#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:24:37 +0200 (lun 06 de sep de 2021) $
#$Revision: 268799 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707906.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_7707906
loop_
_publ_author_name
'Weller, Ruth'
'Ruppach, Lutz'
'Shlyaykher, Alena'
'Tambornino, Frank'
'Werncke, C. Gunnar'
_publ_section_title
;
 Homoleptic quasilinear metal(i/ii) silylamides of Cr-Co with phenyl and
 allyl functions - impact of the oxidation state on secondary ligand
 interactions.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10947
_journal_page_last               10963
_journal_paper_doi               10.1039/d1dt01543e
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C40 H56 Mn N2 Si2'
_chemical_formula_sum            'C40 H56 Mn N2 Si2'
_chemical_formula_weight         675.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-06-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-06-13 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                117.392(4)
_cell_angle_beta                 97.873(4)
_cell_angle_gamma                90.877(5)
_cell_formula_units_Z            4
_cell_length_a                   11.5053(6)
_cell_length_b                   19.5096(13)
_cell_length_c                   19.5355(11)
_cell_measurement_reflns_used    10126
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.19
_cell_measurement_theta_min      2.50
_cell_volume                     3841.3(4)
_computing_cell_refinement
;
X-Area Recipe 1.34.0.0 (STOE, 2019)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.77.0.0 (STOE, 2019)
X-Area LANA 1.77.1.0 (STOE, 2019)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'imaging plate area detector'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details
;
 211 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5 mm, multiple pinhole'
_diffrn_radiation_monochromator  'planar graphite'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_unetI/netI     0.1343
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38338
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.089
_diffrn_reflns_theta_min         2.504
_diffrn_source                   'sealed X-ray tube, 12 x 0.4 mm LF focus'
_diffrn_source_target            Mo
_diffrn_source_type              'STOE C-Tech Mo LFF X-Ray Tube'
_exptl_absorpt_coefficient_mu    0.435
_exptl_absorpt_correction_T_max  0.7923
_exptl_absorpt_correction_T_min  0.6371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.199
_exptl_crystal_size_min          0.144
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.857
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     836
_refine_ls_number_reflns         38338
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1521
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0859P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18385
_reflns_number_total             38338
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01543e2.cif
_cod_data_source_block           mnl1
_cod_depositor_comments
'Adding full bibliography for 7707896--7707917.cif.'
_cod_database_code               7707906
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.940
_shelx_estimated_absorpt_t_min   0.841
_exptl_absorpt_special_details
;
The crystal diffracted weakly at angles > 40 Â°2(th) 
and was twinned with the twin law -1 0 0 0 0 -1 0 -1 0 
and thus a rather weak data set was obtained.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7535(8)
 0.2465(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C010(H010), C018(H018), C02G(H02P), C02J(H02Q), C013(H013), C01C(H01),
 C02C(H02), C02D(H10)
3.b Aromatic/amide H refined with riding coordinates:
 C00K(H00K), C00P(H00P), C00R(H00R), C00T(H00T), C011(H011), C014(H014),
 C019(H019), C01A(H01A), C01H(H01H), C01K(H01K), C01R(H01R), C01S(H01S),
 C01U(H01U), C01V(H01V), C01W(H01W), C028(H028), C00D(H00D), C00L(H00L),
 C00M(H00M), C00S(H00S), C00V(H00V), C012(H012), C016(H016), C01B(H01Z),
 C01E(H2), C01F(H3), C01I(H4), C01N(H5), C01O(H6), C020(H020), C027(H027),
 C02H(H11)
3.c Idealised Me refined as rotating group:
 C0AA(H0AA,H0AB,H0AC), C1AA(H1AA,H1AB,H1AC), C01L(H01B,H01C,H01D), C01M(H01E,
 H01F,H01G), C01T(H01I,H01J,H01L), C01Y(H01M,H01N,H01O), C01Z(H01P,H01Q,H01T),
 C021(H02A,H02B,H02C), C025(H02D,H02E,H02F), C02A(H02G,H02H,H02I), C02B(H02J,
 H02K,H02L), C02F(H02M,H02N,H02O), C00U(H00A,H00B,H00C), C017(H01X,H01Y,H),
 C01D(H1,HA,HB), C01P(H7,HC,HD), C01Q(H8,HE,HF), C01X(H9,HG,HH), C022(H02R,H02S,
 H02T), C023(H02U,H02V,H02W), C024(H02X,H02Y,HI), C029(H02Z,HJ,HK), C02I(H12,HL,
 HM), C02K(H13,HN,HO)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.59695(7) 0.18522(5) 0.75114(5) 0.0299(2) Uani 1 1 d . . . . .
Si2 Si 0.80153(12) 0.12273(8) 0.81189(8) 0.0252(3) Uani 1 1 d . . . . .
Si1 Si 0.33661(12) 0.16458(8) 0.68298(8) 0.0262(3) Uani 1 1 d . . . . .
N1 N 0.4568(3) 0.2309(2) 0.7278(2) 0.0252(9) Uani 1 1 d . . . . .
N2 N 0.7663(3) 0.1822(2) 0.7705(2) 0.0232(9) Uani 1 1 d . . . . .
C0AA C 0.9684(5) 0.3771(3) 0.9487(3) 0.0339(14) Uani 1 1 d . . . . .
H0AA H 1.017005 0.335558 0.946668 0.051 Uiso 1 1 calc R U . . .
H0AB H 0.941902 0.402633 0.999527 0.051 Uiso 1 1 calc R U . . .
H0AC H 1.014949 0.415015 0.941413 0.051 Uiso 1 1 calc R U . . .
C1AA C 0.4955(5) 0.3734(4) 0.9522(3) 0.0395(15) Uani 1 1 d . . . . .
H1AA H 0.503156 0.430118 0.976656 0.059 Uiso 1 1 calc R U . . .
H1AB H 0.570346 0.353786 0.936023 0.059 Uiso 1 1 calc R U . . .
H1AC H 0.475310 0.356776 0.989760 0.059 Uiso 1 1 calc R U . . .
C00G C 0.8833(4) 0.1844(3) 0.6752(3) 0.0298(12) Uani 1 1 d . . . . .
C4 C 0.8499(4) 0.2210(3) 0.7504(3) 0.0228(11) Uani 1 1 d . . . . .
C00K C 0.6044(4) 0.1799(3) 0.8919(3) 0.0248(11) Uani 1 1 d . . . . .
H00K H 0.642166 0.229685 0.907560 0.030 Uiso 1 1 calc R U . . .
C2 C 0.6584(4) 0.1141(3) 0.8454(3) 0.0274(11) Uani 1 1 d . . . . .
C00P C 0.9611(4) 0.2250(3) 0.6541(3) 0.0317(12) Uani 1 1 d . . . . .
H00P H 0.982186 0.200798 0.603411 0.038 Uiso 1 1 calc R U . . .
C00R C 0.4879(4) 0.4169(3) 0.7188(3) 0.0350(13) Uani 1 1 d . . . . .
H00R H 0.507167 0.435280 0.683933 0.042 Uiso 1 1 calc R U . . .
C00T C 0.4340(4) 0.4429(3) 0.8409(3) 0.0317(12) Uani 1 1 d . . . . .
H00T H 0.417148 0.479453 0.890413 0.038 Uiso 1 1 calc R U . . .
C00Y C 0.8961(4) 0.2978(3) 0.8029(3) 0.0228(11) Uani 1 1 d . . . . .
C00Z C 0.4294(4) 0.3650(3) 0.8218(3) 0.0285(12) Uani 1 1 d . . . . .
C010 C 0.5232(4) 0.2855(3) 0.6188(3) 0.0330(13) Uani 1 1 d . . . . .
H010 H 0.507804 0.230840 0.608758 0.040 Uiso 1 1 calc R U . . .
C011 C 0.5496(5) -0.0173(3) 0.5904(3) 0.0373(13) Uani 1 1 d . . . . .
H011 H 0.616085 -0.026706 0.564362 0.045 Uiso 1 1 calc R U . . .
C014 C 1.0071(4) 0.2998(3) 0.7065(3) 0.0340(13) Uani 1 1 d . . . . .
H014 H 1.060754 0.326527 0.692241 0.041 Uiso 1 1 calc R U . . .
C1 C 0.4034(4) 0.0697(3) 0.6531(3) 0.0257(11) Uani 1 1 d . . . . .
C018 C 0.8352(4) 0.1029(3) 0.6153(3) 0.0344(13) Uani 1 1 d . . . . .
H018 H 0.784471 0.082254 0.640489 0.041 Uiso 1 1 calc R U . . .
C019 C 0.3599(4) 0.0111(3) 0.6694(3) 0.0293(12) Uani 1 1 d . . . . .
H019 H 0.295806 0.020397 0.697511 0.035 Uiso 1 1 calc R U . . .
C01A C 0.5029(5) -0.0726(3) 0.6063(3) 0.0382(14) Uani 1 1 d . . . . .
H01A H 0.535976 -0.120901 0.590195 0.046 Uiso 1 1 calc R U . . .
C01G C 0.4866(4) 0.3379(3) 0.6955(3) 0.0285(12) Uani 1 1 d . . . . .
C01H C 0.4989(4) 0.1749(3) 0.9155(3) 0.0325(13) Uani 1 1 d . . . . .
H01H H 0.464211 0.220768 0.946315 0.039 Uiso 1 1 calc R U . . .
C01K C 0.5986(4) 0.0424(3) 0.8246(3) 0.0289(12) Uani 1 1 d . . . . .
H01K H 0.631972 -0.003816 0.793231 0.035 Uiso 1 1 calc R U . . .
C01L C 0.8359(5) 0.0225(3) 0.7452(3) 0.0387(14) Uani 1 1 d . . . . .
H01B H 0.766795 -0.005117 0.705302 0.058 Uiso 1 1 calc R U . . .
H01C H 0.856410 -0.005284 0.775511 0.058 Uiso 1 1 calc R U . . .
H01D H 0.902355 0.025371 0.719932 0.058 Uiso 1 1 calc R U . . .
C01M C 0.2584(5) 0.1672(3) 0.5939(3) 0.0349(13) Uani 1 1 d . . . . .
H01E H 0.232170 0.218989 0.608371 0.052 Uiso 1 1 calc R U . . .
H01F H 0.189943 0.128758 0.570839 0.052 Uiso 1 1 calc R U . . .
H01G H 0.312090 0.155364 0.555826 0.052 Uiso 1 1 calc R U . . .
C01R C 0.4930(5) 0.0370(3) 0.8481(3) 0.0375(14) Uani 1 1 d . . . . .
H01R H 0.454329 -0.012555 0.832299 0.045 Uiso 1 1 calc R U . . .
C01S C 0.4429(4) 0.1025(3) 0.8942(3) 0.0343(13) Uani 1 1 d . . . . .
H01S H 0.370991 0.098604 0.911444 0.041 Uiso 1 1 calc R U . . .
C01T C 0.6568(5) 0.3012(4) 0.6233(4) 0.0489(16) Uani 1 1 d . . . . .
H01I H 0.674670 0.355321 0.635528 0.073 Uiso 1 1 calc R U . . .
H01J H 0.680136 0.266844 0.572929 0.073 Uiso 1 1 calc R U . . .
H01L H 0.700426 0.291505 0.664246 0.073 Uiso 1 1 calc R U . . .
C01U C 0.4627(4) 0.4689(3) 0.7895(3) 0.0361(13) Uani 1 1 d . . . . .
H01U H 0.464685 0.522541 0.803664 0.043 Uiso 1 1 calc R U . . .
C01V C 0.4992(4) 0.0521(3) 0.6126(3) 0.0306(13) Uani 1 1 d . . . . .
H01V H 0.530762 0.089277 0.599854 0.037 Uiso 1 1 calc R U . . .
C01W C 0.4080(5) -0.0581(3) 0.6455(3) 0.0363(13) Uani 1 1 d . . . . .
H01W H 0.375691 -0.096712 0.656028 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.4557(6) 0.2933(3) 0.5506(3) 0.0492(16) Uani 1 1 d . . . . .
H01M H 0.371110 0.282483 0.547395 0.074 Uiso 1 1 calc R U . . .
H01N H 0.481106 0.256302 0.501948 0.074 Uiso 1 1 calc R U . . .
H01O H 0.471319 0.346128 0.558342 0.074 Uiso 1 1 calc R U . . .
C01Z C 0.9273(4) 0.1644(3) 0.8952(3) 0.0348(13) Uani 1 1 d . . . . .
H01P H 0.996966 0.175965 0.877339 0.052 Uiso 1 1 calc R U . . .
H01Q H 0.944553 0.126799 0.914651 0.052 Uiso 1 1 calc R U . . .
H01T H 0.906091 0.212125 0.937311 0.052 Uiso 1 1 calc R U . . .
C021 C 0.2250(4) 0.1687(3) 0.7452(3) 0.0350(14) Uani 1 1 d . . . . .
H02A H 0.262446 0.162045 0.789615 0.053 Uiso 1 1 calc R U . . .
H02B H 0.161749 0.127254 0.714215 0.053 Uiso 1 1 calc R U . . .
H02C H 0.191958 0.219049 0.764354 0.053 Uiso 1 1 calc R U . . .
C025 C 0.2801(5) 0.3676(4) 0.9060(3) 0.0453(15) Uani 1 1 d . . . . .
H02D H 0.260077 0.346409 0.940120 0.068 Uiso 1 1 calc R U . . .
H02E H 0.219018 0.348753 0.859630 0.068 Uiso 1 1 calc R U . . .
H02F H 0.285099 0.424305 0.934266 0.068 Uiso 1 1 calc R U . . .
C3 C 0.4565(4) 0.3111(3) 0.7483(3) 0.0251(12) Uani 1 1 d . . . . .
C028 C 0.9749(4) 0.3353(3) 0.7795(3) 0.0304(13) Uani 1 1 d . . . . .
H028 H 1.007002 0.386716 0.815100 0.036 Uiso 1 1 calc R U . . .
C02A C 0.7583(5) 0.1019(4) 0.5446(3) 0.0510(17) Uani 1 1 d . . . . .
H02G H 0.691451 0.132518 0.561496 0.077 Uiso 1 1 calc R U . . .
H02H H 0.729124 0.048295 0.506911 0.077 Uiso 1 1 calc R U . . .
H02I H 0.804947 0.124045 0.520051 0.077 Uiso 1 1 calc R U . . .
C02B C 0.7825(5) 0.4058(3) 0.8860(3) 0.0418(14) Uani 1 1 d . . . . .
H02J H 0.753441 0.429871 0.936080 0.063 Uiso 1 1 calc R U . . .
H02K H 0.715639 0.382801 0.843239 0.063 Uiso 1 1 calc R U . . .
H02L H 0.828018 0.445163 0.880281 0.063 Uiso 1 1 calc R U . . .
C02F C 0.9337(5) 0.0484(3) 0.5885(4) 0.0545(19) Uani 1 1 d . . . . .
H02M H 0.979065 0.063402 0.557848 0.082 Uiso 1 1 calc R U . . .
H02N H 0.898650 -0.005091 0.556344 0.082 Uiso 1 1 calc R U . . .
H02O H 0.985994 0.052147 0.634400 0.082 Uiso 1 1 calc R U . . .
C02G C 0.3988(4) 0.3414(3) 0.8809(3) 0.0291(13) Uani 1 1 d . . . . .
H02P H 0.393697 0.283548 0.856438 0.035 Uiso 1 1 calc R U . . .
C02J C 0.8612(4) 0.3426(3) 0.8837(3) 0.0260(12) Uani 1 1 d . . . . .
H02Q H 0.814259 0.305387 0.893457 0.031 Uiso 1 1 calc R U . . .
Mn2 Mn 0.98089(7) 0.31548(5) 0.24723(5) 0.0321(2) Uani 1 1 d . . . . .
Si4 Si 1.15452(12) 0.37799(9) 0.18440(9) 0.0286(3) Uani 1 1 d . . . . .
Si3 Si 0.75559(13) 0.32883(9) 0.31485(8) 0.0265(3) Uani 1 1 d . . . . .
N3 N 0.8552(3) 0.2662(2) 0.2706(2) 0.0241(9) Uani 1 1 d . . . . .
N4 N 1.1421(3) 0.3216(2) 0.2290(2) 0.0262(10) Uani 1 1 d . . . . .
C00D C 0.9173(4) 0.3203(3) 0.1074(3) 0.0286(12) Uani 1 1 d . . . . .
H00D H 0.946213 0.270780 0.091198 0.034 Uiso 1 1 calc R U . . .
C00E C 1.3039(4) 0.3226(3) 0.3246(3) 0.0233(11) Uani 1 1 d . . . . .
C00H C 1.2517(4) 0.2061(3) 0.2006(3) 0.0279(12) Uani 1 1 d . . . . .
C6 C 0.9941(4) 0.3871(3) 0.1549(3) 0.0226(11) Uani 1 1 d . . . . .
C00L C 0.9517(5) 0.4453(3) 0.3863(3) 0.0321(13) Uani 1 1 d . . . . .
H00L H 0.990268 0.407847 0.397109 0.039 Uiso 1 1 calc R U . . .
C00M C 0.7856(4) 0.0512(3) 0.1561(3) 0.0328(13) Uani 1 1 d . . . . .
H00M H 0.746890 0.013713 0.106053 0.039 Uiso 1 1 calc R U . . .
C8 C 1.2343(4) 0.2842(3) 0.2513(3) 0.0222(11) Uani 1 1 d . . . . .
C00Q C 0.7864(4) 0.1295(3) 0.1756(3) 0.0252(11) Uani 1 1 d . . . . .
C00S C 0.8966(4) 0.0812(3) 0.2793(3) 0.0260(11) Uani 1 1 d . . . . .
H00S H 0.934022 0.064498 0.314759 0.031 Uiso 1 1 calc R U . . .
C00U C 0.7190(4) 0.3247(3) 0.4032(3) 0.0314(12) Uani 1 1 d . . . . .
H00A H 0.686978 0.272038 0.388516 0.047 Uiso 1 1 calc R U . . .
H00B H 0.660314 0.361167 0.425320 0.047 Uiso 1 1 calc R U . . .
H00C H 0.790418 0.338629 0.442199 0.047 Uiso 1 1 calc R U . . .
C00V C 1.3908(4) 0.2835(3) 0.3475(3) 0.0291(12) Uani 1 1 d . . . . .
H00V H 1.437994 0.309302 0.397742 0.035 Uiso 1 1 calc R U . . .
C5 C 0.8349(4) 0.4268(3) 0.3462(3) 0.0271(11) Uani 1 1 d . . . . .
C00X C 0.9015(4) 0.1595(3) 0.3017(3) 0.0233(11) Uani 1 1 d . . . . .
C012 C 1.0121(5) 0.5172(3) 0.4104(3) 0.0363(13) Uani 1 1 d . . . . .
H012 H 1.091445 0.527561 0.436226 0.044 Uiso 1 1 calc R U . . .
C013 C 0.9759(4) 0.2147(3) 0.3802(3) 0.0281(12) Uani 1 1 d . . . . .
H013 H 0.963631 0.269039 0.390728 0.034 Uiso 1 1 calc R U . . .
C016 C 0.9466(4) 0.4580(3) 0.1794(3) 0.0286(12) Uani 1 1 d . . . . .
H016 H 0.995845 0.504048 0.213400 0.034 Uiso 1 1 calc R U . . .
C017 C 1.4038(5) 0.4590(3) 0.4015(3) 0.0402(15) Uani 1 1 d . . . . .
H01X H 1.389302 0.512917 0.434353 0.060 Uiso 1 1 calc R U . . .
H01Y H 1.425029 0.453593 0.352410 0.060 Uiso 1 1 calc R U . . .
H H 1.468548 0.444437 0.428938 0.060 Uiso 1 1 calc R U . . .
C01B C 0.7839(5) 0.4847(3) 0.3345(3) 0.0319(12) Uani 1 1 d . . . . .
H01Z H 0.705029 0.474957 0.307998 0.038 Uiso 1 1 calc R U . . .
C01C C 1.2924(4) 0.4060(3) 0.3838(3) 0.0296(12) Uani 1 1 d . . . . .
H01 H 1.227067 0.425226 0.359797 0.035 Uiso 1 1 calc R U . . .
C01D C 1.1069(5) 0.2032(4) 0.3772(3) 0.0421(14) Uani 1 1 d . . . . .
H1 H 1.121545 0.151140 0.369960 0.063 Uiso 1 1 calc R U . . .
HA H 1.153982 0.241938 0.426215 0.063 Uiso 1 1 calc R U . . .
HB H 1.129083 0.209291 0.333466 0.063 Uiso 1 1 calc R U . . .
C01E C 0.9580(5) 0.5728(3) 0.3971(3) 0.0353(13) Uani 1 1 d . . . . .
H2 H 0.999091 0.621797 0.413370 0.042 Uiso 1 1 calc R U . . .
C01F C 0.8394(4) 0.0265(3) 0.2074(3) 0.0286(12) Uani 1 1 d . . . . .
H3 H 0.837063 -0.027084 0.193395 0.034 Uiso 1 1 calc R U . . .
C01I C 0.8430(5) 0.5566(3) 0.3598(3) 0.0427(15) Uani 1 1 d . . . . .
H4 H 0.803702 0.595180 0.351412 0.051 Uiso 1 1 calc R U . . .
C01N C 0.8291(5) 0.4635(3) 0.1558(3) 0.0345(13) Uani 1 1 d . . . . .
H5 H 0.799623 0.512951 0.172707 0.041 Uiso 1 1 calc R U . . .
C01O C 1.4074(4) 0.2073(3) 0.2968(3) 0.0331(13) Uani 1 1 d . . . . .
H6 H 1.466118 0.181118 0.312010 0.040 Uiso 1 1 calc R U . . .
C01P C 1.2262(5) 0.4775(3) 0.2468(4) 0.0477(16) Uani 1 1 d . . . . .
H7 H 1.190732 0.502343 0.294327 0.072 Uiso 1 1 calc R U . . .
HC H 1.215139 0.507583 0.218092 0.072 Uiso 1 1 calc R U . . .
HD H 1.310569 0.475109 0.260835 0.072 Uiso 1 1 calc R U . . .
C01Q C 1.1008(5) 0.0923(3) 0.1187(3) 0.0405(14) Uani 1 1 d . . . . .
H8 H 1.048687 0.065621 0.068202 0.061 Uiso 1 1 calc R U . . .
HE H 1.053289 0.112206 0.160809 0.061 Uiso 1 1 calc R U . . .
HF H 1.152959 0.055776 0.125377 0.061 Uiso 1 1 calc R U . . .
C01X C 0.9411(5) 0.2038(3) 0.4475(3) 0.0396(14) Uani 1 1 d . . . . .
H9 H 0.855863 0.206167 0.446439 0.059 Uiso 1 1 calc R U . . .
HG H 0.982571 0.244927 0.497227 0.059 Uiso 1 1 calc R U . . .
HH H 0.962401 0.153241 0.441929 0.059 Uiso 1 1 calc R U . . .
C020 C 0.7550(5) 0.3970(3) 0.1076(3) 0.0325(12) Uani 1 1 d . . . . .
H020 H 0.674722 0.400667 0.091340 0.039 Uiso 1 1 calc R U . . .
C022 C 0.6144(4) 0.3222(3) 0.2507(3) 0.0334(13) Uani 1 1 d . . . . .
H02R H 0.631959 0.325981 0.204772 0.050 Uiso 1 1 calc R U . . .
H02S H 0.567955 0.364756 0.279920 0.050 Uiso 1 1 calc R U . . .
H02T H 0.569375 0.272559 0.233845 0.050 Uiso 1 1 calc R U . . .
C023 C 1.2285(5) 0.3343(4) 0.0966(4) 0.0482(17) Uani 1 1 d . . . . .
H02U H 1.309845 0.326395 0.111928 0.072 Uiso 1 1 calc R U . . .
H02V H 1.228491 0.369222 0.073128 0.072 Uiso 1 1 calc R U . . .
H02W H 1.186010 0.284390 0.058480 0.072 Uiso 1 1 calc R U . . .
C024 C 1.2592(5) 0.4126(4) 0.4592(3) 0.0459(15) Uani 1 1 d . . . . .
H02X H 1.186927 0.379156 0.447184 0.069 Uiso 1 1 calc R U . . .
H02Y H 1.246047 0.466477 0.493398 0.069 Uiso 1 1 calc R U . . .
HI H 1.323103 0.396406 0.485638 0.069 Uiso 1 1 calc R U . . .
C027 C 0.7984(5) 0.3253(3) 0.0834(3) 0.0351(13) Uani 1 1 d . . . . .
H027 H 0.747905 0.279494 0.050606 0.042 Uiso 1 1 calc R U . . .
C029 C 0.5965(4) 0.1227(3) 0.0907(3) 0.0388(14) Uani 1 1 d . . . . .
H02Z H 0.559018 0.144332 0.057669 0.058 Uiso 1 1 calc R U . . .
HJ H 0.558970 0.139791 0.137399 0.058 Uiso 1 1 calc R U . . .
HK H 0.587427 0.066012 0.061502 0.058 Uiso 1 1 calc R U . . .
C02C C 0.7276(4) 0.1510(3) 0.1152(3) 0.0262(12) Uani 1 1 d . . . . .
H02 H 0.734153 0.208837 0.139333 0.031 Uiso 1 1 calc R U . . .
C02D C 1.1749(5) 0.1598(3) 0.1216(3) 0.0339(13) Uani 1 1 d . . . . .
H10 H 1.119492 0.195199 0.113242 0.041 Uiso 1 1 calc R U . . .
C7 C 0.8465(4) 0.1855(3) 0.2498(3) 0.0245(12) Uani 1 1 d . . . . .
C02H C 1.3384(5) 0.1702(3) 0.2245(3) 0.0310(13) Uani 1 1 d . . . . .
H11 H 1.350718 0.118314 0.190005 0.037 Uiso 1 1 calc R U . . .
C02I C 0.7885(5) 0.1205(3) 0.0430(3) 0.0365(14) Uani 1 1 d . . . . .
H12 H 0.780507 0.063716 0.016838 0.055 Uiso 1 1 calc R U . . .
HL H 0.872147 0.139291 0.059006 0.055 Uiso 1 1 calc R U . . .
HM H 0.751653 0.139026 0.007065 0.055 Uiso 1 1 calc R U . . .
C02K C 1.2477(5) 0.1287(4) 0.0538(4) 0.0477(17) Uani 1 1 d . . . . .
H13 H 1.300313 0.091890 0.059267 0.072 Uiso 1 1 calc R U . . .
HN H 1.294472 0.172043 0.055564 0.072 Uiso 1 1 calc R U . . .
HO H 1.194189 0.102596 0.003828 0.072 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Mn1 N1 152.29(17) . . ?
N2 Si2 C2 100.5(2) . . ?
N2 Si2 C01L 116.9(2) . . ?
N2 Si2 C01Z 113.8(2) . . ?
C01L Si2 C2 107.5(2) . . ?
C01L Si2 C01Z 106.2(3) . . ?
C01Z Si2 C2 111.8(2) . . ?
N1 Si1 C1 102.8(2) . . ?
N1 Si1 C01M 112.6(2) . . ?
N1 Si1 C021 116.4(2) . . ?
C01M Si1 C1 109.2(2) . . ?
C021 Si1 C1 107.6(2) . . ?
C021 Si1 C01M 107.9(2) . . ?
Si1 N1 Mn1 112.3(2) . . ?
C3 N1 Mn1 122.8(3) . . ?
C3 N1 Si1 124.9(3) . . ?
Si2 N2 Mn1 110.9(2) . . ?
C4 N2 Mn1 124.8(3) . . ?
C4 N2 Si2 124.3(3) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C02J C0AA H0AA 109.5 . . ?
C02J C0AA H0AB 109.5 . . ?
C02J C0AA H0AC 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
C02G C1AA H1AA 109.5 . . ?
C02G C1AA H1AB 109.5 . . ?
C02G C1AA H1AC 109.5 . . ?
C4 C00G C018 122.0(4) . . ?
C00P C00G C4 119.7(5) . . ?
C00P C00G C018 118.2(4) . . ?
N2 C4 C00G 120.1(5) . . ?
C00Y C4 N2 120.8(4) . . ?
C00Y C4 C00G 119.0(4) . . ?
C2 C00K H00K 118.9 . . ?
C01H C00K H00K 118.9 . . ?
C01H C00K C2 122.3(5) . . ?
C00K C2 Si2 121.3(4) . . ?
C01K C2 Si2 122.6(4) . . ?
C01K C2 C00K 116.1(4) . . ?
C00G C00P H00P 119.7 . . ?
C014 C00P C00G 120.6(5) . . ?
C014 C00P H00P 119.7 . . ?
C01G C00R H00R 118.8 . . ?
C01U C00R H00R 118.8 . . ?
C01U C00R C01G 122.4(5) . . ?
C00Z C00T H00T 119.2 . . ?
C00Z C00T C01U 121.7(5) . . ?
C01U C00T H00T 119.2 . . ?
C4 C00Y C02J 122.4(4) . . ?
C028 C00Y C4 119.0(4) . . ?
C028 C00Y C02J 118.5(5) . . ?
C00T C00Z C3 118.7(5) . . ?
C00T C00Z C02G 118.5(5) . . ?
C3 C00Z C02G 122.7(5) . . ?
C01G C010 H010 107.9 . . ?
C01G C010 C01T 109.9(5) . . ?
C01G C010 C01Y 113.2(5) . . ?
C01T C010 H010 107.9 . . ?
C01Y C010 H010 107.9 . . ?
C01Y C010 C01T 109.7(4) . . ?
C01A C011 H011 120.2 . . ?
C01A C011 C01V 119.5(5) . . ?
C01V C011 H011 120.2 . . ?
C00P C014 H014 120.2 . . ?
C028 C014 C00P 119.7(5) . . ?
C028 C014 H014 120.2 . . ?
C019 C1 Si1 122.5(4) . . ?
C01V C1 Si1 121.8(4) . . ?
C01V C1 C019 115.8(5) . . ?
C00G C018 H018 107.6 . . ?
C00G C018 C02A 111.6(5) . . ?
C00G C018 C02F 112.3(4) . . ?
C02A C018 H018 107.6 . . ?
C02A C018 C02F 109.9(5) . . ?
C02F C018 H018 107.6 . . ?
C1 C019 H019 119.2 . . ?
C01W C019 C1 121.5(5) . . ?
C01W C019 H019 119.2 . . ?
C011 C01A H01A 120.0 . . ?
C011 C01A C01W 120.0(5) . . ?
C01W C01A H01A 120.0 . . ?
C00R C01G C010 118.8(5) . . ?
C00R C01G C3 118.1(5) . . ?
C3 C01G C010 123.0(5) . . ?
C00K C01H H01H 120.1 . . ?
C00K C01H C01S 119.8(5) . . ?
C01S C01H H01H 120.1 . . ?
C2 C01K H01K 119.0 . . ?
C01R C01K C2 121.9(5) . . ?
C01R C01K H01K 119.0 . . ?
Si2 C01L H01B 109.5 . . ?
Si2 C01L H01C 109.5 . . ?
Si2 C01L H01D 109.5 . . ?
H01B C01L H01C 109.5 . . ?
H01B C01L H01D 109.5 . . ?
H01C C01L H01D 109.5 . . ?
Si1 C01M H01E 109.5 . . ?
Si1 C01M H01F 109.5 . . ?
Si1 C01M H01G 109.5 . . ?
H01E C01M H01F 109.5 . . ?
H01E C01M H01G 109.5 . . ?
H01F C01M H01G 109.5 . . ?
C01K C01R H01R 119.7 . . ?
C01S C01R C01K 120.6(5) . . ?
C01S C01R H01R 119.7 . . ?
C01H C01S H01S 120.4 . . ?
C01R C01S C01H 119.2(5) . . ?
C01R C01S H01S 120.4 . . ?
C010 C01T H01I 109.5 . . ?
C010 C01T H01J 109.5 . . ?
C010 C01T H01L 109.5 . . ?
H01I C01T H01J 109.5 . . ?
H01I C01T H01L 109.5 . . ?
H01J C01T H01L 109.5 . . ?
C00R C01U C00T 119.4(5) . . ?
C00R C01U H01U 120.3 . . ?
C00T C01U H01U 120.3 . . ?
C011 C01V C1 122.5(5) . . ?
C011 C01V H01V 118.8 . . ?
C1 C01V H01V 118.8 . . ?
C019 C01W C01A 120.7(5) . . ?
C019 C01W H01W 119.7 . . ?
C01A C01W H01W 119.7 . . ?
C010 C01Y H01M 109.5 . . ?
C010 C01Y H01N 109.5 . . ?
C010 C01Y H01O 109.5 . . ?
H01M C01Y H01N 109.5 . . ?
H01M C01Y H01O 109.5 . . ?
H01N C01Y H01O 109.5 . . ?
Si2 C01Z H01P 109.5 . . ?
Si2 C01Z H01Q 109.5 . . ?
Si2 C01Z H01T 109.5 . . ?
H01P C01Z H01Q 109.5 . . ?
H01P C01Z H01T 109.5 . . ?
H01Q C01Z H01T 109.5 . . ?
Si1 C021 H02A 109.5 . . ?
Si1 C021 H02B 109.5 . . ?
Si1 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
C02G C025 H02D 109.5 . . ?
C02G C025 H02E 109.5 . . ?
C02G C025 H02F 109.5 . . ?
N1 C3 C01G 120.1(4) . . ?
C00Z C3 N1 120.3(4) . . ?
C00Z C3 C01G 119.6(5) . . ?
C00Y C028 H028 119.0 . . ?
C014 C028 C00Y 121.9(5) . . ?
C014 C028 H028 119.0 . . ?
C018 C02A H02G 109.5 . . ?
C018 C02A H02H 109.5 . . ?
C018 C02A H02I 109.5 . . ?
H02G C02A H02H 109.5 . . ?
H02G C02A H02I 109.5 . . ?
H02H C02A H02I 109.5 . . ?
H02J C02B H02K 109.5 . . ?
H02J C02B H02L 109.5 . . ?
H02K C02B H02L 109.5 . . ?
C02J C02B H02J 109.5 . . ?
C02J C02B H02K 109.5 . . ?
C02J C02B H02L 109.5 . . ?
C018 C02F H02M 109.5 . . ?
C018 C02F H02N 109.5 . . ?
C018 C02F H02O 109.5 . . ?
H02M C02F H02N 109.5 . . ?
H02M C02F H02O 109.5 . . ?
H02N C02F H02O 109.5 . . ?
C1AA C02G C025 110.0(5) . . ?
C1AA C02G H02P 108.0 . . ?
C00Z C02G C1AA 110.3(4) . . ?
C00Z C02G C025 112.4(5) . . ?
C00Z C02G H02P 108.0 . . ?
C025 C02G H02P 108.0 . . ?
C0AA C02J H02Q 107.7 . . ?
C00Y C02J C0AA 112.3(4) . . ?
C00Y C02J H02Q 107.7 . . ?
C02B C02J C0AA 110.8(4) . . ?
C02B C02J C00Y 110.5(4) . . ?
C02B C02J H02Q 107.7 . . ?
N3 Mn2 N4 150.77(18) . . ?
N4 Si4 C6 101.1(2) . . ?
N4 Si4 C01P 116.5(2) . . ?
N4 Si4 C023 114.8(2) . . ?
C01P Si4 C6 107.2(2) . . ?
C01P Si4 C023 106.8(3) . . ?
C023 Si4 C6 110.1(2) . . ?
N3 Si3 C00U 113.5(2) . . ?
N3 Si3 C5 102.9(2) . . ?
N3 Si3 C022 116.0(2) . . ?
C00U Si3 C5 108.9(2) . . ?
C00U Si3 C022 108.4(2) . . ?
C022 Si3 C5 106.6(2) . . ?
Si3 N3 Mn2 112.3(2) . . ?
C7 N3 Mn2 123.0(3) . . ?
C7 N3 Si3 124.6(3) . . ?
Si4 N4 Mn2 110.0(2) . . ?
C8 N4 Mn2 123.6(3) . . ?
C8 N4 Si4 126.4(3) . . ?
C6 C00D H00D 119.4 . . ?
C6 C00D C027 121.2(5) . . ?
C027 C00D H00D 119.4 . . ?
C8 C00E C00V 119.6(5) . . ?
C8 C00E C01C 123.9(5) . . ?
C00V C00E C01C 116.5(4) . . ?
C8 C00H C02D 122.0(5) . . ?
C02H C00H C8 119.3(5) . . ?
C02H C00H C02D 118.7(5) . . ?
C00D C6 Si4 119.9(4) . . ?
C016 C6 Si4 122.8(4) . . ?
C016 C6 C00D 117.2(4) . . ?
C5 C00L H00L 119.2 . . ?
C012 C00L H00L 119.2 . . ?
C012 C00L C5 121.7(5) . . ?
C00Q C00M H00M 119.0 . . ?
C01F C00M H00M 119.0 . . ?
C01F C00M C00Q 122.0(5) . . ?
C00E C8 N4 120.2(4) . . ?
C00E C8 C00H 119.4(4) . . ?
C00H C8 N4 120.3(4) . . ?
C00M C00Q C02C 118.3(5) . . ?
C00M C00Q C7 119.1(5) . . ?
C7 C00Q C02C 122.6(5) . . ?
C00X C00S H00S 118.8 . . ?
C01F C00S H00S 118.8 . . ?
C01F C00S C00X 122.3(5) . . ?
Si3 C00U H00A 109.5 . . ?
Si3 C00U H00B 109.5 . . ?
Si3 C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C00E C00V H00V 119.9 . . ?
C01O C00V C00E 120.2(5) . . ?
C01O C00V H00V 119.9 . . ?
C00L C5 Si3 120.4(4) . . ?
C01B C5 Si3 123.7(4) . . ?
C01B C5 C00L 115.8(5) . . ?
C00S C00X C013 117.8(4) . . ?
C00S C00X C7 119.7(5) . . ?
C7 C00X C013 122.3(5) . . ?
C00L C012 H012 119.8 . . ?
C01E C012 C00L 120.5(5) . . ?
C01E C012 H012 119.8 . . ?
C00X C013 H013 108.2 . . ?
C00X C013 C01D 110.3(4) . . ?
C01D C013 H013 108.2 . . ?
C01X C013 C00X 112.2(4) . . ?
C01X C013 H013 108.2 . . ?
C01X C013 C01D 109.4(4) . . ?
C6 C016 H016 119.0 . . ?
C6 C016 C01N 122.0(5) . . ?
C01N C016 H016 119.0 . . ?
H01X C017 H01Y 109.5 . . ?
H01X C017 H 109.5 . . ?
H01Y C017 H 109.5 . . ?
C01C C017 H01X 109.5 . . ?
C01C C017 H01Y 109.5 . . ?
C01C C017 H 109.5 . . ?
C5 C01B H01Z 118.7 . . ?
C5 C01B C01I 122.5(5) . . ?
C01I C01B H01Z 118.7 . . ?
C00E C01C C017 112.1(4) . . ?
C00E C01C H01 107.2 . . ?
C017 C01C H01 107.2 . . ?
C024 C01C C00E 112.6(4) . . ?
C024 C01C C017 110.3(5) . . ?
C024 C01C H01 107.2 . . ?
C013 C01D H1 109.5 . . ?
C013 C01D HA 109.5 . . ?
C013 C01D HB 109.5 . . ?
H1 C01D HA 109.5 . . ?
H1 C01D HB 109.5 . . ?
HA C01D HB 109.5 . . ?
C012 C01E H2 120.6 . . ?
C012 C01E C01I 118.7(5) . . ?
C01I C01E H2 120.6 . . ?
C00M C01F H3 120.8 . . ?
C00S C01F C00M 118.5(5) . . ?
C00S C01F H3 120.8 . . ?
C01B C01I H4 119.6 . . ?
C01E C01I C01B 120.8(5) . . ?
C01E C01I H4 119.6 . . ?
C016 C01N H5 120.0 . . ?
C020 C01N C016 120.0(5) . . ?
C020 C01N H5 120.0 . . ?
C00V C01O H6 120.2 . . ?
C02H C01O C00V 119.6(5) . . ?
C02H C01O H6 120.2 . . ?
Si4 C01P H7 109.5 . . ?
Si4 C01P HC 109.5 . . ?
Si4 C01P HD 109.5 . . ?
H7 C01P HC 109.5 . . ?
H7 C01P HD 109.5 . . ?
HC C01P HD 109.5 . . ?
H8 C01Q HE 109.5 . . ?
H8 C01Q HF 109.5 . . ?
HE C01Q HF 109.5 . . ?
C02D C01Q H8 109.5 . . ?
C02D C01Q HE 109.5 . . ?
C02D C01Q HF 109.5 . . ?
C013 C01X H9 109.5 . . ?
C013 C01X HG 109.5 . . ?
C013 C01X HH 109.5 . . ?
H9 C01X HG 109.5 . . ?
H9 C01X HH 109.5 . . ?
HG C01X HH 109.5 . . ?
C01N C020 H020 120.2 . . ?
C027 C020 C01N 119.7(5) . . ?
C027 C020 H020 120.2 . . ?
Si3 C022 H02R 109.5 . . ?
Si3 C022 H02S 109.5 . . ?
Si3 C022 H02T 109.5 . . ?
H02R C022 H02S 109.5 . . ?
H02R C022 H02T 109.5 . . ?
H02S C022 H02T 109.5 . . ?
Si4 C023 H02U 109.5 . . ?
Si4 C023 H02V 109.5 . . ?
Si4 C023 H02W 109.5 . . ?
H02U C023 H02V 109.5 . . ?
H02U C023 H02W 109.5 . . ?
H02V C023 H02W 109.5 . . ?
C01C C024 H02X 109.5 . . ?
C01C C024 H02Y 109.5 . . ?
C01C C024 HI 109.5 . . ?
H02X C024 H02Y 109.5 . . ?
H02X C024 HI 109.5 . . ?
H02Y C024 HI 109.5 . . ?
C00D C027 H027 120.1 . . ?
C020 C027 C00D 119.8(5) . . ?
C020 C027 H027 120.1 . . ?
H02Z C029 HJ 109.5 . . ?
H02Z C029 HK 109.5 . . ?
HJ C029 HK 109.5 . . ?
C02C C029 H02Z 109.5 . . ?
C02C C029 HJ 109.5 . . ?
C02C C029 HK 109.5 . . ?
C00Q C02C C029 112.0(4) . . ?
C00Q C02C H02 107.6 . . ?
C00Q C02C C02I 111.9(4) . . ?
C029 C02C H02 107.6 . . ?
C02I C02C C029 109.8(4) . . ?
C02I C02C H02 107.6 . . ?
C00H C02D C01Q 111.6(4) . . ?
C00H C02D H10 107.7 . . ?
C00H C02D C02K 112.3(5) . . ?
C01Q C02D H10 107.7 . . ?
C01Q C02D C02K 109.6(5) . . ?
C02K C02D H10 107.7 . . ?
C00Q C7 N3 121.0(5) . . ?
C00X C7 N3 120.5(5) . . ?
C00X C7 C00Q 118.4(5) . . ?
C00H C02H H11 119.1 . . ?
C01O C02H C00H 121.9(5) . . ?
C01O C02H H11 119.1 . . ?
C02C C02I H12 109.5 . . ?
C02C C02I HL 109.5 . . ?
C02C C02I HM 109.5 . . ?
H12 C02I HL 109.5 . . ?
H12 C02I HM 109.5 . . ?
HL C02I HM 109.5 . . ?
C02D C02K H13 109.5 . . ?
C02D C02K HN 109.5 . . ?
C02D C02K HO 109.5 . . ?
H13 C02K HN 109.5 . . ?
H13 C02K HO 109.5 . . ?
HN C02K HO 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 1.955(4) . ?
Mn1 N2 1.941(4) . ?
Si2 N2 1.717(4) . ?
Si2 C2 1.887(5) . ?
Si2 C01L 1.870(5) . ?
Si2 C01Z 1.872(5) . ?
Si1 N1 1.711(4) . ?
Si1 C1 1.880(5) . ?
Si1 C01M 1.870(5) . ?
Si1 C021 1.864(5) . ?
N1 C3 1.425(6) . ?
N2 C4 1.417(6) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C02J 1.532(7) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA C02G 1.524(7) . ?
C00G C4 1.420(7) . ?
C00G C00P 1.406(7) . ?
C00G C018 1.512(7) . ?
C4 C00Y 1.411(7) . ?
C00K H00K 0.9500 . ?
C00K C2 1.401(7) . ?
C00K C01H 1.374(6) . ?
C2 C01K 1.401(7) . ?
C00P H00P 0.9500 . ?
C00P C014 1.382(7) . ?
C00R H00R 0.9500 . ?
C00R C01G 1.392(7) . ?
C00R C01U 1.362(7) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.387(7) . ?
C00T C01U 1.388(7) . ?
C00Y C028 1.401(6) . ?
C00Y C02J 1.527(7) . ?
C00Z C3 1.417(7) . ?
C00Z C02G 1.506(7) . ?
C010 H010 1.0000 . ?
C010 C01G 1.498(7) . ?
C010 C01T 1.546(7) . ?
C010 C01Y 1.520(7) . ?
C011 H011 0.9500 . ?
C011 C01A 1.373(7) . ?
C011 C01V 1.383(7) . ?
C014 H014 0.9500 . ?
C014 C028 1.376(7) . ?
C1 C019 1.420(6) . ?
C1 C01V 1.399(7) . ?
C018 H018 1.0000 . ?
C018 C02A 1.526(7) . ?
C018 C02F 1.542(7) . ?
C019 H019 0.9500 . ?
C019 C01W 1.365(7) . ?
C01A H01A 0.9500 . ?
C01A C01W 1.378(7) . ?
C01G C3 1.429(7) . ?
C01H H01H 0.9500 . ?
C01H C01S 1.393(7) . ?
C01K H01K 0.9500 . ?
C01K C01R 1.376(7) . ?
C01L H01B 0.9800 . ?
C01L H01C 0.9800 . ?
C01L H01D 0.9800 . ?
C01M H01E 0.9800 . ?
C01M H01F 0.9800 . ?
C01M H01G 0.9800 . ?
C01R H01R 0.9500 . ?
C01R C01S 1.372(7) . ?
C01S H01S 0.9500 . ?
C01T H01I 0.9800 . ?
C01T H01J 0.9800 . ?
C01T H01L 0.9800 . ?
C01U H01U 0.9500 . ?
C01V H01V 0.9500 . ?
C01W H01W 0.9500 . ?
C01Y H01M 0.9800 . ?
C01Y H01N 0.9800 . ?
C01Y H01O 0.9800 . ?
C01Z H01P 0.9800 . ?
C01Z H01Q 0.9800 . ?
C01Z H01T 0.9800 . ?
C021 H02A 0.9800 . ?
C021 H02B 0.9800 . ?
C021 H02C 0.9800 . ?
C025 H02D 0.9800 . ?
C025 H02E 0.9800 . ?
C025 H02F 0.9800 . ?
C025 C02G 1.530(7) . ?
C028 H028 0.9500 . ?
C02A H02G 0.9800 . ?
C02A H02H 0.9800 . ?
C02A H02I 0.9800 . ?
C02B H02J 0.9800 . ?
C02B H02K 0.9800 . ?
C02B H02L 0.9800 . ?
C02B C02J 1.527(7) . ?
C02F H02M 0.9800 . ?
C02F H02N 0.9800 . ?
C02F H02O 0.9800 . ?
C02G H02P 1.0000 . ?
C02J H02Q 1.0000 . ?
Mn2 N3 1.940(4) . ?
Mn2 N4 1.948(4) . ?
Si4 N4 1.703(4) . ?
Si4 C6 1.893(5) . ?
Si4 C01P 1.852(6) . ?
Si4 C023 1.863(6) . ?
Si3 N3 1.702(4) . ?
Si3 C00U 1.869(5) . ?
Si3 C5 1.892(5) . ?
Si3 C022 1.875(6) . ?
N3 C7 1.431(6) . ?
N4 C8 1.428(6) . ?
C00D H00D 0.9500 . ?
C00D C6 1.403(7) . ?
C00D C027 1.404(7) . ?
C00E C8 1.389(7) . ?
C00E C00V 1.413(6) . ?
C00E C01C 1.523(7) . ?
C00H C8 1.421(7) . ?
C00H C02D 1.515(7) . ?
C00H C02H 1.377(7) . ?
C6 C016 1.387(7) . ?
C00L H00L 0.9500 . ?
C00L C5 1.409(7) . ?
C00L C012 1.394(7) . ?
C00M H00M 0.9500 . ?
C00M C00Q 1.394(7) . ?
C00M C01F 1.379(7) . ?
C00Q C02C 1.506(7) . ?
C00Q C7 1.421(7) . ?
C00S H00S 0.9500 . ?
C00S C00X 1.380(7) . ?
C00S C01F 1.374(7) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00V H00V 0.9500 . ?
C00V C01O 1.390(7) . ?
C5 C01B 1.376(7) . ?
C00X C013 1.528(7) . ?
C00X C7 1.412(7) . ?
C012 H012 0.9500 . ?
C012 C01E 1.367(7) . ?
C013 H013 1.0000 . ?
C013 C01D 1.533(7) . ?
C013 C01X 1.526(6) . ?
C016 H016 0.9500 . ?
C016 C01N 1.389(7) . ?
C017 H01X 0.9800 . ?
C017 H01Y 0.9800 . ?
C017 H 0.9800 . ?
C017 C01C 1.530(7) . ?
C01B H01Z 0.9500 . ?
C01B C01I 1.383(7) . ?
C01C H01 1.0000 . ?
C01C C024 1.522(7) . ?
C01D H1 0.9800 . ?
C01D HA 0.9800 . ?
C01D HB 0.9800 . ?
C01E H2 0.9500 . ?
C01E C01I 1.376(8) . ?
C01F H3 0.9500 . ?
C01I H4 0.9500 . ?
C01N H5 0.9500 . ?
C01N C020 1.386(7) . ?
C01O H6 0.9500 . ?
C01O C02H 1.372(8) . ?
C01P H7 0.9800 . ?
C01P HC 0.9800 . ?
C01P HD 0.9800 . ?
C01Q H8 0.9800 . ?
C01Q HE 0.9800 . ?
C01Q HF 0.9800 . ?
C01Q C02D 1.533(7) . ?
C01X H9 0.9800 . ?
C01X HG 0.9800 . ?
C01X HH 0.9800 . ?
C020 H020 0.9500 . ?
C020 C027 1.380(7) . ?
C022 H02R 0.9800 . ?
C022 H02S 0.9800 . ?
C022 H02T 0.9800 . ?
C023 H02U 0.9800 . ?
C023 H02V 0.9800 . ?
C023 H02W 0.9800 . ?
C024 H02X 0.9800 . ?
C024 H02Y 0.9800 . ?
C024 HI 0.9800 . ?
C027 H027 0.9500 . ?
C029 H02Z 0.9800 . ?
C029 HJ 0.9800 . ?
C029 HK 0.9800 . ?
C029 C02C 1.531(7) . ?
C02C H02 1.0000 . ?
C02C C02I 1.531(7) . ?
C02D H10 1.0000 . ?
C02D C02K 1.550(7) . ?
C02H H11 0.9500 . ?
C02I H12 0.9800 . ?
C02I HL 0.9800 . ?
C02I HM 0.9800 . ?
C02K H13 0.9800 . ?
C02K HN 0.9800 . ?
C02K HO 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mn1 N1 C3 C00Z -89.6(5) . . . . ?
Mn1 N1 C3 C01G 88.7(5) . . . . ?
Mn1 N2 C4 C00G -87.8(5) . . . . ?
Mn1 N2 C4 C00Y 88.7(5) . . . . ?
Si2 N2 C4 C00G 89.4(5) . . . . ?
Si2 N2 C4 C00Y -94.0(5) . . . . ?
Si2 C2 C01K C01R -178.6(4) . . . . ?
Si1 N1 C3 C00Z 88.6(5) . . . . ?
Si1 N1 C3 C01G -93.1(5) . . . . ?
Si1 C1 C019 C01W 178.4(4) . . . . ?
Si1 C1 C01V C011 179.8(4) . . . . ?
N1 Si1 C1 C019 130.6(4) . . . . ?
N1 Si1 C1 C01V -49.9(5) . . . . ?
N2 Si2 C2 C00K -52.6(4) . . . . ?
N2 Si2 C2 C01K 126.1(4) . . . . ?
N2 C4 C00Y C028 -177.4(4) . . . . ?
N2 C4 C00Y C02J 1.0(7) . . . . ?
C00G C4 C00Y C028 -0.8(7) . . . . ?
C00G C4 C00Y C02J 177.5(4) . . . . ?
C00G C00P C014 C028 -1.1(8) . . . . ?
C4 C00G C00P C014 1.2(8) . . . . ?
C4 C00G C018 C02A 114.1(5) . . . . ?
C4 C00G C018 C02F -121.9(5) . . . . ?
C4 C00Y C028 C014 0.9(7) . . . . ?
C4 C00Y C02J C0AA 127.7(5) . . . . ?
C4 C00Y C02J C02B -108.0(5) . . . . ?
C00K C2 C01K C01R 0.2(7) . . . . ?
C00K C01H C01S C01R -1.6(8) . . . . ?
C2 Si2 N2 Mn1 -16.5(3) . . . . ?
C2 Si2 N2 C4 166.0(4) . . . . ?
C2 C00K C01H C01S 1.0(8) . . . . ?
C2 C01K C01R C01S -0.8(8) . . . . ?
C00P C00G C4 N2 176.4(4) . . . . ?
C00P C00G C4 C00Y -0.2(7) . . . . ?
C00P C00G C018 C02A -64.3(6) . . . . ?
C00P C00G C018 C02F 59.7(7) . . . . ?
C00P C014 C028 C00Y 0.0(8) . . . . ?
C00R C01G C3 N1 -178.4(4) . . . . ?
C00R C01G C3 C00Z -0.1(7) . . . . ?
C00T C00Z C3 N1 177.7(4) . . . . ?
C00T C00Z C3 C01G -0.6(7) . . . . ?
C00T C00Z C02G C1AA -66.2(6) . . . . ?
C00T C00Z C02G C025 57.0(6) . . . . ?
C00Z C00T C01U C00R -0.5(8) . . . . ?
C010 C01G C3 N1 -2.0(7) . . . . ?
C010 C01G C3 C00Z 176.3(5) . . . . ?
C011 C01A C01W C019 -0.4(8) . . . . ?
C1 Si1 N1 Mn1 -13.9(3) . . . . ?
C1 Si1 N1 C3 167.7(4) . . . . ?
C1 C019 C01W C01A 1.6(8) . . . . ?
C018 C00G C4 N2 -2.0(7) . . . . ?
C018 C00G C4 C00Y -178.6(5) . . . . ?
C018 C00G C00P C014 179.7(5) . . . . ?
C019 C1 C01V C011 -0.7(7) . . . . ?
C01A C011 C01V C1 1.9(8) . . . . ?
C01G C00R C01U C00T -0.2(8) . . . . ?
C01H C00K C2 Si2 178.5(4) . . . . ?
C01H C00K C2 C01K -0.3(7) . . . . ?
C01K C01R C01S C01H 1.5(8) . . . . ?
C01L Si2 N2 Mn1 99.5(3) . . . . ?
C01L Si2 N2 C4 -78.1(5) . . . . ?
C01L Si2 C2 C00K -175.4(4) . . . . ?
C01L Si2 C2 C01K 3.4(5) . . . . ?
C01M Si1 N1 Mn1 -131.2(2) . . . . ?
C01M Si1 N1 C3 50.4(5) . . . . ?
C01M Si1 C1 C019 -109.6(4) . . . . ?
C01M Si1 C1 C01V 69.9(5) . . . . ?
C01T C010 C01G C00R 69.1(6) . . . . ?
C01T C010 C01G C3 -107.2(6) . . . . ?
C01U C00R C01G C010 -176.0(5) . . . . ?
C01U C00R C01G C3 0.5(8) . . . . ?
C01U C00T C00Z C3 1.0(7) . . . . ?
C01U C00T C00Z C02G 179.4(5) . . . . ?
C01V C011 C01A C01W -1.4(8) . . . . ?
C01V C1 C019 C01W -1.1(7) . . . . ?
C01Y C010 C01G C00R -53.9(6) . . . . ?
C01Y C010 C01G C3 129.7(5) . . . . ?
C01Z Si2 N2 Mn1 -136.0(2) . . . . ?
C01Z Si2 N2 C4 46.4(5) . . . . ?
C01Z Si2 C2 C00K 68.4(5) . . . . ?
C01Z Si2 C2 C01K -112.8(4) . . . . ?
C021 Si1 N1 Mn1 103.4(3) . . . . ?
C021 Si1 N1 C3 -75.0(4) . . . . ?
C021 Si1 C1 C019 7.2(5) . . . . ?
C021 Si1 C1 C01V -173.3(4) . . . . ?
C3 C00Z C02G C1AA 112.2(6) . . . . ?
C3 C00Z C02G C025 -124.6(5) . . . . ?
C028 C00Y C02J C0AA -53.9(6) . . . . ?
C028 C00Y C02J C02B 70.4(6) . . . . ?
C02G C00Z C3 N1 -0.7(7) . . . . ?
C02G C00Z C3 C01G -179.0(5) . . . . ?
C02J C00Y C028 C014 -177.5(5) . . . . ?
Mn2 N3 C7 C00Q -87.8(5) . . . . ?
Mn2 N3 C7 C00X 89.8(5) . . . . ?
Mn2 N4 C8 C00E -90.3(5) . . . . ?
Mn2 N4 C8 C00H 86.4(5) . . . . ?
Si4 N4 C8 C00E 89.1(5) . . . . ?
Si4 N4 C8 C00H -94.3(5) . . . . ?
Si4 C6 C016 C01N 178.6(4) . . . . ?
Si3 N3 C7 C00Q 89.7(5) . . . . ?
Si3 N3 C7 C00X -92.7(5) . . . . ?
Si3 C5 C01B C01I 178.3(4) . . . . ?
N3 Si3 C5 C00L -48.6(4) . . . . ?
N3 Si3 C5 C01B 133.6(4) . . . . ?
N4 Si4 C6 C00D -57.1(4) . . . . ?
N4 Si4 C6 C016 121.6(4) . . . . ?
C00D C6 C016 C01N -2.6(7) . . . . ?
C00E C00V C01O C02H -0.4(7) . . . . ?
C6 Si4 N4 Mn2 -12.4(3) . . . . ?
C6 Si4 N4 C8 168.2(4) . . . . ?
C6 C00D C027 C020 -1.0(8) . . . . ?
C6 C016 C01N C020 1.4(8) . . . . ?
C00L C5 C01B C01I 0.4(7) . . . . ?
C00L C012 C01E C01I 0.2(8) . . . . ?
C00M C00Q C02C C029 60.1(6) . . . . ?
C00M C00Q C02C C02I -63.7(6) . . . . ?
C00M C00Q C7 N3 176.5(4) . . . . ?
C00M C00Q C7 C00X -1.1(6) . . . . ?
C8 C00E C00V C01O 0.7(7) . . . . ?
C8 C00E C01C C017 -116.6(5) . . . . ?
C8 C00E C01C C024 118.3(5) . . . . ?
C8 C00H C02D C01Q -114.0(5) . . . . ?
C8 C00H C02D C02K 122.4(5) . . . . ?
C8 C00H C02H C01O 1.3(7) . . . . ?
C00Q C00M C01F C00S -0.9(7) . . . . ?
C00S C00X C013 C01D 67.8(5) . . . . ?
C00S C00X C013 C01X -54.5(6) . . . . ?
C00S C00X C7 N3 -177.1(4) . . . . ?
C00S C00X C7 C00Q 0.5(6) . . . . ?
C00U Si3 N3 Mn2 -132.2(2) . . . . ?
C00U Si3 N3 C7 50.0(5) . . . . ?
C00U Si3 C5 C00L 72.0(4) . . . . ?
C00U Si3 C5 C01B -105.8(4) . . . . ?
C00V C00E C8 N4 176.7(4) . . . . ?
C00V C00E C8 C00H 0.0(7) . . . . ?
C00V C00E C01C C017 63.8(6) . . . . ?
C00V C00E C01C C024 -61.2(6) . . . . ?
C00V C01O C02H C00H -0.6(8) . . . . ?
C5 Si3 N3 Mn2 -14.7(3) . . . . ?
C5 Si3 N3 C7 167.5(4) . . . . ?
C5 C00L C012 C01E 1.5(8) . . . . ?
C5 C01B C01I C01E 1.3(8) . . . . ?
C00X C00S C01F C00M 0.2(7) . . . . ?
C012 C00L C5 Si3 -179.7(4) . . . . ?
C012 C00L C5 C01B -1.7(7) . . . . ?
C012 C01E C01I C01B -1.5(8) . . . . ?
C013 C00X C7 N3 -2.3(7) . . . . ?
C013 C00X C7 C00Q 175.3(4) . . . . ?
C016 C01N C020 C027 0.1(8) . . . . ?
C01C C00E C8 N4 -2.9(7) . . . . ?
C01C C00E C8 C00H -179.5(4) . . . . ?
C01C C00E C00V C01O -179.7(4) . . . . ?
C01F C00M C00Q C02C 178.7(4) . . . . ?
C01F C00M C00Q C7 1.4(7) . . . . ?
C01F C00S C00X C013 -175.1(4) . . . . ?
C01F C00S C00X C7 -0.1(7) . . . . ?
C01N C020 C027 C00D -0.3(8) . . . . ?
C01P Si4 N4 Mn2 103.4(3) . . . . ?
C01P Si4 N4 C8 -76.0(5) . . . . ?
C01P Si4 C6 C00D -179.6(4) . . . . ?
C01P Si4 C6 C016 -0.8(5) . . . . ?
C022 Si3 N3 Mn2 101.3(3) . . . . ?
C022 Si3 N3 C7 -76.5(5) . . . . ?
C022 Si3 C5 C00L -171.2(4) . . . . ?
C022 Si3 C5 C01B 11.0(5) . . . . ?
C023 Si4 N4 Mn2 -130.8(3) . . . . ?
C023 Si4 N4 C8 49.8(5) . . . . ?
C023 Si4 C6 C00D 64.6(4) . . . . ?
C023 Si4 C6 C016 -116.6(4) . . . . ?
C027 C00D C6 Si4 -178.8(4) . . . . ?
C027 C00D C6 C016 2.4(7) . . . . ?
C02C C00Q C7 N3 -0.7(7) . . . . ?
C02C C00Q C7 C00X -178.4(4) . . . . ?
C02D C00H C8 N4 0.4(7) . . . . ?
C02D C00H C8 C00E 177.0(4) . . . . ?
C02D C00H C02H C01O -176.8(4) . . . . ?
C7 C00Q C02C C029 -122.6(5) . . . . ?
C7 C00Q C02C C02I 113.5(5) . . . . ?
C7 C00X C013 C01D -107.1(5) . . . . ?
C7 C00X C013 C01X 130.6(5) . . . . ?
C02H C00H C8 N4 -177.6(4) . . . . ?
C02H C00H C8 C00E -1.0(7) . . . . ?
C02H C00H C02D C01Q 64.0(6) . . . . ?
C02H C00H C02D C02K -59.6(6) . . . . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7535(8)
2 0.2465(8)
