#------------------------------------------------------------------------------
#$Date: 2021-09-28 00:57:05 +0200 (mar 28 de sep de 2021) $
#$Revision: 269331 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/84/7708441.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_7708441
loop_
_publ_author_name
'Werner, Simon'
'Vollgraff, Tobias'
'Sundermeyer, Jörg'
_publ_section_title
;
 Rylene- and diaza-rylene-derived cobalt clusters for solid-state
 pyrolysis towards undoped and N-doped carbon nanoparticles
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02276H
_journal_year                    2021
_chemical_formula_moiety         'C58 H40 Co8 N2 O24 Si4, 2(C5 H12)'
_chemical_formula_sum            'C68 H64 Co8 N2 O24 Si4'
_chemical_formula_weight         1877.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-01 deposited with the CCDC.	2021-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.73(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.165(4)
_cell_length_b                   15.847(3)
_cell_length_c                   28.456(6)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.7459
_cell_measurement_theta_min      2.6298
_cell_volume                     8096(3)
_computing_cell_refinement       'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_data_collection       'Bruker Instrument Service v3.0.26'
_computing_data_reduction        'SAINT V8.37A (Bruker AXS Inc., 2015)'
_computing_molecular_graphics
'DIAMOND 4 (H. Putz, K. Brandenburg, Crystal Impact GbR, Kreuzherrenstr. 102, 53227 Bonn, Germany)'
_computing_publication_material
; 
'WinGX 2014.1 (L.J. Farrugia, J. Appl. Cryst. 2012, 45, 849-854)'
'enCIFer (F. H. Allen, O. Johnson, G. P. Shields, B. R. Smith, M. Towler, J. Appl. Cryst. 2004, 37, 335-338.)'
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 Quest (Bruker AXS Inc.)'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            145737
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.752
_diffrn_reflns_theta_min         2.130
_diffrn_source                   'I\mS Microfocus Source'
_exptl_absorpt_coefficient_mu    1.727
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       nugget
_exptl_crystal_F_000             3800
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.168
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         7743
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0184P)²+20.2297P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6867
_reflns_number_total             7743
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02276h2.cif
_cod_data_source_block           SWP217_0m_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7708441
_shelx_shelxl_version_number     2018/3
_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_min   0.621
_shelx_estimated_absorpt_t_max   0.833
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.56992(10) 0.62808(11) 0.34629(6) 0.0091(4) Uani 1 1 d . . . . .
C2 C 0.53477(10) 0.62396(11) 0.29828(6) 0.0088(4) Uani 1 1 d . . . . .
C3 C 0.51702(10) 0.54721(12) 0.27286(7) 0.0115(4) Uani 1 1 d . . . . .
H3 H 0.529388 0.494910 0.288394 0.014 Uiso 1 1 calc R U . . .
C4 C 0.51670(10) 0.70105(11) 0.27443(6) 0.0082(4) Uani 1 1 d . . . . .
C5 C 0.53089(10) 0.77805(11) 0.29909(6) 0.0088(4) Uani 1 1 d . . . . .
C6 C 0.51402(10) 0.85494(12) 0.27350(7) 0.0113(4) Uani 1 1 d . . . . .
H6 H 0.522630 0.907220 0.289749 0.014 Uiso 1 1 calc R U . . .
C7 C 0.56074(10) 0.77426(11) 0.34819(6) 0.0095(4) Uani 1 1 d . . . . .
C8 C 0.56875(10) 0.85112(12) 0.37709(6) 0.0097(4) Uani 1 1 d . . . . .
C9 C 0.58293(10) 0.93449(12) 0.37629(6) 0.0109(4) Uani 1 1 d . . . . .
C10 C 0.59612(10) 0.55114(12) 0.37206(6) 0.0105(4) Uani 1 1 d . . . . .
C11 C 0.58055(11) 0.46973(12) 0.37982(7) 0.0130(4) Uani 1 1 d . . . . .
C12 C 0.41772(11) 0.92374(13) 0.35674(7) 0.0175(4) Uani 1 1 d . . . . .
C13 C 0.48436(11) 1.01683(13) 0.43429(7) 0.0162(4) Uani 1 1 d . . . . .
C14 C 0.44876(11) 0.83788(13) 0.44113(7) 0.0174(4) Uani 1 1 d . . . . .
C15 C 0.64383(11) 0.97096(13) 0.47992(7) 0.0165(4) Uani 1 1 d . . . . .
C16 C 0.60666(11) 0.79764(13) 0.47881(7) 0.0152(4) Uani 1 1 d . . . . .
C17 C 0.71491(12) 0.85603(14) 0.42784(7) 0.0204(5) Uani 1 1 d . . . . .
C18 C 0.69048(11) 0.61633(13) 0.45497(7) 0.0170(4) Uani 1 1 d . . . . .
C19 C 0.54571(12) 0.56636(13) 0.46003(7) 0.0177(4) Uani 1 1 d . . . . .
C20 C 0.65790(12) 0.44539(14) 0.48275(7) 0.0205(5) Uani 1 1 d . . . . .
C21 C 0.72550(12) 0.38196(14) 0.39643(8) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.76535(12) 0.55250(14) 0.37788(8) 0.0226(5) Uani 1 1 d . . . . .
C23 C 0.68341(12) 0.45762(14) 0.30844(8) 0.0235(5) Uani 1 1 d . . . . .
C24 C 0.67025(16) 1.09968(15) 0.38988(9) 0.0364(6) Uani 1 1 d . . . . .
H24A H 0.684950 1.150033 0.373597 0.055 Uiso 1 1 calc R U . . .
H24B H 0.714894 1.070273 0.405359 0.055 Uiso 1 1 calc R U . . .
H24C H 0.639662 1.116394 0.413877 0.055 Uiso 1 1 calc R U . . .
C25 C 0.67475(15) 0.99069(18) 0.30192(9) 0.0384(7) Uani 1 1 d . . . . .
H25A H 0.647357 0.948397 0.281036 0.058 Uiso 1 1 calc R U . . .
H25B H 0.720522 0.965480 0.318804 0.058 Uiso 1 1 calc R U . . .
H25C H 0.687452 1.038512 0.282838 0.058 Uiso 1 1 calc R U . . .
C26 C 0.53217(16) 1.08663(14) 0.31594(9) 0.0339(6) Uani 1 1 d . . . . .
H26A H 0.548160 1.132502 0.296715 0.051 Uiso 1 1 calc R U . . .
H26B H 0.504776 1.110171 0.340039 0.051 Uiso 1 1 calc R U . . .
H26C H 0.499782 1.047899 0.295393 0.051 Uiso 1 1 calc R U . . .
C27 C 0.53895(15) 0.30179(14) 0.42086(8) 0.0310(6) Uani 1 1 d . . . . .
H27A H 0.503859 0.254459 0.416335 0.047 Uiso 1 1 calc R U . . .
H27B H 0.537932 0.327289 0.452128 0.047 Uiso 1 1 calc R U . . .
H27C H 0.589313 0.281308 0.418948 0.047 Uiso 1 1 calc R U . . .
C31 C 0.26531(18) 0.69431(19) 0.22724(11) 0.0491(7) Uani 1 1 d D . . . .
H31A H 0.302710 0.662367 0.212499 0.059 Uiso 1 1 calc R U . A 1
H31B H 0.223109 0.655844 0.229667 0.059 Uiso 1 1 calc R U . A 1
C32 C 0.3004(2) 0.7211(2) 0.27748(12) 0.0560(8) Uani 1 1 d . . . . .
H32A H 0.337870 0.765467 0.274789 0.067 Uiso 1 1 calc R U . . .
H32B H 0.261100 0.746362 0.293618 0.067 Uiso 1 1 calc R U . . .
C33 C 0.33644(15) 0.65270(19) 0.30750(10) 0.0411(7) Uani 1 1 d . . . . .
H33A H 0.375339 0.626965 0.291204 0.049 Uiso 1 1 calc R U . . .
H33B H 0.298823 0.608623 0.310530 0.049 Uiso 1 1 calc R U . . .
C34 C 0.37117(15) 0.67907(18) 0.35604(10) 0.0395(7) Uani 1 1 d . . . . .
H34A H 0.410336 0.720672 0.353613 0.059 Uiso 1 1 calc R U . . .
H34B H 0.392884 0.629709 0.373728 0.059 Uiso 1 1 calc R U . . .
H34C H 0.333168 0.704184 0.372740 0.059 Uiso 1 1 calc R U . . .
Co1 Co 0.49217(2) 0.91497(2) 0.40592(2) 0.01107(6) Uani 1 1 d . . . . .
Co2 Co 0.62291(2) 0.88329(2) 0.43865(2) 0.01089(6) Uani 1 1 d . . . . .
Co3 Co 0.62789(2) 0.52815(2) 0.43896(2) 0.01223(6) Uani 1 1 d . . . . .
Co4 Co 0.68654(2) 0.48044(2) 0.37079(2) 0.01399(7) Uani 1 1 d . . . . .
N1 N 0.58100(8) 0.70118(10) 0.37041(5) 0.0095(3) Uani 1 1 d . . . . .
O1 O 0.37051(9) 0.92932(11) 0.32572(5) 0.0290(4) Uani 1 1 d . . . . .
O2 O 0.48170(9) 1.08105(9) 0.45135(5) 0.0254(3) Uani 1 1 d . . . . .
O3 O 0.42239(9) 0.79037(10) 0.46297(6) 0.0287(4) Uani 1 1 d . . . . .
O4 O 0.65622(9) 1.02457(10) 0.50639(5) 0.0253(3) Uani 1 1 d . . . . .
O5 O 0.59556(8) 0.74611(9) 0.50444(5) 0.0223(3) Uani 1 1 d . . . . .
O6 O 0.77226(9) 0.83898(12) 0.41971(6) 0.0379(4) Uani 1 1 d . . . . .
O7 O 0.73046(8) 0.67118(10) 0.46328(5) 0.0240(3) Uani 1 1 d . . . . .
O8 O 0.49224(9) 0.59090(10) 0.47105(6) 0.0279(4) Uani 1 1 d . . . . .
O9 O 0.67757(9) 0.39525(11) 0.51013(6) 0.0330(4) Uani 1 1 d . . . . .
O10 O 0.74916(10) 0.32049(11) 0.41271(7) 0.0388(4) Uani 1 1 d . . . . .
O11 O 0.81562(9) 0.59587(11) 0.38281(7) 0.0353(4) Uani 1 1 d . . . . .
O12 O 0.68214(10) 0.44335(12) 0.26929(6) 0.0383(4) Uani 1 1 d . . . . .
Si1 Si 0.61564(4) 1.02816(4) 0.34585(2) 0.01977(13) Uani 1 1 d . . . . .
Si2 Si 0.51204(4) 0.38161(4) 0.37399(2) 0.02070(13) Uani 1 1 d . . . . .
C28 C 0.5004(3) 0.3316(2) 0.31525(13) 0.0250(8) Uani 0.697(6) 1 d . U P B 1
H28A H 0.472343 0.369357 0.291785 0.038 Uiso 0.697(6) 1 calc R U P B 1
H28B H 0.473113 0.278405 0.316296 0.038 Uiso 0.697(6) 1 calc R U P B 1
H28C H 0.549411 0.320213 0.306276 0.038 Uiso 0.697(6) 1 calc R U P B 1
C29 C 0.4197(7) 0.4290(8) 0.3834(3) 0.042(2) Uani 0.697(6) 1 d . . P B 1
H29A H 0.405839 0.473944 0.360139 0.062 Uiso 0.697(6) 1 calc R U P B 1
H29B H 0.424117 0.452388 0.415629 0.062 Uiso 0.697(6) 1 calc R U P B 1
H29C H 0.381216 0.385062 0.379467 0.062 Uiso 0.697(6) 1 calc R U P B 1
C30 C 0.2386(3) 0.7643(3) 0.19633(18) 0.0608(13) Uani 0.697(6) 1 d . U P B 1
H30A H 0.280735 0.800091 0.191340 0.091 Uiso 0.697(6) 1 calc R U P B 1
H30B H 0.202868 0.797614 0.211127 0.091 Uiso 0.697(6) 1 calc R U P B 1
H30C H 0.214202 0.742431 0.165672 0.091 Uiso 0.697(6) 1 calc R U P B 1
C35 C 0.5327(6) 0.3206(6) 0.3164(3) 0.0235(12) Uani 0.303(6) 1 d . U P B 2
H35A H 0.500381 0.270901 0.311180 0.035 Uiso 0.303(6) 1 calc R U P B 2
H35B H 0.584939 0.302715 0.320942 0.035 Uiso 0.303(6) 1 calc R U P B 2
H35C H 0.522959 0.358061 0.288792 0.035 Uiso 0.303(6) 1 calc R U P B 2
C36 C 0.1943(7) 0.7435(8) 0.2066(4) 0.0632(16) Uani 0.303(6) 1 d D U P B 2
H36A H 0.175641 0.722618 0.174649 0.095 Uiso 0.303(6) 1 calc R U P B 2
H36B H 0.156200 0.735512 0.227178 0.095 Uiso 0.303(6) 1 calc R U P B 2
H36C H 0.206139 0.803713 0.205046 0.095 Uiso 0.303(6) 1 calc R U P B 2
C37 C 0.4178(17) 0.4249(19) 0.3656(6) 0.036(5) Uani 0.303(6) 1 d . . P B 2
H37A H 0.381677 0.378605 0.363396 0.055 Uiso 0.303(6) 1 calc R U P B 2
H37B H 0.409550 0.458216 0.336298 0.055 Uiso 0.303(6) 1 calc R U P B 2
H37C H 0.411702 0.461028 0.392707 0.055 Uiso 0.303(6) 1 calc R U P B 2
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'
Co Co 0.3494 0.9721 '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'
O O 0.0106 0.0060 '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
N1 C1 C2 122.76(16) . . ?
N1 C1 C10 116.69(16) . . ?
C2 C1 C10 120.55(16) . . ?
C4 C2 C1 117.44(16) . . ?
C4 C2 C3 118.42(17) . . ?
C1 C2 C3 124.15(17) . . ?
C3 C3 C2 121.50(11) 2_655 . ?
C3 C3 H3 119.2 2_655 . ?
C2 C3 H3 119.2 . . ?
C5 C4 C2 119.84(16) . . ?
C5 C4 C4 120.11(11) . 2_655 ?
C2 C4 C4 120.04(10) . 2_655 ?
C4 C5 C7 117.75(16) . . ?
C4 C5 C6 118.37(17) . . ?
C7 C5 C6 123.87(17) . . ?
C6 C6 C5 121.45(11) 2_655 . ?
C6 C6 H6 119.3 2_655 . ?
C5 C6 H6 119.3 . . ?
N1 C7 C5 122.38(16) . . ?
N1 C7 C8 117.11(16) . . ?
C5 C7 C8 120.50(16) . . ?
C9 C8 C7 144.02(18) . . ?
C9 C8 Co2 71.69(11) . . ?
C7 C8 Co2 135.91(14) . . ?
C9 C8 Co1 69.91(11) . . ?
C7 C8 Co1 129.56(13) . . ?
Co2 C8 Co1 77.60(7) . . ?
C8 C9 Si1 149.97(15) . . ?
C8 C9 Co2 68.22(11) . . ?
Si1 C9 Co2 129.98(10) . . ?
C8 C9 Co1 70.54(11) . . ?
Si1 C9 Co1 131.76(10) . . ?
Co2 C9 Co1 76.79(7) . . ?
C11 C10 C1 145.04(18) . . ?
C11 C10 Co3 72.38(12) . . ?
C1 C10 Co3 132.38(14) . . ?
C11 C10 Co4 70.03(11) . . ?
C1 C10 Co4 131.68(13) . . ?
Co3 C10 Co4 77.81(7) . . ?
C10 C11 Si2 149.17(16) . . ?
C10 C11 Co4 70.44(11) . . ?
Si2 C11 Co4 134.45(11) . . ?
C10 C11 Co3 67.65(11) . . ?
Si2 C11 Co3 128.27(10) . . ?
Co4 C11 Co3 76.57(8) . . ?
O1 C12 Co1 179.8(2) . . ?
O2 C13 Co1 177.59(19) . . ?
O3 C14 Co1 179.6(2) . . ?
O4 C15 Co2 178.47(19) . . ?
O5 C16 Co2 178.02(18) . . ?
O6 C17 Co2 178.10(19) . . ?
O7 C18 Co3 177.32(19) . . ?
O8 C19 Co3 176.62(19) . . ?
O9 C20 Co3 178.7(2) . . ?
O10 C21 Co4 179.2(2) . . ?
O11 C22 Co4 178.3(2) . . ?
O12 C23 Co4 179.4(2) . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si2 C27 H27A 109.5 . . ?
Si2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C30 C31 C32 114.0(3) . . ?
C32 C31 C36 114.7(5) . . ?
C30 C31 H31A 108.8 . . ?
C32 C31 H31A 108.8 . . ?
C30 C31 H31B 108.8 . . ?
C32 C31 H31B 108.8 . . ?
H31A C31 H31B 107.7 . . ?
C33 C32 C31 115.0(3) . . ?
C33 C32 H32A 108.5 . . ?
C31 C32 H32A 108.5 . . ?
C33 C32 H32B 108.5 . . ?
C31 C32 H32B 108.5 . . ?
H32A C32 H32B 107.5 . . ?
C32 C33 C34 114.9(3) . . ?
C32 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
C32 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C12 Co1 C13 100.18(9) . . ?
C12 Co1 C14 98.16(9) . . ?
C13 Co1 C14 106.24(9) . . ?
C12 Co1 C9 103.42(9) . . ?
C13 Co1 C9 100.12(8) . . ?
C14 Co1 C9 142.15(8) . . ?
C12 Co1 C8 102.01(8) . . ?
C13 Co1 C8 137.61(8) . . ?
C14 Co1 C8 105.76(8) . . ?
C9 Co1 C8 39.55(8) . . ?
C12 Co1 Co2 151.24(6) . . ?
C13 Co1 Co2 98.53(7) . . ?
C14 Co1 Co2 97.32(7) . . ?
C9 Co1 Co2 51.58(6) . . ?
C8 Co1 Co2 50.25(5) . . ?
C17 Co2 C15 100.67(10) . . ?
C17 Co2 C16 99.85(9) . . ?
C15 Co2 C16 101.59(9) . . ?
C17 Co2 C8 98.02(9) . . ?
C15 Co2 C8 144.02(8) . . ?
C16 Co2 C8 105.14(8) . . ?
C17 Co2 C9 99.72(9) . . ?
C15 Co2 C9 106.07(8) . . ?
C16 Co2 C9 142.24(8) . . ?
C8 Co2 C9 40.09(8) . . ?
C17 Co2 Co1 148.33(7) . . ?
C15 Co2 Co1 100.54(7) . . ?
C16 Co2 Co1 98.60(6) . . ?
C8 Co2 Co1 52.14(6) . . ?
C9 Co2 Co1 51.62(6) . . ?
C19 Co3 C18 100.21(9) . . ?
C19 Co3 C20 100.99(10) . . ?
C18 Co3 C20 105.65(10) . . ?
C19 Co3 C10 97.22(9) . . ?
C18 Co3 C10 100.57(9) . . ?
C20 Co3 C10 144.62(9) . . ?
C19 Co3 C11 99.45(9) . . ?
C18 Co3 C11 137.84(8) . . ?
C20 Co3 C11 106.66(9) . . ?
C10 Co3 C11 39.97(8) . . ?
C19 Co3 Co4 147.67(7) . . ?
C18 Co3 Co4 95.99(7) . . ?
C20 Co3 Co4 101.29(7) . . ?
C10 Co3 Co4 52.09(6) . . ?
C11 Co3 Co4 51.54(6) . . ?
C23 Co4 C22 98.15(10) . . ?
C23 Co4 C21 100.06(10) . . ?
C22 Co4 C21 104.02(10) . . ?
C23 Co4 C11 102.92(10) . . ?
C22 Co4 C11 143.22(9) . . ?
C21 Co4 C11 101.56(9) . . ?
C23 Co4 C10 103.16(9) . . ?
C22 Co4 C10 106.38(9) . . ?
C21 Co4 C10 138.27(9) . . ?
C11 Co4 C10 39.53(8) . . ?
C23 Co4 Co3 151.83(7) . . ?
C22 Co4 Co3 98.45(7) . . ?
C21 Co4 Co3 97.80(7) . . ?
C11 Co4 Co3 51.89(6) . . ?
C10 Co4 Co3 50.11(6) . . ?
C7 N1 C1 119.51(16) . . ?
C24 Si1 C9 110.35(10) . . ?
C24 Si1 C25 110.07(13) . . ?
C9 Si1 C25 108.37(11) . . ?
C24 Si1 C26 108.51(12) . . ?
C9 Si1 C26 108.25(10) . . ?
C25 Si1 C26 111.28(13) . . ?
C37 Si2 C27 119.4(8) . . ?
C28 Si2 C27 110.06(15) . . ?
C37 Si2 C11 109.3(10) . . ?
C28 Si2 C11 112.89(14) . . ?
C27 Si2 C11 110.42(11) . . ?
C28 Si2 C29 108.6(3) . . ?
C27 Si2 C29 108.1(3) . . ?
C11 Si2 C29 106.6(4) . . ?
C37 Si2 C35 111.5(6) . . ?
C27 Si2 C35 101.5(3) . . ?
C11 Si2 C35 103.4(3) . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 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
C1 N1 1.346(2) . ?
C1 C2 1.419(3) . ?
C1 C10 1.465(3) . ?
C2 C4 1.412(3) . ?
C2 C3 1.427(3) . ?
C3 C3 1.353(4) 2_655 ?
C3 H3 0.9500 . ?
C4 C5 1.412(3) . ?
C4 C4 1.430(4) 2_655 ?
C5 C7 1.421(3) . ?
C5 C6 1.429(3) . ?
C6 C6 1.357(4) 2_655 ?
C6 H6 0.9500 . ?
C7 N1 1.344(2) . ?
C7 C8 1.464(3) . ?
C8 C9 1.347(3) . ?
C8 Co2 1.9425(19) . ?
C8 Co1 1.9947(19) . ?
C9 Si1 1.861(2) . ?
C9 Co2 1.9858(19) . ?
C9 Co1 1.9868(19) . ?
C10 C11 1.346(3) . ?
C10 Co3 1.9381(19) . ?
C10 Co4 1.9930(19) . ?
C11 Si2 1.861(2) . ?
C11 Co4 1.988(2) . ?
C11 Co3 1.997(2) . ?
C12 O1 1.137(3) . ?
C12 Co1 1.798(2) . ?
C13 O2 1.132(2) . ?
C13 Co1 1.820(2) . ?
C14 O3 1.128(3) . ?
C14 Co1 1.832(2) . ?
C15 O4 1.135(2) . ?
C15 Co2 1.822(2) . ?
C16 O5 1.133(2) . ?
C16 Co2 1.827(2) . ?
C17 O6 1.134(3) . ?
C17 Co2 1.797(2) . ?
C18 O7 1.134(3) . ?
C18 Co3 1.815(2) . ?
C19 O8 1.134(3) . ?
C19 Co3 1.796(2) . ?
C20 O9 1.132(3) . ?
C20 Co3 1.834(2) . ?
C21 O10 1.135(3) . ?
C21 Co4 1.820(2) . ?
C22 O11 1.134(3) . ?
C22 Co4 1.818(2) . ?
C23 O12 1.134(3) . ?
C23 Co4 1.803(2) . ?
C24 Si1 1.860(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 Si1 1.864(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 Si1 1.868(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 Si2 1.849(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C30 1.452(6) . ?
C31 C32 1.534(4) . ?
C31 C36 1.544(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.471(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.489(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Co1 Co2 2.4674(7) . ?
Co3 Co4 2.4691(7) . ?
Si2 C37 1.83(3) . ?
Si2 C28 1.833(4) . ?
Si2 C29 1.894(13) . ?
Si2 C35 1.986(9) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
N1 C1 C2 C4 5.3(3) . . . . ?
C10 C1 C2 C4 -174.71(16) . . . . ?
N1 C1 C2 C3 -174.95(17) . . . . ?
C10 C1 C2 C3 5.1(3) . . . . ?
C4 C2 C3 C3 -0.7(3) . . . 2_655 ?
C1 C2 C3 C3 179.5(2) . . . 2_655 ?
C1 C2 C4 C5 -2.6(3) . . . . ?
C3 C2 C4 C5 177.57(17) . . . . ?
C1 C2 C4 C4 178.07(19) . . . 2_655 ?
C3 C2 C4 C4 -1.7(3) . . . 2_655 ?
C2 C4 C5 C7 -2.3(3) . . . . ?
C4 C4 C5 C7 176.95(19) 2_655 . . . ?
C2 C4 C5 C6 178.12(17) . . . . ?
C4 C4 C5 C6 -2.6(3) 2_655 . . . ?
C4 C5 C6 C6 -0.9(3) . . . 2_655 ?
C7 C5 C6 C6 179.6(2) . . . 2_655 ?
C4 C5 C7 N1 5.4(3) . . . . ?
C6 C5 C7 N1 -175.09(17) . . . . ?
C4 C5 C7 C8 -172.95(16) . . . . ?
C6 C5 C7 C8 6.6(3) . . . . ?
N1 C7 C8 C9 148.3(3) . . . . ?
C5 C7 C8 C9 -33.2(4) . . . . ?
N1 C7 C8 Co2 17.6(3) . . . . ?
C5 C7 C8 Co2 -164.03(15) . . . . ?
N1 C7 C8 Co1 -99.36(19) . . . . ?
C5 C7 C8 Co1 79.1(2) . . . . ?
C7 C8 C9 Si1 -12.6(5) . . . . ?
Co2 C8 C9 Si1 133.7(3) . . . . ?
Co1 C8 C9 Si1 -143.1(3) . . . . ?
C7 C8 C9 Co2 -146.3(3) . . . . ?
Co1 C8 C9 Co2 83.12(6) . . . . ?
C7 C8 C9 Co1 130.6(3) . . . . ?
Co2 C8 C9 Co1 -83.12(6) . . . . ?
N1 C1 C10 C11 140.0(3) . . . . ?
C2 C1 C10 C11 -40.0(4) . . . . ?
N1 C1 C10 Co3 13.8(3) . . . . ?
C2 C1 C10 Co3 -166.20(14) . . . . ?
N1 C1 C10 Co4 -101.63(19) . . . . ?
C2 C1 C10 Co4 78.4(2) . . . . ?
C1 C10 C11 Si2 -13.1(5) . . . . ?
Co3 C10 C11 Si2 128.2(3) . . . . ?
Co4 C10 C11 Si2 -148.7(3) . . . . ?
C1 C10 C11 Co4 135.7(3) . . . . ?
Co3 C10 C11 Co4 -83.09(6) . . . . ?
C1 C10 C11 Co3 -141.3(3) . . . . ?
Co4 C10 C11 Co3 83.09(6) . . . . ?
C30 C31 C32 C33 -172.5(4) . . . . ?
C36 C31 C32 C33 146.7(7) . . . . ?
C31 C32 C33 C34 179.3(3) . . . . ?
C5 C7 N1 C1 -3.0(3) . . . . ?
C8 C7 N1 C1 175.37(16) . . . . ?
C2 C1 N1 C7 -2.5(3) . . . . ?
C10 C1 N1 C7 177.50(16) . . . . ?
C8 C9 Si1 C24 -141.8(3) . . . . ?
Co2 C9 Si1 C24 -22.94(17) . . . . ?
Co1 C9 Si1 C24 87.49(16) . . . . ?
C8 C9 Si1 C25 -21.2(3) . . . . ?
Co2 C9 Si1 C25 97.65(15) . . . . ?
Co1 C9 Si1 C25 -151.93(14) . . . . ?
C8 C9 Si1 C26 99.6(3) . . . . ?
Co2 C9 Si1 C26 -141.55(13) . . . . ?
Co1 C9 Si1 C26 -31.12(16) . . . . ?
C10 C11 Si2 C37 -21.7(6) . . . . ?
Co4 C11 Si2 C37 -158.5(6) . . . . ?
Co3 C11 Si2 C37 90.5(6) . . . . ?
C10 C11 Si2 C28 81.3(3) . . . . ?
Co4 C11 Si2 C28 -55.4(2) . . . . ?
Co3 C11 Si2 C28 -166.51(18) . . . . ?
C10 C11 Si2 C27 -155.0(3) . . . . ?
Co4 C11 Si2 C27 68.25(17) . . . . ?
Co3 C11 Si2 C27 -42.83(16) . . . . ?
C10 C11 Si2 C29 -37.7(4) . . . . ?
Co4 C11 Si2 C29 -174.5(3) . . . . ?
Co3 C11 Si2 C29 74.4(3) . . . . ?
C10 C11 Si2 C35 97.1(4) . . . . ?
Co4 C11 Si2 C35 -39.6(3) . . . . ?
Co3 C11 Si2 C35 -150.7(3) . . . . ?
