(6) . ?
C42 C45 1.537(6) . ?
C46 C47 1.523(6) . ?
C46 C48 1.545(6) . ?
C46 C49 1.520(6) . ?
Re2 Sn2 2.7532(4) . ?
Re2 N5 2.057(4) . ?
Re2 N6 2.058(3) . ?
Re2 C50 2.258(4) . ?
Re2 C51 2.266(4) . ?
Re2 C52 2.270(4) . ?
Re2 C53 2.182(4) . ?
Re2 C54 2.199(4) . ?
Sn2 N7 2.280(3) . ?
Sn2 N8 2.249(4) . ?
N5 C56 1.338(6) . ?
N5 C60 1.449(6) . ?
N6 C58 1.362(5) . ?
N6 C72 1.455(5) . ?
N7 C84 1.342(6) . ?
N7 C95 1.490(5) . ?
N8 C84 1.338(5) . ?
N8 C91 1.477(6) . ?
C50 C51 1.429(6) . ?
C50 C54 1.408(6) . ?
C51 C52 1.402(6) . ?
C52 C53 1.423(7) . ?
C53 C54 1.434(7) . ?
C55 C56 1.519(6) . ?
C56 C57 1.397(6) . ?
C57 C58 1.404(6) . ?
C58 C59 1.506(6) . ?
C60 C61 1.420(6) . ?
C60 C65 1.407(6) . ?
C61 C62 1.388(7) . ?
C61 C69 1.513(6) . ?
C62 C63 1.378(7) . ?
C63 C64 1.371(7) . ?
C64 C65 1.399(7) . ?
C65 C66 1.510(6) . ?
C66 C67 1.529(6) . ?
C66 C68 1.519(7) . ?
C69 C70 1.518(7) . ?
C69 C71 1.531(6) . ?
C72 C73 1.408(6) . ?
C72 C77 1.414(6) . ?
C73 C74 1.392(6) . ?
C73 C81 1.511(6) . ?
C74 C75 1.387(6) . ?
C75 C76 1.377(7) . ?
C76 C77 1.386(6) . ?
C77 C78 1.516(7) . ?
C78 C79 1.524(7) . ?
C78 C80 1.540(6) . ?
C81 C82 1.538(6) . ?
C81 C83 1.538(6) . ?
C84 C85 1.491(6) . ?
C85 C86 1.403(6) . ?
C85 C90 1.386(6) . ?
C86 C87 1.383(6) . ?
C87 C88 1.385(7) . ?
C88 C89 1.393(7) . ?
C89 C90 1.384(6) . ?
C91 C92 1.541(6) . ?
C91 C93 1.528(6) . ?
C91 C94 1.523(6) . ?
C95 C96 1.532(6) . ?
C95 C97 1.535(6) . ?
C95 C98 1.516(6) . ?
C1A C2A 1.526(17) . ?
C2A C3A 1.540(19) . ?
C4A C5A 1.524(18) . ?
C4A C3A 1.452(18) . ?
C99 C100 1.513(8) . ?
C100 C101 1.488(8) . ?
C101 C102 1.520(8) . ?
C102 C103 1.455(9) . ?

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 Sn1 83.50(9) . . ?
N1 Re1 N2 88.28(15) . . ?
N1 Re1 C1 145.41(15) . . ?
N1 Re1 C2 110.96(16) . . ?
N1 Re1 C3 100.26(16) . . ?
N1 Re1 C4 124.18(16) . . ?
N1 Re1 C5 160.99(16) . . ?
N2 Re1 Sn1 90.43(10) . . ?
N2 Re1 C1 124.58(16) . . ?
N2 Re1 C2 160.75(17) . . ?
N2 Re1 C3 141.54(16) . . ?
N2 Re1 C4 106.63(17) . . ?
N2 Re1 C5 100.31(16) . . ?
C1 Re1 Sn1 85.57(12) . . ?
C2 Re1 Sn1 92.43(12) . . ?
C2 Re1 C1 36.91(16) . . ?
C2 Re1 C5 61.16(17) . . ?
C3 Re1 Sn1 127.60(13) . . ?
C3 Re1 C1 62.00(17) . . ?
C3 Re1 C2 37.10(17) . . ?
C3 Re1 C5 62.63(17) . . ?
C4 Re1 Sn1 146.90(13) . . ?
C4 Re1 C1 61.36(17) . . ?
C4 Re1 C2 62.49(18) . . ?
C4 Re1 C3 38.66(18) . . ?
C4 Re1 C5 37.09(17) . . ?
C5 Re1 Sn1 113.10(13) . . ?
C5 Re1 C1 35.68(17) . . ?
N3 Sn1 Re1 129.58(9) . . ?
N4 Sn1 Re1 124.82(9) . . ?
N4 Sn1 N3 58.67(13) . . ?
C7 N1 Re1 126.0(3) . . ?
C7 N1 C11 116.2(4) . . ?
C11 N1 Re1 117.7(3) . . ?
C9 N2 Re1 127.1(3) . . ?
C9 N2 C23 117.6(4) . . ?
C23 N2 Re1 114.9(3) . . ?
C35 N3 Sn1 92.3(3) . . ?
C35 N3 C42 125.5(4) . . ?
C42 N3 Sn1 128.9(3) . . ?
C35 N4 Sn1 94.7(3) . . ?
C35 N4 C46 128.3(4) . . ?
C46 N4 Sn1 136.8(3) . . ?
C2 C1 Re1 70.4(2) . . ?
C5 C1 Re1 72.1(3) . . ?
C5 C1 C2 108.9(4) . . ?
C1 C2 Re1 72.7(3) . . ?
C3 C2 Re1 69.1(3) . . ?
C3 C2 C1 108.0(4) . . ?
C2 C3 Re1 73.8(3) . . ?
C2 C3 C4 107.1(4) . . ?
C4 C3 Re1 70.6(3) . . ?
C3 C4 Re1 70.8(3) . . ?
C5 C4 Re1 75.0(3) . . ?
C5 C4 C3 108.1(4) . . ?
C1 C5 Re1 72.2(3) . . ?
C1 C5 C4 107.9(4) . . ?
C4 C5 Re1 67.9(3) . . ?
N1 C7 C6 120.3(4) . . ?
N1 C7 C8 122.8(4) . . ?
C8 C7 C6 116.9(4) . . ?
C9 C8 C7 128.2(4) . . ?
N2 C9 C8 122.2(4) . . ?
N2 C9 C10 121.1(4) . . ?
C8 C9 C10 116.7(4) . . ?
C12 C11 N1 118.0(4) . . ?
C16 C11 N1 122.1(4) . . ?
C16 C11 C12 119.9(4) . . ?
C11 C12 C20 122.0(4) . . ?
C13 C12 C11 118.2(4) . . ?
C13 C12 C20 119.8(4) . . ?
C12 C13 C14 122.6(5) . . ?
C15 C14 C13 118.4(5) . . ?
C14 C15 C16 121.5(5) . . ?
C11 C16 C17 122.5(4) . . ?
C15 C16 C11 119.3(4) . . ?
C15 C16 C17 118.2(4) . . ?
C16 C17 C18 111.3(4) . . ?
C19 C17 C16 110.5(4) . . ?
C19 C17 C18 109.9(4) . . ?
C12 C20 C21 112.2(4) . . ?
C12 C20 C22 113.1(4) . . ?
C22 C20 C21 109.5(4) . . ?
C24 C23 N2 120.3(4) . . ?
C28 C23 N2 119.5(4) . . ?
C28 C23 C24 120.0(4) . . ?
C23 C24 C32 123.2(4) . . ?
C25 C24 C23 118.3(5) . . ?
C25 C24 C32 118.5(4) . . ?
C26 C25 C24 122.3(5) . . ?
C25 C26 C27 118.6(5) . . ?
C26 C27 C28 122.2(5) . . ?
C23 C28 C29 123.7(4) . . ?
C27 C28 C23 118.2(5) . . ?
C27 C28 C29 118.0(4) . . ?
C28 C29 C30 111.0(4) . . ?
C31 C29 C28 113.6(4) . . ?
C31 C29 C30 107.4(4) . . ?
C24 C32 C33 113.7(4) . . ?
C24 C32 C34 110.1(4) . . ?
C33 C32 C34 108.5(4) . . ?
N3 C35 N4 111.7(4) . . ?
N3 C35 C36 123.5(4) . . ?
N4 C35 C36 124.8(4) . . ?
C37 C36 C35 120.8(4) . . ?
C41 C36 C35 120.2(4) . . ?
C41 C36 C37 119.0(4) . . ?
C38 C37 C36 120.3(5) . . ?
C39 C38 C37 119.8(5) . . ?
C38 C39 C40 120.8(5) . . ?
C39 C40 C41 119.9(5) . . ?
C36 C41 C40 120.1(5) . . ?
N3 C42 C43 105.5(4) . . ?
N3 C42 C44 111.5(4) . . ?
N3 C42 C45 114.4(4) . . ?
C43 C42 C45 107.4(4) . . ?
C44 C42 C43 107.8(4) . . ?
C44 C42 C45 109.8(4) . . ?
N4 C46 C47 106.1(3) . . ?
N4 C46 C48 114.7(4) . . ?
N4 C46 C49 109.8(4) . . ?
C47 C46 C48 106.9(4) . . ?
C49 C46 C47 111.0(4) . . ?
C49 C46 C48 108.2(4) . . ?
N5 Re2 Sn2 92.56(10) . . ?
N5 Re2 N6 88.47(14) . . ?
N5 Re2 C50 158.05(16) . . ?
N5 Re2 C51 121.40(16) . . ?
N5 Re2 C52 98.41(15) . . ?
N5 Re2 C53 108.35(16) . . ?
N5 Re2 C54 144.26(15) . . ?
N6 Re2 Sn2 86.77(9) . . ?
N6 Re2 C50 113.42(15) . . ?
N6 Re2 C51 148.51(15) . . ?
N6 Re2 C52 159.65(16) . . ?
N6 Re2 C53 122.44(16) . . ?
N6 Re2 C54 101.03(15) . . ?
C50 Re2 Sn2 87.28(12) . . ?
C50 Re2 C51 36.84(16) . . ?
C50 Re2 C52 61.65(17) . . ?
C51 Re2 Sn2 82.47(12) . . ?
C51 Re2 C52 36.01(16) . . ?
C52 Re2 Sn2 111.86(12) . . ?
C53 Re2 Sn2 143.41(13) . . ?
C53 Re2 C50 62.15(17) . . ?
C53 Re2 C51 61.06(17) . . ?
C53 Re2 C52 37.21(17) . . ?
C53 Re2 C54 38.20(17) . . ?
C54 Re2 Sn2 122.07(12) . . ?
C54 Re2 C50 36.81(16) . . ?
C54 Re2 C51 61.46(17) . . ?
C54 Re2 C52 62.66(17) . . ?
N7 Sn2 Re2 128.60(9) . . ?
N8 Sn2 Re2 124.35(9) . . ?
N8 Sn2 N7 58.80(13) . . ?
C56 N5 Re2 126.9(3) . . ?
C56 N5 C60 116.2(4) . . ?
C60 N5 Re2 116.6(3) . . ?
C58 N6 Re2 126.3(3) . . ?
C58 N6 C72 113.6(3) . . ?
C72 N6 Re2 119.9(3) . . ?
C84 N7 Sn2 92.7(3) . . ?
C84 N7 C95 125.0(4) . . ?
C95 N7 Sn2 126.7(3) . . ?
C84 N8 Sn2 94.3(3) . . ?
C84 N8 C91 128.2(4) . . ?
C91 N8 Sn2 137.3(3) . . ?
C51 C50 Re2 71.9(3) . . ?
C54 C50 Re2 69.3(2) . . ?
C54 C50 C51 107.1(4) . . ?
C50 C51 Re2 71.3(2) . . ?
C52 C51 Re2 72.1(3) . . ?
C52 C51 C50 110.0(4) . . ?
C51 C52 Re2 71.9(3) . . ?
C51 C52 C53 106.3(4) . . ?
C53 C52 Re2 68.1(2) . . ?
C52 C53 Re2 74.7(3) . . ?
C52 C53 C54 108.9(4) . . ?
C54 C53 Re2 71.5(2) . . ?
C50 C54 Re2 73.9(2) . . ?
C50 C54 C53 107.6(4) . . ?
C53 C54 Re2 70.3(2) . . ?
N5 C56 C55 120.2(4) . . ?
N5 C56 C57 122.5(4) . . ?
C57 C56 C55 117.3(4) . . ?
C56 C57 C58 128.7(4) . . ?
N6 C58 C57 122.5(4) . . ?
N6 C58 C59 120.6(4) . . ?
C57 C58 C59 116.9(4) . . ?
C61 C60 N5 118.1(4) . . ?
C65 C60 N5 121.7(4) . . ?
C65 C60 C61 120.2(4) . . ?
C60 C61 C69 122.9(4) . . ?
C62 C61 C60 118.1(4) . . ?
C62 C61 C69 119.1(4) . . ?
C63 C62 C61 121.9(5) . . ?
C64 C63 C62 119.8(5) . . ?
C63 C64 C65 121.2(5) . . ?
C60 C65 C66 123.3(4) . . ?
C64 C65 C60 118.7(4) . . ?
C64 C65 C66 118.1(4) . . ?
C65 C66 C67 111.3(4) . . ?
C65 C66 C68 111.3(4) . . ?
C68 C66 C67 109.8(4) . . ?
C61 C69 C70 111.9(4) . . ?
C61 C69 C71 111.9(4) . . ?
C70 C69 C71 108.7(4) . . ?
C73 C72 N6 120.5(4) . . ?
C73 C72 C77 119.9(4) . . ?
C77 C72 N6 119.5(4) . . ?
C72 C73 C81 122.0(4) . . ?
C74 C73 C72 119.2(4) . . ?
C74 C73 C81 118.7(4) . . ?
C75 C74 C73 121.1(4) . . ?
C76 C75 C74 119.0(4) . . ?
C75 C76 C77 122.4(4) . . ?
C72 C77 C78 122.0(4) . . ?
C76 C77 C72 118.3(4) . . ?
C76 C77 C78 119.7(4) . . ?
C77 C78 C79 111.9(4) . . ?
C77 C78 C80 112.6(4) . . ?
C79 C78 C80 110.2(4) . . ?
C73 C81 C82 110.2(4) . . ?
C73 C81 C83 113.1(4) . . ?
C82 C81 C83 109.1(4) . . ?
N7 C84 C85 123.3(4) . . ?
N8 C84 N7 112.2(4) . . ?
N8 C84 C85 124.5(4) . . ?
C86 C85 C84 121.9(4) . . ?
C90 C85 C84 119.2(4) . . ?
C90 C85 C86 118.8(4) . . ?
C87 C86 C85 120.4(4) . . ?
C86 C87 C88 120.2(4) . . ?
C87 C88 C89 119.7(4) . . ?
C90 C89 C88 120.0(4) . . ?
C89 C90 C85 120.8(4) . . ?
N8 C91 C92 115.4(4) . . ?
N8 C91 C93 110.3(4) . . ?
N8 C91 C94 105.7(3) . . ?
C93 C91 C92 108.2(4) . . ?
C94 C91 C92 106.5(4) . . ?
C94 C91 C93 110.6(4) . . ?
N7 C95 C96 110.2(4) . . ?
N7 C95 C97 114.3(4) . . ?
N7 C95 C98 105.5(3) . . ?
C96 C95 C97 109.3(4) . . ?
C98 C95 C96 109.3(4) . . ?
C98 C95 C97 108.0(4) . . ?
C1A C2A C3A 113.1(11) . . ?
C3A C4A C5A 112.5(11) . . ?
C101 C100 C99 115.2(5) . . ?
C100 C101 C102 114.1(5) . . ?
C103 C102 C101 115.7(6) . . ?
C4A C3A C2A 114.0(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3_GeRe2
_database_code_depnum_ccdc_archive 'CCDC 2048932'
loop_
_audit_author_name
_audit_author_address
'Erik Ouellette'
;University of California, Berkeley
United States of America
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        Ge[Re(η5-Cp)(BDI)]2
_chemical_name_common            ?
_chemical_melting_point          413-416
_chemical_formula_moiety         'C68 H92 Ge N4 Re2, C5 H12'
_chemical_formula_sum            'C73 H104 Ge N4 Re2'
_chemical_formula_weight         1482.59

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)'
Ge Ge 0.1243 1.8905 'Calculated using XDISP in WinGX (Farrugia, 1999)'
Re Re -1.0625 7.5606 'Calculated using XDISP in WinGX (Farrugia, 1999)'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4047(5)
_cell_length_b                   16.4384(7)
_cell_length_c                   17.3177(8)
_cell_angle_alpha                103.050(2)
_cell_angle_beta                 102.812(2)
_cell_angle_gamma                96.440(2)
_cell_volume                     3305.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    50181
_cell_measurement_theta_min      2.066
_cell_measurement_theta_max      28.315

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.490
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    4.396
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5974
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7288
_diffrn_radiation_type           synchrotron
_diffrn_source                   'Advanced Light Source, station 12.2.1'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_measurement_device_type  'Bruker D8 with PHOTON-II CPAD detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_detector_area_resol_mean 10.42
_diffrn_reflns_number            50181
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.066
_diffrn_reflns_theta_max         28.315
_diffrn_reflns_theta_full        25.930
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             15203
_reflns_number_gt                13099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3 Bruker, Madison WI'
_computing_cell_refinement       'SAINT V8.38A Bruker, Madison WI'
_computing_data_reduction        'SAINT V8.38A Bruker, Madison WI'
_computing_structure_solution    SHELXT
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  WinGX
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0139P)²+3.4619P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15203
_refine_ls_number_parameters     743
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_ref         0.0563
_refine_ls_wR_factor_gt          0.0522
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4887(2) 0.4048(2) 0.8301(2) 0.0230(7) Uani 1 1 d . . . . .
H1 H 0.4939 0.4360 0.7906 0.028 Uiso 1 1 calc R U . . .
C2 C 0.4519(3) 0.4320(2) 0.9019(2) 0.0254(7) Uani 1 1 d . . . . .
H2 H 0.4277 0.4844 0.9192 0.030 Uiso 1 1 calc R U . . .
C3 C 0.4577(3) 0.3669(2) 0.94315(19) 0.0255(7) Uani 1 1 d . . . . .
H3 H 0.4383 0.3682 0.9935 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4975(3) 0.2988(2) 0.8964(2) 0.0267(8) Uani 1 1 d . . . . .
H4 H 0.5088 0.2470 0.9100 0.032 Uiso 1 1 calc R U . . .
C5 C 0.5170(3) 0.3221(2) 0.8271(2) 0.0244(7) Uani 1 1 d . . . . .
H5 H 0.5441 0.2889 0.7854 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3773(3) 0.45669(18) 0.6249(2) 0.0221(7) Uani 1 1 d . . . . .
H6 H 0.4166 0.4726 0.6812 0.027 Uiso 1 1 calc R U . . .
C7 C 0.2580(3) 0.43979(18) 0.5939(2) 0.0217(7) Uani 1 1 d . . . . .
H7 H 0.2046 0.4429 0.6258 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2338(3) 0.41766(19) 0.5076(2) 0.0221(7) Uani 1 1 d . . . . .
H8 H 0.1614 0.4025 0.4706 0.027 Uiso 1 1 calc R U . . .
C9 C 0.3390(3) 0.42234(18) 0.4862(2) 0.0232(7) Uani 1 1 d . . . . .
H9 H 0.3484 0.4113 0.4321 0.028 Uiso 1 1 calc R U . . .
C10 C 0.4266(3) 0.44616(18) 0.5593(2) 0.0220(7) Uani 1 1 d . . . . .
H10 H 0.5048 0.4536 0.5629 0.026 Uiso 1 1 calc R U . . .
C11 C 0.3121(3) 0.1262(2) 0.8355(2) 0.0237(7) Uani 1 1 d . . . . .
C12 C 0.3442(3) 0.1171(2) 0.9154(2) 0.0338(9) Uani 1 1 d . . . . .
C13 C 0.4302(4) 0.2020(3) 1.0625(2) 0.0585(14) Uani 1 1 d . . . . .
H13A H 0.4414 0.1518 1.0829 0.088 Uiso 1 1 calc R U . . .
H13B H 0.4189 0.2472 1.1062 0.088 Uiso 1 1 calc R U . . .
H13C H 0.4965 0.2214 1.0453 0.088 Uiso 1 1 calc R U . . .
C14 C 0.3264(3) 0.1795(2) 0.9889(2) 0.0362(9) Uani 1 1 d . . . . .
H14 H 0.3134 0.2329 0.9725 0.043 Uiso 1 1 calc R U . . .
C15 C 0.2222(4) 0.1459(3) 1.0129(3) 0.0554(13) Uani 1 1 d . . . . .
H15A H 0.1556 0.1398 0.9679 0.083 Uiso 1 1 calc R U . . .
H15B H 0.2149 0.1856 1.0622 0.083 Uiso 1 1 calc R U . . .
H15C H 0.2293 0.0906 1.0240 0.083 Uiso 1 1 calc R U . . .
C16 C 0.3904(4) 0.0466(3) 0.9281(2) 0.0514(12) Uani 1 1 d . . . . .
H16 H 0.4110 0.0394 0.9820 0.062 Uiso 1 1 calc R U . . .
C17 C 0.4071(4) -0.0133(3) 0.8634(2) 0.0584(14) Uani 1 1 d . . . . .
H17 H 0.4367 -0.0621 0.8725 0.070 Uiso 1 1 calc R U . . .
C18 C 0.3805(4) -0.0013(2) 0.7858(2) 0.0420(10) Uani 1 1 d . . . . .
H18 H 0.3947 -0.0413 0.7418 0.050 Uiso 1 1 calc R U . . .
C19 C 0.3333(3) 0.0679(2) 0.7701(2) 0.0260(7) Uani 1 1 d . . . . .
C20 C 0.4240(3) 0.1040(2) 0.6668(2) 0.0279(8) Uani 1 1 d . . . . .
H20A H 0.4668 0.1540 0.7097 0.042 Uiso 1 1 calc R U . . .
H20B H 0.4115 0.1171 0.6134 0.042 Uiso 1 1 calc R U . . .
H20C H 0.4661 0.0570 0.6663 0.042 Uiso 1 1 calc R U . . .
C21 C 0.3108(3) 0.07891(19) 0.68403(18) 0.0211(7) Uani 1 1 d . . . . .
H21 H 0.2680 0.1267 0.6818 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2434(3) 0.0007(2) 0.6184(2) 0.0296(8) Uani 1 1 d . . . . .
H22A H 0.2864 -0.0458 0.6169 0.044 Uiso 1 1 calc R U . . .
H22B H 0.2279 0.0137 0.5649 0.044 Uiso 1 1 calc R U . . .
H22C H 0.1724 -0.0159 0.6312 0.044 Uiso 1 1 calc R U . . .
C23 C 0.0868(3) 0.0771(2) 0.7877(2) 0.0314(8) Uani 1 1 d . . . . .
H23A H 0.1021 0.0442 0.7378 0.047 Uiso 1 1 calc R U . . .
H23B H 0.0055 0.0720 0.7807 0.047 Uiso 1 1 calc R U . . .
H23C H 0.1198 0.0556 0.8343 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1374(3) 0.16914(19) 0.80350(18) 0.0207(7) Uani 1 1 d . . . . .
C25 C 0.0625(3) 0.2261(2) 0.80105(18) 0.0210(7) Uani 1 1 d . . . . .
H25 H -0.0142 0.2016 0.7771 0.025 Uiso 1 1 calc R U . . .
C26 C 0.0849(2) 0.31357(19) 0.82885(18) 0.0180(6) Uani 1 1 d . . . . .
C27 C -0.0155(3) 0.3572(2) 0.8334(2) 0.0238(7) Uani 1 1 d . . . . .
H27A H 0.0030 0.4033 0.8837 0.036 Uiso 1 1 calc R U . . .
H27B H -0.0791 0.3162 0.8335 0.036 Uiso 1 1 calc R U . . .
H27C H -0.0354 0.3805 0.7857 0.036 Uiso 1 1 calc R U . . .
C28 C 0.2005(2) 0.44280(18) 0.90506(18) 0.0162(6) Uani 1 1 d . . . . .
C29 C 0.2003(2) 0.44822(19) 0.98736(18) 0.0180(6) Uani 1 1 d . . . . .
C30 C 0.2835(3) 0.3869(2) 1.10313(19) 0.0278(8) Uani 1 1 d . . . . .
H30A H 0.3571 0.4049 1.0947 0.042 Uiso 1 1 calc R U . . .
H30B H 0.2838 0.3343 1.1209 0.042 Uiso 1 1 calc R U . . .
H30C H 0.2674 0.4312 1.1453 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1930(3) 0.3715(2) 1.02246(19) 0.0218(7) Uani 1 1 d . . . . .
H31 H 0.2059 0.3220 0.9821 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0779(3) 0.3492(2) 1.0383(2) 0.0352(9) Uani 1 1 d . . . . .
H32A H 0.0616 0.3984 1.0749 0.053 Uiso 1 1 calc R U . . .
H32B H 0.0783 0.3017 1.0638 0.053 Uiso 1 1 calc R U . . .
H32C H 0.0201 0.3330 0.9862 0.053 Uiso 1 1 calc R U . . .
C33 C 0.2055(3) 0.5274(2) 1.03945(19) 0.0232(7) Uani 1 1 d . . . . .
H33 H 0.2044 0.5314 1.0949 0.028 Uiso 1 1 calc R U . . .
C34 C 0.2121(3) 0.5999(2) 1.0124(2) 0.0265(7) Uani 1 1 d . . . . .
H34 H 0.2154 0.6535 1.0487 0.032 Uiso 1 1 calc R U . . .
C35 C 0.2138(3) 0.5940(2) 0.9325(2) 0.0239(7) Uani 1 1 d . . . . .
H35 H 0.2193 0.6442 0.9143 0.029 Uiso 1 1 calc R U . . .
C36 C 0.2078(3) 0.51624(19) 0.87697(19) 0.0201(7) Uani 1 1 d . . . . .
C37 C 0.3033(3) 0.5809(2) 0.7864(2) 0.0371(9) Uani 1 1 d . . . . .
H37A H 0.2948 0.6380 0.8140 0.056 Uiso 1 1 calc R U . . .
H37B H 0.3022 0.5782 0.7291 0.056 Uiso 1 1 calc R U . . .
H37C H 0.3747 0.5680 0.8141 0.056 Uiso 1 1 calc R U . . .
C38 C 0.2059(3) 0.5158(2) 0.7895(2) 0.0251(7) Uani 1 1 d . . . . .
H38 H 0.2156 0.4582 0.7606 0.030 Uiso 1 1 calc R U . . .
C39 C 0.0946(3) 0.5340(3) 0.7450(2) 0.0392(10) Uani 1 1 d . . . . .
H39A H 0.0337 0.4895 0.7432 0.059 Uiso 1 1 calc R U . . .
H39B H 0.0966 0.5351 0.6890 0.059 Uiso 1 1 calc R U . . .
H39C H 0.0817 0.5890 0.7742 0.059 Uiso 1 1 calc R U . . .
C40 C 0.0900(2) 0.22951(19) 0.43384(18) 0.0168(6) Uani 1 1 d . . . . .
C41 C 0.0048(2) 0.22000(18) 0.47380(18) 0.0167(6) Uani 1 1 d . . . . .
C42 C 0.0127(3) 0.2935(2) 0.61677(19) 0.0235(7) Uani 1 1 d . . . . .
H42A H 0.0556 0.3422 0.6068 0.035 Uiso 1 1 calc R U . . .
H42B H 0.0396 0.2926 0.6742 0.035 Uiso 1 1 calc R U . . .
H42C H -0.0670 0.2982 0.6051 0.035 Uiso 1 1 calc R U . . .
C43 C 0.0285(2) 0.21149(19) 0.56076(18) 0.0178(6) Uani 1 1 d . . . . .
H43 H 0.1089 0.2051 0.5778 0.021 Uiso 1 1 calc R U . . .
C44 C -0.0433(3) 0.1351(2) 0.5709(2) 0.0273(8) Uani 1 1 d . . . . .
H44A H -0.1225 0.1411 0.5569 0.041 Uiso 1 1 calc R U . . .
H44B H -0.0211 0.1318 0.6279 0.041 Uiso 1 1 calc R U . . .
H44C H -0.0325 0.0833 0.5345 0.041 Uiso 1 1 calc R U . . .
C45 C -0.1052(3) 0.2223(2) 0.43360(19) 0.0214(7) Uani 1 1 d . . . . .
H45 H -0.1633 0.2159 0.4605 0.026 Uiso 1 1 calc R U . . .
C46 C -0.1309(3) 0.2336(2) 0.3554(2) 0.0262(7) Uani 1 1 d . . . . .
H46 H -0.2064 0.2329 0.3278 0.031 Uiso 1 1 calc R U . . .
C47 C -0.0451(3) 0.2461(2) 0.3180(2) 0.0264(7) Uani 1 1 d . . . . .
H47 H -0.0624 0.2556 0.2648 0.032 Uiso 1 1 calc R U . . .
C48 C 0.0654(3) 0.2452(2) 0.35593(18) 0.0202(7) Uani 1 1 d . . . . .
C49 C 0.1547(3) 0.1824(2) 0.2439(2) 0.0352(9) Uani 1 1 d . . . . .
H49A H 0.1721 0.1357 0.2685 0.053 Uiso 1 1 calc R U . . .
H49B H 0.2115 0.1954 0.2151 0.053 Uiso 1 1 calc R U . . .
H49C H 0.0806 0.1658 0.2050 0.053 Uiso 1 1 calc R U . . .
C50 C 0.1548(3) 0.2607(2) 0.31133(19) 0.0229(7) Uani 1 1 d . . . . .
H50 H 0.2294 0.2736 0.3522 0.027 Uiso 1 1 calc R U . . .
C51 C 0.1420(3) 0.3375(2) 0.2755(2) 0.0333(9) Uani 1 1 d . . . . .
H51A H 0.0737 0.3240 0.2306 0.050 Uiso 1 1 calc R U . . .
H51B H 0.2073 0.3512 0.2548 0.050 Uiso 1 1 calc R U . . .
H51C H 0.1368 0.3862 0.3184 0.050 Uiso 1 1 calc R U . . .
C52 C 0.1217(3) 0.06712(19) 0.4020(2) 0.0231(7) Uani 1 1 d . . . . .
H52A H 0.0693 0.0634 0.4364 0.035 Uiso 1 1 calc R U . . .
H52B H 0.1488 0.0131 0.3891 0.035 Uiso 1 1 calc R U . . .
H52C H 0.0834 0.0794 0.3511 0.035 Uiso 1 1 calc R U . . .
C53 C 0.2198(2) 0.13705(18) 0.44742(17) 0.0163(6) Uani 1 1 d . . . . .
C54 C 0.3250(2) 0.11276(18) 0.46250(18) 0.0166(6) Uani 1 1 d . . . . .
H54 H 0.3251 0.0538 0.4557 0.020 Uiso 1 1 calc R U . . .
C55 C 0.4299(2) 0.16443(18) 0.48630(17) 0.0164(6) Uani 1 1 d . . . . .
C56 C 0.5287(3) 0.1184(2) 0.4814(2) 0.0220(7) Uani 1 1 d . . . . .
H56A H 0.5915 0.1570 0.4765 0.033 Uiso 1 1 calc R U . . .
H56B H 0.5068 0.0695 0.4334 0.033 Uiso 1 1 calc R U . . .
H56C H 0.5516 0.0990 0.5311 0.033 Uiso 1 1 calc R U . . .
C57 C 0.5477(2) 0.29378(18) 0.50513(18) 0.0167(6) Uani 1 1 d . . . . .
C58 C 0.6384(2) 0.33081(19) 0.57376(19) 0.0198(7) Uani 1 1 d . . . . .
C59 C 0.6862(3) 0.4106(2) 0.7222(2) 0.0322(8) Uani 1 1 d . . . . .
H59A H 0.7659 0.4254 0.7247 0.048 Uiso 1 1 calc R U . . .
H59B H 0.6780 0.4064 0.7762 0.048 Uiso 1 1 calc R U . . .
H59C H 0.6461 0.4545 0.7058 0.048 Uiso 1 1 calc R U . . .
C60 C 0.6371(3) 0.3251(2) 0.65921(19) 0.0230(7) Uani 1 1 d . . . . .
H60 H 0.5572 0.3095 0.6603 0.028 Uiso 1 1 calc R U . . .
C61 C 0.7010(3) 0.2562(2) 0.6826(2) 0.0298(8) Uani 1 1 d . . . . .
H61A H 0.6626 0.2007 0.6467 0.045 Uiso 1 1 calc R U . . .
H61B H 0.7039 0.2566 0.7397 0.045 Uiso 1 1 calc R U . . .
H61C H 0.7776 0.2671 0.6764 0.045 Uiso 1 1 calc R U . . .
C62 C 0.7354(3) 0.3719(2) 0.5615(2) 0.0243(7) Uani 1 1 d . . . . .
H62 H 0.7972 0.3969 0.6076 0.029 Uiso 1 1 calc R U . . .
C63 C 0.7445(3) 0.3774(2) 0.4856(2) 0.0256(7) Uani 1 1 d . . . . .
H63 H 0.8117 0.4056 0.4789 0.031 Uiso 1 1 calc R U . . .
C64 C 0.6549(3) 0.34130(19) 0.4190(2) 0.0236(7) Uani 1 1 d . . . . .
H64 H 0.6613 0.3449 0.3661 0.028 Uiso 1 1 calc R U . . .
C65 C 0.5550(3) 0.29957(18) 0.42651(19) 0.0179(6) Uani 1 1 d . . . . .
C66 C 0.4858(3) 0.1803(2) 0.2972(2) 0.0309(8) Uani 1 1 d . . . . .
H66A H 0.5538 0.1936 0.2793 0.046 Uiso 1 1 calc R U . . .
H66B H 0.4223 0.1564 0.2490 0.046 Uiso 1 1 calc R U . . .
H66C H 0.4967 0.1389 0.3298 0.046 Uiso 1 1 calc R U . . .
C67 C 0.4615(3) 0.2613(2) 0.34921(19) 0.0227(7) Uani 1 1 d . . . . .
H67 H 0.3912 0.2464 0.3658 0.027 Uiso 1 1 calc R U . . .
C68 C 0.4405(3) 0.3236(2) 0.2961(2) 0.0254(7) Uani 1 1 d . . . . .
H68A H 0.4284 0.3768 0.3293 0.038 Uiso 1 1 calc R U . . .
H68B H 0.3740 0.2992 0.2504 0.038 Uiso 1 1 calc R U . . .
H68C H 0.5058 0.3346 0.2744 0.038 Uiso 1 1 calc R U . . .
C69 C 0.8118(6) 0.1621(4) 1.0767(4) 0.109(2) Uani 1 1 d . . . . .
H69A H 0.8321 0.1067 1.0795 0.163 Uiso 1 1 calc R U . . .
H69B H 0.7735 0.1816 1.1195 0.163 Uiso 1 1 calc R U . . .
H69C H 0.8799 0.2030 1.0850 0.163 Uiso 1 1 calc R U . . .
C70 C 0.7361(5) 0.1545(3) 0.9952(3) 0.0802(18) Uani 1 1 d . . . . .
H70A H 0.7254 0.2122 0.9906 0.096 Uiso 1 1 calc R U . . .
H70B H 0.6619 0.1231 0.9928 0.096 Uiso 1 1 calc R U . . .
C71 C 0.7737(4) 0.1115(3) 0.9223(3) 0.0629(14) Uani 1 1 d . . . . .
H71A H 0.8480 0.1426 0.9249 0.075 Uiso 1 1 calc R U . . .
H71B H 0.7836 0.0536 0.9266 0.075 Uiso 1 1 calc R U . . .
C72 C 0.6985(5) 0.1049(4) 0.8417(3) 0.0814(18) Uani 1 1 d . . . . .
H72A H 0.6905 0.1630 0.8371 0.098 Uiso 1 1 calc R U . . .
H72B H 0.6235 0.0756 0.8401 0.098 Uiso 1 1 calc R U . . .
C73 C 0.7324(4) 0.0597(3) 0.7676(3) 0.0610(13) Uani 1 1 d . . . . .
H73A H 0.7976 0.0944 0.7610 0.091 Uiso 1 1 calc R U . . .
H73B H 0.6700 0.0501 0.7188 0.091 Uiso 1 1 calc R U . . .
H73C H 0.7516 0.0051 0.7746 0.091 Uiso 1 1 calc R U . . .
N1 N 0.2494(2) 0.19269(15) 0.81944(15) 0.0187(5) Uani 1 1 d . . . . .
N2 N 0.1882(2) 0.35887(15) 0.84999(14) 0.0152(5) Uani 1 1 d . . . . .
N3 N 0.2030(2) 0.21735(15) 0.47057(14) 0.0149(5) Uani 1 1 d . . . . .
N4 N 0.44436(19) 0.24829(15) 0.51289(14) 0.0148(5) Uani 1 1 d . . . . .
Ge1 Ge 0.31021(3) 0.29652(2) 0.67899(2) 0.01445(7) Uani 1 1 d . . . . .
Re1 Re 0.33367(2) 0.31297(2) 0.82563(2) 0.01461(3) Uani 1 1 d . . . . .
Re2 Re 0.32272(2) 0.32031(2) 0.54714(2) 0.01379(3) 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
C1 C2 1.415(4) . ?
C1 C5 1.435(5) . ?
C1 Re1 2.284(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.415(5) . ?
C2 Re1 2.248(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.430(5) . ?
C3 Re1 2.187(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.401(5) . ?
C4 Re1 2.195(3) . ?
C4 H4 0.9500 . ?
C5 Re1 2.256(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.392(4) . ?
C6 C7 1.429(4) . ?
C6 Re2 2.278(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.410(4) . ?
C7 Re2 2.254(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.431(4) . ?
C8 Re2 2.192(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(5) . ?
C9 Re2 2.187(3) . ?
C9 H9 0.9500 . ?
C10 Re2 2.252(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.400(5) . ?
C11 C19 1.404(4) . ?
C11 N1 1.452(4) . ?
C12 C16 1.389(5) . ?
C12 C14 1.518(5) . ?
C13 C14 1.540(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.526(6) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.385(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(5) . ?
C18 H18 0.9500 . ?
C19 C21 1.510(4) . ?
C20 C21 1.530(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.523(4) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N1 1.348(4) . ?
C24 C25 1.392(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.9500 . ?
C26 N2 1.337(4) . ?
C26 C27 1.514(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C36 1.401(4) . ?
C28 C29 1.408(4) . ?
C28 N2 1.460(4) . ?
C29 C33 1.391(4) . ?
C29 C31 1.521(4) . ?
C30 C31 1.535(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.534(5) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.370(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.398(4) . ?
C35 H35 0.9500 . ?
C36 C38 1.507(4) . ?
C37 C38 1.541(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.522(5) . ?
C38 H38 1.0000 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.399(4) . ?
C40 C48 1.404(4) . ?
C40 N3 1.460(4) . ?
C41 C45 1.396(4) . ?
C41 C43 1.511(4) . ?
C42 C43 1.533(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.523(4) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.380(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.383(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(4) . ?
C47 H47 0.9500 . ?
C48 C50 1.516(4) . ?
C49 C50 1.531(5) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 C51 1.535(4) . ?
C50 H50 1.0000 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.508(4) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 N3 1.344(4) . ?
C53 C54 1.394(4) . ?
C54 C55 1.394(4) . ?
C54 H54 0.9500 . ?
C55 N4 1.329(4) . ?
C55 C56 1.519(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 C58 1.405(4) . ?
C57 C65 1.408(4) . ?
C57 N4 1.459(4) . ?
C58 C62 1.394(4) . ?
C58 C60 1.507(4) . ?
C59 C60 1.535(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.532(5) . ?
C60 H60 1.0000 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.366(5) . ?
C62 H62 0.9500 . ?
C63 C64 1.376(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.394(4) . ?
C64 H64 0.9500 . ?
C65 C67 1.517(4) . ?
C66 C67 1.532(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C68 1.530(4) . ?
C67 H67 1.0000 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 C70 1.482(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.498(7) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.470(7) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.502(7) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
N1 Re1 2.098(2) . ?
N2 Re1 2.122(2) . ?
N3 Re2 2.092(2) . ?
N4 Re2 2.124(2) . ?
Ge1 Re2 2.4367(3) . ?
Ge1 Re1 2.4395(3) . ?

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
C2 C1 C5 108.2(3) . . ?
C2 C1 Re1 70.43(18) . . ?
C5 C1 Re1 70.52(18) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Re1 C1 H1 124.8 . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 Re1 69.09(18) . . ?
C1 C2 Re1 73.20(18) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Re1 C2 H2 123.1 . . ?
C2 C3 C4 108.6(3) . . ?
C2 C3 Re1 73.73(18) . . ?
C4 C3 Re1 71.26(18) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Re1 C3 H3 121.0 . . ?
C5 C4 C3 107.8(3) . . ?
C5 C4 Re1 74.02(19) . . ?
C3 C4 Re1 70.66(17) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Re1 C4 H4 121.0 . . ?
C4 C5 C1 108.0(3) . . ?
C4 C5 Re1 69.31(18) . . ?
C1 C5 Re1 72.64(17) . . ?
C4 C5 H5 126.0 . . ?
C1 C5 H5 126.0 . . ?
Re1 C5 H5 123.7 . . ?
C10 C6 C7 109.1(3) . . ?
C10 C6 Re2 71.07(17) . . ?
C7 C6 Re2 70.72(17) . . ?
C10 C6 H6 125.5 . . ?
C7 C6 H6 125.5 . . ?
Re2 C6 H6 124.3 . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 Re2 69.10(17) . . ?
C6 C7 Re2 72.52(17) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Re2 C7 H7 123.8 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 Re2 73.94(17) . . ?
C9 C8 Re2 70.76(17) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
Re2 C8 H8 120.7 . . ?
C10 C9 C8 108.6(3) . . ?
C10 C9 Re2 73.85(17) . . ?
C8 C9 Re2 71.08(17) . . ?
C10 C9 H9 125.7 . . ?
C8 C9 H9 125.7 . . ?
Re2 C9 H9 121.1 . . ?
C6 C10 C9 107.5(3) . . ?
C6 C10 Re2 73.15(17) . . ?
C9 C10 Re2 68.94(17) . . ?
C6 C10 H10 126.2 . . ?
C9 C10 H10 126.2 . . ?
Re2 C10 H10 123.3 . . ?
C12 C11 C19 120.3(3) . . ?
C12 C11 N1 119.7(3) . . ?
C19 C11 N1 119.8(3) . . ?
C16 C12 C11 118.9(3) . . ?
C16 C12 C14 118.3(3) . . ?
C11 C12 C14 122.7(3) . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 C15 111.0(3) . . ?
C12 C14 C13 112.0(3) . . ?
C15 C14 C13 110.8(3) . . ?
C12 C14 H14 107.6 . . ?
C15 C14 H14 107.6 . . ?
C13 C14 H14 107.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C12 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C12 C16 H16 119.5 . . ?
C18 C17 C16 119.3(3) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C17 C18 C19 121.6(3) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C11 118.6(3) . . ?
C18 C19 C21 118.6(3) . . ?
C11 C19 C21 122.8(3) . . ?
C21 C20 H20A 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C21 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 C22 114.1(3) . . ?
C19 C21 C20 107.8(3) . . ?
C22 C21 C20 110.3(3) . . ?
C19 C21 H21 108.2 . . ?
C22 C21 H21 108.2 . . ?
C20 C21 H21 108.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N1 C24 C25 123.3(3) . . ?
N1 C24 C23 120.4(3) . . ?
C25 C24 C23 116.3(3) . . ?
C26 C25 C24 128.6(3) . . ?
C26 C25 H25 115.7 . . ?
C24 C25 H25 115.7 . . ?
N2 C26 C25 123.3(3) . . ?
N2 C26 C27 120.5(3) . . ?
C25 C26 C27 116.3(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C28 C29 120.3(3) . . ?
C36 C28 N2 121.5(3) . . ?
C29 C28 N2 118.2(3) . . ?
C33 C29 C28 118.8(3) . . ?
C33 C29 C31 117.8(3) . . ?
C28 C29 C31 123.3(3) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 C32 112.2(3) . . ?
C29 C31 C30 110.8(3) . . ?
C32 C31 C30 108.6(3) . . ?
C29 C31 H31 108.4 . . ?
C32 C31 H31 108.4 . . ?
C30 C31 H31 108.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C29 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C29 C33 H33 119.3 . . ?
C35 C34 C33 119.2(3) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 122.1(3) . . ?
C34 C35 H35 119.0 . . ?
C36 C35 H35 119.0 . . ?
C35 C36 C28 118.2(3) . . ?
C35 C36 C38 118.2(3) . . ?
C28 C36 C38 123.6(3) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 C39 111.2(3) . . ?
C36 C38 C37 110.7(3) . . ?
C39 C38 C37 110.0(3) . . ?
C36 C38 H38 108.3 . . ?
C39 C38 H38 108.3 . . ?
C37 C38 H38 108.3 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C48 120.1(3) . . ?
C41 C40 N3 120.0(3) . . ?
C48 C40 N3 119.8(3) . . ?
C45 C41 C40 119.1(3) . . ?
C45 C41 C43 118.6(3) . . ?
C40 C41 C43 122.2(3) . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 C44 113.7(2) . . ?
C41 C43 C42 108.7(2) . . ?
C44 C43 C42 110.6(3) . . ?
C41 C43 H43 107.9 . . ?
C44 C43 H43 107.9 . . ?
C42 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C41 121.2(3) . . ?
C46 C45 H45 119.4 . . ?
C41 C45 H45 119.4 . . ?
C45 C46 C47 119.0(3) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
C46 C47 C48 121.8(3) . . ?
C46 C47 H47 119.1 . . ?
C48 C47 H47 119.1 . . ?
C47 C48 C40 118.8(3) . . ?
C47 C48 C50 118.6(3) . . ?
C40 C48 C50 122.7(3) . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 C49 111.8(3) . . ?
C48 C50 C51 111.5(3) . . ?
C49 C50 C51 110.3(3) . . ?
C48 C50 H50 107.7 . . ?
C49 C50 H50 107.7 . . ?
C51 C50 H50 107.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N3 C53 C54 123.8(3) . . ?
N3 C53 C52 120.0(3) . . ?
C54 C53 C52 116.1(3) . . ?
C53 C54 C55 127.9(3) . . ?
C53 C54 H54 116.0 . . ?
C55 C54 H54 116.0 . . ?
N4 C55 C54 123.0(3) . . ?
N4 C55 C56 121.5(3) . . ?
C54 C55 C56 115.5(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 C65 120.3(3) . . ?
C58 C57 N4 121.4(3) . . ?
C65 C57 N4 118.3(3) . . ?
C62 C58 C57 118.3(3) . . ?
C62 C58 C60 118.7(3) . . ?
C57 C58 C60 123.0(3) . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 C59 111.3(3) . . ?
C58 C60 C61 111.0(3) . . ?
C59 C60 C61 110.2(3) . . ?
C58 C60 H60 108.1 . . ?
C59 C60 H60 108.1 . . ?
C61 C60 H60 108.1 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C58 122.2(3) . . ?
C63 C62 H62 118.9 . . ?
C58 C62 H62 118.9 . . ?
C62 C63 C64 118.9(3) . . ?
C62 C63 H63 120.5 . . ?
C64 C63 H63 120.5 . . ?
C63 C64 C65 122.1(3) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C57 118.2(3) . . ?
C64 C65 C67 118.0(3) . . ?
C57 C65 C67 123.8(3) . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 C68 112.0(3) . . ?
C65 C67 C66 112.0(3) . . ?
C68 C67 C66 108.5(3) . . ?
C65 C67 H67 108.1 . . ?
C68 C67 H67 108.1 . . ?
C66 C67 H67 108.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C69 C70 C71 116.3(6) . . ?
C69 C70 H70A 108.2 . . ?
C71 C70 H70A 108.2 . . ?
C69 C70 H70B 108.2 . . ?
C71 C70 H70B 108.2 . . ?
H70A C70 H70B 107.4 . . ?
C72 C71 C70 116.0(5) . . ?
C72 C71 H71A 108.3 . . ?
C70 C71 H71A 108.3 . . ?
C72 C71 H71B 108.3 . . ?
C70 C71 H71B 108.3 . . ?
H71A C71 H71B 107.4 . . ?
C71 C72 C73 117.1(5) . . ?
C71 C72 H72A 108.0 . . ?
C73 C72 H72A 108.0 . . ?
C71 C72 H72B 108.0 . . ?
C73 C72 H72B 108.0 . . ?
H72A C72 H72B 107.3 . . ?
C72 C73 H73A 109.5 . . ?
C72 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C72 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C24 N1 C11 113.5(3) . . ?
C24 N1 Re1 126.0(2) . . ?
C11 N1 Re1 120.4(2) . . ?
C26 N2 C28 114.3(2) . . ?
C26 N2 Re1 125.8(2) . . ?
C28 N2 Re1 119.16(18) . . ?
C53 N3 C40 113.4(2) . . ?
C53 N3 Re2 126.06(19) . . ?
C40 N3 Re2 120.47(18) . . ?
C55 N4 C57 115.1(2) . . ?
C55 N4 Re2 126.22(19) . . ?
C57 N4 Re2 117.92(17) . . ?
Re2 Ge1 Re1 163.182(15) . . ?
N1 Re1 N2 86.16(9) . . ?
N1 Re1 C3 111.66(12) . . ?
N2 Re1 C3 101.93(11) . . ?
N1 Re1 C4 96.18(12) . . ?
N2 Re1 C4 137.45(11) . . ?
C3 Re1 C4 38.08(12) . . ?
N1 Re1 C2 148.24(11) . . ?
N2 Re1 C2 94.34(10) . . ?
C3 Re1 C2 37.18(13) . . ?
C4 Re1 C2 62.63(12) . . ?
N1 Re1 C5 116.04(11) . . ?
N2 Re1 C5 155.69(11) . . ?
C3 Re1 C5 61.94(12) . . ?
C4 Re1 C5 36.67(12) . . ?
C2 Re1 C5 61.66(11) . . ?
N1 Re1 C1 152.87(11) . . ?
N2 Re1 C1 120.54(10) . . ?
C3 Re1 C1 61.31(12) . . ?
C4 Re1 C1 61.59(13) . . ?
C2 Re1 C1 36.37(11) . . ?
C5 Re1 C1 36.84(12) . . ?
N1 Re1 Ge1 98.10(7) . . ?
N2 Re1 Ge1 104.67(6) . . ?
C3 Re1 Ge1 141.05(9) . . ?
C4 Re1 Ge1 116.91(9) . . ?
C2 Re1 Ge1 112.36(9) . . ?
C5 Re1 Ge1 82.93(8) . . ?
C1 Re1 Ge1 80.67(8) . . ?
N3 Re2 N4 86.07(9) . . ?
N3 Re2 C9 110.61(11) . . ?
N4 Re2 C9 102.31(11) . . ?
N3 Re2 C8 95.47(11) . . ?
N4 Re2 C8 137.91(11) . . ?
C9 Re2 C8 38.16(12) . . ?
N3 Re2 C10 147.16(11) . . ?
N4 Re2 C10 94.51(10) . . ?
C9 Re2 C10 37.21(12) . . ?
C8 Re2 C10 62.75(12) . . ?
N3 Re2 C7 116.46(11) . . ?
N4 Re2 C7 155.40(10) . . ?
C9 Re2 C7 61.92(11) . . ?
C8 Re2 C7 36.96(11) . . ?
C10 Re2 C7 61.32(11) . . ?
N3 Re2 C6 153.20(10) . . ?
N4 Re2 C6 120.04(10) . . ?
C9 Re2 C6 60.94(12) . . ?
C8 Re2 C6 61.70(12) . . ?
C10 Re2 C6 35.78(11) . . ?
C7 Re2 C6 36.76(11) . . ?
N3 Re2 Ge1 98.66(6) . . ?
N4 Re2 Ge1 104.62(7) . . ?
C9 Re2 Ge1 141.21(8) . . ?
C8 Re2 Ge1 116.60(8) . . ?
C10 Re2 Ge1 112.81(8) . . ?
C7 Re2 Ge1 82.70(8) . . ?
C6 Re2 Ge1 81.42(8) . . ?

_refine_diff_density_max         1.015
_refine_diff_density_min         -1.079
_refine_diff_density_rms         0.111

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pentane'
_chemical_properties_physical    Air-sensitive
