#------------------------------------------------------------------------------
#$Date: 2022-02-19 01:59:24 +0200 (Sat, 19 Feb 2022) $
#$Revision: 273037 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709570.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_7709570
loop_
_publ_author_name
'Yin, Zhu-Bao'
'Wei, Junnian'
'Xi, Zhenfeng'
_publ_section_title
;
 Trisyl-based multidentate ligands: synthesis and their transition-metal
 complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00049K
_journal_year                    2022
_chemical_formula_moiety         'C38 H94 Cl2 Mn2 N4 Si6'
_chemical_formula_sum            'C38 H94 Cl2 Mn2 N4 Si6'
_chemical_formula_weight         956.49
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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     iterative
_audit_creation_date             2021-12-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                101.770(4)
_cell_angle_beta                 92.549(4)
_cell_angle_gamma                99.528(3)
_cell_formula_units_Z            1
_cell_length_a                   9.1109(4)
_cell_length_b                   12.3473(5)
_cell_length_c                   12.7686(6)
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.1830
_cell_measurement_theta_min      2.6990
_cell_volume                     1382.24(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -90.00 -65.00   0.50    2.88    --   -1.70 -37.00   0.00   50
  2  ω    -88.00 -17.00   0.50    2.88    --   -1.70 -57.00-150.00  142
  3  ω      3.00  62.00   0.50    2.88    --    1.90  57.00 150.00  118
  4  ω    -19.00  45.00   0.50    2.88    --    1.90  57.00 -30.00  128
  5  ω    -87.00 -17.00   0.50    2.88    --    1.90 -82.00 -60.00  140
  6  ω     -2.00  34.00   0.50    2.88    --    1.90 -82.00 -60.00   72
  7  ω    -27.00   4.00   0.50    2.88    --    1.90 -37.00 -90.00   62
  8  ω     -7.00  25.00   0.50    2.88    --    1.90 -19.00   0.00   64
  9  ω    -21.00  71.00   0.50    2.88    --    1.90  57.00  60.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0504558000
_diffrn_orient_matrix_UB_12      0.0485772000
_diffrn_orient_matrix_UB_13      -0.0051884000
_diffrn_orient_matrix_UB_21      0.0378362000
_diffrn_orient_matrix_UB_22      0.0012866000
_diffrn_orient_matrix_UB_23      0.0501234000
_diffrn_orient_matrix_UB_31      0.0479116000
_diffrn_orient_matrix_UB_32      -0.0345724000
_diffrn_orient_matrix_UB_33      -0.0264919000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25253
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.591
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         6323
_refine_ls_number_restraints     96
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0543
_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)+(0.0742P)²+1.2197P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5262
_reflns_number_total             6323
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00049k2.cif
_cod_data_source_block           exp_6945
_cod_database_code               7709570
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H N Si Mn Cl'
_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   0.932
_shelx_estimated_absorpt_t_min   0.932
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_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
 C19A-C17A = C19-C17 = C18A-C17A = C18-C17
 1.54 with sigma of 0.02
 N1A-C10A \\sim N1-C10
 with sigma of 0.01
 N2-C17 \\sim N2-C17A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C17 \\sim C18 \\sim C19 \\sim C17A \\sim C18A \\sim C19A: within 3A with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(N1)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(C10A)=Sof(H10C)=Sof(H10D)=Sof(C17A)=Sof(H17A)=
 Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=1-FVAR(1)
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(N1A)=Sof(C11A)=Sof(H11D)=
 Sof(H11E)=Sof(H11F)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=
 Sof(H13D)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C17A(H17A)
5.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C10A(H10C,H10D), C12A(H12C,
 H12D), C13A(H13C,H13D)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C11(H11A,H11B,H11C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C11A(H11D,H11E,H11F), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.332
_oxdiff_exptl_absorpt_empirical_full_min 0.776
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 0.52159(4) 0.41348(3) 0.37941(3) 0.03784(14) Uani 1 1 d . . . . .
Cl1 Cl 0.36978(9) 0.55567(6) 0.43590(6) 0.0516(2) Uani 1 1 d . . . . .
Si1 Si 0.25777(9) 0.23219(7) 0.21757(7) 0.0484(2) Uani 1 1 d . . . . .
Si2 Si 0.50392(9) 0.14865(6) 0.34221(8) 0.0463(2) Uani 1 1 d . . . . .
Si3 Si 0.59212(10) 0.27678(7) 0.16238(7) 0.0502(2) Uani 1 1 d . . . . .
N2 N 0.9375(3) 0.7030(2) 0.2518(2) 0.0486(6) Uani 1 1 d D . . . .
C1 C 0.2019(5) 0.3577(4) 0.1748(4) 0.0788(12) Uani 1 1 d . . . . .
H1A H 0.2181 0.4206 0.2348 0.118 Uiso 1 1 calc GR . . . .
H1B H 0.0982 0.3405 0.1494 0.118 Uiso 1 1 calc GR . . . .
H1C H 0.2609 0.3760 0.1183 0.118 Uiso 1 1 calc GR . . . .
C2 C 0.1293(4) 0.2092(5) 0.3237(4) 0.0887(14) Uani 1 1 d . . . . .
H2A H 0.1437 0.1427 0.3479 0.133 Uiso 1 1 calc GR . . . .
H2B H 0.0278 0.2002 0.2949 0.133 Uiso 1 1 calc GR . . . .
H2C H 0.1501 0.2728 0.3830 0.133 Uiso 1 1 calc GR . . . .
C3 C 0.1983(5) 0.1080(4) 0.1021(4) 0.0956(16) Uani 1 1 d . . . . .
H3A H 0.2623 0.1147 0.0451 0.143 Uiso 1 1 calc GR . . . .
H3B H 0.0970 0.1062 0.0765 0.143 Uiso 1 1 calc GR . . . .
H3C H 0.2052 0.0399 0.1257 0.143 Uiso 1 1 calc GR . . . .
C4 C 0.4588(3) 0.2548(2) 0.2659(2) 0.0365(5) Uani 1 1 d . . . . .
C5 C 0.4078(5) 0.1516(3) 0.4701(3) 0.0698(10) Uani 1 1 d . . . . .
H5A H 0.3067 0.1123 0.4536 0.105 Uiso 1 1 calc GR . . . .
H5B H 0.4079 0.2282 0.5053 0.105 Uiso 1 1 calc GR . . . .
H5C H 0.4597 0.1159 0.5166 0.105 Uiso 1 1 calc GR . . . .
C6 C 0.4532(5) -0.0006(3) 0.2649(4) 0.0758(12) Uani 1 1 d . . . . .
H6A H 0.3467 -0.0204 0.2508 0.114 Uiso 1 1 calc GR . . . .
H6B H 0.4877 -0.0496 0.3061 0.114 Uiso 1 1 calc GR . . . .
H6C H 0.4991 -0.0080 0.1982 0.114 Uiso 1 1 calc GR . . . .
C7 C 0.7069(4) 0.1732(3) 0.3916(3) 0.0659(9) Uani 1 1 d . . . . .
H7A H 0.7230 0.1182 0.4323 0.099 Uiso 1 1 calc GR . . . .
H7B H 0.7344 0.2471 0.4364 0.099 Uiso 1 1 calc GR . . . .
H7C H 0.7667 0.1668 0.3314 0.099 Uiso 1 1 calc GR . . . .
C8 C 0.5150(6) 0.3133(5) 0.0371(3) 0.0958(16) Uani 1 1 d . . . . .
H8A H 0.5957 0.3367 -0.0037 0.144 Uiso 1 1 calc GR . . . .
H8B H 0.4599 0.3733 0.0565 0.144 Uiso 1 1 calc GR . . . .
H8C H 0.4500 0.2485 -0.0054 0.144 Uiso 1 1 calc GR . . . .
C9 C 0.6907(5) 0.1579(4) 0.1058(4) 0.0863(14) Uani 1 1 d . . . . .
H9A H 0.7336 0.1312 0.1636 0.129 Uiso 1 1 calc GR . . . .
H9B H 0.7682 0.1840 0.0638 0.129 Uiso 1 1 calc GR . . . .
H9C H 0.6204 0.0978 0.0613 0.129 Uiso 1 1 calc GR . . . .
C14 C 0.8884(5) 0.8060(3) 0.2999(3) 0.0710(10) Uani 1 1 d . . . . .
H14 H 0.8043 0.7837 0.3408 0.085 Uiso 1 1 calc R . . . .
C15 C 0.8272(6) 0.8633(5) 0.2184(5) 0.1045(17) Uani 1 1 d . . . . .
H15A H 0.9060 0.8889 0.1769 0.157 Uiso 1 1 calc GR . . . .
H15B H 0.7867 0.9264 0.2547 0.157 Uiso 1 1 calc GR . . . .
H15C H 0.7500 0.8112 0.1716 0.157 Uiso 1 1 calc GR . . . .
C16 C 1.0013(7) 0.8887(4) 0.3796(4) 0.1062(18) Uani 1 1 d . . . . .
H16A H 1.0385 0.8512 0.4313 0.159 Uiso 1 1 calc GR . . . .
H16B H 0.9548 0.9486 0.4157 0.159 Uiso 1 1 calc GR . . . .
H16C H 1.0826 0.9189 0.3427 0.159 Uiso 1 1 calc GR . . . .
N1 N 0.6933(6) 0.4975(4) 0.2921(4) 0.0397(10) Uani 0.745(5) 1 d D . P A 1
C10 C 0.7488(18) 0.4045(14) 0.2277(10) 0.029(4) Uani 0.255(5) 1 d D . P A 1
H10A H 0.8190 0.3792 0.2724 0.034 Uiso 0.255(5) 1 calc R . P A 1
H10B H 0.8026 0.4310 0.1712 0.034 Uiso 0.255(5) 1 calc R . P A 1
C11 C 0.6193(6) 0.5595(4) 0.2245(4) 0.0540(11) Uani 0.745(5) 1 d . . P A 1
H11A H 0.5308 0.5118 0.1866 0.081 Uiso 0.745(5) 1 calc GR . P A 1
H11B H 0.6862 0.5823 0.1738 0.081 Uiso 0.745(5) 1 calc GR . P A 1
H11C H 0.5927 0.6248 0.2689 0.081 Uiso 0.745(5) 1 calc GR . P A 1
C12 C 0.8157(5) 0.5727(4) 0.3679(3) 0.0427(9) Uani 0.745(5) 1 d . . P A 1
H12A H 0.8443 0.5309 0.4198 0.051 Uiso 0.745(5) 1 calc R . P A 1
H12B H 0.7743 0.6351 0.4071 0.051 Uiso 0.745(5) 1 calc R . P A 1
C13 C 0.9581(4) 0.6218(3) 0.3225(3) 0.0416(9) Uani 0.745(5) 1 d . . P A 1
H13A H 1.0306 0.6601 0.3819 0.050 Uiso 0.745(5) 1 calc R . P A 1
H13B H 0.9993 0.5604 0.2814 0.050 Uiso 0.745(5) 1 calc R . P A 1
C17 C 1.067(2) 0.738(2) 0.1951(18) 0.065(4) Uani 0.255(5) 1 d D U P A 1
H17 H 1.1127 0.8157 0.2268 0.078 Uiso 0.255(5) 1 calc R . P A 1
C18 C 1.165(2) 0.6591(19) 0.2237(18) 0.087(4) Uani 0.255(5) 1 d D U P A 1
H18A H 1.1821 0.6721 0.3003 0.131 Uiso 0.255(5) 1 calc GR . P A 1
H18B H 1.2587 0.6724 0.1928 0.131 Uiso 0.255(5) 1 calc GR . P A 1
H18C H 1.1165 0.5827 0.1961 0.131 Uiso 0.255(5) 1 calc GR . P A 1
C19 C 1.039(2) 0.7222(16) 0.0757(13) 0.082(4) Uani 0.255(5) 1 d D U P A 1
H19A H 1.0043 0.6440 0.0444 0.123 Uiso 0.255(5) 1 calc GR . P A 1
H19B H 1.1301 0.7478 0.0460 0.123 Uiso 0.255(5) 1 calc GR . P A 1
H19C H 0.9649 0.7649 0.0603 0.123 Uiso 0.255(5) 1 calc GR . P A 1
N1A N 0.7434(16) 0.4841(15) 0.3168(13) 0.048(4) Uani 0.255(5) 1 d D . P A 2
C10A C 0.7523(12) 0.3922(9) 0.2284(8) 0.080(4) Uani 0.745(5) 1 d D . P A 2
H10C H 0.8290 0.3543 0.2517 0.095 Uiso 0.745(5) 1 calc R . P A 2
H10D H 0.7919 0.4265 0.1713 0.095 Uiso 0.745(5) 1 calc R . P A 2
C11A C 0.8727(16) 0.5295(13) 0.3965(12) 0.056(3) Uani 0.255(5) 1 d . . P A 2
H11D H 0.9602 0.5487 0.3603 0.085 Uiso 0.255(5) 1 calc GR . P A 2
H11E H 0.8881 0.4738 0.4366 0.085 Uiso 0.255(5) 1 calc GR . P A 2
H11F H 0.8538 0.5954 0.4446 0.085 Uiso 0.255(5) 1 calc GR . P A 2
C12A C 0.6994(18) 0.5669(12) 0.2656(12) 0.051(3) Uani 0.255(5) 1 d . . P A 2
H12C H 0.6766 0.6265 0.3212 0.061 Uiso 0.255(5) 1 calc R . P A 2
H12D H 0.6069 0.5329 0.2221 0.061 Uiso 0.255(5) 1 calc R . P A 2
C13A C 0.8093(16) 0.6240(10) 0.1916(9) 0.052(3) Uani 0.255(5) 1 d . . P A 2
H13C H 0.8454 0.5657 0.1418 0.063 Uiso 0.255(5) 1 calc R . P A 2
H13D H 0.7542 0.6637 0.1498 0.063 Uiso 0.255(5) 1 calc R . P A 2
C17A C 1.0668(7) 0.7122(6) 0.1848(6) 0.0574(16) Uani 0.745(5) 1 d D U P A 2
H17A H 1.0696 0.7825 0.1599 0.069 Uiso 0.745(5) 1 calc R . P A 2
C18A C 1.2233(5) 0.7189(5) 0.2401(5) 0.0633(13) Uani 0.745(5) 1 d D U P A 2
H18D H 1.2342 0.7705 0.3084 0.095 Uiso 0.745(5) 1 calc GR . P A 2
H18E H 1.2982 0.7446 0.1959 0.095 Uiso 0.745(5) 1 calc GR . P A 2
H18F H 1.2346 0.6458 0.2505 0.095 Uiso 0.745(5) 1 calc GR . P A 2
C19A C 1.0424(7) 0.6193(5) 0.0854(4) 0.0741(15) Uani 0.745(5) 1 d D U P A 2
H19D H 1.0382 0.5482 0.1057 0.111 Uiso 0.745(5) 1 calc GR . P A 2
H19E H 1.1232 0.6305 0.0409 0.111 Uiso 0.745(5) 1 calc GR . P A 2
H19F H 0.9501 0.6200 0.0465 0.111 Uiso 0.745(5) 1 calc GR . P A 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'
Cl Cl 0.1484 0.1585 '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
Cl1 Mn1 Cl1 89.87(3) . 2_666 ?
C4 Mn1 Cl1 127.18(8) . 2_666 ?
C4 Mn1 Cl1 128.19(7) . . ?
C4 Mn1 N1 99.36(14) . . ?
C4 Mn1 N1A 100.6(4) . . ?
N1 Mn1 Cl1 105.95(13) . 2_666 ?
N1 Mn1 Cl1 103.34(14) . . ?
N1A Mn1 Cl1 113.0(4) . . ?
N1A Mn1 Cl1 93.6(4) . 2_666 ?
Mn1 Cl1 Mn1 90.13(3) . 2_666 ?
C1 Si1 C3 107.0(2) . . ?
C2 Si1 C1 102.6(2) . . ?
C2 Si1 C3 105.8(2) . . ?
C4 Si1 C1 113.34(16) . . ?
C4 Si1 C2 113.15(17) . . ?
C4 Si1 C3 114.02(18) . . ?
C4 Si2 C5 113.91(14) . . ?
C4 Si2 C6 114.01(18) . . ?
C4 Si2 C7 112.99(15) . . ?
C6 Si2 C5 105.1(2) . . ?
C6 Si2 C7 107.43(18) . . ?
C7 Si2 C5 102.4(2) . . ?
C4 Si3 C8 116.72(18) . . ?
C4 Si3 C9 117.78(17) . . ?
C4 Si3 C10 107.5(5) . . ?
C4 Si3 C10A 107.7(3) . . ?
C8 Si3 C10 105.4(5) . . ?
C8 Si3 C10A 108.9(4) . . ?
C9 Si3 C8 102.2(2) . . ?
C9 Si3 C10 106.2(5) . . ?
C9 Si3 C10A 102.5(3) . . ?
C14 N2 C13 117.7(3) . . ?
C14 N2 C17 105.3(11) . . ?
C14 N2 C13A 108.7(6) . . ?
C14 N2 C17A 117.3(4) . . ?
C17 N2 C13 115.5(9) . . ?
C13A N2 C17A 110.8(6) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 Mn1 110.43(12) . . ?
Si1 C4 Si2 113.43(13) . . ?
Si1 C4 Si3 114.85(15) . . ?
Si2 C4 Mn1 104.10(13) . . ?
Si3 C4 Mn1 100.08(11) . . ?
Si3 C4 Si2 112.53(13) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N2 C14 H14 105.8 . . ?
N2 C14 C15 113.1(4) . . ?
N2 C14 C16 115.0(4) . . ?
C15 C14 H14 105.8 . . ?
C16 C14 H14 105.8 . . ?
C16 C14 C15 110.4(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 N1 Mn1 103.1(8) . . ?
C10 N1 C11 111.4(7) . . ?
C10 N1 C12 110.6(7) . . ?
C11 N1 Mn1 108.0(3) . . ?
C11 N1 C12 112.1(4) . . ?
C12 N1 Mn1 111.2(3) . . ?
Si3 C10 H10A 108.8 . . ?
Si3 C10 H10B 108.8 . . ?
N1 C10 Si3 113.8(10) . . ?
N1 C10 H10A 108.8 . . ?
N1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
N1 C11 H11A 109.5 . . ?
N1 C11 H11B 109.5 . . ?
N1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 H12A 107.6 . . ?
N1 C12 H12B 107.6 . . ?
N1 C12 C13 118.7(4) . . ?
H12A C12 H12B 107.1 . . ?
C13 C12 H12A 107.6 . . ?
C13 C12 H12B 107.6 . . ?
N2 C13 C12 114.9(3) . . ?
N2 C13 H13A 108.5 . . ?
N2 C13 H13B 108.5 . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N2 C17 H17 110.1 . . ?
N2 C17 C18 98.7(15) . . ?
N2 C17 C19 115.8(16) . . ?
C18 C17 H17 110.1 . . ?
C19 C17 H17 110.1 . . ?
C19 C17 C18 112(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C10A N1A Mn1 99.8(10) . . ?
C10A N1A C11A 119.7(12) . . ?
C11A N1A Mn1 117.2(11) . . ?
C12A N1A Mn1 101.4(9) . . ?
C12A N1A C10A 103.4(13) . . ?
C12A N1A C11A 112.8(14) . . ?
Si3 C10A H10C 105.9 . . ?
Si3 C10A H10D 105.9 . . ?
N1A C10A Si3 125.9(9) . . ?
N1A C10A H10C 105.9 . . ?
N1A C10A H10D 105.9 . . ?
H10C C10A H10D 106.2 . . ?
N1A C11A H11D 109.5 . . ?
N1A C11A H11E 109.5 . . ?
N1A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
N1A C12A H12C 107.4 . . ?
N1A C12A H12D 107.4 . . ?
N1A C12A C13A 119.8(13) . . ?
H12C C12A H12D 106.9 . . ?
C13A C12A H12C 107.4 . . ?
C13A C12A H12D 107.4 . . ?
N2 C13A C12A 113.5(9) . . ?
N2 C13A H13C 108.9 . . ?
N2 C13A H13D 108.9 . . ?
C12A C13A H13C 108.9 . . ?
C12A C13A H13D 108.9 . . ?
H13C C13A H13D 107.7 . . ?
N2 C17A H17A 106.2 . . ?
N2 C17A C18A 117.3(5) . . ?
N2 C17A C19A 111.1(5) . . ?
C18A C17A H17A 106.2 . . ?
C19A C17A H17A 106.2 . . ?
C19A C17A C18A 109.1(5) . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17A C19A H19D 109.5 . . ?
C17A C19A H19E 109.5 . . ?
C17A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 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 Cl1 2.4468(9) 2_666 ?
Mn1 Cl1 2.4274(8) . ?
Mn1 C4 2.160(3) . ?
Mn1 N1 2.204(5) . ?
Mn1 N1A 2.308(16) . ?
Cl1 Mn1 2.4467(9) 2_666 ?
Si1 C1 1.882(4) . ?
Si1 C2 1.865(4) . ?
Si1 C3 1.884(4) . ?
Si1 C4 1.864(3) . ?
Si2 C4 1.870(3) . ?
Si2 C5 1.884(4) . ?
Si2 C6 1.876(4) . ?
Si2 C7 1.882(4) . ?
Si3 C4 1.865(3) . ?
Si3 C8 1.886(5) . ?
Si3 C9 1.883(4) . ?
Si3 C10 1.958(15) . ?
Si3 C10A 1.893(10) . ?
N2 C14 1.445(5) . ?
N2 C13 1.506(4) . ?
N2 C17 1.461(16) . ?
N2 C13A 1.464(13) . ?
N2 C17A 1.489(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C14 H14 0.9800 . ?
C14 C15 1.509(7) . ?
C14 C16 1.508(6) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
N1 C10 1.448(13) . ?
N1 C11 1.475(7) . ?
N1 C12 1.496(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.529(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C17 H17 0.9800 . ?
C17 C18 1.507(18) . ?
C17 C19 1.502(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
N1A C10A 1.444(12) . ?
N1A C11A 1.476(19) . ?
N1A C12A 1.42(2) . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.585(18) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C17A H17A 0.9800 . ?
C17A C18A 1.544(8) . ?
C17A C19A 1.507(9) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
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 C10 Si3 41.6(9) . . . . ?
Mn1 N1 C12 C13 169.2(3) . . . . ?
Mn1 N1A C10A Si3 17.7(14) . . . . ?
Mn1 N1A C12A C13A -169.0(10) . . . . ?
C1 Si1 C4 Mn1 48.0(2) . . . . ?
C1 Si1 C4 Si2 164.37(19) . . . . ?
C1 Si1 C4 Si3 -64.3(2) . . . . ?
C2 Si1 C4 Mn1 -68.4(2) . . . . ?
C2 Si1 C4 Si2 48.0(2) . . . . ?
C2 Si1 C4 Si3 179.4(2) . . . . ?
C3 Si1 C4 Mn1 170.7(2) . . . . ?
C3 Si1 C4 Si2 -72.9(3) . . . . ?
C3 Si1 C4 Si3 58.4(3) . . . . ?
C4 Si3 C10A N1A -29.6(14) . . . . ?
C5 Si2 C4 Mn1 56.89(19) . . . . ?
C5 Si2 C4 Si1 -63.2(2) . . . . ?
C5 Si2 C4 Si3 164.32(18) . . . . ?
C6 Si2 C4 Mn1 177.57(16) . . . . ?
C6 Si2 C4 Si1 57.5(2) . . . . ?
C6 Si2 C4 Si3 -75.0(2) . . . . ?
C7 Si2 C4 Mn1 -59.40(18) . . . . ?
C7 Si2 C4 Si1 -179.48(16) . . . . ?
C7 Si2 C4 Si3 48.0(2) . . . . ?
C8 Si3 C4 Mn1 -101.9(2) . . . . ?
C8 Si3 C4 Si1 16.3(3) . . . . ?
C8 Si3 C4 Si2 148.1(2) . . . . ?
C8 Si3 C10A N1A 97.9(13) . . . . ?
C9 Si3 C4 Mn1 136.0(2) . . . . ?
C9 Si3 C4 Si1 -105.8(2) . . . . ?
C9 Si3 C4 Si2 26.0(2) . . . . ?
C9 Si3 C10A N1A -154.4(12) . . . . ?
C14 N2 C13 C12 63.2(4) . . . . ?
C14 N2 C17 C18 139.2(15) . . . . ?
C14 N2 C17 C19 -101.6(19) . . . . ?
C14 N2 C13A C12A -76.3(11) . . . . ?
C14 N2 C17A C18A 94.6(6) . . . . ?
C14 N2 C17A C19A -139.0(5) . . . . ?
N1 C12 C13 N2 65.7(5) . . . . ?
C10 Si3 C4 Mn1 16.2(5) . . . . ?
C10 Si3 C4 Si1 134.4(5) . . . . ?
C10 Si3 C4 Si2 -93.8(5) . . . . ?
C10 Si3 C10A N1A 59(9) . . . . ?
C10 N1 C12 C13 55.3(9) . . . . ?
C11 N1 C10 Si3 -74.0(10) . . . . ?
C11 N1 C12 C13 -69.8(5) . . . . ?
C12 N1 C10 Si3 160.5(6) . . . . ?
C13 N2 C14 C15 -162.5(3) . . . . ?
C13 N2 C14 C16 69.3(4) . . . . ?
C13 N2 C17 C18 7(2) . . . . ?
C13 N2 C17 C19 126.7(15) . . . . ?
C13 N2 C13A C12A 43.4(10) . . . . ?
C13 N2 C17A C18A -41.9(7) . . . . ?
C13 N2 C17A C19A 84.5(6) . . . . ?
C17 N2 C14 C15 67.1(10) . . . . ?
C17 N2 C14 C16 -61.1(10) . . . . ?
C17 N2 C13 C12 -171.2(12) . . . . ?
C17 N2 C13A C12A 163.3(14) . . . . ?
C17 N2 C17A C18A 85(5) . . . . ?
C17 N2 C17A C19A -148(5) . . . . ?
N1A C12A C13A N2 -72.4(15) . . . . ?
C10A Si3 C4 Mn1 20.9(4) . . . . ?
C10A Si3 C4 Si1 139.1(4) . . . . ?
C10A Si3 C4 Si2 -89.1(4) . . . . ?
C10A N1A C12A C13A -65.9(15) . . . . ?
C11A N1A C10A Si3 146.9(12) . . . . ?
C11A N1A C12A C13A 64.8(18) . . . . ?
C12A N1A C10A Si3 -86.6(14) . . . . ?
C13A N2 C14 C15 -61.5(6) . . . . ?
C13A N2 C14 C16 170.2(5) . . . . ?
C13A N2 C13 C12 -48.3(6) . . . . ?
C13A N2 C17 C18 -98.7(16) . . . . ?
C13A N2 C17 C19 21(2) . . . . ?
C13A N2 C17A C18A -139.9(7) . . . . ?
C13A N2 C17A C19A -13.5(8) . . . . ?
C17A N2 C14 C15 65.1(5) . . . . ?
C17A N2 C14 C16 -63.2(5) . . . . ?
C17A N2 C13 C12 -160.5(4) . . . . ?
C17A N2 C17 C18 -49(5) . . . . ?
C17A N2 C17 C19 70(5) . . . . ?
C17A N2 C13A C12A 153.4(9) . . . . ?
