#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:58:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179908 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020445.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7020445
loop_
_publ_author_name
'Azhakar, Ramachandran'
'Roesky, Herbert W.'
'Holstein, Julian J.'
'Dittrich, Birger'
_publ_section_title
;
 The group 7 metal carbonyl complexes from a stable heteroleptic silylene
 PhC(NtBu)2SiNPh2.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12096
_journal_page_last               12100
_journal_paper_doi               10.1039/c2dt31578e
_journal_volume                  41
_journal_year                    2012
_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
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.4950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2094(3)
_cell_length_b                   24.2295(5)
_cell_length_c                   20.6981(5)
_cell_measurement_temperature    100(2)
_cell_volume                     6582.1(3)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2008)'
_computing_data_collection       'Apex2 (Bruker AXS, 2008)'
_computing_molecular_graphics    'shelXle (Huebschle et al, 2011)'
_computing_publication_material  'enCIFer 1.3, CCDC, 2008'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART 6000'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'INCOATEC multilayer optics'
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            157636
_diffrn_reflns_theta_full        73.43
_diffrn_reflns_theta_max         73.43
_diffrn_reflns_theta_min         2.82
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.966
_exptl_absorpt_correction_T_max  0.7537
_exptl_absorpt_correction_T_min  0.6257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS version 2008/2, multi-scan. (G. M. Sheldrick, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     825
_refine_ls_number_reflns         13133
_refine_ls_number_restraints     77
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sinθ/λ)²)]/
[σ²(Fo²)+0.0000+5.8822*P+(0.0561P)²+1.0000sinθ/λ]
where P = 0.33333Fo² + 0.66667Fc²
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                11793
_reflns_number_total             13133
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31578e.txt
_cod_data_source_block           MnCO
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7020445
#BEGIN Tags that were not found in dictionaries:
_computing_refinement_gui        'shelXle (Huebschle et al, 2011)'
#END Tags that were not found in dictionaries
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'
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_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'
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
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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 .
