# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6721
_audit_block_doi                 10.5517/ccdc.csd.cc2b5c52
_database_code_depnum_ccdc_archive 'CCDC 2150103'
loop_
_audit_author_name
_audit_author_address
'Yin Zhu-Bao'
;Perking University
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H72 Mn2 N4 Si6'
_chemical_formula_sum            'C34 H70 Mn2 N4 Si6'
_chemical_formula_weight         813.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Mn Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5513(10)
_cell_length_b                   10.1949(9)
_cell_length_c                   12.0621(11)
_cell_angle_alpha                90.403(7)
_cell_angle_beta                 102.656(8)
_cell_angle_gamma                103.957(8)
_cell_volume                     1109.94(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.2860
_cell_measurement_theta_min      3.0040
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59403
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0494
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13545
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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  17.00   0.50   11.00    --   -1.70 -57.00  60.00  214
  2  ω    -21.00  67.00   0.50   11.00    --    1.90  57.00  30.00  176
  3  ω    -87.00 -50.00   0.50   11.00    --    1.90   0.00-180.00   74
  4  ω     12.00  75.00   0.50   11.00    --    1.90   0.00-180.00  126
  5  ω    -16.00  45.00   0.50   11.00    --    1.90  37.00 -60.00  122
;
_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      -0.0156586000
_diffrn_orient_matrix_UB_12      0.0455615000
_diffrn_orient_matrix_UB_13      -0.0424089000
_diffrn_orient_matrix_UB_21      0.0150896000
_diffrn_orient_matrix_UB_22      0.0527052000
_diffrn_orient_matrix_UB_23      0.0428850000
_diffrn_orient_matrix_UB_31      0.0755144000
_diffrn_orient_matrix_UB_32      0.0175127000
_diffrn_orient_matrix_UB_33      -0.0030651000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3408
_reflns_number_total             4357
_reflns_odcompleteness_completeness 99.67
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.386
_refine_diff_density_min         -0.431
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0872
_refine_ls_R_factor_gt           0.0665
_refine_ls_restrained_S_all      1.127
_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)+(0.0501P)²+3.7132P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1566
_refine_ls_wR_factor_ref         0.1669
_refine_special_details          
;
 ?
;
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C15(H15A,H15B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C1(H1C,H1A,H1B), 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), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.60024(8) 0.57958(7) 0.60695(5) 0.0278(2) Uani 1 1 d . . . . .
Si1 Si 0.16005(16) 0.12742(13) 0.29708(11) 0.0358(4) Uani 1 1 d . . . . .
Si2 Si 0.45560(18) 0.20087(16) 0.21867(12) 0.0430(4) Uani 1 1 d . . . . .
Si3 Si 0.22475(16) 0.36849(14) 0.14310(11) 0.0386(4) Uani 1 1 d . . . . .
N1 N 0.3474(4) 0.6018(4) 0.2973(3) 0.0322(9) Uani 1 1 d . . . . .
N2 N 0.6208(4) 0.5594(4) 0.4315(3) 0.0310(9) Uani 1 1 d . . . . .
C1 C 0.0324(7) 0.1901(7) 0.3697(6) 0.0658(19) Uani 1 1 d . . . . .
H1C H -0.0320 0.2302 0.3155 0.099 Uiso 1 1 calc GR . . . .
H1A H 0.0895 0.2567 0.4296 0.099 Uiso 1 1 calc GR . . . .
H1B H -0.0258 0.1157 0.4012 0.099 Uiso 1 1 calc GR . . . .
C2 C 0.2425(8) 0.0175(6) 0.4034(5) 0.0596(18) Uani 1 1 d . . . . .
H2A H 0.3028 -0.0271 0.3703 0.089 Uiso 1 1 calc GR . . . .
H2B H 0.1646 -0.0491 0.4245 0.089 Uiso 1 1 calc GR . . . .
H2C H 0.3025 0.0724 0.4698 0.089 Uiso 1 1 calc GR . . . .
C3 C 0.0359(7) 0.0079(6) 0.1749(5) 0.0606(19) Uani 1 1 d . . . . .
H3A H -0.0010 0.0592 0.1138 0.091 Uiso 1 1 calc GR . . . .
H3B H -0.0457 -0.0485 0.2002 0.091 Uiso 1 1 calc GR . . . .
H3C H 0.0914 -0.0479 0.1486 0.091 Uiso 1 1 calc GR . . . .
C4 C 0.3040(5) 0.2631(4) 0.2548(3) 0.0269(9) Uani 1 1 d . . . . .
C5 C 0.5876(7) 0.3291(8) 0.1567(5) 0.0673(19) Uani 1 1 d . . . . .
H5A H 0.5352 0.3572 0.0873 0.101 Uiso 1 1 calc GR . . . .
H5B H 0.6636 0.2899 0.1410 0.101 Uiso 1 1 calc GR . . . .
H5C H 0.6319 0.4061 0.2099 0.101 Uiso 1 1 calc GR . . . .
C6 C 0.5785(7) 0.1471(7) 0.3472(6) 0.0616(17) Uani 1 1 d . . . . .
H6A H 0.6385 0.2260 0.3939 0.092 Uiso 1 1 calc GR . . . .
H6B H 0.6413 0.0982 0.3221 0.092 Uiso 1 1 calc GR . . . .
H6C H 0.5178 0.0901 0.3905 0.092 Uiso 1 1 calc GR . . . .
C7 C 0.3891(9) 0.0452(8) 0.1162(6) 0.076(2) Uani 1 1 d . . . . .
H7A H 0.3209 -0.0236 0.1452 0.114 Uiso 1 1 calc GR . . . .
H7B H 0.4724 0.0118 0.1080 0.114 Uiso 1 1 calc GR . . . .
H7C H 0.3404 0.0685 0.0433 0.114 Uiso 1 1 calc GR . . . .
C8 C 0.0245(7) 0.3636(7) 0.1275(7) 0.071(2) Uani 1 1 d . . . . .
H8A H -0.0351 0.2775 0.0924 0.107 Uiso 1 1 calc GR . . . .
H8B H 0.0003 0.4345 0.0809 0.107 Uiso 1 1 calc GR . . . .
H8C H 0.0054 0.3763 0.2013 0.107 Uiso 1 1 calc GR . . . .
C9 C 0.2342(9) 0.3301(7) -0.0077(4) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.3336 0.3278 -0.0095 0.107 Uiso 1 1 calc GR . . . .
H9B H 0.2059 0.3992 -0.0548 0.107 Uiso 1 1 calc GR . . . .
H9C H 0.1680 0.2439 -0.0357 0.107 Uiso 1 1 calc GR . . . .
C10 C 0.3395(6) 0.5504(5) 0.1788(4) 0.0383(12) Uani 1 1 d . . . . .
H10A H 0.4392 0.5559 0.1699 0.046 Uiso 1 1 calc R . . . .
H10B H 0.2971 0.6084 0.1251 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2156(6) 0.6498(6) 0.2983(5) 0.0485(14) Uani 1 1 d . . . . .
H11A H 0.1297 0.5747 0.2817 0.073 Uiso 1 1 calc GR . . . .
H11B H 0.2053 0.7148 0.2418 0.073 Uiso 1 1 calc GR . . . .
H11C H 0.2249 0.6915 0.3721 0.073 Uiso 1 1 calc GR . . . .
C12 C 0.4808(5) 0.7155(5) 0.3404(4) 0.0349(11) Uani 1 1 d . . . . .
H12A H 0.4732 0.7553 0.4114 0.042 Uiso 1 1 calc R . . . .
H12B H 0.4845 0.7849 0.2857 0.042 Uiso 1 1 calc R . . . .
C13 C 0.6208(5) 0.6683(5) 0.3594(4) 0.0328(11) Uani 1 1 d . . . . .
C14 C 0.7304(5) 0.7234(5) 0.3092(4) 0.0373(12) Uani 1 1 d . . . . .
H14 H 0.7178 0.7923 0.2608 0.045 Uiso 1 1 calc R . . . .
C15 C 0.8714(6) 0.6811(6) 0.3260(4) 0.0500(15) Uani 1 1 d . . . . .
H15A H 0.9522 0.7526 0.3686 0.060 Uiso 1 1 calc R . . . .
H15B H 0.8923 0.6645 0.2527 0.060 Uiso 1 1 calc R . . . .
C16 C 0.8590(6) 0.5553(6) 0.3894(4) 0.0432(13) Uani 1 1 d . . . . .
H16 H 0.9342 0.5104 0.3971 0.052 Uiso 1 1 calc R . . . .
C17 C 0.7455(5) 0.5053(5) 0.4350(4) 0.0364(11) Uani 1 1 d . . . . .
H17 H 0.7471 0.4267 0.4733 0.044 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 3.0387(13) 2_666 ?
Mn1 N1 2.287(4) 2_666 ?
Mn1 N2 2.180(4) . ?
Mn1 N2 2.190(4) 2_666 ?
Mn1 C4 2.186(4) 2_666 ?
Si1 C1 1.870(7) . ?
Si1 C2 1.878(6) . ?
Si1 C3 1.891(5) . ?
Si1 C4 1.862(4) . ?
Si2 C4 1.845(5) . ?
Si2 C5 1.868(6) . ?
Si2 C6 1.899(7) . ?
Si2 C7 1.896(6) . ?
Si3 C4 1.873(4) . ?
Si3 C8 1.869(7) . ?
Si3 C9 1.884(6) . ?
Si3 C10 1.904(5) . ?
N1 Mn1 2.287(4) 2_666 ?
N1 C10 1.499(6) . ?
N1 C11 1.459(7) . ?
N1 C12 1.492(6) . ?
N2 Mn1 2.190(4) 2_666 ?
N2 C13 1.415(6) . ?
N2 C17 1.421(7) . ?
C1 H1C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 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 . ?
C4 Mn1 2.186(4) 2_666 ?
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 . ?
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 1.500(7) . ?
C13 C14 1.333(6) . ?
C14 H14 0.9300 . ?
C14 C15 1.484(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C16 1.492(8) . ?
C16 H16 0.9300 . ?
C16 C17 1.317(7) . ?
C17 H17 0.9300 . ?

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 97.02(10) 2_666 2_666 ?
N2 Mn1 Mn1 45.81(10) 2_666 2_666 ?
N2 Mn1 Mn1 46.09(10) . 2_666 ?
N2 Mn1 N1 109.90(15) . 2_666 ?
N2 Mn1 N1 80.25(14) 2_666 2_666 ?
N2 Mn1 N2 91.89(13) . 2_666 ?
N2 Mn1 C4 134.38(14) . 2_666 ?
C4 Mn1 Mn1 161.37(13) 2_666 2_666 ?
C4 Mn1 N1 98.89(15) 2_666 2_666 ?
C4 Mn1 N2 128.22(16) 2_666 2_666 ?
C1 Si1 C2 103.4(3) . . ?
C1 Si1 C3 105.6(3) . . ?
C2 Si1 C3 105.7(3) . . ?
C4 Si1 C1 114.6(3) . . ?
C4 Si1 C2 112.3(2) . . ?
C4 Si1 C3 114.2(2) . . ?
C4 Si2 C5 114.3(3) . . ?
C4 Si2 C6 113.0(2) . . ?
C4 Si2 C7 113.7(3) . . ?
C5 Si2 C6 103.9(3) . . ?
C5 Si2 C7 106.9(3) . . ?
C7 Si2 C6 104.2(3) . . ?
C4 Si3 C9 117.0(3) . . ?
C4 Si3 C10 107.0(2) . . ?
C8 Si3 C4 116.1(3) . . ?
C8 Si3 C9 102.3(4) . . ?
C8 Si3 C10 109.2(3) . . ?
C9 Si3 C10 104.4(3) . . ?
C10 N1 Mn1 98.8(3) . 2_666 ?
C11 N1 Mn1 123.2(3) . 2_666 ?
C11 N1 C10 109.2(4) . . ?
C11 N1 C12 108.5(4) . . ?
C12 N1 Mn1 104.6(3) . 2_666 ?
C12 N1 C10 112.1(4) . . ?
Mn1 N2 Mn1 88.10(13) . 2_666 ?
C13 N2 Mn1 109.1(3) . 2_666 ?
C13 N2 Mn1 121.5(3) . . ?
C13 N2 C17 111.7(4) . . ?
C17 N2 Mn1 106.6(3) . . ?
C17 N2 Mn1 118.5(3) . 2_666 ?
Si1 C1 H1C 109.5 . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
H1C C1 H1A 109.5 . . ?
H1C C1 H1B 109.5 . . ?
H1A C1 H1B 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 109.8(2) . 2_666 ?
Si1 C4 Si3 113.1(2) . . ?
Si2 C4 Mn1 108.4(2) . 2_666 ?
Si2 C4 Si1 113.3(2) . . ?
Si2 C4 Si3 112.7(2) . . ?
Si3 C4 Mn1 98.59(19) . 2_666 ?
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 . . ?
Si3 C10 H10A 108.9 . . ?
Si3 C10 H10B 108.9 . . ?
N1 C10 Si3 113.3(3) . . ?
N1 C10 H10A 108.9 . . ?
N1 C10 H10B 108.9 . . ?
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 109.3 . . ?
N1 C12 H12B 109.3 . . ?
N1 C12 C13 111.6(4) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N2 C13 C12 113.3(4) . . ?
C14 C13 N2 124.9(5) . . ?
C14 C13 C12 121.8(4) . . ?
C13 C14 H14 118.1 . . ?
C13 C14 C15 123.8(5) . . ?
C15 C14 H14 118.1 . . ?
C14 C15 H15A 109.8 . . ?
C14 C15 H15B 109.8 . . ?
C14 C15 C16 109.4(4) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.8 . . ?
C16 C15 H15B 109.8 . . ?
C15 C16 H16 118.7 . . ?
C17 C16 C15 122.5(6) . . ?
C17 C16 H16 118.7 . . ?
N2 C17 H17 116.7 . . ?
C16 C17 N2 126.6(5) . . ?
C16 C17 H17 116.7 . . ?

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 46.6(4) 2_666 . . . ?
Mn1 N1 C12 C13 37.8(4) 2_666 . . . ?
Mn1 N2 C13 C12 -60.9(5) . . . . ?
Mn1 N2 C13 C12 38.9(4) 2_666 . . . ?
Mn1 N2 C13 C14 -139.2(4) 2_666 . . . ?
Mn1 N2 C13 C14 121.0(5) . . . . ?
Mn1 N2 C17 C16 -127.4(5) . . . . ?
Mn1 N2 C17 C16 135.5(5) 2_666 . . . ?
N1 C12 C13 N2 -54.5(5) . . . . ?
N1 C12 C13 C14 123.7(5) . . . . ?
N2 C13 C14 C15 -2.6(8) . . . . ?
C1 Si1 C4 Mn1 43.6(3) . . . 2_666 ?
C1 Si1 C4 Si2 164.9(3) . . . . ?
C1 Si1 C4 Si3 -65.4(3) . . . . ?
C2 Si1 C4 Mn1 -74.0(3) . . . 2_666 ?
C2 Si1 C4 Si2 47.3(3) . . . . ?
C2 Si1 C4 Si3 177.0(3) . . . . ?
C3 Si1 C4 Mn1 165.7(3) . . . 2_666 ?
C3 Si1 C4 Si2 -73.1(4) . . . . ?
C3 Si1 C4 Si3 56.7(4) . . . . ?
C5 Si2 C4 Mn1 -66.0(3) . . . 2_666 ?
C5 Si2 C4 Si1 171.9(3) . . . . ?
C5 Si2 C4 Si3 42.0(3) . . . . ?
C6 Si2 C4 Mn1 52.5(3) . . . 2_666 ?
C6 Si2 C4 Si1 -69.6(3) . . . . ?
C6 Si2 C4 Si3 160.5(3) . . . . ?
C7 Si2 C4 Mn1 171.0(3) . . . 2_666 ?
C7 Si2 C4 Si1 48.9(4) . . . . ?
C7 Si2 C4 Si3 -81.1(4) . . . . ?
C8 Si3 C4 Mn1 -96.1(3) . . . 2_666 ?
C8 Si3 C4 Si1 19.8(4) . . . . ?
C8 Si3 C4 Si2 149.9(3) . . . . ?
C9 Si3 C4 Mn1 142.9(3) . . . 2_666 ?
C9 Si3 C4 Si1 -101.3(3) . . . . ?
C9 Si3 C4 Si2 28.8(4) . . . . ?
C10 Si3 C4 Mn1 26.2(3) . . . 2_666 ?
C10 Si3 C4 Si1 142.1(2) . . . . ?
C10 Si3 C4 Si2 -87.9(3) . . . . ?
C10 N1 C12 C13 -68.3(5) . . . . ?
C11 N1 C10 Si3 -83.3(4) . . . . ?
C11 N1 C12 C13 170.9(4) . . . . ?
C12 N1 C10 Si3 156.4(3) . . . . ?
C12 C13 C14 C15 179.5(5) . . . . ?
C13 N2 C17 C16 7.5(7) . . . . ?
C13 C14 C15 C16 9.7(7) . . . . ?
C14 C15 C16 C17 -8.5(7) . . . . ?
C15 C16 C17 N2 0.3(8) . . . . ?
C17 N2 C13 C12 171.9(4) . . . . ?
C17 N2 C13 C14 -6.2(6) . . . . ?


_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 1.512
_oxdiff_exptl_absorpt_empirical_full_min 0.591
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6681
_audit_block_doi                 10.5517/ccdc.csd.cc2b5c63
_database_code_depnum_ccdc_archive 'CCDC 2150104'
loop_
_audit_author_name
_audit_author_address
'Yin Zhu-Bao'
;Perking University
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C68 H136 Cl2 Mn4 N8 Si12, 2(C6 H14)'
_chemical_formula_sum            'C80 H164 Cl2 Mn4 N8 Si12'
_chemical_formula_weight         1865.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Mn Cl Si'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4374(6)
_cell_length_b                   15.6526(8)
_cell_length_c                   18.7151(10)
_cell_angle_alpha                107.997(5)
_cell_angle_beta                 105.323(5)
_cell_angle_gamma                101.251(5)
_cell_volume                     2673.9(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11385
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0220
_cell_measurement_theta_min      2.8180
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.686
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63121
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1002
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51851
_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         27.484
_diffrn_reflns_theta_min         2.312
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -89.00  -5.00   0.50    7.00    --   -1.70 -37.00 -30.00  168
  2  ω     45.00  87.00   0.50    7.00    --   -1.70  37.00-150.00   84
  3  ω     10.00  48.00   0.50    7.00    --   -1.70  77.00 -90.00   76
  4  ω     -9.00  17.00   0.50    7.00    --   -1.70  37.00-150.00   52
  5  ω     -9.00  17.00   0.50    7.00    --    1.90 -57.00  90.00   52
  6  ω     45.00  91.00   0.50    7.00    --    1.90  19.00 -30.00   92
  7  ω    -88.00 -39.00   0.50    7.00    --    1.90 -57.00  90.00   98
  8  ω    -52.00  16.00   0.50    7.00    --    1.90 -57.00-120.00  136
  9  ω    -12.00  22.00   0.50    7.00    --    1.90  57.00-120.00   68
 10  ω    -87.00   0.50   0.50    7.00    --    1.90 -57.00 120.00  175
;
_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      -0.0342524000
_diffrn_orient_matrix_UB_12      -0.0403363000
_diffrn_orient_matrix_UB_13      -0.0360680000
_diffrn_orient_matrix_UB_21      0.0005330000
_diffrn_orient_matrix_UB_22      -0.0292536000
_diffrn_orient_matrix_UB_23      0.0223659000
_diffrn_orient_matrix_UB_31      -0.0654883000
_diffrn_orient_matrix_UB_32      0.0038419000
_diffrn_orient_matrix_UB_33      0.0023572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9144
_reflns_number_total             12256
_reflns_odcompleteness_completeness 99.78
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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)'
_refine_diff_density_max         1.596
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12256
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0719
_refine_ls_restrained_S_all      1.059
_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)+(0.1063P)²+4.5886P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2100
_refine_special_details          
;
 ?
;
_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, All C(H,H,H,H,H,H) groups
2. Restrained distances
 C39-C40 = C39-C38 = C38A-C39A = C38A-C37A = C38-C37 = C36A-C37A = C37-C36 =
 C35-C36
 1.54 with sigma of 0.01
 C36A-C35 = C40-C39A
 1.54 with sigma of 0.001
 C35-C37A
 2.5 with sigma of 0.02
 C36A-C38A
 2.5 with sigma of 0.02
 C37A-C39A
 2.5 with sigma of 0.02
 C38A-C40
 2.5 with sigma of 0.02
 C36-C38
 2.5 with sigma of 0.02
 C38-C40
 2.5 with sigma of 0.02
 C37-C39
 2.5 with sigma of 0.02
 C37-C35
 2.5 with sigma of 0.02
3. Rigid bond restraints
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C35, C40, C36A, C37A, C38A, C39A, C36, C37, C38, C39
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
Cl1 \\sim Cl1A: within 3A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(C40) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C38A)
\\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C37) \\sim Ueq, Uanis(C37A) \\sim Ueq,
Uanis(C36A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C37A) \\sim Ueq, Uanis(C39A) \\sim Ueq, Uanis(C36A) \\sim Ueq,
Uanis(C38A) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C38) \\sim Ueq, Uanis(C39)
\\sim Ueq, Uanis(C37) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C40) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Sof(H35D)=Sof(H35E)=Sof(H35F)=Sof(H40D)=Sof(H40E)=Sof(H40F)=Sof(C36)=
 Sof(H36C)=Sof(H36D)=Sof(C37)=Sof(H37C)=Sof(H37D)=Sof(C38)=Sof(H38C)=Sof(H38D)=
 Sof(C39)=Sof(H39C)=Sof(H39D)=1-FVAR(1)
 Sof(H35A)=Sof(H35B)=Sof(H35C)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C36A)=
 Sof(H36A)=Sof(H36B)=Sof(C37A)=Sof(H37B)=Sof(H37A)=Sof(C38A)=Sof(H38A)=
 Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(H39B)=FVAR(1)
 Sof(Cl1A)=1-FVAR(2)
 Sof(Cl1)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12B,H12A), C23(H23A,H23B), C25(H25A,H25B), C36A(H36A,
 H36B), C37A(H37B,H37A), C38A(H38A,H38B), C39A(H39A,H39B), C36(H36C,H36D),
 C37(H37C,H37D), C38(H38C,H38D), C39(H39C,H39D)
6.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21)
6.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(H7B,H7A,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,
 H11C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C35(H35D,H35E,
 H35F), C40(H40A,H40B,H40C), C40(H40D,H40E,H40F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 -0.05037(5) 0.38030(4) 0.23163(3) 0.03044(15) Uani 1 1 d . . . . .
Mn2 Mn 0.98271(6) 0.84517(4) 0.71661(3) 0.03911(17) Uani 1 1 d . . . . .
Si1 Si -0.17850(12) 0.54525(7) 0.28008(6) 0.0371(2) Uani 1 1 d . . . . .
Si2 Si -0.36738(11) 0.36726(8) 0.12759(7) 0.0424(3) Uani 1 1 d . . . . .
Si3 Si -0.09970(11) 0.49725(8) 0.12604(6) 0.0373(2) Uani 1 1 d . . . . .
Si4 Si 0.89095(18) 1.00041(11) 0.81697(10) 0.0685(4) Uani 1 1 d . . . . .
Si5 Si 1.20719(15) 1.05107(9) 0.84325(9) 0.0614(4) Uani 1 1 d . . . . .
Si6 Si 0.99986(16) 1.02382(9) 0.67754(9) 0.0629(4) Uani 1 1 d . . . . .
N1 N 0.1023(3) 0.4055(2) 0.17130(17) 0.0331(6) Uani 1 1 d . . . . .
N2 N 0.1368(3) 0.4452(2) 0.33172(18) 0.0332(6) Uani 1 1 d . . . . .
N3 N 0.9920(4) 0.8334(3) 0.5969(2) 0.0495(9) Uani 1 1 d . . . . .
N4 N 0.7852(3) 0.7460(2) 0.63935(17) 0.0343(7) Uani 1 1 d . . . . .
C1 C -0.3099(6) 0.6111(4) 0.2672(3) 0.0589(12) Uani 1 1 d . . . . .
H1A H -0.3033 0.6372 0.2277 0.088 Uiso 1 1 calc GR . . . .
H1B H -0.2916 0.6611 0.3173 0.088 Uiso 1 1 calc GR . . . .
H1C H -0.4019 0.5688 0.2501 0.088 Uiso 1 1 calc GR . . . .
C2 C -0.0029(5) 0.6380(3) 0.3339(3) 0.0517(11) Uani 1 1 d . . . . .
H2A H 0.0686 0.6080 0.3425 0.078 Uiso 1 1 calc GR . . . .
H2B H -0.0007 0.6791 0.3846 0.078 Uiso 1 1 calc GR . . . .
H2C H 0.0128 0.6738 0.3020 0.078 Uiso 1 1 calc GR . . . .
C3 C -0.2070(5) 0.4941(3) 0.3563(2) 0.0455(9) Uani 1 1 d . . . . .
H3A H -0.3051 0.4709 0.3456 0.068 Uiso 1 1 calc GR . . . .
H3B H -0.1632 0.5421 0.4092 0.068 Uiso 1 1 calc GR . . . .
H3C H -0.1672 0.4432 0.3527 0.068 Uiso 1 1 calc GR . . . .
C4 C -0.1905(4) 0.4525(2) 0.1861(2) 0.0300(7) Uani 1 1 d . . . . .
C5 C -0.4908(5) 0.4156(4) 0.0695(3) 0.0651(14) Uani 1 1 d . . . . .
H5A H -0.4950 0.4731 0.1054 0.098 Uiso 1 1 calc GR . . . .
H5B H -0.5820 0.3704 0.0445 0.098 Uiso 1 1 calc GR . . . .
H5C H -0.4583 0.4276 0.0291 0.098 Uiso 1 1 calc GR . . . .
C6 C -0.4577(5) 0.3285(4) 0.1919(3) 0.0584(12) Uani 1 1 d . . . . .
H6A H -0.4022 0.3002 0.2215 0.088 Uiso 1 1 calc GR . . . .
H6B H -0.5471 0.2834 0.1585 0.088 Uiso 1 1 calc GR . . . .
H6C H -0.4698 0.3821 0.2285 0.088 Uiso 1 1 calc GR . . . .
C7 C -0.3651(5) 0.2540(3) 0.0543(3) 0.0611(13) Uani 1 1 d . . . . .
H7B H -0.4361 0.2022 0.0510 0.092 Uiso 1 1 calc GR . . . .
H7A H -0.2756 0.2447 0.0721 0.092 Uiso 1 1 calc GR . . . .
H7C H -0.3822 0.2574 0.0024 0.092 Uiso 1 1 calc GR . . . .
C8 C -0.0856(6) 0.6216(4) 0.1337(4) 0.0659(15) Uani 1 1 d . . . . .
H8A H -0.1762 0.6256 0.1089 0.099 Uiso 1 1 calc GR . . . .
H8B H -0.0245 0.6396 0.1070 0.099 Uiso 1 1 calc GR . . . .
H8C H -0.0491 0.6633 0.1891 0.099 Uiso 1 1 calc GR . . . .
C9 C -0.1763(5) 0.4280(4) 0.0142(3) 0.0624(14) Uani 1 1 d . . . . .
H9A H -0.1917 0.3621 0.0036 0.094 Uiso 1 1 calc GR . . . .
H9B H -0.1129 0.4480 -0.0105 0.094 Uiso 1 1 calc GR . . . .
H9C H -0.2633 0.4387 -0.0072 0.094 Uiso 1 1 calc GR . . . .
C10 C 0.0887(4) 0.4955(3) 0.1632(2) 0.0348(8) Uani 1 1 d . . . . .
H10A H 0.1333 0.5067 0.1262 0.042 Uiso 1 1 calc R . . . .
H10B H 0.1380 0.5468 0.2149 0.042 Uiso 1 1 calc R . . . .
C11 C 0.0813(5) 0.3329(3) 0.0926(2) 0.0475(10) Uani 1 1 d . . . . .
H11A H 0.0849 0.2747 0.0987 0.071 Uiso 1 1 calc GR . . . .
H11B H 0.1533 0.3534 0.0732 0.071 Uiso 1 1 calc GR . . . .
H11C H -0.0079 0.3238 0.0550 0.071 Uiso 1 1 calc GR . . . .
C12 C 0.2414(4) 0.4202(3) 0.2284(2) 0.0368(8) Uani 1 1 d . . . . .
H12B H 0.3121 0.4585 0.2170 0.044 Uiso 1 1 calc R . . . .
H12A H 0.2581 0.3597 0.2205 0.044 Uiso 1 1 calc R . . . .
C13 C 0.2551(4) 0.4677(2) 0.3150(2) 0.0305(7) Uani 1 1 d . . . . .
C14 C 0.3813(4) 0.5239(2) 0.3721(2) 0.0299(7) Uani 1 1 d . . . . .
H14 H 0.4577 0.5379 0.3564 0.036 Uiso 1 1 calc R . . . .
C15 C 0.3985(4) 0.5618(2) 0.4553(2) 0.0301(7) Uani 1 1 d . . . . .
C16 C 0.2731(4) 0.5359(3) 0.4711(2) 0.0338(8) Uani 1 1 d . . . . .
H16 H 0.2747 0.5570 0.5237 0.041 Uiso 1 1 calc R . . . .
C17 C 0.1511(4) 0.4808(3) 0.4105(2) 0.0356(8) Uani 1 1 d . . . . .
H17 H 0.0721 0.4666 0.4240 0.043 Uiso 1 1 calc R . . . .
C18 C 0.5269(4) 0.6219(2) 0.5166(2) 0.0304(7) Uani 1 1 d . . . . .
C19 C 0.5423(4) 0.6606(2) 0.5994(2) 0.0332(7) Uani 1 1 d . . . . .
H19 H 0.4664 0.6455 0.6152 0.040 Uiso 1 1 calc R . . . .
C20 C 0.6678(4) 0.7197(3) 0.6558(2) 0.0343(8) Uani 1 1 d . . . . .
H20 H 0.6729 0.7435 0.7090 0.041 Uiso 1 1 calc R . . . .
C21 C 0.6496(4) 0.6518(3) 0.5007(2) 0.0351(8) Uani 1 1 d . . . . .
H21 H 0.6475 0.6309 0.4481 0.042 Uiso 1 1 calc R . . . .
C22 C 0.7709(4) 0.7103(3) 0.5604(2) 0.0364(8) Uani 1 1 d . . . . .
C23 C 0.9013(5) 0.7376(3) 0.5417(3) 0.0529(11) Uani 1 1 d . . . . .
H23A H 0.9525 0.6928 0.5455 0.063 Uiso 1 1 calc R . . . .
H23B H 0.8756 0.7349 0.4871 0.063 Uiso 1 1 calc R . . . .
C24 C 1.1285(6) 0.8493(5) 0.5870(4) 0.0783(18) Uani 1 1 d . . . . .
H24A H 1.1869 0.9117 0.6228 0.117 Uiso 1 1 calc GR . . . .
H24B H 1.1167 0.8427 0.5328 0.117 Uiso 1 1 calc GR . . . .
H24C H 1.1712 0.8040 0.5991 0.117 Uiso 1 1 calc GR . . . .
C25 C 0.9279(5) 0.9079(3) 0.5861(3) 0.0590(13) Uani 1 1 d . . . . .
H25A H 0.8282 0.8842 0.5733 0.071 Uiso 1 1 calc R . . . .
H25B H 0.9426 0.9204 0.5407 0.071 Uiso 1 1 calc R . . . .
C26 C 1.1568(8) 1.0969(5) 0.6683(5) 0.105(3) Uani 1 1 d . . . . .
H26A H 1.1718 1.1624 0.6975 0.158 Uiso 1 1 calc GR . . . .
H26B H 1.1410 1.0859 0.6128 0.158 Uiso 1 1 calc GR . . . .
H26C H 1.2374 1.0795 0.6898 0.158 Uiso 1 1 calc GR . . . .
C27 C 0.8665(9) 1.0869(5) 0.6556(5) 0.112(3) Uani 1 1 d . . . . .
H27A H 0.7749 1.0454 0.6413 0.168 Uiso 1 1 calc GR . . . .
H27B H 0.8722 1.1057 0.6121 0.168 Uiso 1 1 calc GR . . . .
H27C H 0.8846 1.1417 0.7024 0.168 Uiso 1 1 calc GR . . . .
C28 C 1.0263(5) 0.9960(3) 0.7686(3) 0.0486(11) Uani 1 1 d . . . . .
C29 C 0.7079(7) 0.9674(5) 0.7466(5) 0.090(2) Uani 1 1 d . . . . .
H29A H 0.6920 1.0211 0.7355 0.135 Uiso 1 1 calc GR . . . .
H29B H 0.6437 0.9468 0.7707 0.135 Uiso 1 1 calc GR . . . .
H29C H 0.6944 0.9173 0.6975 0.135 Uiso 1 1 calc GR . . . .
C30 C 0.9221(9) 1.1179(5) 0.8977(5) 0.115(3) Uani 1 1 d . . . . .
H30A H 1.0119 1.1356 0.9381 0.172 Uiso 1 1 calc GR . . . .
H30B H 0.8512 1.1132 0.9214 0.172 Uiso 1 1 calc GR . . . .
H30C H 0.9189 1.1648 0.8747 0.172 Uiso 1 1 calc GR . . . .
C31 C 0.8758(7) 0.9106(5) 0.8650(4) 0.0828(18) Uani 1 1 d . . . . .
H31A H 0.8599 0.8492 0.8260 0.124 Uiso 1 1 calc GR . . . .
H31B H 0.7993 0.9102 0.8843 0.124 Uiso 1 1 calc GR . . . .
H31C H 0.9605 0.9267 0.9089 0.124 Uiso 1 1 calc GR . . . .
C32 C 1.2641(7) 1.1840(4) 0.8805(5) 0.102(3) Uani 1 1 d . . . . .
H32A H 1.2606 1.2030 0.8360 0.152 Uiso 1 1 calc GR . . . .
H32B H 1.3576 1.2086 0.9183 0.152 Uiso 1 1 calc GR . . . .
H32C H 1.2028 1.2080 0.9060 0.152 Uiso 1 1 calc GR . . . .
C33 C 1.2283(7) 1.0212(5) 0.9344(3) 0.089(2) Uani 1 1 d . . . . .
H33A H 1.1772 1.0514 0.9647 0.134 Uiso 1 1 calc GR . . . .
H33B H 1.3252 1.0426 0.9669 0.134 Uiso 1 1 calc GR . . . .
H33C H 1.1932 0.9542 0.9184 0.134 Uiso 1 1 calc GR . . . .
C34 C 1.3440(6) 1.0127(4) 0.8063(4) 0.0773(17) Uani 1 1 d . . . . .
H34A H 1.3181 0.9452 0.7846 0.116 Uiso 1 1 calc GR . . . .
H34B H 1.4314 1.0375 0.8499 0.116 Uiso 1 1 calc GR . . . .
H34C H 1.3528 1.0358 0.7653 0.116 Uiso 1 1 calc GR . . . .
Cl1 Cl -0.109(3) 0.2180(11) 0.2039(17) 0.085(5) Uani 0.169(16) 1 d . U P A 1
Cl1A Cl -0.1440(3) 0.23067(18) 0.2343(3) 0.0592(11) Uani 0.831(16) 1 d . U P A
2
C35 C 0.4410(13) 0.8708(9) 0.5468(6) 0.169(4) Uani 1 1 d D U . . .
H35A H 0.4513 0.9337 0.5482 0.254 Uiso 0.544(12) 1 calc GR . P B 1
H35B H 0.5303 0.8659 0.5726 0.254 Uiso 0.544(12) 1 calc GR . P B 1
H35C H 0.3788 0.8567 0.5742 0.254 Uiso 0.544(12) 1 calc GR . P B 1
H35D H 0.4852 0.8502 0.5875 0.254 Uiso 0.456(12) 1 calc GR . P B 2
H35E H 0.3455 0.8325 0.5198 0.254 Uiso 0.456(12) 1 calc GR . P B 2
H35F H 0.4448 0.9354 0.5710 0.254 Uiso 0.456(12) 1 calc GR . P B 2
C40 C 0.3727(14) 0.7400(10) 0.1836(6) 0.187(5) Uani 1 1 d D U . . .
H40A H 0.3579 0.7854 0.1601 0.280 Uiso 0.544(12) 1 calc GR . P B 1
H40B H 0.2845 0.7012 0.1782 0.280 Uiso 0.544(12) 1 calc GR . P B 1
H40C H 0.4197 0.7012 0.1567 0.280 Uiso 0.544(12) 1 calc GR . P B 1
H40D H 0.3136 0.7799 0.1858 0.280 Uiso 0.456(12) 1 calc GR . P B 2
H40E H 0.3227 0.6799 0.1407 0.280 Uiso 0.456(12) 1 calc GR . P B 2
H40F H 0.4536 0.7686 0.1744 0.280 Uiso 0.456(12) 1 calc GR . P B 2
C36A C 0.3810(13) 0.8005(9) 0.4591(6) 0.103(4) Uani 0.544(12) 1 d D U P B 1
H36A H 0.2880 0.8024 0.4340 0.124 Uiso 0.544(12) 1 calc R . P B 1
H36B H 0.3739 0.7372 0.4576 0.124 Uiso 0.544(12) 1 calc R . P B 1
C37A C 0.4740(19) 0.8241(15) 0.4120(7) 0.136(6) Uani 0.544(12) 1 d D U P B 1
H37B H 0.4925 0.8897 0.4185 0.163 Uiso 0.544(12) 1 calc R . P B 1
H37A H 0.5620 0.8117 0.4300 0.163 Uiso 0.544(12) 1 calc R . P B 1
C38A C 0.3899(15) 0.7591(11) 0.3240(7) 0.102(4) Uani 0.544(12) 1 d D U P B 1
H38A H 0.3862 0.6943 0.3160 0.122 Uiso 0.544(12) 1 calc R . P B 1
H38B H 0.2954 0.7628 0.3096 0.122 Uiso 0.544(12) 1 calc R . P B 1
C39A C 0.4624(15) 0.7915(13) 0.2730(6) 0.122(5) Uani 0.544(12) 1 d D U P B 1
H39A H 0.5516 0.7792 0.2824 0.146 Uiso 0.544(12) 1 calc R . P B 1
H39B H 0.4794 0.8589 0.2878 0.146 Uiso 0.544(12) 1 calc R . P B 1
C36 C 0.5158(17) 0.8618(15) 0.4869(8) 0.126(6) Uani 0.456(12) 1 d D U P B 2
H36C H 0.5973 0.8426 0.5051 0.151 Uiso 0.456(12) 1 calc R . P B 2
H36D H 0.5472 0.9228 0.4839 0.151 Uiso 0.456(12) 1 calc R . P B 2
C37 C 0.422(2) 0.7904(15) 0.4039(8) 0.122(7) Uani 0.456(12) 1 d D U P B 2
H37C H 0.4291 0.7283 0.3997 0.147 Uiso 0.456(12) 1 calc R . P B 2
H37D H 0.3261 0.7889 0.3970 0.147 Uiso 0.456(12) 1 calc R . P B 2
C38 C 0.459(2) 0.8129(12) 0.3379(8) 0.123(6) Uani 0.456(12) 1 d D U P B 2
H38C H 0.5590 0.8421 0.3563 0.147 Uiso 0.456(12) 1 calc R . P B 2
H38D H 0.4138 0.8579 0.3261 0.147 Uiso 0.456(12) 1 calc R . P B 2
C39 C 0.417(2) 0.7267(13) 0.2619(8) 0.131(6) Uani 0.456(12) 1 d D U P B 2
H39C H 0.4947 0.7011 0.2641 0.157 Uiso 0.456(12) 1 calc R . P B 2
H39D H 0.3407 0.6797 0.2616 0.157 Uiso 0.456(12) 1 calc R . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn1 N1 2.225(3) . ?
Mn1 N2 2.115(3) . ?
Mn1 C4 2.174(3) . ?
Mn1 Cl1 2.346(15) . ?
Mn1 Cl1A 2.377(2) . ?
Mn2 N3 2.220(4) . ?
Mn2 N4 2.131(3) . ?
Mn2 C28 2.158(4) . ?
Mn2 Cl1 2.307(14) 2_666 ?
Mn2 Cl1A 2.392(2) 2_666 ?
Si1 C1 1.879(5) . ?
Si1 C2 1.888(5) . ?
Si1 C3 1.898(4) . ?
Si1 C4 1.858(4) . ?
Si2 C4 1.858(4) . ?
Si2 C5 1.887(5) . ?
Si2 C6 1.879(5) . ?
Si2 C7 1.886(5) . ?
Si3 C4 1.856(4) . ?
Si3 C8 1.881(5) . ?
Si3 C9 1.889(5) . ?
Si3 C10 1.913(4) . ?
Si4 C28 1.870(6) . ?
Si4 C29 1.875(7) . ?
Si4 C30 1.887(6) . ?
Si4 C31 1.892(7) . ?
Si5 C28 1.867(4) . ?
Si5 C32 1.890(6) . ?
Si5 C33 1.875(7) . ?
Si5 C34 1.865(7) . ?
Si6 C25 1.912(5) . ?
Si6 C26 1.888(7) . ?
Si6 C27 1.888(7) . ?
Si6 C28 1.850(5) . ?
N1 C10 1.492(5) . ?
N1 C11 1.486(5) . ?
N1 C12 1.483(4) . ?
N2 C13 1.360(5) . ?
N2 C17 1.361(5) . ?
N3 C23 1.477(5) . ?
N3 C24 1.468(7) . ?
N3 C25 1.494(7) . ?
N4 C20 1.359(5) . ?
N4 C22 1.363(5) . ?
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 H7B 0.9600 . ?
C7 H7A 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 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 C13 1.514(5) . ?
C13 C14 1.369(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.432(5) . ?
C15 C16 1.427(5) . ?
C15 C18 1.423(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.362(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.430(5) . ?
C18 C21 1.415(5) . ?
C19 H19 0.9300 . ?
C19 C20 1.370(5) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.362(5) . ?
C22 C23 1.509(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
Cl1 Mn2 2.307(14) 2_666 ?
Cl1A Mn2 2.392(2) 2_666 ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C35 H35D 0.9600 . ?
C35 H35E 0.9600 . ?
C35 H35F 0.9600 . ?
C35 C36A 1.5390(10) . ?
C35 C36 1.515(9) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 H40D 0.9600 . ?
C40 H40E 0.9600 . ?
C40 H40F 0.9600 . ?
C40 C39A 1.5394(10) . ?
C40 C39 1.508(9) . ?
C36A H36A 0.9700 . ?
C36A H36B 0.9700 . ?
C36A C37A 1.540(9) . ?
C37A H37B 0.9700 . ?
C37A H37A 0.9700 . ?
C37A C38A 1.539(9) . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A C39A 1.507(9) . ?
C39A H39A 0.9700 . ?
C39A H39B 0.9700 . ?
C36 H36C 0.9700 . ?
C36 H36D 0.9700 . ?
C36 C37 1.522(10) . ?
C37 H37C 0.9700 . ?
C37 H37D 0.9700 . ?
C37 C38 1.505(10) . ?
C38 H38C 0.9700 . ?
C38 H38D 0.9700 . ?
C38 C39 1.513(10) . ?
C39 H39C 0.9700 . ?
C39 H39D 0.9700 . ?

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 Cl1 105.0(10) . . ?
N1 Mn1 Cl1A 122.88(16) . . ?
N2 Mn1 N1 79.57(11) . . ?
N2 Mn1 C4 125.51(13) . . ?
N2 Mn1 Cl1 107.1(3) . . ?
N2 Mn1 Cl1A 105.10(10) . . ?
C4 Mn1 N1 98.82(12) . . ?
C4 Mn1 Cl1 125.2(5) . . ?
C4 Mn1 Cl1A 119.55(11) . . ?
N3 Mn2 Cl1 123.3(10) . 2_666 ?
N3 Mn2 Cl1A 105.15(18) . 2_666 ?
N4 Mn2 N3 78.54(12) . . ?
N4 Mn2 C28 125.93(15) . . ?
N4 Mn2 Cl1 110.9(4) . 2_666 ?
N4 Mn2 Cl1A 111.51(10) . 2_666 ?
C28 Mn2 N3 97.98(17) . . ?
C28 Mn2 Cl1 115.2(5) . 2_666 ?
C28 Mn2 Cl1A 121.15(13) . 2_666 ?
C1 Si1 C2 105.9(2) . . ?
C1 Si1 C3 105.1(2) . . ?
C2 Si1 C3 104.6(2) . . ?
C4 Si1 C1 114.7(2) . . ?
C4 Si1 C2 114.04(19) . . ?
C4 Si1 C3 111.60(18) . . ?
C4 Si2 C5 113.6(2) . . ?
C4 Si2 C6 113.1(2) . . ?
C4 Si2 C7 112.9(2) . . ?
C6 Si2 C5 104.9(3) . . ?
C6 Si2 C7 104.2(3) . . ?
C7 Si2 C5 107.4(2) . . ?
C4 Si3 C8 117.6(2) . . ?
C4 Si3 C9 115.5(2) . . ?
C4 Si3 C10 107.19(16) . . ?
C8 Si3 C9 102.6(3) . . ?
C8 Si3 C10 105.0(2) . . ?
C9 Si3 C10 108.3(2) . . ?
C28 Si4 C29 115.2(3) . . ?
C28 Si4 C30 114.8(3) . . ?
C28 Si4 C31 111.6(3) . . ?
C29 Si4 C30 106.0(4) . . ?
C29 Si4 C31 101.8(3) . . ?
C30 Si4 C31 106.3(4) . . ?
C28 Si5 C32 112.8(3) . . ?
C28 Si5 C33 112.6(3) . . ?
C33 Si5 C32 106.3(3) . . ?
C34 Si5 C28 114.7(3) . . ?
C34 Si5 C32 106.0(3) . . ?
C34 Si5 C33 103.5(3) . . ?
C26 Si6 C25 106.8(3) . . ?
C26 Si6 C27 102.5(4) . . ?
C27 Si6 C25 103.0(3) . . ?
C28 Si6 C25 108.3(2) . . ?
C28 Si6 C26 117.5(3) . . ?
C28 Si6 C27 117.3(4) . . ?
C10 N1 Mn1 100.5(2) . . ?
C11 N1 Mn1 118.4(3) . . ?
C11 N1 C10 111.0(3) . . ?
C12 N1 Mn1 106.7(2) . . ?
C12 N1 C10 111.0(3) . . ?
C12 N1 C11 109.0(3) . . ?
C13 N2 Mn1 115.8(2) . . ?
C13 N2 C17 115.6(3) . . ?
C17 N2 Mn1 127.7(3) . . ?
C23 N3 Mn2 105.3(3) . . ?
C23 N3 C25 112.4(4) . . ?
C24 N3 Mn2 118.7(3) . . ?
C24 N3 C23 109.8(4) . . ?
C24 N3 C25 111.1(4) . . ?
C25 N3 Mn2 99.2(3) . . ?
C20 N4 Mn2 129.6(2) . . ?
C20 N4 C22 115.2(3) . . ?
C22 N4 Mn2 114.8(3) . . ?
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 101.74(15) . . ?
Si1 C4 Si2 114.45(19) . . ?
Si2 C4 Mn1 109.44(17) . . ?
Si3 C4 Mn1 100.12(16) . . ?
Si3 C4 Si1 114.07(18) . . ?
Si3 C4 Si2 114.94(18) . . ?
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 H7B 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7B C7 H7A 109.5 . . ?
H7B C7 H7C 109.5 . . ?
H7A 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 . . ?
Si3 C10 H10A 108.7 . . ?
Si3 C10 H10B 108.7 . . ?
N1 C10 Si3 114.1(2) . . ?
N1 C10 H10A 108.7 . . ?
N1 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
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 H12B 109.0 . . ?
N1 C12 H12A 109.0 . . ?
N1 C12 C13 112.8(3) . . ?
H12B C12 H12A 107.8 . . ?
C13 C12 H12B 109.0 . . ?
C13 C12 H12A 109.0 . . ?
N2 C13 C12 115.3(3) . . ?
N2 C13 C14 123.6(3) . . ?
C14 C13 C12 121.0(3) . . ?
C13 C14 H14 119.2 . . ?
C13 C14 C15 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C16 C15 C14 113.5(3) . . ?
C18 C15 C14 123.7(3) . . ?
C18 C15 C16 122.8(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.1(3) . . ?
C17 C16 H16 119.4 . . ?
N2 C17 C16 124.5(4) . . ?
N2 C17 H17 117.7 . . ?
C16 C17 H17 117.7 . . ?
C15 C18 C19 123.2(3) . . ?
C21 C18 C15 123.0(3) . . ?
C21 C18 C19 113.8(3) . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
N4 C20 C19 124.4(3) . . ?
N4 C20 H20 117.8 . . ?
C19 C20 H20 117.8 . . ?
C18 C21 H21 119.1 . . ?
C22 C21 C18 121.9(3) . . ?
C22 C21 H21 119.1 . . ?
N4 C22 C23 115.6(3) . . ?
C21 C22 N4 123.9(4) . . ?
C21 C22 C23 120.5(4) . . ?
N3 C23 C22 111.9(4) . . ?
N3 C23 H23A 109.2 . . ?
N3 C23 H23B 109.2 . . ?
C22 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N3 C24 H24A 109.5 . . ?
N3 C24 H24B 109.5 . . ?
N3 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si6 C25 H25A 108.7 . . ?
Si6 C25 H25B 108.7 . . ?
N3 C25 Si6 114.2(3) . . ?
N3 C25 H25A 108.7 . . ?
N3 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
Si6 C26 H26A 109.5 . . ?
Si6 C26 H26B 109.5 . . ?
Si6 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si6 C27 H27A 109.5 . . ?
Si6 C27 H27B 109.5 . . ?
Si6 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si4 C28 Mn2 98.8(2) . . ?
Si5 C28 Mn2 110.0(2) . . ?
Si5 C28 Si4 112.4(2) . . ?
Si6 C28 Mn2 100.4(2) . . ?
Si6 C28 Si4 118.6(2) . . ?
Si6 C28 Si5 114.3(3) . . ?
Si4 C29 H29A 109.5 . . ?
Si4 C29 H29B 109.5 . . ?
Si4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si4 C30 H30A 109.5 . . ?
Si4 C30 H30B 109.5 . . ?
Si4 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si5 C32 H32A 109.5 . . ?
Si5 C32 H32B 109.5 . . ?
Si5 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si5 C33 H33A 109.5 . . ?
Si5 C33 H33B 109.5 . . ?
Si5 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si5 C34 H34A 109.5 . . ?
Si5 C34 H34B 109.5 . . ?
Si5 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Mn2 Cl1 Mn1 122.3(6) 2_666 . ?
Mn1 Cl1A Mn2 117.47(11) . 2_666 ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
H35D C35 H35E 109.5 . . ?
H35D C35 H35F 109.5 . . ?
H35E C35 H35F 109.5 . . ?
C36A C35 H35A 109.5 . . ?
C36A C35 H35B 109.5 . . ?
C36A C35 H35C 109.5 . . ?
C36 C35 H35D 109.5 . . ?
C36 C35 H35E 109.5 . . ?
C36 C35 H35F 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
H40D C40 H40E 109.5 . . ?
H40D C40 H40F 109.5 . . ?
H40E C40 H40F 109.5 . . ?
C39A C40 H40A 109.5 . . ?
C39A C40 H40B 109.5 . . ?
C39A C40 H40C 109.5 . . ?
C39 C40 H40D 109.5 . . ?
C39 C40 H40E 109.5 . . ?
C39 C40 H40F 109.5 . . ?
C35 C36A H36A 109.4 . . ?
C35 C36A H36B 109.4 . . ?
C35 C36A C37A 111.0(8) . . ?
H36A C36A H36B 108.0 . . ?
C37A C36A H36A 109.4 . . ?
C37A C36A H36B 109.4 . . ?
C36A C37A H37B 110.8 . . ?
C36A C37A H37A 110.8 . . ?
H37B C37A H37A 108.8 . . ?
C38A C37A C36A 104.9(9) . . ?
C38A C37A H37B 110.8 . . ?
C38A C37A H37A 110.8 . . ?
C37A C38A H38A 110.2 . . ?
C37A C38A H38B 110.2 . . ?
H38A C38A H38B 108.5 . . ?
C39A C38A C37A 107.4(9) . . ?
C39A C38A H38A 110.2 . . ?
C39A C38A H38B 110.2 . . ?
C40 C39A H39A 109.5 . . ?
C40 C39A H39B 109.5 . . ?
C38A C39A C40 110.5(9) . . ?
C38A C39A H39A 109.5 . . ?
C38A C39A H39B 109.5 . . ?
H39A C39A H39B 108.1 . . ?
C35 C36 H36C 109.3 . . ?
C35 C36 H36D 109.3 . . ?
C35 C36 C37 111.7(10) . . ?
H36C C36 H36D 107.9 . . ?
C37 C36 H36C 109.3 . . ?
C37 C36 H36D 109.3 . . ?
C36 C37 H37C 109.1 . . ?
C36 C37 H37D 109.1 . . ?
H37C C37 H37D 107.8 . . ?
C38 C37 C36 112.6(11) . . ?
C38 C37 H37C 109.1 . . ?
C38 C37 H37D 109.1 . . ?
C37 C38 H38C 109.0 . . ?
C37 C38 H38D 109.0 . . ?
C37 C38 C39 112.9(11) . . ?
H38C C38 H38D 107.8 . . ?
C39 C38 H38C 109.0 . . ?
C39 C38 H38D 109.0 . . ?
C40 C39 C38 117.1(11) . . ?
C40 C39 H39C 108.0 . . ?
C40 C39 H39D 108.0 . . ?
C38 C39 H39C 108.0 . . ?
C38 C39 H39D 108.0 . . ?
H39C C39 H39D 107.3 . . ?

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 -44.8(2) . . . . ?
Mn1 N1 C12 C13 -32.7(4) . . . . ?
Mn1 N2 C13 C12 -16.0(4) . . . . ?
Mn1 N2 C13 C14 168.3(3) . . . . ?
Mn1 N2 C17 C16 -168.1(3) . . . . ?
Mn2 N3 C23 C22 39.9(4) . . . . ?
Mn2 N3 C25 Si6 46.5(3) . . . . ?
Mn2 N4 C20 C19 174.2(3) . . . . ?
Mn2 N4 C22 C21 -174.7(3) . . . . ?
Mn2 N4 C22 C23 6.8(4) . . . . ?
N1 C12 C13 N2 33.9(5) . . . . ?
N1 C12 C13 C14 -150.3(3) . . . . ?
N2 C13 C14 C15 1.7(5) . . . . ?
N4 C22 C23 N3 -33.1(6) . . . . ?
C1 Si1 C4 Mn1 -170.0(2) . . . . ?
C1 Si1 C4 Si2 -52.1(3) . . . . ?
C1 Si1 C4 Si3 83.1(3) . . . . ?
C2 Si1 C4 Mn1 67.6(2) . . . . ?
C2 Si1 C4 Si2 -174.5(2) . . . . ?
C2 Si1 C4 Si3 -39.2(3) . . . . ?
C3 Si1 C4 Mn1 -50.6(2) . . . . ?
C3 Si1 C4 Si2 67.3(2) . . . . ?
C3 Si1 C4 Si3 -157.5(2) . . . . ?
C5 Si2 C4 Mn1 -169.7(2) . . . . ?
C5 Si2 C4 Si1 76.9(3) . . . . ?
C5 Si2 C4 Si3 -58.0(3) . . . . ?
C6 Si2 C4 Mn1 70.9(3) . . . . ?
C6 Si2 C4 Si1 -42.5(3) . . . . ?
C6 Si2 C4 Si3 -177.4(2) . . . . ?
C7 Si2 C4 Mn1 -47.1(3) . . . . ?
C7 Si2 C4 Si1 -160.5(2) . . . . ?
C7 Si2 C4 Si3 64.6(3) . . . . ?
C8 Si3 C4 Mn1 -136.9(2) . . . . ?
C8 Si3 C4 Si1 -29.1(3) . . . . ?
C8 Si3 C4 Si2 106.0(3) . . . . ?
C9 Si3 C4 Mn1 101.7(2) . . . . ?
C9 Si3 C4 Si1 -150.5(2) . . . . ?
C9 Si3 C4 Si2 -15.4(3) . . . . ?
C10 Si3 C4 Mn1 -19.1(2) . . . . ?
C10 Si3 C4 Si1 88.7(2) . . . . ?
C10 Si3 C4 Si2 -136.2(2) . . . . ?
C10 N1 C12 C13 75.9(4) . . . . ?
C11 N1 C10 Si3 81.3(3) . . . . ?
C11 N1 C12 C13 -161.6(3) . . . . ?
C12 N1 C10 Si3 -157.4(3) . . . . ?
C12 C13 C14 C15 -173.8(3) . . . . ?
C13 N2 C17 C16 0.1(5) . . . . ?
C13 C14 C15 C16 -0.7(5) . . . . ?
C13 C14 C15 C18 -178.8(3) . . . . ?
C14 C15 C16 C17 -0.4(5) . . . . ?
C14 C15 C18 C19 178.8(3) . . . . ?
C14 C15 C18 C21 1.5(6) . . . . ?
C15 C16 C17 N2 0.8(6) . . . . ?
C15 C18 C19 C20 -178.6(3) . . . . ?
C15 C18 C21 C22 179.2(4) . . . . ?
C16 C15 C18 C19 0.9(5) . . . . ?
C16 C15 C18 C21 -176.5(3) . . . . ?
C17 N2 C13 C12 174.4(3) . . . . ?
C17 N2 C13 C14 -1.3(5) . . . . ?
C18 C15 C16 C17 177.7(3) . . . . ?
C18 C19 C20 N4 -0.3(6) . . . . ?
C18 C21 C22 N4 -0.9(6) . . . . ?
C18 C21 C22 C23 177.5(4) . . . . ?
C19 C18 C21 C22 1.6(5) . . . . ?
C20 N4 C22 C21 -0.5(6) . . . . ?
C20 N4 C22 C23 -179.0(4) . . . . ?
C21 C18 C19 C20 -1.0(5) . . . . ?
C21 C22 C23 N3 148.4(4) . . . . ?
C22 N4 C20 C19 1.1(5) . . . . ?
C23 N3 C25 Si6 157.3(3) . . . . ?
C24 N3 C23 C22 168.7(5) . . . . ?
C24 N3 C25 Si6 -79.2(5) . . . . ?
C25 Si6 C28 Mn2 6.8(3) . . . . ?
C25 Si6 C28 Si4 -99.3(3) . . . . ?
C25 Si6 C28 Si5 124.4(3) . . . . ?
C25 N3 C23 C22 -67.2(5) . . . . ?
C26 Si6 C28 Mn2 -114.3(4) . . . . ?
C26 Si6 C28 Si4 139.6(4) . . . . ?
C26 Si6 C28 Si5 3.3(4) . . . . ?
C27 Si6 C28 Mn2 122.7(3) . . . . ?
C27 Si6 C28 Si4 16.6(4) . . . . ?
C27 Si6 C28 Si5 -119.6(3) . . . . ?
C29 Si4 C28 Mn2 -74.9(3) . . . . ?
C29 Si4 C28 Si5 169.2(3) . . . . ?
C29 Si4 C28 Si6 32.1(4) . . . . ?
C30 Si4 C28 Mn2 161.5(4) . . . . ?
C30 Si4 C28 Si5 45.6(4) . . . . ?
C30 Si4 C28 Si6 -91.5(4) . . . . ?
C31 Si4 C28 Mn2 40.5(3) . . . . ?
C31 Si4 C28 Si5 -75.4(3) . . . . ?
C31 Si4 C28 Si6 147.5(3) . . . . ?
C32 Si5 C28 Mn2 171.4(4) . . . . ?
C32 Si5 C28 Si4 -79.6(4) . . . . ?
C32 Si5 C28 Si6 59.4(4) . . . . ?
C33 Si5 C28 Mn2 -68.2(4) . . . . ?
C33 Si5 C28 Si4 40.8(4) . . . . ?
C33 Si5 C28 Si6 179.7(3) . . . . ?
C34 Si5 C28 Mn2 49.8(3) . . . . ?
C34 Si5 C28 Si4 158.8(3) . . . . ?
C34 Si5 C28 Si6 -62.2(3) . . . . ?
C35 C36A C37A C38A -171.2(14) . . . . ?
C35 C36 C37 C38 150.9(19) . . . . ?
C36A C35 C36 C37 4.4(15) . . . . ?
C36A C37A C38A C39A 169.3(16) . . . . ?
C37A C38A C39A C40 -171.3(16) . . . . ?
C39A C40 C39 C38 26.0(16) . . . . ?
C36 C35 C36A C37A -11.0(17) . . . . ?
C36 C37 C38 C39 154.2(19) . . . . ?
C37 C38 C39 C40 147(2) . . . . ?
C39 C40 C39A C38A -38.4(16) . . . . ?


_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 1.469
_oxdiff_exptl_absorpt_empirical_full_min 0.775
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6157
_database_code_depnum_ccdc_archive 'CCDC 2125716'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(C31 H58 Li2 N2 O Si3)'
_chemical_formula_sum            'C62 H116 Li4 N4 O2 Si6'
_chemical_formula_weight         1145.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Si N Li O'
_chemical_oxdiff_usercomment     'FHM201214, 58Fe42Cugua'
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'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0442(3)
_cell_length_b                   16.4938(4)
_cell_length_c                   22.9493(5)
_cell_angle_alpha                77.906(2)
_cell_angle_beta                 84.578(2)
_cell_angle_gamma                75.704(2)
_cell_volume                     3598.77(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    22978
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.3090
_cell_measurement_theta_min      2.4380
_shelx_estimated_absorpt_T_max   0.970
_shelx_estimated_absorpt_T_min   0.970
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    1.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51412
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.022
_diffrn_reflns_theta_min         2.192
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00 -24.00   0.50    4.03    --  -12.90 -57.00 -30.00   52
  2  ω    -10.00 102.00   0.50    4.03    --   12.90  77.00  30.00  224
  3  ω     28.00  73.00   0.50    4.03    --   12.90  57.00  90.00   90
  4  ω    -13.00  80.00   0.50    4.03    --   12.90  57.00-180.00  186
  5  ω     -6.00 102.00   0.50    4.03    --   12.90  57.00   0.00  216
  6  ω    -26.00  76.00   0.50    4.03    --   12.90  77.00-150.00  204
  7  ω    -14.00  97.00   0.50    4.03    --   12.90  57.00 -60.00  222
  8  ω    -28.00  -3.00   0.50    4.03    --   12.90 -19.00  90.00   50
  9  ω    -64.00 -38.00   0.50    4.03    --   12.90 -19.00  90.00   52
;
_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      -0.0043155000
_diffrn_orient_matrix_UB_12      -0.0237001000
_diffrn_orient_matrix_UB_13      0.0294319000
_diffrn_orient_matrix_UB_21      0.0449674000
_diffrn_orient_matrix_UB_22      0.0214032000
_diffrn_orient_matrix_UB_23      0.0093267000
_diffrn_orient_matrix_UB_31      -0.0572790000
_diffrn_orient_matrix_UB_32      0.0320283000
_diffrn_orient_matrix_UB_33      0.0069232000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11168
_reflns_number_total             14186
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.529
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     852
_refine_ls_number_reflns         14186
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.019
_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)+(0.0857P)²+1.2534P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1486
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H59C)=Sof(H59D)=Sof(H61C)=Sof(H61D)=Sof(C60A)=Sof(H60C)=Sof(H60D)=1-FVAR(1)
 Sof(H59A)=Sof(H59B)=Sof(H61A)=Sof(H61B)=Sof(C60)=Sof(H60A)=Sof(H60B)=FVAR(1)
 Sof(H29C)=Sof(H29D)=Sof(C28A)=Sof(H28C)=Sof(H28D)=1-FVAR(2)
 Sof(H29A)=Sof(H29B)=Sof(C28)=Sof(H28A)=Sof(H28B)=FVAR(2)
 Sof(H25A)=Sof(C26A)=Sof(H26D)=Sof(H26E)=Sof(H26F)=Sof(C27A)=Sof(H27D)=
 Sof(H27E)=Sof(H27F)=1-FVAR(3)
 Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C27)=Sof(H27A)=Sof(H27B)=
 Sof(H27C)=FVAR(3)
 Sof(Si1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=1-FVAR(4)
 Sof(Si1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=FVAR(4)
 Sof(Si4A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=Sof(H33D)=
 Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=1-FVAR(5)
 Sof(Si4)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=FVAR(5)
3.a Ternary CH refined with riding coordinates:
 C13(H13), C22(H22), C25(H25A), C25(H25), C44(H44), C53(H53), C56(H56)
3.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C29(H29A,H29B), C29(H29C,H29D), C30(H30A,H30B), C31(H31A,
 H31B), C28(H28A,H28B), C28A(H28C,H28D), C41(H41A,H41B), C59(H59A,H59B),
 C59(H59C,H59D), C61(H61A,H61B), C61(H61C,H61D), C62(H62A,H62B), C60(H60A,H60B),
  C60A(H60C,H60D)
3.c Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C20(H20), C49(H49), C50(H50), C51(H51)
3.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C),
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,
 H2AC), C3A(H3AA,H3AB,H3AC), C26A(H26D,H26E,H26F), C27A(H27D,H27E,H27F),
 C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C43(H43A,H43B,H43C), C46(H46A,H46B,H46C), C54(H54A,
 H54B,H54C), C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C32A(H32D,H32E,
 H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si2 Si 0.00560(5) 0.20690(3) 0.31747(2) 0.02864(13) Uani 1 1 d . . . . .
Si3 Si 0.32124(4) 0.17565(3) 0.32080(2) 0.02640(12) Uani 1 1 d . . . . .
O1 O 0.54827(15) 0.13992(9) 0.12478(7) 0.0530(4) Uani 1 1 d . . . . .
N1 N 0.41464(13) 0.27040(9) 0.21959(6) 0.0277(3) Uani 1 1 d . . . . .
N2 N 0.22132(13) 0.32460(8) 0.12768(6) 0.0247(3) Uani 1 1 d . . . . .
C4 C 0.15523(15) 0.25270(10) 0.31456(7) 0.0236(3) Uani 1 1 d . . . . .
C5 C -0.16472(18) 0.27998(12) 0.33227(9) 0.0370(4) Uani 1 1 d . . . . .
H5A H -0.1653 0.2955 0.3704 0.056 Uiso 1 1 calc GR . . . .
H5B H -0.2372 0.2513 0.3323 0.056 Uiso 1 1 calc GR . . . .
H5C H -0.1787 0.3304 0.3017 0.056 Uiso 1 1 calc GR . . . .
C6 C -0.0197(2) 0.17415(15) 0.24585(10) 0.0508(5) Uani 1 1 d . . . . .
H6A H -0.0276 0.2225 0.2136 0.076 Uiso 1 1 calc GR . . . .
H6B H -0.1020 0.1534 0.2500 0.076 Uiso 1 1 calc GR . . . .
H6C H 0.0578 0.1300 0.2376 0.076 Uiso 1 1 calc GR . . . .
C7 C 0.0076(2) 0.10876(13) 0.37742(11) 0.0534(6) Uani 1 1 d . . . . .
H7A H 0.0792 0.0624 0.3678 0.080 Uiso 1 1 calc GR . . . .
H7B H -0.0796 0.0938 0.3799 0.080 Uiso 1 1 calc GR . . . .
H7C H 0.0241 0.1203 0.4151 0.080 Uiso 1 1 calc GR . . . .
C8 C 0.3851(2) 0.12392(13) 0.39798(8) 0.0418(5) Uani 1 1 d . . . . .
H8A H 0.3954 0.1671 0.4184 0.063 Uiso 1 1 calc GR . . . .
H8B H 0.4722 0.0846 0.3946 0.063 Uiso 1 1 calc GR . . . .
H8C H 0.3199 0.0939 0.4201 0.063 Uiso 1 1 calc GR . . . .
C9 C 0.33332(19) 0.08335(11) 0.28211(8) 0.0373(4) Uani 1 1 d . . . . .
H9A H 0.2654 0.0524 0.2997 0.056 Uiso 1 1 calc GR . . . .
H9B H 0.4233 0.0461 0.2865 0.056 Uiso 1 1 calc GR . . . .
H9C H 0.3174 0.1047 0.2405 0.056 Uiso 1 1 calc GR . . . .
C10 C 0.46223(16) 0.22786(11) 0.28009(7) 0.0307(4) Uani 1 1 d . . . . .
H10A H 0.4784 0.2693 0.3014 0.037 Uiso 1 1 calc R . . . .
H10B H 0.5473 0.1852 0.2774 0.037 Uiso 1 1 calc R . . . .
C11 C 0.48266(16) 0.32149(11) 0.18467(7) 0.0286(4) Uani 1 1 d . . . . .
C12 C 0.61171(19) 0.33819(14) 0.20355(9) 0.0444(5) Uani 1 1 d . . . . .
H12A H 0.5898 0.3667 0.2369 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.6501 0.3735 0.1710 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.6773 0.2850 0.2148 0.067 Uiso 1 1 calc GR . . . .
C13 C 0.43896(17) 0.36286(11) 0.12599(7) 0.0303(4) Uani 1 1 d . . . . .
H13 H 0.5152 0.3693 0.0968 0.036 Uiso 1 1 calc R . . . .
C14 C 0.31562(16) 0.36686(10) 0.10020(7) 0.0267(3) Uani 1 1 d . . . . .
C15 C 0.29384(19) 0.41985(12) 0.03802(8) 0.0376(4) Uani 1 1 d . . . . .
H15A H 0.2710 0.3864 0.0125 0.056 Uiso 1 1 calc GR . . . .
H15B H 0.3766 0.4375 0.0226 0.056 Uiso 1 1 calc GR . . . .
H15C H 0.2201 0.4692 0.0395 0.056 Uiso 1 1 calc GR . . . .
C16 C 0.09560(16) 0.33549(10) 0.09850(6) 0.0242(3) Uani 1 1 d . . . . .
C17 C -0.01364(16) 0.40641(10) 0.10289(7) 0.0270(3) Uani 1 1 d . . . . .
C18 C -0.14007(17) 0.41030(11) 0.08026(7) 0.0321(4) Uani 1 1 d . . . . .
H18 H -0.2134 0.4564 0.0837 0.039 Uiso 1 1 calc R . . . .
C19 C -0.15811(18) 0.34720(12) 0.05294(8) 0.0362(4) Uani 1 1 d . . . . .
H19 H -0.2433 0.3503 0.0387 0.043 Uiso 1 1 calc R . . . .
C20 C -0.04924(19) 0.27937(12) 0.04683(8) 0.0365(4) Uani 1 1 d . . . . .
H20 H -0.0613 0.2376 0.0275 0.044 Uiso 1 1 calc R . . . .
C21 C 0.07874(17) 0.27209(11) 0.06909(7) 0.0305(4) Uani 1 1 d . . . . .
C22 C -0.00102(18) 0.47753(11) 0.13288(8) 0.0330(4) Uani 1 1 d . . . . .
H22 H 0.0964 0.4702 0.1399 0.040 Uiso 1 1 calc R . . . .
C23 C -0.0514(2) 0.56590(12) 0.09401(9) 0.0435(5) Uani 1 1 d . . . . .
H23A H -0.0034 0.5682 0.0557 0.065 Uiso 1 1 calc GR . . . .
H23B H -0.0341 0.6086 0.1130 0.065 Uiso 1 1 calc GR . . . .
H23C H -0.1484 0.5761 0.0890 0.065 Uiso 1 1 calc GR . . . .
C24 C -0.0800(2) 0.47143(14) 0.19336(9) 0.0498(5) Uani 1 1 d . . . . .
H24A H -0.1755 0.4766 0.1877 0.075 Uiso 1 1 calc GR . . . .
H24B H -0.0709 0.5165 0.2121 0.075 Uiso 1 1 calc GR . . . .
H24C H -0.0433 0.4173 0.2182 0.075 Uiso 1 1 calc GR . . . .
C25 C 0.1972(2) 0.19693(12) 0.06081(9) 0.0434(5) Uani 1 1 d . . . . .
H25A H 0.2518 0.1899 0.0955 0.052 Uiso 0.260(5) 1 calc R . P A 2
H25 H 0.2814 0.2172 0.0600 0.052 Uiso 0.740(5) 1 calc R . P A 1
C29 C 0.7456(3) 0.0791(3) 0.07334(15) 0.1036(12) Uani 1 1 d . . . . .
H29A H 0.8288 0.0893 0.0510 0.124 Uiso 0.38(2) 1 calc R . P B 1
H29B H 0.7148 0.0364 0.0584 0.124 Uiso 0.38(2) 1 calc R . P B 1
H29C H 0.7662 0.0298 0.0544 0.124 Uiso 0.62(2) 1 calc R . P B 2
H29D H 0.8035 0.1172 0.0544 0.124 Uiso 0.62(2) 1 calc R . P B 2
C30 C 0.7676(3) 0.0534(3) 0.13634(17) 0.139(2) Uani 1 1 d . . . . .
H30A H 0.8364 0.0792 0.1471 0.167 Uiso 1 1 calc R . . . .
H30B H 0.7991 -0.0081 0.1470 0.167 Uiso 1 1 calc R . . . .
C31 C 0.6355(3) 0.0822(2) 0.16738(13) 0.1023(12) Uani 1 1 d . . . . .
H31A H 0.5960 0.0341 0.1848 0.123 Uiso 1 1 calc R . . . .
H31B H 0.6480 0.1101 0.1991 0.123 Uiso 1 1 calc R . . . .
Li1 Li 0.3962(3) 0.2252(2) 0.14574(14) 0.0404(7) Uani 1 1 d . . . . .
Li2 Li 0.2056(3) 0.30170(18) 0.22077(12) 0.0300(6) Uani 1 1 d . . . . .
Si1 Si 0.13569(10) 0.32965(7) 0.36400(6) 0.0267(2) Uani 0.837(4) 1 d . . P C 1
C1 C 0.0083(5) 0.4344(3) 0.3431(2) 0.0444(10) Uani 0.837(4) 1 d . . P C 1
H1A H 0.0422 0.4674 0.3079 0.067 Uiso 0.837(4) 1 calc GR . P C 1
H1B H -0.0045 0.4650 0.3752 0.067 Uiso 0.837(4) 1 calc GR . P C 1
H1C H -0.0780 0.4243 0.3355 0.067 Uiso 0.837(4) 1 calc GR . P C 1
C2 C 0.0847(2) 0.28695(16) 0.44377(9) 0.0409(6) Uani 0.837(4) 1 d . . P C 1
H2A H -0.0006 0.2702 0.4449 0.061 Uiso 0.837(4) 1 calc GR . P C 1
H2B H 0.0740 0.3305 0.4670 0.061 Uiso 0.837(4) 1 calc GR . P C 1
H2C H 0.1549 0.2385 0.4600 0.061 Uiso 0.837(4) 1 calc GR . P C 1
C3 C 0.2966(2) 0.36658(17) 0.36982(12) 0.0422(6) Uani 0.837(4) 1 d . . P C 1
H3A H 0.3665 0.3190 0.3876 0.063 Uiso 0.837(4) 1 calc GR . P C 1
H3B H 0.2767 0.4093 0.3942 0.063 Uiso 0.837(4) 1 calc GR . P C 1
H3C H 0.3286 0.3902 0.3307 0.063 Uiso 0.837(4) 1 calc GR . P C 1
C26 C 0.2072(4) 0.12662(19) 0.10990(16) 0.0609(11) Uani 0.740(5) 1 d . . P A 1
H26A H 0.1341 0.0988 0.1092 0.091 Uiso 0.740(5) 1 calc GR . P A 1
H26B H 0.2000 0.1469 0.1466 0.091 Uiso 0.740(5) 1 calc GR . P A 1
H26C H 0.2941 0.0869 0.1069 0.091 Uiso 0.740(5) 1 calc GR . P A 1
C27 C 0.1978(4) 0.1696(3) -0.00094(15) 0.0685(11) Uani 0.740(5) 1 d . . P A 1
H27A H 0.1891 0.2190 -0.0324 0.103 Uiso 0.740(5) 1 calc GR . P A 1
H27B H 0.1221 0.1437 -0.0010 0.103 Uiso 0.740(5) 1 calc GR . P A 1
H27C H 0.2826 0.1295 -0.0071 0.103 Uiso 0.740(5) 1 calc GR . P A 1
C28 C 0.6413(19) 0.1559(10) 0.0699(7) 0.085(5) Uani 0.38(2) 1 d . . P B 1
H28A H 0.5910 0.1674 0.0338 0.102 Uiso 0.38(2) 1 calc R . P B 1
H28B H 0.6807 0.2039 0.0702 0.102 Uiso 0.38(2) 1 calc R . P B 1
Si1A Si 0.1524(5) 0.3498(4) 0.3414(3) 0.0296(11) Uani 0.163(4) 1 d . . P C 2
C1A C 0.2254(12) 0.4301(7) 0.2843(5) 0.040(3) Uani 0.163(4) 1 d . . P C 2
H1AA H 0.3212 0.4067 0.2762 0.061 Uiso 0.163(4) 1 calc GR . P C 2
H1AB H 0.2153 0.4813 0.2996 0.061 Uiso 0.163(4) 1 calc GR . P C 2
H1AC H 0.1769 0.4431 0.2482 0.061 Uiso 0.163(4) 1 calc GR . P C 2
C2A C -0.019(3) 0.4168(18) 0.3612(13) 0.049(7) Uani 0.163(4) 1 d . . P C 2
H2AA H -0.0720 0.4382 0.3262 0.074 Uiso 0.163(4) 1 calc GR . P C 2
H2AB H -0.0060 0.4636 0.3769 0.074 Uiso 0.163(4) 1 calc GR . P C 2
H2AC H -0.0674 0.3827 0.3907 0.074 Uiso 0.163(4) 1 calc GR . P C 2
C3A C 0.2561(17) 0.3328(10) 0.4077(7) 0.058(4) Uani 0.163(4) 1 d . . P C 2
H3AA H 0.3516 0.3125 0.3972 0.088 Uiso 0.163(4) 1 calc GR . P C 2
H3AB H 0.2269 0.2915 0.4391 0.088 Uiso 0.163(4) 1 calc GR . P C 2
H3AC H 0.2433 0.3857 0.4211 0.088 Uiso 0.163(4) 1 calc GR . P C 2
C26A C 0.1409(9) 0.1095(4) 0.0746(4) 0.050(2) Uani 0.260(5) 1 d . . P A 2
H26D H 0.0846 0.1098 0.0430 0.074 Uiso 0.260(5) 1 calc GR . P A 2
H26E H 0.0874 0.1064 0.1116 0.074 Uiso 0.260(5) 1 calc GR . P A 2
H26F H 0.2176 0.0610 0.0774 0.074 Uiso 0.260(5) 1 calc GR . P A 2
C27A C 0.2856(11) 0.2043(6) 0.0175(5) 0.077(4) Uani 0.260(5) 1 d . . P A 2
H27D H 0.3615 0.1553 0.0231 0.116 Uiso 0.260(5) 1 calc GR . P A 2
H27E H 0.3181 0.2548 0.0161 0.116 Uiso 0.260(5) 1 calc GR . P A 2
H27F H 0.2437 0.2084 -0.0192 0.116 Uiso 0.260(5) 1 calc GR . P A 2
C28A C 0.5955(10) 0.1241(8) 0.0686(4) 0.079(3) Uani 0.62(2) 1 d . . P B 2
H28C H 0.5848 0.1772 0.0398 0.095 Uiso 0.62(2) 1 calc R . P B 2
H28D H 0.5443 0.0885 0.0561 0.095 Uiso 0.62(2) 1 calc R . P B 2
Si5 Si 0.50149(5) 0.79999(3) 0.17794(2) 0.02929(13) Uani 1 1 d . . . . .
Si6 Si 0.18741(5) 0.82996(3) 0.17771(2) 0.02771(12) Uani 1 1 d . . . . .
O2 O -0.03679(15) 0.87533(9) 0.36852(6) 0.0506(4) Uani 1 1 d . . . . .
N3 N 0.09303(13) 0.73778(9) 0.27930(6) 0.0267(3) Uani 1 1 d . . . . .
N4 N 0.28690(13) 0.68395(8) 0.37192(6) 0.0240(3) Uani 1 1 d . . . . .
C35 C 0.35305(16) 0.75252(10) 0.18500(7) 0.0250(3) Uani 1 1 d . . . . .
C36 C 0.67509(18) 0.72968(13) 0.16411(9) 0.0390(4) Uani 1 1 d . . . . .
H36A H 0.6891 0.6784 0.1940 0.059 Uiso 1 1 calc GR . . . .
H36B H 0.7453 0.7593 0.1658 0.059 Uiso 1 1 calc GR . . . .
H36C H 0.6795 0.7154 0.1254 0.059 Uiso 1 1 calc GR . . . .
C37 C 0.4929(2) 0.89483(14) 0.11443(11) 0.0568(6) Uani 1 1 d . . . . .
H37A H 0.4797 0.8788 0.0779 0.085 Uiso 1 1 calc GR . . . .
H37B H 0.5772 0.9134 0.1110 0.085 Uiso 1 1 calc GR . . . .
H37C H 0.4174 0.9404 0.1222 0.085 Uiso 1 1 calc GR . . . .
C38 C 0.5270(2) 0.83893(14) 0.24707(10) 0.0491(5) Uani 1 1 d . . . . .
H38A H 0.4483 0.8827 0.2546 0.074 Uiso 1 1 calc GR . . . .
H38B H 0.6077 0.8616 0.2411 0.074 Uiso 1 1 calc GR . . . .
H38C H 0.5382 0.7923 0.2806 0.074 Uiso 1 1 calc GR . . . .
C39 C 0.17349(19) 0.92288(11) 0.21604(9) 0.0378(4) Uani 1 1 d . . . . .
H39A H 0.0826 0.9591 0.2122 0.057 Uiso 1 1 calc GR . . . .
H39B H 0.2396 0.9549 0.1978 0.057 Uiso 1 1 calc GR . . . .
H39C H 0.1912 0.9019 0.2575 0.057 Uiso 1 1 calc GR . . . .
C40 C 0.1249(2) 0.88201(14) 0.10026(8) 0.0462(5) Uani 1 1 d . . . . .
H40A H 0.1068 0.8397 0.0810 0.069 Uiso 1 1 calc GR . . . .
H40B H 0.1942 0.9075 0.0773 0.069 Uiso 1 1 calc GR . . . .
H40C H 0.0421 0.9252 0.1033 0.069 Uiso 1 1 calc GR . . . .
C41 C 0.04716(16) 0.77705(11) 0.21805(7) 0.0308(4) Uani 1 1 d . . . . .
H41A H -0.0393 0.8190 0.2194 0.037 Uiso 1 1 calc R . . . .
H41B H 0.0344 0.7338 0.1976 0.037 Uiso 1 1 calc R . . . .
C42 C 0.02212(16) 0.68941(10) 0.31554(7) 0.0277(3) Uani 1 1 d . . . . .
C43 C -0.10968(18) 0.67489(13) 0.29774(9) 0.0407(4) Uani 1 1 d . . . . .
H43A H -0.1725 0.7288 0.2853 0.061 Uiso 1 1 calc GR . . . .
H43B H -0.1502 0.6421 0.3312 0.061 Uiso 1 1 calc GR . . . .
H43C H -0.0902 0.6444 0.2654 0.061 Uiso 1 1 calc GR . . . .
C44 C 0.06627(16) 0.64845(11) 0.37414(7) 0.0292(4) Uani 1 1 d . . . . .
H44 H -0.0099 0.6439 0.4037 0.035 Uiso 1 1 calc R . . . .
C45 C 0.19092(16) 0.64294(10) 0.39944(7) 0.0261(3) Uani 1 1 d . . . . .
C46 C 0.21354(18) 0.58906(12) 0.46131(8) 0.0352(4) Uani 1 1 d . . . . .
H46A H 0.1334 0.5676 0.4755 0.053 Uiso 1 1 calc GR . . . .
H46B H 0.2299 0.6232 0.4878 0.053 Uiso 1 1 calc GR . . . .
H46C H 0.2917 0.5422 0.4599 0.053 Uiso 1 1 calc GR . . . .
C47 C 0.41111(16) 0.67302(10) 0.40254(7) 0.0245(3) Uani 1 1 d . . . . .
C48 C 0.52301(16) 0.60404(10) 0.39749(7) 0.0267(3) Uani 1 1 d . . . . .
C49 C 0.64640(17) 0.59995(11) 0.42290(8) 0.0330(4) Uani 1 1 d . . . . .
H49 H 0.7215 0.5550 0.4192 0.040 Uiso 1 1 calc R . . . .
C50 C 0.65892(19) 0.66110(12) 0.45332(8) 0.0390(4) Uani 1 1 d . . . . .
H50 H 0.7422 0.6578 0.4693 0.047 Uiso 1 1 calc R . . . .
C51 C 0.54768(19) 0.72711(12) 0.45992(8) 0.0376(4) Uani 1 1 d . . . . .
H51 H 0.5561 0.7676 0.4812 0.045 Uiso 1 1 calc R . . . .
C52 C 0.42216(17) 0.73450(11) 0.43518(7) 0.0296(4) Uani 1 1 d . . . . .
C53 C 0.51592(17) 0.53427(10) 0.36483(7) 0.0296(4) Uani 1 1 d . . . . .
H53 H 0.4192 0.5399 0.3575 0.036 Uiso 1 1 calc R . . . .
C54 C 0.57033(19) 0.44511(11) 0.40190(9) 0.0398(4) Uani 1 1 d . . . . .
H54A H 0.6664 0.4370 0.4079 0.060 Uiso 1 1 calc GR . . . .
H54B H 0.5578 0.4029 0.3812 0.060 Uiso 1 1 calc GR . . . .
H54C H 0.5208 0.4396 0.4399 0.060 Uiso 1 1 calc GR . . . .
C55 C 0.5948(2) 0.54527(13) 0.30442(8) 0.0431(5) Uani 1 1 d . . . . .
H55A H 0.5552 0.5998 0.2807 0.065 Uiso 1 1 calc GR . . . .
H55B H 0.5893 0.5009 0.2842 0.065 Uiso 1 1 calc GR . . . .
H55C H 0.6894 0.5420 0.3105 0.065 Uiso 1 1 calc GR . . . .
C56 C 0.3017(2) 0.80815(12) 0.44322(8) 0.0376(4) Uani 1 1 d . . . . .
H56 H 0.2180 0.7890 0.4404 0.045 Uiso 1 1 calc R . . . .
C57 C 0.2919(3) 0.8335(2) 0.50391(12) 0.0764(8) Uani 1 1 d . . . . .
H57A H 0.2987 0.7836 0.5348 0.115 Uiso 1 1 calc GR . . . .
H57B H 0.2054 0.8728 0.5087 0.115 Uiso 1 1 calc GR . . . .
H57C H 0.3656 0.8600 0.5065 0.115 Uiso 1 1 calc GR . . . .
C58 C 0.3020(3) 0.88256(15) 0.39317(13) 0.0762(8) Uani 1 1 d . . . . .
H58A H 0.2156 0.9235 0.3940 0.114 Uiso 1 1 calc GR . . . .
H58B H 0.3154 0.8634 0.3558 0.114 Uiso 1 1 calc GR . . . .
H58C H 0.3752 0.9085 0.3976 0.114 Uiso 1 1 calc GR . . . .
C59 C -0.1350(3) 0.9233(2) 0.32625(12) 0.0810(9) Uani 1 1 d . . . . .
H59A H -0.1532 0.8867 0.3014 0.097 Uiso 0.636(18) 1 calc R . P D 1
H59B H -0.0990 0.9685 0.3007 0.097 Uiso 0.636(18) 1 calc R . P D 1
H59C H -0.1278 0.8985 0.2910 0.097 Uiso 0.364(18) 1 calc R . P D 2
H59D H -0.1294 0.9825 0.3148 0.097 Uiso 0.364(18) 1 calc R . P D 2
C61 C -0.2391(3) 0.9233(3) 0.42255(15) 0.0996(11) Uani 1 1 d . . . . .
H61A H -0.2679 0.9678 0.4460 0.120 Uiso 0.636(18) 1 calc R . P D 1
H61B H -0.2907 0.8800 0.4371 0.120 Uiso 0.636(18) 1 calc R . P D 1
H61C H -0.2900 0.8943 0.4548 0.120 Uiso 0.364(18) 1 calc R . P D 2
H61D H -0.2601 0.9834 0.4244 0.120 Uiso 0.364(18) 1 calc R . P D 2
C62 C -0.0898(3) 0.8859(2) 0.42648(12) 0.0868(10) Uani 1 1 d . . . . .
H62A H -0.0455 0.9234 0.4409 0.104 Uiso 1 1 calc R . . . .
H62B H -0.0732 0.8313 0.4538 0.104 Uiso 1 1 calc R . . . .
Li3 Li 0.1140(3) 0.7857(2) 0.35174(14) 0.0387(7) Uani 1 1 d . . . . .
Li4 Li 0.3018(3) 0.70542(19) 0.27923(12) 0.0307(6) Uani 1 1 d . . . . .
Si4 Si 0.35647(10) 0.65545(8) 0.15751(6) 0.0292(2) Uani 0.854(4) 1 d . . P E 1
C32 C 0.2533(3) 0.67127(18) 0.08986(12) 0.0547(7) Uani 0.854(4) 1 d . . P E 1
H32A H 0.2614 0.6173 0.0787 0.082 Uiso 0.854(4) 1 calc GR . P E 1
H32B H 0.2876 0.7090 0.0575 0.082 Uiso 0.854(4) 1 calc GR . P E 1
H32C H 0.1585 0.6956 0.0990 0.082 Uiso 0.854(4) 1 calc GR . P E 1
C33 C 0.5281(4) 0.5912(2) 0.13483(17) 0.0486(8) Uani 0.854(4) 1 d . . P E 1
H33A H 0.5679 0.6245 0.1015 0.073 Uiso 0.854(4) 1 calc GR . P E 1
H33B H 0.5163 0.5405 0.1238 0.073 Uiso 0.854(4) 1 calc GR . P E 1
H33C H 0.5878 0.5758 0.1676 0.073 Uiso 0.854(4) 1 calc GR . P E 1
C34 C 0.2828(2) 0.57391(14) 0.21428(10) 0.0411(6) Uani 0.854(4) 1 d . . P E 1
H34A H 0.3303 0.5610 0.2507 0.062 Uiso 0.854(4) 1 calc GR . P E 1
H34B H 0.2943 0.5228 0.1987 0.062 Uiso 0.854(4) 1 calc GR . P E 1
H34C H 0.1867 0.5969 0.2220 0.062 Uiso 0.854(4) 1 calc GR . P E 1
C60 C -0.2623(6) 0.9600(8) 0.3571(3) 0.076(2) Uani 0.636(18) 1 d . . P D 1
H60A H -0.3398 0.9438 0.3444 0.091 Uiso 0.636(18) 1 calc R . P D 1
H60B H -0.2794 1.0217 0.3495 0.091 Uiso 0.636(18) 1 calc R . P D 1
Si4A Si 0.3702(6) 0.6767(4) 0.1346(3) 0.0300(12) Uani 0.146(4) 1 d . . P E 2
C32A C 0.2081(13) 0.6374(9) 0.1321(7) 0.042(4) Uani 0.146(4) 1 d . . P E 2
H32D H 0.1383 0.6833 0.1125 0.063 Uiso 0.146(4) 1 calc GR . P E 2
H32E H 0.1759 0.6177 0.1720 0.063 Uiso 0.146(4) 1 calc GR . P E 2
H32F H 0.2284 0.5915 0.1105 0.063 Uiso 0.146(4) 1 calc GR . P E 2
C33A C 0.4165(14) 0.7153(10) 0.0560(5) 0.044(4) Uani 0.146(4) 1 d . . P E 2
H33D H 0.3465 0.7640 0.0398 0.066 Uiso 0.146(4) 1 calc GR . P E 2
H33E H 0.4242 0.6709 0.0338 0.066 Uiso 0.146(4) 1 calc GR . P E 2
H33F H 0.5029 0.7312 0.0534 0.066 Uiso 0.146(4) 1 calc GR . P E 2
C34A C 0.495(2) 0.5711(13) 0.1585(10) 0.046(5) Uani 0.146(4) 1 d . . P E 2
H34D H 0.4972 0.5351 0.1304 0.069 Uiso 0.146(4) 1 calc GR . P E 2
H34E H 0.4662 0.5441 0.1973 0.069 Uiso 0.146(4) 1 calc GR . P E 2
H34F H 0.5852 0.5803 0.1602 0.069 Uiso 0.146(4) 1 calc GR . P E 2
C60A C -0.2718(10) 0.9121(12) 0.3678(7) 0.073(3) Uani 0.364(18) 1 d . . P D 2
H60C H -0.3522 0.9549 0.3525 0.087 Uiso 0.364(18) 1 calc R . P D 2
H60D H -0.2883 0.8559 0.3706 0.087 Uiso 0.364(18) 1 calc R . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si2 C4 1.8316(16) . ?
Si2 C5 1.8810(18) . ?
Si2 C6 1.891(2) . ?
Si2 C7 1.889(2) . ?
Si3 C4 1.8271(16) . ?
Si3 C8 1.8941(18) . ?
Si3 C9 1.8910(18) . ?
Si3 C10 1.9066(17) . ?
O1 C31 1.411(3) . ?
O1 Li1 1.905(3) . ?
O1 C28 1.514(10) . ?
O1 C28A 1.385(7) . ?
N1 C10 1.483(2) . ?
N1 C11 1.310(2) . ?
N1 Li1 2.029(3) . ?
N1 Li2 2.033(3) . ?
N2 C14 1.345(2) . ?
N2 C16 1.4397(19) . ?
N2 Li1 2.091(3) . ?
N2 Li2 2.088(3) . ?
C4 Li2 2.193(3) . ?
C4 Si1 1.8372(18) . ?
C4 Si1A 1.826(5) . ?
C11 C12 1.509(2) . ?
C11 C13 1.432(2) . ?
C11 Li1 2.344(4) . ?
C13 C14 1.404(2) . ?
C13 Li1 2.357(4) . ?
C14 C15 1.513(2) . ?
C14 Li1 2.325(4) . ?
C16 C17 1.406(2) . ?
C16 C21 1.408(2) . ?
C17 C18 1.399(2) . ?
C17 C22 1.515(2) . ?
C18 C19 1.377(3) . ?
C19 C20 1.378(3) . ?
C20 C21 1.396(2) . ?
C21 C25 1.522(2) . ?
C22 C23 1.534(3) . ?
C22 C24 1.529(3) . ?
C25 C26 1.428(4) . ?
C25 C27 1.574(4) . ?
C25 C26A 1.637(7) . ?
C25 C27A 1.275(8) . ?
C29 C30 1.441(5) . ?
C29 C28 1.424(13) . ?
C29 C28A 1.510(9) . ?
C30 C31 1.464(4) . ?
Li2 Si1A 3.001(7) . ?
Si1 C1 1.879(6) . ?
Si1 C2 1.889(3) . ?
Si1 C3 1.888(3) . ?
Si1A C1A 1.892(14) . ?
Si1A C2A 1.88(3) . ?
Si1A C3A 1.860(16) . ?
Si5 C35 1.8276(16) . ?
Si5 C36 1.8807(19) . ?
Si5 C37 1.892(2) . ?
Si5 C38 1.892(2) . ?
Si6 C35 1.8279(16) . ?
Si6 C39 1.8916(19) . ?
Si6 C40 1.8962(18) . ?
Si6 C41 1.9040(17) . ?
O2 C59 1.419(3) . ?
O2 C62 1.415(3) . ?
O2 Li3 1.910(3) . ?
N3 C41 1.484(2) . ?
N3 C42 1.314(2) . ?
N3 Li3 2.032(3) . ?
N3 Li4 2.032(3) . ?
N4 C45 1.347(2) . ?
N4 C47 1.4436(19) . ?
N4 Li3 2.106(3) . ?
N4 Li4 2.079(3) . ?
C35 Li4 2.197(3) . ?
C35 Si4 1.8314(18) . ?
C35 Si4A 1.843(6) . ?
C42 C43 1.509(2) . ?
C42 C44 1.430(2) . ?
C42 Li3 2.342(4) . ?
C44 C45 1.404(2) . ?
C44 Li3 2.371(4) . ?
C45 C46 1.513(2) . ?
C45 Li3 2.350(3) . ?
C47 C48 1.404(2) . ?
C47 C52 1.411(2) . ?
C48 C49 1.400(2) . ?
C48 C53 1.518(2) . ?
C49 C50 1.376(3) . ?
C50 C51 1.376(3) . ?
C51 C52 1.399(2) . ?
C52 C56 1.517(2) . ?
C53 C54 1.534(2) . ?
C53 C55 1.530(2) . ?
C56 C57 1.524(3) . ?
C56 C58 1.495(3) . ?
C59 C60 1.459(6) . ?
C59 C60A 1.623(12) . ?
C61 C62 1.478(4) . ?
C61 C60 1.513(7) . ?
C61 C60A 1.389(12) . ?
Si4 C32 1.885(3) . ?
Si4 C33 1.877(4) . ?
Si4 C34 1.905(3) . ?
Si4A C32A 1.905(13) . ?
Si4A C33A 1.838(15) . ?
Si4A C34A 1.89(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
C4 Si2 C5 115.06(8) . . ?
C4 Si2 C6 114.05(8) . . ?
C4 Si2 C7 114.71(9) . . ?
C5 Si2 C6 103.31(9) . . ?
C5 Si2 C7 103.29(9) . . ?
C7 Si2 C6 105.05(11) . . ?
C4 Si3 C8 118.38(8) . . ?
C4 Si3 C9 113.86(8) . . ?
C4 Si3 C10 109.97(7) . . ?
C8 Si3 C10 105.69(8) . . ?
C9 Si3 C8 104.60(9) . . ?
C9 Si3 C10 102.95(8) . . ?
C31 O1 Li1 122.74(17) . . ?
C31 O1 C28 104.6(7) . . ?
C28 O1 Li1 122.7(5) . . ?
C28A O1 C31 108.6(4) . . ?
C28A O1 Li1 128.6(4) . . ?
C10 N1 Li1 132.75(14) . . ?
C10 N1 Li2 110.00(12) . . ?
C11 N1 C10 120.27(13) . . ?
C11 N1 Li1 86.33(14) . . ?
C11 N1 Li2 119.01(13) . . ?
Li1 N1 Li2 83.48(13) . . ?
C14 N2 C16 118.70(13) . . ?
C14 N2 Li1 82.06(13) . . ?
C14 N2 Li2 117.87(13) . . ?
C16 N2 Li1 134.66(14) . . ?
C16 N2 Li2 115.62(12) . . ?
Li2 N2 Li1 80.65(12) . . ?
Si2 C4 Li2 108.11(10) . . ?
Si2 C4 Si1 113.59(9) . . ?
Si3 C4 Si2 115.22(8) . . ?
Si3 C4 Li2 90.75(10) . . ?
Si3 C4 Si1 112.44(9) . . ?
Si1 C4 Li2 114.68(12) . . ?
Si1A C4 Si2 124.2(2) . . ?
Si1A C4 Si3 113.80(18) . . ?
Si1A C4 Li2 96.2(3) . . ?
N1 C10 Si3 107.21(10) . . ?
N1 C11 C12 121.97(15) . . ?
N1 C11 C13 121.20(14) . . ?
N1 C11 Li1 59.76(12) . . ?
C12 C11 Li1 143.91(15) . . ?
C13 C11 C12 116.82(14) . . ?
C13 C11 Li1 72.76(12) . . ?
C11 C13 Li1 71.77(12) . . ?
C14 C13 C11 128.40(14) . . ?
C14 C13 Li1 71.32(12) . . ?
N2 C14 C13 122.91(14) . . ?
N2 C14 C15 120.40(14) . . ?
N2 C14 Li1 62.98(12) . . ?
C13 C14 C15 116.67(14) . . ?
C13 C14 Li1 73.79(12) . . ?
C15 C14 Li1 138.87(14) . . ?
C17 C16 N2 119.99(14) . . ?
C17 C16 C21 120.01(14) . . ?
C21 C16 N2 119.85(14) . . ?
C16 C17 C22 122.51(14) . . ?
C18 C17 C16 118.80(15) . . ?
C18 C17 C22 118.66(15) . . ?
C19 C18 C17 121.31(16) . . ?
C18 C19 C20 119.62(16) . . ?
C19 C20 C21 121.32(17) . . ?
C16 C21 C25 121.25(15) . . ?
C20 C21 C16 118.85(16) . . ?
C20 C21 C25 119.90(16) . . ?
C17 C22 C23 112.19(15) . . ?
C17 C22 C24 110.08(15) . . ?
C24 C22 C23 110.27(15) . . ?
C21 C25 C27 112.8(2) . . ?
C21 C25 C26A 109.3(3) . . ?
C26 C25 C21 113.00(19) . . ?
C26 C25 C27 112.5(2) . . ?
C27A C25 C21 120.5(5) . . ?
C27A C25 C26A 116.7(6) . . ?
C30 C29 C28A 105.4(4) . . ?
C28 C29 C30 102.9(8) . . ?
C29 C30 C31 106.9(3) . . ?
O1 C31 C30 107.2(3) . . ?
O1 Li1 N1 116.14(16) . . ?
O1 Li1 N2 154.12(19) . . ?
O1 Li1 C11 107.93(16) . . ?
O1 Li1 C13 113.55(17) . . ?
O1 Li1 C14 130.90(18) . . ?
N1 Li1 N2 87.66(13) . . ?
N1 Li1 C11 33.91(7) . . ?
N1 Li1 C13 65.53(11) . . ?
N1 Li1 C14 86.41(13) . . ?
N2 Li1 C11 85.84(12) . . ?
N2 Li1 C13 65.45(10) . . ?
N2 Li1 C14 34.96(7) . . ?
C11 Li1 C13 35.47(8) . . ?
C14 Li1 C11 66.30(10) . . ?
C14 Li1 C13 34.89(7) . . ?
N1 Li2 N2 87.64(11) . . ?
N1 Li2 C4 101.10(12) . . ?
N1 Li2 Si1A 98.31(14) . . ?
N2 Li2 C4 163.75(16) . . ?
N2 Li2 Si1A 155.53(19) . . ?
C4 Li2 Si1A 37.21(15) . . ?
C4 Si1 C1 117.05(19) . . ?
C4 Si1 C2 113.57(11) . . ?
C4 Si1 C3 114.46(11) . . ?
C1 Si1 C2 104.70(18) . . ?
C1 Si1 C3 101.15(19) . . ?
C3 Si1 C2 104.33(13) . . ?
C29 C28 O1 104.6(7) . . ?
C4 Si1A Li2 46.58(17) . . ?
C4 Si1A C1A 113.0(5) . . ?
C4 Si1A C2A 117.9(8) . . ?
C4 Si1A C3A 114.4(6) . . ?
C1A Si1A Li2 67.3(4) . . ?
C2A Si1A Li2 120.0(10) . . ?
C2A Si1A C1A 101.3(9) . . ?
C3A Si1A Li2 135.2(6) . . ?
C3A Si1A C1A 103.7(7) . . ?
C3A Si1A C2A 104.7(12) . . ?
O1 C28A C29 106.7(5) . . ?
C35 Si5 C36 117.17(8) . . ?
C35 Si5 C37 113.79(9) . . ?
C35 Si5 C38 113.39(8) . . ?
C36 Si5 C37 102.85(9) . . ?
C36 Si5 C38 102.53(9) . . ?
C37 Si5 C38 105.70(11) . . ?
C35 Si6 C39 114.15(8) . . ?
C35 Si6 C40 118.83(8) . . ?
C35 Si6 C41 109.18(7) . . ?
C39 Si6 C40 104.01(9) . . ?
C39 Si6 C41 103.19(8) . . ?
C40 Si6 C41 106.09(9) . . ?
C59 O2 Li3 123.60(16) . . ?
C62 O2 C59 109.31(18) . . ?
C62 O2 Li3 124.57(18) . . ?
C41 N3 Li3 133.75(14) . . ?
C41 N3 Li4 110.08(12) . . ?
C42 N3 C41 120.00(13) . . ?
C42 N3 Li3 86.00(14) . . ?
C42 N3 Li4 119.53(13) . . ?
Li4 N3 Li3 82.48(13) . . ?
C45 N4 C47 118.09(13) . . ?
C45 N4 Li3 82.63(13) . . ?
C45 N4 Li4 117.32(13) . . ?
C47 N4 Li3 133.85(13) . . ?
C47 N4 Li4 117.33(12) . . ?
Li4 N4 Li3 79.60(12) . . ?
Si5 C35 Si6 114.28(9) . . ?
Si5 C35 Li4 110.68(10) . . ?
Si5 C35 Si4 122.97(9) . . ?
Si5 C35 Si4A 112.2(2) . . ?
Si6 C35 Li4 90.94(10) . . ?
Si6 C35 Si4 113.64(9) . . ?
Si6 C35 Si4A 111.04(19) . . ?
Si4 C35 Li4 97.51(11) . . ?
Si4A C35 Li4 116.1(3) . . ?
N3 C41 Si6 106.75(10) . . ?
N3 C42 C43 121.89(15) . . ?
N3 C42 C44 121.25(14) . . ?
N3 C42 Li3 59.97(12) . . ?
C43 C42 Li3 143.26(14) . . ?
C44 C42 C43 116.85(14) . . ?
C44 C42 Li3 73.43(12) . . ?
C42 C44 Li3 71.24(12) . . ?
C45 C44 C42 128.64(14) . . ?
C45 C44 Li3 71.89(12) . . ?
N4 C45 C44 123.31(14) . . ?
N4 C45 C46 119.97(14) . . ?
N4 C45 Li3 62.73(11) . . ?
C44 C45 C46 116.71(14) . . ?
C44 C45 Li3 73.50(12) . . ?
C46 C45 Li3 140.50(14) . . ?
C48 C47 N4 120.33(14) . . ?
C48 C47 C52 119.99(14) . . ?
C52 C47 N4 119.60(14) . . ?
C47 C48 C53 122.49(14) . . ?
C49 C48 C47 118.79(15) . . ?
C49 C48 C53 118.71(15) . . ?
C50 C49 C48 121.39(16) . . ?
C51 C50 C49 119.69(16) . . ?
C50 C51 C52 121.27(16) . . ?
C47 C52 C56 121.31(15) . . ?
C51 C52 C47 118.79(16) . . ?
C51 C52 C56 119.90(15) . . ?
C48 C53 C54 111.89(14) . . ?
C48 C53 C55 110.28(14) . . ?
C55 C53 C54 110.58(15) . . ?
C52 C56 C57 113.96(17) . . ?
C58 C56 C52 110.54(16) . . ?
C58 C56 C57 111.8(2) . . ?
O2 C59 C60 109.8(3) . . ?
O2 C59 C60A 97.3(6) . . ?
C62 C61 C60 105.7(3) . . ?
C60A C61 C62 105.0(5) . . ?
O2 C62 C61 107.4(3) . . ?
O2 Li3 N3 114.66(16) . . ?
O2 Li3 N4 155.69(18) . . ?
O2 Li3 C42 107.09(15) . . ?
O2 Li3 C44 114.34(16) . . ?
O2 Li3 C45 132.75(18) . . ?
N3 Li3 N4 87.79(12) . . ?
N3 Li3 C42 34.03(7) . . ?
N3 Li3 C44 65.29(10) . . ?
N3 Li3 C45 85.85(12) . . ?
N4 Li3 C42 86.04(12) . . ?
N4 Li3 C44 65.18(10) . . ?
N4 Li3 C45 34.64(7) . . ?
C42 Li3 C44 35.33(7) . . ?
C42 Li3 C45 65.98(10) . . ?
C45 Li3 C44 34.61(7) . . ?
N3 Li4 N4 88.54(12) . . ?
N3 Li4 C35 100.54(12) . . ?
N4 Li4 C35 163.70(16) . . ?
C35 Si4 C32 115.40(12) . . ?
C35 Si4 C33 117.78(13) . . ?
C35 Si4 C34 113.24(10) . . ?
C32 Si4 C34 103.21(13) . . ?
C33 Si4 C32 102.37(17) . . ?
C33 Si4 C34 102.96(15) . . ?
C59 C60 C61 104.8(4) . . ?
C35 Si4A C32A 113.8(6) . . ?
C35 Si4A C34A 114.6(8) . . ?
C33A Si4A C35 116.1(6) . . ?
C33A Si4A C32A 104.6(7) . . ?
C33A Si4A C34A 106.4(9) . . ?
C34A Si4A C32A 99.4(8) . . ?
C61 C60A C59 102.5(6) . . ?


_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 1.365
_oxdiff_exptl_absorpt_empirical_full_min 0.650
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6945
_database_code_depnum_ccdc_archive 'CCDC 2125720'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H94 Cl2 Mn2 N4 Si6'
_chemical_formula_sum            'C38 H94 Cl2 Mn2 N4 Si6'
_chemical_formula_weight         956.49
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Mn Cl'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.1109(4)
_cell_length_b                   12.3473(5)
_cell_length_c                   12.7686(6)
_cell_angle_alpha                101.770(4)
_cell_angle_beta                 92.549(4)
_cell_angle_gamma                99.528(3)
_cell_volume                     1382.24(11)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9613
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.1830
_cell_measurement_theta_min      2.6990
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.932
_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_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5262
_reflns_number_total             6323
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.397
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0543
_refine_ls_restrained_S_all      1.068
_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
_refine_special_details          
;
 ?
;
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?


_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
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6928
_database_code_depnum_ccdc_archive 'CCDC 2125722'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H94 Cl2 Co2 N4 Si6'
_chemical_formula_sum            'C38 H94 Cl2 Co2 N4 Si6'
_chemical_formula_weight         964.47
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Co Cl'
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'
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0540(6)
_cell_length_b                   12.2175(7)
_cell_length_c                   12.6523(8)
_cell_angle_alpha                100.857(5)
_cell_angle_beta                 92.800(5)
_cell_angle_gamma                99.344(5)
_cell_volume                     1351.71(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6480
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.6620
_cell_measurement_theta_min      3.0940
_shelx_estimated_absorpt_T_max   0.918
_shelx_estimated_absorpt_T_min   0.918
_exptl_absorpt_coefficient_mu    0.874
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24454
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.609
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  42.00   0.50    2.00    --    2.00  77.00   0.00  138
  2  ω     48.00  90.00   0.50    2.00    --    2.00  77.00   0.00   84
  3  ω    -84.00 -28.00   0.50    2.00    --    2.00 -37.00   0.00  112
  4  ω    -87.00  -6.00   0.50    2.00    --    2.00 -57.00-180.00  162
  5  ω     56.00  88.00   0.50    2.00    --    2.00  37.00-150.00   64
  6  ω    -20.00  30.00   0.50    2.00    --    2.00  57.00-180.00  100
  7  ω     -5.00  24.00   0.50    2.00    --    2.00 -57.00 -60.00   58
  8  ω     20.00  91.00   0.50    2.00    --    2.00  19.00 -90.00  142
  9  ω     19.00  73.00   0.50    2.00    --    2.00  57.00 120.00  108
;
_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      0.0062826000
_diffrn_orient_matrix_UB_12      0.0179126000
_diffrn_orient_matrix_UB_13      0.0569640000
_diffrn_orient_matrix_UB_21      -0.0223785000
_diffrn_orient_matrix_UB_22      -0.0568520000
_diffrn_orient_matrix_UB_23      0.0056636000
_diffrn_orient_matrix_UB_31      0.0761961000
_diffrn_orient_matrix_UB_32      -0.0071952000
_diffrn_orient_matrix_UB_33      0.0018752000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4972
_reflns_number_total             6194
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.070
_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)+(0.0749P)²+3.3627P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1715
_refine_ls_wR_factor_ref         0.1819
_refine_special_details          
;
 ?
;
_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.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B)
2.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), C11(H11A,H11B,
 H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Co1 Co 0.53078(6) 0.42328(4) 0.37996(4) 0.03262(16) Uani 1 1 d . . . . .
Cl1 Cl 0.37190(11) 0.55251(9) 0.43873(8) 0.0402(2) Uani 1 1 d . . . . .
Si1 Si 0.26273(13) 0.24700(10) 0.22403(10) 0.0407(3) Uani 1 1 d . . . . .
Si2 Si 0.50810(13) 0.16013(9) 0.35133(10) 0.0380(3) Uani 1 1 d . . . . .
Si3 Si 0.59659(13) 0.28631(10) 0.16651(9) 0.0397(3) Uani 1 1 d . . . . .
N1 N 0.6962(4) 0.5046(3) 0.2982(3) 0.0455(9) Uani 1 1 d . . . . .
N2 N 0.9378(4) 0.7083(3) 0.2508(3) 0.0394(8) Uani 1 1 d . . . . .
C1 C 0.2073(6) 0.3730(5) 0.1779(5) 0.0663(15) Uani 1 1 d . . . . .
H1A H 0.2252 0.4370 0.2369 0.099 Uiso 1 1 calc GR . . . .
H1B H 0.1026 0.3565 0.1533 0.099 Uiso 1 1 calc GR . . . .
H1C H 0.2657 0.3901 0.1199 0.099 Uiso 1 1 calc GR . . . .
C2 C 0.1318(5) 0.2247(6) 0.3290(5) 0.0663(15) Uani 1 1 d . . . . .
H2A H 0.1488 0.1598 0.3574 0.100 Uiso 1 1 calc GR . . . .
H2B H 0.0302 0.2122 0.2978 0.100 Uiso 1 1 calc GR . . . .
H2C H 0.1484 0.2903 0.3862 0.100 Uiso 1 1 calc GR . . . .
C3 C 0.2030(7) 0.1224(5) 0.1085(5) 0.0725(17) Uani 1 1 d . . . . .
H3A H 0.2639 0.1315 0.0497 0.109 Uiso 1 1 calc GR . . . .
H3B H 0.0995 0.1185 0.0851 0.109 Uiso 1 1 calc GR . . . .
H3C H 0.2153 0.0539 0.1320 0.109 Uiso 1 1 calc GR . . . .
C4 C 0.4656(4) 0.2692(3) 0.2745(3) 0.0315(7) Uani 1 1 d . . . . .
C5 C 0.4096(6) 0.1613(5) 0.4794(4) 0.0541(12) Uani 1 1 d . . . . .
H5A H 0.4334 0.2354 0.5244 0.081 Uiso 1 1 calc GR . . . .
H5B H 0.4423 0.1072 0.5172 0.081 Uiso 1 1 calc GR . . . .
H5C H 0.3031 0.1418 0.4618 0.081 Uiso 1 1 calc GR . . . .
C6 C 0.7118(5) 0.1811(4) 0.4000(4) 0.0535(12) Uani 1 1 d . . . . .
H6A H 0.7712 0.1735 0.3391 0.080 Uiso 1 1 calc GR . . . .
H6B H 0.7267 0.1253 0.4418 0.080 Uiso 1 1 calc GR . . . .
H6C H 0.7416 0.2554 0.4441 0.080 Uiso 1 1 calc GR . . . .
C7 C 0.4555(6) 0.0111(4) 0.2722(5) 0.0589(13) Uani 1 1 d . . . . .
H7A H 0.3483 -0.0080 0.2585 0.088 Uiso 1 1 calc GR . . . .
H7B H 0.4903 -0.0400 0.3129 0.088 Uiso 1 1 calc GR . . . .
H7C H 0.5010 0.0050 0.2049 0.088 Uiso 1 1 calc GR . . . .
C8 C 0.5182(7) 0.3205(6) 0.0383(4) 0.0679(15) Uani 1 1 d . . . . .
H8A H 0.4477 0.2564 -0.0003 0.102 Uiso 1 1 calc GR . . . .
H8B H 0.5985 0.3380 -0.0059 0.102 Uiso 1 1 calc GR . . . .
H8C H 0.4684 0.3845 0.0557 0.102 Uiso 1 1 calc GR . . . .
C9 C 0.6936(6) 0.1653(5) 0.1121(5) 0.0651(15) Uani 1 1 d . . . . .
H9A H 0.7430 0.1421 0.1709 0.098 Uiso 1 1 calc GR . . . .
H9B H 0.7665 0.1889 0.0647 0.098 Uiso 1 1 calc GR . . . .
H9C H 0.6209 0.1030 0.0730 0.098 Uiso 1 1 calc GR . . . .
C10 C 0.7529(5) 0.4068(4) 0.2297(4) 0.0458(10) Uani 1 1 d . . . . .
H10A H 0.8225 0.3787 0.2743 0.055 Uiso 1 1 calc R . . . .
H10B H 0.8074 0.4339 0.1729 0.055 Uiso 1 1 calc R . . . .
C11 C 0.6193(6) 0.5684(4) 0.2293(4) 0.0567(12) Uani 1 1 d . . . . .
H11A H 0.5377 0.5180 0.1851 0.085 Uiso 1 1 calc GR . . . .
H11B H 0.6896 0.6002 0.1841 0.085 Uiso 1 1 calc GR . . . .
H11C H 0.5813 0.6281 0.2745 0.085 Uiso 1 1 calc GR . . . .
C12 C 0.8156(5) 0.5814(4) 0.3728(4) 0.0494(11) Uani 1 1 d . . . . .
H12A H 0.8458 0.5405 0.4264 0.059 Uiso 1 1 calc R . . . .
H12B H 0.7717 0.6435 0.4104 0.059 Uiso 1 1 calc R . . . .
C13 C 0.9576(5) 0.6325(4) 0.3270(4) 0.0469(10) Uani 1 1 d . . . . .
H13A H 1.0275 0.6746 0.3869 0.056 Uiso 1 1 calc R . . . .
H13B H 1.0035 0.5710 0.2904 0.056 Uiso 1 1 calc R . . . .
C14 C 0.8856(6) 0.8143(4) 0.2972(4) 0.0504(11) Uani 1 1 d . . . . .
H14 H 0.8026 0.7930 0.3403 0.060 Uiso 1 1 calc R . . . .
C15 C 0.8208(8) 0.8664(6) 0.2105(6) 0.0753(17) Uani 1 1 d . . . . .
H15A H 0.9002 0.8965 0.1709 0.113 Uiso 1 1 calc GR . . . .
H15B H 0.7709 0.9263 0.2432 0.113 Uiso 1 1 calc GR . . . .
H15C H 0.7500 0.8097 0.1623 0.113 Uiso 1 1 calc GR . . . .
C16 C 1.0014(9) 0.9008(5) 0.3734(5) 0.0788(19) Uani 1 1 d . . . . .
H16A H 1.0395 0.8661 0.4286 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.9555 0.9629 0.4061 0.118 Uiso 1 1 calc GR . . . .
H16C H 1.0825 0.9280 0.3337 0.118 Uiso 1 1 calc GR . . . .
C17 C 1.0680(5) 0.7228(4) 0.1865(4) 0.0464(10) Uani 1 1 d . . . . .
H17 H 1.0698 0.7941 0.1614 0.056 Uiso 1 1 calc R . . . .
C18 C 1.0447(8) 0.6273(6) 0.0862(5) 0.0718(16) Uani 1 1 d . . . . .
H18A H 1.0527 0.5570 0.1075 0.108 Uiso 1 1 calc GR . . . .
H18B H 1.1199 0.6433 0.0377 0.108 Uiso 1 1 calc GR . . . .
H18C H 0.9469 0.6219 0.0506 0.108 Uiso 1 1 calc GR . . . .
C19 C 1.2238(6) 0.7270(5) 0.2423(5) 0.0627(14) Uani 1 1 d . . . . .
H19A H 1.2312 0.6539 0.2576 0.094 Uiso 1 1 calc GR . . . .
H19B H 1.2380 0.7822 0.3085 0.094 Uiso 1 1 calc GR . . . .
H19C H 1.2996 0.7473 0.1956 0.094 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl1 2.3484(10) . ?
Co1 Cl1 2.3640(12) 2_666 ?
Co1 N1 2.087(4) . ?
Co1 C4 2.071(4) . ?
Cl1 Co1 2.3640(11) 2_666 ?
Si1 C1 1.878(6) . ?
Si1 C2 1.852(5) . ?
Si1 C3 1.887(5) . ?
Si1 C4 1.874(4) . ?
Si2 C4 1.868(4) . ?
Si2 C5 1.886(5) . ?
Si2 C6 1.876(5) . ?
Si2 C7 1.879(5) . ?
Si3 C4 1.871(4) . ?
Si3 C8 1.884(6) . ?
Si3 C9 1.879(5) . ?
Si3 C10 1.892(4) . ?
N1 C10 1.515(5) . ?
N1 C11 1.491(7) . ?
N1 C12 1.475(6) . ?
N2 C13 1.481(6) . ?
N2 C14 1.477(6) . ?
N2 C17 1.471(5) . ?
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 . ?
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 1.524(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.508(8) . ?
C14 C16 1.518(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.534(8) . ?
C17 C19 1.535(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?

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 Co1 Cl1 88.41(4) . 2_666 ?
N1 Co1 Cl1 107.39(11) . . ?
N1 Co1 Cl1 107.31(12) . 2_666 ?
C4 Co1 Cl1 125.31(11) . 2_666 ?
C4 Co1 Cl1 125.38(10) . . ?
C4 Co1 N1 101.62(14) . . ?
Co1 Cl1 Co1 91.59(4) . 2_666 ?
C1 Si1 C3 106.4(3) . . ?
C2 Si1 C1 102.3(3) . . ?
C2 Si1 C3 105.7(3) . . ?
C2 Si1 C4 113.6(2) . . ?
C4 Si1 C1 113.5(2) . . ?
C4 Si1 C3 114.3(2) . . ?
C4 Si2 C5 114.06(19) . . ?
C4 Si2 C6 112.8(2) . . ?
C4 Si2 C7 113.6(2) . . ?
C6 Si2 C5 103.2(2) . . ?
C6 Si2 C7 107.0(2) . . ?
C7 Si2 C5 105.3(3) . . ?
C4 Si3 C8 117.4(2) . . ?
C4 Si3 C9 118.4(2) . . ?
C4 Si3 C10 105.70(18) . . ?
C8 Si3 C10 107.8(3) . . ?
C9 Si3 C8 101.5(3) . . ?
C9 Si3 C10 105.1(2) . . ?
C10 N1 Co1 102.9(3) . . ?
C11 N1 Co1 106.8(3) . . ?
C11 N1 C10 111.0(4) . . ?
C12 N1 Co1 112.2(3) . . ?
C12 N1 C10 112.8(4) . . ?
C12 N1 C11 110.8(4) . . ?
C14 N2 C13 115.5(4) . . ?
C17 N2 C13 111.2(3) . . ?
C17 N2 C14 114.8(3) . . ?
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 Co1 111.56(17) . . ?
Si2 C4 Co1 105.55(19) . . ?
Si2 C4 Si1 112.82(19) . . ?
Si2 C4 Si3 112.17(18) . . ?
Si3 C4 Co1 100.68(17) . . ?
Si3 C4 Si1 113.2(2) . . ?
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 . . ?
Si3 C10 H10A 109.0 . . ?
Si3 C10 H10B 109.0 . . ?
N1 C10 Si3 112.9(3) . . ?
N1 C10 H10A 109.0 . . ?
N1 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
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 118.9(4) . . ?
H12A C12 H12B 107.0 . . ?
C13 C12 H12A 107.6 . . ?
C13 C12 H12B 107.6 . . ?
N2 C13 C12 116.3(4) . . ?
N2 C13 H13A 108.2 . . ?
N2 C13 H13B 108.2 . . ?
C12 C13 H13A 108.2 . . ?
C12 C13 H13B 108.2 . . ?
H13A C13 H13B 107.4 . . ?
N2 C14 H14 106.3 . . ?
N2 C14 C15 111.6(4) . . ?
N2 C14 C16 114.8(4) . . ?
C15 C14 H14 106.3 . . ?
C15 C14 C16 111.0(5) . . ?
C16 C14 H14 106.3 . . ?
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 . . ?
N2 C17 H17 107.3 . . ?
N2 C17 C18 109.0(4) . . ?
N2 C17 C19 117.6(4) . . ?
C18 C17 H17 107.3 . . ?
C18 C17 C19 107.8(4) . . ?
C19 C17 H17 107.3 . . ?
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 . . ?


_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 1.534
_oxdiff_exptl_absorpt_empirical_full_min 0.604
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6987
_database_code_depnum_ccdc_archive 'CCDC 2125721'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C38 H94 Cl2 Fe2 N4 Si6'
_chemical_formula_sum            'C38 H94 Cl2 Fe2 N4 Si6'
_chemical_formula_weight         958.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Fe Cl'
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'
Fe Fe 0.3463 0.8444 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0648(5)
_cell_length_b                   12.2798(7)
_cell_length_c                   12.6473(7)
_cell_angle_alpha                100.964(5)
_cell_angle_beta                 92.641(4)
_cell_angle_gamma                99.343(5)
_cell_volume                     1359.48(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    179.99(10)
_cell_measurement_theta_max      29.2360
_cell_measurement_theta_min      2.7180
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.925
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0457
_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       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23073
_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         27.484
_diffrn_reflns_theta_min         2.605
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      179.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -42.00  49.00   0.50    4.00    --   -6.00  82.00  30.00  182
  2  ω    -30.00  81.00   0.50    4.00    --   -6.00  57.00 120.00  222
  3  ω    -82.00 -11.00   0.50    4.00    --    6.10 -37.00  30.00  142
  4  ω      8.00  83.00   0.50    4.00    --    6.10  37.00 -60.00  150
  5  ω    -21.00  80.00   0.50    4.00    --    6.10  77.00 -30.00  202
  6  ω     -5.00  62.00   0.50    4.00    --    6.10  82.00 150.00  134
;
_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      -0.0307658000
_diffrn_orient_matrix_UB_12      -0.0464500000
_diffrn_orient_matrix_UB_13      -0.0418420000
_diffrn_orient_matrix_UB_21      0.0312353000
_diffrn_orient_matrix_UB_22      -0.0366750000
_diffrn_orient_matrix_UB_23      0.0281736000
_diffrn_orient_matrix_UB_31      -0.0663790000
_diffrn_orient_matrix_UB_32      -0.0082226000
_diffrn_orient_matrix_UB_33      0.0271952000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4710
_reflns_number_total             6225
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     138
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.028
_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)+(0.0386P)²+0.4508P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0918
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
N1A \\sim C11A \\sim C12A \\sim C13A: within 3A with sigma of 0.01 and sigma
for terminal atoms of 0.02
C18 \\sim C19 \\sim C18A \\sim C19A: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C11A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(N1) \\sim Ueq,
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18A) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C19)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H10A)=Sof(H10B)=Sof(N1)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=
 Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=1-FVAR(1)
 Sof(H10C)=Sof(H10D)=Sof(N1A)=Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=
 Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=Sof(H13C)=Sof(H13D)=FVAR(1)
 Sof(H17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=
 Sof(H19C)=1-FVAR(2)
 Sof(H17A)=Sof(C18A)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=
 Sof(H19E)=Sof(H19F)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C17(H17A)
4.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C10(H10C,H10D), C12(H12A,H12B), C13(H13A,H13B), C12A(H12C,
 H12D), C13A(H13C,H13D)
4.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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Fe1 Fe 0.52056(3) 0.41534(2) 0.37708(2) 0.03011(10) Uani 1 1 d . . . . .
Cl1 Cl 0.37524(6) 0.55714(5) 0.43872(4) 0.03891(14) Uani 1 1 d . . . . .
Si1 Si 0.25799(6) 0.24067(5) 0.22117(5) 0.03538(15) Uani 1 1 d . . . . .
Si2 Si 0.50474(7) 0.15279(5) 0.34674(5) 0.03376(14) Uani 1 1 d . . . . .
Si3 Si 0.59318(7) 0.28236(5) 0.16346(5) 0.03493(15) Uani 1 1 d . . . . .
N2 N 0.93720(19) 0.70547(15) 0.25163(14) 0.0332(4) Uani 1 1 d . . . . .
C1 C 0.2029(3) 0.3671(2) 0.1777(2) 0.0597(7) Uani 1 1 d . . . . .
H1A H 0.2338 0.4323 0.2342 0.090 Uiso 1 1 calc GR . . . .
H1B H 0.0961 0.3551 0.1629 0.090 Uiso 1 1 calc GR . . . .
H1C H 0.2508 0.3787 0.1136 0.090 Uiso 1 1 calc GR . . . .
C2 C 0.1976(3) 0.1176(3) 0.1054(3) 0.0695(9) Uani 1 1 d . . . . .
H2A H 0.2615 0.1248 0.0478 0.104 Uiso 1 1 calc GR . . . .
H2B H 0.0958 0.1164 0.0801 0.104 Uiso 1 1 calc GR . . . .
H2C H 0.2047 0.0489 0.1293 0.104 Uiso 1 1 calc GR . . . .
C3 C 0.1276(3) 0.2172(3) 0.3277(3) 0.0674(9) Uani 1 1 d . . . . .
H3A H 0.1344 0.1463 0.3475 0.101 Uiso 1 1 calc GR . . . .
H3B H 0.0267 0.2162 0.3005 0.101 Uiso 1 1 calc GR . . . .
H3C H 0.1545 0.2768 0.3900 0.101 Uiso 1 1 calc GR . . . .
C4 C 0.4602(2) 0.26125(16) 0.26958(16) 0.0278(4) Uani 1 1 d . . . . .
C5 C 0.4065(3) 0.1525(2) 0.4748(2) 0.0520(6) Uani 1 1 d . . . . .
H5A H 0.4172 0.2282 0.5153 0.078 Uiso 1 1 calc GR . . . .
H5B H 0.4502 0.1071 0.5172 0.078 Uiso 1 1 calc GR . . . .
H5C H 0.3020 0.1220 0.4570 0.078 Uiso 1 1 calc GR . . . .
C6 C 0.7085(3) 0.1758(2) 0.3956(2) 0.0496(6) Uani 1 1 d . . . . .
H6A H 0.7683 0.1701 0.3347 0.074 Uiso 1 1 calc GR . . . .
H6B H 0.7248 0.1197 0.4363 0.074 Uiso 1 1 calc GR . . . .
H6C H 0.7365 0.2493 0.4407 0.074 Uiso 1 1 calc GR . . . .
C7 C 0.4539(3) 0.0048(2) 0.2667(2) 0.0554(7) Uani 1 1 d . . . . .
H7A H 0.4880 -0.0461 0.3073 0.083 Uiso 1 1 calc GR . . . .
H7B H 0.5006 -0.0007 0.1998 0.083 Uiso 1 1 calc GR . . . .
H7C H 0.3469 -0.0144 0.2521 0.083 Uiso 1 1 calc GR . . . .
C8 C 0.6929(3) 0.1636(2) 0.1086(2) 0.0619(8) Uani 1 1 d . . . . .
H8A H 0.7340 0.1357 0.1674 0.093 Uiso 1 1 calc GR . . . .
H8B H 0.7725 0.1903 0.0675 0.093 Uiso 1 1 calc GR . . . .
H8C H 0.6234 0.1041 0.0630 0.093 Uiso 1 1 calc GR . . . .
C9 C 0.5135(3) 0.3172(3) 0.0358(2) 0.0659(8) Uani 1 1 d . . . . .
H9A H 0.4477 0.2521 -0.0050 0.099 Uiso 1 1 calc GR . . . .
H9B H 0.5938 0.3396 -0.0067 0.099 Uiso 1 1 calc GR . . . .
H9C H 0.4584 0.3778 0.0543 0.099 Uiso 1 1 calc GR . . . .
C10 C 0.7493(3) 0.4030(2) 0.22799(19) 0.0426(6) Uani 1 1 d . . . . .
H10A H 0.8164 0.3758 0.2750 0.051 Uiso 0.827(4) 1 calc R . P A 1
H10B H 0.8068 0.4287 0.1718 0.051 Uiso 0.827(4) 1 calc R . P A 1
H10C H 0.8346 0.3685 0.2438 0.051 Uiso 0.173(4) 1 calc R . P A 2
H10D H 0.7770 0.4445 0.1718 0.051 Uiso 0.173(4) 1 calc R . P A 2
C14 C 0.8858(3) 0.8101(2) 0.2986(2) 0.0471(6) Uani 1 1 d . . . . .
H14 H 0.8013 0.7885 0.3404 0.057 Uiso 1 1 calc R . . . .
C15 C 0.8240(3) 0.8646(3) 0.2121(3) 0.0694(8) Uani 1 1 d . . . . .
H15A H 0.9050 0.8966 0.1751 0.104 Uiso 1 1 calc GR . . . .
H15B H 0.7720 0.9229 0.2451 0.104 Uiso 1 1 calc GR . . . .
H15C H 0.7557 0.8089 0.1614 0.104 Uiso 1 1 calc GR . . . .
C16 C 0.9992(4) 0.8954(2) 0.3767(2) 0.0721(9) Uani 1 1 d . . . . .
H16A H 1.0350 0.8604 0.4322 0.108 Uiso 1 1 calc GR . . . .
H16B H 0.9527 0.9572 0.4089 0.108 Uiso 1 1 calc GR . . . .
H16C H 1.0820 0.9228 0.3385 0.108 Uiso 1 1 calc GR . . . .
C17 C 1.0689(3) 0.7202(2) 0.1877(2) 0.0437(6) Uani 1 1 d . . . . .
H17 H 1.1112 0.7989 0.2193 0.052 Uiso 0.140(5) 1 calc R . P B 1
H17A H 1.0715 0.7912 0.1626 0.052 Uiso 0.860(5) 1 calc R . P B 2
N1 N 0.6894(3) 0.5020(2) 0.2935(2) 0.0293(6) Uani 0.827(4) 1 d . U P A 1
C11 C 0.6151(3) 0.5658(2) 0.2240(2) 0.0376(7) Uani 0.827(4) 1 d . U P A 1
H11A H 0.5264 0.5185 0.1859 0.056 Uiso 0.827(4) 1 calc GR . P A 1
H11B H 0.6827 0.5888 0.1730 0.056 Uiso 0.827(4) 1 calc GR . P A 1
H11C H 0.5883 0.6311 0.2683 0.056 Uiso 0.827(4) 1 calc GR . P A 1
C12 C 0.8089(3) 0.5782(2) 0.3703(2) 0.0318(6) Uani 0.827(4) 1 d . U P A 1
H12A H 0.8358 0.5372 0.4246 0.038 Uiso 0.827(4) 1 calc R . P A 1
H12B H 0.7654 0.6408 0.4069 0.038 Uiso 0.827(4) 1 calc R . P A 1
C13 C 0.9541(3) 0.6273(2) 0.3263(2) 0.0302(6) Uani 0.827(4) 1 d . U P A 1
H13A H 1.0240 0.6672 0.3869 0.036 Uiso 0.827(4) 1 calc R . P A 1
H13B H 0.9982 0.5655 0.2887 0.036 Uiso 0.827(4) 1 calc R . P A 1
C18 C 1.052(2) 0.7279(17) 0.0826(15) 0.055(5) Uani 0.140(5) 1 d . U P B 1
H18A H 1.0449 0.6545 0.0377 0.082 Uiso 0.140(5) 1 calc GR . P B 1
H18B H 1.1375 0.7772 0.0656 0.082 Uiso 0.140(5) 1 calc GR . P B 1
H18C H 0.9629 0.7575 0.0700 0.082 Uiso 0.140(5) 1 calc GR . P B 1
C19 C 1.176(3) 0.665(2) 0.237(2) 0.066(5) Uani 0.140(5) 1 d . U P B 1
H19A H 1.1856 0.6919 0.3137 0.099 Uiso 0.140(5) 1 calc GR . P B 1
H19B H 1.2720 0.6823 0.2087 0.099 Uiso 0.140(5) 1 calc GR . P B 1
H19C H 1.1422 0.5852 0.2207 0.099 Uiso 0.140(5) 1 calc GR . P B 1
N1A N 0.7391(17) 0.4833(13) 0.3196(12) 0.037(3) Uani 0.173(4) 1 d . U P A 2
C11A C 0.8681(18) 0.5334(15) 0.3980(12) 0.048(4) Uani 0.173(4) 1 d . U P A 2
H11D H 0.8409 0.5922 0.4511 0.072 Uiso 0.173(4) 1 calc GR . P A 2
H11E H 0.9502 0.5643 0.3613 0.072 Uiso 0.173(4) 1 calc GR . P A 2
H11F H 0.8975 0.4765 0.4330 0.072 Uiso 0.173(4) 1 calc GR . P A 2
C12A C 0.6979(18) 0.5680(13) 0.2643(12) 0.037(3) Uani 0.173(4) 1 d . U P A 2
H12C H 0.6713 0.6270 0.3189 0.045 Uiso 0.173(4) 1 calc R . P A 2
H12D H 0.6071 0.5337 0.2185 0.045 Uiso 0.173(4) 1 calc R . P A 2
C13A C 0.8099(15) 0.6272(11) 0.1924(10) 0.037(3) Uani 0.173(4) 1 d . U P A 2
H13C H 0.8471 0.5695 0.1426 0.045 Uiso 0.173(4) 1 calc R . P A 2
H13D H 0.7548 0.6674 0.1497 0.045 Uiso 0.173(4) 1 calc R . P A 2
C18A C 1.0457(4) 0.6238(3) 0.0864(2) 0.0547(9) Uani 0.860(5) 1 d . U P B 2
H18D H 1.0412 0.5528 0.1085 0.082 Uiso 0.860(5) 1 calc GR . P B 2
H18E H 1.1278 0.6347 0.0421 0.082 Uiso 0.860(5) 1 calc GR . P B 2
H18F H 0.9536 0.6242 0.0460 0.082 Uiso 0.860(5) 1 calc GR . P B 2
C19A C 1.2237(4) 0.7236(3) 0.2446(3) 0.0479(8) Uani 0.860(5) 1 d . U P B 2
H19D H 1.2354 0.7761 0.3124 0.072 Uiso 0.860(5) 1 calc GR . P B 2
H19E H 1.3006 0.7469 0.1998 0.072 Uiso 0.860(5) 1 calc GR . P B 2
H19F H 1.2317 0.6500 0.2570 0.072 Uiso 0.860(5) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Fe1 Cl1 2.4140(6) 2_666 ?
Fe1 Cl1 2.3871(6) . ?
Fe1 C4 2.084(2) . ?
Fe1 N1 2.154(3) . ?
Fe1 N1A 2.230(15) . ?
Cl1 Fe1 2.4140(6) 2_666 ?
Si1 C1 1.875(3) . ?
Si1 C2 1.882(3) . ?
Si1 C3 1.866(3) . ?
Si1 C4 1.867(2) . ?
Si2 C4 1.877(2) . ?
Si2 C5 1.884(2) . ?
Si2 C6 1.880(2) . ?
Si2 C7 1.877(3) . ?
Si3 C4 1.8715(19) . ?
Si3 C8 1.878(3) . ?
Si3 C9 1.889(3) . ?
Si3 C10 1.902(2) . ?
N2 C14 1.467(3) . ?
N2 C17 1.479(3) . ?
N2 C13 1.488(3) . ?
N2 C13A 1.450(13) . ?
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 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C10 N1 1.528(4) . ?
C10 N1A 1.389(15) . ?
C14 H14 0.9800 . ?
C14 C15 1.518(4) . ?
C14 C16 1.515(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 H17A 0.9800 . ?
C17 C18 1.353(19) . ?
C17 C19 1.45(2) . ?
C17 C18A 1.550(4) . ?
C17 C19A 1.538(4) . ?
N1 C11 1.489(4) . ?
N1 C12 1.490(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.531(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
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 C11A 1.47(2) . ?
N1A C12A 1.45(2) . ?
C11A H11D 0.9600 . ?
C11A H11E 0.9600 . ?
C11A H11F 0.9600 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.577(19) . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
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_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 Fe1 Cl1 87.50(2) . 2_666 ?
C4 Fe1 Cl1 126.03(6) . 2_666 ?
C4 Fe1 Cl1 130.26(6) . . ?
C4 Fe1 N1 101.38(9) . . ?
C4 Fe1 N1A 101.6(4) . . ?
N1 Fe1 Cl1 102.56(8) . . ?
N1 Fe1 Cl1 105.92(7) . 2_666 ?
N1A Fe1 Cl1 93.0(4) . 2_666 ?
N1A Fe1 Cl1 113.3(4) . . ?
Fe1 Cl1 Fe1 92.50(2) . 2_666 ?
C1 Si1 C2 106.89(14) . . ?
C3 Si1 C1 102.42(14) . . ?
C3 Si1 C2 105.60(15) . . ?
C3 Si1 C4 113.55(11) . . ?
C4 Si1 C1 113.48(11) . . ?
C4 Si1 C2 113.91(12) . . ?
C4 Si2 C5 114.28(10) . . ?
C4 Si2 C6 112.74(10) . . ?
C4 Si2 C7 113.16(11) . . ?
C6 Si2 C5 103.11(12) . . ?
C7 Si2 C5 105.29(13) . . ?
C7 Si2 C6 107.44(12) . . ?
C4 Si3 C8 117.93(11) . . ?
C4 Si3 C9 116.68(11) . . ?
C4 Si3 C10 106.76(9) . . ?
C8 Si3 C9 102.04(14) . . ?
C8 Si3 C10 104.52(12) . . ?
C9 Si3 C10 108.00(13) . . ?
C14 N2 C17 114.91(17) . . ?
C14 N2 C13 115.91(18) . . ?
C17 N2 C13 111.30(18) . . ?
C13A N2 C14 108.3(6) . . ?
C13A N2 C17 113.3(5) . . ?
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 Fe1 109.71(9) . . ?
Si1 C4 Si2 113.48(10) . . ?
Si1 C4 Si3 114.35(11) . . ?
Si2 C4 Fe1 105.34(9) . . ?
Si3 C4 Fe1 100.23(9) . . ?
Si3 C4 Si2 112.46(10) . . ?
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 . . ?
Si3 C10 H10A 109.1 . . ?
Si3 C10 H10B 109.1 . . ?
Si3 C10 H10C 106.0 . . ?
Si3 C10 H10D 106.0 . . ?
H10A C10 H10B 107.9 . . ?
H10C C10 H10D 106.3 . . ?
N1 C10 Si3 112.33(16) . . ?
N1 C10 H10A 109.1 . . ?
N1 C10 H10B 109.1 . . ?
N1A C10 Si3 125.1(6) . . ?
N1A C10 H10C 106.0 . . ?
N1A C10 H10D 106.0 . . ?
N2 C14 H14 106.2 . . ?
N2 C14 C15 111.7(2) . . ?
N2 C14 C16 115.4(2) . . ?
C15 C14 H14 106.2 . . ?
C16 C14 H14 106.2 . . ?
C16 C14 C15 110.4(2) . . ?
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 . . ?
N2 C17 H17 99.4 . . ?
N2 C17 H17A 107.5 . . ?
N2 C17 C18A 108.6(2) . . ?
N2 C17 C19A 117.4(2) . . ?
C18 C17 N2 120.9(9) . . ?
C18 C17 H17 99.4 . . ?
C18 C17 C19 127.1(13) . . ?
C19 C17 N2 103.9(10) . . ?
C19 C17 H17 99.4 . . ?
C18A C17 H17A 107.5 . . ?
C19A C17 H17A 107.5 . . ?
C19A C17 C18A 107.9(2) . . ?
C10 N1 Fe1 101.02(16) . . ?
C11 N1 Fe1 108.51(17) . . ?
C11 N1 C10 112.6(2) . . ?
C11 N1 C12 111.1(2) . . ?
C12 N1 Fe1 111.63(17) . . ?
C12 N1 C10 111.5(2) . . ?
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 118.9(2) . . ?
H12A C12 H12B 107.0 . . ?
C13 C12 H12A 107.6 . . ?
C13 C12 H12B 107.6 . . ?
N2 C13 C12 115.4(2) . . ?
N2 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C12 C13 H13A 108.4 . . ?
C12 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
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 . . ?
C10 N1A Fe1 102.4(8) . . ?
C10 N1A C11A 122.3(12) . . ?
C10 N1A C12A 97.0(11) . . ?
C11A N1A Fe1 119.8(10) . . ?
C12A N1A Fe1 101.8(9) . . ?
C12A N1A C11A 109.5(13) . . ?
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 107.0 . . ?
N1A C12A H12D 107.0 . . ?
N1A C12A C13A 121.2(13) . . ?
H12C C12A H12D 106.8 . . ?
C13A C12A H12C 107.0 . . ?
C13A C12A H12D 107.0 . . ?
N2 C13A C12A 115.1(10) . . ?
N2 C13A H13C 108.5 . . ?
N2 C13A H13D 108.5 . . ?
C12A C13A H13C 108.5 . . ?
C12A C13A H13D 108.5 . . ?
H13C C13A H13D 107.5 . . ?
C17 C18A H18D 109.5 . . ?
C17 C18A H18E 109.5 . . ?
C17 C18A H18F 109.5 . . ?
H18D C18A H18E 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C17 C19A H19D 109.5 . . ?
C17 C19A H19E 109.5 . . ?
C17 C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?


_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 0.847
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6279_twin1_hklf4
_database_code_depnum_ccdc_archive 'CCDC 2125719'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H70 Cl2 Mn2 N4 Si6'
_chemical_formula_sum            'C34 H70 Cl2 Mn2 N4 Si6'
_chemical_formula_weight         884.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Si N Cl Mn'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0194(6)
_cell_length_b                   10.6298(5)
_cell_length_c                   13.1801(8)
_cell_angle_alpha                74.912(5)
_cell_angle_beta                 73.834(6)
_cell_angle_gamma                77.514(4)
_cell_volume                     1157.67(13)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5823
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.0960
_cell_measurement_theta_min      2.3700
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29a (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    1.268
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9185
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.555
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00 -15.00   0.50    0.50    --   -6.00 -57.00  60.00  138
  2  ω    -56.00  29.00   0.50    0.50    --   -6.00 -82.00-180.00  170
  3  ω     27.00  53.00   0.50    0.50    --   -6.00  57.00  60.00   52
  4  ω    -83.00 -49.00   0.50    0.50    --    6.00 -37.00 -30.00   68
  5  ω    -80.00 -42.00   0.50    0.50    --    6.00 -57.00 -60.00   76
  6  ω    -23.00  35.00   0.50    0.50    --    6.00 -57.00 -60.00  116
  7  ω    -67.00  34.00   0.50    0.50    --    6.00 -57.00-150.00  202
  8  ω    -43.00  35.00   0.50    0.50    --    6.00 -37.00 -30.00  156
  9  ω      7.00  37.00   0.50    0.50    --    6.00 -82.00 -90.00   60
 10  ω    -72.00 -47.00   0.50    0.50    --    6.00 -82.00 -90.00   50
;
_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      0.0624932000
_diffrn_orient_matrix_UB_12      0.0043374000
_diffrn_orient_matrix_UB_13      0.0211626000
_diffrn_orient_matrix_UB_21      0.0439725000
_diffrn_orient_matrix_UB_22      0.0218140000
_diffrn_orient_matrix_UB_23      -0.0532087000
_diffrn_orient_matrix_UB_31      -0.0320974000
_diffrn_orient_matrix_UB_32      0.0663255000
_diffrn_orient_matrix_UB_33      0.0032082000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7637
_reflns_number_total             9185
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.29a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29a (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    ?
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         9185
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      0.987
_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)+(0.0384P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0739
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.5908(6)
 0.4092(6)
2. 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
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
3.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), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.37920(3) 0.48083(3) 0.14285(3) 0.01863(9) Uani 1 1 d . . . . .
Cl1 Cl 0.63787(5) 0.54346(5) 0.04064(4) 0.02532(12) Uani 1 1 d . . . . .
Si1 Si 0.09597(6) 0.29972(5) 0.28639(5) 0.02076(13) Uani 1 1 d . . . . .
Si2 Si 0.42762(7) 0.15155(5) 0.21192(5) 0.02417(14) Uani 1 1 d . . . . .
Si3 Si 0.36131(6) 0.32440(6) 0.38138(5) 0.02182(13) Uani 1 1 d . . . . .
N1 N 0.39838(19) 0.58952(16) 0.27518(15) 0.0231(4) Uani 1 1 d . . . . .
N2 N 0.18673(18) 0.65340(16) 0.14181(15) 0.0234(4) Uani 1 1 d . . . . .
C1 C -0.0326(2) 0.4310(2) 0.35811(19) 0.0289(5) Uani 1 1 d . . . . .
H1A H -0.0081 0.4206 0.4265 0.043 Uiso 1 1 calc GR . . . .
H1B H -0.1402 0.4226 0.3697 0.043 Uiso 1 1 calc GR . . . .
H1C H -0.0148 0.5165 0.3146 0.043 Uiso 1 1 calc GR . . . .
C2 C 0.0306(3) 0.1408(2) 0.3729(2) 0.0350(6) Uani 1 1 d . . . . .
H2A H 0.0868 0.0688 0.3394 0.053 Uiso 1 1 calc GR . . . .
H2B H -0.0794 0.1459 0.3804 0.053 Uiso 1 1 calc GR . . . .
H2C H 0.0511 0.1269 0.4430 0.053 Uiso 1 1 calc GR . . . .
C3 C 0.0238(2) 0.3264(2) 0.16009(19) 0.0306(5) Uani 1 1 d . . . . .
H3A H 0.0991 0.3641 0.0986 0.046 Uiso 1 1 calc GR . . . .
H3B H -0.0739 0.3852 0.1662 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.0093 0.2434 0.1511 0.046 Uiso 1 1 calc GR . . . .
C4 C 0.3100(2) 0.29992(18) 0.26229(16) 0.0173(4) Uani 1 1 d . . . . .
C5 C 0.6321(3) 0.1746(2) 0.1336(2) 0.0411(6) Uani 1 1 d . . . . .
H5A H 0.6289 0.2528 0.0774 0.062 Uiso 1 1 calc GR . . . .
H5B H 0.6811 0.0996 0.1020 0.062 Uiso 1 1 calc GR . . . .
H5C H 0.6909 0.1831 0.1813 0.062 Uiso 1 1 calc GR . . . .
C6 C 0.3454(3) 0.0995(2) 0.1152(2) 0.0377(6) Uani 1 1 d . . . . .
H6A H 0.2436 0.0764 0.1511 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.4133 0.0245 0.0911 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.3375 0.1709 0.0540 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.4483(3) -0.0005(2) 0.3229(2) 0.0393(6) Uani 1 1 d . . . . .
H7A H 0.5006 0.0159 0.3713 0.059 Uiso 1 1 calc GR . . . .
H7B H 0.5082 -0.0733 0.2916 0.059 Uiso 1 1 calc GR . . . .
H7C H 0.3466 -0.0213 0.3621 0.059 Uiso 1 1 calc GR . . . .
C8 C 0.5728(2) 0.2668(2) 0.3869(2) 0.0358(6) Uani 1 1 d . . . . .
H8A H 0.5964 0.3056 0.4375 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.6386 0.2931 0.3165 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.5907 0.1725 0.4094 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.2502(3) 0.2469(2) 0.51912(19) 0.0346(5) Uani 1 1 d . . . . .
H9A H 0.1408 0.2804 0.5271 0.052 Uiso 1 1 calc GR . . . .
H9B H 0.2866 0.2679 0.5737 0.052 Uiso 1 1 calc GR . . . .
H9C H 0.2666 0.1529 0.5269 0.052 Uiso 1 1 calc GR . . . .
C10 C 0.3159(2) 0.5091(2) 0.37763(17) 0.0248(5) Uani 1 1 d . . . . .
H10A H 0.2041 0.5373 0.3868 0.030 Uiso 1 1 calc R . . . .
H10B H 0.3453 0.5255 0.4379 0.030 Uiso 1 1 calc R . . . .
C11 C 0.5555(2) 0.5987(2) 0.2851(2) 0.0337(5) Uani 1 1 d . . . . .
H11A H 0.6157 0.5121 0.2959 0.051 Uiso 1 1 calc GR . . . .
H11B H 0.5447 0.6371 0.3457 0.051 Uiso 1 1 calc GR . . . .
H11C H 0.6077 0.6529 0.2202 0.051 Uiso 1 1 calc GR . . . .
C12 C 0.3133(3) 0.7243(2) 0.2530(2) 0.0326(5) Uani 1 1 d . . . . .
H12A H 0.3838 0.7808 0.2013 0.039 Uiso 1 1 calc R . . . .
H12B H 0.2793 0.7570 0.3194 0.039 Uiso 1 1 calc R . . . .
C13 C 0.1729(2) 0.7333(2) 0.20917(18) 0.0269(5) Uani 1 1 d . . . . .
C14 C 0.0409(3) 0.8253(2) 0.2310(2) 0.0399(6) Uani 1 1 d . . . . .
H14 H 0.0326 0.8783 0.2791 0.048 Uiso 1 1 calc R . . . .
C15 C -0.0786(3) 0.8375(3) 0.1806(2) 0.0480(7) Uani 1 1 d . . . . .
H15 H -0.1686 0.8984 0.1950 0.058 Uiso 1 1 calc R . . . .
C16 C -0.0632(3) 0.7599(3) 0.1101(2) 0.0426(6) Uani 1 1 d . . . . .
H16 H -0.1416 0.7684 0.0744 0.051 Uiso 1 1 calc R . . . .
C17 C 0.0709(2) 0.6678(2) 0.09184(19) 0.0307(5) Uani 1 1 d . . . . .
H17 H 0.0809 0.6145 0.0437 0.037 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.4810(6) . ?
Mn1 Cl1 2.5473(6) 2_665 ?
Mn1 N1 2.3896(17) . ?
Mn1 N2 2.2365(16) . ?
Mn1 C4 2.2274(19) . ?
Cl1 Mn1 2.5473(6) 2_665 ?
Si1 C1 1.887(2) . ?
Si1 C2 1.885(2) . ?
Si1 C3 1.885(2) . ?
Si1 C4 1.8678(19) . ?
Si2 C4 1.8662(19) . ?
Si2 C5 1.879(2) . ?
Si2 C6 1.885(2) . ?
Si2 C7 1.891(2) . ?
Si3 C4 1.848(2) . ?
Si3 C8 1.888(2) . ?
Si3 C9 1.882(2) . ?
Si3 C10 1.907(2) . ?
N1 C10 1.491(3) . ?
N1 C11 1.485(2) . ?
N1 C12 1.470(3) . ?
N2 C13 1.345(3) . ?
N2 C17 1.346(3) . ?
C12 C13 1.508(3) . ?
C13 C14 1.382(3) . ?
C14 C15 1.383(4) . ?
C15 C16 1.357(4) . ?
C16 C17 1.389(3) . ?

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 83.34(2) . 2_665 ?
N1 Mn1 Cl1 157.58(5) . 2_665 ?
N1 Mn1 Cl1 86.17(4) . . ?
N2 Mn1 Cl1 112.66(5) . . ?
N2 Mn1 Cl1 91.22(5) . 2_665 ?
N2 Mn1 N1 74.65(6) . . ?
C4 Mn1 Cl1 107.00(5) . 2_665 ?
C4 Mn1 Cl1 132.20(5) . . ?
C4 Mn1 N1 94.73(7) . . ?
C4 Mn1 N2 113.57(7) . . ?
Mn1 Cl1 Mn1 96.66(2) . 2_665 ?
C2 Si1 C1 104.23(11) . . ?
C3 Si1 C1 103.98(10) . . ?
C3 Si1 C2 104.82(10) . . ?
C4 Si1 C1 114.43(9) . . ?
C4 Si1 C2 113.49(9) . . ?
C4 Si1 C3 114.71(9) . . ?
C4 Si2 C5 113.86(10) . . ?
C4 Si2 C6 114.15(9) . . ?
C4 Si2 C7 113.69(11) . . ?
C5 Si2 C6 103.39(12) . . ?
C5 Si2 C7 105.85(11) . . ?
C6 Si2 C7 104.86(11) . . ?
C4 Si3 C8 115.09(10) . . ?
C4 Si3 C9 117.68(10) . . ?
C4 Si3 C10 107.00(9) . . ?
C8 Si3 C10 108.00(10) . . ?
C9 Si3 C8 103.73(11) . . ?
C9 Si3 C10 104.57(10) . . ?
C10 N1 Mn1 102.03(11) . . ?
C11 N1 Mn1 119.05(13) . . ?
C11 N1 C10 109.20(17) . . ?
C12 N1 Mn1 107.43(13) . . ?
C12 N1 C10 111.30(16) . . ?
C12 N1 C11 107.73(16) . . ?
C13 N2 Mn1 117.44(13) . . ?
C13 N2 C17 118.57(18) . . ?
C17 N2 Mn1 123.00(15) . . ?
Si1 C4 Mn1 110.40(9) . . ?
Si2 C4 Mn1 109.16(9) . . ?
Si2 C4 Si1 111.48(10) . . ?
Si3 C4 Mn1 99.87(8) . . ?
Si3 C4 Si1 111.88(10) . . ?
Si3 C4 Si2 113.44(10) . . ?
N1 C10 Si3 113.26(14) . . ?
N1 C12 C13 113.17(17) . . ?
N2 C13 C12 116.60(18) . . ?
N2 C13 C14 121.7(2) . . ?
C14 C13 C12 121.6(2) . . ?
C13 C14 C15 119.2(2) . . ?
C16 C15 C14 119.4(2) . . ?
C15 C16 C17 119.2(2) . . ?
N2 C17 C16 121.9(2) . . ?


_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 1.229
_oxdiff_exptl_absorpt_empirical_full_min 0.858
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.5908(6) 10167 11405 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000
0.0000 1.0000
2 0.4092(6) 10135 11405 nmt -1.0005 -0.0008 0.0002 0.0007 -1.0003 -0.0003
-0.6805 -0.5206 1.0004

_twin_special_details            
;
Component 2 rotated by 179.9638° 
 around [0.00 0.00 1.00] (reciprocal) or [-0.31 -0.24 0.92] (direct)
;
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6945_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2125723'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H47 Cl Cr N2 Si3'
_chemical_formula_sum            'C19 H47 Cl Cr N2 Si3'
_chemical_formula_weight         475.30
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Cr Cl'
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'
Cr Cr 0.3209 0.6236 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.9573(6)
_cell_length_b                   12.5606(4)
_cell_length_c                   14.2562(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2678.35(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.5830
_cell_measurement_theta_min      2.7990
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    0.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73410
_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 blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.724
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  30.00   0.50    2.26    --   -1.70 -82.00  60.00  158
  2  ω    -25.00  16.00   0.50    2.26    --   -1.70  19.00-150.00   82
  3  ω    -40.00 -14.00   0.50    2.26    --    1.90 -57.00  90.00   52
  4  ω    -84.00 -57.00   0.50    2.26    --    1.90 -19.00-150.00   54
  5  ω    -11.00  21.00   0.50    2.26    --    1.90  37.00 -90.00   64
;
_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      -0.0078689000
_diffrn_orient_matrix_UB_12      0.0421797000
_diffrn_orient_matrix_UB_13      0.0320576000
_diffrn_orient_matrix_UB_21      -0.0042962000
_diffrn_orient_matrix_UB_22      -0.0373525000
_diffrn_orient_matrix_UB_23      0.0370188000
_diffrn_orient_matrix_UB_31      0.0465564000
_diffrn_orient_matrix_UB_32      0.0037332000
_diffrn_orient_matrix_UB_33      0.0088816000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.920
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5694
_reflns_number_total             6010
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         6010
_refine_ls_number_restraints     258
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.060
_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)+(0.0789P)²+0.3538P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1074
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(3)
 0.48(3)
2. 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
3. Restrained distances
 C17A-C18A = C18-C17 = C19A-C17A = C19-C17
 1.54 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim H2C \\sim C3 \\sim C1A \\sim C2A \\sim H2AC \\sim C3A: within
3A with sigma of 0.005 and sigma for terminal atoms of 0.01
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
Uanis(C2A) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C1A)
\\sim Ueq, Uanis(C3A) \\sim Ueq, Uanis(C3) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C17) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C17A)
\\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
5. Others
 Sof(Si1A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=
 Sof(H2AC)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(H3AC)=Sof(C17A)=Sof(H17A)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=1-FVAR(1)
 Sof(Si1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C2)=Sof(H2A)=Sof(H2B)=
 Sof(H2C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C17)=Sof(H17)=Sof(C18)=
 Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C17A(H17A)
6.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B)
6.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C1A(H1AA,H1AB,H1AC), C2A(H2AA,H2AB,H2AC), C3A(H3AA,H3AB,
 H3AC), C18A(H18D,H18E,H18F), C19A(H19D,H19E,H19F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cr1 Cr 0.38491(3) 0.62330(4) 0.48115(4) 0.02165(14) Uani 1 1 d . . . . .
Cl1 Cl 0.52427(6) 0.57804(8) 0.41671(7) 0.0357(2) Uani 1 1 d . . . . .
Si2 Si 0.48011(7) 0.81905(9) 0.60310(7) 0.0291(2) Uani 1 1 d . . . . .
Si3 Si 0.29246(7) 0.85094(8) 0.52649(8) 0.0323(2) Uani 1 1 d . . . . .
N1 N 0.2463(2) 0.6355(2) 0.5165(2) 0.0299(6) Uani 1 1 d . . . . .
N2 N 0.3515(2) 0.4456(2) 0.4925(2) 0.0300(6) Uani 1 1 d . . . . .
C4 C 0.4063(2) 0.7970(2) 0.4995(2) 0.0205(6) Uani 1 1 d . . . . .
C5 C 0.5137(3) 0.9620(4) 0.6189(3) 0.0468(11) Uani 1 1 d . . . . .
H5A H 0.5471 0.9852 0.5651 0.070 Uiso 1 1 calc GR . . . .
H5B H 0.5500 0.9687 0.6741 0.070 Uiso 1 1 calc GR . . . .
H5C H 0.4611 1.0052 0.6255 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.4308(3) 0.7739(4) 0.7182(3) 0.0436(10) Uani 1 1 d . . . . .
H6A H 0.3821 0.8198 0.7350 0.065 Uiso 1 1 calc GR . . . .
H6B H 0.4759 0.7767 0.7661 0.065 Uiso 1 1 calc GR . . . .
H6C H 0.4094 0.7022 0.7121 0.065 Uiso 1 1 calc GR . . . .
C7 C 0.5900(3) 0.7445(5) 0.5995(3) 0.0481(11) Uani 1 1 d . . . . .
H7A H 0.5786 0.6693 0.5970 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.6240 0.7607 0.6548 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.6231 0.7656 0.5449 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.2259(3) 0.9065(4) 0.4253(4) 0.0556(13) Uani 1 1 d . . . . .
H8A H 0.2357 0.9818 0.4210 0.083 Uiso 1 1 calc GR . . . .
H8B H 0.1635 0.8929 0.4354 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.2447 0.8729 0.3681 0.083 Uiso 1 1 calc GR . . . .
C9 C 0.2786(3) 0.9586(4) 0.6169(4) 0.0508(12) Uani 1 1 d . . . . .
H9A H 0.3160 0.9435 0.6699 0.076 Uiso 1 1 calc GR . . . .
H9B H 0.2173 0.9614 0.6367 0.076 Uiso 1 1 calc GR . . . .
H9C H 0.2953 1.0259 0.5902 0.076 Uiso 1 1 calc GR . . . .
C10 C 0.2299(3) 0.7321(3) 0.5760(3) 0.0382(9) Uani 1 1 d . . . . .
H10A H 0.2498 0.7185 0.6397 0.046 Uiso 1 1 calc R . . . .
H10B H 0.1664 0.7475 0.5778 0.046 Uiso 1 1 calc R . . . .
C11 C 0.1905(3) 0.6443(4) 0.4304(4) 0.0438(10) Uani 1 1 d . . . . .
H11A H 0.1293 0.6563 0.4478 0.066 Uiso 1 1 calc GR . . . .
H11B H 0.1949 0.5795 0.3950 0.066 Uiso 1 1 calc GR . . . .
H11C H 0.2114 0.7027 0.3929 0.066 Uiso 1 1 calc GR . . . .
C12 C 0.2224(3) 0.5368(4) 0.5683(3) 0.0417(9) Uani 1 1 d . . . . .
H12A H 0.1579 0.5329 0.5750 0.050 Uiso 1 1 calc R . . . .
H12B H 0.2482 0.5396 0.6307 0.050 Uiso 1 1 calc R . . . .
C13 C 0.2553(3) 0.4387(3) 0.5186(3) 0.0410(9) Uani 1 1 d . . . . .
H13A H 0.2465 0.3774 0.5590 0.049 Uiso 1 1 calc R . . . .
H13B H 0.2201 0.4279 0.4623 0.049 Uiso 1 1 calc R . . . .
C14 C 0.3688(4) 0.3886(3) 0.4013(3) 0.0424(10) Uani 1 1 d . . . . .
H14 H 0.4338 0.3832 0.3945 0.051 Uiso 1 1 calc R . . . .
C15 C 0.3350(4) 0.4528(4) 0.3175(3) 0.0516(12) Uani 1 1 d . . . . .
H15A H 0.2709 0.4551 0.3185 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.3547 0.4198 0.2604 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.3582 0.5240 0.3208 0.077 Uiso 1 1 calc GR . . . .
C16 C 0.3318(7) 0.2756(5) 0.3930(6) 0.100(3) Uani 1 1 d . . . . .
H16A H 0.3586 0.2313 0.4401 0.149 Uiso 1 1 calc GR . . . .
H16B H 0.3453 0.2477 0.3320 0.149 Uiso 1 1 calc GR . . . .
H16C H 0.2681 0.2769 0.4018 0.149 Uiso 1 1 calc GR . . . .
Si1 Si 0.4512(3) 0.8580(2) 0.3911(3) 0.0173(9) Uani 0.572(15) 1 d . . P A 1
C1 C 0.3976(7) 0.7941(12) 0.2835(9) 0.028(2) Uani 0.572(15) 1 d . U P A 1
H1A H 0.4166 0.7213 0.2788 0.042 Uiso 0.572(15) 1 calc GR . P A 1
H1B H 0.4156 0.8321 0.2282 0.042 Uiso 0.572(15) 1 calc GR . P A 1
H1C H 0.3337 0.7968 0.2894 0.042 Uiso 0.572(15) 1 calc GR . P A 1
C2 C 0.5817(14) 0.8418(15) 0.3774(19) 0.040(3) Uani 0.572(15) 1 d . U P A 1
H2A H 0.6111 0.8720 0.4310 0.060 Uiso 0.572(15) 1 calc GR . P A 1
H2B H 0.6012 0.8780 0.3217 0.060 Uiso 0.572(15) 1 calc GR . P A 1
H2C H 0.5964 0.7676 0.3727 0.060 Uiso 0.572(15) 1 calc GR U P A 1
C3 C 0.4197(10) 1.0047(19) 0.3842(16) 0.042(3) Uani 0.572(15) 1 d . U P A 1
H3A H 0.3587 1.0112 0.3640 0.063 Uiso 0.572(15) 1 calc GR . P A 1
H3B H 0.4581 1.0401 0.3402 0.063 Uiso 0.572(15) 1 calc GR . P A 1
H3C H 0.4263 1.0367 0.4449 0.063 Uiso 0.572(15) 1 calc GR . P A 1
C17 C 0.4116(18) 0.3995(11) 0.5754(11) 0.043(3) Uani 0.572(15) 1 d D U P A 1
H17 H 0.4674 0.3731 0.5478 0.052 Uiso 0.572(15) 1 calc R . P A 1
C18 C 0.3682(10) 0.3072(9) 0.6291(9) 0.071(3) Uani 0.572(15) 1 d D U P A 1
H18A H 0.3182 0.3334 0.6644 0.107 Uiso 0.572(15) 1 calc GR . P A 1
H18B H 0.4112 0.2764 0.6711 0.107 Uiso 0.572(15) 1 calc GR . P A 1
H18C H 0.3482 0.2541 0.5854 0.107 Uiso 0.572(15) 1 calc GR . P A 1
C19 C 0.4353(12) 0.4862(12) 0.6452(10) 0.051(3) Uani 0.572(15) 1 d D U P A 1
H19A H 0.4740 0.5373 0.6157 0.077 Uiso 0.572(15) 1 calc GR . P A 1
H19B H 0.4652 0.4553 0.6981 0.077 Uiso 0.572(15) 1 calc GR . P A 1
H19C H 0.3817 0.5211 0.6658 0.077 Uiso 0.572(15) 1 calc GR . P A 1
Si1A Si 0.4592(7) 0.8518(7) 0.3909(6) 0.063(3) Uani 0.428(15) 1 d . . P A 2
C1A C 0.4218(15) 0.788(2) 0.2813(19) 0.048(3) Uani 0.428(15) 1 d . U P A 2
H1AA H 0.4442 0.7168 0.2786 0.072 Uiso 0.428(15) 1 calc GR U P A 2
H1AB H 0.4441 0.8280 0.2287 0.072 Uiso 0.428(15) 1 calc GR . P A 2
H1AC H 0.3577 0.7871 0.2795 0.072 Uiso 0.428(15) 1 calc GR . P A 2
C2A C 0.570(2) 0.856(2) 0.373(3) 0.045(3) Uani 0.428(15) 1 d . U P A 2
H2AA H 0.5983 0.8959 0.4217 0.067 Uiso 0.428(15) 1 calc GR . P A 2
H2AB H 0.5822 0.8890 0.3132 0.067 Uiso 0.428(15) 1 calc GR . P A 2
H2AC H 0.5937 0.7846 0.3722 0.067 Uiso 0.428(15) 1 calc GR U P A 2
C3A C 0.4450(14) 1.006(2) 0.380(2) 0.040(3) Uani 0.428(15) 1 d . U P A 2
H3AA H 0.3872 1.0265 0.4027 0.059 Uiso 0.428(15) 1 calc GR . P A 2
H3AB H 0.4502 1.0264 0.3148 0.059 Uiso 0.428(15) 1 calc GR . P A 2
H3AC H 0.4905 1.0413 0.4155 0.059 Uiso 0.428(15) 1 calc GR U P A 2
C17A C 0.417(3) 0.4012(12) 0.5544(16) 0.044(4) Uani 0.428(15) 1 d D U P A 2
H17A H 0.4751 0.4173 0.5264 0.052 Uiso 0.428(15) 1 calc R . P A 2
C18A C 0.4171(11) 0.2803(10) 0.5754(11) 0.059(4) Uani 0.428(15) 1 d D U P A 2
H18D H 0.3577 0.2577 0.5912 0.088 Uiso 0.428(15) 1 calc GR . P A 2
H18E H 0.4566 0.2661 0.6270 0.088 Uiso 0.428(15) 1 calc GR . P A 2
H18F H 0.4373 0.2423 0.5209 0.088 Uiso 0.428(15) 1 calc GR . P A 2
C19A C 0.4152(19) 0.4581(18) 0.6484(16) 0.063(5) Uani 0.428(15) 1 d D U P A 2
H19D H 0.4032 0.5323 0.6388 0.094 Uiso 0.428(15) 1 calc GR . P A 2
H19E H 0.4720 0.4499 0.6787 0.094 Uiso 0.428(15) 1 calc GR . P A 2
H19F H 0.3692 0.4278 0.6872 0.094 Uiso 0.428(15) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Cr1 Cl1 2.3478(10) . ?
Cr1 N1 2.139(3) . ?
Cr1 N2 2.293(3) . ?
Cr1 C4 2.221(3) . ?
Si2 C4 1.865(3) . ?
Si2 C5 1.878(5) . ?
Si2 C6 1.887(4) . ?
Si2 C7 1.893(4) . ?
Si3 C4 1.872(3) . ?
Si3 C8 1.886(5) . ?
Si3 C9 1.879(5) . ?
Si3 C10 1.898(5) . ?
N1 C10 1.501(5) . ?
N1 C11 1.488(6) . ?
N1 C12 1.486(5) . ?
N2 C13 1.489(5) . ?
N2 C14 1.507(6) . ?
N2 C17 1.59(2) . ?
N2 C17A 1.43(3) . ?
C4 Si1 1.851(5) . ?
C4 Si1A 1.870(9) . ?
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 . ?
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 1.504(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14 0.9800 . ?
C14 C15 1.528(7) . ?
C14 C16 1.527(7) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
Si1 C1 1.908(13) . ?
Si1 C2 1.97(2) . ?
Si1 C3 1.90(2) . ?
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 . ?
C17 H17 0.9800 . ?
C17 C18 1.533(12) . ?
C17 C19 1.518(12) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
Si1A C1A 1.84(3) . ?
Si1A C2A 1.68(4) . ?
Si1A C3A 1.96(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C2A H2AC 0.9600 . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9600 . ?
C3A H3AC 0.9600 . ?
C17A H17A 0.9800 . ?
C17A C18A 1.548(13) . ?
C17A C19A 1.518(13) . ?
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_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 Cr1 Cl1 165.94(9) . . ?
N1 Cr1 N2 80.91(11) . . ?
N1 Cr1 C4 92.36(12) . . ?
N2 Cr1 Cl1 89.15(9) . . ?
C4 Cr1 Cl1 99.00(9) . . ?
C4 Cr1 N2 168.35(12) . . ?
C4 Si2 C5 113.3(2) . . ?
C4 Si2 C6 114.38(18) . . ?
C4 Si2 C7 114.81(17) . . ?
C5 Si2 C6 106.7(2) . . ?
C5 Si2 C7 104.1(2) . . ?
C6 Si2 C7 102.4(2) . . ?
C4 Si3 C8 117.2(2) . . ?
C4 Si3 C9 120.11(18) . . ?
C4 Si3 C10 103.88(16) . . ?
C8 Si3 C10 108.4(2) . . ?
C9 Si3 C8 101.5(3) . . ?
C9 Si3 C10 104.8(2) . . ?
C10 N1 Cr1 110.4(2) . . ?
C11 N1 Cr1 110.7(3) . . ?
C11 N1 C10 108.4(3) . . ?
C12 N1 Cr1 106.9(2) . . ?
C12 N1 C10 110.7(3) . . ?
C12 N1 C11 109.7(3) . . ?
C13 N2 Cr1 106.5(2) . . ?
C13 N2 C14 110.7(3) . . ?
C13 N2 C17 109.8(8) . . ?
C14 N2 Cr1 111.3(2) . . ?
C14 N2 C17 111.8(7) . . ?
C17 N2 Cr1 106.5(5) . . ?
C17A N2 Cr1 105.9(9) . . ?
C17A N2 C13 118.9(13) . . ?
C17A N2 C14 103.4(10) . . ?
Si2 C4 Cr1 108.95(15) . . ?
Si2 C4 Si3 108.80(15) . . ?
Si2 C4 Si1A 110.5(3) . . ?
Si3 C4 Cr1 104.42(15) . . ?
Si1 C4 Cr1 111.11(17) . . ?
Si1 C4 Si2 112.6(2) . . ?
Si1 C4 Si3 110.60(19) . . ?
Si1A C4 Cr1 108.9(3) . . ?
Si1A C4 Si3 115.0(4) . . ?
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 . . ?
Si3 C10 H10A 109.6 . . ?
Si3 C10 H10B 109.6 . . ?
N1 C10 Si3 110.2(3) . . ?
N1 C10 H10A 109.6 . . ?
N1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
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 109.3 . . ?
N1 C12 H12B 109.3 . . ?
N1 C12 C13 111.7(3) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N2 C13 C12 112.8(3) . . ?
N2 C13 H13A 109.0 . . ?
N2 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N2 C14 H14 106.7 . . ?
N2 C14 C15 111.6(4) . . ?
N2 C14 C16 116.5(4) . . ?
C15 C14 H14 106.7 . . ?
C16 C14 H14 106.7 . . ?
C16 C14 C15 108.1(5) . . ?
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 . . ?
C4 Si1 C1 110.2(5) . . ?
C4 Si1 C2 113.6(8) . . ?
C4 Si1 C3 110.7(6) . . ?
C1 Si1 C2 107.0(8) . . ?
C3 Si1 C1 105.1(8) . . ?
C3 Si1 C2 109.8(7) . . ?
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 . . ?
N2 C17 H17 107.8 . . ?
C18 C17 N2 114.0(15) . . ?
C18 C17 H17 107.8 . . ?
C19 C17 N2 110.9(13) . . ?
C19 C17 H17 107.8 . . ?
C19 C17 C18 108.3(12) . . ?
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 . . ?
C4 Si1A C3A 112.8(9) . . ?
C1A Si1A C4 114.5(10) . . ?
C1A Si1A C3A 109.0(13) . . ?
C2A Si1A C4 123.9(13) . . ?
C2A Si1A C1A 100.4(16) . . ?
C2A Si1A C3A 93.7(12) . . ?
Si1A C1A H1AA 109.5 . . ?
Si1A C1A H1AB 109.5 . . ?
Si1A C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
Si1A C2A H2AA 109.5 . . ?
Si1A C2A H2AB 109.5 . . ?
Si1A C2A H2AC 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
Si1A C3A H3AA 109.5 . . ?
Si1A C3A H3AB 109.5 . . ?
Si1A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
N2 C17A H17A 106.1 . . ?
N2 C17A C18A 120(2) . . ?
N2 C17A C19A 111(2) . . ?
C18A C17A H17A 106.1 . . ?
C19A C17A H17A 106.1 . . ?
C19A C17A C18A 106.9(16) . . ?
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 . . ?


_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 1.304
_oxdiff_exptl_absorpt_empirical_full_min 0.827
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(3)
2 0.48(3)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_7067
_database_code_depnum_ccdc_archive 'CCDC 2125718'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C19 H47 Li N2 Si3'
_chemical_formula_sum            'C19 H47 Li N2 Si3'
_chemical_formula_weight         394.79
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si V Cl'
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'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.8100(9)
_cell_length_b                   10.4149(4)
_cell_length_c                   16.2663(9)
_cell_angle_alpha                90
_cell_angle_beta                 108.524(6)
_cell_angle_gamma                90
_cell_volume                     2539.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6618
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      30.2740
_cell_measurement_theta_min      3.1200
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.98670
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.033
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            28387
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.381
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     53.00  88.00   0.50    4.00    --   -1.70  19.00 120.00   70
  2  ω    -24.00  49.00   0.50    4.00    --   -1.70  19.00 120.00  146
  3  ω    -16.00  30.00   0.50    4.00    --   -1.70  37.00 150.00   92
  4  ω     50.00  88.00   0.50    4.00    --   -1.70  37.00 150.00   76
  5  ω      5.00  36.00   0.50    4.00    --   -1.70  37.00 -90.00   62
  6  ω     26.00  80.00   0.50    4.00    --   -1.70  37.00   0.00  108
  7  ω    -20.00   5.00   0.50    4.00    --    1.90  57.00-180.00   50
;
_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      0.0015093000
_diffrn_orient_matrix_UB_12      -0.0337029000
_diffrn_orient_matrix_UB_13      0.0383221000
_diffrn_orient_matrix_UB_21      -0.0469897000
_diffrn_orient_matrix_UB_22      -0.0072980000
_diffrn_orient_matrix_UB_23      -0.0156051000
_diffrn_orient_matrix_UB_31      0.0050146000
_diffrn_orient_matrix_UB_32      -0.0588134000
_diffrn_orient_matrix_UB_33      -0.0200358000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4750
_reflns_number_total             5804
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         5804
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0348
_refine_ls_restrained_S_all      1.040
_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)+(0.0536P)²+0.4609P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0993
_refine_special_details          
;
 ?
;
_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.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B)
2.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), C11(H11A,H11B,
 H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.85461(2) 0.82831(4) 0.49683(2) 0.02462(10) Uani 1 1 d . . . . .
Si2 Si 0.65227(2) 0.83162(3) 0.47253(2) 0.02428(10) Uani 1 1 d . . . . .
Si3 Si 0.72377(2) 0.67255(3) 0.35019(2) 0.02104(10) Uani 1 1 d . . . . .
N1 N 0.66516(7) 0.44328(10) 0.41892(7) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.79138(7) 0.40143(10) 0.59791(7) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.87552(11) 0.91337(16) 0.60419(10) 0.0412(4) Uani 1 1 d . . . . .
H1A H 0.8327 0.9811 0.5978 0.062 Uiso 1 1 calc GR . . . .
H1B H 0.9346 0.9489 0.6224 0.062 Uiso 1 1 calc GR . . . .
H1C H 0.8699 0.8533 0.6469 0.062 Uiso 1 1 calc GR . . . .
C2 C 0.86750(11) 0.96072(16) 0.42196(11) 0.0424(4) Uani 1 1 d . . . . .
H2A H 0.8646 0.9247 0.3668 0.064 Uiso 1 1 calc GR . . . .
H2B H 0.9240 1.0024 0.4469 0.064 Uiso 1 1 calc GR . . . .
H2C H 0.8204 1.0222 0.4142 0.064 Uiso 1 1 calc GR . . . .
C3 C 0.95568(9) 0.72208(16) 0.51352(10) 0.0368(4) Uani 1 1 d . . . . .
H3A H 0.9420 0.6366 0.5273 0.055 Uiso 1 1 calc GR . . . .
H3B H 1.0045 0.7553 0.5603 0.055 Uiso 1 1 calc GR . . . .
H3C H 0.9718 0.7204 0.4614 0.055 Uiso 1 1 calc GR . . . .
C4 C 0.74720(8) 0.74358(12) 0.45848(8) 0.0196(2) Uani 1 1 d . . . . .
C5 C 0.65707(13) 0.85641(18) 0.58932(11) 0.0443(4) Uani 1 1 d . . . . .
H5A H 0.6610 0.7746 0.6175 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.6041 0.9001 0.5909 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.7085 0.9071 0.6188 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.63192(12) 0.99794(15) 0.42380(12) 0.0412(4) Uani 1 1 d . . . . .
H6A H 0.6834 1.0506 0.4494 0.062 Uiso 1 1 calc GR . . . .
H6B H 0.5811 1.0352 0.4349 0.062 Uiso 1 1 calc GR . . . .
H6C H 0.6209 0.9925 0.3624 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.54223(10) 0.74583(16) 0.42550(12) 0.0401(4) Uani 1 1 d . . . . .
H7A H 0.5276 0.7411 0.3636 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.4964 0.7921 0.4400 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.5468 0.6606 0.4490 0.060 Uiso 1 1 calc GR . . . .
C8 C 0.65512(11) 0.76926(15) 0.25432(9) 0.0363(3) Uani 1 1 d . . . . .
H8A H 0.5987 0.7901 0.2615 0.054 Uiso 1 1 calc GR . . . .
H8B H 0.6454 0.7200 0.2022 0.054 Uiso 1 1 calc GR . . . .
H8C H 0.6863 0.8470 0.2504 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.82401(11) 0.62890(16) 0.31736(11) 0.0366(3) Uani 1 1 d . . . . .
H9A H 0.8574 0.7051 0.3152 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.8048 0.5891 0.2612 0.055 Uiso 1 1 calc GR . . . .
H9C H 0.8610 0.5702 0.3589 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.65265(10) 0.52065(13) 0.33881(8) 0.0274(3) Uani 1 1 d . . . . .
H10A H 0.5904 0.5455 0.3163 0.033 Uiso 1 1 calc R . . . .
H10B H 0.6649 0.4657 0.2958 0.033 Uiso 1 1 calc R . . . .
C11 C 0.58721(11) 0.35925(15) 0.40591(11) 0.0380(4) Uani 1 1 d . . . . .
H11A H 0.5343 0.4107 0.3939 0.057 Uiso 1 1 calc GR . . . .
H11B H 0.5944 0.3095 0.4574 0.057 Uiso 1 1 calc GR . . . .
H11C H 0.5820 0.3027 0.3580 0.057 Uiso 1 1 calc GR . . . .
C12 C 0.74719(10) 0.36587(14) 0.43819(9) 0.0293(3) Uani 1 1 d . . . . .
H12A H 0.7959 0.4203 0.4351 0.035 Uiso 1 1 calc R . . . .
H12B H 0.7388 0.2992 0.3947 0.035 Uiso 1 1 calc R . . . .
C13 C 0.77199(11) 0.30418(13) 0.52756(9) 0.0307(3) Uani 1 1 d . . . . .
H13A H 0.7233 0.2500 0.5308 0.037 Uiso 1 1 calc R . . . .
H13B H 0.8240 0.2502 0.5360 0.037 Uiso 1 1 calc R . . . .
C14 C 0.74531(9) 0.37919(14) 0.66432(9) 0.0261(3) Uani 1 1 d . . . . .
H14 H 0.7857 0.4110 0.7196 0.031 Uiso 1 1 calc R . . . .
C15 C 0.66147(10) 0.46148(16) 0.64296(11) 0.0363(3) Uani 1 1 d . . . . .
H15A H 0.6773 0.5503 0.6421 0.054 Uiso 1 1 calc GR . . . .
H15B H 0.6327 0.4484 0.6862 0.054 Uiso 1 1 calc GR . . . .
H15C H 0.6215 0.4376 0.5871 0.054 Uiso 1 1 calc GR . . . .
C16 C 0.72420(11) 0.23921(15) 0.67956(11) 0.0398(4) Uani 1 1 d . . . . .
H16A H 0.6760 0.2092 0.6309 0.060 Uiso 1 1 calc GR . . . .
H16B H 0.7074 0.2337 0.7312 0.060 Uiso 1 1 calc GR . . . .
H16C H 0.7760 0.1871 0.6861 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.88940(9) 0.41981(14) 0.63801(9) 0.0284(3) Uani 1 1 d . . . . .
H17 H 0.9143 0.4280 0.5902 0.034 Uiso 1 1 calc R . . . .
C18 C 0.90937(11) 0.54525(16) 0.68862(11) 0.0402(4) Uani 1 1 d . . . . .
H18A H 0.8759 0.6136 0.6534 0.060 Uiso 1 1 calc GR . . . .
H18B H 0.9720 0.5638 0.7040 0.060 Uiso 1 1 calc GR . . . .
H18C H 0.8928 0.5374 0.7403 0.060 Uiso 1 1 calc GR . . . .
C19 C 0.93850(10) 0.30798(17) 0.69451(11) 0.0408(4) Uani 1 1 d . . . . .
H19A H 0.9181 0.2991 0.7439 0.061 Uiso 1 1 calc GR . . . .
H19B H 1.0015 0.3247 0.7138 0.061 Uiso 1 1 calc GR . . . .
H19C H 0.9267 0.2301 0.6612 0.061 Uiso 1 1 calc GR . . . .
Li1 Li 0.73159(15) 0.5641(2) 0.52008(14) 0.0247(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 C1 1.8914(16) . ?
Si1 C2 1.8932(16) . ?
Si1 C3 1.8908(16) . ?
Si1 C4 1.8381(13) . ?
Si2 C4 1.8339(13) . ?
Si2 C5 1.8948(17) . ?
Si2 C6 1.8896(16) . ?
Si2 C7 1.8880(16) . ?
Si3 C4 1.8365(13) . ?
Si3 C8 1.8838(15) . ?
Si3 C9 1.8817(15) . ?
Si3 C10 1.9156(14) . ?
N1 C10 1.4909(17) . ?
N1 C11 1.4709(17) . ?
N1 C12 1.4738(18) . ?
N1 Li1 2.073(2) . ?
N2 C13 1.4854(17) . ?
N2 C14 1.5003(17) . ?
N2 C17 1.4903(16) . ?
N2 Li1 2.146(2) . ?
C4 Li1 2.172(3) . ?
C12 C13 1.5224(19) . ?
C14 C15 1.523(2) . ?
C14 C16 1.533(2) . ?
C17 C18 1.523(2) . ?
C17 C19 1.533(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
C1 Si1 C2 103.29(8) . . ?
C3 Si1 C1 104.46(8) . . ?
C3 Si1 C2 105.06(8) . . ?
C4 Si1 C1 114.19(7) . . ?
C4 Si1 C2 114.08(7) . . ?
C4 Si1 C3 114.54(7) . . ?
C4 Si2 C5 114.80(7) . . ?
C4 Si2 C6 116.30(7) . . ?
C4 Si2 C7 113.46(7) . . ?
C6 Si2 C5 104.06(8) . . ?
C7 Si2 C5 102.06(8) . . ?
C7 Si2 C6 104.58(8) . . ?
C4 Si3 C8 117.79(7) . . ?
C4 Si3 C9 115.98(7) . . ?
C4 Si3 C10 111.02(6) . . ?
C8 Si3 C10 101.27(7) . . ?
C9 Si3 C8 102.12(7) . . ?
C9 Si3 C10 107.13(7) . . ?
C10 N1 Li1 105.00(10) . . ?
C11 N1 C10 108.86(11) . . ?
C11 N1 C12 110.21(11) . . ?
C11 N1 Li1 131.73(11) . . ?
C12 N1 C10 110.18(11) . . ?
C12 N1 Li1 88.49(10) . . ?
C13 N2 C14 114.89(11) . . ?
C13 N2 C17 110.86(11) . . ?
C13 N2 Li1 98.01(9) . . ?
C14 N2 Li1 108.84(10) . . ?
C17 N2 C14 112.33(10) . . ?
C17 N2 Li1 111.02(10) . . ?
Si1 C4 Li1 119.00(9) . . ?
Si2 C4 Si1 114.97(7) . . ?
Si2 C4 Si3 113.41(7) . . ?
Si2 C4 Li1 98.94(8) . . ?
Si3 C4 Si1 113.70(6) . . ?
Si3 C4 Li1 94.48(8) . . ?
N1 C10 Si3 116.82(9) . . ?
N1 C12 C13 112.09(12) . . ?
N2 C13 C12 112.05(11) . . ?
N2 C14 C15 109.59(11) . . ?
N2 C14 C16 116.33(12) . . ?
C15 C14 C16 110.71(12) . . ?
N2 C17 C18 110.79(12) . . ?
N2 C17 C19 115.01(12) . . ?
C18 C17 C19 110.43(13) . . ?
N1 Li1 N2 90.35(9) . . ?
N1 Li1 C4 105.04(10) . . ?
N2 Li1 C4 149.13(12) . . ?


_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 1.082
_oxdiff_exptl_absorpt_empirical_full_min 0.930
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6110
_database_code_depnum_ccdc_archive 'CCDC 2125717'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C21 H43 Li N2 O Si3'
_chemical_formula_sum            'C21 H43 Li N2 O Si3'
_chemical_formula_weight         430.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Si N Li'
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'
Li Li -0.0003 0.0001 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.1787(2)
_cell_length_b                   16.4316(4)
_cell_length_c                   31.9451(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5342.9(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    20920
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      29.1980
_cell_measurement_theta_min      2.4300
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.963
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.47277
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            70677
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.373
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_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    -93.00  26.00   0.50    2.00    --  -12.90 -82.00  60.00  238
  2  ω    -80.00  -2.00   0.50    2.00    --  -12.90 -77.00 -30.00  156
  3  ω   -102.00  -5.00   0.50    2.00    --  -12.90 -82.00   0.00  194
  4  ω    -83.00  -3.00   0.50    2.00    --  -12.90 -57.00  90.00  160
  5  ω    -80.00 -30.00   0.50    2.00    --  -12.90 -57.00-180.00  100
  6  ω    -27.00  52.00   0.50    2.00    --   12.90 -77.00-120.00  158
  7  ω    -65.00 -38.00   0.50    2.00    --   12.90 -77.00-120.00   54
  8  ω    -34.00  26.00   0.50    2.00    --   12.90 -77.00 -90.00  120
;
_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      0.0112179000
_diffrn_orient_matrix_UB_12      -0.0238401000
_diffrn_orient_matrix_UB_13      -0.0181594000
_diffrn_orient_matrix_UB_21      0.0206167000
_diffrn_orient_matrix_UB_22      -0.0329661000
_diffrn_orient_matrix_UB_23      0.0127389000
_diffrn_orient_matrix_UB_31      -0.0656040000
_diffrn_orient_matrix_UB_32      -0.0144681000
_diffrn_orient_matrix_UB_33      0.0008944000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4943
_reflns_number_total             6106
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.511
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         6106
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.023
_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)+(0.0586P)²+2.3369P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          
;
 ?
;
_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.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17)
2.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), C11(H11A,H11B,
 H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.28987(4) 0.72756(3) 0.58214(2) 0.03207(12) Uani 1 1 d . . . . .
Si2 Si 0.29992(5) 0.80054(3) 0.67084(2) 0.04310(15) Uani 1 1 d . . . . .
Si3 Si 0.50497(4) 0.85087(3) 0.60415(2) 0.03260(12) Uani 1 1 d . . . . .
O1 O 0.57334(12) 0.62770(8) 0.69246(4) 0.0421(3) Uani 1 1 d . . . . .
N1 N 0.71949(12) 0.74135(9) 0.61879(4) 0.0327(3) Uani 1 1 d . . . . .
N2 N 0.61342(13) 0.59125(9) 0.59722(4) 0.0356(3) Uani 1 1 d . . . . .
C1 C 0.2174(2) 0.62529(13) 0.59639(8) 0.0581(6) Uani 1 1 d . . . . .
H1A H 0.2800 0.5948 0.6125 0.087 Uiso 1 1 calc GR . . . .
H1B H 0.1964 0.5959 0.5713 0.087 Uiso 1 1 calc GR . . . .
H1C H 0.1390 0.6332 0.6126 0.087 Uiso 1 1 calc GR . . . .
C2 C 0.3811(2) 0.70469(12) 0.53193(5) 0.0455(4) Uani 1 1 d . . . . .
H2A H 0.4206 0.7537 0.5215 0.068 Uiso 1 1 calc GR . . . .
H2B H 0.3208 0.6837 0.5115 0.068 Uiso 1 1 calc GR . . . .
H2C H 0.4483 0.6651 0.5373 0.068 Uiso 1 1 calc GR . . . .
C3 C 0.14436(19) 0.79061(14) 0.56448(7) 0.0544(5) Uani 1 1 d . . . . .
H3A H 0.0877 0.8008 0.5879 0.082 Uiso 1 1 calc GR . . . .
H3B H 0.0967 0.7616 0.5433 0.082 Uiso 1 1 calc GR . . . .
H3C H 0.1749 0.8414 0.5533 0.082 Uiso 1 1 calc GR . . . .
C4 C 0.38903(15) 0.77494(9) 0.62313(4) 0.0279(3) Uani 1 1 d . . . . .
C5 C 0.4081(3) 0.80931(14) 0.71877(6) 0.0662(7) Uani 1 1 d . . . . .
H5A H 0.4663 0.7634 0.7200 0.099 Uiso 1 1 calc GR . . . .
H5B H 0.3542 0.8104 0.7434 0.099 Uiso 1 1 calc GR . . . .
H5C H 0.4586 0.8585 0.7172 0.099 Uiso 1 1 calc GR . . . .
C6 C 0.2054(3) 0.89997(16) 0.66890(8) 0.0836(9) Uani 1 1 d . . . . .
H6A H 0.2659 0.9445 0.6661 0.125 Uiso 1 1 calc GR . . . .
H6B H 0.1556 0.9063 0.6942 0.125 Uiso 1 1 calc GR . . . .
H6C H 0.1468 0.8995 0.6454 0.125 Uiso 1 1 calc GR . . . .
C7 C 0.1697(2) 0.72464(17) 0.68615(7) 0.0676(7) Uani 1 1 d . . . . .
H7A H 0.0998 0.7258 0.6660 0.101 Uiso 1 1 calc GR . . . .
H7B H 0.1355 0.7384 0.7133 0.101 Uiso 1 1 calc GR . . . .
H7C H 0.2073 0.6711 0.6870 0.101 Uiso 1 1 calc GR . . . .
C8 C 0.5523(2) 0.93557(12) 0.64143(8) 0.0600(6) Uani 1 1 d . . . . .
H8A H 0.4804 0.9729 0.6442 0.090 Uiso 1 1 calc GR . . . .
H8B H 0.6277 0.9638 0.6307 0.090 Uiso 1 1 calc GR . . . .
H8C H 0.5730 0.9129 0.6683 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.4573(2) 0.91095(12) 0.55596(7) 0.0551(5) Uani 1 1 d . . . . .
H9A H 0.4544 0.8753 0.5322 0.083 Uiso 1 1 calc GR . . . .
H9B H 0.5210 0.9530 0.5511 0.083 Uiso 1 1 calc GR . . . .
H9C H 0.3724 0.9350 0.5601 0.083 Uiso 1 1 calc GR . . . .
C10 C 0.66233(17) 0.79749(11) 0.58702(5) 0.0355(4) Uani 1 1 d . . . . .
H10A H 0.730(2) 0.8346(13) 0.5770(6) 0.052(6) Uiso 1 1 d . . . . .
H10B H 0.6352(18) 0.7655(12) 0.5630(6) 0.038(5) Uiso 1 1 d . . . . .
C11 C 0.79465(18) 0.78716(13) 0.64994(7) 0.0496(5) Uani 1 1 d . . . . .
H11A H 0.8632 0.8172 0.6362 0.074 Uiso 1 1 calc GR . . . .
H11B H 0.8327 0.7501 0.6698 0.074 Uiso 1 1 calc GR . . . .
H11C H 0.7373 0.8243 0.6643 0.074 Uiso 1 1 calc GR . . . .
C12 C 0.80342(16) 0.68020(12) 0.59864(6) 0.0402(4) Uani 1 1 d . . . . .
H12A H 0.8619 0.6569 0.6194 0.048 Uiso 1 1 calc R . . . .
H12B H 0.8571 0.7066 0.5775 0.048 Uiso 1 1 calc R . . . .
C13 C 0.72574(16) 0.61300(10) 0.57846(5) 0.0336(4) Uani 1 1 d . . . . .
C14 C 0.7724(2) 0.57232(13) 0.54357(6) 0.0473(5) Uani 1 1 d . . . . .
H14 H 0.8493 0.5895 0.5306 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7048(2) 0.50667(13) 0.52818(6) 0.0540(5) Uani 1 1 d . . . . .
H15 H 0.7352 0.4791 0.5047 0.065 Uiso 1 1 calc R . . . .
C16 C 0.5919(2) 0.48208(11) 0.54790(6) 0.0477(5) Uani 1 1 d . . . . .
H16 H 0.5453 0.4369 0.5385 0.057 Uiso 1 1 calc R . . . .
C17 C 0.54943(18) 0.52623(11) 0.58197(6) 0.0420(4) Uani 1 1 d . . . . .
H17 H 0.4722 0.5101 0.5951 0.050 Uiso 1 1 calc R . . . .
C18 C 0.4704(2) 0.58791(15) 0.71437(9) 0.0676(7) Uani 1 1 d . . . . .
H18A H 0.4146 0.5587 0.6949 0.081 Uiso 1 1 calc R . . . .
H18B H 0.4171 0.6275 0.7292 0.081 Uiso 1 1 calc R . . . .
C19 C 0.5308(2) 0.53040(16) 0.74445(8) 0.0705(7) Uani 1 1 d . . . . .
H19A H 0.5441 0.5557 0.7716 0.085 Uiso 1 1 calc R . . . .
H19B H 0.4773 0.4820 0.7479 0.085 Uiso 1 1 calc R . . . .
C20 C 0.6574(3) 0.51118(19) 0.72398(11) 0.0976(11) Uani 1 1 d . . . . .
H20A H 0.6471 0.4674 0.7039 0.117 Uiso 1 1 calc R . . . .
H20B H 0.7229 0.4955 0.7445 0.117 Uiso 1 1 calc R . . . .
C21 C 0.6953(2) 0.58926(16) 0.70251(8) 0.0649(7) Uani 1 1 d . . . . .
H21A H 0.7473 0.6233 0.7210 0.078 Uiso 1 1 calc R . . . .
H21B H 0.7457 0.5783 0.6774 0.078 Uiso 1 1 calc R . . . .
Li1 Li 0.5459(3) 0.68308(16) 0.63863(8) 0.0315(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 C1 1.891(2) . ?
Si1 C2 1.8912(18) . ?
Si1 C3 1.893(2) . ?
Si1 C4 1.8275(16) . ?
Si2 C4 1.8228(15) . ?
Si2 C5 1.891(2) . ?
Si2 C6 1.897(2) . ?
Si2 C7 1.885(3) . ?
Si3 C4 1.8212(16) . ?
Si3 C8 1.894(2) . ?
Si3 C9 1.8918(19) . ?
Si3 C10 1.9064(19) . ?
O1 C18 1.419(2) . ?
O1 C21 1.430(2) . ?
O1 Li1 1.966(3) . ?
N1 C10 1.490(2) . ?
N1 C11 1.464(2) . ?
N1 C12 1.468(2) . ?
N1 Li1 2.107(3) . ?
N2 C13 1.339(2) . ?
N2 C17 1.343(2) . ?
N2 Li1 2.121(3) . ?
C4 Li1 2.252(3) . ?
C12 C13 1.503(3) . ?
C13 C14 1.384(2) . ?
C14 C15 1.370(3) . ?
C15 C16 1.372(3) . ?
C16 C17 1.377(3) . ?
C18 C19 1.481(3) . ?
C19 C20 1.479(4) . ?
C20 C21 1.505(3) . ?

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
C1 Si1 C2 102.66(10) . . ?
C1 Si1 C3 104.65(10) . . ?
C2 Si1 C3 103.90(9) . . ?
C4 Si1 C1 114.93(9) . . ?
C4 Si1 C2 114.91(8) . . ?
C4 Si1 C3 114.36(9) . . ?
C4 Si2 C5 113.88(10) . . ?
C4 Si2 C6 115.07(10) . . ?
C4 Si2 C7 114.48(9) . . ?
C5 Si2 C6 104.83(12) . . ?
C7 Si2 C5 104.46(11) . . ?
C7 Si2 C6 102.81(13) . . ?
C4 Si3 C8 117.32(10) . . ?
C4 Si3 C9 117.54(8) . . ?
C4 Si3 C10 108.96(7) . . ?
C8 Si3 C10 107.74(9) . . ?
C9 Si3 C8 101.15(10) . . ?
C9 Si3 C10 102.82(9) . . ?
C18 O1 C21 109.08(15) . . ?
C18 O1 Li1 122.67(14) . . ?
C21 O1 Li1 121.62(14) . . ?
C10 N1 Li1 99.14(11) . . ?
C11 N1 C10 110.42(14) . . ?
C11 N1 C12 110.25(14) . . ?
C11 N1 Li1 117.86(14) . . ?
C12 N1 C10 110.64(14) . . ?
C12 N1 Li1 107.99(13) . . ?
C13 N2 C17 117.65(15) . . ?
C13 N2 Li1 111.45(13) . . ?
C17 N2 Li1 129.43(14) . . ?
Si1 C4 Li1 105.28(10) . . ?
Si2 C4 Si1 115.00(9) . . ?
Si2 C4 Li1 108.88(9) . . ?
Si3 C4 Si1 114.28(8) . . ?
Si3 C4 Si2 116.28(8) . . ?
Si3 C4 Li1 94.18(9) . . ?
N1 C10 Si3 114.67(11) . . ?
N1 C12 C13 112.63(13) . . ?
N2 C13 C12 116.94(14) . . ?
N2 C13 C14 121.62(17) . . ?
C14 C13 C12 121.32(16) . . ?
C15 C14 C13 119.81(18) . . ?
C14 C15 C16 119.18(18) . . ?
C15 C16 C17 118.07(19) . . ?
N2 C17 C16 123.62(18) . . ?
O1 C18 C19 107.92(18) . . ?
C20 C19 C18 102.2(2) . . ?
C19 C20 C21 104.1(2) . . ?
O1 C21 C20 104.82(18) . . ?
O1 Li1 N1 110.76(13) . . ?
O1 Li1 N2 99.80(12) . . ?
O1 Li1 C4 127.10(14) . . ?
N1 Li1 N2 82.19(11) . . ?
N1 Li1 C4 102.93(12) . . ?
N2 Li1 C4 124.70(13) . . ?


_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 1.807
_oxdiff_exptl_absorpt_empirical_full_min 0.663
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6212
_database_code_depnum_ccdc_archive 'CCDC 2125715'
loop_
_audit_author_name
_audit_author_address
'Zhu-Bao Yin'
;Peking University
China
;
_audit_update_record             
;
2021-12-02 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2021-12-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C20 H52 Li S Si6, C12 H32 Li N4'
_chemical_formula_sum            'C32 H84 Li2 N4 S Si6'
_chemical_formula_weight         739.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H S N Si Li'
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'
Li Li -0.0003 0.0001 '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'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4284(2)
_cell_length_b                   17.4514(4)
_cell_length_c                   29.3718(6)
_cell_angle_alpha                90
_cell_angle_beta                 92.695(2)
_cell_angle_gamma                90
_cell_volume                     4827.45(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27888
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.5220
_cell_measurement_theta_min      2.3030
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
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    1.017
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            99372
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.302
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00  -4.00   0.50    2.00    --   -5.80 -37.00-120.00  180
  2  ω    -31.00  -5.00   0.50    2.00    --   -5.80 -57.00-120.00   52
  3  ω     20.00  46.00   0.50    2.00    --   -5.80  66.00  95.34   52
  4  ω    -37.00  14.00   0.50    2.00    --   -5.80 -57.00  30.00  102
  5  ω    -95.00   1.00   0.50    2.00    --   -5.80 -57.00 150.00  192
  6  ω    -18.00   8.00   0.50    2.00    --   -5.80  37.00 120.00   52
  7  ω    -83.00  35.00   0.50    2.00    --    6.10 -37.00-180.00  236
  8  ω    -77.00   1.00   0.50    2.00    --    6.10 -19.00-120.00  156
  9  ω     38.00  63.00   0.50    2.00    --    6.10  57.00 120.00   50
 10  ω    -28.00  74.00   0.50    2.00    --    6.10  77.00   0.00  204
;
_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      0.0175327000
_diffrn_orient_matrix_UB_12      0.0353241000
_diffrn_orient_matrix_UB_13      0.0107877000
_diffrn_orient_matrix_UB_21      -0.0598128000
_diffrn_orient_matrix_UB_22      0.0174119000
_diffrn_orient_matrix_UB_23      -0.0113008000
_diffrn_orient_matrix_UB_31      -0.0422821000
_diffrn_orient_matrix_UB_32      -0.0099959000
_diffrn_orient_matrix_UB_33      0.0184572000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9497
_reflns_number_total             11070
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         11070
_refine_ls_number_restraints     482
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0410P)²+1.6742P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0961
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C23A-C24A = C24-C23
 1.54 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N3 \\sim N4 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim
Li2 \\sim N1 \\sim C22 \\sim C23 \\sim C24 \\sim N2A \\sim C21A \\sim C23A
\\sim C24A \\sim C25A \\sim C26A: within 3A with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C32) \\sim Ueq,
Uanis(C28) \\sim Ueq, Uanis(Li2) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(N2A) \\sim Ueq, Uanis(C21A) \\sim Ueq,
Uanis(C26A) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C24A)
\\sim Ueq, Uanis(C23A) \\sim Ueq: with sigma of 0.1 and sigma for terminal
atoms of 0.2
4. Others
 Sof(S1A)=Sof(Si4A)=Sof(Si6A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(C10A)=
 Sof(H10C)=Sof(H10D)=Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12D)=
 Sof(H12E)=Sof(H12F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=Sof(H13F)=Sof(C18A)=
 Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19A)=Sof(H19D)=Sof(H19E)=Sof(H19F)=
 Sof(C20A)=Sof(H20D)=Sof(H20E)=Sof(H20F)=Sof(Li1A)=1-FVAR(1)
 Sof(S1)=Sof(Si4)=Sof(Si6)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C10)=
 Sof(H10A)=Sof(H10B)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=
 Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(H20C)=Sof(Li1)=FVAR(1)
 Sof(N1A)=Sof(N2A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22A)=Sof(H22D)=
 Sof(H22E)=Sof(H22F)=Sof(C23A)=Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24C)=
 Sof(H24D)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C26A)=Sof(H26D)=
 Sof(H26E)=Sof(H26F)=1-FVAR(2)
 Sof(N1)=Sof(N2)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22)=Sof(H22A)=
 Sof(H22B)=Sof(H22C)=Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24A)=Sof(H24B)=
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C10A(H10C,H10D), C11A(H11C,H11D), C29(H29A,
 H29B), C30(H30A,H30B), C23(H23A,H23B), C24(H24A,H24B), C23A(H23C,H23D),
 C24A(H24C,H24D)
5.b Idealised Me refined as rotating group:
 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), C17(H17A,H17B,H17C), C1(H1A,H1B,H1C), C12(H12A,H12B,H12C), C13(H13A,
 H13B,H13C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C),
 C1A(H1AA,H1AB,H1AC), C12A(H12D,H12E,H12F), C13A(H13D,H13E,H13F), C18A(H18D,
 H18E,H18F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C21(H21A,H21B,
 H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C),
 C21A(H21D,H21E,H21F), C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F), C26A(H26D,
 H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.27342(4) 0.90006(2) 0.66037(2) 0.02631(8) Uani 1 1 d . . . . .
Si2 Si 0.49173(4) 0.86289(2) 0.58920(2) 0.02621(8) Uani 1 1 d . . . . .
Si3 Si 0.18129(4) 0.89912(2) 0.55952(2) 0.02590(8) Uani 1 1 d . . . . .
Si5 Si 0.31184(4) 0.55987(2) 0.57811(2) 0.03879(11) Uani 1 1 d . . . . .
C2 C 0.34370(18) 1.00059(9) 0.67132(6) 0.0448(4) Uani 1 1 d . . . . .
H2A H 0.4453 1.0004 0.6703 0.067 Uiso 1 1 calc GR . . . .
H2B H 0.3169 1.0176 0.7008 0.067 Uiso 1 1 calc GR . . . .
H2C H 0.3045 1.0346 0.6483 0.067 Uiso 1 1 calc GR . . . .
C3 C 0.08032(15) 0.90610(9) 0.67418(5) 0.0371(3) Uani 1 1 d . . . . .
H3A H 0.0319 0.9409 0.6534 0.056 Uiso 1 1 calc GR . . . .
H3B H 0.0729 0.9242 0.7048 0.056 Uiso 1 1 calc GR . . . .
H3C H 0.0378 0.8562 0.6713 0.056 Uiso 1 1 calc GR . . . .
C4 C 0.30419(13) 0.86076(7) 0.60425(4) 0.0228(2) Uani 1 1 d . . . . .
C5 C 0.54941(18) 0.95361(10) 0.56044(6) 0.0454(4) Uani 1 1 d . . . . .
H5A H 0.4988 0.9587 0.5315 0.068 Uiso 1 1 calc GR . . . .
H5B H 0.6495 0.9514 0.5560 0.068 Uiso 1 1 calc GR . . . .
H5C H 0.5292 0.9969 0.5792 0.068 Uiso 1 1 calc GR . . . .
C6 C 0.62468(15) 0.85320(10) 0.63888(5) 0.0392(3) Uani 1 1 d . . . . .
H6A H 0.6122 0.8945 0.6599 0.059 Uiso 1 1 calc GR . . . .
H6B H 0.7191 0.8550 0.6280 0.059 Uiso 1 1 calc GR . . . .
H6C H 0.6104 0.8052 0.6540 0.059 Uiso 1 1 calc GR . . . .
C7 C 0.54077(18) 0.78278(10) 0.54994(6) 0.0478(4) Uani 1 1 d . . . . .
H7A H 0.5265 0.7344 0.5646 0.072 Uiso 1 1 calc GR . . . .
H7B H 0.6387 0.7877 0.5428 0.072 Uiso 1 1 calc GR . . . .
H7C H 0.4821 0.7854 0.5224 0.072 Uiso 1 1 calc GR . . . .
C8 C 0.22700(17) 0.87141(9) 0.49994(5) 0.0390(3) Uani 1 1 d . . . . .
H8A H 0.3171 0.8932 0.4932 0.059 Uiso 1 1 calc GR . . . .
H8B H 0.1552 0.8903 0.4786 0.059 Uiso 1 1 calc GR . . . .
H8C H 0.2320 0.8166 0.4977 0.059 Uiso 1 1 calc GR . . . .
C9 C 0.1629(2) 1.00693(9) 0.55741(6) 0.0524(4) Uani 1 1 d . . . . .
H9A H 0.1279 1.0250 0.5856 0.079 Uiso 1 1 calc GR . . . .
H9B H 0.0976 1.0210 0.5328 0.079 Uiso 1 1 calc GR . . . .
H9C H 0.2539 1.0296 0.5528 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.19643(15) 0.61342(8) 0.61494(5) 0.0305(3) Uani 1 1 d . . . . .
C15 C 0.5061(2) 0.56103(17) 0.59682(10) 0.0915(9) Uani 1 1 d . . . . .
H15A H 0.5329 0.6118 0.6063 0.137 Uiso 1 1 calc GR . . . .
H15B H 0.5619 0.5457 0.5718 0.137 Uiso 1 1 calc GR . . . .
H15C H 0.5224 0.5261 0.6218 0.137 Uiso 1 1 calc GR . . . .
C16 C 0.2687(2) 0.45429(10) 0.57172(9) 0.0742(7) Uani 1 1 d . . . . .
H16A H 0.2714 0.4306 0.6012 0.111 Uiso 1 1 calc GR . . . .
H16B H 0.3372 0.4303 0.5532 0.111 Uiso 1 1 calc GR . . . .
H16C H 0.1755 0.4485 0.5575 0.111 Uiso 1 1 calc GR . . . .
C17 C 0.3104(2) 0.59677(13) 0.51781(7) 0.0638(5) Uani 1 1 d . . . . .
H17A H 0.2185 0.5883 0.5032 0.096 Uiso 1 1 calc GR . . . .
H17B H 0.3810 0.5702 0.5014 0.096 Uiso 1 1 calc GR . . . .
H17C H 0.3310 0.6506 0.5181 0.096 Uiso 1 1 calc GR . . . .
S1 S 0.00648(9) 0.75218(5) 0.55308(3) 0.0330(2) Uani 0.4135(11) 1 d . . P A 1
Si4 Si 0.0139(2) 0.60630(11) 0.60606(7) 0.0379(4) Uani 0.4135(11) 1 d . . P A 1
Si6 Si 0.27846(17) 0.60530(6) 0.67338(3) 0.0347(3) Uani 0.4135(11) 1 d . . P A
1
C1 C 0.3533(19) 0.8549(7) 0.7106(6) 0.039(3) Uani 0.4135(11) 1 d . . P A 1
H1A H 0.3253 0.8020 0.7113 0.058 Uiso 0.4135(11) 1 calc GR . P A 1
H1B H 0.3222 0.8804 0.7373 0.058 Uiso 0.4135(11) 1 calc GR . P A 1
H1C H 0.4548 0.8582 0.7098 0.058 Uiso 0.4135(11) 1 calc GR . P A 1
C10 C -0.0095(15) 0.8533(6) 0.5644(5) 0.0314(18) Uani 0.4135(11) 1 d . . P A 1
H10A H -0.0433 0.8615 0.5947 0.038 Uiso 0.4135(11) 1 calc R . P A 1
H10B H -0.0763 0.8767 0.5424 0.038 Uiso 0.4135(11) 1 calc R . P A 1
C11 C -0.0633(4) 0.7065(2) 0.60269(15) 0.0387(8) Uani 0.4135(11) 1 d . . P A 1
H11A H -0.1661 0.7042 0.5998 0.046 Uiso 0.4135(11) 1 calc R . P A 1
H11B H -0.0361 0.7352 0.6300 0.046 Uiso 0.4135(11) 1 calc R . P A 1
C12 C -0.0572(5) 0.5619(3) 0.5516(3) 0.082(2) Uani 0.4135(11) 1 d . . P A 1
H12A H -0.0117 0.5846 0.5264 0.123 Uiso 0.4135(11) 1 calc GR . P A 1
H12B H -0.1577 0.5705 0.5484 0.123 Uiso 0.4135(11) 1 calc GR . P A 1
H12C H -0.0387 0.5078 0.5523 0.123 Uiso 0.4135(11) 1 calc GR . P A 1
C13 C -0.0881(5) 0.5545(3) 0.6506(2) 0.086(2) Uani 0.4135(11) 1 d . . P A 1
H13A H -0.1803 0.5407 0.6380 0.129 Uiso 0.4135(11) 1 calc GR . P A 1
H13B H -0.0982 0.5875 0.6765 0.129 Uiso 0.4135(11) 1 calc GR . P A 1
H13C H -0.0375 0.5090 0.6601 0.129 Uiso 0.4135(11) 1 calc GR . P A 1
C18 C 0.1664(6) 0.6562(3) 0.71573(17) 0.0576(12) Uani 0.4135(11) 1 d . . P A 1
H18A H 0.1444 0.7069 0.7049 0.086 Uiso 0.4135(11) 1 calc GR . P A 1
H18B H 0.2180 0.6593 0.7446 0.086 Uiso 0.4135(11) 1 calc GR . P A 1
H18C H 0.0800 0.6281 0.7192 0.086 Uiso 0.4135(11) 1 calc GR . P A 1
C19 C 0.4589(4) 0.6525(3) 0.68233(14) 0.0518(10) Uani 0.4135(11) 1 d . . P A 1
H19A H 0.5314 0.6179 0.6731 0.078 Uiso 0.4135(11) 1 calc GR . P A 1
H19B H 0.4751 0.6650 0.7140 0.078 Uiso 0.4135(11) 1 calc GR . P A 1
H19C H 0.4616 0.6985 0.6644 0.078 Uiso 0.4135(11) 1 calc GR . P A 1
C20 C 0.3035(9) 0.5054(3) 0.6973(2) 0.0647(19) Uani 0.4135(11) 1 d . . P A 1
H20A H 0.2129 0.4804 0.6983 0.097 Uiso 0.4135(11) 1 calc GR . P A 1
H20B H 0.3464 0.5084 0.7276 0.097 Uiso 0.4135(11) 1 calc GR . P A 1
H20C H 0.3639 0.4765 0.6783 0.097 Uiso 0.4135(11) 1 calc GR . P A 1
Li1 Li 0.2402(9) 0.7353(5) 0.5982(3) 0.0287(18) Uani 0.4135(11) 1 d . . P A 1
S1A S 0.38084(6) 0.73507(3) 0.69821(2) 0.03174(16) Uani 0.5865(11) 1 d . . P A
2
Si4A Si 0.19502(10) 0.59773(4) 0.67622(2) 0.02938(17) Uani 0.5865(11) 1 d . . P
A 2
Si6A Si 0.00763(15) 0.62113(8) 0.58987(4) 0.0326(3) Uani 0.5865(11) 1 d . . P A
2
C1A C -0.0063(11) 0.8723(5) 0.5615(4) 0.0395(17) Uani 0.5865(11) 1 d . . P A 2
H1AA H -0.0136 0.8186 0.5679 0.059 Uiso 0.5865(11) 1 calc GR . P A 2
H1AB H -0.0540 0.8833 0.5326 0.059 Uiso 0.5865(11) 1 calc GR . P A 2
H1AC H -0.0497 0.9011 0.5850 0.059 Uiso 0.5865(11) 1 calc GR . P A 2
C10A C 0.3575(12) 0.8357(5) 0.7101(3) 0.0304(14) Uani 0.5865(11) 1 d . . P A 2
H10C H 0.4496 0.8570 0.7192 0.036 Uiso 0.5865(11) 1 calc R . P A 2
H10D H 0.2980 0.8401 0.7361 0.036 Uiso 0.5865(11) 1 calc R . P A 2
C11A C 0.2112(3) 0.69248(17) 0.70922(9) 0.0344(6) Uani 0.5865(11) 1 d . . P A 2
H11C H 0.1349 0.7269 0.6994 0.041 Uiso 0.5865(11) 1 calc R . P A 2
H11D H 0.2047 0.6831 0.7416 0.041 Uiso 0.5865(11) 1 calc R . P A 2
C12A C 0.3471(5) 0.5391(2) 0.70109(15) 0.0513(9) Uani 0.5865(11) 1 d . . P A 2
H12D H 0.3438 0.4887 0.6880 0.077 Uiso 0.5865(11) 1 calc GR . P A 2
H12E H 0.3399 0.5355 0.7335 0.077 Uiso 0.5865(11) 1 calc GR . P A 2
H12F H 0.4352 0.5633 0.6944 0.077 Uiso 0.5865(11) 1 calc GR . P A 2
C13A C 0.0374(3) 0.54840(18) 0.70107(10) 0.0511(7) Uani 0.5865(11) 1 d . . P A
2
H13D H -0.0488 0.5716 0.6891 0.077 Uiso 0.5865(11) 1 calc GR . P A 2
H13E H 0.0431 0.5536 0.7336 0.077 Uiso 0.5865(11) 1 calc GR . P A 2
H13F H 0.0380 0.4951 0.6931 0.077 Uiso 0.5865(11) 1 calc GR . P A 2
C18A C -0.1114(3) 0.68485(18) 0.62406(11) 0.0448(7) Uani 0.5865(11) 1 d . . P A
2
H18D H -0.1992 0.6936 0.6070 0.067 Uiso 0.5865(11) 1 calc GR . P A 2
H18E H -0.0648 0.7330 0.6301 0.067 Uiso 0.5865(11) 1 calc GR . P A 2
H18F H -0.1302 0.6602 0.6524 0.067 Uiso 0.5865(11) 1 calc GR . P A 2
C19A C -0.0065(4) 0.6619(2) 0.53050(10) 0.0651(10) Uani 0.5865(11) 1 d . . P A
2
H19D H 0.0544 0.7058 0.5288 0.098 Uiso 0.5865(11) 1 calc GR . P A 2
H19E H -0.1029 0.6769 0.5233 0.098 Uiso 0.5865(11) 1 calc GR . P A 2
H19F H 0.0218 0.6238 0.5092 0.098 Uiso 0.5865(11) 1 calc GR . P A 2
C20A C -0.0896(3) 0.5258(2) 0.58454(17) 0.0653(10) Uani 0.5865(11) 1 d . . P A
2
H20D H -0.1850 0.5343 0.5728 0.098 Uiso 0.5865(11) 1 calc GR . P A 2
H20E H -0.0914 0.5020 0.6140 0.098 Uiso 0.5865(11) 1 calc GR . P A 2
H20F H -0.0413 0.4929 0.5641 0.098 Uiso 0.5865(11) 1 calc GR . P A 2
Li1A Li 0.2772(7) 0.7352(4) 0.6140(2) 0.0297(13) Uani 0.5865(11) 1 d . . P A 2
N3 N 0.17061(13) 0.87517(7) 0.32539(5) 0.0391(3) Uani 1 1 d . U . . .
N4 N 0.03866(12) 0.74172(7) 0.36675(4) 0.0349(3) Uani 1 1 d . U . . .
C27 C 0.2236(2) 0.92411(10) 0.36316(8) 0.0593(5) Uani 1 1 d . U . . .
H27A H 0.1720 0.9715 0.3626 0.089 Uiso 1 1 calc GR . . . .
H27B H 0.3227 0.9343 0.3600 0.089 Uiso 1 1 calc GR . . . .
H27C H 0.2107 0.8985 0.3916 0.089 Uiso 1 1 calc GR . . . .
C28 C 0.2026(3) 0.91285(13) 0.28251(8) 0.0772(7) Uani 1 1 d . U . . .
H28A H 0.1655 0.8826 0.2574 0.116 Uiso 1 1 calc GR . . . .
H28B H 0.3036 0.9179 0.2807 0.116 Uiso 1 1 calc GR . . . .
H28C H 0.1596 0.9627 0.2814 0.116 Uiso 1 1 calc GR . . . .
C29 C 0.01558(16) 0.86550(10) 0.32643(6) 0.0468(4) Uani 1 1 d . U . . .
H29A H -0.0192 0.8408 0.2985 0.056 Uiso 1 1 calc R . . . .
H29B H -0.0289 0.9155 0.3279 0.056 Uiso 1 1 calc R . . . .
C30 C -0.02566(17) 0.81851(10) 0.36633(6) 0.0466(4) Uani 1 1 d . U . . .
H30A H 0.0035 0.8450 0.3942 0.056 Uiso 1 1 calc R . . . .
H30B H -0.1282 0.8134 0.3655 0.056 Uiso 1 1 calc R . . . .
C31 C -0.03496(19) 0.69239(11) 0.33293(7) 0.0549(5) Uani 1 1 d . U . . .
H31A H -0.1340 0.6900 0.3390 0.082 Uiso 1 1 calc GR . . . .
H31B H 0.0050 0.6418 0.3346 0.082 Uiso 1 1 calc GR . . . .
H31C H -0.0241 0.7130 0.3030 0.082 Uiso 1 1 calc GR . . . .
C32 C 0.0254(2) 0.70757(12) 0.41221(6) 0.0592(5) Uani 1 1 d . U . . .
H32A H 0.0730 0.7395 0.4347 0.089 Uiso 1 1 calc GR . . . .
H32B H 0.0677 0.6575 0.4129 0.089 Uiso 1 1 calc GR . . . .
H32C H -0.0732 0.7035 0.4187 0.089 Uiso 1 1 calc GR . . . .
Li2 Li 0.2424(2) 0.76295(13) 0.34166(8) 0.0302(4) Uani 1 1 d . U . . .
N1 N 0.4372(12) 0.7541(4) 0.3800(4) 0.0356(13) Uani 0.599(5) 1 d . U P B 1
N2 N 0.3302(14) 0.6859(5) 0.2932(4) 0.0435(18) Uani 0.599(5) 1 d . . P B 1
C21 C 0.4119(16) 0.7060(9) 0.4244(3) 0.058(2) Uani 0.599(5) 1 d . . P B 1
H21A H 0.3582 0.7359 0.4450 0.087 Uiso 0.599(5) 1 calc GR . P B 1
H21B H 0.5018 0.6926 0.4390 0.087 Uiso 0.599(5) 1 calc GR . P B 1
H21C H 0.3603 0.6601 0.4164 0.087 Uiso 0.599(5) 1 calc GR . P B 1
C22 C 0.5209(8) 0.8060(4) 0.3877(3) 0.0729(17) Uani 0.599(5) 1 d . U P B 1
H22A H 0.5465 0.8286 0.3594 0.109 Uiso 0.599(5) 1 calc GR . P B 1
H22B H 0.6044 0.7862 0.4035 0.109 Uiso 0.599(5) 1 calc GR . P B 1
H22C H 0.4779 0.8441 0.4062 0.109 Uiso 0.599(5) 1 calc GR . P B 1
C23 C 0.5045(4) 0.6822(2) 0.35110(11) 0.0436(8) Uani 0.599(5) 1 d D U P B 1
H23A H 0.6057 0.6778 0.3583 0.052 Uiso 0.599(5) 1 calc R . P B 1
H23B H 0.4594 0.6344 0.3591 0.052 Uiso 0.599(5) 1 calc R . P B 1
C24 C 0.4781(3) 0.6985(2) 0.30158(11) 0.0447(8) Uani 0.599(5) 1 d D U P B 1
H24A H 0.5029 0.7511 0.2946 0.054 Uiso 0.599(5) 1 calc R . P B 1
H24B H 0.5332 0.6644 0.2832 0.054 Uiso 0.599(5) 1 calc R . P B 1
C25 C 0.3038(5) 0.7300(4) 0.24227(16) 0.0676(15) Uani 0.599(5) 1 d . . P B 1
H25A H 0.2037 0.7336 0.2349 0.101 Uiso 0.599(5) 1 calc GR . P B 1
H25B H 0.3485 0.7010 0.2192 0.101 Uiso 0.599(5) 1 calc GR . P B 1
H25C H 0.3440 0.7805 0.2439 0.101 Uiso 0.599(5) 1 calc GR . P B 1
C26 C 0.2589(16) 0.6149(7) 0.2853(5) 0.104(4) Uani 0.599(5) 1 d . . P B 1
H26A H 0.2385 0.5919 0.3140 0.156 Uiso 0.599(5) 1 calc GR . P B 1
H26B H 0.3183 0.5811 0.2688 0.156 Uiso 0.599(5) 1 calc GR . P B 1
H26C H 0.1717 0.6237 0.2679 0.156 Uiso 0.599(5) 1 calc GR . P B 1
N1A N 0.4314(18) 0.7341(5) 0.3806(5) 0.0309(17) Uani 0.401(5) 1 d . . P B 2
N2A N 0.320(2) 0.7006(8) 0.2875(7) 0.0374(17) Uani 0.401(5) 1 d . U P B 2
C21A C 0.407(2) 0.6965(13) 0.4158(5) 0.059(3) Uani 0.401(5) 1 d . U P B 2
H21D H 0.4943 0.6778 0.4295 0.089 Uiso 0.401(5) 1 calc GR . P B 2
H21E H 0.3457 0.6541 0.4078 0.089 Uiso 0.401(5) 1 calc GR . P B 2
H21F H 0.3610 0.7291 0.4370 0.089 Uiso 0.401(5) 1 calc GR . P B 2
C22A C 0.5087(10) 0.8233(5) 0.4032(3) 0.0486(16) Uani 0.401(5) 1 d . . P B 2
H22D H 0.5209 0.8586 0.3786 0.073 Uiso 0.401(5) 1 calc GR . P B 2
H22E H 0.5992 0.8128 0.4182 0.073 Uiso 0.401(5) 1 calc GR . P B 2
H22F H 0.4465 0.8454 0.4246 0.073 Uiso 0.401(5) 1 calc GR . P B 2
C23A C 0.5320(5) 0.7245(4) 0.34662(18) 0.0463(11) Uani 0.401(5) 1 d D U P B 2
H23C H 0.6242 0.7095 0.3597 0.056 Uiso 0.401(5) 1 calc R . P B 2
H23D H 0.5418 0.7707 0.3287 0.056 Uiso 0.401(5) 1 calc R . P B 2
C24A C 0.4631(5) 0.6606(3) 0.3188(2) 0.0491(12) Uani 0.401(5) 1 d D U P B 2
H24C H 0.4304 0.6206 0.3387 0.059 Uiso 0.401(5) 1 calc R . P B 2
H24D H 0.5304 0.6385 0.2986 0.059 Uiso 0.401(5) 1 calc R . P B 2
C25A C 0.3533(10) 0.7345(5) 0.2561(3) 0.0671(18) Uani 0.401(5) 1 d . U P B 2
H25D H 0.2701 0.7488 0.2380 0.101 Uiso 0.401(5) 1 calc GR . P B 2
H25E H 0.4134 0.7032 0.2383 0.101 Uiso 0.401(5) 1 calc GR . P B 2
H25F H 0.4039 0.7798 0.2659 0.101 Uiso 0.401(5) 1 calc GR . P B 2
C26A C 0.2750(19) 0.6180(10) 0.2812(5) 0.060(3) Uani 0.401(5) 1 d . U P B 2
H26D H 0.2917 0.5907 0.3093 0.091 Uiso 0.401(5) 1 calc GR . P B 2
H26E H 0.3288 0.5948 0.2578 0.091 Uiso 0.401(5) 1 calc GR . P B 2
H26F H 0.1757 0.6160 0.2723 0.091 Uiso 0.401(5) 1 calc GR . P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Si1 C2 1.8976(16) . ?
Si1 C3 1.8867(14) . ?
Si1 C4 1.8211(12) . ?
Si1 C1 1.805(15) . ?
Si1 C10A 1.978(10) . ?
Si1 Li1A 3.184(7) . ?
Si2 C4 1.8431(12) . ?
Si2 C5 1.8865(15) . ?
Si2 C6 1.8861(15) . ?
Si2 C7 1.8836(16) . ?
Si3 C4 1.8369(12) . ?
Si3 C8 1.8849(14) . ?
Si3 C9 1.8902(16) . ?
Si3 C10 1.979(14) . ?
Si3 Li1 3.116(9) . ?
Si3 C1A 1.833(10) . ?
Si5 C14 1.8271(15) . ?
Si5 C15 1.888(2) . ?
Si5 C16 1.8943(19) . ?
Si5 C17 1.884(2) . ?
C4 Li1 2.275(10) . ?
C4 Li1A 2.225(7) . ?
C14 Si4 1.733(3) . ?
C14 Si6 1.8546(17) . ?
C14 Li1 2.227(10) . ?
C14 Si4A 1.8212(15) . ?
C14 Si6A 1.8989(19) . ?
C14 Li1A 2.259(7) . ?
S1 C10 1.804(11) . ?
S1 C11 1.812(4) . ?
S1 Li1 2.534(8) . ?
Si4 C11 1.895(4) . ?
Si4 C12 1.873(6) . ?
Si4 C13 1.891(5) . ?
Si4 Li1 3.118(10) . ?
Si6 C18 1.891(5) . ?
Si6 C19 1.898(5) . ?
Si6 C20 1.891(6) . ?
Si6 Li1 3.175(9) . ?
S1A C10A 1.807(8) . ?
S1A C11A 1.807(3) . ?
S1A Li1A 2.618(6) . ?
Si4A C11A 1.919(3) . ?
Si4A C12A 1.881(4) . ?
Si4A C13A 1.893(3) . ?
Si6A C18A 1.900(3) . ?
Si6A C19A 1.882(3) . ?
Si6A C20A 1.903(4) . ?
N3 C27 1.469(2) . ?
N3 C28 1.465(2) . ?
N3 C29 1.4731(19) . ?
N3 Li2 2.119(3) . ?
N4 C30 1.471(2) . ?
N4 C31 1.464(2) . ?
N4 C32 1.473(2) . ?
N4 Li2 2.122(2) . ?
C29 C30 1.497(2) . ?
Li2 N1 2.114(11) . ?
Li2 N2 2.153(12) . ?
Li2 N1A 2.133(16) . ?
Li2 N2A 2.09(2) . ?
N1 C21 1.581(17) . ?
N1 C22 1.215(11) . ?
N1 C23 1.658(10) . ?
N2 C24 1.421(13) . ?
N2 C25 1.690(12) . ?
N2 C26 1.424(17) . ?
C23 C24 1.492(5) . ?
N1A C21A 1.26(2) . ?
N1A C22A 1.831(15) . ?
N1A C23A 1.418(18) . ?
N2A C24A 1.740(16) . ?
N2A C25A 1.15(2) . ?
N2A C26A 1.51(2) . ?
C23A C24A 1.510(8) . ?

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
C2 Si1 C10A 106.0(3) . . ?
C2 Si1 Li1A 153.76(14) . . ?
C3 Si1 C2 104.17(7) . . ?
C3 Si1 C10A 103.3(3) . . ?
C3 Si1 Li1A 99.96(14) . . ?
C4 Si1 C2 115.61(6) . . ?
C4 Si1 C3 114.33(6) . . ?
C4 Si1 C10A 112.3(3) . . ?
C4 Si1 Li1A 42.84(13) . . ?
C1 Si1 C2 97.9(5) . . ?
C1 Si1 C3 102.6(6) . . ?
C1 Si1 C4 119.8(5) . . ?
C10A Si1 Li1A 78.0(3) . . ?
C4 Si2 C5 115.11(7) . . ?
C4 Si2 C6 115.01(6) . . ?
C4 Si2 C7 113.44(7) . . ?
C6 Si2 C5 103.09(7) . . ?
C7 Si2 C5 105.34(8) . . ?
C7 Si2 C6 103.52(8) . . ?
C4 Si3 C8 113.99(6) . . ?
C4 Si3 C9 116.11(7) . . ?
C4 Si3 C10 110.2(4) . . ?
C4 Si3 Li1 46.31(16) . . ?
C8 Si3 C9 104.45(8) . . ?
C8 Si3 C10 102.2(5) . . ?
C8 Si3 Li1 93.36(19) . . ?
C9 Si3 C10 108.8(3) . . ?
C9 Si3 Li1 159.97(17) . . ?
C10 Si3 Li1 75.5(3) . . ?
C1A Si3 C4 117.5(3) . . ?
C1A Si3 C8 103.1(3) . . ?
C1A Si3 C9 99.7(3) . . ?
C14 Si5 C15 114.77(11) . . ?
C14 Si5 C16 115.15(8) . . ?
C14 Si5 C17 113.80(8) . . ?
C15 Si5 C16 103.91(12) . . ?
C17 Si5 C15 103.53(11) . . ?
C17 Si5 C16 104.31(11) . . ?
Si1 C4 Si2 113.89(6) . . ?
Si1 C4 Si3 112.85(6) . . ?
Si1 C4 Li1 112.3(3) . . ?
Si1 C4 Li1A 103.34(18) . . ?
Si2 C4 Li1 104.7(2) . . ?
Si2 C4 Li1A 99.63(19) . . ?
Si3 C4 Si2 113.65(6) . . ?
Si3 C4 Li1 98.0(2) . . ?
Si3 C4 Li1A 112.23(16) . . ?
Si5 C14 Si6 105.95(8) . . ?
Si5 C14 Li1 103.7(3) . . ?
Si5 C14 Si6A 112.35(8) . . ?
Si5 C14 Li1A 105.3(2) . . ?
Si4 C14 Si5 119.28(11) . . ?
Si4 C14 Si6 120.12(11) . . ?
Si4 C14 Li1 103.2(2) . . ?
Si6 C14 Li1 101.8(2) . . ?
Si4A C14 Si5 122.71(8) . . ?
Si4A C14 Si6A 110.10(8) . . ?
Si4A C14 Li1A 99.92(17) . . ?
Si6A C14 Li1A 103.82(17) . . ?
C10 S1 C11 104.2(5) . . ?
C10 S1 Li1 95.5(5) . . ?
C11 S1 Li1 82.4(3) . . ?
C14 Si4 C11 108.56(16) . . ?
C14 Si4 C12 118.1(2) . . ?
C14 Si4 C13 117.6(2) . . ?
C14 Si4 Li1 44.05(17) . . ?
C11 Si4 Li1 65.9(2) . . ?
C12 Si4 C11 102.5(2) . . ?
C12 Si4 C13 102.7(3) . . ?
C12 Si4 Li1 117.1(3) . . ?
C13 Si4 C11 105.7(2) . . ?
C13 Si4 Li1 140.2(3) . . ?
C14 Si6 C18 110.58(19) . . ?
C14 Si6 C19 115.30(15) . . ?
C14 Si6 C20 117.0(2) . . ?
C14 Si6 Li1 43.36(16) . . ?
C18 Si6 C19 103.3(2) . . ?
C18 Si6 C20 104.6(3) . . ?
C18 Si6 Li1 94.2(3) . . ?
C19 Si6 Li1 81.8(2) . . ?
C20 Si6 C19 104.7(3) . . ?
C20 Si6 Li1 157.8(3) . . ?
S1 C10 Si3 107.3(7) . . ?
S1 C11 Si4 107.1(2) . . ?
Si3 Li1 Si4 125.4(3) . . ?
Si3 Li1 Si6 157.2(3) . . ?
C4 Li1 Si3 35.72(14) . . ?
C4 Li1 S1 98.6(3) . . ?
C4 Li1 Si4 150.3(4) . . ?
C4 Li1 Si6 127.7(3) . . ?
C14 Li1 Si3 157.7(4) . . ?
C14 Li1 C4 162.4(4) . . ?
C14 Li1 S1 93.5(3) . . ?
C14 Li1 Si4 32.75(14) . . ?
C14 Li1 Si6 34.88(14) . . ?
S1 Li1 Si3 64.4(2) . . ?
S1 Li1 Si4 62.7(2) . . ?
S1 Li1 Si6 120.9(3) . . ?
Si4 Li1 Si6 59.21(18) . . ?
C10A S1A Li1A 98.0(4) . . ?
C11A S1A C10A 104.4(4) . . ?
C11A S1A Li1A 82.85(18) . . ?
C14 Si4A C11A 111.44(10) . . ?
C14 Si4A C12A 115.14(16) . . ?
C14 Si4A C13A 119.45(11) . . ?
C12A Si4A C11A 103.37(16) . . ?
C12A Si4A C13A 101.58(17) . . ?
C13A Si4A C11A 104.02(14) . . ?
C14 Si6A C18A 113.74(12) . . ?
C14 Si6A C20A 114.14(14) . . ?
C18A Si6A C20A 105.15(17) . . ?
C19A Si6A C14 114.23(14) . . ?
C19A Si6A C18A 104.52(16) . . ?
C19A Si6A C20A 104.0(2) . . ?
S1A C10A Si1 117.2(5) . . ?
S1A C11A Si4A 108.30(14) . . ?
C4 Li1A Si1 33.82(11) . . ?
C4 Li1A C14 165.6(3) . . ?
C4 Li1A S1A 94.7(2) . . ?
C14 Li1A Si1 146.5(3) . . ?
C14 Li1A S1A 95.6(2) . . ?
S1A Li1A Si1 66.88(14) . . ?
C27 N3 C29 110.72(14) . . ?
C27 N3 Li2 105.86(12) . . ?
C28 N3 C27 108.17(16) . . ?
C28 N3 C29 108.28(15) . . ?
C28 N3 Li2 122.17(14) . . ?
C29 N3 Li2 101.30(11) . . ?
C30 N4 C32 108.89(13) . . ?
C30 N4 Li2 102.57(11) . . ?
C31 N4 C30 110.36(14) . . ?
C31 N4 C32 108.61(14) . . ?
C31 N4 Li2 105.96(11) . . ?
C32 N4 Li2 120.16(12) . . ?
N3 C29 C30 111.93(13) . . ?
N4 C30 C29 112.56(13) . . ?
N3 Li2 N4 87.42(9) . . ?
N3 Li2 N2 123.8(3) . . ?
N3 Li2 N1A 126.1(3) . . ?
N4 Li2 N2 120.2(4) . . ?
N4 Li2 N1A 121.3(4) . . ?
N1 Li2 N3 116.6(2) . . ?
N1 Li2 N4 125.5(3) . . ?
N1 Li2 N2 87.4(4) . . ?
N2A Li2 N3 115.4(4) . . ?
N2A Li2 N4 122.0(5) . . ?
N2A Li2 N1A 88.3(6) . . ?
C21 N1 Li2 108.5(8) . . ?
C21 N1 C23 95.5(6) . . ?
C22 N1 Li2 125.8(6) . . ?
C22 N1 C21 111.3(10) . . ?
C22 N1 C23 113.5(8) . . ?
C23 N1 Li2 97.3(5) . . ?
C24 N2 Li2 101.1(6) . . ?
C24 N2 C25 100.7(8) . . ?
C24 N2 C26 128.0(9) . . ?
C25 N2 Li2 104.8(5) . . ?
C26 N2 Li2 117.2(9) . . ?
C26 N2 C25 101.8(9) . . ?
C24 C23 N1 107.7(5) . . ?
N2 C24 C23 104.9(6) . . ?
C21A N1A Li2 112.5(14) . . ?
C21A N1A C22A 103.4(13) . . ?
C21A N1A C23A 132.5(14) . . ?
C22A N1A Li2 107.5(6) . . ?
C23A N1A Li2 102.7(8) . . ?
C23A N1A C22A 95.0(8) . . ?
C24A N2A Li2 95.6(9) . . ?
C25A N2A Li2 117.4(10) . . ?
C25A N2A C24A 113.5(14) . . ?
C25A N2A C26A 118.5(16) . . ?
C26A N2A Li2 118.9(13) . . ?
C26A N2A C24A 83.7(9) . . ?
N1A C23A C24A 100.5(7) . . ?
C23A C24A N2A 107.0(7) . . ?


_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 1.181
_oxdiff_exptl_absorpt_empirical_full_min 0.796
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_6939
_audit_block_doi                 10.5517/ccdc.csd.cc2b5c74
_database_code_depnum_ccdc_archive 'CCDC 2150105'
loop_
_audit_author_name
_audit_author_address
'Yin Zhu-Bao'
;Perking University
China
;
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-02-15 downloaded from the CCDC.
;
_audit_creation_date             2022-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C34 H71 Cl Mn2 N4 Si6'
_chemical_formula_sum            'C34 H71 Cl Mn2 N4 Si6'
_chemical_formula_weight         849.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si Mn Cl'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3689(9)
_cell_length_b                   14.5884(11)
_cell_length_c                   21.1472(12)
_cell_angle_alpha                69.939(6)
_cell_angle_beta                 86.262(7)
_cell_angle_gamma                74.947(7)
_cell_volume                     2620.9(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6163
_cell_measurement_temperature    180.00(10)
_cell_measurement_theta_max      28.2610
_cell_measurement_theta_min      2.5780
_shelx_estimated_absorpt_T_max   0.874
_shelx_estimated_absorpt_T_min   0.874
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            39170
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         2.450
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      180.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  76.00   0.50    5.00    --   -1.60  19.00 -90.00  142
  2  ω    -21.00  63.00   0.50    5.00    --   -1.60  33.00 -22.10  168
  3  ω    -46.00  29.00   0.50    5.00    --   -1.60 -77.00 150.00  150
  4  ω     16.00  90.00   0.50    5.00    --    1.70  77.00 -30.00  148
  5  ω    -15.00  23.00   0.50    5.00    --    1.70  37.00 120.00   76
  6  ω    -13.00  18.00   0.50    5.00    --    1.70  57.00-150.00   62
  7  ω     -9.00  84.00   0.50    5.00    --    1.70  37.00 150.00  186
;
_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      -0.0633071000
_diffrn_orient_matrix_UB_12      0.0353320000
_diffrn_orient_matrix_UB_13      0.0053865000
_diffrn_orient_matrix_UB_21      0.0066993000
_diffrn_orient_matrix_UB_22      0.0345040000
_diffrn_orient_matrix_UB_23      -0.0324993000
_diffrn_orient_matrix_UB_31      -0.0458028000
_diffrn_orient_matrix_UB_32      -0.0205892000
_diffrn_orient_matrix_UB_33      -0.0138091000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7206
_reflns_number_total             9248
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         9248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0828
_refine_ls_restrained_S_all      1.075
_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)+(0.0813P)²+11.9552P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2128
_refine_ls_wR_factor_ref         0.2237
_refine_special_details          
;
 ?
;
_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.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C12(H12A,H12B), C27(H27A,H27B), C29(H29A,H29B)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C16(H16), C17(H17), C31(H31), C32(H32), C33(H33), C34(H34)
2.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), C11(H11A,H11B,
 H11C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,
 H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.74258(10) 0.42608(6) 0.75138(4) 0.0355(2) Uani 1 1 d . . . . .
H H 0.546(5) 0.506(4) 0.758(2) 0.020(12) Uiso 1 1 d . . . . .
Mn2 Mn 0.53670(10) 0.64843(6) 0.73165(4) 0.0350(2) Uani 1 1 d . . . . .
Cl1 Cl 0.81405(16) 0.59564(11) 0.71828(8) 0.0422(4) Uani 1 1 d . . . . .
Si1 Si 1.03663(19) 0.30255(13) 0.68790(10) 0.0451(4) Uani 1 1 d . . . . .
Si2 Si 0.7622(2) 0.42777(13) 0.59470(9) 0.0468(4) Uani 1 1 d . . . . .
Si3 Si 0.7494(2) 0.23263(13) 0.71234(10) 0.0484(5) Uani 1 1 d . . . . .
Si4 Si 0.5248(2) 0.86905(13) 0.75184(10) 0.0495(5) Uani 1 1 d . . . . .
Si5 Si 0.6032(2) 0.67683(14) 0.87697(9) 0.0437(4) Uani 1 1 d . . . . .
Si6 Si 0.28932(19) 0.75128(13) 0.81172(10) 0.0456(4) Uani 1 1 d . . . . .
N1 N 0.6506(6) 0.2926(4) 0.8255(3) 0.0517(14) Uani 1 1 d . . . . .
N2 N 0.8755(6) 0.3720(4) 0.8472(3) 0.0484(13) Uani 1 1 d . . . . .
N3 N 0.2859(6) 0.6718(4) 0.7061(3) 0.0446(12) Uani 1 1 d . . . . .
N4 N 0.5047(6) 0.7375(4) 0.6199(3) 0.0461(12) Uani 1 1 d . . . . .
C1 C 1.1252(8) 0.4073(6) 0.6800(5) 0.077(3) Uani 1 1 d . . . . .
H1A H 1.1754 0.4232 0.6381 0.116 Uiso 1 1 calc GR . . . .
H1B H 1.1950 0.3864 0.7166 0.116 Uiso 1 1 calc GR . . . .
H1C H 1.0506 0.4658 0.6812 0.116 Uiso 1 1 calc GR . . . .
C2 C 1.1315(8) 0.2439(6) 0.6237(4) 0.0588(18) Uani 1 1 d . . . . .
H2A H 1.0885 0.1908 0.6239 0.088 Uiso 1 1 calc GR . . . .
H2B H 1.2350 0.2167 0.6352 0.088 Uiso 1 1 calc GR . . . .
H2C H 1.1189 0.2945 0.5798 0.088 Uiso 1 1 calc GR . . . .
C3 C 1.1139(9) 0.2034(6) 0.7712(4) 0.066(2) Uani 1 1 d . . . . .
H3A H 1.0761 0.2278 0.8073 0.099 Uiso 1 1 calc GR . . . .
H3B H 1.2198 0.1895 0.7717 0.099 Uiso 1 1 calc GR . . . .
H3C H 1.0848 0.1427 0.7767 0.099 Uiso 1 1 calc GR . . . .
C4 C 0.8308(6) 0.3426(4) 0.6801(3) 0.0343(12) Uani 1 1 d . . . . .
C5 C 0.7843(10) 0.3624(6) 0.5301(4) 0.067(2) Uani 1 1 d . . . . .
H5A H 0.8869 0.3304 0.5276 0.101 Uiso 1 1 calc GR . . . .
H5B H 0.7488 0.4111 0.4869 0.101 Uiso 1 1 calc GR . . . .
H5C H 0.7285 0.3124 0.5431 0.101 Uiso 1 1 calc GR . . . .
C6 C 0.5615(10) 0.4966(7) 0.5908(4) 0.076(3) Uani 1 1 d . . . . .
H6A H 0.5014 0.4506 0.5952 0.114 Uiso 1 1 calc GR . . . .
H6B H 0.5390 0.5504 0.5484 0.114 Uiso 1 1 calc GR . . . .
H6C H 0.5416 0.5238 0.6267 0.114 Uiso 1 1 calc GR . . . .
C7 C 0.8561(12) 0.5335(6) 0.5598(4) 0.083(3) Uani 1 1 d . . . . .
H7A H 0.8501 0.5684 0.5913 0.124 Uiso 1 1 calc GR . . . .
H7B H 0.8082 0.5796 0.5180 0.124 Uiso 1 1 calc GR . . . .
H7C H 0.9580 0.5064 0.5521 0.124 Uiso 1 1 calc GR . . . .
C8 C 0.5636(10) 0.2478(7) 0.6745(5) 0.081(3) Uani 1 1 d . . . . .
H8A H 0.4990 0.3115 0.6732 0.121 Uiso 1 1 calc GR . . . .
H8B H 0.5212 0.1942 0.7016 0.121 Uiso 1 1 calc GR . . . .
H8C H 0.5763 0.2454 0.6297 0.121 Uiso 1 1 calc GR . . . .
C9 C 0.8572(11) 0.1100(6) 0.7027(5) 0.084(3) Uani 1 1 d . . . . .
H9A H 0.8552 0.1154 0.6562 0.125 Uiso 1 1 calc GR . . . .
H9B H 0.8136 0.0567 0.7292 0.125 Uiso 1 1 calc GR . . . .
H9C H 0.9577 0.0954 0.7178 0.125 Uiso 1 1 calc GR . . . .
C10 C 0.7316(9) 0.2024(5) 0.8067(4) 0.0602(19) Uani 1 1 d . . . . .
H10A H 0.6796 0.1497 0.8242 0.072 Uiso 1 1 calc R . . . .
H10B H 0.8296 0.1767 0.8277 0.072 Uiso 1 1 calc R . . . .
C11 C 0.4886(9) 0.3076(6) 0.8206(5) 0.078(3) Uani 1 1 d . . . . .
H11A H 0.4389 0.3672 0.8306 0.117 Uiso 1 1 calc GR . . . .
H11B H 0.4608 0.2502 0.8522 0.117 Uiso 1 1 calc GR . . . .
H11C H 0.4612 0.3150 0.7758 0.117 Uiso 1 1 calc GR . . . .
C12 C 0.6924(10) 0.2783(6) 0.8940(4) 0.069(2) Uani 1 1 d . . . . .
H12A H 0.6994 0.2086 0.9216 0.083 Uiso 1 1 calc R . . . .
H12B H 0.6144 0.3204 0.9117 0.083 Uiso 1 1 calc R . . . .
C13 C 0.8367(9) 0.3027(5) 0.9007(3) 0.0567(18) Uani 1 1 d . . . . .
C14 C 0.9160(13) 0.2617(7) 0.9610(4) 0.089(3) Uani 1 1 d . . . . .
H14 H 0.8892 0.2117 0.9971 0.107 Uiso 1 1 calc R . . . .
C15 C 1.0365(16) 0.2973(10) 0.9660(6) 0.118(5) Uani 1 1 d . . . . .
H15 H 1.0895 0.2733 1.0066 0.141 Uiso 1 1 calc R . . . .
C16 C 1.0783(12) 0.3681(8) 0.9111(5) 0.092(3) Uani 1 1 d . . . . .
H16 H 1.1610 0.3910 0.9134 0.110 Uiso 1 1 calc R . . . .
C17 C 0.9956(9) 0.4029(7) 0.8543(4) 0.066(2) Uani 1 1 d . . . . .
H17 H 1.0227 0.4515 0.8173 0.079 Uiso 1 1 calc R . . . .
C18 C 0.5304(9) 0.7212(6) 0.9502(3) 0.063(2) Uani 1 1 d . . . . .
H18A H 0.5152 0.7931 0.9365 0.095 Uiso 1 1 calc GR . . . .
H18B H 0.6008 0.6891 0.9872 0.095 Uiso 1 1 calc GR . . . .
H18C H 0.4384 0.7040 0.9640 0.095 Uiso 1 1 calc GR . . . .
C19 C 0.7999(8) 0.6869(7) 0.8683(4) 0.063(2) Uani 1 1 d . . . . .
H19A H 0.8439 0.6651 0.8320 0.094 Uiso 1 1 calc GR . . . .
H19B H 0.8545 0.6450 0.9094 0.094 Uiso 1 1 calc GR . . . .
H19C H 0.8018 0.7557 0.8592 0.094 Uiso 1 1 calc GR . . . .
C20 C 0.6209(9) 0.5372(5) 0.9110(3) 0.0573(18) Uani 1 1 d . . . . .
H20A H 0.5276 0.5249 0.9280 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.6944 0.5060 0.9467 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.6497 0.5093 0.8757 0.086 Uiso 1 1 calc GR . . . .
C21 C 0.4881(6) 0.7443(4) 0.7983(3) 0.0380(13) Uani 1 1 d . . . . .
C22 C 0.7108(9) 0.8632(6) 0.7124(4) 0.063(2) Uani 1 1 d . . . . .
H22A H 0.7798 0.8665 0.7427 0.094 Uiso 1 1 calc GR . . . .
H22B H 0.7031 0.9190 0.6711 0.094 Uiso 1 1 calc GR . . . .
H22C H 0.7448 0.8011 0.7033 0.094 Uiso 1 1 calc GR . . . .
C23 C 0.5148(11) 0.9505(6) 0.8059(4) 0.076(3) Uani 1 1 d . . . . .
H23A H 0.4170 0.9645 0.8228 0.114 Uiso 1 1 calc GR . . . .
H23B H 0.5378 1.0128 0.7793 0.114 Uiso 1 1 calc GR . . . .
H23C H 0.5848 0.9156 0.8429 0.114 Uiso 1 1 calc GR . . . .
C24 C 0.3934(10) 0.9525(5) 0.6788(4) 0.071(2) Uani 1 1 d . . . . .
H24A H 0.3952 0.9181 0.6473 0.106 Uiso 1 1 calc GR . . . .
H24B H 0.4232 1.0139 0.6570 0.106 Uiso 1 1 calc GR . . . .
H24C H 0.2951 0.9680 0.6951 0.106 Uiso 1 1 calc GR . . . .
C25 C 0.1695(9) 0.8646(6) 0.8296(4) 0.067(2) Uani 1 1 d . . . . .
H25A H 0.1999 0.8652 0.8719 0.100 Uiso 1 1 calc GR . . . .
H25B H 0.0681 0.8615 0.8316 0.100 Uiso 1 1 calc GR . . . .
H25C H 0.1794 0.9250 0.7944 0.100 Uiso 1 1 calc GR . . . .
C26 C 0.2478(8) 0.6424(6) 0.8833(4) 0.064(2) Uani 1 1 d . . . . .
H26A H 0.3018 0.5800 0.8780 0.097 Uiso 1 1 calc GR . . . .
H26B H 0.1438 0.6469 0.8831 0.097 Uiso 1 1 calc GR . . . .
H26C H 0.2768 0.6449 0.9253 0.097 Uiso 1 1 calc GR . . . .
C27 C 0.2082(7) 0.7555(5) 0.7295(4) 0.0511(16) Uani 1 1 d . . . . .
H27A H 0.1052 0.7541 0.7360 0.061 Uiso 1 1 calc R . . . .
H27B H 0.2115 0.8187 0.6947 0.061 Uiso 1 1 calc R . . . .
C28 C 0.2291(8) 0.5819(6) 0.7406(4) 0.065(2) Uani 1 1 d . . . . .
H28A H 0.2816 0.5273 0.7259 0.097 Uiso 1 1 calc GR . . . .
H28B H 0.1256 0.5974 0.7299 0.097 Uiso 1 1 calc GR . . . .
H28C H 0.2432 0.5628 0.7884 0.097 Uiso 1 1 calc GR . . . .
C29 C 0.2654(8) 0.6998(5) 0.6335(4) 0.0536(17) Uani 1 1 d . . . . .
H29A H 0.1652 0.7405 0.6207 0.064 Uiso 1 1 calc R . . . .
H29B H 0.2769 0.6390 0.6226 0.064 Uiso 1 1 calc R . . . .
C30 C 0.3718(8) 0.7576(5) 0.5926(3) 0.0499(16) Uani 1 1 d . . . . .
C31 C 0.3346(9) 0.8253(6) 0.5269(4) 0.062(2) Uani 1 1 d . . . . .
H31 H 0.2402 0.8404 0.5087 0.075 Uiso 1 1 calc R . . . .
C32 C 0.4397(11) 0.8681(7) 0.4905(4) 0.074(2) Uani 1 1 d . . . . .
H32 H 0.4168 0.9138 0.4471 0.089 Uiso 1 1 calc R . . . .
C33 C 0.5749(11) 0.8453(6) 0.5164(4) 0.072(2) Uani 1 1 d . . . . .
H33 H 0.6479 0.8731 0.4912 0.087 Uiso 1 1 calc R . . . .
C34 C 0.6049(9) 0.7793(6) 0.5820(4) 0.0579(18) Uani 1 1 d . . . . .
H34 H 0.6996 0.7635 0.6001 0.069 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Mn2 3.2160(12) . ?
Mn1 Cl1 2.5824(16) . ?
Mn1 N1 2.365(5) . ?
Mn1 N2 2.236(5) . ?
Mn1 C4 2.240(6) . ?
Mn2 Cl1 2.5376(17) . ?
Mn2 N3 2.357(5) . ?
Mn2 N4 2.268(5) . ?
Mn2 C21 2.255(6) . ?
Si1 C1 1.875(7) . ?
Si1 C2 1.899(7) . ?
Si1 C3 1.895(8) . ?
Si1 C4 1.864(6) . ?
Si2 C4 1.848(6) . ?
Si2 C5 1.890(7) . ?
Si2 C6 1.880(8) . ?
Si2 C7 1.881(8) . ?
Si3 C4 1.854(6) . ?
Si3 C8 1.892(8) . ?
Si3 C9 1.883(8) . ?
Si3 C10 1.897(8) . ?
Si4 C21 1.858(6) . ?
Si4 C22 1.877(7) . ?
Si4 C23 1.894(7) . ?
Si4 C24 1.887(8) . ?
Si5 C18 1.899(7) . ?
Si5 C19 1.879(7) . ?
Si5 C20 1.878(7) . ?
Si5 C21 1.860(6) . ?
Si6 C21 1.847(6) . ?
Si6 C25 1.884(7) . ?
Si6 C26 1.887(7) . ?
Si6 C27 1.919(7) . ?
N1 C10 1.505(9) . ?
N1 C11 1.481(10) . ?
N1 C12 1.457(10) . ?
N2 C13 1.337(9) . ?
N2 C17 1.350(10) . ?
N3 C27 1.473(8) . ?
N3 C28 1.479(8) . ?
N3 C29 1.459(9) . ?
N4 C30 1.325(8) . ?
N4 C34 1.327(9) . ?
C12 C13 1.511(12) . ?
C13 C14 1.379(11) . ?
C14 C15 1.383(17) . ?
C15 C16 1.377(17) . ?
C16 C17 1.343(11) . ?
C29 C30 1.509(10) . ?
C30 C31 1.405(10) . ?
C31 C32 1.358(12) . ?
C32 C33 1.327(12) . ?
C33 C34 1.386(10) . ?

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 Mn2 50.47(4) . . ?
N1 Mn1 Mn2 114.97(13) . . ?
N1 Mn1 Cl1 153.80(15) . . ?
N2 Mn1 Mn2 108.53(14) . . ?
N2 Mn1 Cl1 89.34(16) . . ?
N2 Mn1 N1 74.4(2) . . ?
N2 Mn1 C4 114.52(19) . . ?
C4 Mn1 Mn2 133.37(15) . . ?
C4 Mn1 Cl1 112.09(15) . . ?
C4 Mn1 N1 93.5(2) . . ?
Cl1 Mn2 Mn1 51.71(4) . . ?
N3 Mn2 Mn1 114.93(12) . . ?
N3 Mn2 Cl1 155.82(14) . . ?
N4 Mn2 Mn1 108.93(13) . . ?
N4 Mn2 Cl1 90.71(15) . . ?
N4 Mn2 N3 74.2(2) . . ?
C21 Mn2 Mn1 132.99(16) . . ?
C21 Mn2 Cl1 109.23(15) . . ?
C21 Mn2 N3 94.3(2) . . ?
C21 Mn2 N4 114.3(2) . . ?
Mn2 Cl1 Mn1 77.82(5) . . ?
C1 Si1 C2 105.0(4) . . ?
C1 Si1 C3 103.6(4) . . ?
C3 Si1 C2 103.0(3) . . ?
C4 Si1 C1 114.1(3) . . ?
C4 Si1 C2 114.8(3) . . ?
C4 Si1 C3 115.0(3) . . ?
C4 Si2 C5 113.9(3) . . ?
C4 Si2 C6 113.8(3) . . ?
C4 Si2 C7 113.2(4) . . ?
C6 Si2 C5 106.2(4) . . ?
C6 Si2 C7 102.8(5) . . ?
C7 Si2 C5 106.1(4) . . ?
C4 Si3 C8 116.5(4) . . ?
C4 Si3 C9 118.1(3) . . ?
C4 Si3 C10 107.3(3) . . ?
C8 Si3 C10 108.8(4) . . ?
C9 Si3 C8 101.0(4) . . ?
C9 Si3 C10 104.3(4) . . ?
C21 Si4 C22 114.7(3) . . ?
C21 Si4 C23 113.7(3) . . ?
C21 Si4 C24 115.4(3) . . ?
C22 Si4 C23 104.9(4) . . ?
C22 Si4 C24 103.0(4) . . ?
C24 Si4 C23 103.7(4) . . ?
C19 Si5 C18 105.1(4) . . ?
C20 Si5 C18 104.1(3) . . ?
C20 Si5 C19 103.9(4) . . ?
C21 Si5 C18 114.1(3) . . ?
C21 Si5 C19 114.4(3) . . ?
C21 Si5 C20 114.2(3) . . ?
C21 Si6 C25 118.2(3) . . ?
C21 Si6 C26 114.7(3) . . ?
C21 Si6 C27 106.7(3) . . ?
C25 Si6 C26 102.8(4) . . ?
C25 Si6 C27 104.7(3) . . ?
C26 Si6 C27 109.0(4) . . ?
C10 N1 Mn1 103.9(4) . . ?
C11 N1 Mn1 114.9(4) . . ?
C11 N1 C10 110.7(6) . . ?
C12 N1 Mn1 108.0(4) . . ?
C12 N1 C10 109.8(6) . . ?
C12 N1 C11 109.4(6) . . ?
C13 N2 Mn1 118.4(5) . . ?
C13 N2 C17 117.4(6) . . ?
C17 N2 Mn1 124.2(5) . . ?
C27 N3 Mn2 103.9(4) . . ?
C27 N3 C28 109.9(6) . . ?
C28 N3 Mn2 113.7(4) . . ?
C29 N3 Mn2 109.3(4) . . ?
C29 N3 C27 110.8(5) . . ?
C29 N3 C28 109.1(5) . . ?
C30 N4 Mn2 117.4(5) . . ?
C30 N4 C34 117.9(6) . . ?
C34 N4 Mn2 124.3(5) . . ?
Si1 C4 Mn1 109.2(3) . . ?
Si2 C4 Mn1 107.2(2) . . ?
Si2 C4 Si1 113.0(3) . . ?
Si2 C4 Si3 113.5(3) . . ?
Si3 C4 Mn1 101.8(3) . . ?
Si3 C4 Si1 111.3(3) . . ?
N1 C10 Si3 112.8(5) . . ?
N1 C12 C13 114.8(6) . . ?
N2 C13 C12 116.2(6) . . ?
N2 C13 C14 122.4(9) . . ?
C14 C13 C12 121.1(8) . . ?
C13 C14 C15 117.9(10) . . ?
C16 C15 C14 120.2(9) . . ?
C17 C16 C15 117.8(11) . . ?
C16 C17 N2 124.3(10) . . ?
Si4 C21 Mn2 109.3(3) . . ?
Si4 C21 Si5 112.0(3) . . ?
Si5 C21 Mn2 108.9(3) . . ?
Si6 C21 Mn2 99.8(3) . . ?
Si6 C21 Si4 112.9(3) . . ?
Si6 C21 Si5 113.2(3) . . ?
N3 C27 Si6 113.9(4) . . ?
N3 C29 C30 113.9(5) . . ?
N4 C30 C29 117.1(6) . . ?
N4 C30 C31 121.5(7) . . ?
C31 C30 C29 121.3(6) . . ?
C32 C31 C30 118.4(8) . . ?
C33 C32 C31 120.5(8) . . ?
C32 C33 C34 118.6(8) . . ?
N4 C34 C33 123.0(8) . . ?

_smtbx_masks_special_details     ?
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 -0.491 0.000 0.000 283.9 25.7 ?
2 0.000 0.000 0.500 188.8 8.1 ?
3 0.000 0.500 0.000 22.9 3.6 ?


_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 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.635
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
