# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
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#  data retrieval see:
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data_MnCO
_database_code_depnum_ccdc_archive 'CCDC 886498'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H66 Mn N6 O4 Si2, C5 Mn O5, C7 H8'
_chemical_formula_sum            'C70 H74 Mn2 N6 O9 Si2'
_chemical_formula_weight         1309.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.2094(3)
_cell_length_b                   24.2295(5)
_cell_length_c                   20.6981(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4950(10)
_cell_angle_gamma                90.00
_cell_volume                     6582.1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2744
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_process_details   
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            157636
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.82
_diffrn_reflns_theta_max         73.43
_reflns_number_total             13133
_reflns_number_gt                11793
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_refinement_gui        'shelXle (Huebschle et al, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'shelXle (Huebschle et al, 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+5.8822*P+(0.0561P)^2^+1.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13133
_refine_ls_number_parameters     825
_refine_ls_number_restraints     77
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1154
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.53733(3) 0.707145(13) 0.712184(17) 0.02187(9) Uani 1 1 d . . .
N1 N 0.28526(14) 0.67986(7) 0.63422(9) 0.0247(4) Uani 1 1 d U . .
Si1 Si 0.38834(4) 0.72482(2) 0.64176(3) 0.02134(12) Uani 1 1 d . . .
Mn2 Mn 0.86844(3) 0.898945(16) 0.589353(19) 0.03175(10) Uani 1 1 d . . .
N2 N 0.39893(14) 0.74961(7) 0.55849(9) 0.0225(4) Uani 1 1 d U . .
Si2 Si 0.70255(4) 0.68305(2) 0.75871(3) 0.02145(12) Uani 1 1 d . . .
C5 C 0.27920(17) 0.63218(9) 0.67530(11) 0.0255(4) Uani 1 1 d U . .
N4 N 0.34382(14) 0.79706(7) 0.63449(9) 0.0234(4) Uani 1 1 d U . .
C3 C 0.36823(16) 0.80003(9) 0.57371(10) 0.0217(4) Uani 1 1 d U . .
C6 C 0.21228(18) 0.63309(9) 0.72248(11) 0.0282(5) Uani 1 1 d U . .
H6 H 0.1718 0.6649 0.7274 0.034 Uiso 1 1 calc R . .
C7 C 0.20428(19) 0.58770(10) 0.76253(13) 0.0339(5) Uani 1 1 d U . .
H7 H 0.1574 0.5883 0.7941 0.041 Uiso 1 1 calc R . .
C8 C 0.2648(2) 0.54140(10) 0.75651(14) 0.0383(6) Uani 1 1 d U . .
H8 H 0.2608 0.5108 0.7848 0.046 Uiso 1 1 calc R . .
C9 C 0.3306(2) 0.54023(10) 0.70924(14) 0.0360(6) Uani 1 1 d U . .
H9 H 0.3717 0.5086 0.7050 0.043 Uiso 1 1 calc R . .
C17 C 0.42671(18) 0.72831(9) 0.49525(11) 0.0274(5) Uani 1 1 d U . .
C10 C 0.33729(18) 0.58508(9) 0.66776(12) 0.0298(5) Uani 1 1 d U . .
H10 H 0.3812 0.5835 0.6345 0.036 Uiso 1 1 calc R . .
C11 C 0.19963(18) 0.68472(10) 0.58457(11) 0.0304(5) Uani 1 1 d U . .
C12 C 0.1710(2) 0.63995(12) 0.54455(13) 0.0396(6) Uani 1 1 d U . .
H12 H 0.2077 0.6063 0.5500 0.048 Uiso 1 1 calc R . .
C13 C 0.0887(2) 0.64432(15) 0.49664(14) 0.0507(8) Uani 1 1 d U . .
H13 H 0.0689 0.6134 0.4699 0.061 Uiso 1 1 calc R . .
C14 C 0.0353(2) 0.69346(16) 0.48765(15) 0.0558(9) Uani 1 1 d U . .
H14 H -0.0194 0.6966 0.4539 0.067 Uiso 1 1 calc R . .
C15 C 0.0620(2) 0.73792(14) 0.52801(15) 0.0496(8) Uani 1 1 d U . .
H15 H 0.0250 0.7715 0.5223 0.059 Uiso 1 1 calc R . .
C28 C 0.2262(2) 0.87744(12) 0.64405(14) 0.0456(7) Uani 1 1 d U . .
H28A H 0.1721 0.8534 0.6237 0.068 Uiso 1 1 calc R . .
H28B H 0.2525 0.9004 0.6107 0.068 Uiso 1 1 calc R . .
H28C H 0.1987 0.9012 0.6762 0.068 Uiso 1 1 calc R . .
C16 C 0.14360(19) 0.73340(11) 0.57731(14) 0.0376(6) Uani 1 1 d U . .
H16 H 0.1606 0.7636 0.6058 0.045 Uiso 1 1 calc R . .
C18 C 0.4593(3) 0.66899(12) 0.50703(15) 0.0592(10) Uani 1 1 d U . .
H18A H 0.4746 0.6524 0.4661 0.089 Uiso 1 1 calc R . .
H18B H 0.4042 0.6483 0.5239 0.089 Uiso 1 1 calc R . .
H18C H 0.5203 0.6678 0.5387 0.089 Uiso 1 1 calc R . .
C20 C 0.5158(2) 0.76032(14) 0.47220(14) 0.0487(7) Uani 1 1 d U . .
H20A H 0.4938 0.7980 0.4604 0.073 Uiso 1 1 calc R . .
H20B H 0.5383 0.7419 0.4342 0.073 Uiso 1 1 calc R . .
H20C H 0.5722 0.7616 0.5072 0.073 Uiso 1 1 calc R . .
C19 C 0.3347(2) 0.73044(14) 0.44386(13) 0.0470(7) Uani 1 1 d U . .
H19A H 0.3516 0.7127 0.4039 0.070 Uiso 1 1 calc R . .
H19B H 0.3158 0.7690 0.4347 0.070 Uiso 1 1 calc R . .
H19C H 0.2774 0.7110 0.4599 0.070 Uiso 1 1 calc R . .
C23 C 0.2736(2) 0.91188(12) 0.45598(15) 0.0476(7) Uani 1 1 d U . .
H23 H 0.2130 0.9219 0.4294 0.057 Uiso 1 1 calc R . .
C24 C 0.3594(2) 0.94466(11) 0.45717(15) 0.0470(7) Uani 1 1 d U . .
H24 H 0.3577 0.9772 0.4314 0.056 Uiso 1 1 calc R . .
C29 C 0.4035(3) 0.87902(11) 0.70000(13) 0.0444(7) Uani 1 1 d U . .
H29A H 0.4231 0.8997 0.6627 0.067 Uiso 1 1 calc R . .
H29B H 0.4609 0.8563 0.7185 0.067 Uiso 1 1 calc R . .
H29C H 0.3846 0.9049 0.7330 0.067 Uiso 1 1 calc R . .
C22 C 0.2757(2) 0.86446(10) 0.49342(13) 0.0360(6) Uani 1 1 d U . .
H22 H 0.2168 0.8418 0.4926 0.043 Uiso 1 1 calc R . .
C21 C 0.36432(17) 0.85028(9) 0.53203(11) 0.0248(4) Uani 1 1 d U . .
C27 C 0.3128(2) 0.84197(10) 0.67786(12) 0.0332(5) Uani 1 1 d U . .
C26 C 0.45042(19) 0.88322(10) 0.53327(13) 0.0326(5) Uani 1 1 d U . .
H26 H 0.5111 0.8734 0.5599 0.039 Uiso 1 1 calc R . .
C25 C 0.4474(2) 0.93033(10) 0.49550(15) 0.0413(6) Uani 1 1 d U . .
H25 H 0.5063 0.9529 0.4960 0.050 Uiso 1 1 calc R . .
C30 C 0.2741(2) 0.81197(11) 0.73534(12) 0.0372(6) Uani 1 1 d U . .
H30A H 0.3266 0.7864 0.7546 0.056 Uiso 1 1 calc R . .
H30B H 0.2122 0.7913 0.7202 0.056 Uiso 1 1 calc R . .
H30C H 0.2588 0.8390 0.7681 0.056 Uiso 1 1 calc R . .
N31 N 0.78240(14) 0.72782(7) 0.80615(9) 0.0256(4) Uani 1 1 d U . .
N32 N 0.72081(15) 0.61144(7) 0.78934(9) 0.0247(4) Uani 1 1 d U . .
C33 C 0.77372(17) 0.59867(9) 0.74020(11) 0.0253(5) Uani 1 1 d U . .
N34 N 0.78577(14) 0.64569(7) 0.70781(9) 0.0232(4) Uani 1 1 d U . .
C35 C 0.75423(19) 0.78338(9) 0.82062(12) 0.0292(5) Uani 1 1 d U . .
C36 C 0.7436(2) 0.82379(10) 0.77243(12) 0.0357(6) Uani 1 1 d U . .
H36 H 0.7526 0.8145 0.7288 0.043 Uiso 1 1 calc R . .
C37 C 0.7200(3) 0.87735(11) 0.78816(15) 0.0590(9) Uani 1 1 d U . .
H37 H 0.7119 0.9049 0.7553 0.071 Uiso 1 1 calc R . .
C38 C 0.7081(4) 0.89082(13) 0.85149(17) 0.0762(13) Uani 1 1 d U . .
H38 H 0.6918 0.9277 0.8621 0.091 Uiso 1 1 calc R . .
C39 C 0.7199(3) 0.85122(13) 0.89980(14) 0.0588(9) Uani 1 1 d U . .
H39 H 0.7119 0.8609 0.9434 0.071 Uiso 1 1 calc R . .
C40 C 0.7433(2) 0.79727(11) 0.88452(13) 0.0376(6) Uani 1 1 d U . .
H40 H 0.7518 0.7700 0.9176 0.045 Uiso 1 1 calc R . .
C41 C 0.88877(18) 0.71694(10) 0.82446(11) 0.0289(5) Uani 1 1 d U . .
C42 C 0.9618(2) 0.75545(11) 0.80992(13) 0.0366(6) Uani 1 1 d U . .
H42 H 0.9409 0.7891 0.7891 0.044 Uiso 1 1 calc R . .
C43 C 1.0653(2) 0.74458(13) 0.82590(14) 0.0436(6) Uani 1 1 d U . .
H43 H 1.1142 0.7711 0.8161 0.052 Uiso 1 1 calc R . .
C44 C 1.0972(2) 0.69589(13) 0.85563(13) 0.0426(6) Uani 1 1 d U . .
H44 H 1.1679 0.6883 0.8651 0.051 Uiso 1 1 calc R . .
C45 C 1.0261(2) 0.65814(12) 0.87162(13) 0.0399(6) Uani 1 1 d U . .
H45 H 1.0479 0.6247 0.8928 0.048 Uiso 1 1 calc R . .
C46 C 0.92216(19) 0.66883(10) 0.85677(12) 0.0326(5) Uani 1 1 d U . .
H46 H 0.8737 0.6429 0.8689 0.039 Uiso 1 1 calc R . .
C47 C 0.6798(2) 0.57618(9) 0.83952(12) 0.0324(5) Uani 1 1 d U . .
C48 C 0.6505(2) 0.61643(10) 0.89126(12) 0.0344(5) Uani 1 1 d U . .
H48A H 0.6005 0.6430 0.8712 0.052 Uiso 1 1 calc R . .
H48B H 0.7113 0.6362 0.9104 0.052 Uiso 1 1 calc R . .
H48C H 0.6208 0.5959 0.9253 0.052 Uiso 1 1 calc R . .
C49 C 0.7604(3) 0.53602(11) 0.87153(14) 0.0455(7) Uani 1 1 d U . .
H49A H 0.7745 0.5076 0.8401 0.068 Uiso 1 1 calc R . .
H49B H 0.7350 0.5185 0.9092 0.068 Uiso 1 1 calc R . .
H49C H 0.8232 0.5563 0.8857 0.068 Uiso 1 1 calc R . .
C50 C 0.5870(2) 0.54371(11) 0.80927(14) 0.0427(6) Uani 1 1 d U . .
H50A H 0.6079 0.5180 0.7767 0.064 Uiso 1 1 calc R . .
H50B H 0.5360 0.5694 0.7884 0.064 Uiso 1 1 calc R . .
H50C H 0.5577 0.5230 0.8433 0.064 Uiso 1 1 calc R . .
C51 C 0.8114(2) 0.54249(9) 0.72424(11) 0.0319(5) Uani 1 1 d U . .
C52 C 0.9064(2) 0.52503(11) 0.75233(13) 0.0405(6) Uani 1 1 d U . .
H52 H 0.9478 0.5487 0.7808 0.049 Uiso 1 1 calc R . .
C53 C 0.9405(3) 0.47238(12) 0.73830(14) 0.0495(8) Uani 1 1 d U . .
H53 H 1.0057 0.4604 0.7572 0.059 Uiso 1 1 calc R . .
C54 C 0.8812(3) 0.43784(12) 0.69772(15) 0.0572(9) Uani 1 1 d U . .
H54 H 0.9050 0.4020 0.6887 0.069 Uiso 1 1 calc R . .
C55 C 0.7874(3) 0.45508(11) 0.67007(14) 0.0529(8) Uani 1 1 d U . .
H55 H 0.7465 0.4311 0.6417 0.063 Uiso 1 1 calc R . .
C56 C 0.7514(2) 0.50747(10) 0.68308(13) 0.0400(6) Uani 1 1 d U . .
H56 H 0.6861 0.5191 0.6639 0.048 Uiso 1 1 calc R . .
C57 C 0.84610(17) 0.65738(9) 0.65276(11) 0.0265(5) Uani 1 1 d U . .
C58 C 0.8469(2) 0.72011(11) 0.64482(14) 0.0422(6) Uani 1 1 d U . .
H58A H 0.7768 0.7335 0.6353 0.063 Uiso 1 1 calc R . .
H58B H 0.8859 0.7299 0.6090 0.063 Uiso 1 1 calc R . .
H58C H 0.8784 0.7371 0.6851 0.063 Uiso 1 1 calc R . .
C59 C 0.95603(19) 0.63862(12) 0.66910(13) 0.0367(6) Uani 1 1 d U . .
H59A H 0.9966 0.6511 0.6351 0.055 Uiso 1 1 calc R . .
H59B H 0.9583 0.5983 0.6718 0.055 Uiso 1 1 calc R . .
H59C H 0.9839 0.6544 0.7110 0.055 Uiso 1 1 calc R . .
C60 C 0.7966(2) 0.63106(13) 0.59033(12) 0.0419(6) Uani 1 1 d U . .
H60A H 0.8370 0.6394 0.5547 0.063 Uiso 1 1 calc R . .
H60B H 0.7275 0.6458 0.5800 0.063 Uiso 1 1 calc R . .
H60C H 0.7932 0.5910 0.5961 0.063 Uiso 1 1 calc R . .
C61 C 0.55672(16) 0.64428(9) 0.66659(11) 0.0252(4) Uani 1 1 d U . .
O61 O 0.57074(13) 0.60316(6) 0.64146(8) 0.0317(4) Uani 1 1 d U . .
C62 C 0.46339(19) 0.67119(10) 0.76978(12) 0.0310(5) Uani 1 1 d U . .
O62 O 0.41733(14) 0.65403(8) 0.80924(9) 0.0401(4) Uani 1 1 d U . .
C63 C 0.52762(19) 0.76201(10) 0.77308(12) 0.0312(5) Uani 1 1 d U . .
O63 O 0.51639(15) 0.79305(8) 0.81364(9) 0.0403(4) Uani 1 1 d U . .
C64 C 0.58878(17) 0.75696(9) 0.65829(11) 0.0263(5) Uani 1 1 d U . .
O64 O 0.61583(13) 0.79120(7) 0.62611(8) 0.0318(4) Uani 1 1 d U . .
C65 C 0.89766(19) 0.96894(10) 0.61682(12) 0.0335(5) Uani 1 1 d U . .
O65 O 0.91324(15) 1.01401(7) 0.63279(10) 0.0447(5) Uani 1 1 d U . .
C66 C 0.7408(2) 0.91235(10) 0.60859(14) 0.0388(6) Uani 1 1 d U . .
O66 O 0.65949(16) 0.92285(8) 0.62215(12) 0.0514(5) Uani 1 1 d U . .
C67 C 0.8207(2) 0.83807(11) 0.54324(13) 0.0396(6) Uani 1 1 d U . .
O67 O 0.78992(19) 0.80072(8) 0.51311(10) 0.0522(5) Uani 1 1 d U . .
C68 C 0.9461(2) 0.86344(10) 0.65347(14) 0.0373(6) Uani 1 1 d U . .
O68 O 0.99626(16) 0.84151(8) 0.69502(11) 0.0517(5) Uani 1 1 d U . .
C69 C 0.9414(3) 0.91624(15) 0.52364(17) 0.0693(11) Uani 1 1 d U . .
O69 O 0.9877(3) 0.92883(15) 0.48189(16) 0.1156(15) Uani 1 1 d U . .
C70 C 0.5132(3) 0.47064(13) 0.55881(16) 0.0518(7) Uani 1 1 d U . .
H70 H 0.5222 0.4509 0.5987 0.062 Uiso 0.50 1 calc PR A -1
C71 C 0.5936(3) 0.47835(15) 0.52248(17) 0.0571(8) Uani 1 1 d U B .
H71 H 0.6586 0.4634 0.5374 0.068 Uiso 1 1 calc R . .
C72 C 0.5808(3) 0.50756(14) 0.46457(16) 0.0559(8) Uani 1 1 d U . .
H72 H 0.6372 0.5127 0.4406 0.067 Uiso 1 1 calc R B .
C73 C 0.5302(5) 0.4353(3) 0.6264(3) 0.0552(16) Uani 0.50 1 d PU B -2
H73A H 0.5401 0.4607 0.6634 0.083 Uiso 0.50 1 calc PR B -2
H73B H 0.5904 0.4118 0.6262 0.083 Uiso 0.50 1 calc PR B -2
H73C H 0.4702 0.4123 0.6302 0.083 Uiso 0.50 1 calc PR B -2
C80 C 0.9441(5) 0.50181(16) 0.4417(3) 0.0928(16) Uani 1 1 d U . .
H80 H 0.9040 0.5028 0.4006 0.111 Uiso 0.50 1 calc PR C -3
C81 C 0.8994(5) 0.51370(18) 0.4966(3) 0.107(2) Uani 1 1 d U D .
H81 H 0.8293 0.5235 0.4934 0.129 Uiso 1 1 calc R . .
C82 C 0.9551(5) 0.51141(16) 0.5554(3) 0.103(2) Uani 1 1 d U . .
H82 H 0.9247 0.5189 0.5939 0.123 Uiso 1 1 calc R D .
C83 C 0.8944(6) 0.5044(3) 0.3863(4) 0.0654(19) Uani 0.50 1 d PU D -4
H83A H 0.8213 0.5036 0.3906 0.098 Uiso 0.50 1 calc PR D -4
H83B H 0.9121 0.4729 0.3601 0.098 Uiso 0.50 1 calc PR D -4
H83C H 0.9111 0.5388 0.3649 0.098 Uiso 0.50 1 calc PR D -4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mn1 0.01939(18) 0.02110(16) 0.02497(18) 0.00151(13) 0.00182(13) 0.00099(13)
N1 0.0196(9) 0.0269(9) 0.0274(9) 0.0057(7) 0.0015(7) -0.0039(7)
Si1 0.0186(3) 0.0221(3) 0.0234(3) 0.0024(2) 0.0031(2) 0.0006(2)
Mn2 0.0367(2) 0.02809(19) 0.0296(2) -0.00198(15) -0.00001(16) -0.00411(16)
N2 0.0201(9) 0.0229(8) 0.0244(9) 0.0005(7) 0.0025(7) 0.0008(7)
Si2 0.0200(3) 0.0202(3) 0.0239(3) 0.0012(2) 0.0016(2) 0.0012(2)
C5 0.0225(11) 0.0244(10) 0.0292(11) 0.0008(8) 0.0006(9) -0.0043(8)
N4 0.0233(10) 0.0220(8) 0.0254(9) 0.0005(7) 0.0040(7) 0.0010(7)
C3 0.0159(10) 0.0244(10) 0.0241(10) 0.0015(8) -0.0003(8) -0.0021(8)
C6 0.0239(12) 0.0293(11) 0.0318(12) 0.0021(9) 0.0042(9) -0.0004(9)
C7 0.0289(13) 0.0371(13) 0.0366(13) 0.0049(10) 0.0081(10) -0.0065(10)
C8 0.0418(15) 0.0272(11) 0.0449(15) 0.0085(10) 0.0008(12) -0.0081(10)
C9 0.0334(14) 0.0233(11) 0.0502(15) -0.0012(10) -0.0001(11) -0.0011(10)
C17 0.0307(12) 0.0301(11) 0.0227(11) -0.0021(9) 0.0088(9) -0.0010(9)
C10 0.0253(12) 0.0285(11) 0.0360(13) -0.0038(9) 0.0047(10) -0.0032(9)
C11 0.0217(12) 0.0415(13) 0.0278(11) 0.0089(10) 0.0016(9) -0.0063(10)
C12 0.0349(14) 0.0509(15) 0.0329(13) 0.0003(11) 0.0032(11) -0.0108(12)
C13 0.0412(17) 0.076(2) 0.0342(14) 0.0002(14) -0.0008(12) -0.0197(15)
C14 0.0361(16) 0.090(2) 0.0388(16) 0.0228(16) -0.0055(13) -0.0183(16)
C15 0.0269(14) 0.0649(19) 0.0560(18) 0.0296(15) 0.0009(12) -0.0038(13)
C28 0.0561(19) 0.0390(14) 0.0438(15) 0.0033(12) 0.0149(13) 0.0214(13)
C16 0.0233(12) 0.0427(14) 0.0465(15) 0.0159(11) 0.0025(11) -0.0046(10)
C18 0.104(3) 0.0410(15) 0.0366(15) -0.0001(12) 0.0268(17) 0.0233(17)
C20 0.0445(17) 0.0678(19) 0.0381(15) -0.0175(13) 0.0232(13) -0.0192(14)
C19 0.0395(16) 0.074(2) 0.0262(13) -0.0130(13) 0.0003(11) -0.0025(14)
C23 0.0505(18) 0.0395(14) 0.0482(17) 0.0129(12) -0.0152(14) 0.0001(12)
C24 0.0598(19) 0.0315(13) 0.0486(16) 0.0149(12) 0.0008(14) -0.0020(12)
C29 0.069(2) 0.0292(12) 0.0349(14) -0.0057(10) 0.0070(13) -0.0048(12)
C22 0.0302(13) 0.0344(12) 0.0414(14) 0.0062(10) -0.0052(11) -0.0034(10)
C21 0.0250(11) 0.0231(10) 0.0263(11) 0.0017(8) 0.0028(9) -0.0006(8)
C27 0.0435(15) 0.0274(11) 0.0300(12) -0.0025(9) 0.0090(10) 0.0075(10)
C26 0.0275(13) 0.0275(11) 0.0426(14) 0.0029(10) 0.0028(10) -0.0005(9)
C25 0.0425(16) 0.0279(12) 0.0551(17) 0.0055(11) 0.0128(13) -0.0069(11)
C30 0.0437(16) 0.0371(13) 0.0333(13) -0.0006(10) 0.0156(11) 0.0100(11)
N31 0.0226(10) 0.0232(9) 0.0302(10) -0.0004(7) -0.0002(8) 0.0010(7)
N32 0.0279(10) 0.0215(8) 0.0247(9) 0.0023(7) 0.0030(7) 0.0022(7)
C33 0.0231(11) 0.0254(10) 0.0265(11) 0.0013(8) -0.0019(9) 0.0039(8)
N34 0.0214(9) 0.0233(8) 0.0248(9) 0.0017(7) 0.0022(7) 0.0035(7)
C35 0.0316(13) 0.0253(11) 0.0301(12) -0.0031(9) 0.0004(10) -0.0011(9)
C36 0.0497(16) 0.0275(11) 0.0289(12) -0.0008(9) 0.0001(11) -0.0042(11)
C37 0.109(3) 0.0257(13) 0.0391(16) 0.0015(11) -0.0056(17) 0.0023(15)
C38 0.150(4) 0.0304(15) 0.0441(18) -0.0077(13) -0.006(2) 0.0218(19)
C39 0.102(3) 0.0429(16) 0.0301(14) -0.0091(12) 0.0000(16) 0.0166(17)
C40 0.0477(16) 0.0354(13) 0.0289(12) 0.0014(10) 0.0010(11) 0.0045(11)
C41 0.0272(12) 0.0341(12) 0.0247(11) -0.0028(9) 0.0001(9) -0.0013(9)
C42 0.0316(14) 0.0411(13) 0.0370(14) -0.0003(11) 0.0033(10) -0.0074(11)
C43 0.0289(14) 0.0609(17) 0.0413(15) -0.0074(13) 0.0058(11) -0.0120(12)
C44 0.0259(13) 0.0662(18) 0.0345(14) -0.0090(12) -0.0023(11) 0.0023(12)
C45 0.0334(14) 0.0494(15) 0.0354(14) -0.0005(11) -0.0029(11) 0.0065(11)
C46 0.0293(13) 0.0363(12) 0.0310(12) 0.0000(10) -0.0019(10) 0.0004(10)
C47 0.0419(15) 0.0265(11) 0.0301(12) 0.0067(9) 0.0103(10) 0.0006(10)
C48 0.0432(15) 0.0344(12) 0.0268(12) 0.0036(10) 0.0090(10) 0.0008(11)
C49 0.064(2) 0.0355(13) 0.0393(15) 0.0152(11) 0.0148(13) 0.0131(13)
C50 0.0528(18) 0.0306(12) 0.0471(16) -0.0009(11) 0.0160(13) -0.0101(12)
C51 0.0434(15) 0.0263(11) 0.0271(12) 0.0046(9) 0.0090(10) 0.0104(10)
C52 0.0488(17) 0.0362(13) 0.0368(14) 0.0060(11) 0.0059(12) 0.0155(12)
C53 0.064(2) 0.0459(16) 0.0400(15) 0.0123(12) 0.0131(14) 0.0301(14)
C54 0.104(3) 0.0309(13) 0.0403(16) 0.0064(12) 0.0255(17) 0.0258(16)
C55 0.095(3) 0.0292(13) 0.0347(15) -0.0026(11) 0.0077(15) 0.0095(15)
C56 0.0612(19) 0.0267(12) 0.0325(13) 0.0006(10) 0.0065(12) 0.0073(11)
C57 0.0212(11) 0.0337(11) 0.0252(11) 0.0040(9) 0.0050(9) 0.0032(9)
C58 0.0464(17) 0.0381(14) 0.0463(16) 0.0102(11) 0.0233(13) 0.0066(12)
C59 0.0258(13) 0.0488(15) 0.0363(13) 0.0060(11) 0.0077(10) 0.0072(11)
C60 0.0340(15) 0.0653(18) 0.0270(12) -0.0016(12) 0.0061(10) -0.0050(13)
C61 0.0183(11) 0.0298(11) 0.0270(11) 0.0045(9) 0.0010(8) -0.0014(8)
O61 0.0290(9) 0.0267(8) 0.0390(9) -0.0046(7) 0.0025(7) 0.0011(6)
C62 0.0272(13) 0.0359(12) 0.0291(12) -0.0007(10) -0.0004(10) 0.0008(10)
O62 0.0335(10) 0.0555(11) 0.0320(9) 0.0049(8) 0.0068(8) -0.0073(8)
C63 0.0286(13) 0.0345(12) 0.0306(12) 0.0039(10) 0.0030(9) 0.0041(10)
O63 0.0452(11) 0.0445(10) 0.0316(9) -0.0082(8) 0.0055(8) 0.0087(8)
C64 0.0238(11) 0.0261(11) 0.0276(11) -0.0020(9) -0.0036(9) 0.0044(9)
O64 0.0301(9) 0.0312(8) 0.0335(9) 0.0071(7) 0.0009(7) -0.0047(7)
C65 0.0297(13) 0.0340(13) 0.0365(13) -0.0019(10) 0.0031(10) -0.0005(10)
O65 0.0416(11) 0.0333(10) 0.0589(12) -0.0094(8) 0.0042(9) -0.0026(8)
C66 0.0367(16) 0.0304(12) 0.0470(15) -0.0001(11) -0.0052(12) -0.0068(11)
O66 0.0353(12) 0.0444(11) 0.0731(15) 0.0014(10) 0.0007(10) -0.0051(9)
C67 0.0518(17) 0.0350(13) 0.0298(13) 0.0031(10) -0.0053(11) 0.0003(12)
O67 0.0765(16) 0.0361(10) 0.0397(11) -0.0064(8) -0.0124(10) -0.0089(10)
C68 0.0339(14) 0.0300(12) 0.0473(15) -0.0019(11) 0.0015(12) -0.0054(10)
O68 0.0482(12) 0.0413(10) 0.0608(13) 0.0115(10) -0.0145(10) -0.0065(9)
C69 0.104(3) 0.062(2) 0.0477(19) -0.0214(16) 0.034(2) -0.033(2)
O69 0.172(4) 0.111(3) 0.079(2) -0.0373(19) 0.081(2) -0.066(2)
C70 0.059(2) 0.0514(17) 0.0464(17) -0.0073(13) 0.0098(14) -0.0143(15)
C71 0.057(2) 0.0622(19) 0.0532(19) -0.0013(15) 0.0094(15) -0.0077(16)
C72 0.060(2) 0.0604(19) 0.0491(18) -0.0022(15) 0.0139(15) -0.0132(16)
C73 0.053(4) 0.068(4) 0.043(3) 0.008(3) 0.001(3) -0.010(3)
C80 0.143(5) 0.048(2) 0.101(3) -0.006(2) 0.074(3) -0.006(2)
C81 0.153(5) 0.061(2) 0.128(4) -0.006(3) 0.104(4) 0.001(3)
C82 0.150(5) 0.049(2) 0.132(4) -0.005(3) 0.113(4) 0.006(3)
C83 0.048(4) 0.072(5) 0.080(5) -0.019(4) 0.022(3) 0.002(3)

_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
Mn1 C61 1.825(2) . ?
Mn1 C64 1.826(2) . ?
Mn1 C62 1.843(3) . ?
Mn1 C63 1.846(3) . ?
Mn1 Si1 2.3521(7) . ?
Mn1 Si2 2.3571(7) . ?
N1 C5 1.442(3) . ?
N1 C11 1.444(3) . ?
N1 Si1 1.7370(19) . ?
Si1 N2 1.8453(19) . ?
Si1 N4 1.8470(18) . ?
Si1 C3 2.300(2) . ?
Mn2 C68 1.801(3) . ?
Mn2 C69 1.803(3) . ?
Mn2 C66 1.806(3) . ?
Mn2 C65 1.816(3) . ?
Mn2 C67 1.830(3) . ?
N2 C3 1.336(3) . ?
N2 C17 1.491(3) . ?
Si2 N31 1.7376(19) . ?
Si2 N34 1.8438(19) . ?
Si2 N32 1.8537(18) . ?
Si2 C33 2.300(2) . ?
C5 C6 1.390(3) . ?
C5 C10 1.394(3) . ?
N4 C3 1.336(3) . ?
N4 C27 1.497(3) . ?
C3 C21 1.490(3) . ?
C6 C7 1.389(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(3) . ?
C9 H9 0.9500 . ?
C17 C18 1.512(4) . ?
C17 C19 1.523(4) . ?
C17 C20 1.530(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 C16 1.392(4) . ?
C12 C13 1.390(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.402(4) . ?
C15 H15 0.9500 . ?
C28 C27 1.535(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C23 C24 1.383(4) . ?
C23 C22 1.385(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C29 C27 1.525(4) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C22 C21 1.384(3) . ?
C22 H22 0.9500 . ?
C21 C26 1.387(3) . ?
C27 C30 1.531(3) . ?
C26 C25 1.381(3) . ?
C26 H26 0.9500 . ?
C25 H25 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 C35 1.437(3) . ?
N31 C41 1.438(3) . ?
N32 C33 1.334(3) . ?
N32 C47 1.493(3) . ?
C33 N34 1.340(3) . ?
C33 C51 1.499(3) . ?
N34 C57 1.490(3) . ?
C35 C40 1.388(4) . ?
C35 C36 1.393(3) . ?
C36 C37 1.382(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.377(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.382(4) . ?
C38 H38 0.9500 . ?
C39 C40 1.388(4) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.391(3) . ?
C41 C42 1.399(4) . ?
C42 C43 1.394(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(4) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(4) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C50 1.530(4) . ?
C47 C48 1.530(3) . ?
C47 C49 1.536(4) . ?
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 . ?
C51 C56 1.386(4) . ?
C51 C52 1.388(4) . ?
C52 C53 1.394(4) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.370(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(4) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C60 1.521(3) . ?
C57 C59 1.523(3) . ?
C57 C58 1.529(3) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 O61 1.149(3) . ?
C62 O62 1.150(3) . ?
C63 O63 1.149(3) . ?
C64 O64 1.146(3) . ?
C65 O65 1.153(3) . ?
C66 O66 1.168(4) . ?
C67 O67 1.147(3) . ?
C68 O68 1.154(3) . ?
C69 O69 1.154(4) . ?
C70 C71 1.382(5) . ?
C70 C72 1.385(5) 3_666 ?
C70 C73 1.635(7) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(5) . ?
C71 H71 0.9500 . ?
C72 C70 1.385(5) 3_666 ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 C83 1.257(9) . ?
C80 C82 1.364(8) 3_766 ?
C80 C81 1.371(6) . ?
C80 H80 0.9500 . ?
C81 C82 1.349(9) . ?
C81 H81 0.9500 . ?
C82 C80 1.364(8) 3_766 ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 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
C61 Mn1 C64 98.75(10) . . ?
C61 Mn1 C62 93.19(10) . . ?
C64 Mn1 C62 165.59(10) . . ?
C61 Mn1 C63 168.11(10) . . ?
C64 Mn1 C63 90.03(10) . . ?
C62 Mn1 C63 79.40(11) . . ?
C61 Mn1 Si1 89.32(7) . . ?
C64 Mn1 Si1 81.04(7) . . ?
C62 Mn1 Si1 91.12(8) . . ?
C63 Mn1 Si1 100.03(8) . . ?
C61 Mn1 Si2 80.03(7) . . ?
C64 Mn1 Si2 91.25(7) . . ?
C62 Mn1 Si2 98.78(8) . . ?
C63 Mn1 Si2 91.84(8) . . ?
Si1 Mn1 Si2 165.80(3) . . ?
C5 N1 C11 113.18(17) . . ?
C5 N1 Si1 123.01(15) . . ?
C11 N1 Si1 123.75(15) . . ?
N1 Si1 N2 105.17(9) . . ?
N1 Si1 N4 110.35(9) . . ?
N2 Si1 N4 70.90(8) . . ?
N1 Si1 C3 114.01(8) . . ?
N2 Si1 C3 35.50(8) . . ?
N4 Si1 C3 35.49(8) . . ?
N1 Si1 Mn1 122.27(7) . . ?
N2 Si1 Mn1 119.44(6) . . ?
N4 Si1 Mn1 117.35(6) . . ?
C3 Si1 Mn1 123.67(6) . . ?
C68 Mn2 C69 110.99(18) . . ?
C68 Mn2 C66 113.05(13) . . ?
C69 Mn2 C66 135.81(18) . . ?
C68 Mn2 C65 97.60(11) . . ?
C69 Mn2 C65 84.62(13) . . ?
C66 Mn2 C65 86.20(11) . . ?
C68 Mn2 C67 97.66(11) . . ?
C69 Mn2 C67 88.64(14) . . ?
C66 Mn2 C67 89.10(13) . . ?
C65 Mn2 C67 164.67(11) . . ?
C3 N2 C17 129.42(18) . . ?
C3 N2 Si1 91.16(14) . . ?
C17 N2 Si1 139.42(14) . . ?
N31 Si2 N34 105.45(9) . . ?
N31 Si2 N32 110.11(9) . . ?
N34 Si2 N32 70.91(8) . . ?
N31 Si2 C33 114.55(9) . . ?
N34 Si2 C33 35.63(8) . . ?
N32 Si2 C33 35.44(8) . . ?
N31 Si2 Mn1 123.44(7) . . ?
N34 Si2 Mn1 118.20(6) . . ?
N32 Si2 Mn1 116.76(7) . . ?
C33 Si2 Mn1 121.94(6) . . ?
C6 C5 C10 119.6(2) . . ?
C6 C5 N1 118.9(2) . . ?
C10 C5 N1 121.5(2) . . ?
C3 N4 C27 129.58(18) . . ?
C3 N4 Si1 91.10(13) . . ?
C27 N4 Si1 138.27(15) . . ?
N4 C3 N2 106.56(18) . . ?
N4 C3 C21 126.39(19) . . ?
N2 C3 C21 127.0(2) . . ?
N4 C3 Si1 53.41(10) . . ?
N2 C3 Si1 53.34(11) . . ?
C21 C3 Si1 174.98(16) . . ?
C7 C6 C5 120.3(2) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.1(2) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.6(2) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
N2 C17 C18 106.34(19) . . ?
N2 C17 C19 110.2(2) . . ?
C18 C17 C19 109.6(2) . . ?
N2 C17 C20 111.87(19) . . ?
C18 C17 C20 108.5(3) . . ?
C19 C17 C20 110.3(2) . . ?
C9 C10 C5 119.7(2) . . ?
C9 C10 H10 120.2 . . ?
C5 C10 H10 120.2 . . ?
C12 C11 C16 119.4(2) . . ?
C12 C11 N1 119.9(2) . . ?
C16 C11 N1 120.7(2) . . ?
C13 C12 C11 120.2(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C11 C16 C15 120.0(3) . . ?
C11 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C24 C23 C22 120.1(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C22 C23 119.4(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 H22 120.3 . . ?
C22 C21 C26 120.4(2) . . ?
C22 C21 C3 120.6(2) . . ?
C26 C21 C3 119.0(2) . . ?
N4 C27 C29 110.5(2) . . ?
N4 C27 C30 105.00(18) . . ?
C29 C27 C30 111.5(2) . . ?
N4 C27 C28 112.0(2) . . ?
C29 C27 C28 109.1(2) . . ?
C30 C27 C28 108.8(2) . . ?
C25 C26 C21 119.6(2) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
C24 C25 C26 120.2(3) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 N31 C41 112.65(18) . . ?
C35 N31 Si2 123.20(15) . . ?
C41 N31 Si2 123.17(15) . . ?
C33 N32 C47 131.32(19) . . ?
C33 N32 Si2 90.88(13) . . ?
C47 N32 Si2 136.90(15) . . ?
N32 C33 N34 106.64(18) . . ?
N32 C33 C51 126.5(2) . . ?
N34 C33 C51 126.9(2) . . ?
N32 C33 Si2 53.68(11) . . ?
N34 C33 Si2 53.26(11) . . ?
C51 C33 Si2 174.80(18) . . ?
C33 N34 C57 130.42(19) . . ?
C33 N34 Si2 91.10(14) . . ?
C57 N34 Si2 138.48(14) . . ?
C40 C35 C36 119.9(2) . . ?
C40 C35 N31 118.9(2) . . ?
C36 C35 N31 121.1(2) . . ?
C37 C36 C35 119.9(2) . . ?
C37 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C38 C37 C36 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 C39 120.6(3) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
C35 C40 C39 119.7(2) . . ?
C35 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C46 C41 C42 118.3(2) . . ?
C46 C41 N31 121.9(2) . . ?
C42 C41 N31 119.9(2) . . ?
C43 C42 C41 120.3(3) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 119.6(3) . . ?
C43 C44 H44 120.2 . . ?
C45 C44 H44 120.2 . . ?
C44 C45 C46 120.2(3) . . ?
C44 C45 H45 119.9 . . ?
C46 C45 H45 119.9 . . ?
C41 C46 C45 120.8(2) . . ?
C41 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
N32 C47 C50 110.3(2) . . ?
N32 C47 C48 105.23(18) . . ?
C50 C47 C48 111.1(2) . . ?
N32 C47 C49 112.0(2) . . ?
C50 C47 C49 109.6(2) . . ?
C48 C47 C49 108.7(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 119.9(2) . . ?
C56 C51 C33 120.7(2) . . ?
C52 C51 C33 119.4(2) . . ?
C51 C52 C53 119.3(3) . . ?
C51 C52 H52 120.3 . . ?
C53 C52 H52 120.3 . . ?
C54 C53 C52 120.8(3) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 119.9(3) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C54 C55 C56 120.6(3) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
C51 C56 C55 119.5(3) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
N34 C57 C60 110.73(19) . . ?
N34 C57 C59 110.64(18) . . ?
C60 C57 C59 111.8(2) . . ?
N34 C57 C58 106.38(19) . . ?
C60 C57 C58 109.4(2) . . ?
C59 C57 C58 107.6(2) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O61 C61 Mn1 175.8(2) . . ?
O62 C62 Mn1 172.7(2) . . ?
O63 C63 Mn1 174.0(2) . . ?
O64 C64 Mn1 174.6(2) . . ?
O65 C65 Mn2 177.6(2) . . ?
O66 C66 Mn2 177.4(2) . . ?
O67 C67 Mn2 178.4(2) . . ?
O68 C68 Mn2 178.9(2) . . ?
O69 C69 Mn2 178.1(4) . . ?
C71 C70 C72 118.2(3) . 3_666 ?
C71 C70 C73 119.8(4) . . ?
C72 C70 C73 122.0(4) 3_666 . ?
C71 C70 H70 120.9 . . ?
C72 C70 H70 120.9 3_666 . ?
C73 C70 H70 1.6 . . ?
C70 C71 C72 120.9(3) . . ?
C70 C71 H71 119.6 . . ?
C72 C71 H71 119.6 . . ?
C70 C72 C71 120.9(3) 3_666 . ?
C70 C72 H72 119.5 3_666 . ?
C71 C72 H72 119.5 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C83 C80 C82 117.3(5) . 3_766 ?
C83 C80 C81 121.1(7) . . ?
C82 C80 C81 121.5(6) 3_766 . ?
C83 C80 H80 2.7 . . ?
C82 C80 H80 119.3 3_766 . ?
C81 C80 H80 119.3 . . ?
C82 C81 C80 119.8(6) . . ?
C82 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C81 C82 C80 118.7(5) . 3_766 ?
C81 C82 H82 120.6 . . ?
C80 C82 H82 120.6 3_766 . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        73.43
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.057


data_ReCO
_database_code_depnum_ccdc_archive 'CCDC 886499'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H66 N6 O4 Re Si2, C5 O5 Re, C7 H8'
_chemical_formula_sum            'C70 H74 N6 O9 Re2 Si2'
_chemical_formula_weight         1571.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Re Re -5.2083 5.8923 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   13.3137(3)
_cell_length_b                   24.3365(5)
_cell_length_c                   20.8196(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.9350(10)
_cell_angle_gamma                90.00
_cell_volume                     6709.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144
_exptl_absorpt_coefficient_mu    7.777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4232
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_process_details   
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            212339
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.80
_diffrn_reflns_theta_max         73.46
_reflns_number_total             13369
_reflns_number_gt                13229
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_refinement_gui        'shelXle (Huebschle et al, 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'shelXle (Huebschle et al, 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+77.6845*P+(0.0406P)^2^+1.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         13369
_refine_ls_number_parameters     825
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1415
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.241
_refine_ls_restrained_S_all      1.238
_refine_ls_shift/su_max          0.001
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Re1 Re 0.03653(2) 0.291495(11) 0.712839(13) 0.01883(9) Uani 1 1 d . . .
Si1 Si -0.11844(13) 0.27302(7) 0.63915(8) 0.0189(3) Uani 1 1 d . . .
N1 N -0.2193(4) 0.3184(2) 0.6316(3) 0.0226(11) Uani 1 1 d U . .
Re2 Re 0.36684(2) 0.100361(13) 0.590685(15) 0.02622(9) Uani 1 1 d . . .
Si2 Si 0.20853(13) 0.31675(7) 0.76174(8) 0.0187(3) Uani 1 1 d . . .
N2 N -0.1041(4) 0.2488(2) 0.5565(3) 0.0204(11) Uani 1 1 d U . .
C3 C -0.1352(5) 0.1984(3) 0.5711(3) 0.0211(12) Uani 1 1 d U . .
N4 N -0.1631(4) 0.2011(2) 0.6307(3) 0.0213(11) Uani 1 1 d U . .
C5 C -0.2229(5) 0.3657(3) 0.6735(3) 0.0226(13) Uani 1 1 d U . .
C6 C -0.2878(5) 0.3652(3) 0.7217(3) 0.0255(14) Uani 1 1 d U . .
H6 H -0.3280 0.3336 0.7275 0.031 Uiso 1 1 calc R . .
C7 C -0.2938(6) 0.4106(3) 0.7613(4) 0.0313(15) Uani 1 1 d U . .
H7 H -0.3394 0.4105 0.7935 0.038 Uiso 1 1 calc R . .
C8 C -0.2340(6) 0.4560(3) 0.7543(4) 0.0343(16) Uani 1 1 d U . .
H8 H -0.2369 0.4867 0.7823 0.041 Uiso 1 1 calc R . .
C9 C -0.1701(6) 0.4567(3) 0.7064(4) 0.0314(15) Uani 1 1 d U . .
H9 H -0.1288 0.4879 0.7016 0.038 Uiso 1 1 calc R . .
C10 C -0.1651(5) 0.4119(3) 0.6648(4) 0.0269(14) Uani 1 1 d U . .
H10 H -0.1226 0.4131 0.6309 0.032 Uiso 1 1 calc R . .
C11 C -0.3045(5) 0.3141(3) 0.5832(3) 0.0260(14) Uani 1 1 d U . .
C12 C -0.3327(6) 0.3595(4) 0.5443(4) 0.0370(17) Uani 1 1 d U . .
H12 H -0.2962 0.3930 0.5501 0.044 Uiso 1 1 calc R . .
C13 C -0.4136(6) 0.3558(4) 0.4976(4) 0.0426(19) Uani 1 1 d U . .
H13 H -0.4324 0.3870 0.4716 0.051 Uiso 1 1 calc R . .
C14 C -0.4678(6) 0.3075(4) 0.4876(4) 0.046(2) Uani 1 1 d U . .
H14 H -0.5231 0.3054 0.4550 0.055 Uiso 1 1 calc R . .
C15 C -0.4401(6) 0.2622(4) 0.5260(4) 0.043(2) Uani 1 1 d U . .
H15 H -0.4762 0.2286 0.5196 0.051 Uiso 1 1 calc R . .
C16 C -0.3592(5) 0.2661(3) 0.5741(4) 0.0336(16) Uani 1 1 d U . .
H16 H -0.3415 0.2353 0.6009 0.040 Uiso 1 1 calc R . .
C17 C -0.0758(5) 0.2705(3) 0.4939(3) 0.0240(13) Uani 1 1 d U . .
C18 C -0.0411(9) 0.3291(4) 0.5067(4) 0.053(3) Uani 1 1 d U . .
H18A H -0.0959 0.3504 0.5226 0.080 Uiso 1 1 calc R . .
H18B H -0.0226 0.3456 0.4666 0.080 Uiso 1 1 calc R . .
H18C H 0.0177 0.3293 0.5392 0.080 Uiso 1 1 calc R . .
C19 C -0.1674(6) 0.2696(4) 0.4436(4) 0.0398(19) Uani 1 1 d U . .
H19A H -0.1885 0.2315 0.4351 0.060 Uiso 1 1 calc R . .
H19B H -0.1498 0.2865 0.4036 0.060 Uiso 1 1 calc R . .
H19C H -0.2228 0.2901 0.4598 0.060 Uiso 1 1 calc R . .
C20 C 0.0100(7) 0.2386(4) 0.4702(4) 0.046(2) Uani 1 1 d U . .
H20A H 0.0664 0.2370 0.5043 0.069 Uiso 1 1 calc R . .
H20B H 0.0322 0.2568 0.4321 0.069 Uiso 1 1 calc R . .
H20C H -0.0127 0.2012 0.4587 0.069 Uiso 1 1 calc R . .
C21 C -0.1354(5) 0.1484(3) 0.5297(3) 0.0229(13) Uani 1 1 d U . .
C22 C -0.2215(6) 0.1337(3) 0.4907(4) 0.0304(15) Uani 1 1 d U . .
H22 H -0.2805 0.1558 0.4899 0.036 Uiso 1 1 calc R . .
C23 C -0.2221(7) 0.0871(4) 0.4529(4) 0.043(2) Uani 1 1 d U . .
H23 H -0.2812 0.0771 0.4259 0.051 Uiso 1 1 calc R . .
C24 C -0.1356(7) 0.0549(3) 0.4548(4) 0.0433(19) Uani 1 1 d U . .
H24 H -0.1357 0.0226 0.4291 0.052 Uiso 1 1 calc R . .
C25 C -0.0505(6) 0.0695(3) 0.4934(4) 0.0364(17) Uani 1 1 d U . .
H25 H 0.0084 0.0474 0.4943 0.044 Uiso 1 1 calc R . .
C26 C -0.0495(5) 0.1164(3) 0.5313(4) 0.0284(15) Uani 1 1 d U . .
H26 H 0.0097 0.1264 0.5582 0.034 Uiso 1 1 calc R . .
C27 C -0.1936(6) 0.1564(3) 0.6744(3) 0.0274(14) Uani 1 1 d U . .
C28 C -0.2791(7) 0.1215(3) 0.6407(4) 0.0388(19) Uani 1 1 d U . .
H28A H -0.3062 0.0973 0.6724 0.058 Uiso 1 1 calc R . .
H28B H -0.2530 0.0992 0.6070 0.058 Uiso 1 1 calc R . .
H28C H -0.3329 0.1456 0.6213 0.058 Uiso 1 1 calc R . .
C29 C -0.1031(7) 0.1196(3) 0.6956(4) 0.0364(17) Uani 1 1 d U . .
H29A H -0.0463 0.1424 0.7136 0.055 Uiso 1 1 calc R . .
H29B H -0.0836 0.0992 0.6583 0.055 Uiso 1 1 calc R . .
H29C H -0.1213 0.0938 0.7286 0.055 Uiso 1 1 calc R . .
C30 C -0.2317(6) 0.1861(3) 0.7313(3) 0.0307(16) Uani 1 1 d U . .
H30A H -0.2543 0.1591 0.7617 0.046 Uiso 1 1 calc R . .
H30B H -0.2884 0.2100 0.7158 0.046 Uiso 1 1 calc R . .
H30C H -0.1771 0.2084 0.7532 0.046 Uiso 1 1 calc R . .
N31 N 0.2854(4) 0.2721(2) 0.8086(3) 0.0221(11) Uani 1 1 d U . .
N32 N 0.2901(4) 0.3535(2) 0.7100(3) 0.0210(11) Uani 1 1 d U . .
C33 C 0.2782(5) 0.4007(3) 0.7412(3) 0.0223(13) Uani 1 1 d U . .
N34 N 0.2264(4) 0.3882(2) 0.7911(3) 0.0215(11) Uani 1 1 d U . .
C35 C 0.3923(5) 0.2824(3) 0.8268(3) 0.0241(13) Uani 1 1 d U . .
C36 C 0.4626(6) 0.2430(3) 0.8135(4) 0.0318(15) Uani 1 1 d U . .
H36 H 0.4407 0.2090 0.7945 0.038 Uiso 1 1 calc R . .
C37 C 0.5658(6) 0.2536(4) 0.8280(4) 0.0357(17) Uani 1 1 d U . .
H37 H 0.6141 0.2269 0.8183 0.043 Uiso 1 1 calc R . .
C38 C 0.5973(6) 0.3023(4) 0.8562(4) 0.0335(16) Uani 1 1 d U . .
H38 H 0.6675 0.3096 0.8652 0.040 Uiso 1 1 calc R . .
C39 C 0.5292(6) 0.3402(3) 0.8714(4) 0.0343(16) Uani 1 1 d U . .
H39 H 0.5520 0.3735 0.8916 0.041 Uiso 1 1 calc R . .
C40 C 0.4247(5) 0.3308(3) 0.8575(3) 0.0280(14) Uani 1 1 d U . .
H40 H 0.3772 0.3572 0.8689 0.034 Uiso 1 1 calc R . .
C41 C 0.2565(5) 0.2169(3) 0.8222(3) 0.0241(13) Uani 1 1 d U . .
C42 C 0.2457(6) 0.1769(3) 0.7749(3) 0.0282(15) Uani 1 1 d U . .
H42 H 0.2541 0.1867 0.7316 0.034 Uiso 1 1 calc R . .
C43 C 0.2232(8) 0.1237(3) 0.7887(4) 0.046(2) Uani 1 1 d U . .
H43 H 0.2162 0.0967 0.7555 0.055 Uiso 1 1 calc R . .
C44 C 0.2106(10) 0.1096(4) 0.8530(4) 0.060(3) Uani 1 1 d U . .
H44 H 0.1954 0.0727 0.8635 0.072 Uiso 1 1 calc R . .
C45 C 0.2203(8) 0.1491(4) 0.9006(4) 0.048(2) Uani 1 1 d U . .
H45 H 0.2107 0.1394 0.9437 0.057 Uiso 1 1 calc R . .
C46 C 0.2440(6) 0.2029(3) 0.8861(4) 0.0310(16) Uani 1 1 d U . .
H46 H 0.2515 0.2299 0.9191 0.037 Uiso 1 1 calc R . .
C47 C 0.3503(5) 0.3411(3) 0.6548(3) 0.0230(13) Uani 1 1 d U . .
C48 C 0.3528(6) 0.2787(3) 0.6487(4) 0.0328(16) Uani 1 1 d U . .
H48A H 0.3905 0.2630 0.6873 0.049 Uiso 1 1 calc R . .
H48B H 0.3859 0.2686 0.6105 0.049 Uiso 1 1 calc R . .
H48C H 0.2836 0.2644 0.6443 0.049 Uiso 1 1 calc R . .
C49 C 0.4577(6) 0.3608(4) 0.6687(4) 0.0343(17) Uani 1 1 d U . .
H49A H 0.4842 0.3495 0.7124 0.051 Uiso 1 1 calc R . .
H49B H 0.4595 0.4009 0.6655 0.051 Uiso 1 1 calc R . .
H49C H 0.4992 0.3447 0.6373 0.051 Uiso 1 1 calc R . .
C50 C 0.2993(6) 0.3660(4) 0.5919(4) 0.0362(18) Uani 1 1 d U . .
H50A H 0.2313 0.3506 0.5827 0.054 Uiso 1 1 calc R . .
H50B H 0.3393 0.3573 0.5562 0.054 Uiso 1 1 calc R . .
H50C H 0.2948 0.4060 0.5966 0.054 Uiso 1 1 calc R . .
C51 C 0.3148(6) 0.4564(3) 0.7249(3) 0.0290(15) Uani 1 1 d U . .
C52 C 0.4089(7) 0.4740(3) 0.7522(4) 0.0357(17) Uani 1 1 d U . .
H52 H 0.4497 0.4505 0.7805 0.043 Uiso 1 1 calc R . .
C53 C 0.4436(7) 0.5262(4) 0.7380(4) 0.0424(19) Uani 1 1 d U . .
H53 H 0.5082 0.5380 0.7565 0.051 Uiso 1 1 calc R . .
C54 C 0.3863(8) 0.5604(3) 0.6982(4) 0.046(2) Uani 1 1 d U . .
H54 H 0.4110 0.5958 0.6886 0.055 Uiso 1 1 calc R . .
C55 C 0.2904(8) 0.5435(3) 0.6709(4) 0.045(2) Uani 1 1 d U . .
H55 H 0.2494 0.5677 0.6436 0.054 Uiso 1 1 calc R . .
C56 C 0.2556(7) 0.4908(3) 0.6839(4) 0.0334(16) Uani 1 1 d U . .
H56 H 0.1916 0.4788 0.6647 0.040 Uiso 1 1 calc R . .
C57 C 0.1850(6) 0.4238(3) 0.8403(3) 0.0281(14) Uani 1 1 d U . .
C58 C 0.2631(7) 0.4638(3) 0.8724(4) 0.0406(19) Uani 1 1 d U . .
H58A H 0.2367 0.4808 0.9099 0.061 Uiso 1 1 calc R . .
H58B H 0.2773 0.4924 0.8415 0.061 Uiso 1 1 calc R . .
H58C H 0.3254 0.4438 0.8865 0.061 Uiso 1 1 calc R . .
C59 C 0.0935(7) 0.4556(3) 0.8095(4) 0.0377(18) Uani 1 1 d U . .
H59A H 0.0572 0.4719 0.8434 0.057 Uiso 1 1 calc R . .
H59B H 0.0484 0.4305 0.7834 0.057 Uiso 1 1 calc R . .
H59C H 0.1161 0.4847 0.7818 0.057 Uiso 1 1 calc R . .
C60 C 0.1536(6) 0.3839(3) 0.8916(4) 0.0319(16) Uani 1 1 d U . .
H60A H 0.2131 0.3639 0.9109 0.048 Uiso 1 1 calc R . .
H60B H 0.1040 0.3578 0.8714 0.048 Uiso 1 1 calc R . .
H60C H 0.1236 0.4045 0.9252 0.048 Uiso 1 1 calc R . .
O61 O 0.0725(4) 0.3999(2) 0.6387(2) 0.0285(11) Uani 1 1 d U . .
C61 C 0.0567(5) 0.3593(3) 0.6638(3) 0.0222(13) Uani 1 1 d U . .
O62 O 0.1214(4) 0.2061(2) 0.6212(3) 0.0301(11) Uani 1 1 d U . .
C62 C 0.0943(5) 0.2392(3) 0.6546(3) 0.0224(13) Uani 1 1 d U . .
O63 O 0.0115(4) 0.1993(2) 0.8145(3) 0.0350(12) Uani 1 1 d U . .
C63 C 0.0221(5) 0.2307(3) 0.7758(3) 0.0258(14) Uani 1 1 d U . .
O64 O -0.0861(4) 0.3489(2) 0.8144(2) 0.0344(12) Uani 1 1 d U . .
C64 C -0.0396(5) 0.3316(3) 0.7753(3) 0.0265(14) Uani 1 1 d U . .
O65 O 0.4148(4) -0.0205(2) 0.6333(3) 0.0399(13) Uani 1 1 d U . .
C65 C 0.3981(6) 0.0250(3) 0.6179(4) 0.0297(15) Uani 1 1 d U . .
O66 O 0.1502(4) 0.0761(2) 0.6295(3) 0.0426(14) Uani 1 1 d U . .
C66 C 0.2302(6) 0.0865(3) 0.6148(4) 0.0326(16) Uani 1 1 d U . .
O67 O 0.2834(5) 0.2029(2) 0.5114(3) 0.0446(15) Uani 1 1 d U . .
C67 C 0.3146(6) 0.1655(3) 0.5415(4) 0.0332(16) Uani 1 1 d U . .
O68 O 0.4981(5) 0.1586(2) 0.7011(3) 0.0447(14) Uani 1 1 d U . .
C68 C 0.4476(6) 0.1379(3) 0.6588(4) 0.0307(15) Uani 1 1 d U . .
O69 O 0.5103(11) 0.0755(5) 0.4870(6) 0.129(5) Uani 1 1 d U . .
C69 C 0.4569(10) 0.0850(5) 0.5246(5) 0.066(3) Uani 1 1 d U . .
C70 C 0.4492(15) 0.4985(5) 0.4458(7) 0.095(5) Uani 1 1 d DU . .
H70 H 0.4090 0.4981 0.4054 0.114 Uiso 0.50 1 calc PR A -2
C71 C 0.4024(15) 0.4853(5) 0.4976(10) 0.104(6) Uani 1 1 d U B .
H71 H 0.3335 0.4743 0.4936 0.124 Uiso 1 1 calc R . .
C72 C 0.4572(14) 0.4881(5) 0.5554(9) 0.097(6) Uani 1 1 d U . .
H72 H 0.4290 0.4807 0.5946 0.116 Uiso 1 1 calc R B .
C73 C 0.3902(16) 0.4953(10) 0.3808(12) 0.077(6) Uani 0.50 1 d PDU B -1
H73A H 0.4143 0.5235 0.3525 0.115 Uiso 0.50 1 calc PR B -1
H73B H 0.3184 0.5014 0.3852 0.115 Uiso 0.50 1 calc PR B -1
H73C H 0.3991 0.4589 0.3621 0.115 Uiso 0.50 1 calc PR B -1
C80 C 0.0147(8) 0.5295(4) 0.5591(4) 0.048(2) Uani 1 1 d DU . .
H80 H 0.0239 0.5489 0.5989 0.058 Uiso 0.50 1 calc PR C -3
C81 C 0.0915(8) 0.5219(4) 0.5213(5) 0.053(2) Uani 1 1 d U D .
H81 H 0.1559 0.5372 0.5350 0.063 Uiso 1 1 calc R . .
C82 C 0.0796(8) 0.4932(4) 0.4650(5) 0.050(2) Uani 1 1 d U . .
H82 H 0.1361 0.4882 0.4412 0.060 Uiso 1 1 calc R D .
C83 C 0.0309(16) 0.5622(9) 0.6219(8) 0.051(5) Uani 0.50 1 d PDU D -4
H83A H 0.1035 0.5668 0.6343 0.076 Uiso 0.50 1 calc PR D -4
H83B H 0.0008 0.5423 0.6561 0.076 Uiso 0.50 1 calc PR D -4
H83C H -0.0010 0.5984 0.6157 0.076 Uiso 0.50 1 calc PR D -4

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Re1 0.01777(15) 0.01983(15) 0.01864(14) -0.00074(10) 0.00064(10) -0.00071(10)
Si1 0.0178(8) 0.0197(8) 0.0193(8) -0.0012(6) 0.0020(6) -0.0003(6)
N1 0.020(3) 0.025(3) 0.023(3) -0.003(2) 0.000(2) 0.001(2)
Re2 0.03195(18) 0.02382(16) 0.02240(16) 0.00108(11) 0.00048(12) 0.00283(12)
Si2 0.0179(8) 0.0187(8) 0.0193(8) -0.0006(6) 0.0008(6) -0.0008(6)
N2 0.018(3) 0.022(3) 0.021(3) -0.001(2) 0.000(2) 0.001(2)
C3 0.016(3) 0.022(3) 0.025(3) -0.002(2) -0.001(2) 0.001(2)
N4 0.021(3) 0.019(3) 0.025(3) 0.000(2) 0.004(2) -0.003(2)
C5 0.021(3) 0.022(3) 0.025(3) -0.002(2) -0.001(2) 0.004(2)
C6 0.021(3) 0.027(3) 0.028(3) -0.002(3) 0.002(3) 0.001(3)
C7 0.031(4) 0.035(4) 0.029(4) -0.003(3) 0.006(3) 0.007(3)
C8 0.038(4) 0.028(4) 0.036(4) -0.010(3) -0.003(3) 0.007(3)
C9 0.030(4) 0.023(3) 0.040(4) 0.000(3) -0.003(3) 0.001(3)
C10 0.023(3) 0.025(3) 0.032(4) 0.002(3) 0.000(3) 0.002(3)
C11 0.019(3) 0.035(4) 0.023(3) -0.009(3) 0.002(3) 0.005(3)
C12 0.036(4) 0.042(4) 0.033(4) -0.004(3) 0.000(3) 0.007(3)
C13 0.034(4) 0.064(5) 0.029(4) 0.004(4) -0.002(3) 0.016(4)
C14 0.028(4) 0.076(6) 0.031(4) -0.017(4) -0.007(3) 0.012(4)
C15 0.024(4) 0.058(5) 0.046(5) -0.026(4) 0.001(3) 0.001(4)
C16 0.021(3) 0.037(4) 0.044(4) -0.010(3) 0.003(3) 0.003(3)
C17 0.025(3) 0.029(3) 0.017(3) 0.002(3) 0.001(2) 0.001(3)
C18 0.094(8) 0.038(5) 0.030(4) 0.000(4) 0.018(5) -0.025(5)
C19 0.031(4) 0.065(6) 0.023(4) 0.007(4) 0.002(3) 0.001(4)
C20 0.044(5) 0.061(6) 0.037(4) 0.020(4) 0.021(4) 0.021(4)
C21 0.025(3) 0.021(3) 0.022(3) 0.000(2) 0.001(3) -0.001(3)
C22 0.027(4) 0.031(4) 0.032(4) -0.005(3) -0.002(3) 0.000(3)
C23 0.047(5) 0.036(4) 0.043(5) -0.013(4) -0.007(4) -0.005(4)
C24 0.060(5) 0.030(4) 0.040(4) -0.012(3) 0.006(4) -0.002(4)
C25 0.038(4) 0.027(4) 0.045(5) -0.004(3) 0.007(3) 0.005(3)
C26 0.025(3) 0.026(3) 0.034(4) -0.003(3) 0.000(3) 0.000(3)
C27 0.035(4) 0.024(3) 0.024(3) 0.002(3) 0.003(3) -0.007(3)
C28 0.050(5) 0.031(4) 0.037(4) -0.005(3) 0.011(4) -0.018(4)
C29 0.052(5) 0.025(4) 0.032(4) 0.004(3) 0.004(3) 0.006(3)
C30 0.039(4) 0.030(4) 0.024(3) -0.001(3) 0.009(3) -0.011(3)
N31 0.021(3) 0.021(3) 0.025(3) -0.001(2) 0.001(2) -0.001(2)
N32 0.019(3) 0.022(3) 0.021(3) -0.002(2) 0.000(2) -0.003(2)
C33 0.021(3) 0.024(3) 0.021(3) -0.002(2) -0.003(2) -0.001(2)
N34 0.025(3) 0.019(3) 0.020(3) -0.001(2) 0.001(2) -0.002(2)
C35 0.023(3) 0.029(3) 0.020(3) 0.004(3) 0.000(3) 0.000(3)
C36 0.032(4) 0.034(4) 0.029(4) -0.001(3) 0.000(3) 0.005(3)
C37 0.025(4) 0.047(4) 0.035(4) 0.007(3) 0.006(3) 0.007(3)
C38 0.020(3) 0.053(5) 0.026(4) 0.006(3) -0.005(3) -0.003(3)
C39 0.027(4) 0.042(4) 0.032(4) 0.003(3) -0.006(3) -0.009(3)
C40 0.026(3) 0.030(4) 0.027(3) 0.001(3) -0.004(3) -0.001(3)
C41 0.023(3) 0.021(3) 0.028(3) 0.002(3) 0.001(3) 0.002(3)
C42 0.036(4) 0.026(3) 0.022(3) 0.001(3) 0.000(3) 0.002(3)
C43 0.080(7) 0.025(4) 0.030(4) -0.005(3) -0.003(4) -0.004(4)
C44 0.119(10) 0.025(4) 0.035(4) 0.008(3) -0.003(5) -0.019(5)
C45 0.081(7) 0.037(4) 0.025(4) 0.010(3) 0.003(4) -0.013(4)
C46 0.039(4) 0.030(4) 0.023(3) 0.000(3) -0.003(3) -0.002(3)
C47 0.017(3) 0.031(3) 0.021(3) -0.002(3) 0.005(2) -0.002(3)
C48 0.037(4) 0.033(4) 0.031(4) -0.004(3) 0.014(3) -0.001(3)
C49 0.022(3) 0.047(5) 0.034(4) -0.006(3) 0.005(3) -0.008(3)
C50 0.040(4) 0.048(5) 0.021(3) 0.004(3) 0.007(3) 0.009(4)
C51 0.039(4) 0.024(3) 0.024(3) -0.001(3) 0.006(3) -0.007(3)
C52 0.043(4) 0.034(4) 0.029(4) -0.003(3) 0.001(3) -0.014(3)
C53 0.056(5) 0.038(4) 0.034(4) -0.005(3) 0.009(4) -0.022(4)
C54 0.081(6) 0.028(4) 0.030(4) -0.001(3) 0.011(4) -0.019(4)
C55 0.075(6) 0.026(4) 0.034(4) 0.003(3) 0.004(4) -0.007(4)
C56 0.046(5) 0.027(4) 0.026(4) 0.001(3) 0.002(3) -0.003(3)
C57 0.038(4) 0.022(3) 0.025(3) -0.005(3) 0.007(3) 0.000(3)
C58 0.052(5) 0.032(4) 0.038(4) -0.013(3) 0.008(4) -0.007(4)
C59 0.046(5) 0.029(4) 0.041(4) 0.000(3) 0.014(4) 0.006(3)
C60 0.040(4) 0.030(4) 0.026(4) -0.002(3) 0.006(3) 0.001(3)
O61 0.028(3) 0.025(2) 0.031(3) 0.006(2) 0.000(2) 0.001(2)
C61 0.013(3) 0.028(3) 0.025(3) -0.002(3) -0.002(2) 0.001(2)
O62 0.030(3) 0.028(3) 0.031(3) -0.007(2) 0.000(2) 0.005(2)
C62 0.020(3) 0.023(3) 0.024(3) 0.002(3) -0.003(2) 0.001(2)
O63 0.040(3) 0.039(3) 0.026(3) 0.007(2) 0.002(2) -0.008(2)
C63 0.025(3) 0.027(3) 0.025(3) 0.001(3) 0.001(3) -0.002(3)
O64 0.031(3) 0.048(3) 0.023(2) -0.004(2) 0.002(2) 0.008(2)
C64 0.021(3) 0.030(4) 0.027(3) -0.002(3) -0.002(3) 0.001(3)
O65 0.038(3) 0.029(3) 0.052(3) 0.007(2) 0.000(3) 0.002(2)
C65 0.029(4) 0.027(3) 0.033(4) 0.001(3) -0.001(3) -0.002(3)
O66 0.033(3) 0.041(3) 0.053(4) 0.001(3) 0.001(3) 0.005(2)
C66 0.032(4) 0.025(4) 0.038(4) 0.003(3) -0.007(3) 0.004(3)
O67 0.061(4) 0.036(3) 0.034(3) 0.008(2) -0.005(3) 0.008(3)
C67 0.042(4) 0.028(4) 0.028(4) 0.003(3) -0.005(3) 0.000(3)
O68 0.044(3) 0.037(3) 0.050(4) -0.013(3) -0.008(3) 0.007(3)
C68 0.029(4) 0.026(4) 0.036(4) -0.002(3) -0.001(3) 0.003(3)
O69 0.184(12) 0.117(9) 0.105(8) 0.053(7) 0.106(9) 0.078(9)
C69 0.104(9) 0.061(6) 0.041(5) 0.015(5) 0.044(6) 0.028(6)
C70 0.167(16) 0.036(6) 0.094(9) 0.008(6) 0.076(9) 0.009(8)
C71 0.144(15) 0.048(7) 0.138(11) 0.007(9) 0.105(11) -0.006(8)
C72 0.146(15) 0.046(6) 0.119(10) 0.015(8) 0.108(11) 0.009(8)
C73 0.047(12) 0.051(12) 0.139(16) 0.024(14) 0.041(11) 0.002(10)
C80 0.062(6) 0.045(5) 0.039(5) 0.002(4) 0.009(4) 0.012(4)
C81 0.056(6) 0.057(6) 0.045(5) -0.001(4) 0.009(4) 0.008(5)
C82 0.053(6) 0.052(6) 0.046(5) -0.001(4) 0.011(4) 0.012(4)
C83 0.059(12) 0.059(12) 0.034(8) -0.002(7) 0.003(8) 0.005(9)

_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 C62 1.968(7) . ?
Re1 C61 1.974(7) . ?
Re1 C64 1.986(7) . ?
Re1 C63 2.000(7) . ?
Re1 Si1 2.4816(17) . ?
Re1 Si2 2.4851(17) . ?
Si1 N1 1.732(6) . ?
Si1 N2 1.848(6) . ?
Si1 N4 1.851(6) . ?
Si1 C3 2.300(7) . ?
N1 C11 1.441(8) . ?
N1 C5 1.450(8) . ?
Re2 C68 1.921(8) . ?
Re2 C65 1.952(7) . ?
Re2 C69 1.952(9) . ?
Re2 C66 1.966(8) . ?
Re2 C67 1.975(7) . ?
Si2 N31 1.724(6) . ?
Si2 N32 1.839(6) . ?
Si2 N34 1.850(6) . ?
Si2 C33 2.301(7) . ?
N2 C3 1.339(9) . ?
N2 C17 1.491(8) . ?
C3 N4 1.334(9) . ?
C3 C21 1.491(9) . ?
N4 C27 1.500(8) . ?
C5 C10 1.384(10) . ?
C5 C6 1.390(10) . ?
C6 C7 1.387(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.379(11) . ?
C7 H7 0.9500 . ?
C8 C9 1.376(12) . ?
C8 H8 0.9500 . ?
C9 C10 1.398(10) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.379(11) . ?
C11 C12 1.399(11) . ?
C12 C13 1.377(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.396(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C20 1.507(10) . ?
C17 C18 1.515(11) . ?
C17 C19 1.523(10) . ?
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 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.381(10) . ?
C21 C22 1.382(10) . ?
C22 C23 1.379(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.368(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C30 1.520(10) . ?
C27 C29 1.529(11) . ?
C27 C28 1.531(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N31 C41 1.435(9) . ?
N31 C35 1.456(9) . ?
N32 C33 1.337(9) . ?
N32 C47 1.499(8) . ?
C33 N34 1.339(9) . ?
C33 C51 1.492(9) . ?
N34 C57 1.492(9) . ?
C35 C40 1.386(10) . ?
C35 C36 1.388(10) . ?
C36 C37 1.401(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.370(12) . ?
C37 H37 0.9500 . ?
C38 C39 1.353(12) . ?
C38 H38 0.9500 . ?
C39 C40 1.409(10) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.380(10) . ?
C41 C46 1.400(10) . ?
C42 C43 1.366(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.408(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.387(11) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C49 1.508(9) . ?
C47 C48 1.524(10) . ?
C47 C50 1.536(10) . ?
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 . ?
C51 C56 1.383(11) . ?
C51 C52 1.390(11) . ?
C52 C53 1.394(11) . ?
C52 H52 0.9500 . ?
C53 C54 1.352(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.404(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.399(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.526(11) . ?
C57 C59 1.527(11) . ?
C57 C60 1.533(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
O61 C61 1.147(8) . ?
O62 C62 1.147(8) . ?
O63 C63 1.129(9) . ?
O64 C64 1.152(9) . ?
O65 C65 1.168(9) . ?
O66 C66 1.165(10) . ?
O67 C67 1.158(9) . ?
O68 C68 1.166(9) . ?
O69 C69 1.134(13) . ?
C70 C72 1.29(2) 3_666 ?
C70 C71 1.340(18) . ?
C70 C73 1.496(19) . ?
C70 H70 0.9500 . ?
C71 C72 1.34(3) . ?
C71 H71 0.9500 . ?
C72 C70 1.29(2) 3_666 ?
C72 H72 0.9500 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C80 C81 1.366(14) . ?
C80 C82 1.415(15) 3_566 ?
C80 C83 1.527(18) . ?
C80 H80 0.9500 . ?
C81 C82 1.360(14) . ?
C81 H81 0.9500 . ?
C82 C80 1.415(15) 3_566 ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 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
C62 Re1 C61 98.0(3) . . ?
C62 Re1 C64 168.4(3) . . ?
C61 Re1 C64 91.9(3) . . ?
C62 Re1 C63 89.8(3) . . ?
C61 Re1 C63 170.3(3) . . ?
C64 Re1 C63 81.1(3) . . ?
C62 Re1 Si1 81.67(19) . . ?
C61 Re1 Si1 88.88(18) . . ?
C64 Re1 Si1 92.6(2) . . ?
C63 Re1 Si1 98.1(2) . . ?
C62 Re1 Si2 90.56(19) . . ?
C61 Re1 Si2 80.59(18) . . ?
C64 Re1 Si2 97.0(2) . . ?
C63 Re1 Si2 93.5(2) . . ?
Si1 Re1 Si2 165.95(6) . . ?
N1 Si1 N2 105.8(3) . . ?
N1 Si1 N4 110.8(3) . . ?
N2 Si1 N4 70.9(3) . . ?
N1 Si1 C3 115.0(3) . . ?
N2 Si1 C3 35.6(2) . . ?
N4 Si1 C3 35.4(2) . . ?
N1 Si1 Re1 121.8(2) . . ?
N2 Si1 Re1 118.32(18) . . ?
N4 Si1 Re1 117.92(19) . . ?
C3 Si1 Re1 123.03(17) . . ?
C11 N1 C5 113.9(5) . . ?
C11 N1 Si1 124.3(5) . . ?
C5 N1 Si1 121.7(4) . . ?
C68 Re2 C65 98.4(3) . . ?
C68 Re2 C69 105.9(5) . . ?
C65 Re2 C69 84.1(4) . . ?
C68 Re2 C66 110.8(3) . . ?
C65 Re2 C66 86.5(3) . . ?
C69 Re2 C66 143.1(5) . . ?
C68 Re2 C67 98.1(3) . . ?
C65 Re2 C67 163.4(3) . . ?
C69 Re2 C67 89.8(4) . . ?
C66 Re2 C67 89.1(3) . . ?
N31 Si2 N32 106.6(3) . . ?
N31 Si2 N34 110.9(3) . . ?
N32 Si2 N34 70.9(3) . . ?
N31 Si2 C33 115.9(3) . . ?
N32 Si2 C33 35.5(2) . . ?
N34 Si2 C33 35.6(2) . . ?
N31 Si2 Re1 123.0(2) . . ?
N32 Si2 Re1 117.10(18) . . ?
N34 Si2 Re1 116.73(19) . . ?
C33 Si2 Re1 121.04(18) . . ?
C3 N2 C17 129.5(6) . . ?
C3 N2 Si1 90.9(4) . . ?
C17 N2 Si1 139.5(5) . . ?
N4 C3 N2 106.8(6) . . ?
N4 C3 C21 126.5(6) . . ?
N2 C3 C21 126.7(6) . . ?
N4 C3 Si1 53.6(3) . . ?
N2 C3 Si1 53.5(3) . . ?
C21 C3 Si1 174.2(5) . . ?
C3 N4 C27 130.3(6) . . ?
C3 N4 Si1 91.0(4) . . ?
C27 N4 Si1 137.1(5) . . ?
C10 C5 C6 119.9(6) . . ?
C10 C5 N1 120.8(6) . . ?
C6 C5 N1 119.2(6) . . ?
C7 C6 C5 119.9(7) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C6 120.5(7) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C9 C8 C7 119.5(7) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 120.8(7) . . ?
C8 C9 H9 119.6 . . ?
C10 C9 H9 119.6 . . ?
C5 C10 C9 119.2(7) . . ?
C5 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C16 C11 C12 118.9(7) . . ?
C16 C11 N1 121.6(7) . . ?
C12 C11 N1 119.5(7) . . ?
C13 C12 C11 120.0(8) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 121.4(9) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.5 . . ?
C15 C14 H14 120.5 . . ?
C14 C15 C16 119.8(8) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C11 C16 C15 120.9(8) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
N2 C17 C20 111.9(6) . . ?
N2 C17 C18 106.3(6) . . ?
C20 C17 C18 108.4(8) . . ?
N2 C17 C19 109.8(6) . . ?
C20 C17 C19 110.3(7) . . ?
C18 C17 C19 110.1(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 120.2(7) . . ?
C26 C21 C3 119.6(6) . . ?
C22 C21 C3 120.2(6) . . ?
C23 C22 C21 120.2(7) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 120.2(8) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.4(8) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.4(7) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
N4 C27 C30 105.1(5) . . ?
N4 C27 C29 110.1(6) . . ?
C30 C27 C29 111.7(6) . . ?
N4 C27 C28 111.1(6) . . ?
C30 C27 C28 109.2(6) . . ?
C29 C27 C28 109.5(6) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C41 N31 C35 112.6(5) . . ?
C41 N31 Si2 123.1(5) . . ?
C35 N31 Si2 123.2(5) . . ?
C33 N32 C47 130.3(6) . . ?
C33 N32 Si2 91.5(4) . . ?
C47 N32 Si2 138.2(4) . . ?
N32 C33 N34 106.2(6) . . ?
N32 C33 C51 127.7(6) . . ?
N34 C33 C51 126.1(6) . . ?
N32 C33 Si2 53.0(3) . . ?
N34 C33 Si2 53.5(3) . . ?
C51 C33 Si2 175.1(5) . . ?
C33 N34 C57 131.1(6) . . ?
C33 N34 Si2 90.9(4) . . ?
C57 N34 Si2 136.9(5) . . ?
C40 C35 C36 119.6(7) . . ?
C40 C35 N31 121.0(6) . . ?
C36 C35 N31 119.3(6) . . ?
C35 C36 C37 119.8(7) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C38 C37 C36 120.2(7) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C39 C38 C37 120.4(7) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C38 C39 C40 120.8(7) . . ?
C38 C39 H39 119.6 . . ?
C40 C39 H39 119.6 . . ?
C35 C40 C39 119.1(7) . . ?
C35 C40 H40 120.4 . . ?
C39 C40 H40 120.4 . . ?
C42 C41 C46 119.5(7) . . ?
C42 C41 N31 122.0(6) . . ?
C46 C41 N31 118.4(6) . . ?
C43 C42 C41 121.8(7) . . ?
C43 C42 H42 119.1 . . ?
C41 C42 H42 119.1 . . ?
C42 C43 C44 118.8(8) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
C45 C44 C43 120.1(8) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C44 C45 C46 120.6(8) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 119.2(7) . . ?
C45 C46 H46 120.4 . . ?
C41 C46 H46 120.4 . . ?
N32 C47 C49 111.0(6) . . ?
N32 C47 C48 106.5(5) . . ?
C49 C47 C48 107.7(6) . . ?
N32 C47 C50 110.5(6) . . ?
C49 C47 C50 111.4(6) . . ?
C48 C47 C50 109.5(6) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C56 C51 C52 119.8(7) . . ?
C56 C51 C33 120.9(7) . . ?
C52 C51 C33 119.3(7) . . ?
C51 C52 C53 119.9(8) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.8(9) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.0(8) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 119.7(8) . . ?
C56 C55 H55 120.2 . . ?
C54 C55 H55 120.2 . . ?
C51 C56 C55 119.8(8) . . ?
C51 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
N34 C57 C58 112.8(6) . . ?
N34 C57 C59 110.0(6) . . ?
C58 C57 C59 109.9(6) . . ?
N34 C57 C60 104.8(6) . . ?
C58 C57 C60 108.8(6) . . ?
C59 C57 C60 110.5(6) . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C57 C59 H59A 109.5 . . ?
C57 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C57 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C60 H60A 109.5 . . ?
C57 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C57 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O61 C61 Re1 175.5(6) . . ?
O62 C62 Re1 174.4(6) . . ?
O63 C63 Re1 174.6(7) . . ?
O64 C64 Re1 171.9(7) . . ?
O65 C65 Re2 178.4(7) . . ?
O66 C66 Re2 177.3(7) . . ?
O67 C67 Re2 178.5(7) . . ?
O68 C68 Re2 177.2(7) . . ?
O69 C69 Re2 178.8(12) . . ?
C72 C70 C71 127.4(19) 3_666 . ?
C72 C70 C73 114.4(15) 3_666 . ?
C71 C70 C73 118(2) . . ?
C72 C70 H70 116.3 3_666 . ?
C71 C70 H70 116.3 . . ?
C73 C70 H70 3.5 . . ?
C70 C71 C72 117.0(18) . . ?
C70 C71 H71 121.5 . . ?
C72 C71 H71 121.5 . . ?
C70 C72 C71 115.6(14) 3_666 . ?
C70 C72 H72 122.2 3_666 . ?
C71 C72 H72 122.2 . . ?
C70 C73 H73A 109.5 . . ?
C70 C73 H73B 109.5 . . ?
C70 C73 H73C 109.5 . . ?
C81 C80 C82 115.6(9) . 3_566 ?
C81 C80 C83 121.1(12) . . ?
C82 C80 C83 123.3(12) 3_566 . ?
C81 C80 H80 122.2 . . ?
C82 C80 H80 122.2 3_566 . ?
C83 C80 H80 1.9 . . ?
C82 C81 C80 122.6(11) . . ?
C82 C81 H81 118.7 . . ?
C80 C81 H81 118.7 . . ?
C81 C82 C80 121.8(9) . 3_566 ?
C81 C82 H82 119.1 . . ?
C80 C82 H82 119.1 3_566 . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        73.47
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.139
_refine_diff_density_min         -1.562
_refine_diff_density_rms         0.184