#------------------------------------------------------------------------------
#$Date: 2021-05-05 11:41:12 +0300 (Wed, 05 May 2021) $
#$Revision: 264903 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/69/7706921.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_7706921
loop_
_publ_author_name
'Weller, Ruth'
'Müller, Igor'
'Duhayon, Carine'
'Sabo-Etienne, Sylviane'
'Bontemps, Sébastien'
'Werncke, C. Gunnar'
_publ_section_title
;
 Quasilinear 3d-metal(i) complexes
 [KM(N(Dipp)SiR₃)₂] (M = Cr-Co) - structural
 diversity, solution state behaviour and reactivity.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4890
_journal_page_last               4903
_journal_paper_doi               10.1039/d1dt00121c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C74 H103 K2 Mn2 N2 O4 Si2'
_chemical_formula_sum            'C74 H103 K2 Mn2 N2 O4 Si2'
_chemical_formula_weight         1328.84
_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             2021-02-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-02-24 deposited with the CCDC.	2021-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                104.35(5)
_cell_angle_beta                 107.84(6)
_cell_angle_gamma                105.11(6)
_cell_formula_units_Z            1
_cell_length_a                   12.905(11)
_cell_length_b                   13.215(8)
_cell_length_c                   14.360(9)
_cell_measurement_reflns_used    2800
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.86
_cell_measurement_theta_min      1.57
_cell_volume                     2103(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15985
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.594
_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    0.468
_exptl_absorpt_correction_T_max  0.9199
_exptl_absorpt_correction_T_min  0.4475
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'X-Area X-Red 1.63.1.0 (STOE, 2016)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_description       plate
_exptl_crystal_F_000             709
_exptl_crystal_size_max          0.942
_exptl_crystal_size_mid          0.456
_exptl_crystal_size_min          0.229
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7390
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1224
_refine_ls_R_factor_gt           0.0868
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1644P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2314
_refine_ls_wR_factor_ref         0.2483
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4387
_reflns_number_total             7390
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt00121c2.cif
_cod_data_source_block           12_k2_mn2_phccph2
_cod_depositor_comments
'Adding full bibliography for 7706910--7706927.cif.'
_cod_database_code               7706921
_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   0.900
_shelx_estimated_absorpt_t_min   0.667
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38-C37
 1.5 with sigma of 0.02
 C24-C27 \\sim C24-C26
 with sigma of 0.02
 Si1-C30 \\sim Si1-C31
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31) = Uanis(C30)
4. Others
 Fixed Sof: H24(0.5) C27(0.5) H27A(0.5) H27B(0.5) H27C(0.5) C30(0.5) H30A(0.5)
 H30B(0.5) H30C(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C31(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C21(H21), C24(H24)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C17(H17), C18(H18), C19(H19)
5.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C30(H30A,H30B,H30C), C26(H26A,
 H26B,H26C), C31(H31A,H31B,H31C)
;
_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 0.51210(5) 0.59093(5) 0.55752(6) 0.0505(3) Uani 1 1 d . . . . .
K1 K 0.90810(10) 0.81225(10) 0.71220(10) 0.0697(4) Uani 1 1 d . . . . .
Si1 Si 0.41788(12) 0.77204(12) 0.67125(13) 0.0660(4) Uani 1 1 d D . . . .
O1 O 1.0915(3) 0.8179(3) 0.8684(4) 0.0891(12) Uani 1 1 d . . . . .
O2 O 1.0529(4) 0.9912(4) 0.6934(4) 0.0980(14) Uani 1 1 d . . . . .
N1 N 0.5348(3) 0.7428(3) 0.6594(3) 0.0536(9) Uani 1 1 d . . . . .
C1 C 0.3689(4) 0.4415(4) 0.5132(4) 0.0586(12) Uani 1 1 d . . . . .
C2 C 0.4594(4) 0.4293(4) 0.5812(4) 0.0605(13) Uani 1 1 d . . . . .
C3 C 0.4760(4) 0.3900(4) 0.6703(4) 0.0609(13) Uani 1 1 d . . . . .
C4 C 0.5371(5) 0.3165(5) 0.6813(5) 0.0724(15) Uani 1 1 d . . . . .
H4 H 0.566442 0.291614 0.630337 0.087 Uiso 1 1 calc R . . . .
C5 C 0.5554(5) 0.2796(5) 0.7666(5) 0.0792(16) Uani 1 1 d . . . . .
H5 H 0.592225 0.226333 0.770315 0.095 Uiso 1 1 calc R . . . .
C6 C 0.5199(5) 0.3204(5) 0.8455(5) 0.0741(15) Uani 1 1 d . . . . .
H6 H 0.534477 0.297537 0.904471 0.089 Uiso 1 1 calc R . . . .
C7 C 0.4629(5) 0.3950(5) 0.8367(5) 0.0726(15) Uani 1 1 d . . . . .
H7 H 0.439267 0.424378 0.890734 0.087 Uiso 1 1 calc R . . . .
C8 C 0.4394(4) 0.4280(4) 0.7493(4) 0.0663(13) Uani 1 1 d . . . . .
H8 H 0.397671 0.477243 0.743974 0.080 Uiso 1 1 calc R . . . .
C9 C 0.2424(4) 0.4045(4) 0.4893(4) 0.0623(13) Uani 1 1 d . . . . .
C10 C 0.1894(4) 0.3273(4) 0.5291(4) 0.0668(14) Uani 1 1 d . . . . .
H10 H 0.239438 0.303291 0.580881 0.080 Uiso 1 1 calc R . . . .
C11 C 0.0689(5) 0.2933(5) 0.5050(5) 0.0762(16) Uani 1 1 d . . . . .
H11 H 0.033956 0.241785 0.537013 0.091 Uiso 1 1 calc R . . . .
C12 C -0.0006(5) 0.3323(5) 0.4427(5) 0.0795(16) Uani 1 1 d . . . . .
H12 H -0.085799 0.309344 0.428411 0.095 Uiso 1 1 calc R . . . .
C13 C 0.0492(5) 0.4069(5) 0.4020(5) 0.0813(17) Uani 1 1 d . . . . .
H13 H 0.001025 0.440478 0.359676 0.098 Uiso 1 1 calc R . . . .
C14 C 0.1699(4) 0.4397(4) 0.4258(5) 0.0677(14) Uani 1 1 d . . . . .
H14 H 0.205464 0.498278 0.400430 0.081 Uiso 1 1 calc R . . . .
C15 C 0.6482(4) 0.8182(4) 0.7277(4) 0.0531(11) Uani 1 1 d . . . . .
C16 C 0.7019(4) 0.9154(4) 0.7099(5) 0.0668(14) Uani 1 1 d . . . . .
C17 C 0.8094(5) 0.9944(4) 0.7852(5) 0.0774(16) Uani 1 1 d . . . . .
H17 H 0.843227 1.061509 0.774812 0.093 Uiso 1 1 calc R . . . .
C18 C 0.8676(5) 0.9766(5) 0.8748(5) 0.0789(16) Uani 1 1 d . . . . .
H18 H 0.941354 1.030507 0.924774 0.095 Uiso 1 1 calc R . . . .
C19 C 0.8184(4) 0.8816(5) 0.8906(5) 0.0736(15) Uani 1 1 d . . . . .
H19 H 0.858367 0.870327 0.952483 0.088 Uiso 1 1 calc R . . . .
C20 C 0.7112(4) 0.8002(4) 0.8188(4) 0.0651(13) Uani 1 1 d . . . . .
C21 C 0.6618(5) 0.6927(5) 0.8399(5) 0.0717(15) Uani 1 1 d . . . . .
H21 H 0.582228 0.648249 0.783054 0.086 Uiso 1 1 calc R . . . .
C22 C 0.7363(5) 0.6213(6) 0.8325(6) 0.094(2) Uani 1 1 d . . . . .
H22A H 0.735169 0.598938 0.761737 0.141 Uiso 1 1 calc GR . . . .
H22B H 0.704959 0.554232 0.847700 0.141 Uiso 1 1 calc GR . . . .
H22C H 0.816929 0.664834 0.883385 0.141 Uiso 1 1 calc GR . . . .
C23 C 0.6474(7) 0.7167(7) 0.9423(6) 0.114(3) Uani 1 1 d . . . . .
H23A H 0.724020 0.743747 1.000036 0.171 Uiso 1 1 calc GR . . . .
H23B H 0.596383 0.647839 0.943182 0.171 Uiso 1 1 calc GR . . . .
H23C H 0.612352 0.774099 0.950225 0.171 Uiso 1 1 calc GR . . . .
C24 C 0.6446(5) 0.9342(5) 0.6112(5) 0.0778(16) Uani 1 1 d D . . . .
H24 H 0.558146 0.892461 0.577514 0.093 Uiso 0.5 1 calc R . P A 1
C25 C 0.7015(6) 0.9150(7) 0.5390(5) 0.108(2) Uani 1 1 d . . . . .
H25A H 0.782990 0.967142 0.572173 0.162 Uiso 1 1 calc GR . . . .
H25B H 0.660614 0.927298 0.475429 0.162 Uiso 1 1 calc GR . . . .
H25C H 0.699194 0.837706 0.520630 0.162 Uiso 1 1 calc GR . . . .
C28 C 0.3273(5) 0.6680(5) 0.7105(5) 0.0767(15) Uani 1 1 d . . . . .
H28A H 0.296962 0.593052 0.656990 0.115 Uiso 1 1 calc GR . . . .
H28B H 0.261891 0.689148 0.717239 0.115 Uiso 1 1 calc GR . . . .
H28C H 0.375822 0.667377 0.777746 0.115 Uiso 1 1 calc GR . . . .
C29 C 0.3160(4) 0.7686(5) 0.5432(6) 0.0868(19) Uani 1 1 d . . . . .
H29A H 0.359946 0.818276 0.516717 0.130 Uiso 1 1 calc GR . . . .
H29B H 0.254243 0.793844 0.554199 0.130 Uiso 1 1 calc GR . . . .
H29C H 0.280736 0.691762 0.492201 0.130 Uiso 1 1 calc GR . . . .
C32 C 1.0702(7) 1.1099(6) 0.7468(7) 0.122(3) Uani 1 1 d . . . . .
H32A H 1.077612 1.123071 0.819907 0.147 Uiso 1 1 calc R . . . .
H32B H 1.003139 1.128084 0.709646 0.147 Uiso 1 1 calc R . . . .
C33 C 1.1819(7) 1.1813(7) 0.7446(8) 0.119(3) Uani 1 1 d . . . . .
H33A H 1.164510 1.217934 0.692389 0.143 Uiso 1 1 calc R . . . .
H33B H 1.233476 1.239604 0.814199 0.143 Uiso 1 1 calc R . . . .
C34 C 1.2344(9) 1.1025(8) 0.7156(10) 0.177(5) Uani 1 1 d . . . . .
H34A H 1.287498 1.096728 0.778848 0.212 Uiso 1 1 calc R . . . .
H34B H 1.280054 1.126464 0.675567 0.212 Uiso 1 1 calc R . . . .
C35 C 1.1362(7) 0.9910(7) 0.6491(7) 0.137(3) Uani 1 1 d . . . . .
H35A H 1.103560 0.985023 0.575120 0.165 Uiso 1 1 calc R . . . .
H35B H 1.163427 0.928129 0.652850 0.165 Uiso 1 1 calc R . . . .
C36 C 1.2053(6) 0.8875(7) 0.8905(7) 0.108(2) Uani 1 1 d . . . . .
H36A H 1.216757 0.967128 0.923112 0.130 Uiso 1 1 calc R . . . .
H36B H 1.218962 0.878121 0.825214 0.130 Uiso 1 1 calc R . . . .
C37 C 1.2859(8) 0.8549(10) 0.9622(8) 0.157(4) Uani 1 1 d D . . . .
H37A H 1.327688 0.818217 0.925971 0.188 Uiso 1 1 calc R . . . .
H37B H 1.344463 0.922202 1.022552 0.188 Uiso 1 1 calc R . . . .
C38 C 1.2249(9) 0.7833(11) 0.9960(10) 0.168(5) Uani 1 1 d D . . . .
H38A H 1.239380 0.821379 1.069915 0.201 Uiso 1 1 calc R . . . .
H38B H 1.249728 0.718053 0.991363 0.201 Uiso 1 1 calc R . . . .
C39 C 1.0990(6) 0.7456(6) 0.9291(7) 0.107(2) Uani 1 1 d . . . . .
H39A H 1.069165 0.666157 0.882622 0.129 Uiso 1 1 calc R . . . .
H39B H 1.052978 0.753244 0.972605 0.129 Uiso 1 1 calc R . . . .
C27 C 0.6799(15) 1.0672(11) 0.6375(17) 0.115(6) Uani 0.5 1 d D . P B 1
H27A H 0.682109 1.102730 0.706992 0.172 Uiso 0.5 1 calc GR . P B 1
H27B H 0.621873 1.081264 0.584927 0.172 Uiso 0.5 1 calc GR . P B 1
H27C H 0.757069 1.098599 0.636565 0.172 Uiso 0.5 1 calc GR . P B 1
C30 C 0.459(3) 0.9040(12) 0.786(2) 0.089(6) Uani 0.5 1 d D . P C 1
H30A H 0.511026 0.899983 0.849912 0.133 Uiso 0.5 1 calc GR . P C 1
H30B H 0.388510 0.910815 0.794090 0.133 Uiso 0.5 1 calc GR . P C 1
H30C H 0.499844 0.969509 0.772949 0.133 Uiso 0.5 1 calc GR . P C 1
C26 C 0.6050(13) 1.0362(12) 0.6253(13) 0.092(4) Uani 0.5 1 d D . P B 2
H26A H 0.551575 1.028660 0.661255 0.139 Uiso 0.5 1 calc GR . P B 2
H26B H 0.564829 1.038961 0.556426 0.139 Uiso 0.5 1 calc GR . P B 2
H26C H 0.673521 1.105481 0.666950 0.139 Uiso 0.5 1 calc GR . P B 2
C31 C 0.468(4) 0.9226(11) 0.761(2) 0.089(6) Uani 0.5 1 d D . P C 2
H31A H 0.527576 0.934608 0.828682 0.133 Uiso 0.5 1 calc GR . P C 2
H31B H 0.401703 0.938135 0.771004 0.133 Uiso 0.5 1 calc GR . P C 2
H31C H 0.502411 0.973076 0.729329 0.133 Uiso 0.5 1 calc GR . P C 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'
K K 0.2009 0.2494 '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'
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 Mn1 Mn1 177.88(12) . 2_666 ?
N1 Mn1 C1 123.50(19) . . ?
N1 Mn1 C1 125.90(17) . 2_666 ?
N1 Mn1 C2 124.75(18) . . ?
N1 Mn1 C2 123.95(17) . 2_666 ?
C1 Mn1 Mn1 54.45(14) 2_666 2_666 ?
C1 Mn1 Mn1 56.09(15) . 2_666 ?
C1 Mn1 C1 110.54(15) . 2_666 ?
C1 Mn1 C2 96.84(18) 2_666 . ?
C1 Mn1 C2 36.28(18) . . ?
C2 Mn1 Mn1 53.50(15) . 2_666 ?
C2 Mn1 Mn1 57.78(14) 2_666 2_666 ?
C2 Mn1 C1 36.93(18) 2_666 2_666 ?
C2 Mn1 C1 101.6(2) 2_666 . ?
C2 Mn1 C2 111.28(15) 2_666 . ?
O1 K1 O2 89.23(16) . . ?
O1 K1 C9 121.53(16) . 2_666 ?
O1 K1 C10 128.41(16) . 2_666 ?
O1 K1 C11 107.86(16) . 2_666 ?
O1 K1 C12 85.16(17) . 2_666 ?
O1 K1 C13 79.13(17) . 2_666 ?
O1 K1 C14 96.74(16) . 2_666 ?
O1 K1 C16 132.51(16) . . ?
O1 K1 C17 112.42(17) . . ?
O1 K1 C18 88.25(18) . . ?
O1 K1 C19 83.80(16) . . ?
O2 K1 C9 117.92(15) . 2_666 ?
O2 K1 C10 92.10(15) . 2_666 ?
O2 K1 C11 75.95(16) . 2_666 ?
O2 K1 C12 83.23(16) . 2_666 ?
O2 K1 C13 106.83(16) . 2_666 ?
O2 K1 C14 125.65(16) . 2_666 ?
O2 K1 C16 95.46(15) . . ?
O2 K1 C17 79.95(15) . . ?
O2 K1 C18 88.68(17) . . ?
O2 K1 C19 113.39(16) . . ?
C9 K1 C10 25.94(12) 2_666 2_666 ?
C9 K1 C11 45.14(13) 2_666 2_666 ?
C9 K1 C12 52.31(15) 2_666 2_666 ?
C9 K1 C13 44.91(15) 2_666 2_666 ?
C9 K1 C16 97.58(16) 2_666 . ?
C9 K1 C19 121.71(14) 2_666 . ?
C10 K1 C11 25.40(13) 2_666 2_666 ?
C10 K1 C12 44.01(15) 2_666 2_666 ?
C10 K1 C13 51.29(16) 2_666 2_666 ?
C10 K1 C16 98.70(16) 2_666 . ?
C10 K1 C19 140.27(14) 2_666 . ?
C11 K1 C12 24.13(15) 2_666 2_666 ?
C11 K1 C13 42.95(17) 2_666 2_666 ?
C11 K1 C16 119.15(16) 2_666 . ?
C12 K1 C16 142.33(16) 2_666 . ?
C13 K1 C12 24.54(15) 2_666 2_666 ?
C13 K1 C16 142.08(15) 2_666 . ?
C14 K1 C9 24.95(13) 2_666 2_666 ?
C14 K1 C10 43.95(15) 2_666 2_666 ?
C14 K1 C11 50.76(16) 2_666 2_666 ?
C14 K1 C12 44.03(14) 2_666 2_666 ?
C14 K1 C13 25.50(13) 2_666 2_666 ?
C14 K1 C16 117.40(15) 2_666 . ?
C14 K1 C19 120.96(16) 2_666 . ?
C17 K1 C9 122.24(16) . 2_666 ?
C17 K1 C10 118.57(17) . 2_666 ?
C17 K1 C11 132.24(18) . 2_666 ?
C17 K1 C12 155.31(17) . 2_666 ?
C17 K1 C13 167.06(15) . 2_666 ?
C17 K1 C14 142.16(14) . 2_666 ?
C17 K1 C16 25.02(14) . . ?
C17 K1 C19 44.50(17) . . ?
C18 K1 C9 137.96(15) . 2_666 ?
C18 K1 C10 143.34(17) . 2_666 ?
C18 K1 C11 157.28(18) . 2_666 ?
C18 K1 C12 169.62(15) . 2_666 ?
C18 K1 C13 159.68(18) . 2_666 ?
C18 K1 C14 145.21(16) . 2_666 ?
C18 K1 C16 44.84(16) . . ?
C18 K1 C17 26.03(16) . . ?
C18 K1 C19 25.25(15) . . ?
C19 K1 C11 165.64(14) . 2_666 ?
C19 K1 C12 159.84(17) . 2_666 ?
C19 K1 C13 135.83(17) . 2_666 ?
C19 K1 C16 51.08(15) . . ?
N1 Si1 C28 112.7(2) . . ?
N1 Si1 C29 111.3(3) . . ?
N1 Si1 C30 113.5(13) . . ?
N1 Si1 C31 109.5(12) . . ?
C28 Si1 C29 105.9(3) . . ?
C28 Si1 C30 99.0(6) . . ?
C28 Si1 C31 113.7(6) . . ?
C29 Si1 C30 113.6(14) . . ?
C29 Si1 C31 103.3(14) . . ?
C36 O1 K1 120.3(4) . . ?
C36 O1 C39 108.5(5) . . ?
C39 O1 K1 130.4(4) . . ?
C32 O2 K1 123.6(4) . . ?
C35 O2 K1 127.4(5) . . ?
C35 O2 C32 108.2(5) . . ?
Si1 N1 Mn1 120.6(2) . . ?
C15 N1 Mn1 119.6(3) . . ?
C15 N1 Si1 119.4(3) . . ?
Mn1 C1 Mn1 69.46(15) . 2_666 ?
C2 C1 Mn1 69.2(3) . 2_666 ?
C2 C1 Mn1 75.7(3) . . ?
C2 C1 C9 133.3(4) . . ?
C9 C1 Mn1 139.3(4) . . ?
C9 C1 Mn1 140.1(4) . 2_666 ?
Mn1 C2 Mn1 68.72(15) 2_666 . ?
C1 C2 Mn1 68.0(3) . . ?
C1 C2 Mn1 73.8(3) . 2_666 ?
C1 C2 C3 135.0(4) . . ?
C3 C2 Mn1 137.2(4) . . ?
C3 C2 Mn1 142.4(4) . 2_666 ?
C4 C3 C2 120.2(5) . . ?
C8 C3 C2 122.3(5) . . ?
C8 C3 C4 117.3(5) . . ?
C5 C4 C3 121.0(6) . . ?
C6 C5 C4 120.5(6) . . ?
C7 C6 C5 118.8(6) . . ?
C6 C7 C8 121.0(6) . . ?
C3 C8 C7 121.3(5) . . ?
C1 C9 K1 113.5(3) . 2_666 ?
C10 C9 K1 77.3(3) . 2_666 ?
C10 C9 C1 121.6(5) . . ?
C14 C9 K1 76.8(3) . 2_666 ?
C14 C9 C1 122.2(4) . . ?
C14 C9 C10 116.2(5) . . ?
C9 C10 K1 76.8(3) . 2_666 ?
C11 C10 K1 80.1(3) . 2_666 ?
C11 C10 C9 120.5(5) . . ?
C10 C11 K1 74.5(3) . 2_666 ?
C12 C11 K1 80.1(4) . 2_666 ?
C12 C11 C10 121.6(5) . . ?
C11 C12 K1 75.7(4) . 2_666 ?
C11 C12 C13 118.8(5) . . ?
C13 C12 K1 75.7(4) . 2_666 ?
C12 C13 K1 79.8(4) . 2_666 ?
C12 C13 C14 119.2(6) . . ?
C14 C13 K1 73.4(3) . 2_666 ?
C9 C14 K1 78.2(3) . 2_666 ?
C9 C14 C13 123.7(5) . . ?
C13 C14 K1 81.1(3) . 2_666 ?
N1 C15 K1 127.3(3) . . ?
N1 C15 C16 121.3(4) . . ?
N1 C15 C20 120.6(4) . . ?
C16 C15 K1 71.5(3) . . ?
C16 C15 C20 118.1(4) . . ?
C20 C15 K1 73.4(3) . . ?
C15 C16 K1 84.4(3) . . ?
C15 C16 C24 120.7(5) . . ?
C17 C16 K1 70.5(3) . . ?
C17 C16 C15 119.6(5) . . ?
C17 C16 C24 119.7(5) . . ?
C24 C16 K1 115.3(4) . . ?
C16 C17 K1 84.5(3) . . ?
C18 C17 K1 74.3(3) . . ?
C18 C17 C16 121.1(5) . . ?
C17 C18 K1 79.7(4) . . ?
C19 C18 K1 81.9(4) . . ?
C19 C18 C17 119.5(5) . . ?
C18 C19 K1 72.9(3) . . ?
C18 C19 C20 121.9(6) . . ?
C20 C19 K1 85.0(4) . . ?
C15 C20 K1 82.4(3) . . ?
C15 C20 C21 121.1(4) . . ?
C19 C20 K1 70.5(3) . . ?
C19 C20 C15 119.5(5) . . ?
C19 C20 C21 119.3(5) . . ?
C21 C20 K1 118.2(3) . . ?
C22 C21 C20 110.4(4) . . ?
C23 C21 C20 112.8(5) . . ?
C23 C21 C22 111.7(6) . . ?
C16 C24 C27 108.2(9) . . ?
C16 C24 C26 115.6(8) . . ?
C25 C24 C16 112.3(5) . . ?
C25 C24 C27 96.7(9) . . ?
C25 C24 C26 118.2(8) . . ?
O2 C32 C33 106.1(7) . . ?
C34 C33 C32 103.6(7) . . ?
C33 C34 C35 106.9(8) . . ?
O2 C35 C34 103.7(7) . . ?
O1 C36 C37 107.2(7) . . ?
C38 C37 C36 109.1(8) . . ?
C37 C38 C39 108.3(8) . . ?
O1 C39 C38 105.3(6) . . ?
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 Mn1 2.435(2) 2_666 ?
Mn1 N1 2.057(4) . ?
Mn1 C1 2.115(5) . ?
Mn1 C1 2.158(5) 2_666 ?
Mn1 C2 2.101(5) 2_666 ?
Mn1 C2 2.210(5) . ?
K1 O1 2.686(5) . ?
K1 O2 2.735(4) . ?
K1 C9 3.146(6) 2_666 ?
K1 C10 3.154(6) 2_666 ?
K1 C11 3.223(6) 2_666 ?
K1 C12 3.276(6) 2_666 ?
K1 C13 3.226(6) 2_666 ?
K1 C14 3.129(6) 2_666 ?
K1 C16 3.286(6) . ?
K1 C17 3.112(6) . ?
K1 C18 3.044(6) . ?
K1 C19 3.154(6) . ?
Si1 N1 1.698(4) . ?
Si1 C28 1.878(6) . ?
Si1 C29 1.886(6) . ?
Si1 C30 1.895(13) . ?
Si1 C31 1.892(12) . ?
O1 C36 1.403(8) . ?
O1 C39 1.446(8) . ?
O2 C32 1.488(9) . ?
O2 C35 1.406(9) . ?
N1 C15 1.405(6) . ?
C1 C2 1.350(7) . ?
C1 C9 1.476(6) . ?
C2 C3 1.474(7) . ?
C3 C4 1.411(7) . ?
C3 C8 1.390(7) . ?
C4 C5 1.404(8) . ?
C5 C6 1.389(9) . ?
C6 C7 1.382(8) . ?
C7 C8 1.401(7) . ?
C9 C10 1.414(7) . ?
C9 C14 1.356(7) . ?
C10 C11 1.403(7) . ?
C11 C12 1.360(8) . ?
C12 C13 1.383(8) . ?
C13 C14 1.406(7) . ?
C15 C16 1.414(6) . ?
C15 C20 1.425(7) . ?
C16 C17 1.396(8) . ?
C16 C24 1.499(8) . ?
C17 C18 1.388(9) . ?
C18 C19 1.359(8) . ?
C19 C20 1.391(7) . ?
C20 C21 1.542(7) . ?
C21 C22 1.521(9) . ?
C21 C23 1.504(9) . ?
C24 C25 1.453(9) . ?
C24 C27 1.609(13) . ?
C24 C26 1.552(13) . ?
C32 C33 1.518(9) . ?
C33 C34 1.429(12) . ?
C34 C35 1.508(11) . ?
C36 C37 1.458(12) . ?
C37 C38 1.350(10) . ?
C38 C39 1.481(11) . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 1.000 376.1 98.4 toluene
2 0.500 0.000 0.000 33.8 0.0 toluene
