#------------------------------------------------------------------------------
#$Date: 2021-09-06 13:24:37 +0200 (lun 06 de sep de 2021) $
#$Revision: 268799 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/79/7707917.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_7707917
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 Co N2 Si2'
_chemical_formula_sum            'C40 H56 Co N2 Si2'
_chemical_formula_weight         680.008
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2021-07-01
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-07-07 downloaded from the CCDC.
;
_cell_angle_alpha                116.737(1)
_cell_angle_beta                 98.024(1)
_cell_angle_gamma                91.028(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5124(5)
_cell_length_b                   19.4083(8)
_cell_length_c                   19.4427(8)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.31
_cell_volume                     3825.7(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      99.96
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.9992
_diffrn_measured_fraction_theta_max 0.9572
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.9992
_diffrn_reflns_Laue_measured_fraction_max 0.9572
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            75032
_diffrn_reflns_point_group_measured_fraction_full 0.9992
_diffrn_reflns_point_group_measured_fraction_max 0.9572
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         29.25
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.7041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0918 before and 0.0494 after correction. The Ratio of minimum to maximum transmission is 0.9441. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_description       block
_exptl_crystal_F_000             1462.507
_exptl_crystal_size_max          0.486
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.192
_refine_diff_density_max         0.6282
_refine_diff_density_min         -0.6611
_refine_diff_density_rms         0.1457
_refine_ls_d_res_high            0.7274
_refine_ls_d_res_low             9.6169
_refine_ls_goodness_of_fit_ref   1.0531
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    176
_refine_ls_number_parameters     885
_refine_ls_number_reflns         19910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0531
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0296P)²+2.0457P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              15
_reflns_limit_h_min              -15
_reflns_limit_k_max              23
_reflns_limit_k_min              -26
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                14109
_reflns_number_total             19910
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d1dt01543e2.cif
_cod_data_source_block           col1
_cod_depositor_comments
'Adding full bibliography for 7707896--7707917.cif.'
_cod_database_code               7707917
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C00X(H00X), C010(H010), C011(H011), C012(H012), C018(H018), C01G(H1),
 C01I(H3), C01R(H01R)
1.b Aromatic/amide H refined with riding coordinates:
 C00J(H00J), C00L(H00L), C00Q(H00Q), C00S(H00S), C00T(H00T), C00Y(H00Y),
 C013(H013), C014(H014), C016(H016), C017(H017), C019(H019), C01A(H01w),
 C01B(H01z), C01C(H01d), C01D(H01e), C01E(H01), C01F(H01F), C01H(H2),
 C01K(H01K), C01L(H01L), C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H5),
 C01U(H01v), C01V(H6), C01W(H7), C01X(H01X), C01Y(H01Y), C024(H024), C026(H026),
  C027(H027)
1.c Idealised Me refined as rotating group:
 C00R(H00a,H00b,H00c), C00U(H00d,H00e,H00f), C015(H01a,H01b,H01c), C01J(H01g,
 H01h,H01i), C01O(H4,H,Ha), C01S(H01j,H01o,H01q), C01T(H01s,H01t,H01u), C01Z(H8,
 Hb,Hc), C020(H02v,H02w,H02x), C021(H02y,Hd,He), C022(H02z,Hf,Hg), C023(H02,Hh,
 Hi), C025(H9,Hj,Hk), C028(H02a,H02b,H02c), C029(H10,Hl,Hm), C02A(H11,Hn,Ho),
 C02B(H02d,H02e,H02f), C02C(H12,Hp,Hq), C02D(H02g,H02h,H02i), C02E(H13,Hr,Hs),
 C02F(H02j,H02k,H02l), C02G(H02m,H02n,H02o), C02H(H02p,H02q,H02r), C02I(H02s,
 H02t,H02u)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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_refinement_flags_posn
_atom_site_disorder_group
Co1 Co 0.39077(5) 0.79578(4) 0.73908(4) 0.0244(2) Uani 1.000000 . 1
Co2 Co 0.98903(5) 0.29833(4) 0.73665(4) 0.0270(2) Uani 1.000000 . 1
Si1 Si 0.20338(4) 0.87847(3) 0.69047(3) 0.01423(11) Uani 1.000000 . .
Si3 Si 0.76331(4) 0.32960(3) 0.81289(3) 0.01530(11) Uani 1.000000 . .
Si2 Si 0.65704(4) 0.83605(3) 0.81435(3) 0.01537(11) Uani 1.000000 . .
Si4 Si 1.15285(4) 0.38074(3) 0.68766(3) 0.01724(11) Uani 1.000000 . .
N1 N 0.23337(12) 0.81566(8) 0.72929(8) 0.0133(3) Uani 1.000000 . .
N3 N 0.86211(12) 0.26547(8) 0.76721(8) 0.0137(3) Uani 1.000000 . .
N2 N 0.53602(12) 0.76883(8) 0.76916(8) 0.0146(3) Uani 1.000000 . .
N4 N 1.14378(12) 0.31973(8) 0.72910(8) 0.0129(3) Uani 1.000000 . .
C00B C 0.14758(14) 0.77597(10) 0.74865(10) 0.0137(4) Uani 1.000000 . .
C00C C 0.53879(14) 0.68862(10) 0.75141(10) 0.0146(4) Uani 1.000000 . .
C00D C 0.11220(15) 0.81267(11) 0.82298(10) 0.0166(4) Uani 1.000000 . .
C00E C 0.85309(14) 0.18489(10) 0.74820(10) 0.0135(4) Uani 1.000000 . .
C4 C 0.99226(15) 0.38615(10) 0.65742(10) 0.0144(4) Uani 1.000000 . .
C00G C 1.23731(15) 0.28182(10) 0.74974(10) 0.0143(4) Uani 1.000000 . .
C00H C 0.79137(15) 0.12898(10) 0.67474(10) 0.0151(4) Uani 1.000000 . .
C1 C 0.34663(15) 0.88526(10) 0.65658(10) 0.0145(4) Uani 1.000000 . .
C00J C 0.78922(16) 0.05074(11) 0.65614(11) 0.0186(4) Uani 1.000000 . .
H00J H 0.74880(16) 0.01349(11) 0.60663(11) 0.0223(5) Uiso 1.000000 R .
C00K C 0.91003(15) 0.15913(10) 0.80105(10) 0.0150(4) Uani 1.000000 . .
C00L C 0.39550(15) 0.81846(11) 0.60779(10) 0.0162(4) Uani 1.000000 . .
H00L H 0.35514(15) 0.76917(11) 0.59161(10) 0.0194(4) Uiso 1.000000 R .
C00M C 0.10126(15) 0.69934(11) 0.69525(10) 0.0159(4) Uani 1.000000 . .
C2 C 0.59474(16) 0.93261(11) 0.84635(10) 0.0175(4) Uani 1.000000 . .
C00O C 1.25339(15) 0.20419(11) 0.69841(11) 0.0166(4) Uani 1.000000 . .
C3 C 0.84218(16) 0.42837(11) 0.84763(10) 0.0173(4) Uani 1.000000 . .
C00Q C 0.91812(16) 0.31889(11) 0.60666(10) 0.0178(4) Uani 1.000000 . .
H00Q H 0.94986(16) 0.27009(11) 0.58793(10) 0.0213(5) Uiso 1.000000 R .
C00R C 0.07608(16) 0.83905(12) 0.60831(11) 0.0233(4) Uani 1.000000 . .
H00a H 0.0945(5) 0.7904(4) 0.5665(3) 0.0350(6) Uiso 1.000000 GR .
H00b H 0.0060(3) 0.8294(7) 0.6272(2) 0.0350(6) Uiso 1.000000 GR .
H00c H 0.0610(7) 0.8766(3) 0.5881(5) 0.0350(6) Uiso 1.000000 GR .
C00S C 0.90304(16) 0.08007(11) 0.77943(11) 0.0184(4) Uani 1.000000 . .
H00S H 0.93992(16) 0.06308(11) 0.81522(11) 0.0221(5) Uiso 1.000000 R .
C00T C 0.84421(16) 0.02570(11) 0.70764(11) 0.0205(4) Uani 1.000000 . .
H00T H 0.84155(16) -0.02794(11) 0.69388(11) 0.0246(5) Uiso 1.000000 R .
C00U C 0.72615(17) 0.32009(12) 0.89912(11) 0.0221(4) Uani 1.000000 . .
H00d H 0.6918(10) 0.2673(2) 0.88205(16) 0.0332(6) Uiso 1.000000 GR .
H00e H 0.7979(2) 0.3310(7) 0.9374(3) 0.0332(6) Uiso 1.000000 GR .
H00f H 0.6693(9) 0.3570(5) 0.9231(5) 0.0332(6) Uiso 1.000000 GR .
C00V C 1.31131(15) 0.32003(11) 0.82314(10) 0.0155(4) Uani 1.000000 . .
C00W C 0.56688(15) 0.63396(11) 0.67892(10) 0.0176(4) Uani 1.000000 . .
C00X C 0.59681(16) 0.65722(11) 0.61809(11) 0.0206(4) Uani 1.000000 . .
H00X H 0.60183(16) 0.71502(11) 0.64156(11) 0.0247(5) Uiso 1.000000 R .
C00Y C 0.49773(17) 0.94897(11) 0.88593(11) 0.0214(4) Uani 1.000000 . .
H00Y H 0.46285(17) 0.91031(11) 0.89585(11) 0.0257(5) Uiso 1.000000 R .
C00Z C 0.50907(15) 0.66220(10) 0.80439(11) 0.0169(4) Uani 1.000000 . .
C010 C 0.16121(16) 0.89417(11) 0.88283(11) 0.0207(4) Uani 1.000000 . .
H010 H 0.21177(16) 0.91509(11) 0.85742(11) 0.0248(5) Uiso 1.000000 R .
C011 C 1.29792(16) 0.40289(11) 0.88092(10) 0.0197(4) Uani 1.000000 . .
H011 H 1.23242(16) 0.42175(11) 0.85623(10) 0.0236(5) Uiso 1.000000 R .
C012 C 0.13741(16) 0.65574(11) 0.61546(11) 0.0186(4) Uani 1.000000 . .
H012 H 0.18603(16) 0.69328(11) 0.60655(11) 0.0223(5) Uiso 1.000000 R .
C013 C 0.02139(16) 0.66130(11) 0.71754(11) 0.0204(4) Uani 1.000000 . .
H013 H -0.01043(16) 0.60995(11) 0.68188(11) 0.0245(5) Uiso 1.000000 R .
C014 C 0.75285(16) 0.39289(12) 0.60914(11) 0.0224(4) Uani 1.000000 . .
H014 H 0.67215(16) 0.39548(12) 0.59253(11) 0.0269(5) Uiso 1.000000 R .
C015 C 0.73529(16) 0.82958(12) 0.90209(11) 0.0220(4) Uani 1.000000 . .
H01a H 0.6829(4) 0.8423(7) 0.9410(3) 0.0330(6) Uiso 1.000000 GR .
H01b H 0.7579(10) 0.7768(2) 0.88662(17) 0.0330(6) Uiso 1.000000 GR .
H01c H 0.8060(6) 0.8662(5) 0.9246(5) 0.0330(6) Uiso 1.000000 GR .
C016 C 0.50147(16) 0.82235(12) 0.58241(11) 0.0210(4) Uani 1.000000 . .
H016 H 0.53254(16) 0.77619(12) 0.54924(11) 0.0253(5) Uiso 1.000000 R .
C017 C 0.94117(17) 0.45662(11) 0.68347(11) 0.0206(4) Uani 1.000000 . .
H017 H 0.98840(17) 0.50319(11) 0.71861(11) 0.0247(5) Uiso 1.000000 R .
C018 C 0.72983(16) 0.15062(11) 0.61405(10) 0.0185(4) Uani 1.000000 . .
H018 H 0.73637(16) 0.20842(11) 0.63714(10) 0.0222(5) Uiso 1.000000 R .
C019 C 0.79939(17) 0.32195(12) 0.58314(11) 0.0220(4) Uani 1.000000 . .
H019 H 0.75056(17) 0.27564(12) 0.54943(11) 0.0264(5) Uiso 1.000000 R .
C01A C 1.39773(15) 0.28018(11) 0.84373(11) 0.0199(4) Uani 1.000000 . .
H01w H 1.44692(15) 0.30552(11) 0.89329(11) 0.0238(5) Uiso 1.000000 R .
C01B C 0.95938(17) 0.44576(11) 0.88521(11) 0.0215(4) Uani 1.000000 . .
H01z H 0.99983(17) 0.40673(11) 0.89255(11) 0.0258(5) Uiso 1.000000 R .
C01C C 0.03276(16) 0.77160(12) 0.84212(11) 0.0208(4) Uani 1.000000 . .
H01d H 0.00917(16) 0.79574(12) 0.89199(11) 0.0250(5) Uiso 1.000000 R .
C01D C 0.56139(17) 0.89370(12) 0.60565(11) 0.0232(4) Uani 1.000000 . .
H01e H 0.63371(17) 0.89668(12) 0.58841(11) 0.0278(5) Uiso 1.000000 R .
C01E C 1.34188(16) 0.16738(11) 0.72158(12) 0.0211(4) Uani 1.000000 . .
H01 H 1.35332(16) 0.11551(11) 0.68709(12) 0.0253(5) Uiso 1.000000 R .
C01F C 0.50993(16) 0.58339(11) 0.78399(12) 0.0218(4) Uani 1.000000 . .
H01F H 0.49203(16) 0.56585(11) 0.82005(12) 0.0262(5) Uiso 1.000000 R .
C01G C 1.17488(17) 0.15844(11) 0.61943(11) 0.0218(4) Uani 1.000000 . .
H1 H 1.11823(17) 0.19383(11) 0.61179(11) 0.0261(5) Uiso 1.000000 R .
C01H C 1.41325(16) 0.20456(12) 0.79347(12) 0.0233(4) Uani 1.000000 . .
H2 H 1.47278(16) 0.17833(12) 0.80837(12) 0.0280(5) Uiso 1.000000 R .
C01I C 0.98425(16) 0.21386(11) 0.87887(10) 0.0182(4) Uani 1.000000 . .
H3 H 0.97258(16) 0.26826(11) 0.88873(10) 0.0219(5) Uiso 1.000000 R .
C01J C 0.76806(16) 0.83044(12) 0.75097(12) 0.0239(4) Uani 1.000000 . .
H01g H 0.8020(9) 0.7806(3) 0.7339(6) 0.0359(6) Uiso 1.000000 GR .
H01h H 0.7297(3) 0.8352(8) 0.7052(4) 0.0359(6) Uiso 1.000000 GR .
H01i H 0.8307(6) 0.8726(5) 0.7805(3) 0.0359(6) Uiso 1.000000 GR .
C01K C 0.41045(17) 0.95648(11) 0.67930(11) 0.0222(4) Uani 1.000000 . .
H01K H 0.38062(17) 1.00301(11) 0.71285(11) 0.0266(5) Uiso 1.000000 R .
C01L C 0.56393(17) 0.55607(11) 0.66128(11) 0.0232(4) Uani 1.000000 . .
H01L H 0.58160(17) 0.51958(11) 0.61229(11) 0.0278(5) Uiso 1.000000 R .
C01M C -0.01245(16) 0.69665(12) 0.79032(12) 0.0229(4) Uani 1.000000 . .
H01M H -0.06630(16) 0.66963(12) 0.80455(12) 0.0275(5) Uiso 1.000000 R .
C01N C 0.53596(17) 0.53040(11) 0.71317(12) 0.0259(4) Uani 1.000000 . .
H01N H 0.53469(17) 0.47696(11) 0.70019(12) 0.0310(5) Uiso 1.000000 R .
C01O C 0.62247(16) 0.32251(12) 0.74840(11) 0.0231(4) Uani 1.000000 . .
H4 H 0.63974(17) 0.3299(8) 0.7041(4) 0.0346(6) Uiso 1.000000 GR .
H H 0.5803(6) 0.2713(3) 0.7291(6) 0.0346(6) Uiso 1.000000 GR .
Ha H 0.5735(5) 0.3626(5) 0.7782(2) 0.0346(6) Uiso 1.000000 GR .
C01P C 0.64402(18) 0.99226(11) 0.83442(12) 0.0245(4) Uani 1.000000 . .
H01P H 0.71024(18) 0.98352(11) 0.80833(12) 0.0295(5) Uiso 1.000000 R .
C01Q C 0.78576(18) 0.48842(12) 0.83982(12) 0.0250(4) Uani 1.000000 . .
H5 H 0.70585(18) 0.47888(12) 0.81504(12) 0.0300(5) Uiso 1.000000 R .
C01R C 0.46986(17) 0.71469(11) 0.88094(11) 0.0210(4) Uani 1.000000 . .
H01R H 0.48386(17) 0.76951(11) 0.89051(11) 0.0252(5) Uiso 1.000000 R .
C01S C 0.17323(18) 0.97854(11) 0.75821(12) 0.0259(5) Uani 1.000000 . .
H01j H 0.1009(7) 0.97635(13) 0.7787(6) 0.0389(7) Uiso 1.000000 GR .
H01o H 0.2393(6) 1.0023(3) 0.8016(4) 0.0389(7) Uiso 1.000000 GR .
H01q H 0.1637(12) 1.0096(2) 0.7300(2) 0.0389(7) Uiso 1.000000 GR .
C01T C 0.03140(18) 0.62237(12) 0.54918(11) 0.0255(4) Uani 1.000000 . .
H01s H -0.0152(7) 0.5828(6) 0.5545(5) 0.0382(7) Uiso 1.000000 GR .
H01t H -0.0176(7) 0.66398(18) 0.5518(5) 0.0382(7) Uiso 1.000000 GR .
H01u H 0.05923(18) 0.5990(7) 0.49882(11) 0.0382(7) Uiso 1.000000 GR .
C01U C 0.5983(2) 1.06360(12) 0.85982(13) 0.0321(5) Uani 1.000000 . .
H01v H 0.6336(2) 1.10318(12) 0.85139(13) 0.0385(6) Uiso 1.000000 R .
C01V C 1.01848(19) 0.51865(12) 0.91216(12) 0.0281(5) Uani 1.000000 . .
H6 H 1.09847(19) 0.52869(12) 0.93685(12) 0.0337(6) Uiso 1.000000 R .
C01W C 0.82374(17) 0.45995(12) 0.65926(11) 0.0248(4) Uani 1.000000 . .
H7 H 0.79154(17) 0.50858(12) 0.67715(11) 0.0298(5) Uiso 1.000000 R .
C01X C 0.5015(2) 1.07723(12) 0.89740(12) 0.0320(5) Uani 1.000000 . .
H01X H 0.4693(2) 1.12580(12) 0.91396(12) 0.0384(6) Uiso 1.000000 R .
C01Y C 0.45173(18) 1.02012(12) 0.91082(12) 0.0273(5) Uani 1.000000 . .
H01Y H 0.38575(18) 1.02964(12) 0.93719(12) 0.0328(6) Uiso 1.000000 R .
C01Z C 1.22023(18) 0.48172(13) 0.75295(13) 0.0323(5) Uani 1.000000 . .
H8 H 1.1800(9) 0.5051(3) 0.7984(4) 0.0484(8) Uiso 1.000000 GR .
Hb H 1.3039(3) 0.48067(14) 0.7705(7) 0.0484(8) Uiso 1.000000 GR .
Hc H 1.2121(12) 0.5124(3) 0.7243(3) 0.0484(8) Uiso 1.000000 GR .
C020 C 1.11546(17) 0.20177(12) 0.87578(12) 0.0282(5) Uani 1.000000 . .
H02v H 1.1286(3) 0.1487(3) 0.8664(8) 0.0422(7) Uiso 1.000000 GR .
H02w H 1.1386(3) 0.2104(8) 0.8334(5) 0.0422(7) Uiso 1.000000 GR .
H02x H 1.16279(19) 0.2385(6) 0.9256(3) 0.0422(7) Uiso 1.000000 GR .
C021 C 0.59831(17) 0.12158(13) 0.59069(13) 0.0289(5) Uani 1.000000 . .
H02y H 0.58975(17) 0.06482(13) 0.5632(7) 0.0433(7) Uiso 1.000000 GR .
Hd H 0.5616(3) 0.1395(7) 0.63767(14) 0.0433(7) Uiso 1.000000 GR .
He H 0.5597(3) 0.1419(7) 0.5563(7) 0.0433(7) Uiso 1.000000 GR .
C022 C 0.78957(19) 0.11894(11) 0.54126(11) 0.0248(4) Uani 1.000000 . .
H02z H 0.8723(4) 0.1400(6) 0.55608(17) 0.0372(7) Uiso 1.000000 GR .
Hf H 0.7853(10) 0.06229(12) 0.5181(5) 0.0372(7) Uiso 1.000000 GR .
Hg H 0.7493(7) 0.1343(7) 0.5032(3) 0.0372(7) Uiso 1.000000 GR .
C023 C 0.9487(2) 0.20285(12) 0.94653(12) 0.0296(5) Uani 1.000000 . .
H02 H 0.8656(4) 0.2117(8) 0.9491(5) 0.0445(7) Uiso 1.000000 GR .
Hh H 0.9606(12) 0.1499(3) 0.9381(4) 0.0445(7) Uiso 1.000000 GR .
Hi H 0.9973(9) 0.2399(6) 0.99565(15) 0.0445(7) Uiso 1.000000 GR .
C024 C 0.51582(18) 0.96064(12) 0.65403(12) 0.0267(5) Uani 1.000000 . .
H024 H 0.55692(18) 1.00966(12) 0.67000(12) 0.0321(5) Uiso 1.000000 R .
C025 C 1.2646(2) 0.40868(14) 0.95668(12) 0.0332(5) Uani 1.000000 . .
H9 H 1.1914(7) 0.3760(7) 0.94472(14) 0.0498(8) Uiso 1.000000 GR .
Hj H 1.3278(6) 0.3911(8) 0.9826(5) 0.0498(8) Uiso 1.000000 GR .
Hk H 1.2533(13) 0.46262(19) 0.9912(4) 0.0498(8) Uiso 1.000000 GR .
C026 C 0.8437(2) 0.56151(12) 0.86740(13) 0.0321(5) Uani 1.000000 . .
H026 H 0.8032(2) 0.60141(12) 0.86188(13) 0.0385(6) Uiso 1.000000 R .
C027 C 0.9604(2) 0.57630(12) 0.90289(13) 0.0323(5) Uani 1.000000 . .
H027 H 1.0005(2) 0.62603(12) 0.92086(13) 0.0388(6) Uiso 1.000000 R .
C028 C 0.49917(19) 0.62438(12) 0.54642(12) 0.0298(5) Uani 1.000000 . .
H02a H 0.4888(9) 0.56786(14) 0.5247(5) 0.0447(7) Uiso 1.000000 GR .
H02b H 0.4253(3) 0.6461(6) 0.56179(19) 0.0447(7) Uiso 1.000000 GR .
H02c H 0.5210(6) 0.6382(7) 0.5069(3) 0.0447(7) Uiso 1.000000 GR .
C029 C 1.10292(18) 0.08984(12) 0.61703(13) 0.0296(5) Uani 1.000000 . .
H10 H 1.15647(18) 0.0542(4) 0.6245(8) 0.0444(7) Uiso 1.000000 GR .
Hl H 1.0550(10) 0.10895(14) 0.6587(5) 0.0444(7) Uiso 1.000000 GR .
Hm H 1.0514(9) 0.0625(5) 0.5663(3) 0.0444(7) Uiso 1.000000 GR .
C02A C 1.40971(18) 0.45619(12) 0.89871(13) 0.0303(5) Uani 1.000000 . .
H11 H 1.4742(4) 0.4417(5) 0.9267(7) 0.0455(7) Uiso 1.000000 GR .
Hn H 1.4313(7) 0.4509(6) 0.84967(13) 0.0455(7) Uiso 1.000000 GR .
Ho H 1.3951(4) 0.51003(15) 0.9311(7) 0.0455(7) Uiso 1.000000 GR .
C02B C 0.2393(2) 0.89417(14) 0.95354(12) 0.0345(5) Uani 1.000000 . .
H02d H 0.1925(4) 0.8726(8) 0.9789(5) 0.0518(8) Uiso 1.000000 GR .
H02e H 0.3048(8) 0.8626(7) 0.93620(16) 0.0518(8) Uiso 1.000000 GR .
H02f H 0.2704(11) 0.94739(17) 0.9907(4) 0.0518(8) Uiso 1.000000 GR .
C02C C 1.2301(2) 0.34083(15) 0.60135(14) 0.0359(6) Uani 1.000000 . .
H12 H 1.3090(5) 0.3288(8) 0.6166(3) 0.0539(8) Uiso 1.000000 GR .
Hp H 1.1851(7) 0.2935(5) 0.5601(4) 0.0539(8) Uiso 1.000000 GR .
Hq H 1.2369(12) 0.3792(4) 0.5820(6) 0.0539(8) Uiso 1.000000 GR .
C02D C 0.5381(2) 0.70700(13) 0.94992(12) 0.0363(6) Uani 1.000000 . .
H02g H 0.5236(11) 0.6539(3) 0.9424(5) 0.0545(8) Uiso 1.000000 GR .
H02h H 0.6225(2) 0.7188(9) 0.9535(6) 0.0545(8) Uiso 1.000000 GR .
H02i H 0.5120(10) 0.7433(6) 0.99824(16) 0.0545(8) Uiso 1.000000 GR .
C02E C 1.24649(19) 0.13037(13) 0.55224(12) 0.0307(5) Uani 1.000000 . .
H13 H 1.2929(10) 0.17469(17) 0.5551(5) 0.0461(7) Uiso 1.000000 GR .
Hr H 1.2995(9) 0.0930(6) 0.5565(5) 0.0461(7) Uiso 1.000000 GR .
Hs H 1.1928(2) 0.1055(7) 0.50222(12) 0.0461(7) Uiso 1.000000 GR .
C02F C 0.21381(19) 0.59103(12) 0.61255(13) 0.0311(5) Uani 1.000000 . .
H02j H 0.2819(7) 0.61290(18) 0.6546(5) 0.0467(7) Uiso 1.000000 GR .
H02k H 0.1673(4) 0.5523(4) 0.6191(9) 0.0467(7) Uiso 1.000000 GR .
H02l H 0.2411(11) 0.5665(6) 0.5621(3) 0.0467(7) Uiso 1.000000 GR .
C02G C 0.71568(19) 0.63090(14) 0.59334(13) 0.0342(5) Uani 1.000000 . .
H02m H 0.7765(3) 0.6488(8) 0.63983(14) 0.0514(8) Uiso 1.000000 GR .
H02n H 0.7099(4) 0.57422(15) 0.5648(8) 0.0514(8) Uiso 1.000000 GR .
H02o H 0.7365(7) 0.6528(7) 0.5596(7) 0.0514(8) Uiso 1.000000 GR .
C02H C 0.06400(19) 0.94826(13) 0.90931(14) 0.0369(6) Uani 1.000000 . .
H02p H 0.0131(8) 0.9462(7) 0.86350(14) 0.0554(9) Uiso 1.000000 GR .
H02q H 0.0171(9) 0.9318(6) 0.9386(8) 0.0554(9) Uiso 1.000000 GR .
H02r H 0.0995(2) 1.00138(19) 0.9428(8) 0.0554(9) Uiso 1.000000 GR .
C02I C 0.33695(19) 0.69685(13) 0.87534(14) 0.0329(5) Uani 1.000000 . .
H02s H 0.2932(2) 0.7046(8) 0.8327(6) 0.0494(8) Uiso 1.000000 GR .
H02t H 0.3212(3) 0.6430(3) 0.8651(9) 0.0494(8) Uiso 1.000000 GR .
H02u H 0.3119(3) 0.7316(6) 0.9247(3) 0.0494(8) Uiso 1.000000 GR .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Co 0.35655 0.96576 12.28410 7.34090 4.00340 2.34880 4.27910 0.27840 13.53590
71.16920 1.01180005074
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.08192 0.07060 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
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 Co1 N1 164.31(7) . . ?
N4 Co2 N3 160.30(7) . . ?
C1 Si1 N1 100.73(7) . . ?
C00R Si1 N1 111.80(8) . . ?
C00R Si1 C1 112.36(8) . . ?
C01S Si1 N1 117.49(8) . . ?
C01S Si1 C1 107.89(9) . . ?
C01S Si1 C00R 106.57(9) . . ?
C3 Si3 N3 104.66(8) . . ?
C00U Si3 N3 111.95(8) . . ?
C00U Si3 C3 109.08(9) . . ?
C01O Si3 N3 114.83(8) . . ?
C01O Si3 C3 108.02(9) . . ?
C01O Si3 C00U 108.08(9) . . ?
C2 Si2 N2 104.70(8) . . ?
C015 Si2 N2 111.39(8) . . ?
C015 Si2 C2 109.28(8) . . ?
C01J Si2 N2 115.32(8) . . ?
C01J Si2 C2 108.19(9) . . ?
C01J Si2 C015 107.78(9) . . ?
C4 Si4 N4 100.66(7) . . ?
C01Z Si4 N4 117.17(8) . . ?
C01Z Si4 C4 107.60(9) . . ?
C02C Si4 N4 112.97(9) . . ?
C02C Si4 C4 110.93(9) . . ?
C02C Si4 C01Z 107.24(11) . . ?
Si1 N1 Co1 114.35(8) . . ?
C00B N1 Co1 120.22(11) . . ?
C00B N1 Si1 125.30(11) . . ?
Si3 N3 Co2 120.28(8) . . ?
C00E N3 Co2 115.19(11) . . ?
C00E N3 Si3 124.52(11) . . ?
Si2 N2 Co1 121.63(8) . . ?
C00C N2 Co1 114.81(11) . . ?
C00C N2 Si2 123.56(11) . . ?
Si4 N4 Co2 111.85(8) . . ?
C00G N4 Co2 120.99(11) . . ?
C00G N4 Si4 126.90(11) . . ?
C00D C00B N1 119.70(16) . . ?
C00M C00B N1 120.40(15) . . ?
C00M C00B C00D 119.85(16) . . ?
C00W C00C N2 120.29(16) . . ?
C00Z C00C N2 120.82(16) . . ?
C00Z C00C C00W 118.84(16) . . ?
C010 C00D C00B 121.80(16) . . ?
C01C C00D C00B 118.81(17) . . ?
C01C C00D C010 119.36(16) . . ?
C00H C00E N3 120.52(15) . . ?
C00K C00E N3 120.67(15) . . ?
C00K C00E C00H 118.75(16) . . ?
C00Q C4 Si4 120.90(13) . . ?
C017 C4 Si4 122.13(13) . . ?
C017 C4 C00Q 116.97(16) . . ?
C00O C00G N4 120.30(16) . . ?
C00V C00G N4 120.31(16) . . ?
C00V C00G C00O 119.32(16) . . ?
C00J C00H C00E 119.34(16) . . ?
C018 C00H C00E 122.64(16) . . ?
C018 C00H C00J 118.00(16) . . ?
C00L C1 Si1 121.04(13) . . ?
C01K C1 Si1 122.24(14) . . ?
C01K C1 C00L 116.72(16) . . ?
H00J C00J C00H 119.05(11) . . ?
C00T C00J C00H 121.91(17) . . ?
C00T C00J H00J 119.05(11) . . ?
C00S C00K C00E 119.12(16) . . ?
C01I C00K C00E 122.70(16) . . ?
C01I C00K C00S 118.09(16) . . ?
H00L C00L C1 119.09(10) . . ?
C016 C00L C1 121.83(17) . . ?
C016 C00L H00L 119.09(11) . . ?
C012 C00M C00B 122.73(16) . . ?
C013 C00M C00B 118.74(16) . . ?
C013 C00M C012 118.51(16) . . ?
C00Y C2 Si2 120.80(14) . . ?
C01P C2 Si2 122.36(15) . . ?
C01P C2 C00Y 116.81(17) . . ?
C01E C00O C00G 119.11(17) . . ?
C01G C00O C00G 122.36(16) . . ?
C01G C00O C01E 118.50(17) . . ?
C01B C3 Si3 121.08(14) . . ?
C01Q C3 Si3 122.07(15) . . ?
C01Q C3 C01B 116.81(18) . . ?
H00Q C00Q C4 119.19(10) . . ?
C019 C00Q C4 121.63(17) . . ?
C019 C00Q H00Q 119.19(11) . . ?
H00a C00R Si1 109.5 . . ?
H00b C00R Si1 109.5 . . ?
H00b C00R H00a 109.5 . . ?
H00c C00R Si1 109.5 . . ?
H00c C00R H00a 109.5 . . ?
H00c C00R H00b 109.5 . . ?
H00S C00S C00K 118.96(11) . . ?
C00T C00S C00K 122.08(17) . . ?
C00T C00S H00S 118.96(11) . . ?
C00S C00T C00J 118.79(17) . . ?
H00T C00T C00J 120.60(11) . . ?
H00T C00T C00S 120.60(11) . . ?
H00d C00U Si3 109.5 . . ?
H00e C00U Si3 109.5 . . ?
H00e C00U H00d 109.5 . . ?
H00f C00U Si3 109.5 . . ?
H00f C00U H00d 109.5 . . ?
H00f C00U H00e 109.5 . . ?
C011 C00V C00G 121.84(16) . . ?
C01A C00V C00G 119.19(17) . . ?
C01A C00V C011 118.96(16) . . ?
C00X C00W C00C 122.14(16) . . ?
C01L C00W C00C 119.50(18) . . ?
C01L C00W C00X 118.34(17) . . ?
H00X C00X C00W 108.07(10) . . ?
C028 C00X C00W 110.39(16) . . ?
C028 C00X H00X 108.07(11) . . ?
C02G C00X C00W 112.11(16) . . ?
C02G C00X H00X 108.07(12) . . ?
C02G C00X C028 110.00(17) . . ?
H00Y C00Y C2 119.22(11) . . ?
C01Y C00Y C2 121.56(19) . . ?
C01Y C00Y H00Y 119.22(12) . . ?
C01F C00Z C00C 118.99(17) . . ?
C01R C00Z C00C 123.15(16) . . ?
C01R C00Z C01F 117.77(17) . . ?
H010 C010 C00D 107.59(10) . . ?
C02B C010 C00D 111.39(17) . . ?
C02B C010 H010 107.59(11) . . ?
C02H C010 C00D 112.15(15) . . ?
C02H C010 H010 107.59(12) . . ?
C02H C010 C02B 110.31(17) . . ?
H011 C011 C00V 107.58(9) . . ?
C025 C011 C00V 112.15(16) . . ?
C025 C011 H011 107.58(11) . . ?
C02A C011 C00V 111.46(16) . . ?
C02A C011 H011 107.58(11) . . ?
C02A C011 C025 110.27(17) . . ?
H012 C012 C00M 107.70(10) . . ?
C01T C012 C00M 112.56(15) . . ?
C01T C012 H012 107.70(10) . . ?
C02F C012 C00M 111.04(15) . . ?
C02F C012 H012 107.70(11) . . ?
C02F C012 C01T 109.94(16) . . ?
H013 C013 C00M 119.21(11) . . ?
C01M C013 C00M 121.58(18) . . ?
C01M C013 H013 119.21(11) . . ?
C019 C014 H014 120.00(11) . . ?
C01W C014 H014 120.00(11) . . ?
C01W C014 C019 119.99(17) . . ?
H01a C015 Si2 109.5 . . ?
H01b C015 Si2 109.5 . . ?
H01b C015 H01a 109.5 . . ?
H01c C015 Si2 109.5 . . ?
H01c C015 H01a 109.5 . . ?
H01c C015 H01b 109.5 . . ?
H016 C016 C00L 120.13(11) . . ?
C01D C016 C00L 119.74(18) . . ?
C01D C016 H016 120.13(11) . . ?
H017 C017 C4 119.24(10) . . ?
C01W C017 C4 121.51(17) . . ?
C01W C017 H017 119.24(11) . . ?
H018 C018 C00H 108.05(10) . . ?
C021 C018 C00H 111.90(15) . . ?
C021 C018 H018 108.05(11) . . ?
C022 C018 C00H 110.80(15) . . ?
C022 C018 H018 108.05(10) . . ?
C022 C018 C021 109.85(16) . . ?
C014 C019 C00Q 119.57(17) . . ?
H019 C019 C00Q 120.22(11) . . ?
H019 C019 C014 120.22(11) . . ?
H01w C01A C00V 119.35(11) . . ?
C01H C01A C00V 121.30(18) . . ?
C01H C01A H01w 119.35(11) . . ?
H01z C01B C3 119.07(11) . . ?
C01V C01B C3 121.86(19) . . ?
C01V C01B H01z 119.07(12) . . ?
H01d C01C C00D 119.20(11) . . ?
C01M C01C C00D 121.60(17) . . ?
C01M C01C H01d 119.20(11) . . ?
H01e C01D C016 120.08(11) . . ?
C024 C01D C016 119.85(18) . . ?
C024 C01D H01e 120.08(11) . . ?
H01 C01E C00O 119.28(11) . . ?
C01H C01E C00O 121.45(18) . . ?
C01H C01E H01 119.28(11) . . ?
H01F C01F C00Z 119.02(12) . . ?
C01N C01F C00Z 121.95(19) . . ?
C01N C01F H01F 119.02(12) . . ?
H1 C01G C00O 107.78(10) . . ?
C029 C01G C00O 111.22(16) . . ?
C029 C01G H1 107.78(11) . . ?
C02E C01G C00O 111.64(16) . . ?
C02E C01G H1 107.78(11) . . ?
C02E C01G C029 110.48(16) . . ?
C01E C01H C01A 119.62(17) . . ?
H2 C01H C01A 120.19(11) . . ?
H2 C01H C01E 120.19(11) . . ?
H3 C01I C00K 108.35(10) . . ?
C020 C01I C00K 110.08(15) . . ?
C020 C01I H3 108.35(11) . . ?
C023 C01I C00K 112.00(16) . . ?
C023 C01I H3 108.35(11) . . ?
C023 C01I C020 109.60(16) . . ?
H01g C01J Si2 109.5 . . ?
H01h C01J Si2 109.5 . . ?
H01h C01J H01g 109.5 . . ?
H01i C01J Si2 109.5 . . ?
H01i C01J H01g 109.5 . . ?
H01i C01J H01h 109.5 . . ?
H01K C01K C1 119.18(11) . . ?
C024 C01K C1 121.64(18) . . ?
C024 C01K H01K 119.18(12) . . ?
H01L C01L C00W 119.17(11) . . ?
C01N C01L C00W 121.67(18) . . ?
C01N C01L H01L 119.17(11) . . ?
C01C C01M C013 119.42(17) . . ?
H01M C01M C013 120.29(11) . . ?
H01M C01M C01C 120.29(11) . . ?
C01L C01N C01F 119.02(18) . . ?
H01N C01N C01F 120.49(12) . . ?
H01N C01N C01L 120.49(11) . . ?
H4 C01O Si3 109.5 . . ?
H C01O Si3 109.5 . . ?
H C01O H4 109.5 . . ?
Ha C01O Si3 109.5 . . ?
Ha C01O H4 109.5 . . ?
Ha C01O H 109.5 . . ?
H01P C01P C2 119.23(12) . . ?
C01U C01P C2 121.5(2) . . ?
C01U C01P H01P 119.23(13) . . ?
H5 C01Q C3 119.18(12) . . ?
C026 C01Q C3 121.64(19) . . ?
C026 C01Q H5 119.18(13) . . ?
H01R C01R C00Z 108.23(10) . . ?
C02D C01R C00Z 112.37(16) . . ?
C02D C01R H01R 108.23(11) . . ?
C02I C01R C00Z 109.88(16) . . ?
C02I C01R H01R 108.23(11) . . ?
C02I C01R C02D 109.79(18) . . ?
H01j C01S Si1 109.5 . . ?
H01o C01S Si1 109.5 . . ?
H01o C01S H01j 109.5 . . ?
H01q C01S Si1 109.5 . . ?
H01q C01S H01j 109.5 . . ?
H01q C01S H01o 109.5 . . ?
H01s C01T C012 109.5 . . ?
H01t C01T C012 109.5 . . ?
H01t C01T H01s 109.5 . . ?
H01u C01T C012 109.5 . . ?
H01u C01T H01s 109.5 . . ?
H01u C01T H01t 109.5 . . ?
H01v C01U C01P 119.96(13) . . ?
C01X C01U C01P 120.1(2) . . ?
C01X C01U H01v 119.96(12) . . ?
H6 C01V C01B 120.12(12) . . ?
C027 C01V C01B 119.8(2) . . ?
C027 C01V H6 120.12(13) . . ?
C017 C01W C014 120.31(18) . . ?
H7 C01W C014 119.85(11) . . ?
H7 C01W C017 119.85(11) . . ?
H01X C01X C01U 120.07(12) . . ?
C01Y C01X C01U 119.86(19) . . ?
C01Y C01X H01X 120.07(13) . . ?
C01X C01Y C00Y 120.1(2) . . ?
H01Y C01Y C00Y 119.93(12) . . ?
H01Y C01Y C01X 119.93(13) . . ?
H8 C01Z Si4 109.5 . . ?
Hb C01Z Si4 109.5 . . ?
Hb C01Z H8 109.5 . . ?
Hc C01Z Si4 109.5 . . ?
Hc C01Z H8 109.5 . . ?
Hc C01Z Hb 109.5 . . ?
H02v C020 C01I 109.5 . . ?
H02w C020 C01I 109.5 . . ?
H02w C020 H02v 109.5 . . ?
H02x C020 C01I 109.5 . . ?
H02x C020 H02v 109.5 . . ?
H02x C020 H02w 109.5 . . ?
H02y C021 C018 109.5 . . ?
Hd C021 C018 109.5 . . ?
Hd C021 H02y 109.5 . . ?
He C021 C018 109.5 . . ?
He C021 H02y 109.5 . . ?
He C021 Hd 109.5 . . ?
H02z C022 C018 109.5 . . ?
Hf C022 C018 109.5 . . ?
Hf C022 H02z 109.5 . . ?
Hg C022 C018 109.5 . . ?
Hg C022 H02z 109.5 . . ?
Hg C022 Hf 109.5 . . ?
H02 C023 C01I 109.5 . . ?
Hh C023 C01I 109.5 . . ?
Hh C023 H02 109.5 . . ?
Hi C023 C01I 109.5 . . ?
Hi C023 H02 109.5 . . ?
Hi C023 Hh 109.5 . . ?
C01K C024 C01D 120.22(18) . . ?
H024 C024 C01D 119.89(11) . . ?
H024 C024 C01K 119.89(12) . . ?
H9 C025 C011 109.5 . . ?
Hj C025 C011 109.5 . . ?
Hj C025 H9 109.5 . . ?
Hk C025 C011 109.5 . . ?
Hk C025 H9 109.5 . . ?
Hk C025 Hj 109.5 . . ?
H026 C026 C01Q 119.98(13) . . ?
C027 C026 C01Q 120.0(2) . . ?
C027 C026 H026 119.98(12) . . ?
C026 C027 C01V 119.9(2) . . ?
H027 C027 C01V 120.06(13) . . ?
H027 C027 C026 120.06(12) . . ?
H02a C028 C00X 109.5 . . ?
H02b C028 C00X 109.5 . . ?
H02b C028 H02a 109.5 . . ?
H02c C028 C00X 109.5 . . ?
H02c C028 H02a 109.5 . . ?
H02c C028 H02b 109.5 . . ?
H10 C029 C01G 109.5 . . ?
Hl C029 C01G 109.5 . . ?
Hl C029 H10 109.5 . . ?
Hm C029 C01G 109.5 . . ?
Hm C029 H10 109.5 . . ?
Hm C029 Hl 109.5 . . ?
H11 C02A C011 109.5 . . ?
Hn C02A C011 109.5 . . ?
Hn C02A H11 109.5 . . ?
Ho C02A C011 109.5 . . ?
Ho C02A H11 109.5 . . ?
Ho C02A Hn 109.5 . . ?
H02d C02B C010 109.5 . . ?
H02e C02B C010 109.5 . . ?
H02e C02B H02d 109.5 . . ?
H02f C02B C010 109.5 . . ?
H02f C02B H02d 109.5 . . ?
H02f C02B H02e 109.5 . . ?
H12 C02C Si4 109.5 . . ?
Hp C02C Si4 109.5 . . ?
Hp C02C H12 109.5 . . ?
Hq C02C Si4 109.5 . . ?
Hq C02C H12 109.5 . . ?
Hq C02C Hp 109.5 . . ?
H02g C02D C01R 109.5 . . ?
H02h C02D C01R 109.5 . . ?
H02h C02D H02g 109.5 . . ?
H02i C02D C01R 109.5 . . ?
H02i C02D H02g 109.5 . . ?
H02i C02D H02h 109.5 . . ?
H13 C02E C01G 109.5 . . ?
Hr C02E C01G 109.5 . . ?
Hr C02E H13 109.5 . . ?
Hs C02E C01G 109.5 . . ?
Hs C02E H13 109.5 . . ?
Hs C02E Hr 109.5 . . ?
H02j C02F C012 109.5 . . ?
H02k C02F C012 109.5 . . ?
H02k C02F H02j 109.5 . . ?
H02l C02F C012 109.5 . . ?
H02l C02F H02j 109.5 . . ?
H02l C02F H02k 109.5 . . ?
H02m C02G C00X 109.5 . . ?
H02n C02G C00X 109.5 . . ?
H02n C02G H02m 109.5 . . ?
H02o C02G C00X 109.5 . . ?
H02o C02G H02m 109.5 . . ?
H02o C02G H02n 109.5 . . ?
H02p C02H C010 109.5 . . ?
H02q C02H C010 109.5 . . ?
H02q C02H H02p 109.5 . . ?
H02r C02H C010 109.5 . . ?
H02r C02H H02p 109.5 . . ?
H02r C02H H02q 109.5 . . ?
H02s C02I C01R 109.5 . . ?
H02t C02I C01R 109.5 . . ?
H02t C02I H02s 109.5 . . ?
H02u C02I C01R 109.5 . . ?
H02u C02I H02s 109.5 . . ?
H02u C02I H02t 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
Co1 N1 1.8610(15) . ?
Co1 N2 1.8562(15) . ?
Co2 N3 1.8561(15) . ?
Co2 N4 1.8626(15) . ?
Si1 N1 1.7163(15) . ?
Si1 C1 1.8828(18) . ?
Si1 C00R 1.8686(19) . ?
Si1 C01S 1.865(2) . ?
Si3 N3 1.7233(15) . ?
Si3 C3 1.8859(19) . ?
Si3 C00U 1.8719(19) . ?
Si3 C01O 1.8679(19) . ?
Si2 N2 1.7254(15) . ?
Si2 C2 1.8808(19) . ?
Si2 C015 1.8721(18) . ?
Si2 C01J 1.8675(19) . ?
Si4 N4 1.7145(15) . ?
Si4 C4 1.8800(18) . ?
Si4 C01Z 1.867(2) . ?
Si4 C02C 1.865(2) . ?
N1 C00B 1.431(2) . ?
N3 C00E 1.434(2) . ?
N2 C00C 1.437(2) . ?
N4 C00G 1.426(2) . ?
C00B C00D 1.418(2) . ?
C00B C00M 1.415(2) . ?
C00C C00W 1.418(2) . ?
C00C C00Z 1.417(3) . ?
C00D C010 1.518(3) . ?
C00D C01C 1.395(3) . ?
C00E C00H 1.420(2) . ?
C00E C00K 1.422(2) . ?
C4 C00Q 1.404(2) . ?
C4 C017 1.401(2) . ?
C00G C00O 1.417(3) . ?
C00G C00V 1.414(2) . ?
C00H C00J 1.393(3) . ?
C00H C018 1.515(2) . ?
C1 C00L 1.402(2) . ?
C1 C01K 1.403(3) . ?
C00J H00J 0.9500 . ?
C00J C00T 1.383(3) . ?
C00K C00S 1.394(3) . ?
C00K C01I 1.519(2) . ?
C00L H00L 0.9500 . ?
C00L C016 1.391(2) . ?
C00M C012 1.519(2) . ?
C00M C013 1.398(3) . ?
C2 C00Y 1.405(3) . ?
C2 C01P 1.404(3) . ?
C00O C01E 1.392(2) . ?
C00O C01G 1.523(3) . ?
C3 C01B 1.398(3) . ?
C3 C01Q 1.401(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C019 1.391(3) . ?
C00R H00a 0.9800 . ?
C00R H00b 0.9800 . ?
C00R H00c 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.380(3) . ?
C00T H00T 0.9500 . ?
C00U H00d 0.9800 . ?
C00U H00e 0.9800 . ?
C00U H00f 0.9800 . ?
C00V C011 1.518(3) . ?
C00V C01A 1.394(2) . ?
C00W C00X 1.520(3) . ?
C00W C01L 1.390(3) . ?
C00X H00X 1.0000 . ?
C00X C028 1.533(3) . ?
C00X C02G 1.534(3) . ?
C00Y H00Y 0.9500 . ?
C00Y C01Y 1.385(3) . ?
C00Z C01F 1.397(3) . ?
C00Z C01R 1.515(3) . ?
C010 H010 1.0000 . ?
C010 C02B 1.534(3) . ?
C010 C02H 1.529(3) . ?
C011 H011 1.0000 . ?
C011 C025 1.530(3) . ?
C011 C02A 1.534(3) . ?
C012 H012 1.0000 . ?
C012 C01T 1.533(3) . ?
C012 C02F 1.531(3) . ?
C013 H013 0.9500 . ?
C013 C01M 1.384(3) . ?
C014 H014 0.9500 . ?
C014 C019 1.383(3) . ?
C014 C01W 1.381(3) . ?
C015 H01a 0.9800 . ?
C015 H01b 0.9800 . ?
C015 H01c 0.9800 . ?
C016 H016 0.9500 . ?
C016 C01D 1.383(3) . ?
C017 H017 0.9500 . ?
C017 C01W 1.381(3) . ?
C018 H018 1.0000 . ?
C018 C021 1.537(3) . ?
C018 C022 1.536(3) . ?
C019 H019 0.9500 . ?
C01A H01w 0.9500 . ?
C01A C01H 1.381(3) . ?
C01B H01z 0.9500 . ?
C01B C01V 1.392(3) . ?
C01C H01d 0.9500 . ?
C01C C01M 1.382(3) . ?
C01D H01e 0.9500 . ?
C01D C024 1.382(3) . ?
C01E H01 0.9500 . ?
C01E C01H 1.378(3) . ?
C01F H01F 0.9500 . ?
C01F C01N 1.377(3) . ?
C01G H1 1.0000 . ?
C01G C029 1.534(3) . ?
C01G C02E 1.536(3) . ?
C01H H2 0.9500 . ?
C01I H3 1.0000 . ?
C01I C020 1.538(3) . ?
C01I C023 1.531(3) . ?
C01J H01g 0.9800 . ?
C01J H01h 0.9800 . ?
C01J H01i 0.9800 . ?
C01K H01K 0.9500 . ?
C01K C024 1.385(3) . ?
C01L H01L 0.9500 . ?
C01L C01N 1.381(3) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01O H4 0.9800 . ?
C01O H 0.9800 . ?
C01O Ha 0.9800 . ?
C01P H01P 0.9500 . ?
C01P C01U 1.386(3) . ?
C01Q H5 0.9500 . ?
C01Q C026 1.388(3) . ?
C01R H01R 1.0000 . ?
C01R C02D 1.526(3) . ?
C01R C02I 1.541(3) . ?
C01S H01j 0.9800 . ?
C01S H01o 0.9800 . ?
C01S H01q 0.9800 . ?
C01T H01s 0.9800 . ?
C01T H01t 0.9800 . ?
C01T H01u 0.9800 . ?
C01U H01v 0.9500 . ?
C01U C01X 1.382(3) . ?
C01V H6 0.9500 . ?
C01V C027 1.381(3) . ?
C01W H7 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C01Y 1.380(3) . ?
C01Y H01Y 0.9500 . ?
C01Z H8 0.9800 . ?
C01Z Hb 0.9800 . ?
C01Z Hc 0.9800 . ?
C020 H02v 0.9800 . ?
C020 H02w 0.9800 . ?
C020 H02x 0.9800 . ?
C021 H02y 0.9800 . ?
C021 Hd 0.9800 . ?
C021 He 0.9800 . ?
C022 H02z 0.9800 . ?
C022 Hf 0.9800 . ?
C022 Hg 0.9800 . ?
C023 H02 0.9800 . ?
C023 Hh 0.9800 . ?
C023 Hi 0.9800 . ?
C024 H024 0.9500 . ?
C025 H9 0.9800 . ?
C025 Hj 0.9800 . ?
C025 Hk 0.9800 . ?
C026 H026 0.9500 . ?
C026 C027 1.383(3) . ?
C027 H027 0.9500 . ?
C028 H02a 0.9800 . ?
C028 H02b 0.9800 . ?
C028 H02c 0.9800 . ?
C029 H10 0.9800 . ?
C029 Hl 0.9800 . ?
C029 Hm 0.9800 . ?
C02A H11 0.9800 . ?
C02A Hn 0.9800 . ?
C02A Ho 0.9800 . ?
C02B H02d 0.9800 . ?
C02B H02e 0.9800 . ?
C02B H02f 0.9800 . ?
C02C H12 0.9800 . ?
C02C Hp 0.9800 . ?
C02C Hq 0.9800 . ?
C02D H02g 0.9800 . ?
C02D H02h 0.9800 . ?
C02D H02i 0.9800 . ?
C02E H13 0.9800 . ?
C02E Hr 0.9800 . ?
C02E Hs 0.9800 . ?
C02F H02j 0.9800 . ?
C02F H02k 0.9800 . ?
C02F H02l 0.9800 . ?
C02G H02m 0.9800 . ?
C02G H02n 0.9800 . ?
C02G H02o 0.9800 . ?
C02H H02p 0.9800 . ?
C02H H02q 0.9800 . ?
C02H H02r 0.9800 . ?
C02I H02s 0.9800 . ?
C02I H02t 0.9800 . ?
C02I H02u 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
Co1 N1 C00B C00D 97.85(13) . . . . ?
Co1 N1 C00B C00M -79.76(14) . . . . ?
Co1 N2 C00C C00W 89.97(13) . . . . ?
Co1 N2 C00C C00Z -87.49(13) . . . . ?
Co2 N3 C00E C00H -87.86(13) . . . . ?
Co2 N3 C00E C00K 89.36(13) . . . . ?
Co2 N4 C00G C00O 76.70(14) . . . . ?
Co2 N4 C00G C00V -100.26(14) . . . . ?
Si1 N1 C00B C00D -86.53(15) . . . . ?
Si1 N1 C00B C00M 95.85(15) . . . . ?
Si1 C1 C00L C016 -179.76(14) . . . . ?
Si1 C1 C01K C024 179.90(15) . . . . ?
Si3 N3 C00E C00H 90.60(14) . . . . ?
Si3 N3 C00E C00K -92.18(14) . . . . ?
Si3 C3 C01B C01V -179.12(15) . . . . ?
Si3 C3 C01Q C026 178.31(16) . . . . ?
Si2 N2 C00C C00W -89.66(15) . . . . ?
Si2 N2 C00C C00Z 92.87(15) . . . . ?
Si2 C2 C00Y C01Y 179.12(14) . . . . ?
Si2 C2 C01P C01U -178.67(15) . . . . ?
Si4 N4 C00G C00O -97.00(15) . . . . ?
Si4 N4 C00G C00V 86.04(15) . . . . ?
Si4 C4 C00Q C019 -179.39(14) . . . . ?
Si4 C4 C017 C01W 178.37(15) . . . . ?
N1 C00B C00D C010 1.15(19) . . . . ?
N1 C00B C00D C01C -176.93(16) . . . . ?
N1 C00B C00M C012 -0.85(19) . . . . ?
N1 C00B C00M C013 177.32(16) . . . . ?
N3 C00E C00H C00J 176.63(16) . . . . ?
N3 C00E C00H C018 -1.63(19) . . . . ?
N3 C00E C00K C00S -177.62(16) . . . . ?
N3 C00E C00K C01I -1.03(19) . . . . ?
N2 C00C C00W C00X 0.99(19) . . . . ?
N2 C00C C00W C01L -177.10(16) . . . . ?
N2 C00C C00Z C01F 178.35(16) . . . . ?
N2 C00C C00Z C01R 1.67(19) . . . . ?
N4 C00G C00O C01E -177.00(16) . . . . ?
N4 C00G C00O C01G 1.17(19) . . . . ?
N4 C00G C00V C011 -2.53(19) . . . . ?
N4 C00G C00V C01A 176.33(16) . . . . ?
C00B C00D C010 C02B -112.11(18) . . . . ?
C00B C00D C010 C02H 123.70(19) . . . . ?
C00B C00D C01C C01M -0.5(2) . . . . ?
C00B C00M C012 C01T -127.50(18) . . . . ?
C00B C00M C012 C02F 108.77(18) . . . . ?
C00B C00M C013 C01M -0.4(2) . . . . ?
C00C C00W C00X C028 -111.38(18) . . . . ?
C00C C00W C00X C02G 125.61(18) . . . . ?
C00C C00W C01L C01N -1.0(2) . . . . ?
C00C C00Z C01F C01N -1.6(2) . . . . ?
C00C C00Z C01R C02D -129.94(19) . . . . ?
C00C C00Z C01R C02I 107.50(19) . . . . ?
C00D C01C C01M C013 -0.2(2) . . . . ?
C00E C00H C00J C00T 0.9(2) . . . . ?
C00E C00H C018 C021 -123.01(18) . . . . ?
C00E C00H C018 C022 114.01(18) . . . . ?
C00E C00K C00S C00T 1.2(2) . . . . ?
C00E C00K C01I C020 -108.22(18) . . . . ?
C00E C00K C01I C023 129.57(18) . . . . ?
C4 C00Q C019 C014 1.0(2) . . . . ?
C4 C017 C01W C014 1.0(2) . . . . ?
C00G C00O C01E C01H 0.6(2) . . . . ?
C00G C00O C01G C029 -114.72(18) . . . . ?
C00G C00O C01G C02E 121.38(19) . . . . ?
C00G C00V C011 C025 116.90(19) . . . . ?
C00G C00V C011 C02A -118.91(18) . . . . ?
C00G C00V C01A C01H 0.8(2) . . . . ?
C00H C00J C00T C00S -0.1(2) . . . . ?
C1 C00L C016 C01D 0.2(2) . . . . ?
C1 C01K C024 C01D -0.5(2) . . . . ?
C00J C00T C00S C00K -0.9(2) . . . . ?
C00L C016 C01D C024 0.1(2) . . . . ?
C00M C013 C01M C01C 0.6(2) . . . . ?
C2 C00Y C01Y C01X -0.4(2) . . . . ?
C2 C01P C01U C01X -0.5(2) . . . . ?
C00O C01E C01H C01A -0.5(2) . . . . ?
C3 C01B C01V C027 0.9(2) . . . . ?
C3 C01Q C026 C027 0.7(2) . . . . ?
C00Q C019 C014 C01W -1.2(2) . . . . ?
C00V C01A C01H C01E -0.2(2) . . . . ?
C00W C01L C01N C01F 0.3(2) . . . . ?
C00Y C01Y C01X C01U -0.7(2) . . . . ?
C00Z C01F C01N C01L 1.1(2) . . . . ?
C016 C01D C024 C01K 0.0(2) . . . . ?
C01B C01V C027 C026 0.4(2) . . . . ?
C01P C01U C01X C01Y 1.2(2) . . . . ?
C01Q C026 C027 C01V -1.2(2) . . . . ?
loop_
_atom_site_anharm_gc_c_label
_atom_site_anharm_gc_c_111
_atom_site_anharm_gc_c_112
_atom_site_anharm_gc_c_113
_atom_site_anharm_gc_c_122
_atom_site_anharm_gc_c_123
_atom_site_anharm_gc_c_133
_atom_site_anharm_gc_c_222
_atom_site_anharm_gc_c_223
_atom_site_anharm_gc_c_233
_atom_site_anharm_gc_c_333
Co1 0.00000011(8) 0.00000002(3) 0.00000006(3) 0.00000007(2) 0.000000069(18)
0.00000010(3) 0.00000019(3) 0.00000029(2) 0.00000060(2) 0.00000140(4)
Co2 -0.00000013(8) 0.00000027(3) 0.00000024(3) -0.00000041(2) -0.00000009(2)
0.00000029(3) 0.00000126(4) 0.00000069(2) 0.00000061(2) 0.00000110(4)
loop_
_atom_site_anharm_gc_d_label
_atom_site_anharm_gc_d_1111
_atom_site_anharm_gc_d_1112
_atom_site_anharm_gc_d_1113
_atom_site_anharm_gc_d_1122
_atom_site_anharm_gc_d_1123
_atom_site_anharm_gc_d_1133
_atom_site_anharm_gc_d_1222
_atom_site_anharm_gc_d_1223
_atom_site_anharm_gc_d_1233
_atom_site_anharm_gc_d_1333
_atom_site_anharm_gc_d_2222
_atom_site_anharm_gc_d_2223
_atom_site_anharm_gc_d_2233
_atom_site_anharm_gc_d_2333
_atom_site_anharm_gc_d_3333
Co1 0.000000041(7) -0.000000002(2) 0.000000003(2) 0.0000000055(11)
0.0000000008(10) 0.0000000038(14) -0.0000000001(10) 0.0000000003(8)
-0.0000000002(9) 0.0000000014(14) 0.0000000102(15) 0.0000000057(10)
0.0000000073(9) 0.0000000115(12) 0.000000026(2)
Co2 0.000000027(7) -0.000000006(2) -0.000000003(3) 0.0000000072(13)
0.0000000033(11) 0.0000000058(15) -0.0000000056(13) -0.0000000040(9)
-0.0000000006(9) 0.0000000070(14) 0.000000026(2) 0.0000000093(12)
0.0000000048(10) 0.0000000071(12) 0.000000022(2)
