# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_SiMOF-1
_database_code_depnum_ccdc_archive 'CCDC 1994822'
loop_
_audit_author_name
_audit_author_address
'L Li'
;Tongji University
China
;
_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H23 N O10 Si Zn2'
_chemical_formula_sum            'C24 H23 N O10 Si Zn2'
_chemical_formula_weight         644.30

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'
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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.513(3)
_cell_length_b                   13.386(3)
_cell_length_c                   14.866(3)
_cell_angle_alpha                113.61(3)
_cell_angle_beta                 91.56(2)
_cell_angle_gamma                106.97(3)
_cell_volume                     2152.4(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5638
_cell_measurement_theta_min      2.241
_cell_measurement_theta_max      23.572

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.994
_exptl_crystal_F_000             656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    1.177
_shelx_estimated_absorpt_T_min   0.650
_shelx_estimated_absorpt_T_max   0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_T_max  0.670
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18444
_diffrn_reflns_av_unetI/netI     0.0981
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             8292
_reflns_number_gt                5860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+6.1885P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8292
_refine_ls_number_parameters     357
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0612
_refine_ls_wR_factor_ref         0.1464
_refine_ls_wR_factor_gt          0.1373
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Zn1 Zn 0.24820(4) 0.06004(4) 1.07248(4) 0.03455(15) Uani 1 1 d . . . . .
Zn2 Zn -0.03447(4) 0.08041(5) 1.09756(4) 0.03754(16) Uani 1 1 d . . . . .
Si1 Si 0.44921(10) 0.45687(11) 0.72022(8) 0.0339(3) Uani 1 1 d . . . . .
O1 O 0.2953(3) 0.1521(3) 0.9978(2) 0.0472(9) Uani 1 1 d . . . . .
O2 O 0.1417(3) 0.0587(3) 0.8794(2) 0.0482(9) Uani 1 1 d . . . . .
O3 O 0.3140(3) 0.1282(3) 0.2131(2) 0.0452(8) Uani 1 1 d . . . . .
O4 O 0.2822(3) 0.2863(3) 0.2213(2) 0.0438(8) Uani 1 1 d . . . . .
O5 O 0.1578(3) 0.8386(3) 0.8795(3) 0.0547(9) Uani 1 1 d . . . . .
O6 O 0.3039(3) 0.9305(3) 1.0043(2) 0.0489(9) Uani 1 1 d . . . . .
O7 O 0.5862(3) 0.5018(3) 0.7557(2) 0.0424(8) Uani 1 1 d . . . . .
H7 H 0.616866 0.552894 0.738541 0.064 Uiso 1 1 calc R U . . .
O8 O 0.0847(2) -0.0037(3) 1.0587(2) 0.0356(7) Uani 1 1 d . . . . .
H8 H 0.069482 -0.057044 1.078351 0.043 Uiso 1 1 d R U . . .
O9 O 0.0791(3) 0.2326(3) 1.0998(3) 0.0582(10) Uani 1 1 d . . . . .
H9B H 0.136821 0.212101 1.084252 0.070 Uiso 1 1 d R U . . .
H9C H 0.098844 0.274355 1.162080 0.070 Uiso 1 1 d R U . . .
O10 O 0.0209(4) 0.1516(4) 1.2521(3) 0.0693(12) Uani 1 1 d D U . . .
N1 N 0.0552(13) 0.1205(13) 1.3886(8) 0.133(3) Uani 0.571(7) 1 d D U P A 1
N1' N 0.0295(17) 0.2730(16) 1.4124(11) 0.133(3) Uani 0.429(7) 1 d D . P A 2
C1 C 0.2373(4) 0.1330(4) 0.9182(3) 0.0384(10) Uani 1 1 d . . . . .
C2 C 0.2894(4) 0.2097(4) 0.8675(3) 0.0408(11) Uani 1 1 d . . . . .
C3 C 0.2378(4) 0.1898(5) 0.7772(4) 0.0557(15) Uani 1 1 d . . . . .
H3 H 0.169772 0.129540 0.747146 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2867(4) 0.2598(5) 0.7284(4) 0.0508(14) Uani 1 1 d . . . . .
H4 H 0.251197 0.243876 0.666075 0.061 Uiso 1 1 calc R U . . .
C5 C 0.3864(4) 0.3516(4) 0.7725(3) 0.0382(10) Uani 1 1 d . . . . .
C6 C 0.4387(5) 0.3682(6) 0.8634(4) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.506859 0.428131 0.893952 0.087 Uiso 1 1 calc R U . . .
C7 C 0.3918(5) 0.2973(6) 0.9102(4) 0.073(2) Uani 1 1 d . . . . .
H7A H 0.429637 0.309281 0.970203 0.088 Uiso 1 1 calc R U . . .
C8 C 0.3128(4) 0.2302(4) 0.2610(3) 0.0380(10) Uani 1 1 d . . . . .
C9 C 0.3486(4) 0.2853(4) 0.3722(3) 0.0389(10) Uani 1 1 d . . . . .
C10 C 0.3399(4) 0.3932(4) 0.4289(3) 0.0436(11) Uani 1 1 d . . . . .
H10 H 0.314346 0.431787 0.397742 0.052 Uiso 1 1 calc R U . . .
C11 C 0.3690(4) 0.4437(4) 0.5318(3) 0.0446(11) Uani 1 1 d . . . . .
H11 H 0.362745 0.516077 0.568588 0.054 Uiso 1 1 calc R U . . .
C12 C 0.4078(4) 0.3876(4) 0.5816(3) 0.0359(10) Uani 1 1 d . . . . .
C13 C 0.4176(5) 0.2792(5) 0.5227(4) 0.0531(13) Uani 1 1 d . . . . .
H13 H 0.443880 0.240327 0.553159 0.064 Uiso 1 1 calc R U . . .
C14 C 0.3888(5) 0.2298(4) 0.4206(4) 0.0537(14) Uani 1 1 d . . . . .
H14 H 0.396343 0.158193 0.383294 0.064 Uiso 1 1 calc R U . . .
C15 C 0.2486(4) 0.8473(4) 0.9215(3) 0.0412(11) Uani 1 1 d . . . . .
C16 C 0.3007(4) 0.7563(4) 0.8718(3) 0.0382(10) Uani 1 1 d . . . . .
C17 C 0.2340(4) 0.6515(4) 0.7937(4) 0.0439(11) Uani 1 1 d . . . . .
H17 H 0.159281 0.640609 0.772167 0.053 Uiso 1 1 calc R U . . .
C18 C 0.2794(4) 0.5650(4) 0.7489(3) 0.0454(12) Uani 1 1 d . . . . .
H18 H 0.233349 0.494737 0.699291 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3927(4) 0.5798(4) 0.7759(3) 0.0358(10) Uani 1 1 d . . . . .
C20 C 0.4580(4) 0.6851(4) 0.8523(3) 0.0372(10) Uani 1 1 d . . . . .
H20 H 0.533622 0.697414 0.872200 0.045 Uiso 1 1 calc R U . . .
C21 C 0.4121(4) 0.7729(4) 0.8998(3) 0.0410(11) Uani 1 1 d . . . . .
H21 H 0.457326 0.842700 0.950551 0.049 Uiso 1 1 calc R U . . .
C22 C 0.0401(14) 0.0911(12) 1.2911(9) 0.123(4) Uani 0.571(7) 1 d D U P A 1
H22 H 0.044219 0.019460 1.249034 0.147 Uiso 0.571(7) 1 calc R U P A 1
C23 C 0.0996(18) 0.0581(15) 1.4332(13) 0.172(6) Uani 0.571(7) 1 d D U P A 1
H23A H 0.103509 0.093955 1.504052 0.259 Uiso 0.571(7) 1 calc R U P A 1
H23B H 0.050440 -0.020656 1.406939 0.259 Uiso 0.571(7) 1 calc R U P A 1
H23C H 0.174019 0.060173 1.417781 0.259 Uiso 0.571(7) 1 calc R U P A 1
C24 C 0.0312(19) 0.2247(16) 1.4541(13) 0.149(5) Uani 0.571(7) 1 d D U P A 1
H24A H 0.045347 0.236379 1.521991 0.224 Uiso 0.571(7) 1 calc R U P A 1
H24B H 0.079303 0.290295 1.446475 0.224 Uiso 0.571(7) 1 calc R U P A 1
H24C H -0.046622 0.215385 1.436694 0.224 Uiso 0.571(7) 1 calc R U P A 1
C22' C 0.0165(18) 0.2431(13) 1.3150(10) 0.123(4) Uani 0.429(7) 1 d D . P A 2
H22' H 0.003226 0.295149 1.293190 0.147 Uiso 0.429(7) 1 calc R U P A 2
C23' C 0.025(2) 0.3864(18) 1.4842(14) 0.172(6) Uani 0.429(7) 1 d D . P A 2
H23D H 0.036209 0.392639 1.550617 0.259 Uiso 0.429(7) 1 calc R U P A 2
H23E H 0.083886 0.447215 1.478234 0.259 Uiso 0.429(7) 1 calc R U P A 2
H23F H -0.047221 0.392752 1.470084 0.259 Uiso 0.429(7) 1 calc R U P A 2
C24' C 0.093(2) 0.225(2) 1.4591(18) 0.149(5) Uani 0.429(7) 1 d D . P A 2
H24D H 0.093080 0.257077 1.529480 0.224 Uiso 0.429(7) 1 calc R U P A 2
H24E H 0.058959 0.142478 1.431230 0.224 Uiso 0.429(7) 1 calc R U P A 2
H24F H 0.170176 0.243818 1.446940 0.224 Uiso 0.429(7) 1 calc R U 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
Zn1 O8 1.943(3) . ?
Zn1 O1 1.951(3) . ?
Zn1 O3 1.954(3) 1_556 ?
Zn1 O6 1.964(3) 1_545 ?
Zn1 Zn2 3.1570(15) 2_557 ?
Zn2 O8 2.080(3) . ?
Zn2 O5 2.094(4) 2_567 ?
Zn2 O9 2.103(4) . ?
Zn2 O10 2.108(4) . ?
Zn2 O2 2.112(3) 2_557 ?
Zn2 O8 2.116(3) 2_557 ?
Si1 O7 1.636(3) . ?
Si1 C5 1.864(5) . ?
Si1 C12 1.872(4) . ?
Si1 C19 1.874(5) . ?
O1 C1 1.264(5) . ?
O2 C1 1.249(5) . ?
O3 C8 1.267(6) . ?
O4 C8 1.254(6) . ?
O5 C15 1.232(6) . ?
O6 C15 1.280(6) . ?
O10 C22' 1.225(9) . ?
O10 C22 1.237(9) . ?
N1 C22 1.332(8) . ?
N1 C23 1.462(9) . ?
N1 C24 1.468(9) . ?
N1' C22' 1.329(9) . ?
N1' C24' 1.471(9) . ?
N1' C23' 1.483(9) . ?
C1 C2 1.517(6) . ?
C2 C3 1.362(7) . ?
C2 C7 1.379(7) . ?
C3 C4 1.419(7) . ?
C4 C5 1.383(6) . ?
C5 C6 1.388(7) . ?
C6 C7 1.398(7) . ?
C8 C9 1.505(6) . ?
C9 C10 1.388(7) . ?
C9 C14 1.397(7) . ?
C10 C11 1.388(6) . ?
C11 C12 1.410(7) . ?
C12 C13 1.407(7) . ?
C13 C14 1.377(7) . ?
C15 C16 1.491(7) . ?
C16 C21 1.371(7) . ?
C16 C17 1.404(6) . ?
C17 C18 1.376(7) . ?
C18 C19 1.397(7) . ?
C19 C20 1.393(6) . ?
C20 C21 1.400(7) . ?

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
O8 Zn1 O1 113.02(14) . . ?
O8 Zn1 O3 108.92(14) . 1_556 ?
O1 Zn1 O3 118.15(14) . 1_556 ?
O8 Zn1 O6 107.43(14) . 1_545 ?
O1 Zn1 O6 101.86(16) . 1_545 ?
O3 Zn1 O6 106.52(15) 1_556 1_545 ?
O8 Zn1 Zn2 40.97(9) . 2_557 ?
O1 Zn1 Zn2 84.68(9) . 2_557 ?
O3 Zn1 Zn2 149.76(10) 1_556 2_557 ?
O6 Zn1 Zn2 85.89(10) 1_545 2_557 ?
O8 Zn2 O5 173.81(13) . 2_567 ?
O8 Zn2 O9 91.37(14) . . ?
O5 Zn2 O9 87.53(15) 2_567 . ?
O8 Zn2 O10 94.97(16) . . ?
O5 Zn2 O10 91.06(17) 2_567 . ?
O9 Zn2 O10 87.18(17) . . ?
O8 Zn2 O2 90.58(13) . 2_557 ?
O5 Zn2 O2 91.47(15) 2_567 2_557 ?
O9 Zn2 O2 170.75(14) . 2_557 ?
O10 Zn2 O2 83.65(16) . 2_557 ?
O8 Zn2 O8 82.14(12) . 2_557 ?
O5 Zn2 O8 91.84(13) 2_567 2_557 ?
O9 Zn2 O8 93.39(14) . 2_557 ?
O10 Zn2 O8 177.07(17) . 2_557 ?
O2 Zn2 O8 95.83(13) 2_557 2_557 ?
O8 Zn2 Zn1 107.60(8) . 2_557 ?
O5 Zn2 Zn1 67.76(10) 2_567 2_557 ?
O9 Zn2 Zn1 118.39(11) . 2_557 ?
O10 Zn2 Zn1 144.53(12) . 2_557 ?
O2 Zn2 Zn1 69.46(9) 2_557 2_557 ?
O8 Zn2 Zn1 37.01(8) 2_557 2_557 ?
O7 Si1 C5 106.29(19) . . ?
O7 Si1 C12 112.72(19) . . ?
C5 Si1 C12 110.5(2) . . ?
O7 Si1 C19 110.26(19) . . ?
C5 Si1 C19 107.4(2) . . ?
C12 Si1 C19 109.4(2) . . ?
C1 O1 Zn1 123.1(3) . . ?
C1 O2 Zn2 136.6(3) . 2_557 ?
C8 O3 Zn1 113.3(3) . 1_554 ?
C15 O5 Zn2 140.6(3) . 2_567 ?
C15 O6 Zn1 120.4(3) . 1_565 ?
Zn1 O8 Zn2 129.80(16) . . ?
Zn1 O8 Zn2 102.01(13) . 2_557 ?
Zn2 O8 Zn2 97.86(12) . 2_557 ?
C22' O10 Zn2 126.8(9) . . ?
C22 O10 Zn2 120.5(7) . . ?
C22 N1 C23 123.5(11) . . ?
C22 N1 C24 117.5(11) . . ?
C23 N1 C24 118.9(11) . . ?
C22' N1' C24' 122.2(13) . . ?
C22' N1' C23' 121.3(13) . . ?
C24' N1' C23' 111.9(12) . . ?
O2 C1 O1 125.8(4) . . ?
O2 C1 C2 118.3(4) . . ?
O1 C1 C2 115.9(4) . . ?
C3 C2 C7 119.2(4) . . ?
C3 C2 C1 120.3(4) . . ?
C7 C2 C1 120.5(4) . . ?
C2 C3 C4 120.8(4) . . ?
C5 C4 C3 120.7(4) . . ?
C4 C5 C6 117.3(4) . . ?
C4 C5 Si1 123.7(3) . . ?
C6 C5 Si1 118.9(4) . . ?
C5 C6 C7 121.8(5) . . ?
C2 C7 C6 120.1(5) . . ?
O4 C8 O3 123.7(4) . . ?
O4 C8 C9 118.7(4) . . ?
O3 C8 C9 117.5(4) . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 C8 119.7(4) . . ?
C14 C9 C8 121.6(4) . . ?
C11 C10 C9 120.5(5) . . ?
C10 C11 C12 121.3(5) . . ?
C13 C12 C11 117.3(4) . . ?
C13 C12 Si1 121.4(4) . . ?
C11 C12 Si1 121.3(3) . . ?
C14 C13 C12 121.0(5) . . ?
C13 C14 C9 121.2(5) . . ?
O5 C15 O6 125.0(5) . . ?
O5 C15 C16 118.3(4) . . ?
O6 C15 C16 116.7(4) . . ?
C21 C16 C17 119.3(4) . . ?
C21 C16 C15 121.7(4) . . ?
C17 C16 C15 119.0(4) . . ?
C18 C17 C16 120.0(4) . . ?
C17 C18 C19 121.8(4) . . ?
C20 C19 C18 117.3(4) . . ?
C20 C19 Si1 121.6(4) . . ?
C18 C19 Si1 120.7(3) . . ?
C19 C20 C21 121.4(4) . . ?
C16 C21 C20 120.2(4) . . ?
O10 C22 N1 125.2(12) . . ?
O10 C22' N1' 124.4(14) . . ?

_refine_diff_density_max         1.116
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.101



####################################################################### 
# 
# 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_SiMOF-2
_database_code_depnum_ccdc_archive 'CCDC 1994823'
loop_
_audit_author_name
_audit_author_address
'L Li'
;Tongji University
China
;
_audit_update_record             
;
2020-04-04 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            Mn-TPCSiOH
_chemical_name_systematic        ?
_chemical_formula_moiety         'C45 H39 Mn3 N O18 Si2'
_chemical_formula_sum            'C45 H39 Mn3 N O18 Si2'
_chemical_formula_weight         1102.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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 21/n'
_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                   10.7672(2)
_cell_length_b                   25.0553(5)
_cell_length_c                   24.4048(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.3100(10)
_cell_angle_gamma                90
_cell_volume                     6514.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9966
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.44
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.223
_shelx_estimated_absorpt_T_min   0.054
_exptl_absorpt_coefficient_mu    5.493
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS

_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_unetI/netI     0.0704
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44590
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.512
_diffrn_reflns_theta_min         2.541
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8591
_reflns_number_total             11865
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.713
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         11984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.054
_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)+(0.0390P)²+15.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1497
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O4(H4A,H4B), O11(H11A,H11B), O10(H10A,H10B)
2.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C9(H9), C7(H7), C6(H6), C12(H12), C16(H16), C15(H15), C13(H13),
 C19(H19), C20(H20), C22(H22), C23(H23), C27(H27), C28(H28), C30(H30), C31(H31),
  C44(H44), C43(H43), C41(H41), C40(H40), C37(H37), C36(H36), C34(H34),
 C33(H33), C1(H1)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O14(H14)
;
_atom_sites_solution_hydrogens   mixed
_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 0.96893(7) 0.28350(3) 0.63274(3) 0.03230(18) Uani 1 1 d . . . . .
Si1 Si 0.62801(11) 0.43212(5) 0.31481(5) 0.0282(3) Uani 1 1 d . . . . .
C24 C 0.5685(4) 0.67648(18) 0.32440(18) 0.0310(10) Uani 1 1 d . . . . .
Mn2 Mn 0.64360(6) 0.24682(3) 0.62806(3) 0.02575(16) Uani 1 1 d . . . . .
Si2 Si 0.92646(13) 0.92563(5) 0.61339(5) 0.0349(3) Uani 1 1 d . . . . .
Mn3 Mn 0.60229(6) 0.78830(3) 0.29068(3) 0.02760(16) Uani 1 1 d . . . . .
O9 O 0.6341(3) 0.70551(12) 0.29629(13) 0.0349(7) Uani 1 1 d . . . . .
N1 N 1.2017(7) 0.2814(4) 0.5029(3) 0.112(3) Uani 1 1 d . . . . .
C4 C 0.7550(5) 0.3120(2) 0.53748(19) 0.0379(11) Uani 1 1 d . . . . .
O1 O 1.1324(4) 0.2890(2) 0.58951(17) 0.0636(12) Uani 1 1 d . . . . .
C5 C 0.7280(4) 0.34309(19) 0.48414(19) 0.0368(11) Uani 1 1 d . . . . .
O4 O 1.1083(3) 0.29874(18) 0.70423(17) 0.0624(12) Uani 1 1 d . . . . .
H4A H 1.074059 0.297707 0.736277 0.094 Uiso 1 1 d GR . . . .
H4B H 1.138415 0.332869 0.704308 0.094 Uiso 1 1 d GR . . . .
C10 C 0.6087(5) 0.3627(2) 0.4677(2) 0.0443(13) Uani 1 1 d . . . . .
H10 H 0.545599 0.357707 0.490656 0.053 Uiso 1 1 calc R . . . .
O8 O 0.4890(3) 0.69376(13) 0.35281(13) 0.0389(8) Uani 1 1 d . . . . .
C9 C 0.5802(5) 0.3896(2) 0.4180(2) 0.0463(13) Uani 1 1 d . . . . .
H9 H 0.497200 0.402432 0.407357 0.056 Uiso 1 1 calc R . . . .
O12 O 0.6544(3) 0.80618(17) 0.37421(14) 0.0503(10) Uani 1 1 d . . . . .
O13 O 0.4904(3) 0.80392(14) 0.42046(13) 0.0395(8) Uani 1 1 d . . . . .
C8 C 0.6686(4) 0.39839(17) 0.38354(18) 0.0315(10) Uani 1 1 d . . . . .
O11 O 0.7833(3) 0.81787(14) 0.27717(15) 0.0416(8) Uani 1 1 d . . . . .
H11A H 0.833557 0.791024 0.272133 0.062 Uiso 1 1 d GR . . . .
H11B H 0.820890 0.833487 0.307548 0.062 Uiso 1 1 d GR . . . .
C7 C 0.7890(5) 0.3779(2) 0.4006(2) 0.0478(14) Uani 1 1 d . . . . .
H7 H 0.852430 0.382464 0.377697 0.057 Uiso 1 1 calc R . . . .
O10 O 0.5560(4) 0.77888(18) 0.20022(14) 0.0591(11) Uani 1 1 d . . . . .
H10A H 0.496259 0.802232 0.186306 0.089 Uiso 1 1 d GR . . . .
H10B H 0.519688 0.747059 0.191427 0.089 Uiso 1 1 d GR . . . .
C6 C 0.8166(5) 0.3512(2) 0.4503(2) 0.0517(15) Uani 1 1 d . . . . .
H6 H 0.899280 0.338097 0.461173 0.062 Uiso 1 1 calc R . . . .
C12 C 0.4550(4) 0.35081(19) 0.27507(18) 0.0338(10) Uani 1 1 d . . . . .
H12 H 0.524100 0.327325 0.284274 0.041 Uiso 1 1 calc R . . . .
O5 O 0.7287(3) 0.41495(13) 0.27310(13) 0.0371(7) Uani 1 1 d . . . . .
H5 H 0.793082 0.434165 0.279549 0.056 Uiso 1 1 calc GR . . . .
C11 C 0.4721(4) 0.40567(18) 0.28421(17) 0.0297(10) Uani 1 1 d . . . . .
O14 O 1.0724(3) 0.90710(14) 0.61425(16) 0.0461(9) Uani 1 1 d . . . . .
H14 H 1.079131 0.874341 0.621386 0.069 Uiso 1 1 calc GR . . . .
C16 C 0.3685(4) 0.43891(18) 0.27117(19) 0.0357(11) Uani 1 1 d . . . . .
H16 H 0.378139 0.476290 0.276802 0.043 Uiso 1 1 calc R . . . .
O17 O 0.6953(3) 0.78820(12) 0.82043(12) 0.0338(7) Uani 1 1 d . . . . .
O18 O 0.6114(3) 0.86698(15) 0.83193(16) 0.0502(9) Uani 1 1 d . . . . .
O16 O 0.9909(3) 1.19856(12) 0.63924(14) 0.0371(7) Uani 1 1 d . . . . .
C15 C 0.2508(5) 0.41847(19) 0.2500(2) 0.0374(11) Uani 1 1 d . . . . .
H15 H 0.180792 0.441631 0.241647 0.045 Uiso 1 1 calc R . . . .
O15 O 0.7844(3) 1.19105(13) 0.61159(13) 0.0379(8) Uani 1 1 d . . . . .
C14 C 0.2371(4) 0.36387(19) 0.24118(17) 0.0305(10) Uani 1 1 d . . . . .
O3 O 0.6649(3) 0.29711(14) 0.55964(14) 0.0426(8) Uani 1 1 d . . . . .
C13 C 0.3399(4) 0.33018(18) 0.25301(18) 0.0329(10) Uani 1 1 d . . . . .
H13 H 0.330873 0.292997 0.245920 0.039 Uiso 1 1 calc R . . . .
O2 O 0.8698(3) 0.30372(15) 0.55480(13) 0.0468(9) Uani 1 1 d . . . . .
C17 C 0.1118(4) 0.34106(18) 0.22205(17) 0.0309(10) Uani 1 1 d . . . . .
C18 C 0.6193(4) 0.50601(17) 0.32055(17) 0.0298(10) Uani 1 1 d . . . . .
C19 C 0.5633(6) 0.5309(2) 0.3620(2) 0.0480(14) Uani 1 1 d . . . . .
H19 H 0.535106 0.509700 0.390071 0.058 Uiso 1 1 calc R . . . .
O6 O 0.1033(3) 0.29292(12) 0.20442(12) 0.0306(7) Uani 1 1 d . . . . .
C20 C 0.5480(5) 0.5853(2) 0.3632(2) 0.0445(13) Uani 1 1 d . . . . .
H20 H 0.508830 0.601095 0.391744 0.053 Uiso 1 1 calc R . . . .
O7 O 0.0139(3) 0.36699(14) 0.22692(15) 0.0445(9) Uani 1 1 d . . . . .
C21 C 0.5890(4) 0.61721(17) 0.32338(18) 0.0295(10) Uani 1 1 d . . . . .
C22 C 0.6433(5) 0.59402(19) 0.28153(19) 0.0364(11) Uani 1 1 d . . . . .
H22 H 0.671295 0.615720 0.253836 0.044 Uiso 1 1 calc R . . . .
C23 C 0.6571(5) 0.53915(19) 0.27972(19) 0.0360(11) Uani 1 1 d . . . . .
H23 H 0.693010 0.523608 0.250144 0.043 Uiso 1 1 calc R . . . .
C25 C 0.6006(5) 0.8164(2) 0.41514(18) 0.0348(11) Uani 1 1 d . . . . .
C26 C 0.6782(5) 0.84603(19) 0.46217(18) 0.0356(11) Uani 1 1 d . . . . .
C27 C 0.6249(5) 0.8626(2) 0.50783(19) 0.0420(12) Uani 1 1 d . . . . .
H27 H 0.538050 0.856960 0.508827 0.050 Uiso 1 1 calc R . . . .
C28 C 0.6976(5) 0.8873(2) 0.5517(2) 0.0440(12) Uani 1 1 d . . . . .
H28 H 0.659570 0.898154 0.582640 0.053 Uiso 1 1 calc R . . . .
C29 C 0.8251(5) 0.89671(19) 0.55202(19) 0.0359(11) Uani 1 1 d . . . . .
C30 C 0.8768(5) 0.8804(2) 0.5049(2) 0.0427(12) Uani 1 1 d . . . . .
H30 H 0.963288 0.886566 0.503365 0.051 Uiso 1 1 calc R . . . .
C31 C 0.8043(5) 0.8555(2) 0.46072(19) 0.0408(12) Uani 1 1 d . . . . .
H31 H 0.841222 0.844897 0.429354 0.049 Uiso 1 1 calc R . . . .
C39 C 0.8597(5) 0.90146(19) 0.67515(18) 0.0356(11) Uani 1 1 d . . . . .
C44 C 0.8715(5) 0.8470(2) 0.69031(19) 0.0379(11) Uani 1 1 d . . . . .
H44 H 0.918536 0.823872 0.670339 0.046 Uiso 1 1 calc R . . . .
C43 C 0.8157(4) 0.82670(19) 0.73388(18) 0.0355(11) Uani 1 1 d . . . . .
H43 H 0.824049 0.789895 0.743008 0.043 Uiso 1 1 calc R . . . .
C42 C 0.7472(4) 0.86032(18) 0.76436(18) 0.0323(10) Uani 1 1 d . . . . .
C45 C 0.6835(4) 0.8382(2) 0.8089(2) 0.0372(11) Uani 1 1 d . . . . .
C41 C 0.7365(5) 0.9134(2) 0.7502(2) 0.0442(12) Uani 1 1 d . . . . .
H41 H 0.690365 0.936527 0.770652 0.053 Uiso 1 1 calc R . . . .
C40 C 0.7917(5) 0.9342(2) 0.7064(2) 0.0463(13) Uani 1 1 d . . . . .
H40 H 0.783081 0.971157 0.697836 0.056 Uiso 1 1 calc R . . . .
C32 C 0.9200(5) 1.00008(19) 0.61284(18) 0.0351(11) Uani 1 1 d . . . . .
C37 C 1.0244(5) 1.03090(19) 0.63464(19) 0.0379(11) Uani 1 1 d . . . . .
H37 H 1.101595 1.013636 0.647622 0.045 Uiso 1 1 calc R . . . .
C36 C 1.0170(5) 1.08607(19) 0.6376(2) 0.0372(11) Uani 1 1 d . . . . .
H36 H 1.089159 1.106156 0.652152 0.045 Uiso 1 1 calc R . . . .
C35 C 0.9046(4) 1.11212(18) 0.61941(17) 0.0296(9) Uani 1 1 d . . . . .
C34 C 0.8002(5) 1.0820(2) 0.5974(2) 0.0428(12) Uani 1 1 d . . . . .
H34 H 0.722928 1.099335 0.584742 0.051 Uiso 1 1 calc R . . . .
C33 C 0.8083(5) 1.0270(2) 0.5938(2) 0.0466(13) Uani 1 1 d . . . . .
H33 H 0.736701 1.007139 0.578163 0.056 Uiso 1 1 calc R . . . .
C38 C 0.8923(4) 1.17143(18) 0.62383(18) 0.0317(10) Uani 1 1 d . . . . .
C1 C 1.1158(8) 0.2725(4) 0.5391(5) 0.113(4) Uani 1 1 d . . . . .
H1 H 1.041222 0.253355 0.525970 0.135 Uiso 1 1 calc R . . . .
C2 C 1.3199(7) 0.3106(4) 0.5231(4) 0.119(4) Uani 1 1 d . . . . .
H2A H 1.320725 0.320543 0.562031 0.179 Uiso 1 1 calc GR . . . .
H2B H 1.324629 0.342930 0.500889 0.179 Uiso 1 1 calc GR . . . .
H2C H 1.392022 0.287645 0.519775 0.179 Uiso 1 1 calc GR . . . .
C3 C 1.1773(14) 0.2614(5) 0.4429(4) 0.190(7) Uani 1 1 d . . . . .
H3A H 1.086646 0.257902 0.431142 0.285 Uiso 1 1 calc GR . . . .
H3B H 1.217448 0.226514 0.440403 0.285 Uiso 1 1 calc GR . . . .
H3C H 1.212072 0.286855 0.418687 0.285 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
Mn1 O1 2.183(4) . ?
Mn1 O4 2.165(4) . ?
Mn1 O17 2.243(3) 2_646 ?
Mn1 O18 2.466(4) 2_646 ?
Mn1 O16 2.145(3) 1_545 ?
Mn1 O2 2.104(3) . ?
Si1 C8 1.873(4) . ?
Si1 O5 1.648(3) . ?
Si1 C11 1.858(4) . ?
Si1 C18 1.860(4) . ?
C24 O9 1.280(5) . ?
C24 O8 1.254(5) . ?
C24 C21 1.502(6) . ?
Mn2 O8 2.160(3) 3_666 ?
Mn2 O13 2.146(3) 3_666 ?
Mn2 O17 2.243(3) 2_646 ?
Mn2 O15 2.142(3) 1_545 ?
Mn2 O3 2.131(3) . ?
Mn2 O6 2.211(3) 4_666 ?
Si2 O14 1.636(4) . ?
Si2 C29 1.867(5) . ?
Si2 C39 1.863(5) . ?
Si2 C32 1.867(5) . ?
Mn3 O9 2.104(3) . ?
Mn3 O12 2.084(3) . ?
Mn3 O11 2.155(3) . ?
Mn3 O10 2.204(3) . ?
Mn3 C17 2.636(5) 2 ?
Mn3 O6 2.237(3) 2 ?
Mn3 O7 2.341(3) 2 ?
N1 C1 1.385(11) . ?
N1 C2 1.488(10) . ?
N1 C3 1.537(11) . ?
C4 C5 1.509(6) . ?
C4 O3 1.235(6) . ?
C4 O2 1.264(6) . ?
O1 C1 1.286(12) . ?
C5 C10 1.380(7) . ?
C5 C6 1.365(7) . ?
O4 H4A 0.9122 . ?
O4 H4B 0.9143 . ?
C10 H10 0.9500 . ?
C10 C9 1.382(7) . ?
C9 H9 0.9500 . ?
C9 C8 1.376(7) . ?
O12 C25 1.252(6) . ?
O13 C25 1.251(6) . ?
C8 C7 1.400(6) . ?
O11 H11A 0.8830 . ?
O11 H11B 0.8830 . ?
C7 H7 0.9500 . ?
C7 C6 1.379(7) . ?
O10 H10A 0.8992 . ?
O10 H10B 0.9004 . ?
C6 H6 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.401(6) . ?
C12 C13 1.378(6) . ?
O5 H5 0.8400 . ?
C11 C16 1.391(6) . ?
O14 H14 0.8400 . ?
C16 H16 0.9500 . ?
C16 C15 1.395(6) . ?
O17 C45 1.287(6) . ?
O18 C45 1.251(6) . ?
O16 C38 1.270(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.389(6) . ?
O15 C38 1.258(5) . ?
C14 C13 1.388(6) . ?
C14 C17 1.478(6) . ?
C13 H13 0.9500 . ?
C17 O6 1.279(5) . ?
C17 O7 1.259(5) . ?
C18 C19 1.398(7) . ?
C18 C23 1.402(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.380(7) . ?
C21 C22 1.376(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C23 H23 0.9500 . ?
C25 C26 1.513(6) . ?
C26 C27 1.388(7) . ?
C26 C31 1.384(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(7) . ?
C29 C30 1.410(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.384(6) . ?
C31 H31 0.9500 . ?
C39 C44 1.414(6) . ?
C39 C40 1.398(7) . ?
C44 H44 0.9500 . ?
C44 C43 1.391(7) . ?
C43 H43 0.9500 . ?
C43 C42 1.402(7) . ?
C42 C45 1.474(7) . ?
C42 C41 1.376(7) . ?
C41 H41 0.9500 . ?
C41 C40 1.396(7) . ?
C40 H40 0.9500 . ?
C32 C37 1.403(6) . ?
C32 C33 1.398(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.387(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.390(6) . ?
C35 C34 1.396(6) . ?
C35 C38 1.497(6) . ?
C34 H34 0.9500 . ?
C34 C33 1.384(7) . ?
C33 H33 0.9500 . ?
C1 H1 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?

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
O1 Mn1 O17 173.18(16) . 2_646 ?
O1 Mn1 O18 117.61(16) . 2_646 ?
O4 Mn1 O1 82.24(16) . . ?
O4 Mn1 O17 94.95(14) . 2_646 ?
O4 Mn1 O18 78.81(15) . 2_646 ?
O17 Mn1 O18 55.62(12) 2_646 2_646 ?
O16 Mn1 O1 90.58(16) 1_545 . ?
O16 Mn1 O4 93.40(15) 1_545 . ?
O16 Mn1 O17 95.80(12) 1_545 2_646 ?
O16 Mn1 O18 148.91(13) 1_545 2_646 ?
O2 Mn1 O1 83.51(15) . . ?
O2 Mn1 O4 152.65(17) . . ?
O2 Mn1 O17 96.51(13) . 2_646 ?
O2 Mn1 O18 87.37(14) . 2_646 ?
O2 Mn1 O16 109.98(14) . 1_545 ?
O5 Si1 C8 110.3(2) . . ?
O5 Si1 C11 107.19(19) . . ?
O5 Si1 C18 110.6(2) . . ?
C11 Si1 C8 106.2(2) . . ?
C11 Si1 C18 109.4(2) . . ?
C18 Si1 C8 112.92(19) . . ?
O9 C24 C21 117.3(4) . . ?
O8 C24 O9 125.0(4) . . ?
O8 C24 C21 117.6(4) . . ?
O8 Mn2 O17 92.40(12) 3_666 2_646 ?
O8 Mn2 O6 84.95(12) 3_666 4_666 ?
O13 Mn2 O8 96.60(13) 3_666 3_666 ?
O13 Mn2 O17 170.59(13) 3_666 2_646 ?
O13 Mn2 O6 90.00(12) 3_666 4_666 ?
O15 Mn2 O8 176.39(13) 1_545 3_666 ?
O15 Mn2 O13 87.00(13) 1_545 3_666 ?
O15 Mn2 O17 84.03(12) 1_545 2_646 ?
O15 Mn2 O6 95.44(12) 1_545 4_666 ?
O3 Mn2 O8 84.90(13) . 3_666 ?
O3 Mn2 O13 93.31(13) . 3_666 ?
O3 Mn2 O17 90.21(12) . 2_646 ?
O3 Mn2 O15 94.56(13) . 1_545 ?
O3 Mn2 O6 169.61(13) . 4_666 ?
O6 Mn2 O17 88.05(11) 4_666 2_646 ?
O14 Si2 C29 110.4(2) . . ?
O14 Si2 C39 112.3(2) . . ?
O14 Si2 C32 108.6(2) . . ?
C39 Si2 C29 105.9(2) . . ?
C39 Si2 C32 108.2(2) . . ?
C32 Si2 C29 111.4(2) . . ?
O9 Mn3 O11 101.94(13) . . ?
O9 Mn3 O10 88.33(15) . . ?
O9 Mn3 C17 129.30(14) . 2 ?
O9 Mn3 O6 101.57(12) . 2 ?
O9 Mn3 O7 156.92(12) . 2 ?
O12 Mn3 O9 97.47(15) . . ?
O12 Mn3 O11 87.36(14) . . ?
O12 Mn3 O10 173.12(17) . . ?
O12 Mn3 C17 96.60(14) . 2 ?
O12 Mn3 O6 93.75(13) . 2 ?
O12 Mn3 O7 93.42(15) . 2 ?
O11 Mn3 O10 87.82(15) . . ?
O11 Mn3 C17 127.19(14) . 2 ?
O11 Mn3 O6 156.11(12) . 2 ?
O11 Mn3 O7 98.82(13) . 2 ?
O10 Mn3 C17 82.45(15) . 2 ?
O10 Mn3 O6 88.68(14) . 2 ?
O10 Mn3 O7 82.47(15) . 2 ?
O6 Mn3 C17 28.98(12) 2 2 ?
O6 Mn3 O7 57.29(11) 2 2 ?
O7 Mn3 C17 28.51(13) 2 2 ?
C24 O9 Mn3 119.9(3) . . ?
C1 N1 C2 119.1(8) . . ?
C1 N1 C3 121.1(10) . . ?
C2 N1 C3 119.8(9) . . ?
O3 C4 C5 117.9(4) . . ?
O3 C4 O2 126.6(4) . . ?
O2 C4 C5 115.5(4) . . ?
C1 O1 Mn1 115.6(5) . . ?
C10 C5 C4 119.4(5) . . ?
C6 C5 C4 122.3(4) . . ?
C6 C5 C10 118.2(4) . . ?
Mn1 O4 H4A 111.5 . . ?
Mn1 O4 H4B 111.8 . . ?
H4A O4 H4B 102.2 . . ?
C5 C10 H10 119.7 . . ?
C5 C10 C9 120.6(5) . . ?
C9 C10 H10 119.7 . . ?
C24 O8 Mn2 152.0(3) . 3_666 ?
C10 C9 H9 119.0 . . ?
C8 C9 C10 121.9(5) . . ?
C8 C9 H9 119.0 . . ?
C25 O12 Mn3 137.2(3) . . ?
C25 O13 Mn2 131.5(3) . 3_666 ?
C9 C8 Si1 121.8(4) . . ?
C9 C8 C7 116.9(4) . . ?
C7 C8 Si1 121.2(4) . . ?
Mn3 O11 H11A 110.2 . . ?
Mn3 O11 H11B 109.8 . . ?
H11A O11 H11B 103.8 . . ?
C8 C7 H7 119.6 . . ?
C6 C7 C8 120.8(5) . . ?
C6 C7 H7 119.6 . . ?
Mn3 O10 H10A 110.7 . . ?
Mn3 O10 H10B 111.2 . . ?
H10A O10 H10B 102.9 . . ?
C5 C6 C7 121.6(5) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C13 C12 C11 121.4(4) . . ?
Si1 O5 H5 109.5 . . ?
C12 C11 Si1 120.3(3) . . ?
C16 C11 Si1 121.7(3) . . ?
C16 C11 C12 117.9(4) . . ?
Si2 O14 H14 109.5 . . ?
C11 C16 H16 119.3 . . ?
C11 C16 C15 121.3(4) . . ?
C15 C16 H16 119.3 . . ?
Mn2 O17 Mn1 107.03(12) 2_656 2_656 ?
C45 O17 Mn1 95.9(3) . 2_656 ?
C45 O17 Mn2 128.1(3) . 2_656 ?
C45 O18 Mn1 86.6(3) . 2_656 ?
C38 O16 Mn1 115.5(3) . 1_565 ?
C16 C15 H15 120.3 . . ?
C14 C15 C16 119.3(4) . . ?
C14 C15 H15 120.3 . . ?
C38 O15 Mn2 149.9(3) . 1_565 ?
C15 C14 C17 120.1(4) . . ?
C13 C14 C15 120.2(4) . . ?
C13 C14 C17 119.6(4) . . ?
C4 O3 Mn2 134.6(3) . . ?
C12 C13 C14 119.8(4) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C4 O2 Mn1 133.3(3) . . ?
C14 C17 Mn3 166.9(3) . 2_545 ?
O6 C17 Mn3 57.9(2) . 2_545 ?
O6 C17 C14 119.3(4) . . ?
O7 C17 Mn3 62.6(2) . 2_545 ?
O7 C17 C14 120.6(4) . . ?
O7 C17 O6 119.9(4) . . ?
C19 C18 Si1 122.0(4) . . ?
C19 C18 C23 116.8(4) . . ?
C23 C18 Si1 120.9(3) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
C20 C19 H19 119.2 . . ?
Mn2 O6 Mn3 109.76(12) 4_565 2_545 ?
C17 O6 Mn2 134.0(3) . 4_565 ?
C17 O6 Mn3 93.1(3) . 2_545 ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.5(5) . . ?
C21 C20 H20 119.7 . . ?
C17 O7 Mn3 88.9(3) . 2_545 ?
C20 C21 C24 119.9(4) . . ?
C22 C21 C24 120.6(4) . . ?
C22 C21 C20 119.5(4) . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(4) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.3 . . ?
C22 C23 C18 121.5(4) . . ?
C22 C23 H23 119.3 . . ?
O12 C25 C26 115.9(4) . . ?
O13 C25 O12 126.0(4) . . ?
O13 C25 C26 118.1(4) . . ?
C27 C26 C25 120.6(4) . . ?
C31 C26 C25 120.1(4) . . ?
C31 C26 C27 119.3(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.0 . . ?
C27 C28 C29 122.0(5) . . ?
C29 C28 H28 119.0 . . ?
C28 C29 Si2 122.2(4) . . ?
C28 C29 C30 116.8(4) . . ?
C30 C29 Si2 120.9(4) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 H30 119.3 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C44 C39 Si2 119.7(4) . . ?
C40 C39 Si2 123.0(4) . . ?
C40 C39 C44 117.3(4) . . ?
C39 C44 H44 119.3 . . ?
C43 C44 C39 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C44 C43 H43 119.9 . . ?
C44 C43 C42 120.3(4) . . ?
C42 C43 H43 119.9 . . ?
C43 C42 C45 120.1(4) . . ?
C41 C42 C43 118.6(5) . . ?
C41 C42 C45 121.2(5) . . ?
O17 C45 C42 119.0(4) . . ?
O18 C45 O17 120.7(5) . . ?
O18 C45 C42 120.0(4) . . ?
C42 C41 H41 119.2 . . ?
C42 C41 C40 121.6(5) . . ?
C40 C41 H41 119.2 . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C37 C32 Si2 121.4(4) . . ?
C33 C32 Si2 120.9(4) . . ?
C33 C32 C37 117.6(4) . . ?
C32 C37 H37 119.3 . . ?
C36 C37 C32 121.3(4) . . ?
C36 C37 H37 119.3 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.3(4) . . ?
C35 C36 H36 119.8 . . ?
C36 C35 C34 119.0(4) . . ?
C36 C35 C38 121.7(4) . . ?
C34 C35 C38 119.3(4) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.5(5) . . ?
C33 C34 H34 119.7 . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(4) . . ?
C34 C33 H33 119.4 . . ?
O16 C38 C35 118.3(4) . . ?
O15 C38 O16 124.4(4) . . ?
O15 C38 C35 117.3(4) . . ?
N1 C1 H1 118.5 . . ?
O1 C1 N1 123.0(9) . . ?
O1 C1 H1 118.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.081 0.000 -0.002 1211 316 ' '
2 0.000 0.500 0.005 1209 316 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
