# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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. 
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data_mo_dh302h2_0m
_database_code_depnum_ccdc_archive 'CCDC 2091065'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H10 Cl8 N2 O4 Si'
_chemical_formula_sum            'C19 H10 Cl8 N2 O4 Si'
_chemical_formula_weight         641.98
_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 0.0033 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'
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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.3910(13)
_cell_length_b                   8.8970(8)
_cell_length_c                   36.446(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.241(3)
_cell_angle_gamma                90
_cell_volume                     4659.0(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9063
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.72
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.832
_shelx_estimated_absorpt_T_min   0.714
_exptl_absorpt_coefficient_mu    1.052
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1468 before and 0.0909 after correction. The Ratio of minimum to maximum transmission is 0.7872. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2560
_exptl_crystal_size_max          0.344
_exptl_crystal_size_mid          0.239
_exptl_crystal_size_min          0.182
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            89708
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.750
_diffrn_reflns_theta_min         2.239
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-III CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5316
_reflns_number_total             6036
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6036
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.152
_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)+(0.0314P)²+35.7086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1220
_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
2.a Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14), C16(H16), C15(H15)
2.b Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C18(H18A,H18B,H18C)
;
_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
Cl8 Cl 0.36818(6) 0.60287(9) 0.74775(2) 0.02273(16) Uani 1 1 d . . . . .
Cl7 Cl 0.40704(6) 0.35608(9) 0.80911(2) 0.02340(17) Uani 1 1 d . . . . .
Cl1 Cl 0.60619(5) 0.50119(9) 0.57927(2) 0.02315(16) Uani 1 1 d . . . . .
Cl3 Cl 0.45458(6) 0.14251(9) 0.47115(2) 0.02385(17) Uani 1 1 d . . . . .
Cl5 Cl 0.35623(6) -0.07571(9) 0.70468(2) 0.02437(17) Uani 1 1 d . . . . .
Cl2 Cl 0.61707(6) 0.34628(10) 0.50172(2) 0.02521(17) Uani 1 1 d . . . . .
Cl4 Cl 0.28474(6) 0.07900(10) 0.52057(2) 0.02521(17) Uani 1 1 d . . . . .
Cl6 Cl 0.39354(6) 0.01487(9) 0.78719(2) 0.02686(18) Uani 1 1 d . . . . .
Si1 Si 0.32023(6) 0.36170(10) 0.63115(2) 0.01757(17) Uani 1 1 d . . . . .
O1 O 0.42487(15) 0.4253(3) 0.61491(6) 0.0189(4) Uani 1 1 d . . . . .
O2 O 0.29555(15) 0.2653(3) 0.58993(6) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.33931(16) 0.4643(2) 0.67159(6) 0.0188(4) Uani 1 1 d . . . . .
O3 O 0.34508(16) 0.1953(3) 0.65432(6) 0.0200(4) Uani 1 1 d . . . . .
N1 N 0.18711(19) 0.3491(3) 0.63697(7) 0.0189(5) Uani 1 1 d . . . . .
N2 N 0.24401(18) 0.5516(3) 0.61103(7) 0.0190(5) Uani 1 1 d . . . . .
C1 C 0.4402(2) 0.3647(3) 0.58169(8) 0.0173(6) Uani 1 1 d . . . . .
C6 C 0.5178(2) 0.3873(4) 0.56177(8) 0.0188(6) Uani 1 1 d . . . . .
C12 C 0.3542(2) 0.3717(4) 0.70058(8) 0.0178(6) Uani 1 1 d . . . . .
C2 C 0.3676(2) 0.2724(4) 0.56800(8) 0.0184(6) Uani 1 1 d . . . . .
C7 C 0.3557(2) 0.2198(4) 0.69078(8) 0.0192(6) Uani 1 1 d . . . . .
C13 C 0.1598(2) 0.4778(4) 0.62110(8) 0.0197(6) Uani 1 1 d . . . . .
C10 C 0.3830(2) 0.3044(4) 0.76394(8) 0.0190(6) Uani 1 1 d . . . . .
C17 C 0.1249(2) 0.2517(4) 0.64944(9) 0.0226(6) Uani 1 1 d . . . . .
H17 H 0.145050 0.159946 0.660593 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3655(2) 0.1100(3) 0.71744(9) 0.0189(6) Uani 1 1 d . . . . .
C19 C 0.2593(2) 0.6970(4) 0.63102(9) 0.0235(6) Uani 1 1 d . . . . .
H19A H 0.254854 0.680499 0.657448 0.035 Uiso 1 1 calc R U . . .
H19B H 0.211879 0.769727 0.622333 0.035 Uiso 1 1 calc R U . . .
H19C H 0.321219 0.736080 0.626380 0.035 Uiso 1 1 calc R U . . .
C5 C 0.5219(2) 0.3168(4) 0.52745(8) 0.0192(6) Uani 1 1 d . . . . .
C4 C 0.4499(2) 0.2242(4) 0.51388(8) 0.0201(6) Uani 1 1 d . . . . .
C14 C 0.0682(2) 0.5204(4) 0.61646(9) 0.0234(6) Uani 1 1 d . . . . .
H14 H 0.050432 0.612867 0.605049 0.028 Uiso 1 1 calc R U . . .
C9 C 0.3800(2) 0.1527(4) 0.75423(9) 0.0202(6) Uani 1 1 d . . . . .
C11 C 0.3682(2) 0.4151(3) 0.73693(8) 0.0184(6) Uani 1 1 d . . . . .
C16 C 0.0307(2) 0.2868(4) 0.64581(9) 0.0243(7) Uani 1 1 d . . . . .
H16 H -0.014077 0.219193 0.654570 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3724(2) 0.1994(4) 0.53466(9) 0.0199(6) Uani 1 1 d . . . . .
C15 C 0.0024(2) 0.4212(4) 0.62932(9) 0.0250(7) Uani 1 1 d . . . . .
H15 H -0.061865 0.445596 0.626791 0.030 Uiso 1 1 calc R U . . .
C18 C 0.2443(2) 0.5807(4) 0.57090(9) 0.0248(7) Uani 1 1 d . . . . .
H18A H 0.305599 0.618225 0.564856 0.037 Uiso 1 1 calc R U . . .
H18B H 0.196760 0.655929 0.563937 0.037 Uiso 1 1 calc R U . . .
H18C H 0.230691 0.487205 0.557437 0.037 Uiso 1 1 calc R U . . .


_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
Cl8 C11 1.716(3) . ?
Cl7 C10 1.725(3) . ?
Cl1 C6 1.721(3) . ?
Cl3 C4 1.723(3) . ?
Cl5 C8 1.720(3) . ?
Cl2 C5 1.723(3) . ?
Cl4 C3 1.711(3) . ?
Cl6 C9 1.720(3) . ?
Si1 O1 1.743(2) . ?
Si1 O2 1.749(2) . ?
Si1 O4 1.742(2) . ?
Si1 O3 1.732(2) . ?
Si1 N1 1.942(3) . ?
Si1 N2 2.122(3) . ?
O1 C1 1.354(4) . ?
O2 C2 1.346(4) . ?
O4 C12 1.347(4) . ?
O3 C7 1.346(4) . ?
N1 C13 1.332(4) . ?
N1 C17 1.344(4) . ?
N2 C13 1.443(4) . ?
N2 C19 1.495(4) . ?
N2 C18 1.486(4) . ?
C1 C6 1.381(4) . ?
C1 C2 1.398(4) . ?
C6 C5 1.404(4) . ?
C12 C7 1.399(4) . ?
C12 C11 1.384(4) . ?
C2 C3 1.383(4) . ?
C7 C8 1.379(4) . ?
C13 C14 1.374(4) . ?
C10 C9 1.396(5) . ?
C10 C11 1.400(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.390(5) . ?
C8 C9 1.398(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C5 C4 1.393(4) . ?
C4 C3 1.400(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(5) . ?
C15 H15 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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 Si1 O2 90.27(11) . . ?
O1 Si1 N1 158.75(12) . . ?
O1 Si1 N2 93.67(11) . . ?
O2 Si1 N1 84.96(11) . . ?
O2 Si1 N2 91.03(11) . . ?
O4 Si1 O1 91.11(11) . . ?
O4 Si1 O2 176.73(12) . . ?
O4 Si1 N1 92.69(11) . . ?
O4 Si1 N2 85.93(11) . . ?
O3 Si1 O1 106.52(12) . . ?
O3 Si1 O2 91.49(11) . . ?
O3 Si1 O4 90.96(11) . . ?
O3 Si1 N1 94.32(12) . . ?
O3 Si1 N2 159.64(11) . . ?
N1 Si1 N2 65.79(11) . . ?
C1 O1 Si1 111.19(19) . . ?
C2 O2 Si1 111.2(2) . . ?
C12 O4 Si1 110.72(19) . . ?
C7 O3 Si1 110.6(2) . . ?
C13 N1 Si1 99.9(2) . . ?
C13 N1 C17 121.0(3) . . ?
C17 N1 Si1 139.0(2) . . ?
C13 N2 Si1 88.55(18) . . ?
C13 N2 C19 111.9(2) . . ?
C13 N2 C18 112.3(3) . . ?
C19 N2 Si1 117.5(2) . . ?
C18 N2 Si1 116.7(2) . . ?
C18 N2 C19 108.7(3) . . ?
O1 C1 C6 126.1(3) . . ?
O1 C1 C2 113.4(3) . . ?
C6 C1 C2 120.5(3) . . ?
C1 C6 Cl1 119.6(2) . . ?
C1 C6 C5 118.7(3) . . ?
C5 C6 Cl1 121.7(2) . . ?
O4 C12 C7 113.2(3) . . ?
O4 C12 C11 126.0(3) . . ?
C11 C12 C7 120.7(3) . . ?
O2 C2 C1 113.6(3) . . ?
O2 C2 C3 125.3(3) . . ?
C3 C2 C1 121.1(3) . . ?
O3 C7 C12 113.9(3) . . ?
O3 C7 C8 125.6(3) . . ?
C8 C7 C12 120.4(3) . . ?
N1 C13 N2 105.7(3) . . ?
N1 C13 C14 123.2(3) . . ?
C14 C13 N2 131.1(3) . . ?
C9 C10 Cl7 120.1(2) . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 Cl7 119.9(2) . . ?
N1 C17 H17 120.4 . . ?
N1 C17 C16 119.2(3) . . ?
C16 C17 H17 120.4 . . ?
C7 C8 Cl5 119.1(2) . . ?
C7 C8 C9 119.2(3) . . ?
C9 C8 Cl5 121.7(2) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 C5 Cl2 119.5(2) . . ?
C4 C5 Cl2 119.7(2) . . ?
C4 C5 C6 120.8(3) . . ?
C5 C4 Cl3 120.2(2) . . ?
C5 C4 C3 120.0(3) . . ?
C3 C4 Cl3 119.7(2) . . ?
C13 C14 H14 121.7 . . ?
C13 C14 C15 116.7(3) . . ?
C15 C14 H14 121.7 . . ?
C10 C9 Cl6 120.8(2) . . ?
C10 C9 C8 120.5(3) . . ?
C8 C9 Cl6 118.8(2) . . ?
C12 C11 Cl8 119.3(2) . . ?
C12 C11 C10 119.0(3) . . ?
C10 C11 Cl8 121.7(2) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.7(3) . . ?
C15 C16 H16 120.2 . . ?
C2 C3 Cl4 119.0(2) . . ?
C2 C3 C4 118.8(3) . . ?
C4 C3 Cl4 122.1(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
Cl7 C10 C9 Cl6 3.7(4) . . . . ?
Cl7 C10 C9 C8 -176.6(2) . . . . ?
Cl7 C10 C11 Cl8 -2.8(4) . . . . ?
Cl7 C10 C11 C12 176.4(2) . . . . ?
Cl1 C6 C5 Cl2 -0.9(4) . . . . ?
Cl1 C6 C5 C4 179.5(3) . . . . ?
Cl3 C4 C3 Cl4 4.8(4) . . . . ?
Cl3 C4 C3 C2 -176.6(2) . . . . ?
Cl5 C8 C9 Cl6 2.7(4) . . . . ?
Cl5 C8 C9 C10 -177.1(2) . . . . ?
Cl2 C5 C4 Cl3 -1.4(4) . . . . ?
Cl2 C5 C4 C3 179.9(3) . . . . ?
Si1 O1 C1 C6 -177.7(3) . . . . ?
Si1 O1 C1 C2 2.6(3) . . . . ?
Si1 O2 C2 C1 -5.4(3) . . . . ?
Si1 O2 C2 C3 175.5(3) . . . . ?
Si1 O4 C12 C7 3.3(3) . . . . ?
Si1 O4 C12 C11 -177.4(3) . . . . ?
Si1 O3 C7 C12 -6.5(3) . . . . ?
Si1 O3 C7 C8 172.3(3) . . . . ?
Si1 N1 C13 N2 -2.9(2) . . . . ?
Si1 N1 C13 C14 176.8(3) . . . . ?
Si1 N1 C17 C16 -175.2(2) . . . . ?
Si1 N2 C13 N1 2.6(2) . . . . ?
Si1 N2 C13 C14 -177.1(3) . . . . ?
O1 Si1 O2 C2 5.7(2) . . . . ?
O1 Si1 O4 C12 -112.3(2) . . . . ?
O1 Si1 O3 C7 98.4(2) . . . . ?
O1 C1 C6 Cl1 0.4(5) . . . . ?
O1 C1 C6 C5 -179.3(3) . . . . ?
O1 C1 C2 O2 1.9(4) . . . . ?
O1 C1 C2 C3 -178.9(3) . . . . ?
O2 Si1 O1 C1 -4.6(2) . . . . ?
O2 Si1 O3 C7 -170.9(2) . . . . ?
O2 C2 C3 Cl4 -4.8(5) . . . . ?
O2 C2 C3 C4 176.5(3) . . . . ?
O4 Si1 O1 C1 178.3(2) . . . . ?
O4 Si1 O3 C7 6.9(2) . . . . ?
O4 C12 C7 O3 2.1(4) . . . . ?
O4 C12 C7 C8 -176.7(3) . . . . ?
O4 C12 C11 Cl8 -0.6(4) . . . . ?
O4 C12 C11 C10 -179.8(3) . . . . ?
O3 Si1 O1 C1 87.0(2) . . . . ?
O3 Si1 O2 C2 -100.9(2) . . . . ?
O3 Si1 O4 C12 -5.8(2) . . . . ?
O3 C7 C8 Cl5 -4.7(4) . . . . ?
O3 C7 C8 C9 177.2(3) . . . . ?
N1 Si1 O1 C1 -81.3(4) . . . . ?
N1 Si1 O2 C2 164.9(2) . . . . ?
N1 Si1 O4 C12 88.6(2) . . . . ?
N1 Si1 O3 C7 -85.8(2) . . . . ?
N1 C13 C14 C15 0.0(5) . . . . ?
N1 C17 C16 C15 0.2(5) . . . . ?
N2 Si1 O1 C1 -95.7(2) . . . . ?
N2 Si1 O2 C2 99.3(2) . . . . ?
N2 Si1 O4 C12 154.1(2) . . . . ?
N2 Si1 O3 C7 -73.9(4) . . . . ?
N2 C13 C14 C15 179.6(3) . . . . ?
C1 C6 C5 Cl2 178.8(2) . . . . ?
C1 C6 C5 C4 -0.8(5) . . . . ?
C1 C2 C3 Cl4 176.1(2) . . . . ?
C1 C2 C3 C4 -2.6(5) . . . . ?
C6 C1 C2 O2 -177.9(3) . . . . ?
C6 C1 C2 C3 1.3(5) . . . . ?
C6 C5 C4 Cl3 178.2(2) . . . . ?
C6 C5 C4 C3 -0.5(5) . . . . ?
C12 C7 C8 Cl5 174.0(2) . . . . ?
C12 C7 C8 C9 -4.1(5) . . . . ?
C2 C1 C6 Cl1 -179.9(2) . . . . ?
C2 C1 C6 C5 0.4(5) . . . . ?
C7 C12 C11 Cl8 178.7(2) . . . . ?
C7 C12 C11 C10 -0.5(5) . . . . ?
C7 C8 C9 Cl6 -179.3(2) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C13 N1 C17 C16 -0.4(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C17 N1 C13 N2 -179.4(3) . . . . ?
C17 N1 C13 C14 0.3(5) . . . . ?
C17 C16 C15 C14 0.0(5) . . . . ?
C19 N2 C13 N1 -116.6(3) . . . . ?
C19 N2 C13 C14 63.7(4) . . . . ?
C5 C4 C3 Cl4 -176.4(3) . . . . ?
C5 C4 C3 C2 2.2(5) . . . . ?
C9 C10 C11 Cl8 178.3(2) . . . . ?
C9 C10 C11 C12 -2.5(5) . . . . ?
C11 C12 C7 O3 -177.3(3) . . . . ?
C11 C12 C7 C8 3.9(5) . . . . ?
C11 C10 C9 Cl6 -177.4(2) . . . . ?
C11 C10 C9 C8 2.3(5) . . . . ?
C18 N2 C13 N1 120.9(3) . . . . ?
C18 N2 C13 C14 -58.7(4) . . . . ?

_olex2_date_sample_data_collection 2019-12-04
_olex2_date_sample_submission    2019-12-04
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dh400_0m
_database_code_depnum_ccdc_archive 'CCDC 2091077'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H23 Cl8 O5 P Si, C H2 Cl2'
_chemical_formula_sum            'C39 H25 Cl10 O5 P Si'
_chemical_formula_weight         987.15
_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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   11.9675(9)
_cell_length_b                   12.4047(10)
_cell_length_c                   16.8129(13)
_cell_angle_alpha                94.060(3)
_cell_angle_beta                 106.632(3)
_cell_angle_gamma                117.844(3)
_cell_volume                     2052.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9662
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.939
_shelx_estimated_absorpt_T_min   0.814
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1012 before and 0.0696 after correction.
The Ratio of minimum to maximum transmission is 0.7949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             996
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 2.00 0.0810
3.00 0.00 -2.00 0.0700
1.00 -1.00 -3.00 0.0490
-1.00 1.00 3.00 0.0320
-2.00 4.00 -1.00 0.0730
2.00 -4.00 1.00 0.1020
0.00 0.00 -1.00 0.0520
0.00 0.00 1.00 0.0310
4.00 -3.00 1.00 0.0370
-4.00 3.00 0.00 0.0350

_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            83194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.262
_diffrn_reflns_theta_min         2.003
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8071
_reflns_number_total             9087
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.723
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9087
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.043
_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)+(0.0338P)²+2.0665P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0843
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl10-C39 \\sim Cl11-C39
 with sigma of 0.02
3. Others
 Sof(H39C)=Sof(H39D)=Sof(Cl11)=1-FVAR(1)
 Sof(Cl10)=Sof(H39A)=Sof(H39B)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C13(H13)
4.b Secondary CH2 refined with riding coordinates:
 C39(H39A,H39B), C39(H39C,H39D)
4.c Aromatic/amide H refined with riding coordinates:
 C22(H22), C34(H34), C26(H26), C15(H15), C19(H19), C25(H25), C24(H24),
 C18(H18), C28(H28), C32(H32), C16(H16), C23(H23), C38(H38), C29(H29), C36(H36),
  C35(H35), C37(H37), C31(H31), C30(H30)
4.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
Cl5 Cl 0.78701(5) 0.73056(4) 0.62578(3) 0.02432(10) Uani 1 1 d . . . . .
Cl8 Cl 0.48837(5) 0.21346(4) 0.36108(3) 0.02504(10) Uani 1 1 d . . . . .
Cl4 Cl 0.53233(5) 0.97212(4) 0.29151(3) 0.02743(11) Uani 1 1 d . . . . .
Cl6 Cl 0.76816(5) 0.49139(5) 0.69034(3) 0.02657(11) Uani 1 1 d . . . . .
Cl7 Cl 0.63060(5) 0.23515(5) 0.55672(3) 0.02778(11) Uani 1 1 d . . . . .
P1 P 0.92847(5) 0.67615(4) 0.28052(3) 0.01593(10) Uani 1 1 d . . . . .
Cl2 Cl 0.33630(5) 0.72562(5) -0.04183(3) 0.02830(11) Uani 1 1 d . . . . .
Si1 Si 0.57930(5) 0.61659(4) 0.32141(3) 0.01480(10) Uani 1 1 d . . . . .
Cl3 Cl 0.42904(6) 0.96552(5) 0.09485(3) 0.03101(12) Uani 1 1 d . . . . .
Cl1 Cl 0.34657(6) 0.49492(5) 0.01832(3) 0.03113(12) Uani 1 1 d . . . . .
Cl9 Cl 0.41050(6) 0.25302(6) 0.12089(4) 0.03712(13) Uani 1 1 d . . . . .
Cl10 Cl 0.1303(3) 0.1213(3) 0.1085(4) 0.0551(10) Uani 0.58(2) 1 d D . P A 1
O5 O 0.73122(12) 0.66660(12) 0.31549(8) 0.0176(2) Uani 1 1 d . . . . .
O4 O 0.51903(13) 0.46322(11) 0.32995(8) 0.0179(3) Uani 1 1 d . . . . .
O2 O 0.54800(13) 0.73865(11) 0.31937(8) 0.0174(2) Uani 1 1 d . . . . .
O1 O 0.47646(13) 0.55259(11) 0.21271(8) 0.0174(2) Uani 1 1 d . . . . .
O3 O 0.63985(13) 0.66610(11) 0.43268(8) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.49405(18) 0.74431(16) 0.23864(11) 0.0172(3) Uani 1 1 d . . . . .
C8 C 0.57538(18) 0.45843(17) 0.41089(11) 0.0175(3) Uani 1 1 d . . . . .
C21 C 0.88865(18) 0.52897(16) 0.30837(11) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.64349(18) 0.57428(17) 0.46939(11) 0.0170(3) Uani 1 1 d . . . . .
C1 C 0.45297(18) 0.63764(16) 0.17764(11) 0.0174(3) Uani 1 1 d . . . . .
C4 C 0.43461(19) 0.83818(17) 0.12641(12) 0.0219(4) Uani 1 1 d . . . . .
C9 C 0.56984(18) 0.35335(17) 0.43630(12) 0.0190(4) Uani 1 1 d . . . . .
C27 C 1.04371(18) 0.80140(16) 0.37395(11) 0.0189(3) Uani 1 1 d . . . . .
C3 C 0.48322(19) 0.84392(17) 0.21429(12) 0.0202(4) Uani 1 1 d . . . . .
C14 C 0.78760(18) 0.79837(17) 0.21599(11) 0.0175(3) Uani 1 1 d . . . . .
C6 C 0.39913(19) 0.62908(17) 0.09159(11) 0.0200(4) Uani 1 1 d . . . . .
C13 C 0.76812(18) 0.67869(16) 0.24281(11) 0.0169(3) Uani 1 1 d . . . . .
H13 H 0.698426 0.604173 0.194240 0.020 Uiso 1 1 calc R U . . .
C12 C 0.70435(18) 0.58622(17) 0.55522(11) 0.0190(4) Uani 1 1 d . . . . .
C22 C 0.98263(19) 0.52206(18) 0.37629(12) 0.0217(4) Uani 1 1 d . . . . .
H22 H 1.066266 0.595766 0.409511 0.026 Uiso 1 1 calc R U . . .
C34 C 1.01609(19) 0.59295(19) 0.16840(12) 0.0224(4) Uani 1 1 d . . . . .
H34 H 0.995756 0.523344 0.193798 0.027 Uiso 1 1 calc R U . . .
C26 C 0.76523(19) 0.42005(17) 0.25922(12) 0.0214(4) Uani 1 1 d . . . . .
H26 H 0.701233 0.424737 0.212932 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7427(2) 0.79830(18) 0.12955(12) 0.0220(4) Uani 1 1 d . . . . .
H15 H 0.697616 0.722136 0.087019 0.026 Uiso 1 1 calc R U . . .
C19 C 0.85050(19) 0.91062(17) 0.27729(11) 0.0199(4) Uani 1 1 d . . . . .
H19 H 0.879666 0.911892 0.336362 0.024 Uiso 1 1 calc R U . . .
C10 C 0.63271(19) 0.36436(18) 0.52380(12) 0.0210(4) Uani 1 1 d . . . . .
C25 C 0.7374(2) 0.30578(18) 0.27867(13) 0.0244(4) Uani 1 1 d . . . . .
H25 H 0.654227 0.231639 0.245448 0.029 Uiso 1 1 calc R U . . .
C33 C 0.99648(18) 0.68830(18) 0.19712(11) 0.0197(4) Uani 1 1 d . . . . .
C24 C 0.8309(2) 0.29918(18) 0.34671(13) 0.0256(4) Uani 1 1 d . . . . .
H24 H 0.810930 0.220614 0.360160 0.031 Uiso 1 1 calc R U . . .
C11 C 0.69682(18) 0.47901(18) 0.58240(12) 0.0203(4) Uani 1 1 d . . . . .
C5 C 0.39344(19) 0.73214(18) 0.06607(12) 0.0210(4) Uani 1 1 d . . . . .
C18 C 0.8706(2) 1.02027(18) 0.25241(12) 0.0224(4) Uani 1 1 d . . . . .
H18 H 0.913803 1.096183 0.294866 0.027 Uiso 1 1 calc R U . . .
C28 C 1.0052(2) 0.80108(18) 0.44548(12) 0.0214(4) Uani 1 1 d . . . . .
H28 H 0.924107 0.731743 0.445529 0.026 Uiso 1 1 calc R U . . .
C32 C 1.1652(2) 0.90191(19) 0.37530(13) 0.0265(4) Uani 1 1 d . . . . .
H32 H 1.192813 0.902037 0.327635 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7636(2) 0.9091(2) 0.10557(12) 0.0260(4) Uani 1 1 d . . . . .
H16 H 0.732744 0.907799 0.046591 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8288(2) 1.02155(19) 0.16630(12) 0.0238(4) Uani 1 1 d . . . . .
C23 C 0.9530(2) 0.40663(19) 0.39501(13) 0.0256(4) Uani 1 1 d . . . . .
H23 H 1.016787 0.401321 0.441096 0.031 Uiso 1 1 calc R U . . .
C38 C 1.0268(2) 0.79137(19) 0.16004(13) 0.0246(4) Uani 1 1 d . . . . .
H38 H 1.015057 0.857410 0.180296 0.030 Uiso 1 1 calc R U . . .
C29 C 1.0861(2) 0.90224(19) 0.51569(12) 0.0278(4) Uani 1 1 d . . . . .
H29 H 1.059579 0.902758 0.563790 0.033 Uiso 1 1 calc R U . . .
C36 C 1.0927(2) 0.7000(2) 0.06444(13) 0.0304(5) Uani 1 1 d . . . . .
H36 H 1.124071 0.703086 0.018289 0.036 Uiso 1 1 calc R U . . .
C35 C 1.0655(2) 0.5997(2) 0.10249(13) 0.0277(4) Uani 1 1 d . . . . .
H35 H 1.080682 0.535491 0.083479 0.033 Uiso 1 1 calc R U . . .
C37 C 1.0744(2) 0.7958(2) 0.09315(14) 0.0299(4) Uani 1 1 d . . . . .
H37 H 1.094409 0.864790 0.067138 0.036 Uiso 1 1 calc R U . . .
C31 C 1.2452(2) 1.0019(2) 0.44743(15) 0.0361(5) Uani 1 1 d . . . . .
H31 H 1.328374 1.070223 0.449064 0.043 Uiso 1 1 calc R U . . .
C39 C 0.2901(2) 0.2603(2) 0.15913(15) 0.0331(5) Uani 1 1 d D . . . .
H39A H 0.320002 0.269711 0.221817 0.040 Uiso 0.58(2) 1 calc R U P A 1
H39B H 0.282618 0.334087 0.147035 0.040 Uiso 0.58(2) 1 calc R U P A 1
H39C H 0.332899 0.294549 0.221884 0.040 Uiso 0.42(2) 1 calc R U P A 2
H39D H 0.266351 0.319883 0.133812 0.040 Uiso 0.42(2) 1 calc R U P A 2
C30 C 1.2051(2) 1.00275(19) 0.51665(14) 0.0342(5) Uani 1 1 d . . . . .
H30 H 1.259406 1.072453 0.564924 0.041 Uiso 1 1 calc R U . . .
C20 C 0.8523(3) 1.1418(2) 0.14080(15) 0.0351(5) Uani 1 1 d . . . . .
H20A H 0.786748 1.162603 0.150272 0.053 Uiso 1 1 calc R U . . .
H20B H 0.840814 1.131642 0.080143 0.053 Uiso 1 1 calc R U . . .
H20C H 0.944477 1.209758 0.175354 0.053 Uiso 1 1 calc R U . . .
Cl11 Cl 0.1439(9) 0.1199(4) 0.1373(11) 0.0836(19) Uani 0.42(2) 1 d D . 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
Cl5 C12 1.7218(19) . ?
Cl8 C9 1.7216(19) . ?
Cl4 C3 1.7198(19) . ?
Cl6 C11 1.7311(18) . ?
Cl7 C10 1.7239(19) . ?
P1 C21 1.7932(18) . ?
P1 C27 1.7877(18) . ?
P1 C13 1.8570(18) . ?
P1 C33 1.7944(18) . ?
Cl2 C5 1.7270(18) . ?
Si1 O5 1.6611(13) . ?
Si1 O4 1.7253(13) . ?
Si1 O2 1.7216(13) . ?
Si1 O1 1.7547(13) . ?
Si1 O3 1.7457(13) . ?
Cl3 C4 1.7258(19) . ?
Cl1 C6 1.7237(19) . ?
Cl9 C39 1.773(2) . ?
Cl10 C39 1.771(4) . ?
O5 C13 1.408(2) . ?
O4 C8 1.354(2) . ?
O2 C2 1.348(2) . ?
O1 C1 1.345(2) . ?
O3 C7 1.346(2) . ?
C2 C1 1.399(2) . ?
C2 C3 1.379(3) . ?
C8 C7 1.394(3) . ?
C8 C9 1.378(2) . ?
C21 C22 1.395(3) . ?
C21 C26 1.403(3) . ?
C7 C12 1.379(2) . ?
C1 C6 1.378(2) . ?
C4 C3 1.407(3) . ?
C4 C5 1.386(3) . ?
C9 C10 1.411(3) . ?
C27 C28 1.405(3) . ?
C27 C32 1.397(3) . ?
C14 C13 1.514(2) . ?
C14 C15 1.397(2) . ?
C14 C19 1.393(3) . ?
C6 C5 1.402(3) . ?
C13 H13 1.0000 . ?
C12 C11 1.408(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.390(3) . ?
C34 C35 1.388(3) . ?
C26 H26 0.9500 . ?
C26 C25 1.383(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C10 C11 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.390(3) . ?
C33 C38 1.401(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.394(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.392(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 C20 1.503(3) . ?
C23 H23 0.9500 . ?
C38 H38 0.9500 . ?
C38 C37 1.392(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.382(3) . ?
C36 H36 0.9500 . ?
C36 C35 1.384(3) . ?
C36 C37 1.383(3) . ?
C35 H35 0.9500 . ?
C37 H37 0.9500 . ?
C31 H31 0.9500 . ?
C31 C30 1.381(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 H39C 0.9900 . ?
C39 H39D 0.9900 . ?
C39 Cl11 1.710(5) . ?
C30 H30 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
C21 P1 C13 107.14(8) . . ?
C21 P1 C33 109.59(9) . . ?
C27 P1 C21 109.23(8) . . ?
C27 P1 C13 108.29(8) . . ?
C27 P1 C33 112.13(9) . . ?
C33 P1 C13 110.33(8) . . ?
O5 Si1 O4 106.13(7) . . ?
O5 Si1 O2 108.26(7) . . ?
O5 Si1 O1 100.41(6) . . ?
O5 Si1 O3 94.94(6) . . ?
O4 Si1 O1 86.03(6) . . ?
O4 Si1 O3 89.42(6) . . ?
O2 Si1 O4 145.57(7) . . ?
O2 Si1 O1 89.26(6) . . ?
O2 Si1 O3 86.22(6) . . ?
O3 Si1 O1 164.64(7) . . ?
C13 O5 Si1 128.78(11) . . ?
C8 O4 Si1 111.03(11) . . ?
C2 O2 Si1 111.67(11) . . ?
C1 O1 Si1 110.77(11) . . ?
C7 O3 Si1 110.75(11) . . ?
O2 C2 C1 112.81(15) . . ?
O2 C2 C3 126.18(16) . . ?
C3 C2 C1 120.95(16) . . ?
O4 C8 C7 112.78(15) . . ?
O4 C8 C9 125.86(17) . . ?
C9 C8 C7 121.37(17) . . ?
C22 C21 P1 120.00(14) . . ?
C22 C21 C26 120.24(17) . . ?
C26 C21 P1 119.70(14) . . ?
O3 C7 C8 112.90(15) . . ?
O3 C7 C12 126.40(17) . . ?
C12 C7 C8 120.70(16) . . ?
O1 C1 C2 112.78(15) . . ?
O1 C1 C6 126.55(16) . . ?
C6 C1 C2 120.64(16) . . ?
C3 C4 Cl3 119.16(15) . . ?
C5 C4 Cl3 120.50(14) . . ?
C5 C4 C3 120.34(17) . . ?
C8 C9 Cl8 119.54(14) . . ?
C8 C9 C10 118.57(17) . . ?
C10 C9 Cl8 121.88(14) . . ?
C28 C27 P1 118.14(14) . . ?
C32 C27 P1 121.79(15) . . ?
C32 C27 C28 119.95(17) . . ?
C2 C3 Cl4 119.39(14) . . ?
C2 C3 C4 118.56(17) . . ?
C4 C3 Cl4 122.04(14) . . ?
C15 C14 C13 120.74(16) . . ?
C19 C14 C13 120.43(15) . . ?
C19 C14 C15 118.83(17) . . ?
C1 C6 Cl1 119.36(14) . . ?
C1 C6 C5 118.79(17) . . ?
C5 C6 Cl1 121.81(14) . . ?
P1 C13 H13 109.9 . . ?
O5 C13 P1 101.50(11) . . ?
O5 C13 C14 112.78(14) . . ?
O5 C13 H13 109.9 . . ?
C14 C13 P1 112.47(12) . . ?
C14 C13 H13 109.9 . . ?
C7 C12 Cl5 119.49(14) . . ?
C7 C12 C11 118.56(17) . . ?
C11 C12 Cl5 121.95(14) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.50(18) . . ?
C23 C22 H22 120.2 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C35 C34 C33 119.79(18) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 C21 119.52(18) . . ?
C25 C26 H26 120.2 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.29(18) . . ?
C16 C15 H15 119.9 . . ?
C14 C19 H19 119.9 . . ?
C18 C19 C14 120.20(17) . . ?
C18 C19 H19 119.9 . . ?
C9 C10 Cl7 119.40(15) . . ?
C11 C10 Cl7 120.64(14) . . ?
C11 C10 C9 119.96(17) . . ?
C26 C25 H25 119.9 . . ?
C26 C25 C24 120.16(18) . . ?
C24 C25 H25 119.9 . . ?
C34 C33 P1 119.22(14) . . ?
C34 C33 C38 120.28(17) . . ?
C38 C33 P1 120.48(15) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.32(18) . . ?
C23 C24 H24 119.8 . . ?
C12 C11 Cl6 119.11(15) . . ?
C10 C11 Cl6 120.10(14) . . ?
C10 C11 C12 120.79(17) . . ?
C4 C5 Cl2 120.52(15) . . ?
C4 C5 C6 120.59(17) . . ?
C6 C5 Cl2 118.89(15) . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.32(18) . . ?
C17 C18 H18 119.3 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.54(18) . . ?
C29 C28 H28 120.2 . . ?
C27 C32 H32 120.4 . . ?
C31 C32 C27 119.11(19) . . ?
C31 C32 H32 120.4 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.08(17) . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C20 120.38(18) . . ?
C16 C17 C18 118.25(17) . . ?
C16 C17 C20 121.36(18) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.25(18) . . ?
C24 C23 H23 119.9 . . ?
C33 C38 H38 120.4 . . ?
C37 C38 C33 119.19(19) . . ?
C37 C38 H38 120.4 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C37 C36 C35 120.47(18) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 120.05(19) . . ?
C36 C35 H35 120.0 . . ?
C38 C37 H37 119.9 . . ?
C36 C37 C38 120.19(19) . . ?
C36 C37 H37 119.9 . . ?
C32 C31 H31 119.6 . . ?
C30 C31 C32 120.7(2) . . ?
C30 C31 H31 119.6 . . ?
Cl9 C39 H39A 109.7 . . ?
Cl9 C39 H39B 109.7 . . ?
Cl9 C39 H39C 108.5 . . ?
Cl9 C39 H39D 108.5 . . ?
Cl10 C39 Cl9 109.70(19) . . ?
Cl10 C39 H39A 109.7 . . ?
Cl10 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
H39C C39 H39D 107.5 . . ?
Cl11 C39 Cl9 115.0(2) . . ?
Cl11 C39 H39C 108.5 . . ?
Cl11 C39 H39D 108.5 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.01(19) . . ?
C31 C30 H30 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
Cl5 C12 C11 Cl6 2.0(2) . . . . ?
Cl5 C12 C11 C10 -178.20(14) . . . . ?
Cl8 C9 C10 Cl7 1.0(2) . . . . ?
Cl8 C9 C10 C11 -179.70(14) . . . . ?
Cl7 C10 C11 Cl6 -3.3(2) . . . . ?
Cl7 C10 C11 C12 176.95(14) . . . . ?
P1 C21 C22 C23 -177.29(15) . . . . ?
P1 C21 C26 C25 177.23(14) . . . . ?
P1 C27 C28 C29 -174.02(15) . . . . ?
P1 C27 C32 C31 174.59(17) . . . . ?
P1 C33 C38 C37 -177.47(16) . . . . ?
Si1 O5 C13 P1 -158.25(10) . . . . ?
Si1 O5 C13 C14 81.19(18) . . . . ?
Si1 O4 C8 C7 12.71(18) . . . . ?
Si1 O4 C8 C9 -166.97(15) . . . . ?
Si1 O2 C2 C1 11.54(18) . . . . ?
Si1 O2 C2 C3 -165.64(15) . . . . ?
Si1 O1 C1 C2 -11.04(18) . . . . ?
Si1 O1 C1 C6 166.78(15) . . . . ?
Si1 O3 C7 C8 -11.46(18) . . . . ?
Si1 O3 C7 C12 169.43(15) . . . . ?
Cl3 C4 C3 Cl4 2.1(2) . . . . ?
Cl3 C4 C3 C2 -176.54(14) . . . . ?
Cl3 C4 C5 Cl2 0.2(2) . . . . ?
Cl3 C4 C5 C6 179.37(15) . . . . ?
Cl1 C6 C5 Cl2 -1.7(2) . . . . ?
Cl1 C6 C5 C4 179.08(15) . . . . ?
O5 Si1 O4 C8 79.02(12) . . . . ?
O5 Si1 O2 C2 85.95(12) . . . . ?
O5 Si1 O1 C1 -93.82(12) . . . . ?
O5 Si1 O3 C7 -90.58(12) . . . . ?
O4 Si1 O5 C13 101.09(14) . . . . ?
O4 Si1 O2 C2 -96.64(14) . . . . ?
O4 Si1 O1 C1 160.49(12) . . . . ?
O4 Si1 O3 C7 15.56(12) . . . . ?
O4 C8 C7 O3 -0.7(2) . . . . ?
O4 C8 C7 C12 178.46(15) . . . . ?
O4 C8 C9 Cl8 1.4(3) . . . . ?
O4 C8 C9 C10 -179.11(16) . . . . ?
O2 Si1 O5 C13 -80.44(15) . . . . ?
O2 Si1 O4 C8 -98.41(15) . . . . ?
O2 Si1 O1 C1 14.62(12) . . . . ?
O2 Si1 O3 C7 161.39(12) . . . . ?
O2 C2 C1 O1 -0.1(2) . . . . ?
O2 C2 C1 C6 -178.10(16) . . . . ?
O2 C2 C3 Cl4 -4.1(3) . . . . ?
O2 C2 C3 C4 174.60(17) . . . . ?
O1 Si1 O5 C13 12.24(15) . . . . ?
O1 Si1 O4 C8 178.73(12) . . . . ?
O1 Si1 O2 C2 -14.77(12) . . . . ?
O1 Si1 O3 C7 88.2(3) . . . . ?
O1 C1 C6 Cl1 3.6(3) . . . . ?
O1 C1 C6 C5 -174.06(17) . . . . ?
O3 Si1 O5 C13 -168.08(14) . . . . ?
O3 Si1 O4 C8 -15.95(12) . . . . ?
O3 Si1 O2 C2 179.92(12) . . . . ?
O3 Si1 O1 C1 87.4(3) . . . . ?
O3 C7 C12 Cl5 -0.7(3) . . . . ?
O3 C7 C12 C11 179.38(16) . . . . ?
C2 C1 C6 Cl1 -178.75(14) . . . . ?
C2 C1 C6 C5 3.6(3) . . . . ?
C8 C7 C12 Cl5 -179.72(13) . . . . ?
C8 C7 C12 C11 0.3(3) . . . . ?
C8 C9 C10 Cl7 -178.46(14) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C21 P1 C27 C28 -56.15(17) . . . . ?
C21 P1 C27 C32 127.95(16) . . . . ?
C21 P1 C13 O5 59.96(12) . . . . ?
C21 P1 C13 C14 -179.25(12) . . . . ?
C21 P1 C33 C34 -3.09(18) . . . . ?
C21 P1 C33 C38 175.56(15) . . . . ?
C21 C22 C23 C24 -0.2(3) . . . . ?
C21 C26 C25 C24 0.3(3) . . . . ?
C7 C8 C9 Cl8 -178.24(14) . . . . ?
C7 C8 C9 C10 1.2(3) . . . . ?
C7 C12 C11 Cl6 -178.02(13) . . . . ?
C7 C12 C11 C10 1.7(3) . . . . ?
C1 C2 C3 Cl4 178.92(14) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C1 C6 C5 Cl2 175.84(14) . . . . ?
C1 C6 C5 C4 -3.3(3) . . . . ?
C9 C8 C7 O3 178.99(16) . . . . ?
C9 C8 C7 C12 -1.8(3) . . . . ?
C9 C10 C11 Cl6 177.42(14) . . . . ?
C9 C10 C11 C12 -2.3(3) . . . . ?
C27 P1 C21 C22 -28.67(17) . . . . ?
C27 P1 C21 C26 154.14(14) . . . . ?
C27 P1 C13 O5 -57.74(13) . . . . ?
C27 P1 C13 C14 63.04(14) . . . . ?
C27 P1 C33 C34 118.37(16) . . . . ?
C27 P1 C33 C38 -62.97(18) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C27 C32 C31 C30 -0.5(3) . . . . ?
C3 C2 C1 O1 177.21(16) . . . . ?
C3 C2 C1 C6 -0.8(3) . . . . ?
C3 C4 C5 Cl2 -178.94(15) . . . . ?
C3 C4 C5 C6 0.2(3) . . . . ?
C14 C15 C16 C17 -0.1(3) . . . . ?
C14 C19 C18 C17 0.1(3) . . . . ?
C13 P1 C21 C22 -145.76(15) . . . . ?
C13 P1 C21 C26 37.04(16) . . . . ?
C13 P1 C27 C28 60.22(16) . . . . ?
C13 P1 C27 C32 -115.69(17) . . . . ?
C13 P1 C33 C34 -120.84(15) . . . . ?
C13 P1 C33 C38 57.82(18) . . . . ?
C13 C14 C15 C16 -178.62(17) . . . . ?
C13 C14 C19 C18 178.63(17) . . . . ?
C22 C21 C26 C25 0.0(3) . . . . ?
C34 C33 C38 C37 1.2(3) . . . . ?
C26 C21 C22 C23 -0.1(3) . . . . ?
C26 C25 C24 C23 -0.6(3) . . . . ?
C15 C14 C13 P1 105.78(17) . . . . ?
C15 C14 C13 O5 -140.16(17) . . . . ?
C15 C14 C19 C18 -1.5(3) . . . . ?
C15 C16 C17 C18 -1.3(3) . . . . ?
C15 C16 C17 C20 179.8(2) . . . . ?
C19 C14 C13 P1 -74.38(19) . . . . ?
C19 C14 C13 O5 39.7(2) . . . . ?
C19 C14 C15 C16 1.5(3) . . . . ?
C19 C18 C17 C16 1.3(3) . . . . ?
C19 C18 C17 C20 -179.76(19) . . . . ?
C25 C24 C23 C22 0.6(3) . . . . ?
C33 P1 C21 C22 94.53(16) . . . . ?
C33 P1 C21 C26 -82.67(16) . . . . ?
C33 P1 C27 C28 -177.82(14) . . . . ?
C33 P1 C27 C32 6.27(19) . . . . ?
C33 P1 C13 O5 179.20(11) . . . . ?
C33 P1 C13 C14 -60.02(14) . . . . ?
C33 C34 C35 C36 -1.2(3) . . . . ?
C33 C38 C37 C36 -0.7(3) . . . . ?
C5 C4 C3 Cl4 -178.71(15) . . . . ?
C5 C4 C3 C2 2.6(3) . . . . ?
C28 C27 C32 C31 -1.2(3) . . . . ?
C28 C29 C30 C31 -0.9(3) . . . . ?
C32 C27 C28 C29 2.0(3) . . . . ?
C32 C31 C30 C29 1.6(4) . . . . ?
C35 C34 C33 P1 178.42(15) . . . . ?
C35 C34 C33 C38 -0.2(3) . . . . ?
C35 C36 C37 C38 -0.8(3) . . . . ?
C37 C36 C35 C34 1.8(3) . . . . ?

_olex2_date_sample_data_collection 2021-01-10
_olex2_date_sample_submission    2021-01-10
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dh415_0m
_database_code_depnum_ccdc_archive 'CCDC 2091076'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 Cl8 N O5 P Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H28 Cl12 N O5 P Si'
_chemical_formula_weight         1087.09
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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                   12.6888(10)
_cell_length_b                   17.8472(12)
_cell_length_c                   20.3151(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.872(3)
_cell_angle_gamma                90
_cell_volume                     4600.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9838
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.797
_exptl_absorpt_coefficient_mu    0.827
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1154 before and 0.0754 after correction.
The Ratio of minimum to maximum transmission is 0.9306.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -3.00 -5.00 0.0370
1.00 3.00 5.00 0.0450
1.00 3.00 -1.00 0.1180
-1.00 -5.00 1.00 0.0470
-2.00 1.00 0.00 0.0540
-2.00 5.00 -2.00 0.0980
5.00 4.00 -4.00 0.1110
5.00 -3.00 0.00 0.0540
1.00 -5.00 2.00 0.0390

_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64408
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.425
_diffrn_reflns_theta_min         1.969
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7430
_reflns_number_total             9452
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         9452
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0361
_refine_ls_restrained_S_all      1.031
_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)+(0.0323P)²+3.6647P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0879
_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. Restrained distances
 Cl11-C40
 1.78 with sigma of 0.02
 Cl12-C40
 1.77 with sigma of 0.02
 Cl11-C40 = Cl12-C40
 1.771 with sigma of 0.01
 Cl11-Cl12
 2.916 with sigma of 0.03
 Cl11-Cl12
 2.92 with sigma of 0.04
 Cl12-C40 \\sim Cl13-C40
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl11 \\sim Cl12 \\sim C40: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl11, Cl12, C40
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H40A)=Sof(H40B)=Sof(Cl13)=1-FVAR(1)
 Sof(Cl12)=Sof(H40C)=Sof(H40D)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C13(H13)
6.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C39(H39A,H39B), C40(H40C,H40D), C40(H40A,H40B)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C32(H32), C28(H28), C19(H19), C38(H38), C29(H29), C16(H16),
 C18(H18), C24(H24), C22(H22), C31(H31), C34(H34), C25(H25), C30(H30), C23(H23),
  C37(H37), C35(H35), C36(H36)
6.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
Cl5 Cl 0.21198(5) 0.96153(3) 0.45178(3) 0.02168(13) Uani 1 1 d . . . . .
Cl6 Cl -0.02763(5) 0.98079(3) 0.41331(3) 0.02508(14) Uani 1 1 d . . . . .
Cl8 Cl -0.08124(5) 0.67959(3) 0.43731(3) 0.02591(14) Uani 1 1 d . . . . .
Cl4 Cl 0.63734(5) 0.70361(3) 0.50956(3) 0.02576(14) Uani 1 1 d . . . . .
Cl1 Cl 0.31826(5) 0.46274(3) 0.60787(3) 0.02640(14) Uani 1 1 d . . . . .
P1 P 0.15395(5) 0.78104(3) 0.70404(3) 0.01698(13) Uani 1 1 d . . . . .
Cl7 Cl -0.17601(5) 0.84005(4) 0.40849(4) 0.02816(15) Uani 1 1 d . . . . .
Cl2 Cl 0.56264(5) 0.43400(3) 0.62517(3) 0.02844(15) Uani 1 1 d . . . . .
Cl3 Cl 0.72280(5) 0.55462(4) 0.57574(4) 0.03140(16) Uani 1 1 d . . . . .
Si1 Si 0.26575(5) 0.71014(3) 0.52307(3) 0.01534(14) Uani 1 1 d . . . . .
Cl10 Cl 0.54597(6) 0.89170(4) 0.61927(4) 0.04075(19) Uani 1 1 d . . . . .
Cl9 Cl 0.58988(7) 0.91655(5) 0.48223(4) 0.0456(2) Uani 1 1 d . . . . .
O2 O 0.39812(12) 0.70953(8) 0.50735(8) 0.0172(3) Uani 1 1 d . . . . .
O3 O 0.26408(12) 0.79910(8) 0.48610(8) 0.0170(3) Uani 1 1 d . . . . .
O1 O 0.27319(12) 0.61529(8) 0.54497(8) 0.0178(4) Uani 1 1 d . . . . .
O4 O 0.14901(12) 0.68927(9) 0.48283(8) 0.0183(4) Uani 1 1 d . . . . .
O5 O 0.23786(12) 0.74647(9) 0.59594(8) 0.0171(3) Uani 1 1 d . . . . .
N1 N 0.03397(16) 0.65695(12) 0.74872(11) 0.0243(5) Uani 1 1 d . . . . .
C13 C 0.22251(18) 0.70842(13) 0.65589(12) 0.0174(5) Uani 1 1 d . . . . .
H13 H 0.174874 0.664472 0.648569 0.021 Uiso 1 1 calc R U . . .
C7 C 0.16582(18) 0.81566(13) 0.46582(12) 0.0164(5) Uani 1 1 d . . . . .
C2 C 0.44574(18) 0.64678(13) 0.53143(12) 0.0175(5) Uani 1 1 d . . . . .
C1 C 0.37367(18) 0.59329(13) 0.55288(12) 0.0172(5) Uani 1 1 d . . . . .
C8 C 0.09968(18) 0.75295(13) 0.46286(12) 0.0175(5) Uani 1 1 d . . . . .
C14 C 0.32359(19) 0.68320(13) 0.68846(12) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.23063(18) 0.86494(13) 0.69888(13) 0.0196(5) Uani 1 1 d . . . . .
C33 C 0.02698(18) 0.79983(13) 0.66839(13) 0.0198(5) Uani 1 1 d . . . . .
C21 C 0.05326(19) 0.70289(13) 0.79980(13) 0.0211(5) Uani 1 1 d . . . . .
C9 C -0.00350(18) 0.75921(13) 0.44257(12) 0.0196(5) Uani 1 1 d . . . . .
C6 C 0.40887(19) 0.52726(13) 0.58060(12) 0.0201(5) Uani 1 1 d . . . . .
C15 C 0.3275(2) 0.61556(14) 0.72240(13) 0.0228(5) Uani 1 1 d . . . . .
H15 H 0.264902 0.587313 0.728245 0.027 Uiso 1 1 calc R U . . .
C12 C 0.12803(18) 0.88578(13) 0.44946(12) 0.0175(5) Uani 1 1 d . . . . .
C10 C -0.04365(18) 0.83028(14) 0.42767(12) 0.0204(5) Uani 1 1 d . . . . .
C32 C 0.29832(19) 0.88805(14) 0.74947(14) 0.0248(6) Uani 1 1 d . . . . .
H32 H 0.304931 0.859249 0.788648 0.030 Uiso 1 1 calc R U . . .
C11 C 0.02101(19) 0.89291(13) 0.43084(13) 0.0204(5) Uani 1 1 d . . . . .
C28 C 0.22202(19) 0.90722(13) 0.64127(14) 0.0229(5) Uani 1 1 d . . . . .
H28 H 0.176343 0.891292 0.606526 0.027 Uiso 1 1 calc R U . . .
C3 C 0.55264(18) 0.63519(13) 0.53672(12) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.41526(19) 0.72501(14) 0.68231(13) 0.0236(5) Uani 1 1 d . . . . .
H19 H 0.413121 0.771982 0.660325 0.028 Uiso 1 1 calc R U . . .
C5 C 0.5172(2) 0.51528(13) 0.58762(13) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.14191(19) 0.75693(14) 0.79020(12) 0.0217(5) Uani 1 1 d . . . . .
H26A H 0.208625 0.734251 0.806390 0.026 Uiso 1 1 calc R U . . .
H26B H 0.128970 0.802915 0.816103 0.026 Uiso 1 1 calc R U . . .
C4 C 0.58872(19) 0.56842(14) 0.56592(13) 0.0224(5) Uani 1 1 d . . . . .
C38 C -0.0289(2) 0.86148(14) 0.69135(14) 0.0264(6) Uani 1 1 d . . . . .
H38 H 0.001473 0.893248 0.723997 0.032 Uiso 1 1 calc R U . . .
C29 C 0.2801(2) 0.97235(14) 0.63479(15) 0.0270(6) Uani 1 1 d . . . . .
H29 H 0.273959 1.001402 0.595735 0.032 Uiso 1 1 calc R U . . .
C16 C 0.4225(2) 0.58931(15) 0.74767(13) 0.0268(6) Uani 1 1 d . . . . .
H16 H 0.424283 0.542824 0.770440 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5101(2) 0.69836(15) 0.70821(14) 0.0263(6) Uani 1 1 d . . . . .
H18 H 0.572272 0.727458 0.703903 0.032 Uiso 1 1 calc R U . . .
C17 C 0.5150(2) 0.62963(15) 0.74035(13) 0.0266(6) Uani 1 1 d . . . . .
C24 C -0.1070(2) 0.60334(15) 0.80989(15) 0.0292(6) Uani 1 1 d . . . . .
H24 H -0.162290 0.567583 0.812276 0.035 Uiso 1 1 calc R U . . .
C22 C -0.0058(2) 0.70255(15) 0.85645(14) 0.0273(6) Uani 1 1 d . . . . .
H22 H 0.008298 0.737184 0.890992 0.033 Uiso 1 1 calc R U . . .
C31 C 0.3561(2) 0.95354(15) 0.74224(15) 0.0299(6) Uani 1 1 d . . . . .
H31 H 0.402170 0.969793 0.776676 0.036 Uiso 1 1 calc R U . . .
C34 C -0.0182(2) 0.75344(16) 0.62075(13) 0.0267(6) Uani 1 1 d . . . . .
H34 H 0.019550 0.711338 0.604932 0.032 Uiso 1 1 calc R U . . .
C25 C -0.0462(2) 0.60871(15) 0.75387(14) 0.0278(6) Uani 1 1 d . . . . .
H25 H -0.062085 0.576762 0.717657 0.033 Uiso 1 1 calc R U . . .
C30 C 0.3468(2) 0.99500(15) 0.68519(15) 0.0303(6) Uani 1 1 d . . . . .
H30 H 0.386791 1.039643 0.680543 0.036 Uiso 1 1 calc R U . . .
C23 C -0.0861(2) 0.65029(16) 0.86147(15) 0.0316(6) Uani 1 1 d . . . . .
H23 H -0.126258 0.647201 0.900478 0.038 Uiso 1 1 calc R U . . .
C37 C -0.1288(2) 0.87628(16) 0.66650(16) 0.0338(7) Uani 1 1 d . . . . .
H37 H -0.166986 0.918382 0.681917 0.041 Uiso 1 1 calc R U . . .
C20 C 0.6197(2) 0.59984(18) 0.76448(16) 0.0369(7) Uani 1 1 d . . . . .
H20A H 0.608152 0.559037 0.795829 0.055 Uiso 1 1 calc R U . . .
H20B H 0.659495 0.640137 0.786258 0.055 Uiso 1 1 calc R U . . .
H20C H 0.659725 0.580978 0.727061 0.055 Uiso 1 1 calc R U . . .
C35 C -0.1179(2) 0.76866(18) 0.59657(15) 0.0357(7) Uani 1 1 d . . . . .
H35 H -0.148946 0.736885 0.564149 0.043 Uiso 1 1 calc R U . . .
C39 C 0.4956(2) 0.88518(16) 0.53846(16) 0.0344(7) Uani 1 1 d . . . . .
H39A H 0.430967 0.915986 0.534105 0.041 Uiso 1 1 calc R U . . .
H39B H 0.476678 0.832506 0.528585 0.041 Uiso 1 1 calc R U . . .
C36 C -0.1729(2) 0.82983(18) 0.61925(16) 0.0379(7) Uani 1 1 d . . . . .
H36 H -0.241514 0.840083 0.602253 0.045 Uiso 1 1 calc R U . . .
Cl11 Cl 0.25207(6) 0.70306(4) 0.32684(4) 0.03856(18) Uani 1 1 d D U . . .
Cl12 Cl 0.15057(18) 0.56874(16) 0.27411(12) 0.0453(8) Uani 0.820(11) 1 d D U P
A 1
C40 C 0.1665(3) 0.62698(18) 0.34139(18) 0.0485(9) Uani 1 1 d D U . . .
H40C H 0.194720 0.597339 0.378902 0.058 Uiso 0.820(11) 1 calc R U P A 1
H40D H 0.096780 0.646705 0.354001 0.058 Uiso 0.820(11) 1 calc R U P A 1
H40A H 0.206708 0.584267 0.360143 0.058 Uiso 0.180(11) 1 calc R U P A -2
H40B H 0.111933 0.641752 0.373170 0.058 Uiso 0.180(11) 1 calc R U P A -2
Cl13 Cl 0.1089(18) 0.6017(12) 0.2684(5) 0.087(5) Uani 0.180(11) 1 d D . 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
Cl5 C12 1.721(2) . ?
Cl6 C11 1.721(2) . ?
Cl8 C9 1.732(2) . ?
Cl4 C3 1.723(2) . ?
Cl1 C6 1.725(2) . ?
P1 C13 1.849(2) . ?
P1 C27 1.790(2) . ?
P1 C33 1.788(2) . ?
P1 C26 1.811(3) . ?
Cl7 C10 1.727(2) . ?
Cl2 C5 1.733(2) . ?
Cl3 C4 1.728(2) . ?
Si1 O2 1.7146(16) . ?
Si1 O3 1.7563(16) . ?
Si1 O1 1.7524(16) . ?
Si1 O4 1.7217(17) . ?
Si1 O5 1.6592(17) . ?
Cl10 C39 1.756(3) . ?
Cl9 C39 1.758(3) . ?
O2 C2 1.360(3) . ?
O3 C7 1.340(3) . ?
O1 C1 1.341(3) . ?
O4 C8 1.357(3) . ?
O5 C13 1.411(3) . ?
N1 C21 1.342(3) . ?
N1 C25 1.338(3) . ?
C13 H13 1.0000 . ?
C13 C14 1.503(3) . ?
C7 C8 1.400(3) . ?
C7 C12 1.379(3) . ?
C2 C1 1.396(3) . ?
C2 C3 1.375(3) . ?
C1 C6 1.378(3) . ?
C8 C9 1.371(3) . ?
C14 C15 1.391(3) . ?
C14 C19 1.389(3) . ?
C27 C32 1.392(4) . ?
C27 C28 1.395(4) . ?
C33 C38 1.394(3) . ?
C33 C34 1.391(4) . ?
C21 C26 1.497(3) . ?
C21 C22 1.383(4) . ?
C9 C10 1.398(3) . ?
C6 C5 1.397(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(4) . ?
C12 C11 1.410(3) . ?
C10 C11 1.387(3) . ?
C32 H32 0.9500 . ?
C32 C31 1.389(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(3) . ?
C3 C4 1.405(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.390(4) . ?
C5 C4 1.389(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C37 1.382(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.391(4) . ?
C17 C20 1.506(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.388(4) . ?
C24 C23 1.365(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C31 H31 0.9500 . ?
C31 C30 1.379(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C25 H25 0.9500 . ?
C30 H30 0.9500 . ?
C23 H23 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.381(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C36 1.378(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C36 H36 0.9500 . ?
Cl11 C40 1.766(3) . ?
Cl12 C40 1.727(3) . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 Cl13 1.703(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
C27 P1 C13 107.15(11) . . ?
C27 P1 C26 108.01(12) . . ?
C33 P1 C13 110.21(11) . . ?
C33 P1 C27 107.86(11) . . ?
C33 P1 C26 110.32(12) . . ?
C26 P1 C13 113.08(11) . . ?
O2 Si1 O3 86.07(8) . . ?
O2 Si1 O1 89.54(8) . . ?
O2 Si1 O4 138.45(9) . . ?
O1 Si1 O3 169.12(9) . . ?
O4 Si1 O3 89.31(8) . . ?
O4 Si1 O1 87.38(8) . . ?
O5 Si1 O2 113.04(9) . . ?
O5 Si1 O3 91.54(8) . . ?
O5 Si1 O1 99.34(8) . . ?
O5 Si1 O4 108.34(9) . . ?
C2 O2 Si1 111.67(14) . . ?
C7 O3 Si1 109.63(14) . . ?
C1 O1 Si1 111.13(14) . . ?
C8 O4 Si1 110.51(14) . . ?
C13 O5 Si1 128.06(14) . . ?
C25 N1 C21 117.6(2) . . ?
P1 C13 H13 109.9 . . ?
O5 C13 P1 101.05(14) . . ?
O5 C13 H13 109.9 . . ?
O5 C13 C14 113.33(19) . . ?
C14 C13 P1 112.47(17) . . ?
C14 C13 H13 109.9 . . ?
O3 C7 C8 113.0(2) . . ?
O3 C7 C12 126.3(2) . . ?
C12 C7 C8 120.6(2) . . ?
O2 C2 C1 112.7(2) . . ?
O2 C2 C3 125.8(2) . . ?
C3 C2 C1 121.5(2) . . ?
O1 C1 C2 112.9(2) . . ?
O1 C1 C6 126.9(2) . . ?
C6 C1 C2 120.2(2) . . ?
O4 C8 C7 112.5(2) . . ?
O4 C8 C9 126.3(2) . . ?
C9 C8 C7 121.1(2) . . ?
C15 C14 C13 120.1(2) . . ?
C19 C14 C13 120.6(2) . . ?
C19 C14 C15 119.2(2) . . ?
C32 C27 P1 122.3(2) . . ?
C32 C27 C28 119.9(2) . . ?
C28 C27 P1 117.8(2) . . ?
C38 C33 P1 118.2(2) . . ?
C34 C33 P1 122.00(19) . . ?
C34 C33 C38 119.7(2) . . ?
N1 C21 C26 114.9(2) . . ?
N1 C21 C22 123.1(2) . . ?
C22 C21 C26 121.9(2) . . ?
C8 C9 Cl8 119.46(19) . . ?
C8 C9 C10 118.8(2) . . ?
C10 C9 Cl8 121.71(18) . . ?
C1 C6 Cl1 119.27(19) . . ?
C1 C6 C5 119.0(2) . . ?
C5 C6 Cl1 121.68(19) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C7 C12 Cl5 119.56(18) . . ?
C7 C12 C11 118.5(2) . . ?
C11 C12 Cl5 121.98(18) . . ?
C9 C10 Cl7 119.35(18) . . ?
C11 C10 Cl7 120.10(19) . . ?
C11 C10 C9 120.5(2) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 C27 119.5(3) . . ?
C31 C32 H32 120.3 . . ?
C12 C11 Cl6 118.60(18) . . ?
C10 C11 Cl6 120.97(19) . . ?
C10 C11 C12 120.4(2) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 119.9(3) . . ?
C29 C28 H28 120.0 . . ?
C2 C3 Cl4 119.20(18) . . ?
C2 C3 C4 118.4(2) . . ?
C4 C3 Cl4 122.38(18) . . ?
C14 C19 H19 119.9 . . ?
C14 C19 C18 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C6 C5 Cl2 119.54(19) . . ?
C4 C5 Cl2 119.80(19) . . ?
C4 C5 C6 120.6(2) . . ?
P1 C26 H26A 109.5 . . ?
P1 C26 H26B 109.5 . . ?
C21 C26 P1 110.71(18) . . ?
C21 C26 H26A 109.5 . . ?
C21 C26 H26B 109.5 . . ?
H26A C26 H26B 108.1 . . ?
C3 C4 Cl3 118.94(19) . . ?
C5 C4 Cl3 120.84(19) . . ?
C5 C4 C3 120.2(2) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.8(3) . . ?
C37 C38 H38 120.1 . . ?
C28 C29 H29 120.1 . . ?
C30 C29 C28 119.8(3) . . ?
C30 C29 H29 120.1 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C19 C18 H18 119.6 . . ?
C19 C18 C17 120.8(2) . . ?
C17 C18 H18 119.6 . . ?
C16 C17 C18 118.4(2) . . ?
C16 C17 C20 121.7(3) . . ?
C18 C17 C20 119.8(3) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C23 C24 C25 118.9(3) . . ?
C21 C22 H22 120.9 . . ?
C21 C22 C23 118.2(3) . . ?
C23 C22 H22 120.9 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C33 C34 H34 120.1 . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.1 . . ?
N1 C25 C24 122.8(3) . . ?
N1 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.7(3) . . ?
C31 C30 H30 119.7 . . ?
C24 C23 C22 119.4(3) . . ?
C24 C23 H23 120.3 . . ?
C22 C23 H23 120.3 . . ?
C38 C37 H37 120.0 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.0 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C34 C35 H35 119.9 . . ?
C34 C35 C36 120.2(3) . . ?
C36 C35 H35 119.9 . . ?
Cl10 C39 Cl9 110.15(15) . . ?
Cl10 C39 H39A 109.6 . . ?
Cl10 C39 H39B 109.6 . . ?
Cl9 C39 H39A 109.6 . . ?
Cl9 C39 H39B 109.6 . . ?
H39A C39 H39B 108.1 . . ?
C37 C36 H36 119.8 . . ?
C35 C36 C37 120.4(3) . . ?
C35 C36 H36 119.8 . . ?
Cl11 C40 H40C 108.9 . . ?
Cl11 C40 H40D 108.9 . . ?
Cl11 C40 H40A 110.0 . . ?
Cl11 C40 H40B 110.0 . . ?
Cl12 C40 Cl11 113.29(19) . . ?
Cl12 C40 H40C 108.9 . . ?
Cl12 C40 H40D 108.9 . . ?
H40C C40 H40D 107.7 . . ?
H40A C40 H40B 108.4 . . ?
Cl13 C40 Cl11 108.3(3) . . ?
Cl13 C40 H40A 110.0 . . ?
Cl13 C40 H40B 110.0 . . ?

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
Cl5 C12 C11 Cl6 -2.7(3) . . . . ?
Cl5 C12 C11 C10 178.1(2) . . . . ?
Cl8 C9 C10 Cl7 4.1(3) . . . . ?
Cl8 C9 C10 C11 -178.5(2) . . . . ?
Cl4 C3 C4 Cl3 0.6(3) . . . . ?
Cl4 C3 C4 C5 179.4(2) . . . . ?
Cl1 C6 C5 Cl2 -0.5(3) . . . . ?
Cl1 C6 C5 C4 -179.3(2) . . . . ?
P1 C13 C14 C15 102.1(2) . . . . ?
P1 C13 C14 C19 -81.2(3) . . . . ?
P1 C27 C32 C31 179.63(19) . . . . ?
P1 C27 C28 C29 -179.71(18) . . . . ?
P1 C33 C38 C37 -177.9(2) . . . . ?
P1 C33 C34 C35 177.5(2) . . . . ?
Cl7 C10 C11 Cl6 -2.1(3) . . . . ?
Cl7 C10 C11 C12 177.03(19) . . . . ?
Cl2 C5 C4 Cl3 0.1(3) . . . . ?
Cl2 C5 C4 C3 -178.6(2) . . . . ?
Si1 O2 C2 C1 10.0(3) . . . . ?
Si1 O2 C2 C3 -168.5(2) . . . . ?
Si1 O3 C7 C8 -16.1(2) . . . . ?
Si1 O3 C7 C12 163.2(2) . . . . ?
Si1 O1 C1 C2 -9.9(2) . . . . ?
Si1 O1 C1 C6 168.0(2) . . . . ?
Si1 O4 C8 C7 14.2(2) . . . . ?
Si1 O4 C8 C9 -164.8(2) . . . . ?
Si1 O5 C13 P1 -162.28(12) . . . . ?
Si1 O5 C13 C14 77.2(2) . . . . ?
O2 Si1 O3 C7 158.88(16) . . . . ?
O2 Si1 O1 C1 13.01(16) . . . . ?
O2 Si1 O4 C8 -102.67(17) . . . . ?
O2 Si1 O5 C13 -95.15(18) . . . . ?
O2 C2 C1 O1 0.1(3) . . . . ?
O2 C2 C1 C6 -178.0(2) . . . . ?
O2 C2 C3 Cl4 -1.5(4) . . . . ?
O2 C2 C3 C4 176.8(2) . . . . ?
O3 Si1 O2 C2 177.04(16) . . . . ?
O3 Si1 O1 C1 79.2(5) . . . . ?
O3 Si1 O4 C8 -19.39(16) . . . . ?
O3 Si1 O5 C13 178.46(18) . . . . ?
O3 C7 C8 O4 1.6(3) . . . . ?
O3 C7 C8 C9 -179.4(2) . . . . ?
O3 C7 C12 Cl5 2.2(4) . . . . ?
O3 C7 C12 C11 -178.2(2) . . . . ?
O1 Si1 O2 C2 -12.92(16) . . . . ?
O1 Si1 O3 C7 92.4(4) . . . . ?
O1 Si1 O4 C8 170.98(16) . . . . ?
O1 Si1 O5 C13 -1.64(19) . . . . ?
O1 C1 C6 Cl1 1.2(4) . . . . ?
O1 C1 C6 C5 -177.0(2) . . . . ?
O4 Si1 O2 C2 -98.45(18) . . . . ?
O4 Si1 O3 C7 20.20(16) . . . . ?
O4 Si1 O1 C1 151.57(16) . . . . ?
O4 Si1 O5 C13 88.68(19) . . . . ?
O4 C8 C9 Cl8 -3.1(4) . . . . ?
O4 C8 C9 C10 175.9(2) . . . . ?
O5 Si1 O2 C2 87.04(17) . . . . ?
O5 Si1 O3 C7 -88.12(16) . . . . ?
O5 Si1 O1 C1 -100.28(16) . . . . ?
O5 Si1 O4 C8 72.01(16) . . . . ?
O5 C13 C14 C15 -144.0(2) . . . . ?
O5 C13 C14 C19 32.7(3) . . . . ?
N1 C21 C26 P1 30.1(3) . . . . ?
N1 C21 C22 C23 2.5(4) . . . . ?
C13 P1 C27 C32 -100.8(2) . . . . ?
C13 P1 C27 C28 78.4(2) . . . . ?
C13 P1 C33 C38 -169.56(19) . . . . ?
C13 P1 C33 C34 12.9(2) . . . . ?
C13 P1 C26 C21 -79.23(19) . . . . ?
C13 C14 C15 C16 174.6(2) . . . . ?
C13 C14 C19 C18 -175.0(2) . . . . ?
C7 C8 C9 Cl8 178.03(19) . . . . ?
C7 C8 C9 C10 -3.0(4) . . . . ?
C7 C12 C11 Cl6 177.65(19) . . . . ?
C7 C12 C11 C10 -1.5(4) . . . . ?
C2 C1 C6 Cl1 179.00(19) . . . . ?
C2 C1 C6 C5 0.8(4) . . . . ?
C2 C3 C4 Cl3 -177.58(19) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C1 C2 C3 Cl4 -179.78(19) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C1 C6 C5 Cl2 177.63(19) . . . . ?
C1 C6 C5 C4 -1.2(4) . . . . ?
C8 C7 C12 Cl5 -178.54(19) . . . . ?
C8 C7 C12 C11 1.1(4) . . . . ?
C8 C9 C10 Cl7 -174.80(19) . . . . ?
C8 C9 C10 C11 2.6(4) . . . . ?
C14 C15 C16 C17 0.5(4) . . . . ?
C14 C19 C18 C17 0.2(4) . . . . ?
C27 P1 C13 O5 -50.84(17) . . . . ?
C27 P1 C13 C14 70.32(19) . . . . ?
C27 P1 C33 C38 -52.9(2) . . . . ?
C27 P1 C33 C34 129.5(2) . . . . ?
C27 P1 C26 C21 162.36(16) . . . . ?
C27 C32 C31 C30 -0.4(4) . . . . ?
C27 C28 C29 C30 0.4(4) . . . . ?
C33 P1 C13 O5 66.26(17) . . . . ?
C33 P1 C13 C14 -172.57(16) . . . . ?
C33 P1 C27 C32 140.6(2) . . . . ?
C33 P1 C27 C28 -40.3(2) . . . . ?
C33 P1 C26 C21 44.7(2) . . . . ?
C33 C38 C37 C36 0.3(4) . . . . ?
C33 C34 C35 C36 0.2(4) . . . . ?
C21 N1 C25 C24 -1.7(4) . . . . ?
C21 C22 C23 C24 -2.6(4) . . . . ?
C9 C10 C11 Cl6 -179.4(2) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C6 C5 C4 Cl3 178.9(2) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C15 C14 C19 C18 1.8(4) . . . . ?
C15 C16 C17 C18 1.5(4) . . . . ?
C15 C16 C17 C20 -176.7(3) . . . . ?
C12 C7 C8 O4 -177.8(2) . . . . ?
C12 C7 C8 C9 1.2(4) . . . . ?
C32 C27 C28 C29 -0.6(4) . . . . ?
C32 C31 C30 C29 0.2(4) . . . . ?
C28 C27 C32 C31 0.5(4) . . . . ?
C28 C29 C30 C31 -0.3(4) . . . . ?
C3 C2 C1 O1 178.6(2) . . . . ?
C3 C2 C1 C6 0.5(4) . . . . ?
C19 C14 C15 C16 -2.2(4) . . . . ?
C19 C18 C17 C16 -1.9(4) . . . . ?
C19 C18 C17 C20 176.4(3) . . . . ?
C26 P1 C13 O5 -169.75(14) . . . . ?
C26 P1 C13 C14 -48.6(2) . . . . ?
C26 P1 C27 C32 21.4(2) . . . . ?
C26 P1 C27 C28 -159.51(18) . . . . ?
C26 P1 C33 C38 64.9(2) . . . . ?
C26 P1 C33 C34 -112.7(2) . . . . ?
C26 C21 C22 C23 -179.6(2) . . . . ?
C38 C33 C34 C35 0.0(4) . . . . ?
C38 C37 C36 C35 0.0(5) . . . . ?
C22 C21 C26 P1 -148.0(2) . . . . ?
C34 C33 C38 C37 -0.2(4) . . . . ?
C34 C35 C36 C37 -0.2(5) . . . . ?
C25 N1 C21 C26 -178.4(2) . . . . ?
C25 N1 C21 C22 -0.3(4) . . . . ?
C25 C24 C23 C22 0.7(4) . . . . ?
C23 C24 C25 N1 1.5(4) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 226Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[CH2Cl2] per Unit Cell 
which account for 84 electrons per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 113.4 40.9 '1 DCM'
2 0.500 0.000 0.000 113.4 40.9 '1 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_p-1_a
_database_code_depnum_ccdc_archive 'CCDC 2091075'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H20 Cl8 N O5 P Si, 0.5(C H2 Cl2)'
_chemical_formula_sum            'C36.50 H21 Cl9 N O5 P Si'
_chemical_formula_weight         931.65
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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                   15.162(2)
_cell_length_b                   16.186(2)
_cell_length_c                   18.463(3)
_cell_angle_alpha                109.982(5)
_cell_angle_beta                 90.192(5)
_cell_angle_gamma                107.734(6)
_cell_volume                     4026.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9145
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.739
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 68210 reflections, Rint = 0.1095
 (15428 with I > 3sig(I), Rint = 0.0671)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates,
_exptl_crystal_F_000             1876
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 1.00 0.00 0.0360
3.00 -1.00 -1.00 0.0580
0.00 -3.00 -1.00 0.0290
-2.00 -4.00 -1.00 0.0310
0.00 4.00 1.00 0.0250
1.00 -2.00 4.00 0.0610
-1.00 -1.00 4.00 0.0510
-3.00 1.00 1.00 0.0510
-3.00 3.00 -4.00 0.0370
4.00 -3.00 3.00 0.0560
1.00 1.00 -4.00 0.0530

_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.059
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1871
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14102
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.954
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6894
_reflns_number_total             14102
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         14102
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1742
_refine_ls_R_factor_gt           0.0827
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1206P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2379
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C13B(H13B), C13A(H13A)
1.b Secondary CH2 refined with riding coordinates:
 C031(H03A,H03B)
1.c Aromatic/amide H refined with riding coordinates:
 C01F(H01F), C01G(H01G), C01H(H01H), C01O(H01O), C01Q(H01Q), C01R(H01R),
 C01T(H01T), C01V(H01V), C01X(H01X), C01Y(H01Y), C022(H022), C023(H023),
 C026(H026), C028(H028), C02A(H02A), C02B(H02B), C02D(H02D), C02E(H02E),
 C02G(H02G), C02H(H02H), C02I(H02I), C02J(H02J), C02K(H02K), C02L(H02L),
 C02M(H02M), C02N(H02N), C02O(H02O), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02U(H02U), C02V(H02V), C02W(H02W), C02X(H02X), C02Y(H02Y),
 C02Z(H02Z), C030(H030)
;
_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
Cl01 Cl 0.81501(14) 0.70012(14) 0.85736(11) 0.0334(5) Uani 1 1 d . . . . .
Cl02 Cl 0.82523(14) 0.70442(15) 0.35945(11) 0.0373(5) Uani 1 1 d . . . . .
Cl03 Cl 0.90281(15) 0.89456(13) 0.83697(11) 0.0376(5) Uani 1 1 d . . . . .
P1B P 0.91388(14) 0.34704(14) 0.64464(11) 0.0275(5) Uani 1 1 d . . . . .
Cl05 Cl 0.94564(14) 0.29186(15) 0.16778(12) 0.0401(5) Uani 1 1 d . . . . .
P1A P 0.48509(14) 0.35111(15) 0.14857(12) 0.0308(5) Uani 1 1 d . . . . .
Cl07 Cl 0.59085(15) 0.23024(15) 0.35366(12) 0.0428(5) Uani 1 1 d . . . . .
Cl08 Cl 0.73301(14) 0.23445(14) -0.14508(11) 0.0371(5) Uani 1 1 d . . . . .
Cl09 Cl 0.41963(14) 0.29739(15) 0.66728(13) 0.0418(5) Uani 1 1 d . . . . .
Cl0A Cl 0.85540(16) 0.71618(14) 0.02703(11) 0.0431(6) Uani 1 1 d . . . . .
Cl0B Cl 0.87724(16) 0.89803(14) 0.33658(12) 0.0435(6) Uani 1 1 d . . . . .
Cl0C Cl 0.85508(16) 0.10727(14) -0.14372(12) 0.0434(5) Uani 1 1 d . . . . .
Cl0D Cl 0.95220(15) 0.12850(15) 0.01525(13) 0.0422(5) Uani 1 1 d . . . . .
Cl0E Cl 0.79206(16) 0.72199(15) 0.52814(12) 0.0431(6) Uani 1 1 d . . . . .
Cl0F Cl 0.88651(16) 0.90507(14) 0.67226(12) 0.0439(6) Uani 1 1 d . . . . .
Si1B Si 0.70723(15) 0.46210(15) 0.60845(12) 0.0282(5) Uani 1 1 d . . . . .
Cl0H Cl 0.89627(16) 0.90354(14) 0.16980(12) 0.0452(6) Uani 1 1 d . . . . .
Cl0I Cl 0.31023(15) 0.12568(15) 0.51863(14) 0.0464(6) Uani 1 1 d . . . . .
Si1A Si 0.76614(15) 0.46022(15) 0.11116(12) 0.0287(5) Uani 1 1 d . . . . .
Cl0K Cl 0.39087(16) 0.09891(15) 0.35905(13) 0.0503(6) Uani 1 1 d . . . . .
Cl0L Cl 0.9462(2) 0.2548(2) 0.35787(18) 0.0801(9) Uani 1 1 d . . . . .
Cl0M Cl 0.7830(2) 0.0919(2) 0.2973(2) 0.0950(11) Uani 1 1 d . . . . .
O4B O 0.7348(3) 0.5440(3) 0.7034(3) 0.0276(12) Uani 1 1 d . . . . .
O4A O 0.8003(3) 0.5469(3) 0.0747(3) 0.0249(12) Uani 1 1 d . . . . .
O3B O 0.7318(3) 0.5496(3) 0.5731(3) 0.0289(12) Uani 1 1 d . . . . .
O5B O 0.7966(3) 0.4289(3) 0.6238(3) 0.0281(12) Uani 1 1 d . . . . .
O1B O 0.6022(3) 0.4112(3) 0.6331(3) 0.0291(12) Uani 1 1 d . . . . .
O5A O 0.6555(3) 0.4289(3) 0.1266(3) 0.0288(12) Uani 1 1 d . . . . .
O1A O 0.7478(3) 0.3809(4) 0.0153(3) 0.0302(12) Uani 1 1 d . . . . .
O3A O 0.7951(3) 0.5442(4) 0.2054(3) 0.0304(12) Uani 1 1 d . . . . .
O2A O 0.8377(3) 0.4084(4) 0.1361(3) 0.0339(13) Uani 1 1 d . . . . .
O2B O 0.6717(3) 0.3826(3) 0.5120(3) 0.0303(12) Uani 1 1 d . . . . .
N1B N 1.0134(5) 0.4086(5) 0.5457(4) 0.0365(17) Uani 1 1 d . . . . .
C00Y C 0.7742(5) 0.6315(5) 0.7039(5) 0.0282(18) Uani 1 1 d . . . . .
C010 C 0.8155(5) 0.6293(5) 0.2047(4) 0.0270(18) Uani 1 1 d . . . . .
C011 C 0.8499(5) 0.7954(5) 0.7586(4) 0.0257(17) Uani 1 1 d . . . . .
C012 C 0.8132(5) 0.7106(5) 0.7679(4) 0.0249(17) Uani 1 1 d . . . . .
N1A N 0.4295(5) 0.4145(5) 0.0491(4) 0.0430(18) Uani 1 1 d . . . . .
C014 C 0.7941(5) 0.3180(5) 0.0058(4) 0.0227(17) Uani 1 1 d . . . . .
C015 C 0.7696(5) 0.6339(5) 0.6293(4) 0.0301(18) Uani 1 1 d . . . . .
C016 C 0.9121(5) 0.3885(5) 0.7477(4) 0.0286(18) Uani 1 1 d . . . . .
C017 C 0.5410(6) 0.2486(6) 0.4394(4) 0.0320(19) Uani 1 1 d . . . . .
C018 C 0.8211(5) 0.6324(5) 0.1302(4) 0.0280(18) Uani 1 1 d . . . . .
C019 C 0.8651(5) 0.7984(5) 0.1830(4) 0.0298(18) Uani 1 1 d . . . . .
C01B C 1.0101(5) 0.4245(5) 0.6217(4) 0.0279(18) Uani 1 1 d . . . . .
C01C C 0.5848(5) 0.3206(5) 0.5047(4) 0.0294(18) Uani 1 1 d . . . . .
C01D C 0.5468(5) 0.3363(5) 0.5737(4) 0.0284(18) Uani 1 1 d . . . . .
C01E C 0.8330(5) 0.7111(6) 0.2679(4) 0.0310(19) Uani 1 1 d . . . . .
C01F C 0.9493(5) 0.1076(5) 0.5080(4) 0.0296(18) Uani 1 1 d . . . . .
H01F H 0.977329 0.086966 0.462221 0.035 Uiso 1 1 calc R U . . .
C01G C 0.4671(5) 0.3956(6) 0.3763(4) 0.0316(19) Uani 1 1 d . . . . .
H01G H 0.421481 0.374304 0.406781 0.038 Uiso 1 1 calc R U . . .
C01H C 0.9553(5) 0.3535(5) 0.7923(4) 0.0305(18) Uani 1 1 d . . . . .
H01H H 0.980851 0.305591 0.767465 0.037 Uiso 1 1 calc R U . . .
C01I C 0.4014(5) 0.2384(5) 0.1132(4) 0.0315(19) Uani 1 1 d . . . . .
C01J C 0.8442(5) 0.3343(5) 0.0767(4) 0.0288(18) Uani 1 1 d . . . . .
C01K C 0.4150(5) 0.2028(5) 0.5124(5) 0.0319(19) Uani 1 1 d . . . . .
C01L C 0.8919(5) 0.2753(6) 0.0797(5) 0.034(2) Uani 1 1 d . . . . .
C01M C 0.9181(5) 0.2308(5) 0.6086(4) 0.0293(18) Uani 1 1 d . . . . .
C01N C 0.8952(6) 0.2031(6) 0.0113(5) 0.037(2) Uani 1 1 d . . . . .
C01O C 0.8673(6) 0.1663(5) 0.6413(5) 0.037(2) Uani 1 1 d . . . . .
H01O H 0.839780 0.186656 0.687416 0.044 Uiso 1 1 calc R U . . .
C01P C 0.8467(6) 0.1916(5) -0.0590(5) 0.0342(19) Uani 1 1 d . . . . .
C01Q C 0.4477(5) 0.3604(5) 0.2970(5) 0.0337(19) Uani 1 1 d . . . . .
H01Q H 0.389175 0.314857 0.272973 0.040 Uiso 1 1 calc R U . . .
C01R C 1.0763(6) 0.4986(5) 0.6789(5) 0.035(2) Uani 1 1 d . . . . .
H01R H 1.070830 0.509521 0.732319 0.042 Uiso 1 1 calc R U . . .
C01S C 0.7286(5) 0.2595(6) 0.5886(5) 0.037(2) Uani 1 1 d . . . . .
C01T C 0.9223(5) 0.4573(6) 0.9087(5) 0.037(2) Uani 1 1 d . . . . .
H01T H 0.924217 0.480135 0.963644 0.044 Uiso 1 1 calc R U . . .
C13B C 0.8070(6) 0.3410(5) 0.5894(4) 0.0308(19) Uani 1 1 d . . . . .
H13B H 0.819568 0.332380 0.534576 0.037 Uiso 1 1 calc R U . . .
C01V C 0.5515(6) 0.4613(6) 0.4126(5) 0.041(2) Uani 1 1 d . . . . .
H01V H 0.565678 0.483416 0.467456 0.049 Uiso 1 1 calc R U . . .
C01W C 0.8460(5) 0.7145(6) 0.1198(4) 0.035(2) Uani 1 1 d . . . . .
C01X C 0.8581(6) 0.0744(6) 0.6062(5) 0.037(2) Uani 1 1 d . . . . .
H01X H 0.823332 0.030604 0.627638 0.044 Uiso 1 1 calc R U . . .
C01Y C 0.4202(6) 0.5015(6) 0.1816(5) 0.037(2) Uani 1 1 d . . . . .
H01Y H 0.432408 0.512434 0.235183 0.045 Uiso 1 1 calc R U . . .
C01Z C 0.8035(5) 0.7191(6) 0.6188(4) 0.0317(19) Uani 1 1 d . . . . .
C020 C 0.5135(6) 0.3913(5) 0.2514(4) 0.0319(19) Uani 1 1 d . . . . .
C021 C 0.4626(5) 0.2799(6) 0.5781(5) 0.0333(19) Uani 1 1 d . . . . .
C022 C 0.8807(6) 0.4925(6) 0.8646(5) 0.037(2) Uani 1 1 d . . . . .
H022 H 0.855277 0.540404 0.889743 0.045 Uiso 1 1 calc R U . . .
C023 C 0.9594(6) 0.2008(6) 0.5425(5) 0.035(2) Uani 1 1 d . . . . .
H023 H 0.994673 0.244081 0.520819 0.042 Uiso 1 1 calc R U . . .
C024 C 0.4409(5) 0.4317(6) 0.1250(5) 0.0342(19) Uani 1 1 d . . . . .
C025 C 0.8573(6) 0.7960(5) 0.2572(5) 0.037(2) Uani 1 1 d . . . . .
C026 C 0.3798(6) 0.5563(6) 0.1564(5) 0.046(2) Uani 1 1 d . . . . .
H026 H 0.361838 0.603839 0.193426 0.055 Uiso 1 1 calc R U . . .
C027 C 0.6134(5) 0.2613(6) 0.0966(5) 0.039(2) Uani 1 1 d . . . . .
C028 C 1.1533(6) 0.5363(6) 0.5782(5) 0.037(2) Uani 1 1 d . . . . .
H028 H 1.203279 0.574152 0.561009 0.044 Uiso 1 1 calc R U . . .
C13A C 0.5856(5) 0.3420(5) 0.0937(5) 0.0314(19) Uani 1 1 d . . . . .
H13A H 0.567263 0.331318 0.038329 0.038 Uiso 1 1 calc R U . . .
C02A C 0.6165(6) 0.4951(6) 0.3666(5) 0.036(2) Uani 1 1 d . . . . .
H02A H 0.673983 0.542348 0.390918 0.043 Uiso 1 1 calc R U . . .
C02B C 0.9607(5) 0.3892(6) 0.8728(5) 0.035(2) Uani 1 1 d . . . . .
H02B H 0.991137 0.366409 0.903016 0.042 Uiso 1 1 calc R U . . .
C02C C 0.8437(5) 0.8005(6) 0.6868(5) 0.037(2) Uani 1 1 d . . . . .
C02D C 0.8756(5) 0.4586(5) 0.7840(5) 0.035(2) Uani 1 1 d . . . . .
H02D H 0.847254 0.483405 0.754259 0.042 Uiso 1 1 calc R U . . .
C02E C 1.1492(6) 0.5552(6) 0.6565(5) 0.040(2) Uani 1 1 d . . . . .
H02E H 1.195603 0.605895 0.693917 0.049 Uiso 1 1 calc R U . . .
C02F C 0.7964(5) 0.2489(5) -0.0620(4) 0.0314(19) Uani 1 1 d . . . . .
C02G C 0.3663(6) 0.5415(6) 0.0796(5) 0.045(2) Uani 1 1 d . . . . .
H02G H 0.339221 0.578056 0.061950 0.054 Uiso 1 1 calc R U . . .
C02H C 0.5980(6) 0.4607(6) 0.2869(5) 0.037(2) Uani 1 1 d . . . . .
H02H H 0.642316 0.483938 0.256407 0.044 Uiso 1 1 calc R U . . .
C02I C 0.4021(6) 0.1738(6) 0.1491(5) 0.042(2) Uani 1 1 d . . . . .
H02I H 0.445565 0.191213 0.193157 0.050 Uiso 1 1 calc R U . . .
C02J C 0.5901(6) 0.1778(6) 0.0336(5) 0.042(2) Uani 1 1 d . . . . .
H02J H 0.558634 0.172207 -0.013324 0.051 Uiso 1 1 calc R U . . .
C02K C 1.0859(6) 0.4633(6) 0.5253(5) 0.041(2) Uani 1 1 d . . . . .
H02K H 1.090924 0.451017 0.471608 0.050 Uiso 1 1 calc R U . . .
C02L C 0.6822(6) 0.1922(6) 0.1702(6) 0.044(2) Uani 1 1 d . . . . .
H02L H 0.712985 0.196236 0.216778 0.053 Uiso 1 1 calc R U . . .
C02M C 0.8993(5) 0.0447(6) 0.5392(5) 0.038(2) Uani 1 1 d . . . . .
H02M H 0.892812 -0.019297 0.515079 0.045 Uiso 1 1 calc R U . . .
C02N C 0.6604(6) 0.2676(6) 0.1653(5) 0.041(2) Uani 1 1 d . . . . .
H02N H 0.677474 0.324227 0.208757 0.049 Uiso 1 1 calc R U . . .
C02O C 0.3394(6) 0.2104(6) 0.0462(5) 0.044(2) Uani 1 1 d . . . . .
H02O H 0.338231 0.252407 0.020988 0.052 Uiso 1 1 calc R U . . .
C02P C 0.4518(6) 0.1889(5) 0.4420(5) 0.040(2) Uani 1 1 d . . . . .
C02Q C 0.3936(6) 0.4707(6) 0.0277(5) 0.047(2) Uani 1 1 d . . . . .
H02Q H 0.386622 0.461372 -0.025934 0.056 Uiso 1 1 calc R U . . .
C02R C 0.6849(6) 0.2626(6) 0.6554(6) 0.047(2) Uani 1 1 d . . . . .
H02R H 0.704076 0.317964 0.700159 0.056 Uiso 1 1 calc R U . . .
C02S C 0.2797(7) 0.1192(7) 0.0182(6) 0.059(3) Uani 1 1 d . . . . .
H02S H 0.238321 0.099423 -0.027712 0.070 Uiso 1 1 calc R U . . .
C02T C 0.7010(6) 0.1788(6) 0.5247(6) 0.049(2) Uani 1 1 d . . . . .
H02T H 0.730385 0.175368 0.478865 0.059 Uiso 1 1 calc R U . . .
C02U C 0.2770(7) 0.0569(7) 0.0525(6) 0.052(3) Uani 1 1 d . . . . .
H02U H 0.234175 -0.004591 0.031812 0.063 Uiso 1 1 calc R U . . .
C02V C 0.6136(7) 0.1855(8) 0.6572(8) 0.066(3) Uani 1 1 d . . . . .
H02V H 0.583026 0.189032 0.702448 0.079 Uiso 1 1 calc R U . . .
C02W C 0.3387(7) 0.0852(6) 0.1189(6) 0.053(3) Uani 1 1 d . . . . .
H02W H 0.337026 0.042508 0.144054 0.064 Uiso 1 1 calc R U . . .
C02X C 0.6574(7) 0.1094(7) 0.1044(7) 0.061(3) Uani 1 1 d . . . . .
H02X H 0.672675 0.057328 0.106318 0.073 Uiso 1 1 calc R U . . .
C02Y C 0.6277(8) 0.1000(7) 0.5273(8) 0.078(4) Uani 1 1 d . . . . .
H02Y H 0.606900 0.044251 0.483102 0.093 Uiso 1 1 calc R U . . .
C02Z C 0.6119(7) 0.1036(6) 0.0384(7) 0.058(3) Uani 1 1 d . . . . .
H02Z H 0.594969 0.047028 -0.005127 0.070 Uiso 1 1 calc R U . . .
C030 C 0.5877(8) 0.1062(9) 0.5952(9) 0.080(4) Uani 1 1 d . . . . .
H030 H 0.540848 0.053253 0.598012 0.096 Uiso 1 1 calc R U . . .
C031 C 0.9000(7) 0.1433(7) 0.2886(6) 0.068(3) Uani 1 1 d . . . . .
H03A H 0.936532 0.104329 0.294838 0.082 Uiso 1 1 calc R U . . .
H03B H 0.905116 0.146338 0.236061 0.082 Uiso 1 1 calc R U . . .


_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
Cl01 C012 1.718(7) . ?
Cl02 C01E 1.732(8) . ?
Cl03 C011 1.713(7) . ?
P1B C016 1.792(8) . ?
P1B C01B 1.770(8) . ?
P1B C01M 1.789(8) . ?
P1B C13B 1.871(8) . ?
Cl05 C01L 1.715(8) . ?
P1A C01I 1.770(8) . ?
P1A C020 1.787(8) . ?
P1A C024 1.806(8) . ?
P1A C13A 1.849(8) . ?
Cl07 C017 1.728(8) . ?
Cl08 C02F 1.715(8) . ?
Cl09 C021 1.737(8) . ?
Cl0A C01W 1.727(8) . ?
Cl0B C025 1.734(8) . ?
Cl0C C01P 1.725(8) . ?
Cl0D C01N 1.705(8) . ?
Cl0E C01Z 1.701(7) . ?
Cl0F C02C 1.732(8) . ?
Si1B O4B 1.754(5) . ?
Si1B O3B 1.697(5) . ?
Si1B O5B 1.659(5) . ?
Si1B O1B 1.698(5) . ?
Si1B O2B 1.766(5) . ?
Cl0H C019 1.724(7) . ?
Cl0I C01K 1.727(8) . ?
Si1A O4A 1.701(5) . ?
Si1A O5A 1.655(5) . ?
Si1A O1A 1.756(5) . ?
Si1A O3A 1.756(5) . ?
Si1A O2A 1.705(5) . ?
Cl0K C02P 1.723(8) . ?
Cl0L C031 1.742(10) . ?
Cl0M C031 1.749(11) . ?
O4B C00Y 1.356(8) . ?
O4A C018 1.351(8) . ?
O3B C015 1.348(9) . ?
O5B C13B 1.404(8) . ?
O1B C01D 1.358(9) . ?
O5A C13A 1.405(9) . ?
O1A C014 1.370(8) . ?
O3A C010 1.322(8) . ?
O2A C01J 1.351(9) . ?
O2B C01C 1.365(9) . ?
N1B C01B 1.342(9) . ?
N1B C02K 1.331(10) . ?
C00Y C012 1.372(10) . ?
C00Y C015 1.393(10) . ?
C010 C018 1.395(10) . ?
C010 C01E 1.383(10) . ?
C011 C012 1.386(10) . ?
C011 C02C 1.360(10) . ?
N1A C024 1.333(10) . ?
N1A C02Q 1.349(11) . ?
C014 C01J 1.411(10) . ?
C014 C02F 1.374(10) . ?
C015 C01Z 1.399(10) . ?
C016 C01H 1.403(10) . ?
C016 C02D 1.381(10) . ?
C017 C01C 1.349(10) . ?
C017 C02P 1.414(11) . ?
C018 C01W 1.347(10) . ?
C019 C01W 1.402(10) . ?
C019 C025 1.388(10) . ?
C01B C01R 1.398(11) . ?
C01C C01D 1.375(10) . ?
C01D C021 1.346(10) . ?
C01E C025 1.394(11) . ?
C01F H01F 0.9500 . ?
C01F C023 1.380(10) . ?
C01F C02M 1.371(11) . ?
C01G H01G 0.9500 . ?
C01G C01Q 1.373(10) . ?
C01G C01V 1.378(11) . ?
C01H H01H 0.9500 . ?
C01H C02B 1.391(10) . ?
C01I C02I 1.419(11) . ?
C01I C02O 1.404(11) . ?
C01J C01L 1.376(10) . ?
C01K C021 1.400(11) . ?
C01K C02P 1.390(11) . ?
C01L C01N 1.411(11) . ?
C01M C01O 1.412(11) . ?
C01M C023 1.379(10) . ?
C01N C01P 1.415(11) . ?
C01O H01O 0.9500 . ?
C01O C01X 1.366(11) . ?
C01P C02F 1.382(11) . ?
C01Q H01Q 0.9500 . ?
C01Q C020 1.393(11) . ?
C01R H01R 0.9500 . ?
C01R C02E 1.369(11) . ?
C01S C13B 1.478(11) . ?
C01S C02R 1.396(12) . ?
C01S C02T 1.372(11) . ?
C01T H01T 0.9500 . ?
C01T C022 1.384(11) . ?
C01T C02B 1.375(11) . ?
C13B H13B 1.0000 . ?
C01V H01V 0.9500 . ?
C01V C02A 1.410(12) . ?
C01X H01X 0.9500 . ?
C01X C02M 1.390(11) . ?
C01Y H01Y 0.9500 . ?
C01Y C024 1.370(11) . ?
C01Y C026 1.410(11) . ?
C01Z C02C 1.434(11) . ?
C020 C02H 1.396(11) . ?
C022 H022 0.9500 . ?
C022 C02D 1.392(11) . ?
C023 H023 0.9500 . ?
C026 H026 0.9500 . ?
C026 C02G 1.359(12) . ?
C027 C13A 1.506(11) . ?
C027 C02J 1.392(11) . ?
C027 C02N 1.410(11) . ?
C028 H028 0.9500 . ?
C028 C02E 1.377(11) . ?
C028 C02K 1.366(11) . ?
C13A H13A 1.0000 . ?
C02A H02A 0.9500 . ?
C02A C02H 1.377(11) . ?
C02B H02B 0.9500 . ?
C02D H02D 0.9500 . ?
C02E H02E 0.9500 . ?
C02G H02G 0.9500 . ?
C02G C02Q 1.396(12) . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?
C02I C02W 1.379(12) . ?
C02J H02J 0.9500 . ?
C02J C02Z 1.370(12) . ?
C02K H02K 0.9500 . ?
C02L H02L 0.9500 . ?
C02L C02N 1.389(11) . ?
C02L C02X 1.410(13) . ?
C02M H02M 0.9500 . ?
C02N H02N 0.9500 . ?
C02O H02O 0.9500 . ?
C02O C02S 1.388(12) . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02V 1.391(12) . ?
C02S H02S 0.9500 . ?
C02S C02U 1.355(13) . ?
C02T H02T 0.9500 . ?
C02T C02Y 1.429(15) . ?
C02U H02U 0.9500 . ?
C02U C02W 1.390(13) . ?
C02V H02V 0.9500 . ?
C02V C030 1.341(16) . ?
C02W H02W 0.9500 . ?
C02X H02X 0.9500 . ?
C02X C02Z 1.359(14) . ?
C02Y H02Y 0.9500 . ?
C02Y C030 1.379(17) . ?
C02Z H02Z 0.9500 . ?
C030 H030 0.9500 . ?
C031 H03A 0.9900 . ?
C031 H03B 0.9900 . ?

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
C016 P1B C13B 113.3(3) . . ?
C01B P1B C016 108.8(4) . . ?
C01B P1B C01M 111.4(4) . . ?
C01B P1B C13B 107.0(4) . . ?
C01M P1B C016 111.7(3) . . ?
C01M P1B C13B 104.7(3) . . ?
C01I P1A C020 111.2(4) . . ?
C01I P1A C024 110.1(4) . . ?
C01I P1A C13A 105.6(4) . . ?
C020 P1A C024 109.0(4) . . ?
C020 P1A C13A 113.8(4) . . ?
C024 P1A C13A 107.1(4) . . ?
O4B Si1B O2B 175.4(3) . . ?
O3B Si1B O4B 89.9(3) . . ?
O3B Si1B O1B 125.8(3) . . ?
O3B Si1B O2B 88.3(3) . . ?
O5B Si1B O4B 88.8(2) . . ?
O5B Si1B O3B 115.7(3) . . ?
O5B Si1B O1B 118.4(3) . . ?
O5B Si1B O2B 95.7(2) . . ?
O1B Si1B O4B 88.4(2) . . ?
O1B Si1B O2B 89.3(3) . . ?
O4A Si1A O1A 87.6(2) . . ?
O4A Si1A O3A 89.3(2) . . ?
O4A Si1A O2A 125.1(3) . . ?
O5A Si1A O4A 116.0(3) . . ?
O5A Si1A O1A 95.5(3) . . ?
O5A Si1A O3A 89.7(2) . . ?
O5A Si1A O2A 118.8(3) . . ?
O1A Si1A O3A 174.7(3) . . ?
O2A Si1A O1A 89.8(2) . . ?
O2A Si1A O3A 88.5(3) . . ?
C00Y O4B Si1B 111.4(5) . . ?
C018 O4A Si1A 112.7(4) . . ?
C015 O3B Si1B 112.3(4) . . ?
C13B O5B Si1B 128.0(5) . . ?
C01D O1B Si1B 113.3(4) . . ?
C13A O5A Si1A 129.0(4) . . ?
C014 O1A Si1A 112.5(4) . . ?
C010 O3A Si1A 111.7(5) . . ?
C01J O2A Si1A 113.2(5) . . ?
C01C O2B Si1B 111.4(5) . . ?
C02K N1B C01B 117.5(7) . . ?
O4B C00Y C012 126.7(7) . . ?
O4B C00Y C015 111.4(7) . . ?
C012 C00Y C015 121.9(7) . . ?
O3A C010 C018 113.1(7) . . ?
O3A C010 C01E 127.3(7) . . ?
C01E C010 C018 119.6(7) . . ?
C012 C011 Cl03 120.5(6) . . ?
C02C C011 Cl03 119.5(6) . . ?
C02C C011 C012 120.0(7) . . ?
C00Y C012 Cl01 118.1(6) . . ?
C00Y C012 C011 119.6(6) . . ?
C011 C012 Cl01 122.3(6) . . ?
C024 N1A C02Q 116.1(7) . . ?
O1A C014 C01J 110.7(6) . . ?
O1A C014 C02F 127.0(6) . . ?
C02F C014 C01J 122.3(6) . . ?
O3B C015 C00Y 114.0(6) . . ?
O3B C015 C01Z 126.5(7) . . ?
C00Y C015 C01Z 119.5(7) . . ?
C01H C016 P1B 118.6(6) . . ?
C02D C016 P1B 121.3(6) . . ?
C02D C016 C01H 119.9(7) . . ?
C01C C017 Cl07 121.2(7) . . ?
C01C C017 C02P 118.3(7) . . ?
C02P C017 Cl07 120.4(6) . . ?
O4A C018 C010 112.4(6) . . ?
C01W C018 O4A 127.1(7) . . ?
C01W C018 C010 120.5(7) . . ?
C01W C019 Cl0H 121.2(6) . . ?
C025 C019 Cl0H 119.9(6) . . ?
C025 C019 C01W 119.0(7) . . ?
N1B C01B P1B 115.2(6) . . ?
N1B C01B C01R 122.5(7) . . ?
C01R C01B P1B 122.3(6) . . ?
O2B C01C C01D 112.3(7) . . ?
C017 C01C O2B 125.3(7) . . ?
C017 C01C C01D 122.3(8) . . ?
O1B C01D C01C 113.5(7) . . ?
C021 C01D O1B 125.9(7) . . ?
C021 C01D C01C 120.6(7) . . ?
C010 C01E Cl02 118.2(6) . . ?
C010 C01E C025 120.1(7) . . ?
C025 C01E Cl02 121.7(6) . . ?
C023 C01F H01F 119.7 . . ?
C02M C01F H01F 119.7 . . ?
C02M C01F C023 120.6(8) . . ?
C01Q C01G H01G 119.4 . . ?
C01Q C01G C01V 121.1(8) . . ?
C01V C01G H01G 119.4 . . ?
C016 C01H H01H 120.1 . . ?
C02B C01H C016 119.8(7) . . ?
C02B C01H H01H 120.1 . . ?
C02I C01I P1A 119.8(6) . . ?
C02O C01I P1A 120.2(6) . . ?
C02O C01I C02I 119.8(8) . . ?
O2A C01J C014 113.8(6) . . ?
O2A C01J C01L 126.8(7) . . ?
C01L C01J C014 119.3(7) . . ?
C021 C01K Cl0I 120.1(6) . . ?
C02P C01K Cl0I 120.1(6) . . ?
C02P C01K C021 119.8(7) . . ?
C01J C01L Cl05 118.4(6) . . ?
C01J C01L C01N 119.8(7) . . ?
C01N C01L Cl05 121.7(6) . . ?
C01O C01M P1B 119.4(6) . . ?
C023 C01M P1B 120.2(6) . . ?
C023 C01M C01O 119.7(7) . . ?
C01L C01N Cl0D 119.9(6) . . ?
C01L C01N C01P 118.7(7) . . ?
C01P C01N Cl0D 121.3(6) . . ?
C01M C01O H01O 120.2 . . ?
C01X C01O C01M 119.5(8) . . ?
C01X C01O H01O 120.2 . . ?
C01N C01P Cl0C 119.0(6) . . ?
C02F C01P Cl0C 119.2(6) . . ?
C02F C01P C01N 121.7(7) . . ?
C01G C01Q H01Q 119.9 . . ?
C01G C01Q C020 120.2(8) . . ?
C020 C01Q H01Q 119.9 . . ?
C01B C01R H01R 120.6 . . ?
C02E C01R C01B 118.9(7) . . ?
C02E C01R H01R 120.6 . . ?
C02R C01S C13B 119.5(8) . . ?
C02T C01S C13B 121.3(8) . . ?
C02T C01S C02R 119.1(8) . . ?
C022 C01T H01T 120.1 . . ?
C02B C01T H01T 120.1 . . ?
C02B C01T C022 119.8(8) . . ?
P1B C13B H13B 108.3 . . ?
O5B C13B P1B 105.1(5) . . ?
O5B C13B C01S 117.3(6) . . ?
O5B C13B H13B 108.3 . . ?
C01S C13B P1B 109.4(5) . . ?
C01S C13B H13B 108.3 . . ?
C01G C01V H01V 120.8 . . ?
C01G C01V C02A 118.5(8) . . ?
C02A C01V H01V 120.8 . . ?
C018 C01W Cl0A 119.4(6) . . ?
C018 C01W C019 121.0(7) . . ?
C019 C01W Cl0A 119.6(6) . . ?
C01O C01X H01X 119.9 . . ?
C01O C01X C02M 120.3(8) . . ?
C02M C01X H01X 119.9 . . ?
C024 C01Y H01Y 121.7 . . ?
C024 C01Y C026 116.6(8) . . ?
C026 C01Y H01Y 121.7 . . ?
C015 C01Z Cl0E 119.2(6) . . ?
C015 C01Z C02C 117.3(7) . . ?
C02C C01Z Cl0E 123.5(6) . . ?
C01Q C020 P1A 120.1(6) . . ?
C01Q C020 C02H 119.8(7) . . ?
C02H C020 P1A 119.8(6) . . ?
C01D C021 Cl09 119.5(6) . . ?
C01D C021 C01K 119.5(7) . . ?
C01K C021 Cl09 120.8(6) . . ?
C01T C022 H022 119.5 . . ?
C01T C022 C02D 120.9(8) . . ?
C02D C022 H022 119.5 . . ?
C01F C023 H023 120.1 . . ?
C01M C023 C01F 119.8(7) . . ?
C01M C023 H023 120.1 . . ?
N1A C024 P1A 113.4(6) . . ?
N1A C024 C01Y 125.2(8) . . ?
C01Y C024 P1A 121.4(6) . . ?
C019 C025 Cl0B 120.3(6) . . ?
C019 C025 C01E 119.9(7) . . ?
C01E C025 Cl0B 119.8(6) . . ?
C01Y C026 H026 119.7 . . ?
C02G C026 C01Y 120.5(8) . . ?
C02G C026 H026 119.7 . . ?
C02J C027 C13A 121.4(7) . . ?
C02J C027 C02N 118.3(8) . . ?
C02N C027 C13A 120.2(8) . . ?
C02E C028 H028 119.9 . . ?
C02K C028 H028 119.9 . . ?
C02K C028 C02E 120.2(8) . . ?
P1A C13A H13A 108.8 . . ?
O5A C13A P1A 105.7(5) . . ?
O5A C13A C027 114.4(6) . . ?
O5A C13A H13A 108.8 . . ?
C027 C13A P1A 110.1(5) . . ?
C027 C13A H13A 108.8 . . ?
C01V C02A H02A 119.5 . . ?
C02H C02A C01V 121.1(8) . . ?
C02H C02A H02A 119.5 . . ?
C01H C02B H02B 119.9 . . ?
C01T C02B C01H 120.2(7) . . ?
C01T C02B H02B 119.9 . . ?
C011 C02C Cl0F 121.8(6) . . ?
C011 C02C C01Z 121.7(7) . . ?
C01Z C02C Cl0F 116.5(6) . . ?
C016 C02D C022 119.4(8) . . ?
C016 C02D H02D 120.3 . . ?
C022 C02D H02D 120.3 . . ?
C01R C02E C028 118.0(8) . . ?
C01R C02E H02E 121.0 . . ?
C028 C02E H02E 121.0 . . ?
C014 C02F Cl08 118.8(6) . . ?
C014 C02F C01P 118.0(7) . . ?
C01P C02F Cl08 123.2(6) . . ?
C026 C02G H02G 121.3 . . ?
C026 C02G C02Q 117.4(8) . . ?
C02Q C02G H02G 121.3 . . ?
C020 C02H H02H 120.4 . . ?
C02A C02H C020 119.2(8) . . ?
C02A C02H H02H 120.4 . . ?
C01I C02I H02I 120.5 . . ?
C02W C02I C01I 118.9(9) . . ?
C02W C02I H02I 120.5 . . ?
C027 C02J H02J 119.6 . . ?
C02Z C02J C027 120.7(9) . . ?
C02Z C02J H02J 119.6 . . ?
N1B C02K C028 122.8(8) . . ?
N1B C02K H02K 118.6 . . ?
C028 C02K H02K 118.6 . . ?
C02N C02L H02L 120.8 . . ?
C02N C02L C02X 118.5(9) . . ?
C02X C02L H02L 120.8 . . ?
C01F C02M C01X 120.0(8) . . ?
C01F C02M H02M 120.0 . . ?
C01X C02M H02M 120.0 . . ?
C027 C02N H02N 119.6 . . ?
C02L C02N C027 120.9(8) . . ?
C02L C02N H02N 119.6 . . ?
C01I C02O H02O 121.2 . . ?
C02S C02O C01I 117.6(8) . . ?
C02S C02O H02O 121.2 . . ?
C017 C02P Cl0K 120.1(7) . . ?
C01K C02P Cl0K 120.6(7) . . ?
C01K C02P C017 119.3(7) . . ?
N1A C02Q C02G 124.0(8) . . ?
N1A C02Q H02Q 118.0 . . ?
C02G C02Q H02Q 118.0 . . ?
C01S C02R H02R 119.7 . . ?
C02V C02R C01S 120.6(10) . . ?
C02V C02R H02R 119.7 . . ?
C02O C02S H02S 118.1 . . ?
C02U C02S C02O 123.8(10) . . ?
C02U C02S H02S 118.1 . . ?
C01S C02T H02T 120.2 . . ?
C01S C02T C02Y 119.7(10) . . ?
C02Y C02T H02T 120.2 . . ?
C02S C02U H02U 120.9 . . ?
C02S C02U C02W 118.2(10) . . ?
C02W C02U H02U 120.9 . . ?
C02R C02V H02V 119.9 . . ?
C030 C02V C02R 120.2(12) . . ?
C030 C02V H02V 119.9 . . ?
C02I C02W C02U 121.6(9) . . ?
C02I C02W H02W 119.2 . . ?
C02U C02W H02W 119.2 . . ?
C02L C02X H02X 119.8 . . ?
C02Z C02X C02L 120.4(9) . . ?
C02Z C02X H02X 119.8 . . ?
C02T C02Y H02Y 120.5 . . ?
C030 C02Y C02T 119.0(11) . . ?
C030 C02Y H02Y 120.5 . . ?
C02J C02Z H02Z 119.4 . . ?
C02X C02Z C02J 121.2(10) . . ?
C02X C02Z H02Z 119.4 . . ?
C02V C030 C02Y 121.3(11) . . ?
C02V C030 H030 119.3 . . ?
C02Y C030 H030 119.3 . . ?
Cl0L C031 Cl0M 111.5(6) . . ?
Cl0L C031 H03A 109.3 . . ?
Cl0L C031 H03B 109.3 . . ?
Cl0M C031 H03A 109.3 . . ?
Cl0M C031 H03B 109.3 . . ?
H03A C031 H03B 108.0 . . ?

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
Cl02 C01E C025 Cl0B -1.9(10) . . . . ?
Cl02 C01E C025 C019 178.3(6) . . . . ?
Cl03 C011 C012 Cl01 2.0(9) . . . . ?
Cl03 C011 C012 C00Y -177.6(5) . . . . ?
Cl03 C011 C02C Cl0F -0.9(10) . . . . ?
Cl03 C011 C02C C01Z 177.5(6) . . . . ?
P1B C016 C01H C02B 175.5(6) . . . . ?
P1B C016 C02D C022 -176.1(6) . . . . ?
P1B C01B C01R C02E 179.5(6) . . . . ?
P1B C01M C01O C01X 169.6(6) . . . . ?
P1B C01M C023 C01F -169.6(6) . . . . ?
Cl05 C01L C01N Cl0D 1.1(10) . . . . ?
Cl05 C01L C01N C01P 177.9(6) . . . . ?
P1A C01I C02I C02W -177.6(6) . . . . ?
P1A C01I C02O C02S 175.6(7) . . . . ?
P1A C020 C02H C02A 176.0(6) . . . . ?
Cl07 C017 C01C O2B -3.1(11) . . . . ?
Cl07 C017 C01C C01D -179.6(6) . . . . ?
Cl07 C017 C02P Cl0K -1.5(10) . . . . ?
Cl07 C017 C02P C01K 177.3(6) . . . . ?
Cl0C C01P C02F Cl08 5.8(10) . . . . ?
Cl0C C01P C02F C014 -177.3(6) . . . . ?
Cl0D C01N C01P Cl0C -6.4(10) . . . . ?
Cl0D C01N C01P C02F 176.7(6) . . . . ?
Cl0E C01Z C02C Cl0F -2.9(9) . . . . ?
Cl0E C01Z C02C C011 178.7(6) . . . . ?
Si1B O4B C00Y C012 -172.5(6) . . . . ?
Si1B O4B C00Y C015 8.6(7) . . . . ?
Si1B O3B C015 C00Y -4.2(8) . . . . ?
Si1B O3B C015 C01Z 175.3(7) . . . . ?
Si1B O5B C13B P1B -171.0(3) . . . . ?
Si1B O5B C13B C01S -49.3(9) . . . . ?
Si1B O1B C01D C01C -3.8(8) . . . . ?
Si1B O1B C01D C021 175.9(6) . . . . ?
Si1B O2B C01C C017 -176.2(6) . . . . ?
Si1B O2B C01C C01D 0.6(7) . . . . ?
Cl0H C019 C01W Cl0A 1.0(10) . . . . ?
Cl0H C019 C01W C018 -179.6(6) . . . . ?
Cl0H C019 C025 Cl0B 0.9(10) . . . . ?
Cl0H C019 C025 C01E -179.4(6) . . . . ?
Cl0I C01K C021 Cl09 2.1(10) . . . . ?
Cl0I C01K C021 C01D 176.0(6) . . . . ?
Cl0I C01K C02P Cl0K 3.7(10) . . . . ?
Cl0I C01K C02P C017 -175.1(6) . . . . ?
Si1A O4A C018 C010 4.0(7) . . . . ?
Si1A O4A C018 C01W -176.7(7) . . . . ?
Si1A O5A C13A P1A 170.9(3) . . . . ?
Si1A O5A C13A C027 49.7(9) . . . . ?
Si1A O1A C014 C01J 0.2(7) . . . . ?
Si1A O1A C014 C02F -178.0(6) . . . . ?
Si1A O3A C010 C018 -7.9(7) . . . . ?
Si1A O3A C010 C01E 173.7(6) . . . . ?
Si1A O2A C01J C014 2.7(8) . . . . ?
Si1A O2A C01J C01L -176.1(6) . . . . ?
O4B Si1B O3B C015 7.6(5) . . . . ?
O4B Si1B O5B C13B 151.7(6) . . . . ?
O4B Si1B O1B C01D 179.4(5) . . . . ?
O4B C00Y C012 Cl01 1.0(10) . . . . ?
O4B C00Y C012 C011 -179.4(7) . . . . ?
O4B C00Y C015 O3B -3.0(9) . . . . ?
O4B C00Y C015 C01Z 177.4(7) . . . . ?
O4A Si1A O5A C13A 119.2(6) . . . . ?
O4A Si1A O1A C014 126.3(5) . . . . ?
O4A Si1A O3A C010 8.5(5) . . . . ?
O4A Si1A O2A C01J -89.1(5) . . . . ?
O4A C018 C01W Cl0A -1.0(11) . . . . ?
O4A C018 C01W C019 179.6(7) . . . . ?
O3B Si1B O4B C00Y -9.3(5) . . . . ?
O3B Si1B O5B C13B -119.0(6) . . . . ?
O3B Si1B O1B C01D 90.7(5) . . . . ?
O3B Si1B O2B C01C -128.1(5) . . . . ?
O3B C015 C01Z Cl0E 3.9(11) . . . . ?
O3B C015 C01Z C02C -178.1(7) . . . . ?
O5B Si1B O4B C00Y 106.3(5) . . . . ?
O5B Si1B O3B C015 -81.1(5) . . . . ?
O5B Si1B O1B C01D -92.8(5) . . . . ?
O5B Si1B O2B C01C 116.3(5) . . . . ?
O1B Si1B O4B C00Y -135.2(5) . . . . ?
O1B Si1B O3B C015 95.5(5) . . . . ?
O1B Si1B O5B C13B 64.2(6) . . . . ?
O1B Si1B O2B C01C -2.2(5) . . . . ?
O1B C01D C021 Cl09 -3.4(11) . . . . ?
O1B C01D C021 C01K -177.4(7) . . . . ?
O5A Si1A O4A C018 82.4(5) . . . . ?
O5A Si1A O1A C014 -117.8(5) . . . . ?
O5A Si1A O3A C010 -107.5(5) . . . . ?
O5A Si1A O2A C01J 94.0(5) . . . . ?
O1A Si1A O4A C018 177.4(5) . . . . ?
O1A Si1A O5A C13A 29.1(6) . . . . ?
O1A Si1A O2A C01J -2.2(5) . . . . ?
O1A C014 C01J O2A -1.8(9) . . . . ?
O1A C014 C01J C01L 177.1(6) . . . . ?
O1A C014 C02F Cl08 -2.1(11) . . . . ?
O1A C014 C02F C01P -179.2(7) . . . . ?
O3A Si1A O4A C018 -6.9(5) . . . . ?
O3A Si1A O5A C13A -151.8(6) . . . . ?
O3A Si1A O2A C01J -177.1(5) . . . . ?
O3A C010 C018 O4A 2.7(9) . . . . ?
O3A C010 C018 C01W -176.7(7) . . . . ?
O3A C010 C01E Cl02 -1.7(10) . . . . ?
O3A C010 C01E C025 177.4(7) . . . . ?
O2A Si1A O4A C018 -94.6(5) . . . . ?
O2A Si1A O5A C13A -63.7(7) . . . . ?
O2A Si1A O1A C014 1.1(5) . . . . ?
O2A Si1A O3A C010 133.6(5) . . . . ?
O2A C01J C01L Cl05 3.1(11) . . . . ?
O2A C01J C01L C01N -177.3(7) . . . . ?
O2B Si1B O3B C015 -176.6(5) . . . . ?
O2B Si1B O5B C13B -28.2(6) . . . . ?
O2B Si1B O1B C01D 3.3(5) . . . . ?
O2B C01C C01D O1B 2.0(9) . . . . ?
O2B C01C C01D C021 -177.7(7) . . . . ?
N1B C01B C01R C02E -2.4(12) . . . . ?
C00Y C015 C01Z Cl0E -176.6(6) . . . . ?
C00Y C015 C01Z C02C 1.4(11) . . . . ?
C010 C018 C01W Cl0A 178.2(6) . . . . ?
C010 C018 C01W C019 -1.2(12) . . . . ?
C010 C01E C025 Cl0B 178.9(6) . . . . ?
C010 C01E C025 C019 -0.8(12) . . . . ?
C012 C00Y C015 O3B 178.0(6) . . . . ?
C012 C00Y C015 C01Z -1.5(11) . . . . ?
C012 C011 C02C Cl0F 178.7(6) . . . . ?
C012 C011 C02C C01Z -2.9(12) . . . . ?
C014 C01J C01L Cl05 -175.7(5) . . . . ?
C014 C01J C01L C01N 4.0(11) . . . . ?
C015 C00Y C012 Cl01 179.8(6) . . . . ?
C015 C00Y C012 C011 -0.6(11) . . . . ?
C015 C01Z C02C Cl0F 179.2(6) . . . . ?
C015 C01Z C02C C011 0.8(11) . . . . ?
C016 P1B C01B N1B -171.9(5) . . . . ?
C016 P1B C01B C01R 6.2(8) . . . . ?
C016 P1B C01M C01O 37.5(7) . . . . ?
C016 P1B C01M C023 -151.6(6) . . . . ?
C016 P1B C13B O5B 51.1(6) . . . . ?
C016 P1B C13B C01S -75.7(6) . . . . ?
C016 C01H C02B C01T 1.3(12) . . . . ?
C017 C01C C01D O1B 178.9(7) . . . . ?
C017 C01C C01D C021 -0.9(12) . . . . ?
C018 C010 C01E Cl02 179.9(6) . . . . ?
C018 C010 C01E C025 -0.9(11) . . . . ?
C01B P1B C016 C01H -94.3(7) . . . . ?
C01B P1B C016 C02D 80.7(7) . . . . ?
C01B P1B C01M C01O 159.4(6) . . . . ?
C01B P1B C01M C023 -29.7(8) . . . . ?
C01B P1B C13B O5B -68.8(5) . . . . ?
C01B P1B C13B C01S 164.5(5) . . . . ?
C01B N1B C02K C028 -3.1(12) . . . . ?
C01B C01R C02E C028 0.3(12) . . . . ?
C01C C017 C02P Cl0K 177.2(6) . . . . ?
C01C C017 C02P C01K -4.0(12) . . . . ?
C01C C01D C021 Cl09 176.2(6) . . . . ?
C01C C01D C021 C01K 2.2(12) . . . . ?
C01E C010 C018 O4A -178.7(6) . . . . ?
C01E C010 C018 C01W 1.9(11) . . . . ?
C01G C01Q C020 P1A -175.8(6) . . . . ?
C01G C01Q C020 C02H -2.4(12) . . . . ?
C01G C01V C02A C02H -2.7(12) . . . . ?
C01H C016 C02D C022 -1.2(12) . . . . ?
C01I P1A C020 C01Q -29.0(7) . . . . ?
C01I P1A C020 C02H 157.6(6) . . . . ?
C01I P1A C024 N1A -66.3(7) . . . . ?
C01I P1A C024 C01Y 112.4(7) . . . . ?
C01I P1A C13A O5A -174.6(5) . . . . ?
C01I P1A C13A C027 -50.6(6) . . . . ?
C01I C02I C02W C02U 2.7(13) . . . . ?
C01I C02O C02S C02U 1.2(14) . . . . ?
C01J C014 C02F Cl08 179.9(6) . . . . ?
C01J C014 C02F C01P 2.8(11) . . . . ?
C01J C01L C01N Cl0D -178.6(6) . . . . ?
C01J C01L C01N C01P -1.8(12) . . . . ?
C01L C01N C01P Cl0C 176.8(6) . . . . ?
C01L C01N C01P C02F 0.0(12) . . . . ?
C01M P1B C016 C01H 29.0(7) . . . . ?
C01M P1B C016 C02D -156.0(6) . . . . ?
C01M P1B C01B N1B 64.6(6) . . . . ?
C01M P1B C01B C01R -117.3(7) . . . . ?
C01M P1B C13B O5B 173.0(5) . . . . ?
C01M P1B C13B C01S 46.2(6) . . . . ?
C01M C01O C01X C02M 0.8(12) . . . . ?
C01N C01P C02F Cl08 -177.4(6) . . . . ?
C01N C01P C02F C014 -0.5(12) . . . . ?
C01O C01M C023 C01F 1.3(12) . . . . ?
C01O C01X C02M C01F -0.1(12) . . . . ?
C01Q C01G C01V C02A 2.9(12) . . . . ?
C01Q C020 C02H C02A 2.5(12) . . . . ?
C01S C02R C02V C030 1.9(13) . . . . ?
C01S C02T C02Y C030 -1.5(14) . . . . ?
C01T C022 C02D C016 0.4(12) . . . . ?
C13B P1B C016 C01H 146.9(6) . . . . ?
C13B P1B C016 C02D -38.1(8) . . . . ?
C13B P1B C01B N1B -49.2(6) . . . . ?
C13B P1B C01B C01R 128.9(6) . . . . ?
C13B P1B C01M C01O -85.4(7) . . . . ?
C13B P1B C01M C023 85.5(7) . . . . ?
C13B C01S C02R C02V -177.4(8) . . . . ?
C13B C01S C02T C02Y 177.1(8) . . . . ?
C01V C01G C01Q C020 -0.4(12) . . . . ?
C01V C02A C02H C020 0.0(12) . . . . ?
C01W C019 C025 Cl0B -178.2(6) . . . . ?
C01W C019 C025 C01E 1.5(12) . . . . ?
C01Y C026 C02G C02Q 0.1(13) . . . . ?
C020 P1A C01I C02I -34.0(7) . . . . ?
C020 P1A C01I C02O 151.1(6) . . . . ?
C020 P1A C024 N1A 171.5(6) . . . . ?
C020 P1A C024 C01Y -9.8(8) . . . . ?
C020 P1A C13A O5A -52.4(6) . . . . ?
C020 P1A C13A C027 71.6(6) . . . . ?
C021 C01K C02P Cl0K -175.7(6) . . . . ?
C021 C01K C02P C017 5.4(12) . . . . ?
C022 C01T C02B C01H -2.1(12) . . . . ?
C023 C01F C02M C01X 0.0(11) . . . . ?
C023 C01M C01O C01X -1.3(12) . . . . ?
C024 P1A C01I C02I -154.8(6) . . . . ?
C024 P1A C01I C02O 30.2(8) . . . . ?
C024 P1A C020 C01Q 92.6(7) . . . . ?
C024 P1A C020 C02H -80.9(7) . . . . ?
C024 P1A C13A O5A 68.1(6) . . . . ?
C024 P1A C13A C027 -167.9(5) . . . . ?
C024 N1A C02Q C02G -2.0(13) . . . . ?
C024 C01Y C026 C02G -2.6(13) . . . . ?
C025 C019 C01W Cl0A -180.0(6) . . . . ?
C025 C019 C01W C018 -0.6(12) . . . . ?
C026 C01Y C024 P1A -175.6(6) . . . . ?
C026 C01Y C024 N1A 3.0(13) . . . . ?
C026 C02G C02Q N1A 2.3(14) . . . . ?
C027 C02J C02Z C02X -0.5(13) . . . . ?
C13A P1A C01I C02I 89.9(7) . . . . ?
C13A P1A C01I C02O -85.0(7) . . . . ?
C13A P1A C020 C01Q -148.0(6) . . . . ?
C13A P1A C020 C02H 38.6(8) . . . . ?
C13A P1A C024 N1A 48.0(7) . . . . ?
C13A P1A C024 C01Y -133.3(7) . . . . ?
C13A C027 C02J C02Z -176.8(8) . . . . ?
C13A C027 C02N C02L 176.6(7) . . . . ?
C02B C01T C022 C02D 1.3(12) . . . . ?
C02C C011 C012 Cl01 -177.6(6) . . . . ?
C02C C011 C012 C00Y 2.8(11) . . . . ?
C02D C016 C01H C02B 0.4(12) . . . . ?
C02E C028 C02K N1B 1.1(13) . . . . ?
C02F C014 C01J O2A 176.4(7) . . . . ?
C02F C014 C01J C01L -4.7(11) . . . . ?
C02I C01I C02O C02S 0.7(12) . . . . ?
C02J C027 C13A P1A 103.1(8) . . . . ?
C02J C027 C13A O5A -138.1(7) . . . . ?
C02J C027 C02N C02L -0.6(12) . . . . ?
C02K N1B C01B P1B -178.1(6) . . . . ?
C02K N1B C01B C01R 3.7(11) . . . . ?
C02K C028 C02E C01R 0.3(12) . . . . ?
C02L C02X C02Z C02J 0.9(15) . . . . ?
C02M C01F C023 C01M -0.6(12) . . . . ?
C02N C027 C13A P1A -74.0(8) . . . . ?
C02N C027 C13A O5A 44.8(10) . . . . ?
C02N C027 C02J C02Z 0.3(12) . . . . ?
C02N C02L C02X C02Z -1.1(14) . . . . ?
C02O C01I C02I C02W -2.6(11) . . . . ?
C02O C02S C02U C02W -1.2(15) . . . . ?
C02P C017 C01C O2B 178.2(7) . . . . ?
C02P C017 C01C C01D 1.7(12) . . . . ?
C02P C01K C021 Cl09 -178.5(6) . . . . ?
C02P C01K C021 C01D -4.6(12) . . . . ?
C02Q N1A C024 P1A 177.9(6) . . . . ?
C02Q N1A C024 C01Y -0.8(12) . . . . ?
C02R C01S C13B P1B 75.2(8) . . . . ?
C02R C01S C13B O5B -44.3(10) . . . . ?
C02R C01S C02T C02Y 0.5(12) . . . . ?
C02R C02V C030 C02Y -2.9(15) . . . . ?
C02S C02U C02W C02I -0.9(14) . . . . ?
C02T C01S C13B P1B -101.4(8) . . . . ?
C02T C01S C13B O5B 139.1(7) . . . . ?
C02T C01S C02R C02V -0.7(12) . . . . ?
C02T C02Y C030 C02V 2.7(15) . . . . ?
C02X C02L C02N C027 1.0(12) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 88 electrons were 
found in a volume of 362Å³ in 1 void per unit cell. 
This is consistent with the presence of 0.5[CH2Cl2] 
per Formula Unit which account for 84 electrons per unit cell.
;
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 0.430 0.135 0.803 181.2 44.2 '1 DCM'
2 0.570 0.865 0.197 181.2 44.6 '1 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dhsb11_0m
_database_code_depnum_ccdc_archive 'CCDC 2091070'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-20
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H14 Cl8 N O4 P Si'
_chemical_formula_sum            'C29 H14 Cl8 N O4 P Si'
_chemical_formula_weight         783.07
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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                   12.5198(17)
_cell_length_b                   12.5964(18)
_cell_length_c                   12.8616(17)
_cell_angle_alpha                63.404(5)
_cell_angle_beta                 83.620(5)
_cell_angle_gamma                86.982(5)
_cell_volume                     1802.5(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7102
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.227
_cell_measurement_theta_min      2.296
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.886
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6276
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1468 before and 0.0909 after correction. The Ratio of minimum to maximum transmission is 0.7872. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stab
_exptl_crystal_F_000             784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -2.00 -3.00 0.0710
1.00 2.00 3.00 0.0660
1.00 4.00 0.00 0.0320
-1.00 -5.00 2.00 0.0100
-5.00 1.00 -1.00 0.0100
5.00 -1.00 1.00 0.0140
1.00 4.00 -1.00 0.0220

_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.029
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1062
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25130
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.297
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3878
_reflns_number_total             6339
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6339
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.001
_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)+(0.0594P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1364
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C17(H17), C19(H19), C26(H26), C29(H29), C25(H25), C15(H15),
 C28(H28), C16(H16), C27(H27), C23(H23), C20(H20), C22(H22), C21(H21)
;
_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
Cl01 Cl 0.55460(12) 0.04221(12) 0.79705(10) 0.0302(3) Uani 1 1 d . . . . .
Cl02 Cl 0.38116(11) 0.68537(12) 0.45620(10) 0.0307(3) Uani 1 1 d . . . . .
Cl03 Cl 0.72858(11) 0.21327(12) 1.13380(10) 0.0299(3) Uani 1 1 d . . . . .
Cl04 Cl 0.69926(12) -0.13032(12) 0.99220(11) 0.0328(3) Uani 1 1 d . . . . .
Cl05 Cl 0.18666(11) 0.45521(13) 0.97772(10) 0.0343(4) Uani 1 1 d . . . . .
P1 P 0.71322(12) 0.47431(12) 0.69540(11) 0.0234(3) Uani 1 1 d . . . . .
Cl07 Cl 0.79117(12) -0.04202(12) 1.15625(11) 0.0336(3) Uani 1 1 d . . . . .
Cl08 Cl 0.14719(12) 0.75759(13) 0.52242(11) 0.0380(4) Uani 1 1 d . . . . .
Cl09 Cl 0.05151(12) 0.64814(14) 0.78377(12) 0.0370(4) Uani 1 1 d . . . . .
Si1 Si 0.53140(12) 0.41823(12) 0.80487(11) 0.0220(3) Uani 1 1 d . . . . .
O4 O 0.4823(3) 0.5033(3) 0.6706(3) 0.0225(8) Uani 1 1 d . . . . .
O2 O 0.5970(3) 0.3493(3) 0.9318(3) 0.0223(8) Uani 1 1 d . . . . .
O3 O 0.4090(3) 0.4227(3) 0.8785(3) 0.0228(8) Uani 1 1 d . . . . .
O1 O 0.5259(3) 0.2842(3) 0.7983(3) 0.0245(8) Uani 1 1 d . . . . .
N1 N 0.5869(3) 0.5649(3) 0.8015(3) 0.0213(10) Uani 1 1 d . . . . .
C7 C 0.3409(4) 0.4979(4) 0.8025(4) 0.0207(11) Uani 1 1 d . . . . .
C8 C 0.3841(4) 0.5456(5) 0.6860(4) 0.0240(12) Uani 1 1 d . . . . .
C13 C 0.6860(4) 0.5903(4) 0.7428(4) 0.0235(12) Uani 1 1 d . . . . .
C2 C 0.6220(4) 0.2358(4) 0.9558(4) 0.0206(11) Uani 1 1 d . . . . .
C3 C 0.6834(4) 0.1626(5) 1.0419(4) 0.0232(12) Uani 1 1 d . . . . .
C4 C 0.7103(4) 0.0483(4) 1.0528(4) 0.0214(11) Uani 1 1 d . . . . .
C5 C 0.6698(4) 0.0107(4) 0.9774(4) 0.0244(12) Uani 1 1 d . . . . .
C24 C 0.7525(4) 0.5488(4) 0.5392(4) 0.0238(12) Uani 1 1 d . . . . .
C1 C 0.5816(4) 0.1985(5) 0.8803(4) 0.0236(12) Uani 1 1 d . . . . .
C14 C 0.7399(5) 0.6911(5) 0.7231(4) 0.0277(13) Uani 1 1 d . . . . .
H14 H 0.808507 0.709378 0.679580 0.033 Uiso 1 1 calc R U . . .
C12 C 0.2382(4) 0.5254(5) 0.8334(4) 0.0259(12) Uani 1 1 d . . . . .
C11 C 0.1789(4) 0.6074(5) 0.7464(4) 0.0269(12) Uani 1 1 d . . . . .
C17 C 0.5408(4) 0.6352(4) 0.8474(4) 0.0246(12) Uani 1 1 d . . . . .
H17 H 0.472331 0.615208 0.890945 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8210(4) 0.3810(5) 0.7678(4) 0.0261(12) Uani 1 1 d . . . . .
C19 C 0.8405(4) 0.2748(5) 0.7590(4) 0.0281(13) Uani 1 1 d . . . . .
H19 H 0.802694 0.258543 0.707685 0.034 Uiso 1 1 calc R U . . .
C6 C 0.6050(4) 0.0862(5) 0.8906(4) 0.0227(12) Uani 1 1 d . . . . .
C26 C 0.8021(5) 0.6594(5) 0.2994(4) 0.0300(13) Uani 1 1 d . . . . .
H26 H 0.818810 0.696455 0.216982 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8771(4) 0.5875(5) 0.3714(4) 0.0293(13) Uani 1 1 d . . . . .
H29 H 0.945968 0.576516 0.338178 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2210(4) 0.6573(5) 0.6305(4) 0.0262(12) Uani 1 1 d . . . . .
C25 C 0.8529(4) 0.5315(5) 0.4910(4) 0.0295(13) Uani 1 1 d . . . . .
H25 H 0.904451 0.481657 0.540062 0.035 Uiso 1 1 calc R U . . .
C15 C 0.6917(4) 0.7652(5) 0.7682(4) 0.0277(13) Uani 1 1 d . . . . .
H15 H 0.726925 0.835601 0.755324 0.033 Uiso 1 1 calc R U . . .
C28 C 0.6763(4) 0.6217(4) 0.4670(4) 0.0255(12) Uani 1 1 d . . . . .
H28 H 0.607314 0.632895 0.499730 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5924(5) 0.7362(5) 0.8318(4) 0.0295(13) Uani 1 1 d . . . . .
H16 H 0.559612 0.785561 0.864627 0.035 Uiso 1 1 calc R U . . .
C9 C 0.3251(4) 0.6267(5) 0.5991(4) 0.0269(12) Uani 1 1 d . . . . .
C27 C 0.7026(5) 0.6771(5) 0.3478(4) 0.0314(13) Uani 1 1 d . . . . .
H27 H 0.651822 0.728035 0.298368 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8779(4) 0.4023(5) 0.8436(4) 0.0328(14) Uani 1 1 d . . . . .
H23 H 0.867096 0.474577 0.849779 0.039 Uiso 1 1 calc R U . . .
C20 C 0.9142(5) 0.1932(5) 0.8243(5) 0.0352(14) Uani 1 1 d . . . . .
H20 H 0.927239 0.122069 0.816397 0.042 Uiso 1 1 calc R U . . .
C22 C 0.9505(5) 0.3188(5) 0.9102(5) 0.0346(14) Uani 1 1 d . . . . .
H22 H 0.987726 0.333843 0.962690 0.042 Uiso 1 1 calc R U . . .
C21 C 0.9691(5) 0.2139(6) 0.9008(4) 0.0383(15) Uani 1 1 d . . . . .
H21 H 1.018805 0.157068 0.946306 0.046 Uiso 1 1 calc R U . . .


_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
Cl01 C6 1.719(5) . ?
Cl02 C9 1.723(5) . ?
Cl03 C3 1.728(5) . ?
Cl04 C5 1.724(5) . ?
Cl05 C12 1.723(5) . ?
P1 Si1 2.496(2) . ?
P1 C13 1.823(5) . ?
P1 C24 1.817(5) . ?
P1 C18 1.789(5) . ?
Cl07 C4 1.707(5) . ?
Cl08 C10 1.725(5) . ?
Cl09 C11 1.732(5) . ?
Si1 O4 1.737(3) . ?
Si1 O2 1.746(3) . ?
Si1 O3 1.721(4) . ?
Si1 O1 1.733(4) . ?
Si1 N1 1.989(4) . ?
O4 C8 1.344(6) . ?
O2 C2 1.348(6) . ?
O3 C7 1.361(6) . ?
O1 C1 1.353(6) . ?
N1 C13 1.352(6) . ?
N1 C17 1.343(6) . ?
C7 C8 1.395(6) . ?
C7 C12 1.376(7) . ?
C8 C9 1.387(7) . ?
C13 C14 1.377(7) . ?
C2 C3 1.368(7) . ?
C2 C1 1.400(7) . ?
C3 C4 1.409(7) . ?
C4 C5 1.403(7) . ?
C5 C6 1.407(7) . ?
C24 C25 1.389(7) . ?
C24 C28 1.399(7) . ?
C1 C6 1.380(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.385(7) . ?
C12 C11 1.392(7) . ?
C11 C10 1.385(7) . ?
C17 H17 0.9500 . ?
C17 C16 1.380(7) . ?
C18 C19 1.399(7) . ?
C18 C23 1.393(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(7) . ?
C26 H26 0.9500 . ?
C26 C29 1.383(7) . ?
C26 C27 1.382(7) . ?
C29 H29 0.9500 . ?
C29 C25 1.380(7) . ?
C10 C9 1.406(7) . ?
C25 H25 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.380(7) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(7) . ?
C16 H16 0.9500 . ?
C27 H27 0.9500 . ?
C23 H23 0.9500 . ?
C23 C22 1.389(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.381(8) . ?
C22 H22 0.9500 . ?
C22 C21 1.385(8) . ?
C21 H21 0.9500 . ?

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
C13 P1 Si1 77.81(17) . . ?
C24 P1 Si1 130.25(19) . . ?
C24 P1 C13 106.7(2) . . ?
C18 P1 Si1 115.18(17) . . ?
C18 P1 C13 110.5(2) . . ?
C18 P1 C24 109.3(2) . . ?
O4 Si1 P1 85.60(12) . . ?
O4 Si1 O2 170.93(18) . . ?
O4 Si1 N1 89.55(16) . . ?
O2 Si1 P1 86.95(13) . . ?
O2 Si1 N1 82.83(16) . . ?
O3 Si1 P1 162.08(14) . . ?
O3 Si1 O4 91.57(17) . . ?
O3 Si1 O2 93.94(16) . . ?
O3 Si1 O1 102.46(18) . . ?
O3 Si1 N1 94.79(17) . . ?
O1 Si1 P1 95.42(13) . . ?
O1 Si1 O4 95.45(16) . . ?
O1 Si1 O2 90.39(16) . . ?
O1 Si1 N1 161.87(19) . . ?
N1 Si1 P1 67.54(12) . . ?
C8 O4 Si1 110.1(3) . . ?
C2 O2 Si1 111.0(3) . . ?
C7 O3 Si1 110.2(3) . . ?
C1 O1 Si1 111.4(3) . . ?
C13 N1 Si1 110.1(3) . . ?
C17 N1 Si1 129.7(4) . . ?
C17 N1 C13 120.2(5) . . ?
O3 C7 C8 113.5(4) . . ?
O3 C7 C12 125.1(4) . . ?
C12 C7 C8 121.4(5) . . ?
O4 C8 C7 113.7(4) . . ?
O4 C8 C9 126.4(4) . . ?
C9 C8 C7 119.9(5) . . ?
N1 C13 P1 104.6(4) . . ?
N1 C13 C14 121.5(5) . . ?
C14 C13 P1 133.7(4) . . ?
O2 C2 C3 124.9(4) . . ?
O2 C2 C1 113.4(4) . . ?
C3 C2 C1 121.7(5) . . ?
C2 C3 Cl03 119.3(4) . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 Cl03 121.3(4) . . ?
C3 C4 Cl07 120.1(4) . . ?
C5 C4 Cl07 120.9(4) . . ?
C5 C4 C3 119.0(5) . . ?
C4 C5 Cl04 119.5(4) . . ?
C4 C5 C6 120.9(5) . . ?
C6 C5 Cl04 119.7(4) . . ?
C25 C24 P1 122.0(4) . . ?
C25 C24 C28 120.3(4) . . ?
C28 C24 P1 117.7(4) . . ?
O1 C1 C2 113.2(4) . . ?
O1 C1 C6 126.7(4) . . ?
C6 C1 C2 120.0(5) . . ?
C13 C14 H14 120.8 . . ?
C13 C14 C15 118.4(5) . . ?
C15 C14 H14 120.8 . . ?
C7 C12 Cl05 118.9(4) . . ?
C7 C12 C11 118.8(4) . . ?
C11 C12 Cl05 122.3(4) . . ?
C12 C11 Cl09 119.7(4) . . ?
C10 C11 Cl09 119.7(4) . . ?
C10 C11 C12 120.6(5) . . ?
N1 C17 H17 119.8 . . ?
N1 C17 C16 120.5(5) . . ?
C16 C17 H17 119.8 . . ?
C19 C18 P1 118.6(4) . . ?
C23 C18 P1 122.7(4) . . ?
C23 C18 C19 118.3(5) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . . ?
C20 C19 H19 119.7 . . ?
C5 C6 Cl01 121.7(4) . . ?
C1 C6 Cl01 119.3(4) . . ?
C1 C6 C5 119.0(4) . . ?
C29 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C27 C26 C29 119.7(5) . . ?
C26 C29 H29 119.7 . . ?
C25 C29 C26 120.6(5) . . ?
C25 C29 H29 119.7 . . ?
C11 C10 Cl08 120.7(4) . . ?
C11 C10 C9 120.4(5) . . ?
C9 C10 Cl08 118.9(4) . . ?
C24 C25 H25 120.3 . . ?
C29 C25 C24 119.5(5) . . ?
C29 C25 H25 120.3 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(5) . . ?
C16 C15 H15 120.1 . . ?
C24 C28 H28 120.4 . . ?
C27 C28 C24 119.1(5) . . ?
C27 C28 H28 120.4 . . ?
C17 C16 H16 120.2 . . ?
C15 C16 C17 119.6(5) . . ?
C15 C16 H16 120.2 . . ?
C8 C9 Cl02 118.8(4) . . ?
C8 C9 C10 118.8(5) . . ?
C10 C9 Cl02 122.3(4) . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.6(5) . . ?
C22 C23 H23 119.7 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C23 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C21 C22 H22 119.7 . . ?
C20 C21 C22 119.0(6) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?

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
Cl03 C3 C4 Cl07 -1.3(6) . . . . ?
Cl03 C3 C4 C5 178.8(4) . . . . ?
Cl04 C5 C6 Cl01 -0.6(6) . . . . ?
Cl04 C5 C6 C1 179.6(4) . . . . ?
Cl05 C12 C11 Cl09 3.9(7) . . . . ?
Cl05 C12 C11 C10 -176.6(4) . . . . ?
P1 Si1 O4 C8 -153.2(3) . . . . ?
P1 Si1 O2 C2 -88.7(3) . . . . ?
P1 Si1 O3 C7 73.3(5) . . . . ?
P1 Si1 O1 C1 80.3(3) . . . . ?
P1 C13 C14 C15 176.0(4) . . . . ?
P1 C24 C25 C29 177.9(4) . . . . ?
P1 C24 C28 C27 -178.4(4) . . . . ?
P1 C18 C19 C20 -172.3(4) . . . . ?
P1 C18 C23 C22 170.9(4) . . . . ?
Cl07 C4 C5 Cl04 1.8(6) . . . . ?
Cl07 C4 C5 C6 -178.7(4) . . . . ?
Cl08 C10 C9 Cl02 -0.4(6) . . . . ?
Cl08 C10 C9 C8 -179.7(4) . . . . ?
Cl09 C11 C10 Cl08 -1.2(6) . . . . ?
Cl09 C11 C10 C9 178.8(4) . . . . ?
Si1 P1 C13 N1 -0.9(3) . . . . ?
Si1 P1 C13 C14 -175.6(5) . . . . ?
Si1 P1 C24 C25 -153.1(4) . . . . ?
Si1 P1 C24 C28 24.5(5) . . . . ?
Si1 P1 C18 C19 82.7(4) . . . . ?
Si1 P1 C18 C23 -89.4(4) . . . . ?
Si1 O4 C8 C7 -8.7(5) . . . . ?
Si1 O4 C8 C9 172.7(4) . . . . ?
Si1 O2 C2 C3 172.7(4) . . . . ?
Si1 O2 C2 C1 -5.2(5) . . . . ?
Si1 O3 C7 C8 3.7(5) . . . . ?
Si1 O3 C7 C12 -177.3(4) . . . . ?
Si1 O1 C1 C2 5.0(5) . . . . ?
Si1 O1 C1 C6 -171.5(4) . . . . ?
Si1 N1 C13 P1 1.2(4) . . . . ?
Si1 N1 C13 C14 176.7(4) . . . . ?
Si1 N1 C17 C16 -177.9(4) . . . . ?
O4 Si1 O3 C7 -7.2(3) . . . . ?
O4 Si1 O1 C1 166.4(3) . . . . ?
O4 C8 C9 Cl02 -2.2(7) . . . . ?
O4 C8 C9 C10 177.1(5) . . . . ?
O2 Si1 O3 C7 165.6(3) . . . . ?
O2 Si1 O1 C1 -6.6(3) . . . . ?
O2 C2 C3 Cl03 3.4(7) . . . . ?
O2 C2 C3 C4 -175.4(4) . . . . ?
O2 C2 C1 O1 0.2(6) . . . . ?
O2 C2 C1 C6 177.0(4) . . . . ?
O3 Si1 O4 C8 9.1(3) . . . . ?
O3 Si1 O2 C2 109.2(3) . . . . ?
O3 Si1 O1 C1 -100.7(3) . . . . ?
O3 C7 C8 O4 3.4(6) . . . . ?
O3 C7 C8 C9 -177.9(5) . . . . ?
O3 C7 C12 Cl05 -3.5(7) . . . . ?
O3 C7 C12 C11 177.7(5) . . . . ?
O1 Si1 O4 C8 111.8(3) . . . . ?
O1 Si1 O2 C2 6.7(3) . . . . ?
O1 Si1 O3 C7 -103.1(3) . . . . ?
O1 C1 C6 Cl01 -3.7(7) . . . . ?
O1 C1 C6 C5 176.1(4) . . . . ?
N1 Si1 O4 C8 -85.7(3) . . . . ?
N1 Si1 O2 C2 -156.4(3) . . . . ?
N1 Si1 O3 C7 82.5(3) . . . . ?
N1 Si1 O1 C1 61.0(6) . . . . ?
N1 C13 C14 C15 2.0(7) . . . . ?
N1 C17 C16 C15 0.2(8) . . . . ?
C7 C8 C9 Cl02 179.3(4) . . . . ?
C7 C8 C9 C10 -1.4(8) . . . . ?
C7 C12 C11 Cl09 -177.4(4) . . . . ?
C7 C12 C11 C10 2.2(8) . . . . ?
C8 C7 C12 Cl05 175.5(4) . . . . ?
C8 C7 C12 C11 -3.4(8) . . . . ?
C13 P1 C24 C25 118.9(5) . . . . ?
C13 P1 C24 C28 -63.5(4) . . . . ?
C13 P1 C18 C19 168.5(4) . . . . ?
C13 P1 C18 C23 -3.6(5) . . . . ?
C13 N1 C17 C16 2.3(7) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C2 C3 C4 Cl07 177.5(4) . . . . ?
C2 C3 C4 C5 -2.4(7) . . . . ?
C2 C1 C6 Cl01 180.0(4) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C3 C2 C1 O1 -177.8(4) . . . . ?
C3 C2 C1 C6 -1.0(7) . . . . ?
C3 C4 C5 Cl04 -178.3(4) . . . . ?
C3 C4 C5 C6 1.2(7) . . . . ?
C4 C5 C6 Cl01 179.9(4) . . . . ?
C4 C5 C6 C1 0.1(7) . . . . ?
C24 P1 C13 N1 127.8(3) . . . . ?
C24 P1 C13 C14 -46.9(6) . . . . ?
C24 P1 C18 C19 -74.4(4) . . . . ?
C24 P1 C18 C23 113.5(4) . . . . ?
C24 C28 C27 C26 1.3(8) . . . . ?
C1 C2 C3 Cl03 -178.8(4) . . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C14 C15 C16 C17 -1.6(8) . . . . ?
C12 C7 C8 O4 -175.7(5) . . . . ?
C12 C7 C8 C9 3.0(8) . . . . ?
C12 C11 C10 Cl08 179.2(4) . . . . ?
C12 C11 C10 C9 -0.8(8) . . . . ?
C11 C10 C9 Cl02 179.6(4) . . . . ?
C11 C10 C9 C8 0.3(8) . . . . ?
C17 N1 C13 P1 -179.0(3) . . . . ?
C17 N1 C13 C14 -3.4(7) . . . . ?
C18 P1 C13 N1 -113.5(3) . . . . ?
C18 P1 C13 C14 71.8(6) . . . . ?
C18 P1 C24 C25 -0.6(5) . . . . ?
C18 P1 C24 C28 177.1(4) . . . . ?
C18 C19 C20 C21 0.9(8) . . . . ?
C18 C23 C22 C21 1.3(8) . . . . ?
C19 C18 C23 C22 -1.3(8) . . . . ?
C19 C20 C21 C22 -1.0(8) . . . . ?
C26 C29 C25 C24 -0.6(8) . . . . ?
C29 C26 C27 C28 -1.5(8) . . . . ?
C25 C24 C28 C27 -0.7(8) . . . . ?
C28 C24 C25 C29 0.3(8) . . . . ?
C27 C26 C29 C25 1.2(8) . . . . ?
C23 C18 C19 C20 0.2(8) . . . . ?
C23 C22 C21 C20 -0.1(8) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 120 electrons were 
found in a volume of 374Å³ in 1 void per unit cell. 
This is consistent with the presence of 1.5[CH2Cl2] per 
Formula Unit which account for 126 electrons per unit cell.
;
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 -0.682 0.000 0.500 373.7 119.7 '3 DCM'

_smtbx_masks_void_probe_radius   1.3
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_dh177b_p21c
_database_code_depnum_ccdc_archive 'CCDC 2091068'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Cl8 N2 O4 Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C22 H16 Cl12 N2 O4 Si'
_chemical_formula_weight         825.86
_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 0.0033 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.942(3)
_cell_length_b                   12.536(3)
_cell_length_c                   15.917(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.19(3)
_cell_angle_gamma                90
_cell_volume                     3130.2(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1580
_cell_measurement_temperature    100
_cell_measurement_theta_max      66.0
_cell_measurement_theta_min      1
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.601
_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  1
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.1038
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13294
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.100
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            'CCD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KAPPA CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4188
_reflns_number_total             6902
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.825
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6902
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1155
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.026
_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)+(0.0516P)²+1.0720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1300
_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:
 C18(H18A,H18B), C22(H22A,H22B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Cl1 Cl 0.15474(7) 0.27461(8) 0.92465(6) 0.0245(3) Uani 1 1 d . . . . .
Cl8 Cl 0.47745(7) 0.62140(8) 0.88069(7) 0.0253(3) Uani 1 1 d . . . . .
Cl5 Cl 0.53343(7) 0.12900(8) 0.87124(7) 0.0298(3) Uani 1 1 d . . . . .
Cl4 Cl 0.12588(8) 0.04728(9) 0.56467(7) 0.0295(3) Uani 1 1 d . . . . .
Cl3 Cl 0.02516(8) -0.04538(9) 0.68019(7) 0.0304(3) Uani 1 1 d . . . . .
Cl7 Cl 0.65711(7) 0.52129(9) 1.00496(7) 0.0312(3) Uani 1 1 d . . . . .
Cl6 Cl 0.68315(8) 0.27430(9) 1.00194(8) 0.0343(3) Uani 1 1 d . . . . .
Cl2 Cl 0.04118(8) 0.06753(9) 0.86056(7) 0.0317(3) Uani 1 1 d . . . . .
Si1 Si 0.28987(8) 0.34889(9) 0.71528(7) 0.0182(3) Uani 1 1 d . . . . .
Cl12 Cl 0.05079(9) -0.26084(10) 0.52634(8) 0.0443(3) Uani 1 1 d . . . . .
Cl11 Cl 0.09488(10) -0.26864(11) 0.36609(9) 0.0535(4) Uani 1 1 d . . . . .
Cl10 Cl 0.42517(12) 0.88564(13) 0.83411(17) 0.0978(7) Uani 1 1 d . . . . .
Cl9 Cl 0.24496(12) 0.84810(16) 0.74589(13) 0.0871(6) Uani 1 1 d . . . . .
O1 O 0.24399(18) 0.3312(2) 0.79665(16) 0.0193(6) Uani 1 1 d . . . . .
O3 O 0.37617(18) 0.2601(2) 0.76466(17) 0.0199(6) Uani 1 1 d . . . . .
O2 O 0.22693(17) 0.2445(2) 0.65071(16) 0.0193(6) Uani 1 1 d . . . . .
O4 O 0.35531(18) 0.4545(2) 0.77226(17) 0.0200(6) Uani 1 1 d . . . . .
N1 N 0.3159(2) 0.3720(3) 0.6076(2) 0.0180(8) Uani 1 1 d . . . . .
N2 N 0.2055(2) 0.4681(3) 0.6580(2) 0.0198(8) Uani 1 1 d . . . . .
C8 C 0.4332(3) 0.4218(3) 0.8261(3) 0.0193(9) Uani 1 1 d . . . . .
C7 C 0.4450(3) 0.3106(3) 0.8227(2) 0.0176(9) Uani 1 1 d . . . . .
C2 C 0.1835(3) 0.1952(3) 0.6949(3) 0.0184(9) Uani 1 1 d . . . . .
C13 C 0.2840(3) 0.4610(3) 0.5587(3) 0.0209(9) Uani 1 1 d . . . . .
C17 C 0.3570(3) 0.2997(3) 0.5765(3) 0.0198(9) Uani 1 1 d . . . . .
H17 H 0.378281 0.236589 0.610695 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3691(3) 0.3148(3) 0.4966(3) 0.0233(10) Uani 1 1 d . . . . .
H16 H 0.398960 0.263374 0.476149 0.028 Uiso 1 1 calc R U . . .
C1 C 0.1915(3) 0.2454(3) 0.7766(2) 0.0183(9) Uani 1 1 d . . . . .
C6 C 0.1475(3) 0.2084(3) 0.8273(2) 0.0191(9) Uani 1 1 d . . . . .
C4 C 0.0895(3) 0.0659(3) 0.7172(3) 0.0200(9) Uani 1 1 d . . . . .
C12 C 0.5212(3) 0.2659(3) 0.8757(3) 0.0197(9) Uani 1 1 d . . . . .
C11 C 0.5875(3) 0.3312(3) 0.9331(3) 0.0231(10) Uani 1 1 d . . . . .
C9 C 0.4979(3) 0.4863(3) 0.8812(3) 0.0197(9) Uani 1 1 d . . . . .
C10 C 0.5759(3) 0.4408(3) 0.9351(3) 0.0235(10) Uani 1 1 d . . . . .
C18 C 0.2412(3) 0.5339(3) 0.6025(3) 0.0228(10) Uani 1 1 d . . . . .
H18A H 0.194946 0.573736 0.555502 0.027 Uiso 1 1 calc R U . . .
H18B H 0.282831 0.586052 0.641630 0.027 Uiso 1 1 calc R U . . .
C3 C 0.1337(3) 0.1061(3) 0.6655(2) 0.0208(9) Uani 1 1 d . . . . .
C5 C 0.0962(3) 0.1167(3) 0.7973(2) 0.0212(10) Uani 1 1 d . . . . .
C14 C 0.2926(3) 0.4798(3) 0.4764(3) 0.0234(10) Uani 1 1 d . . . . .
H14 H 0.268514 0.541595 0.441649 0.028 Uiso 1 1 calc R U . . .
C19 C 0.1909(3) 0.5402(3) 0.7267(3) 0.0250(10) Uani 1 1 d . . . . .
H19A H 0.161419 0.500427 0.759154 0.037 Uiso 1 1 calc R U . . .
H19B H 0.155889 0.601174 0.695424 0.037 Uiso 1 1 calc R U . . .
H19C H 0.245838 0.565812 0.769971 0.037 Uiso 1 1 calc R U . . .
C15 C 0.3370(3) 0.4065(4) 0.4461(3) 0.0261(10) Uani 1 1 d . . . . .
H15 H 0.345399 0.418707 0.391192 0.031 Uiso 1 1 calc R U . . .
C20 C 0.1205(3) 0.4255(3) 0.5975(3) 0.0252(10) Uani 1 1 d . . . . .
H20A H 0.127545 0.379328 0.551165 0.038 Uiso 1 1 calc R U . . .
H20B H 0.082592 0.484947 0.568113 0.038 Uiso 1 1 calc R U . . .
H20C H 0.095625 0.384201 0.633750 0.038 Uiso 1 1 calc R U . . .
C22 C 0.0937(3) -0.1910(4) 0.4576(3) 0.0372(12) Uani 1 1 d . . . . .
H22A H 0.059506 -0.125841 0.433804 0.045 Uiso 1 1 calc R U . . .
H22B H 0.152628 -0.168614 0.494804 0.045 Uiso 1 1 calc R U . . .
C21 C 0.3357(6) 0.9023(9) 0.7380(5) 0.131(4) Uani 1 1 d . . . . .
H21A H 0.345270 0.868901 0.686287 0.157 Uiso 1 1 calc R U . . .
H21B H 0.326367 0.979559 0.725042 0.157 Uiso 1 1 calc R U . . .


_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
Cl1 C6 1.720(4) . ?
Cl8 C9 1.728(4) . ?
Cl5 C12 1.733(4) . ?
Cl4 C3 1.726(4) . ?
Cl3 C4 1.731(4) . ?
Cl7 C10 1.730(4) . ?
Cl6 C11 1.730(4) . ?
Cl2 C5 1.725(4) . ?
Si1 O1 1.758(3) . ?
Si1 O3 1.768(3) . ?
Si1 O2 1.755(3) . ?
Si1 O4 1.745(3) . ?
Si1 N1 1.946(3) . ?
Si1 N2 2.030(4) . ?
Cl12 C22 1.759(5) . ?
Cl11 C22 1.758(4) . ?
Cl10 C21 1.712(9) . ?
Cl9 C21 1.728(9) . ?
O1 C1 1.355(5) . ?
O3 C7 1.341(5) . ?
O2 C2 1.345(5) . ?
O4 C8 1.338(5) . ?
N1 C13 1.351(5) . ?
N1 C17 1.346(5) . ?
N2 C18 1.494(5) . ?
N2 C19 1.509(5) . ?
N2 C20 1.497(5) . ?
C8 C7 1.412(6) . ?
C8 C9 1.377(6) . ?
C7 C12 1.369(5) . ?
C2 C1 1.404(5) . ?
C2 C3 1.371(6) . ?
C13 C18 1.492(5) . ?
C13 C14 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C16 1.377(5) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(6) . ?
C1 C6 1.370(5) . ?
C6 C5 1.411(6) . ?
C4 C3 1.398(5) . ?
C4 C5 1.391(5) . ?
C12 C11 1.411(6) . ?
C11 C10 1.389(6) . ?
C9 C10 1.397(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.383(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C15 H15 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?

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 Si1 O3 96.59(13) . . ?
O1 Si1 N1 167.90(15) . . ?
O1 Si1 N2 89.51(13) . . ?
O3 Si1 N1 93.50(14) . . ?
O3 Si1 N2 170.59(15) . . ?
O2 Si1 O1 89.87(13) . . ?
O2 Si1 O3 90.48(14) . . ?
O2 Si1 N1 83.36(13) . . ?
O2 Si1 N2 96.72(14) . . ?
O4 Si1 O1 94.79(13) . . ?
O4 Si1 O3 89.45(14) . . ?
O4 Si1 O2 175.31(13) . . ?
O4 Si1 N1 91.97(13) . . ?
O4 Si1 N2 82.88(14) . . ?
N1 Si1 N2 81.37(13) . . ?
C1 O1 Si1 111.1(2) . . ?
C7 O3 Si1 111.5(2) . . ?
C2 O2 Si1 111.6(2) . . ?
C8 O4 Si1 112.3(3) . . ?
C13 N1 Si1 117.1(3) . . ?
C17 N1 Si1 123.0(3) . . ?
C17 N1 C13 119.7(3) . . ?
C18 N2 Si1 107.4(3) . . ?
C18 N2 C19 108.2(3) . . ?
C18 N2 C20 108.9(3) . . ?
C19 N2 Si1 113.3(2) . . ?
C20 N2 Si1 111.7(2) . . ?
C20 N2 C19 107.3(3) . . ?
O4 C8 C7 113.4(4) . . ?
O4 C8 C9 125.6(4) . . ?
C9 C8 C7 121.0(4) . . ?
O3 C7 C8 113.2(4) . . ?
O3 C7 C12 127.2(4) . . ?
C12 C7 C8 119.6(4) . . ?
O2 C2 C1 113.5(3) . . ?
O2 C2 C3 125.7(3) . . ?
C3 C2 C1 120.8(4) . . ?
N1 C13 C18 113.4(3) . . ?
N1 C13 C14 121.3(4) . . ?
C14 C13 C18 125.3(4) . . ?
N1 C17 H17 119.2 . . ?
N1 C17 C16 121.6(4) . . ?
C16 C17 H17 119.2 . . ?
C17 C16 H16 120.4 . . ?
C17 C16 C15 119.1(4) . . ?
C15 C16 H16 120.4 . . ?
O1 C1 C2 113.5(3) . . ?
O1 C1 C6 125.8(3) . . ?
C6 C1 C2 120.7(4) . . ?
C1 C6 Cl1 119.8(3) . . ?
C1 C6 C5 118.5(3) . . ?
C5 C6 Cl1 121.6(3) . . ?
C3 C4 Cl3 119.9(3) . . ?
C5 C4 Cl3 120.2(3) . . ?
C5 C4 C3 119.8(4) . . ?
C7 C12 Cl5 118.7(3) . . ?
C7 C12 C11 119.8(4) . . ?
C11 C12 Cl5 121.6(3) . . ?
C12 C11 Cl6 119.7(3) . . ?
C10 C11 Cl6 120.0(3) . . ?
C10 C11 C12 120.2(4) . . ?
C8 C9 Cl8 117.6(3) . . ?
C8 C9 C10 119.4(4) . . ?
C10 C9 Cl8 123.0(3) . . ?
C11 C10 Cl7 120.4(3) . . ?
C11 C10 C9 119.9(4) . . ?
C9 C10 Cl7 119.7(3) . . ?
N2 C18 H18A 110.0 . . ?
N2 C18 H18B 110.0 . . ?
C13 C18 N2 108.3(3) . . ?
C13 C18 H18A 110.0 . . ?
C13 C18 H18B 110.0 . . ?
H18A C18 H18B 108.4 . . ?
C2 C3 Cl4 119.1(3) . . ?
C2 C3 C4 119.3(3) . . ?
C4 C3 Cl4 121.5(3) . . ?
C6 C5 Cl2 119.5(3) . . ?
C4 C5 Cl2 119.8(3) . . ?
C4 C5 C6 120.7(3) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(4) . . ?
C15 C14 H14 120.7 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.6(4) . . ?
C14 C15 H15 120.2 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Cl12 C22 H22A 109.2 . . ?
Cl12 C22 H22B 109.2 . . ?
Cl11 C22 Cl12 112.1(3) . . ?
Cl11 C22 H22A 109.2 . . ?
Cl11 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
Cl10 C21 Cl9 113.5(4) . . ?
Cl10 C21 H21A 108.9 . . ?
Cl10 C21 H21B 108.9 . . ?
Cl9 C21 H21A 108.9 . . ?
Cl9 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?

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
Cl1 C6 C5 Cl2 -1.5(5) . . . . ?
Cl1 C6 C5 C4 178.4(3) . . . . ?
Cl8 C9 C10 Cl7 -0.3(5) . . . . ?
Cl8 C9 C10 C11 179.1(3) . . . . ?
Cl5 C12 C11 Cl6 -0.7(5) . . . . ?
Cl5 C12 C11 C10 179.9(3) . . . . ?
Cl3 C4 C3 Cl4 0.0(5) . . . . ?
Cl3 C4 C3 C2 179.0(3) . . . . ?
Cl3 C4 C5 Cl2 0.8(5) . . . . ?
Cl3 C4 C5 C6 -179.0(3) . . . . ?
Cl6 C11 C10 Cl7 1.0(5) . . . . ?
Cl6 C11 C10 C9 -178.4(3) . . . . ?
Si1 O1 C1 C2 -2.8(4) . . . . ?
Si1 O1 C1 C6 178.5(3) . . . . ?
Si1 O3 C7 C8 -3.3(4) . . . . ?
Si1 O3 C7 C12 176.7(3) . . . . ?
Si1 O2 C2 C1 6.4(4) . . . . ?
Si1 O2 C2 C3 -175.0(3) . . . . ?
Si1 O4 C8 C7 1.4(4) . . . . ?
Si1 O4 C8 C9 -178.2(3) . . . . ?
Si1 N1 C13 C18 6.4(5) . . . . ?
Si1 N1 C13 C14 -174.2(3) . . . . ?
Si1 N1 C17 C16 175.2(3) . . . . ?
Si1 N2 C18 C13 37.5(4) . . . . ?
O1 Si1 O3 C7 -91.3(2) . . . . ?
O1 Si1 O2 C2 -6.6(3) . . . . ?
O1 Si1 O4 C8 93.8(3) . . . . ?
O1 C1 C6 Cl1 1.4(6) . . . . ?
O1 C1 C6 C5 -179.2(4) . . . . ?
O3 Si1 O1 C1 -85.2(3) . . . . ?
O3 Si1 O2 C2 90.0(3) . . . . ?
O3 Si1 O4 C8 -2.7(2) . . . . ?
O3 C7 C12 Cl5 -0.9(5) . . . . ?
O3 C7 C12 C11 179.8(4) . . . . ?
O2 Si1 O1 C1 5.3(3) . . . . ?
O2 Si1 O3 C7 178.8(2) . . . . ?
O2 C2 C1 O1 -2.3(5) . . . . ?
O2 C2 C1 C6 176.4(3) . . . . ?
O2 C2 C3 Cl4 1.5(6) . . . . ?
O2 C2 C3 C4 -177.6(4) . . . . ?
O4 Si1 O1 C1 -175.2(3) . . . . ?
O4 Si1 O3 C7 3.4(2) . . . . ?
O4 C8 C7 O3 1.3(5) . . . . ?
O4 C8 C7 C12 -178.8(3) . . . . ?
O4 C8 C9 Cl8 -0.4(5) . . . . ?
O4 C8 C9 C10 178.9(3) . . . . ?
N1 Si1 O1 C1 61.1(8) . . . . ?
N1 Si1 O3 C7 95.4(2) . . . . ?
N1 Si1 O2 C2 -176.6(3) . . . . ?
N1 Si1 O4 C8 -96.2(3) . . . . ?
N1 C13 C18 N2 -29.5(5) . . . . ?
N1 C13 C14 C15 -1.9(6) . . . . ?
N1 C17 C16 C15 -0.8(6) . . . . ?
N2 Si1 O1 C1 102.0(3) . . . . ?
N2 Si1 O2 C2 -96.1(3) . . . . ?
N2 Si1 O4 C8 -177.3(3) . . . . ?
C8 C7 C12 Cl5 179.2(3) . . . . ?
C8 C7 C12 C11 -0.2(6) . . . . ?
C8 C9 C10 Cl7 -179.6(3) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C7 C8 C9 Cl8 180.0(3) . . . . ?
C7 C8 C9 C10 -0.7(6) . . . . ?
C7 C12 C11 Cl6 178.6(3) . . . . ?
C7 C12 C11 C10 -0.7(6) . . . . ?
C2 C1 C6 Cl1 -177.2(3) . . . . ?
C2 C1 C6 C5 2.2(6) . . . . ?
C13 N1 C17 C16 1.2(6) . . . . ?
C13 C14 C15 C16 2.2(6) . . . . ?
C17 N1 C13 C18 -179.3(3) . . . . ?
C17 N1 C13 C14 0.2(6) . . . . ?
C17 C16 C15 C14 -0.9(6) . . . . ?
C1 C2 C3 Cl4 -180.0(3) . . . . ?
C1 C2 C3 C4 0.9(6) . . . . ?
C1 C6 C5 Cl2 179.2(3) . . . . ?
C1 C6 C5 C4 -1.0(6) . . . . ?
C12 C11 C10 Cl7 -179.6(3) . . . . ?
C12 C11 C10 C9 0.9(6) . . . . ?
C9 C8 C7 O3 -179.1(3) . . . . ?
C9 C8 C7 C12 0.9(6) . . . . ?
C18 C13 C14 C15 177.5(4) . . . . ?
C3 C2 C1 O1 179.0(4) . . . . ?
C3 C2 C1 C6 -2.2(6) . . . . ?
C3 C4 C5 Cl2 179.6(3) . . . . ?
C3 C4 C5 C6 -0.3(6) . . . . ?
C5 C4 C3 Cl4 -178.8(3) . . . . ?
C5 C4 C3 C2 0.3(6) . . . . ?
C14 C13 C18 N2 151.1(4) . . . . ?
C19 N2 C18 C13 160.1(3) . . . . ?
C20 N2 C18 C13 -83.5(4) . . . . ?

_olex2_date_sample_data_collection 2019-05-27
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dh457B_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2091079'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C26 H26 Cl8 N6 O4 Si'
_chemical_formula_moiety         'C26 H26 Cl8 N6 O4 Si'
_chemical_formula_weight         798.22
_chemical_melting_point          ?
_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                   8.4949(8)
_cell_length_b                   8.5627(7)
_cell_length_c                   11.6916(9)
_cell_angle_alpha                110.389(3)
_cell_angle_beta                 91.093(3)
_cell_angle_gamma                90.987(4)
_cell_volume                     796.75(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9887
_cell_measurement_theta_min      2.5385
_cell_measurement_theta_max      28.728
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_F_000             406
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6341
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction:
Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48
(2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.962
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            15996
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_theta_min         2.399
_diffrn_reflns_theta_max         28.764
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4071
_reflns_number_gt                3545
_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.
 
 _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       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_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)+(0.0421P)²+0.7847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         4071
_refine_ls_number_parameters     208
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0921
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'

_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_
_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 0.500000 0.500000 1.000000 0.01788(15) Uani 1 2 d S . P . .
N2 N 0.9056(2) 0.3717(2) 0.79987(18) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.8069(3) 0.6506(3) 0.97632(19) 0.0258(4) Uani 1 1 d . . . . .
H2A H 0.901258 0.650500 1.027290 0.031 Uiso 1 1 calc R U . . .
H2B H 0.741016 0.744800 1.022740 0.031 Uiso 1 1 calc R U . . .
N3 N 0.7323(2) 0.2058(2) 0.85749(18) 0.0288(4) Uani 1 1 d . . . . .
H1 H 0.652(4) 0.202(4) 0.900(3) 0.043 Uiso 1 1 d . U . . .
C3 C 0.8562(3) 0.6717(3) 0.8594(2) 0.0301(5) Uani 1 1 d . . . . .
H3A H 0.913212 0.779794 0.877371 0.036 Uiso 1 1 calc R U . . .
H3B H 0.762348 0.669893 0.807335 0.036 Uiso 1 1 calc R U . . .
C4 C 0.9620(3) 0.5301(3) 0.7944(2) 0.0332(5) Uani 1 1 d . . . . .
H4A H 0.968869 0.520893 0.707833 0.040 Uiso 1 1 calc R U . . .
H4B H 1.069222 0.555126 0.831785 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9924(3) 0.2281(3) 0.7222(2) 0.0344(5) Uani 1 1 d . . . . .
H5A H 1.106505 0.250316 0.740702 0.041 Uiso 1 1 calc R U . . .
H5B H 0.973364 0.216026 0.635731 0.041 Uiso 1 1 calc R U . . .
C6 C 0.9463(3) 0.0644(3) 0.7390(3) 0.0385(6) Uani 1 1 d . . . . .
H6A H 0.977072 -0.030939 0.667055 0.046 Uiso 1 1 calc R U . . .
H6B H 1.001382 0.056606 0.812135 0.046 Uiso 1 1 calc R U . . .
N1 N 0.7160(2) 0.4907(2) 0.94799(15) 0.0223(3) Uani 1 1 d . . . . .
C1 C 0.7831(2) 0.3586(3) 0.86873(18) 0.0245(4) Uani 1 1 d . . . . .
C7 C 0.7701(3) 0.0594(3) 0.7538(2) 0.0357(5) Uani 1 1 d . . . . .
H7A H 0.714424 0.060785 0.679073 0.043 Uiso 1 1 calc R U . . .
H7B H 0.737762 -0.043367 0.768751 0.043 Uiso 1 1 calc R U . . .
O1_1 O 0.44047(16) 0.35713(16) 0.85624(12) 0.0196(3) Uani 1 1 d D . . . .
O2_1 O 0.46989(16) 0.66956(16) 0.94816(12) 0.0193(3) Uani 1 1 d D . . . .
C1_1 C 0.4084(2) 0.4370(2) 0.77920(16) 0.0174(3) Uani 1 1 d D . . . .
C2_1 C 0.4188(2) 0.6122(2) 0.83117(16) 0.0176(3) Uani 1 1 d D . . . .
C3_1 C 0.3776(2) 0.7092(2) 0.76286(17) 0.0194(4) Uani 1 1 d D . . . .
C4_1 C 0.3280(2) 0.6315(2) 0.64046(17) 0.0206(4) Uani 1 1 d D . . . .
C5_1 C 0.3244(2) 0.4589(2) 0.58767(17) 0.0210(4) Uani 1 1 d D . . . .
C6_1 C 0.3667(2) 0.3606(2) 0.65704(17) 0.0183(3) Uani 1 1 d D . . . .
Cl1_1 Cl 0.36655(6) 0.14666(6) 0.59516(4) 0.02340(11) Uani 1 1 d D . . . .
Cl2_1 Cl 0.26422(7) 0.36299(6) 0.43717(4) 0.02966(13) Uani 1 1 d D . . . .
Cl3_1 Cl 0.27257(7) 0.75061(6) 0.55469(5) 0.02999(13) Uani 1 1 d D . . . .
Cl4_1 Cl 0.38625(6) 0.92335(6) 0.83102(5) 0.02625(12) Uani 1 1 d D . . . .


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 O1_1 1.7581(13) . ?
Si1 O1_1 1.7581(13) 2_667 ?
Si1 O2_1 1.7779(13) 2_667 ?
Si1 O2_1 1.7779(13) . ?
Si1 N1 1.9384(17) 2_667 ?
Si1 N1 1.9384(17) . ?
N2 C1 1.355(3) . ?
N2 C4 1.453(3) . ?
N2 C5 1.469(3) . ?
C2 N1 1.489(3) . ?
C2 C3 1.506(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
N3 C1 1.332(3) . ?
N3 C7 1.454(3) . ?
N3 H1 0.86(3) . ?
C3 C4 1.509(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.527(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.511(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
N1 C1 1.332(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O1_1 C1_1 1.334(2) . ?
O2_1 C2_1 1.342(2) . ?
C1_1 C6_1 1.384(2) . ?
C1_1 C2_1 1.409(2) . ?
C2_1 C3_1 1.383(3) . ?
C3_1 C4_1 1.404(3) . ?
C3_1 Cl4_1 1.7255(19) . ?
C4_1 C5_1 1.389(3) . ?
C4_1 Cl3_1 1.7258(19) . ?
C5_1 C6_1 1.403(3) . ?
C5_1 Cl2_1 1.7252(19) . ?
C6_1 Cl1_1 1.7192(18) . ?

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_1 Si1 O1_1 180.00(9) . 2_667 ?
O1_1 Si1 O2_1 89.21(6) . 2_667 ?
O1_1 Si1 O2_1 90.79(6) 2_667 2_667 ?
O1_1 Si1 O2_1 90.79(6) . . ?
O1_1 Si1 O2_1 89.21(6) 2_667 . ?
O2_1 Si1 O2_1 180.00(12) 2_667 . ?
O1_1 Si1 N1 89.60(7) . 2_667 ?
O1_1 Si1 N1 90.40(7) 2_667 2_667 ?
O2_1 Si1 N1 89.22(7) 2_667 2_667 ?
O2_1 Si1 N1 90.78(7) . 2_667 ?
O1_1 Si1 N1 90.40(7) . . ?
O1_1 Si1 N1 89.60(7) 2_667 . ?
O2_1 Si1 N1 90.78(7) 2_667 . ?
O2_1 Si1 N1 89.22(7) . . ?
N1 Si1 N1 180.00(10) 2_667 . ?
C1 N2 C4 122.91(19) . . ?
C1 N2 C5 123.55(19) . . ?
C4 N2 C5 113.53(19) . . ?
N1 C2 C3 109.65(17) . . ?
N1 C2 H2A 109.7 . . ?
C3 C2 H2A 109.7 . . ?
N1 C2 H2B 109.7 . . ?
C3 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
C1 N3 C7 122.5(2) . . ?
C1 N3 H1 115(2) . . ?
C7 N3 H1 119(2) . . ?
C2 C3 C4 107.98(18) . . ?
C2 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
C2 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.4 . . ?
N2 C4 C3 112.4(2) . . ?
N2 C4 H4A 109.1 . . ?
C3 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C3 C4 H4B 109.1 . . ?
H4A C4 H4B 107.9 . . ?
N2 C5 C6 113.6(2) . . ?
N2 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
N2 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
H5A C5 H5B 107.7 . . ?
C7 C6 C5 108.7(2) . . ?
C7 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C7 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.3 . . ?
C1 N1 C2 114.80(18) . . ?
C1 N1 Si1 125.74(14) . . ?
C2 N1 Si1 118.13(13) . . ?
N3 C1 N1 119.8(2) . . ?
N3 C1 N2 117.47(19) . . ?
N1 C1 N2 122.7(2) . . ?
N3 C7 C6 107.14(19) . . ?
N3 C7 H7A 110.3 . . ?
C6 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C1_1 O1_1 Si1 110.32(11) . . ?
C2_1 O2_1 Si1 109.89(11) . . ?
O1_1 C1_1 C6_1 124.97(16) . . ?
O1_1 C1_1 C2_1 114.89(16) . . ?
C6_1 C1_1 C2_1 120.14(16) . . ?
O2_1 C2_1 C3_1 125.68(16) . . ?
O2_1 C2_1 C1_1 113.97(15) . . ?
C3_1 C2_1 C1_1 120.35(16) . . ?
C2_1 C3_1 C4_1 119.39(16) . . ?
C2_1 C3_1 Cl4_1 119.01(14) . . ?
C4_1 C3_1 Cl4_1 121.60(14) . . ?
C5_1 C4_1 C3_1 120.24(17) . . ?
C5_1 C4_1 Cl3_1 119.74(14) . . ?
C3_1 C4_1 Cl3_1 120.01(14) . . ?
C4_1 C5_1 C6_1 120.27(17) . . ?
C4_1 C5_1 Cl2_1 120.38(14) . . ?
C6_1 C5_1 Cl2_1 119.34(14) . . ?
C1_1 C6_1 C5_1 119.44(16) . . ?
C1_1 C6_1 Cl1_1 118.62(14) . . ?
C5_1 C6_1 Cl1_1 121.94(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C4 -61.9(2) . . . . ?
C1 N2 C4 C3 -7.7(3) . . . . ?
C5 N2 C4 C3 171.3(2) . . . . ?
C2 C3 C4 N2 41.4(3) . . . . ?
C1 N2 C5 C6 -7.7(3) . . . . ?
C4 N2 C5 C6 173.3(2) . . . . ?
N2 C5 C6 C7 39.4(3) . . . . ?
C3 C2 N1 C1 48.7(2) . . . . ?
C3 C2 N1 Si1 -118.87(16) . . . . ?
C7 N3 C1 N1 164.0(2) . . . . ?
C7 N3 C1 N2 -17.8(3) . . . . ?
C2 N1 C1 N3 164.89(19) . . . . ?
Si1 N1 C1 N3 -28.6(3) . . . . ?
C2 N1 C1 N2 -13.3(3) . . . . ?
Si1 N1 C1 N2 153.23(16) . . . . ?
C4 N2 C1 N3 173.7(2) . . . . ?
C5 N2 C1 N3 -5.2(3) . . . . ?
C4 N2 C1 N1 -8.1(3) . . . . ?
C5 N2 C1 N1 173.0(2) . . . . ?
C1 N3 C7 C6 50.2(3) . . . . ?
C5 C6 C7 N3 -57.3(3) . . . . ?
O2_1 Si1 O1_1 C1_1 -177.81(13) 2_667 . . . ?
O2_1 Si1 O1_1 C1_1 2.19(13) . . . . ?
N1 Si1 O1_1 C1_1 92.97(13) 2_667 . . . ?
N1 Si1 O1_1 C1_1 -87.03(13) . . . . ?
O1_1 Si1 O2_1 C2_1 0.11(12) . . . . ?
O1_1 Si1 O2_1 C2_1 -179.89(12) 2_667 . . . ?
N1 Si1 O2_1 C2_1 -89.51(12) 2_667 . . . ?
N1 Si1 O2_1 C2_1 90.49(12) . . . . ?
Si1 O1_1 C1_1 C6_1 176.31(15) . . . . ?
Si1 O1_1 C1_1 C2_1 -4.0(2) . . . . ?
Si1 O2_1 C2_1 C3_1 177.36(16) . . . . ?
Si1 O2_1 C2_1 C1_1 -2.32(19) . . . . ?
O1_1 C1_1 C2_1 O2_1 4.2(2) . . . . ?
C6_1 C1_1 C2_1 O2_1 -176.03(17) . . . . ?
O1_1 C1_1 C2_1 C3_1 -175.46(17) . . . . ?
C6_1 C1_1 C2_1 C3_1 4.3(3) . . . . ?
O2_1 C2_1 C3_1 C4_1 179.16(18) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.2(3) . . . . ?
O2_1 C2_1 C3_1 Cl4_1 -1.6(3) . . . . ?
C1_1 C2_1 C3_1 Cl4_1 178.02(14) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.7(3) . . . . ?
Cl4_1 C3_1 C4_1 C5_1 179.10(16) . . . . ?
C2_1 C3_1 C4_1 Cl3_1 178.77(15) . . . . ?
Cl4_1 C3_1 C4_1 Cl3_1 -0.4(2) . . . . ?
C3_1 C4_1 C5_1 C6_1 1.6(3) . . . . ?
Cl3_1 C4_1 C5_1 C6_1 -178.92(15) . . . . ?
C3_1 C4_1 C5_1 Cl2_1 -179.76(15) . . . . ?
Cl3_1 C4_1 C5_1 Cl2_1 -0.2(2) . . . . ?
O1_1 C1_1 C6_1 C5_1 175.30(18) . . . . ?
C2_1 C1_1 C6_1 C5_1 -4.4(3) . . . . ?
O1_1 C1_1 C6_1 Cl1_1 -4.1(3) . . . . ?
C2_1 C1_1 C6_1 Cl1_1 176.22(14) . . . . ?
C4_1 C5_1 C6_1 C1_1 1.5(3) . . . . ?
Cl2_1 C5_1 C6_1 C1_1 -177.18(15) . . . . ?
C4_1 C5_1 C6_1 Cl1_1 -179.13(15) . . . . ?
Cl2_1 C5_1 C6_1 Cl1_1 2.2(2) . . . . ?

_chemical_properties_physical    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_mo_dh431_0m_4
_database_code_depnum_ccdc_archive 'CCDC 2091078'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_mo_dh431_0m_4       
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.933 Why?
RESPONSE: https://www.ccdc.cam.ac.uk/deposit/viewreport?fileTempName=fe6c4ca8308140cf806ca097fc8c4fa4.cif&blockName=data_mo_dh431_0m_4
;
_vrf_PLAT911_mo_dh431_0m_4       
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.595        502 Report
RESPONSE: https://www.ccdc.cam.ac.uk/deposit/viewreport?fileTempName=fe6c4ca8308140cf806ca097fc8c4fa4.cif&blockName=data_mo_dh431_0m_4
;
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C77 H46 Cl22 N2 O14 P2 Si2'
_chemical_formula_moiety         '2(C37 H20 Cl8 N O7 P Si), 3(C H2 Cl2)'
_chemical_formula_weight         2121.18
_chemical_melting_point          ?
_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                   11.1778(8)
_cell_length_b                   11.9331(9)
_cell_length_c                   17.3665(12)
_cell_angle_alpha                83.309(3)
_cell_angle_beta                 88.887(2)
_cell_angle_gamma                67.403(3)
_cell_volume                     2123.2(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    1432
_cell_measurement_theta_min      2.335
_cell_measurement_theta_max      22.066
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             1066
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.566613
_exptl_absorpt_correction_T_max  0.745492
_exptl_absorpt_process_details   
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.837
_shelx_estimated_absorpt_T_max   0.918
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            6981
_diffrn_reflns_av_unetI/netI     0.0668
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_theta_min         1.974
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measured_fraction_theta_full 0.933
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_Laue_measured_fraction_full 0.933
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_point_group_measured_fraction_full 0.933
_reflns_number_total             6981
_reflns_number_gt                5828
_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.
 
 _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       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0360P)²+6.1257P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6981
_refine_ls_number_parameters     550
_refine_ls_number_restraints     477
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0530
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_twin_special_details            
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  -0.00931
_twin_individual_twin_matrix_12  -0.03908
_twin_individual_twin_matrix_13  1.00304
_twin_individual_twin_matrix_21  0.99689
_twin_individual_twin_matrix_22  -0.02071
_twin_individual_twin_matrix_23  0.01685
_twin_individual_twin_matrix_31  0.01008
_twin_individual_twin_matrix_32  0.99611
_twin_individual_twin_matrix_33  0.09212

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'
P P 0.1023 0.0942 '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'

_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_
_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
P1 P 0.58604(10) 0.77332(10) 0.28719(5) 0.0152(2) Uani 1 1 d . . . . .
Si1 Si 0.21463(10) 0.79046(10) 0.32712(5) 0.0149(2) Uani 1 1 d . . . . .
O1 O 0.3751(3) 0.7462(2) 0.31881(13) 0.0179(6) Uani 1 1 d . . . . .
C1 C 0.4475(4) 0.7416(4) 0.25155(19) 0.0157(8) Uani 1 1 d . . . . .
H1 H 0.395926 0.810060 0.211701 0.019 Uiso 1 1 calc R U . . .
C14 C 0.6688(4) 0.6633(4) 0.36783(19) 0.0168(9) Uani 1 1 d . . . . .
C15 C 0.8026(4) 0.5958(4) 0.3661(2) 0.0203(9) Uani 1 1 d . . . . .
H15 H 0.849292 0.604872 0.321140 0.024 Uiso 1 1 calc R U . . .
C18 C 0.6659(4) 0.5683(4) 0.4977(2) 0.0235(10) Uani 1 1 d . . . . .
H18 H 0.619852 0.558622 0.542870 0.028 Uiso 1 1 calc R U . . .
C19 C 0.5999(4) 0.6491(4) 0.4344(2) 0.0214(9) Uani 1 1 d . . . . .
H19 H 0.509131 0.694218 0.435937 0.026 Uiso 1 1 calc R U . . .
C20 C 0.5123(4) 0.9225(4) 0.31840(19) 0.0163(8) Uani 1 1 d . . . . .
C21 C 0.4146(4) 1.0149(4) 0.2721(2) 0.0237(10) Uani 1 1 d . . . . .
H21 H 0.385689 0.997226 0.225673 0.028 Uiso 1 1 calc R U . . .
C22 C 0.3599(5) 1.1314(4) 0.2933(2) 0.0287(11) Uani 1 1 d . . . . .
H22 H 0.293024 1.193614 0.261921 0.034 Uiso 1 1 calc R U . . .
C23 C 0.4032(4) 1.1572(4) 0.3611(2) 0.0243(10) Uani 1 1 d . . . . .
H23 H 0.366109 1.237440 0.375881 0.029 Uiso 1 1 calc R U . . .
C24 C 0.4998(4) 1.0669(4) 0.4068(2) 0.0228(10) Uani 1 1 d . . . . .
H24 H 0.528827 1.085330 0.452967 0.027 Uiso 1 1 calc R U . . .
C25 C 0.5551(4) 0.9493(4) 0.3861(2) 0.0206(9) Uani 1 1 d . . . . .
H25 H 0.621624 0.887472 0.417957 0.025 Uiso 1 1 calc R U . . .
C17 C 0.7988(4) 0.5013(4) 0.4962(2) 0.0243(10) Uani 1 1 d . . . . .
H17 H 0.842606 0.446023 0.539923 0.029 Uiso 1 1 calc R U . . .
C16 C 0.8673(4) 0.5152(4) 0.4306(2) 0.0229(10) Uani 1 1 d . . . . .
H16 H 0.958088 0.469880 0.429702 0.027 Uiso 1 1 calc R U . . .
O2 O 0.6100(5) 0.1953(3) 0.1635(2) 0.0572(12) Uani 1 1 d . . . . .
N2 N 0.5742(4) 0.2911(4) 0.1204(2) 0.0308(9) Uani 1 1 d . . . . .
C2 C 0.4848(3) 0.6214(4) 0.2178(2) 0.0145(8) Uani 1 1 d . . . . .
O3 O 0.5630(4) 0.2967(3) 0.05019(17) 0.0429(9) Uani 1 1 d . . . . .
C3 C 0.5020(4) 0.6186(4) 0.1383(2) 0.0217(9) Uani 1 1 d . . . . .
H3 H 0.492522 0.691450 0.105785 0.026 Uiso 1 1 calc R U . . .
C4 C 0.5328(4) 0.5106(4) 0.1065(2) 0.0221(10) Uani 1 1 d . . . . .
H4 H 0.545926 0.508146 0.052399 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5441(4) 0.4063(4) 0.1545(2) 0.0231(10) Uani 1 1 d . . . . .
C6 C 0.5268(4) 0.4053(4) 0.2336(2) 0.0251(10) Uani 1 1 d . . . . .
H6 H 0.534850 0.332363 0.265526 0.030 Uiso 1 1 calc R U . . .
C7 C 0.4972(4) 0.5148(4) 0.2651(2) 0.0221(10) Uani 1 1 d . . . . .
H7 H 0.485352 0.516691 0.319288 0.027 Uiso 1 1 calc R U . . .
C8 C 0.6932(4) 0.7765(4) 0.20886(19) 0.0166(9) Uani 1 1 d . . . . .
C9 C 0.7563(4) 0.6715(4) 0.1720(2) 0.0215(9) Uani 1 1 d . . . . .
H9 H 0.749965 0.596136 0.191091 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8290(4) 0.6800(5) 0.1065(2) 0.0280(11) Uani 1 1 d . . . . .
H10 H 0.871017 0.610181 0.080182 0.034 Uiso 1 1 calc R U . . .
C11 C 0.8397(4) 0.7891(5) 0.0800(2) 0.0297(11) Uani 1 1 d . . . . .
H11 H 0.888687 0.794119 0.035325 0.036 Uiso 1 1 calc R U . . .
C12 C 0.7799(4) 0.8912(4) 0.1178(2) 0.0255(10) Uani 1 1 d . . . . .
H12 H 0.789055 0.965655 0.099588 0.031 Uiso 1 1 calc R U . . .
C13 C 0.7061(4) 0.8854(4) 0.1824(2) 0.0210(9) Uani 1 1 d . . . . .
H13 H 0.664791 0.955711 0.208339 0.025 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.5811(9) 0.0268(8) -0.0536(5) 0.077(3) Uani 0.5 1 d D . P A -1
C2_1 C 0.4788(9) 0.0723(8) 0.0224(5) 0.028(2) Uani 0.5 1 d . . P A -1
H2A_1 H 0.407737 0.151699 0.005692 0.034 Uiso 0.5 1 calc R U P A -1
H2B_1 H 0.527362 0.083247 0.066046 0.034 Uiso 0.5 1 calc R U P A -1
Cl2_1 Cl 0.4125(6) -0.0390(4) 0.0538(3) 0.0195(10) Uani 0.5 1 d D . P A -1
Cl1_4 Cl 0.12581(11) 0.13642(10) 0.13796(5) 0.0280(3) Uani 1 1 d D U . . .
C1_4 C -0.0161(4) 0.1460(4) 0.1886(2) 0.0330(11) Uani 1 1 d D U . . .
H1A_4 H -0.067592 0.113982 0.158421 0.040 Uiso 1 1 calc R U . . .
H1B_4 H 0.008736 0.094203 0.239132 0.040 Uiso 1 1 calc R U . . .
Cl2_4 Cl -0.11244(12) 0.29786(12) 0.20469(6) 0.0394(3) Uani 1 1 d D . . . .
O1_2 O 0.1413(3) 0.9407(2) 0.34306(13) 0.0168(6) Uani 1 1 d D . . . .
O2_2 O 0.2336(3) 0.7466(2) 0.42743(12) 0.0165(6) Uani 1 1 d D . . . .
C1_2 C 0.1538(4) 0.9551(4) 0.41885(18) 0.0169(8) Uani 1 1 d D . . . .
C2_2 C 0.2070(3) 0.8441(4) 0.46587(19) 0.0160(8) Uani 1 1 d D . . . .
C3_2 C 0.2263(3) 0.8411(4) 0.54429(19) 0.0174(9) Uani 1 1 d D . . . .
C4_2 C 0.1885(4) 0.9516(4) 0.57621(18) 0.0184(9) Uani 1 1 d D . . . .
C5_2 C 0.1361(4) 1.0627(4) 0.52895(19) 0.0189(9) Uani 1 1 d D . . . .
C6_2 C 0.1186(4) 1.0645(4) 0.44870(19) 0.0170(8) Uani 1 1 d D . . . .
Cl1_2 Cl 0.05162(10) 1.19998(9) 0.38800(5) 0.0219(2) Uani 1 1 d D . . . .
Cl2_2 Cl 0.09035(10) 1.19929(10) 0.56828(5) 0.0259(3) Uani 1 1 d D . . . .
Cl3_2 Cl 0.20668(10) 0.94877(10) 0.67535(5) 0.0257(3) Uani 1 1 d D . . . .
Cl4_2 Cl 0.29863(10) 0.70122(10) 0.60006(5) 0.0233(2) Uani 1 1 d D . . . .
O1_3 O 0.1676(3) 0.6709(2) 0.32098(13) 0.0177(6) Uani 1 1 d D . . . .
O2_3 O 0.1710(3) 0.8407(2) 0.22809(13) 0.0182(6) Uani 1 1 d D . . . .
C1_3 C 0.1583(3) 0.6531(3) 0.24594(18) 0.0151(8) Uani 1 1 d D . . . .
C2_3 C 0.1607(3) 0.7494(3) 0.19339(19) 0.0159(8) Uani 1 1 d D . . . .
C3_3 C 0.1571(4) 0.7427(4) 0.11458(19) 0.0187(9) Uani 1 1 d D . . . .
C4_3 C 0.1555(4) 0.6364(4) 0.08894(18) 0.0186(9) Uani 1 1 d D . . . .
C5_3 C 0.1527(4) 0.5408(4) 0.14149(19) 0.0190(9) Uani 1 1 d D . . . .
C6_3 C 0.1506(4) 0.5500(3) 0.22157(19) 0.0165(8) Uani 1 1 d D . . . .
Cl1_3 Cl 0.14130(10) 0.43653(9) 0.28966(5) 0.0235(2) Uani 1 1 d D . . . .
Cl2_3 Cl 0.15031(12) 0.40945(10) 0.11029(5) 0.0299(3) Uani 1 1 d D . . . .
Cl3_3 Cl 0.15339(11) 0.62654(10) -0.00968(5) 0.0268(3) Uani 1 1 d D . . . .
Cl4_3 Cl 0.15362(12) 0.86616(10) 0.05048(5) 0.0296(3) Uani 1 1 d D . . . .


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
P1 C20 1.795(4) . ?
P1 C14 1.797(4) . ?
P1 C8 1.801(4) . ?
P1 C1 1.862(4) . ?
Si1 O1 1.672(3) . ?
Si1 O1_3 1.714(3) . ?
Si1 O1_2 1.715(3) . ?
Si1 O2_2 1.752(2) . ?
Si1 O2_3 1.767(2) . ?
O1 C1 1.402(4) . ?
C1 C2 1.517(5) . ?
C1 H1 1.0000 . ?
C14 C15 1.402(6) . ?
C14 C19 1.407(5) . ?
C15 C16 1.395(5) . ?
C15 H15 0.9500 . ?
C18 C19 1.386(6) . ?
C18 C17 1.391(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C25 1.394(5) . ?
C20 C21 1.399(6) . ?
C21 C22 1.378(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.391(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.377(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C17 C16 1.389(6) . ?
C17 H17 0.9500 . ?
C16 H16 0.9500 . ?
O2 N2 1.219(5) . ?
N2 O3 1.220(4) . ?
N2 C5 1.477(5) . ?
C2 C7 1.392(6) . ?
C2 C3 1.394(5) . ?
C3 C4 1.379(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.384(5) . ?
C6 C7 1.393(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.387(6) . ?
C8 C9 1.402(5) . ?
C9 C10 1.402(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.391(5) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
Cl1_1 C2_1 1.725(12) . ?
C2_1 Cl2_1 1.783(11) . ?
C2_1 H2A_1 0.9900 . ?
C2_1 H2B_1 0.9900 . ?
Cl1_4 C1_4 1.770(4) . ?
C1_4 Cl2_4 1.769(5) . ?
C1_4 H1A_4 0.9900 . ?
C1_4 H1B_4 0.9900 . ?
O1_2 C1_2 1.364(4) . ?
O2_2 C2_2 1.340(4) . ?
C1_2 C6_2 1.372(5) . ?
C1_2 C2_2 1.391(5) . ?
C2_2 C3_2 1.377(5) . ?
C3_2 C4_2 1.399(5) . ?
C3_2 Cl4_2 1.730(4) . ?
C4_2 C5_2 1.394(5) . ?
C4_2 Cl3_2 1.732(3) . ?
C5_2 C6_2 1.408(5) . ?
C5_2 Cl2_2 1.729(4) . ?
C6_2 Cl1_2 1.729(4) . ?
O1_3 C1_3 1.357(4) . ?
O2_3 C2_3 1.347(4) . ?
C1_3 C6_3 1.379(5) . ?
C1_3 C2_3 1.391(5) . ?
C2_3 C3_3 1.383(4) . ?
C3_3 C4_3 1.399(5) . ?
C3_3 Cl4_3 1.728(4) . ?
C4_3 C5_3 1.385(5) . ?
C4_3 Cl3_3 1.732(3) . ?
C5_3 C6_3 1.407(4) . ?
C5_3 Cl2_3 1.727(4) . ?
C6_3 Cl1_3 1.724(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C20 P1 C14 109.87(17) . . ?
C20 P1 C8 109.79(19) . . ?
C14 P1 C8 112.06(18) . . ?
C20 P1 C1 104.39(18) . . ?
C14 P1 C1 110.59(19) . . ?
C8 P1 C1 109.86(16) . . ?
O1 Si1 O1_3 110.87(14) . . ?
O1 Si1 O1_2 112.36(15) . . ?
O1_3 Si1 O1_2 136.71(14) . . ?
O1 Si1 O2_2 90.71(12) . . ?
O1_3 Si1 O2_2 87.38(13) . . ?
O1_2 Si1 O2_2 89.96(12) . . ?
O1 Si1 O2_3 97.68(12) . . ?
O1_3 Si1 O2_3 89.47(13) . . ?
O1_2 Si1 O2_3 87.00(12) . . ?
O2_2 Si1 O2_3 171.61(14) . . ?
C1 O1 Si1 129.0(2) . . ?
O1 C1 C2 112.8(3) . . ?
O1 C1 P1 101.4(2) . . ?
C2 C1 P1 115.0(3) . . ?
O1 C1 H1 109.1 . . ?
C2 C1 H1 109.1 . . ?
P1 C1 H1 109.1 . . ?
C15 C14 C19 119.8(3) . . ?
C15 C14 P1 120.3(3) . . ?
C19 C14 P1 119.7(3) . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C19 C18 C17 121.0(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
C18 C19 C14 119.2(4) . . ?
C18 C19 H19 120.4 . . ?
C14 C19 H19 120.4 . . ?
C25 C20 C21 119.4(4) . . ?
C25 C20 P1 121.1(3) . . ?
C21 C20 P1 119.5(3) . . ?
C22 C21 C20 120.6(4) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C22 C23 119.5(4) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 H22 120.2 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.7(4) . . ?
C23 C24 H24 119.7 . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C20 119.6(4) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C16 C17 C18 120.0(4) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C16 C15 119.9(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
O2 N2 O3 123.3(4) . . ?
O2 N2 C5 118.7(3) . . ?
O3 N2 C5 118.0(4) . . ?
C7 C2 C3 119.6(4) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 119.7(4) . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C4 C5 C6 122.6(4) . . ?
C4 C5 N2 119.1(3) . . ?
C6 C5 N2 118.3(4) . . ?
C5 C6 C7 117.9(4) . . ?
C5 C6 H6 121.1 . . ?
C7 C6 H6 121.1 . . ?
C2 C7 C6 120.7(3) . . ?
C2 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C13 C8 C9 120.5(3) . . ?
C13 C8 P1 119.4(3) . . ?
C9 C8 P1 120.0(3) . . ?
C10 C9 C8 118.7(4) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C8 C13 C12 119.7(4) . . ?
C8 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
Cl1_1 C2_1 Cl2_1 110.5(6) . . ?
Cl1_1 C2_1 H2A_1 109.6 . . ?
Cl2_1 C2_1 H2A_1 109.6 . . ?
Cl1_1 C2_1 H2B_1 109.6 . . ?
Cl2_1 C2_1 H2B_1 109.6 . . ?
H2A_1 C2_1 H2B_1 108.1 . . ?
Cl2_4 C1_4 Cl1_4 112.0(3) . . ?
Cl2_4 C1_4 H1A_4 109.2 . . ?
Cl1_4 C1_4 H1A_4 109.2 . . ?
Cl2_4 C1_4 H1B_4 109.2 . . ?
Cl1_4 C1_4 H1B_4 109.2 . . ?
H1A_4 C1_4 H1B_4 107.9 . . ?
C1_2 O1_2 Si1 111.6(2) . . ?
C2_2 O2_2 Si1 110.8(2) . . ?
O1_2 C1_2 C6_2 125.9(3) . . ?
O1_2 C1_2 C2_2 112.6(3) . . ?
C6_2 C1_2 C2_2 121.5(3) . . ?
O2_2 C2_2 C3_2 125.8(3) . . ?
O2_2 C2_2 C1_2 113.5(3) . . ?
C3_2 C2_2 C1_2 120.6(3) . . ?
C2_2 C3_2 C4_2 118.8(3) . . ?
C2_2 C3_2 Cl4_2 119.2(3) . . ?
C4_2 C3_2 Cl4_2 122.0(3) . . ?
C5_2 C4_2 C3_2 120.5(3) . . ?
C5_2 C4_2 Cl3_2 120.3(3) . . ?
C3_2 C4_2 Cl3_2 119.2(3) . . ?
C4_2 C5_2 C6_2 120.1(3) . . ?
C4_2 C5_2 Cl2_2 120.5(3) . . ?
C6_2 C5_2 Cl2_2 119.4(3) . . ?
C1_2 C6_2 C5_2 118.5(3) . . ?
C1_2 C6_2 Cl1_2 119.7(3) . . ?
C5_2 C6_2 Cl1_2 121.8(3) . . ?
C1_3 O1_3 Si1 110.9(2) . . ?
C2_3 O2_3 Si1 109.7(2) . . ?
O1_3 C1_3 C6_3 125.2(3) . . ?
O1_3 C1_3 C2_3 113.2(3) . . ?
C6_3 C1_3 C2_3 121.6(3) . . ?
O2_3 C2_3 C3_3 127.0(4) . . ?
O2_3 C2_3 C1_3 113.0(3) . . ?
C3_3 C2_3 C1_3 120.0(3) . . ?
C2_3 C3_3 C4_3 119.1(3) . . ?
C2_3 C3_3 Cl4_3 119.1(3) . . ?
C4_3 C3_3 Cl4_3 121.8(3) . . ?
C5_3 C4_3 C3_3 120.7(3) . . ?
C5_3 C4_3 Cl3_3 120.0(3) . . ?
C3_3 C4_3 Cl3_3 119.3(3) . . ?
C4_3 C5_3 C6_3 120.2(3) . . ?
C4_3 C5_3 Cl2_3 120.9(3) . . ?
C6_3 C5_3 Cl2_3 118.9(3) . . ?
C1_3 C6_3 C5_3 118.3(3) . . ?
C1_3 C6_3 Cl1_3 119.3(3) . . ?
C5_3 C6_3 Cl1_3 122.3(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
O1_3 Si1 O1 C1 87.1(3) . . . . ?
O1_2 Si1 O1 C1 -95.2(3) . . . . ?
O2_2 Si1 O1 C1 174.6(3) . . . . ?
O2_3 Si1 O1 C1 -5.3(3) . . . . ?
Si1 O1 C1 C2 -88.0(4) . . . . ?
Si1 O1 C1 P1 148.5(2) . . . . ?
C20 P1 C1 O1 -60.8(3) . . . . ?
C14 P1 C1 O1 57.3(3) . . . . ?
C8 P1 C1 O1 -178.4(2) . . . . ?
C20 P1 C1 C2 177.2(3) . . . . ?
C14 P1 C1 C2 -64.7(3) . . . . ?
C8 P1 C1 C2 59.6(3) . . . . ?
C20 P1 C14 C15 -119.7(3) . . . . ?
C8 P1 C14 C15 2.6(4) . . . . ?
C1 P1 C14 C15 125.5(3) . . . . ?
C20 P1 C14 C19 57.3(4) . . . . ?
C8 P1 C14 C19 179.7(3) . . . . ?
C1 P1 C14 C19 -57.4(4) . . . . ?
C19 C14 C15 C16 -0.4(6) . . . . ?
P1 C14 C15 C16 176.7(3) . . . . ?
C17 C18 C19 C14 -0.2(6) . . . . ?
C15 C14 C19 C18 0.3(6) . . . . ?
P1 C14 C19 C18 -176.8(3) . . . . ?
C14 P1 C20 C25 20.7(4) . . . . ?
C8 P1 C20 C25 -103.0(3) . . . . ?
C1 P1 C20 C25 139.3(3) . . . . ?
C14 P1 C20 C21 -162.4(3) . . . . ?
C8 P1 C20 C21 74.0(4) . . . . ?
C1 P1 C20 C21 -43.8(4) . . . . ?
C25 C20 C21 C22 -0.6(6) . . . . ?
P1 C20 C21 C22 -177.5(4) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C24 -0.3(7) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C23 C24 C25 C20 0.0(6) . . . . ?
C21 C20 C25 C24 0.3(6) . . . . ?
P1 C20 C25 C24 177.2(3) . . . . ?
C19 C18 C17 C16 0.3(7) . . . . ?
C18 C17 C16 C15 -0.5(6) . . . . ?
C14 C15 C16 C17 0.5(6) . . . . ?
O1 C1 C2 C7 -26.6(5) . . . . ?
P1 C1 C2 C7 89.0(4) . . . . ?
O1 C1 C2 C3 151.0(3) . . . . ?
P1 C1 C2 C3 -93.4(4) . . . . ?
C7 C2 C3 C4 -0.8(6) . . . . ?
C1 C2 C3 C4 -178.4(4) . . . . ?
C2 C3 C4 C5 1.0(6) . . . . ?
C3 C4 C5 C6 -0.5(7) . . . . ?
C3 C4 C5 N2 178.6(4) . . . . ?
O2 N2 C5 C4 165.2(5) . . . . ?
O3 N2 C5 C4 -14.0(6) . . . . ?
O2 N2 C5 C6 -15.6(7) . . . . ?
O3 N2 C5 C6 165.1(4) . . . . ?
C4 C5 C6 C7 -0.2(7) . . . . ?
N2 C5 C6 C7 -179.3(4) . . . . ?
C3 C2 C7 C6 0.1(6) . . . . ?
C1 C2 C7 C6 177.7(4) . . . . ?
C5 C6 C7 C2 0.4(6) . . . . ?
C20 P1 C8 C13 -0.4(4) . . . . ?
C14 P1 C8 C13 -122.8(3) . . . . ?
C1 P1 C8 C13 113.9(3) . . . . ?
C20 P1 C8 C9 -176.4(3) . . . . ?
C14 P1 C8 C9 61.2(3) . . . . ?
C1 P1 C8 C9 -62.2(3) . . . . ?
C13 C8 C9 C10 -2.1(6) . . . . ?
P1 C8 C9 C10 173.9(3) . . . . ?
C8 C9 C10 C11 1.2(6) . . . . ?
C9 C10 C11 C12 0.4(6) . . . . ?
C10 C11 C12 C13 -1.1(6) . . . . ?
C9 C8 C13 C12 1.5(6) . . . . ?
P1 C8 C13 C12 -174.5(3) . . . . ?
C11 C12 C13 C8 0.1(6) . . . . ?
O1 Si1 O1_2 C1_2 -80.0(3) . . . . ?
O1_3 Si1 O1_2 C1_2 96.9(3) . . . . ?
O2_2 Si1 O1_2 C1_2 10.8(3) . . . . ?
O2_3 Si1 O1_2 C1_2 -177.1(3) . . . . ?
O1 Si1 O2_2 C2_2 101.2(2) . . . . ?
O1_3 Si1 O2_2 C2_2 -147.9(2) . . . . ?
O1_2 Si1 O2_2 C2_2 -11.1(2) . . . . ?
Si1 O1_2 C1_2 C6_2 172.5(3) . . . . ?
Si1 O1_2 C1_2 C2_2 -8.0(4) . . . . ?
Si1 O2_2 C2_2 C3_2 -172.2(3) . . . . ?
Si1 O2_2 C2_2 C1_2 8.8(4) . . . . ?
O1_2 C1_2 C2_2 O2_2 -0.7(4) . . . . ?
C6_2 C1_2 C2_2 O2_2 178.9(3) . . . . ?
O1_2 C1_2 C2_2 C3_2 -179.7(3) . . . . ?
C6_2 C1_2 C2_2 C3_2 -0.2(5) . . . . ?
O2_2 C2_2 C3_2 C4_2 -177.4(4) . . . . ?
C1_2 C2_2 C3_2 C4_2 1.5(5) . . . . ?
O2_2 C2_2 C3_2 Cl4_2 3.6(5) . . . . ?
C1_2 C2_2 C3_2 Cl4_2 -177.5(3) . . . . ?
C2_2 C3_2 C4_2 C5_2 -2.0(6) . . . . ?
Cl4_2 C3_2 C4_2 C5_2 176.9(3) . . . . ?
C2_2 C3_2 C4_2 Cl3_2 177.6(3) . . . . ?
Cl4_2 C3_2 C4_2 Cl3_2 -3.5(5) . . . . ?
C3_2 C4_2 C5_2 C6_2 1.2(6) . . . . ?
Cl3_2 C4_2 C5_2 C6_2 -178.4(3) . . . . ?
C3_2 C4_2 C5_2 Cl2_2 -179.6(3) . . . . ?
Cl3_2 C4_2 C5_2 Cl2_2 0.8(5) . . . . ?
O1_2 C1_2 C6_2 C5_2 178.8(3) . . . . ?
C2_2 C1_2 C6_2 C5_2 -0.6(6) . . . . ?
O1_2 C1_2 C6_2 Cl1_2 0.0(6) . . . . ?
C2_2 C1_2 C6_2 Cl1_2 -179.5(3) . . . . ?
C4_2 C5_2 C6_2 C1_2 0.1(6) . . . . ?
Cl2_2 C5_2 C6_2 C1_2 -179.1(3) . . . . ?
C4_2 C5_2 C6_2 Cl1_2 179.0(3) . . . . ?
Cl2_2 C5_2 C6_2 Cl1_2 -0.2(5) . . . . ?
O1 Si1 O1_3 C1_3 -80.8(2) . . . . ?
O1_2 Si1 O1_3 C1_3 102.2(3) . . . . ?
O2_2 Si1 O1_3 C1_3 -170.6(2) . . . . ?
O2_3 Si1 O1_3 C1_3 17.2(2) . . . . ?
O1 Si1 O2_3 C2_3 93.6(2) . . . . ?
O1_3 Si1 O2_3 C2_3 -17.4(2) . . . . ?
O1_2 Si1 O2_3 C2_3 -154.2(2) . . . . ?
Si1 O1_3 C1_3 C6_3 165.1(3) . . . . ?
Si1 O1_3 C1_3 C2_3 -13.2(4) . . . . ?
Si1 O2_3 C2_3 C3_3 -164.5(3) . . . . ?
Si1 O2_3 C2_3 C1_3 13.3(4) . . . . ?
O1_3 C1_3 C2_3 O2_3 -0.5(4) . . . . ?
C6_3 C1_3 C2_3 O2_3 -178.8(3) . . . . ?
O1_3 C1_3 C2_3 C3_3 177.5(3) . . . . ?
C6_3 C1_3 C2_3 C3_3 -0.8(5) . . . . ?
O2_3 C2_3 C3_3 C4_3 175.4(4) . . . . ?
C1_3 C2_3 C3_3 C4_3 -2.2(5) . . . . ?
O2_3 C2_3 C3_3 Cl4_3 -5.0(5) . . . . ?
C1_3 C2_3 C3_3 Cl4_3 177.4(3) . . . . ?
C2_3 C3_3 C4_3 C5_3 2.4(6) . . . . ?
Cl4_3 C3_3 C4_3 C5_3 -177.2(3) . . . . ?
C2_3 C3_3 C4_3 Cl3_3 -179.1(3) . . . . ?
Cl4_3 C3_3 C4_3 Cl3_3 1.3(5) . . . . ?
C3_3 C4_3 C5_3 C6_3 0.4(6) . . . . ?
Cl3_3 C4_3 C5_3 C6_3 -178.1(3) . . . . ?
C3_3 C4_3 C5_3 Cl2_3 179.8(3) . . . . ?
Cl3_3 C4_3 C5_3 Cl2_3 1.3(5) . . . . ?
O1_3 C1_3 C6_3 C5_3 -174.5(3) . . . . ?
C2_3 C1_3 C6_3 C5_3 3.6(6) . . . . ?
O1_3 C1_3 C6_3 Cl1_3 4.5(5) . . . . ?
C2_3 C1_3 C6_3 Cl1_3 -177.4(3) . . . . ?
C4_3 C5_3 C6_3 C1_3 -3.3(6) . . . . ?
Cl2_3 C5_3 C6_3 C1_3 177.2(3) . . . . ?
C4_3 C5_3 C6_3 Cl1_3 177.7(3) . . . . ?
Cl2_3 C5_3 C6_3 Cl1_3 -1.8(5) . . . . ?

_chemical_properties_physical    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_mo_dh410_0m
_database_code_depnum_ccdc_archive 'CCDC 2091074'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H22 Cl8 N O5 P Si'
_chemical_formula_sum            'C37 H22 Cl8 N O5 P Si'
_chemical_formula_weight         903.21
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   33.002(6)
_cell_length_b                   15.336(3)
_cell_length_c                   18.448(4)
_cell_angle_alpha                90
_cell_angle_beta                 119.585(7)
_cell_angle_gamma                90
_cell_volume                     8120(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9585
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.777
_shelx_estimated_absorpt_T_min   0.698
_exptl_absorpt_coefficient_mu    0.667
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1438 before and 0.0792 after correction.
The Ratio of minimum to maximum transmission is 0.8569.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3648
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 0.00 -1.00 0.1990
0.00 -2.00 5.00 0.2410
-5.00 -2.00 4.00 0.2810
-5.00 -1.00 1.00 0.2470
-3.00 2.00 -4.00 0.2230
6.00 3.00 -5.00 0.2230
5.00 1.00 -1.00 0.1740
6.00 0.00 1.00 0.1250
-3.00 3.00 2.00 0.2140
-4.00 1.00 1.00 0.2330
-1.00 0.00 0.00 0.2090
-3.00 -2.00 -1.00 0.2280
5.00 -4.00 -3.00 0.1850
4.00 4.00 3.00 0.1570
-1.00 -3.00 1.00 0.1560
1.00 -5.00 2.00 0.1460
-4.00 3.00 -1.00 0.1890
5.00 5.00 -2.00 0.1800

_exptl_crystal_size_max          0.581
_exptl_crystal_size_mid          0.428
_exptl_crystal_size_min          0.398
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            138258
_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         28.399
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8490
_reflns_number_total             10166
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.00019(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         10166
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.026
_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)+(0.0444P)²+11.0956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0926
_refine_special_details          SQUEEZE
_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
2.a Ternary CH refined with riding coordinates:
 C13(H13)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C18(H18), C22(H22), C31(H31), C16(H16), C15(H15), C29(H29),
 C27(H27), C30(H30), C28(H28), C24(H24), C23(H23), C33(H33), C25(H25), C37(H37),
  C36(H36), C34(H34), C35(H35)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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
Cl3 Cl 0.43870(2) 0.81709(3) 0.79220(3) 0.02880(10) Uani 1 1 d . . . . .
Cl5 Cl 0.15452(2) 0.49381(3) 0.71785(3) 0.02832(10) Uani 1 1 d . . . . .
Cl1 Cl 0.38649(2) 0.56529(3) 0.55442(3) 0.03071(10) Uani 1 1 d . . . . .
Cl4 Cl 0.35774(2) 0.75629(3) 0.82519(3) 0.02904(10) Uani 1 1 d . . . . .
Cl8 Cl 0.14340(2) 0.54850(4) 0.37320(3) 0.03258(11) Uani 1 1 d . . . . .
Cl6 Cl 0.05656(2) 0.48974(4) 0.55290(3) 0.03587(11) Uani 1 1 d . . . . .
P1 P 0.33060(2) 0.27815(3) 0.76247(3) 0.02265(10) Uani 1 1 d . . . . .
Cl7 Cl 0.05060(2) 0.52720(3) 0.38090(3) 0.03434(11) Uani 1 1 d . . . . .
Si1 Si 0.27446(2) 0.52182(3) 0.64549(3) 0.01925(10) Uani 1 1 d . . . . .
Cl2 Cl 0.44919(2) 0.72814(3) 0.64903(3) 0.03731(12) Uani 1 1 d . . . . .
O3 O 0.23343(4) 0.51959(8) 0.68050(7) 0.0220(2) Uani 1 1 d . . . . .
O4 O 0.23003(4) 0.53269(8) 0.54523(7) 0.0218(2) Uani 1 1 d . . . . .
O1 O 0.31394(4) 0.53045(8) 0.60725(7) 0.0215(2) Uani 1 1 d . . . . .
O2 O 0.30068(4) 0.60846(8) 0.70958(7) 0.0212(2) Uani 1 1 d . . . . .
O5 O 0.29029(4) 0.42107(8) 0.68245(7) 0.0225(2) Uani 1 1 d . . . . .
N1 N 0.29345(6) 0.20604(11) 0.61157(10) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.18730(6) 0.52692(11) 0.53879(11) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.34367(6) 0.59645(11) 0.64343(10) 0.0206(3) Uani 1 1 d . . . . .
C7 C 0.18995(6) 0.51757(11) 0.61671(10) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.33702(6) 0.64074(11) 0.70279(10) 0.0208(3) Uani 1 1 d . . . . .
C14 C 0.37497(6) 0.43599(11) 0.77542(11) 0.0225(3) Uani 1 1 d . . . . .
C19 C 0.37417(6) 0.47742(11) 0.84213(11) 0.0243(3) Uani 1 1 d . . . . .
H19 H 0.348383 0.469362 0.850924 0.029 Uiso 1 1 calc R U . . .
C12 C 0.14973(6) 0.50731(11) 0.62143(11) 0.0227(3) Uani 1 1 d . . . . .
C4 C 0.40175(6) 0.73398(11) 0.73347(11) 0.0242(3) Uani 1 1 d . . . . .
C6 C 0.37875(6) 0.62209(11) 0.62734(11) 0.0236(3) Uani 1 1 d . . . . .
C13 C 0.33437(6) 0.38144(11) 0.71415(10) 0.0221(3) Uani 1 1 d . . . . .
H13 H 0.339296 0.366909 0.666215 0.026 Uiso 1 1 calc R U . . .
C5 C 0.40736(6) 0.69238(12) 0.67202(11) 0.0251(3) Uani 1 1 d . . . . .
C21 C 0.28807(6) 0.21024(11) 0.67955(11) 0.0235(3) Uani 1 1 d . . . . .
C9 C 0.14509(6) 0.53148(11) 0.46676(11) 0.0239(3) Uani 1 1 d . . . . .
C3 C 0.36572(6) 0.70798(11) 0.74886(11) 0.0224(3) Uani 1 1 d . . . . .
C18 C 0.41092(7) 0.53019(12) 0.89540(11) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.409860 0.558323 0.940315 0.033 Uiso 1 1 calc R U . . .
C26 C 0.31172(6) 0.29271(12) 0.83787(11) 0.0255(3) Uani 1 1 d . . . . .
C10 C 0.10394(6) 0.52250(12) 0.47111(11) 0.0260(4) Uani 1 1 d . . . . .
C17 C 0.44948(6) 0.54302(12) 0.88468(12) 0.0288(4) Uani 1 1 d . . . . .
C11 C 0.10650(6) 0.50848(12) 0.54784(11) 0.0248(3) Uani 1 1 d . . . . .
C32 C 0.38733(7) 0.22944(12) 0.80656(12) 0.0294(4) Uani 1 1 d . . . . .
C22 C 0.25527(7) 0.16416(12) 0.68967(12) 0.0281(4) Uani 1 1 d . . . . .
H22 H 0.252403 0.171089 0.738113 0.034 Uiso 1 1 calc R U . . .
C31 C 0.27522(7) 0.35100(13) 0.82058(12) 0.0288(4) Uani 1 1 d . . . . .
H31 H 0.261814 0.384661 0.770872 0.035 Uiso 1 1 calc R U . . .
C16 C 0.45048(7) 0.49980(14) 0.81967(13) 0.0316(4) Uani 1 1 d . . . . .
H16 H 0.476752 0.506532 0.812039 0.038 Uiso 1 1 calc R U . . .
C15 C 0.41382(6) 0.44677(13) 0.76535(12) 0.0284(4) Uani 1 1 d . . . . .
H15 H 0.415259 0.417760 0.721181 0.034 Uiso 1 1 calc R U . . .
C29 C 0.27783(8) 0.30900(13) 0.94865(12) 0.0328(4) Uani 1 1 d . . . . .
H29 H 0.266903 0.315598 0.987292 0.039 Uiso 1 1 calc R U . . .
C27 C 0.32999(8) 0.24115(12) 0.90977(12) 0.0323(4) Uani 1 1 d . . . . .
H27 H 0.354177 0.200575 0.921242 0.039 Uiso 1 1 calc R U . . .
C30 C 0.25882(7) 0.35908(13) 0.87683(12) 0.0311(4) Uani 1 1 d . . . . .
H30 H 0.234493 0.399115 0.865884 0.037 Uiso 1 1 calc R U . . .
C28 C 0.31257(8) 0.24961(13) 0.96426(12) 0.0356(5) Uani 1 1 d . . . . .
H28 H 0.324698 0.214136 1.012739 0.043 Uiso 1 1 calc R U . . .
C24 C 0.23202(7) 0.09936(13) 0.55703(13) 0.0347(4) Uani 1 1 d . . . . .
H24 H 0.213416 0.059670 0.513662 0.042 Uiso 1 1 calc R U . . .
C23 C 0.22647(7) 0.10700(13) 0.62601(13) 0.0340(4) Uani 1 1 d . . . . .
H23 H 0.203391 0.073874 0.630204 0.041 Uiso 1 1 calc R U . . .
C33 C 0.39754(7) 0.17552(14) 0.75635(14) 0.0370(4) Uani 1 1 d . . . . .
H33 H 0.373877 0.160957 0.701543 0.044 Uiso 1 1 calc R U . . .
C25 C 0.26528(7) 0.15063(14) 0.55177(13) 0.0346(4) Uani 1 1 d . . . . .
H25 H 0.268137 0.146030 0.503137 0.041 Uiso 1 1 calc R U . . .
C37 C 0.42223(8) 0.25093(14) 0.88690(14) 0.0410(5) Uani 1 1 d . . . . .
H37 H 0.415702 0.288562 0.920764 0.049 Uiso 1 1 calc R U . . .
C20 C 0.48801(7) 0.60385(15) 0.94072(13) 0.0390(5) Uani 1 1 d . . . . .
H20A H 0.480122 0.663415 0.918923 0.059 Uiso 1 1 calc R U . . .
H20B H 0.517087 0.585998 0.942841 0.059 Uiso 1 1 calc R U . . .
H20C H 0.491941 0.601825 0.996930 0.059 Uiso 1 1 calc R U . . .
C36 C 0.46667(8) 0.21663(15) 0.91682(17) 0.0522(7) Uani 1 1 d . . . . .
H36 H 0.490403 0.229667 0.972008 0.063 Uiso 1 1 calc R U . . .
C34 C 0.44247(8) 0.14344(16) 0.78716(17) 0.0489(6) Uani 1 1 d . . . . .
H34 H 0.449649 0.107454 0.753099 0.059 Uiso 1 1 calc R U . . .
C35 C 0.47662(9) 0.16374(16) 0.86699(19) 0.0536(7) Uani 1 1 d . . . . .
H35 H 0.507208 0.141233 0.887929 0.064 Uiso 1 1 calc R U . . .


_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
Cl3 C4 1.7264(18) . ?
Cl5 C12 1.7189(18) . ?
Cl1 C6 1.7243(18) . ?
Cl4 C3 1.7227(18) . ?
Cl8 C9 1.7192(18) . ?
Cl6 C11 1.7204(18) . ?
P1 C13 1.8517(18) . ?
P1 C21 1.8096(18) . ?
P1 C26 1.7967(19) . ?
P1 C32 1.795(2) . ?
Cl7 C10 1.7265(19) . ?
Si1 O3 1.7653(13) . ?
Si1 O4 1.7090(13) . ?
Si1 O1 1.7666(13) . ?
Si1 O2 1.7035(13) . ?
Si1 O5 1.6654(13) . ?
Cl2 C5 1.7217(18) . ?
O3 C7 1.333(2) . ?
O4 C8 1.359(2) . ?
O1 C1 1.336(2) . ?
O2 C2 1.3592(19) . ?
O5 C13 1.410(2) . ?
N1 C21 1.352(2) . ?
N1 C25 1.338(3) . ?
C8 C7 1.404(2) . ?
C8 C9 1.372(2) . ?
C1 C2 1.395(2) . ?
C1 C6 1.387(2) . ?
C7 C12 1.381(2) . ?
C2 C3 1.374(2) . ?
C14 C19 1.397(2) . ?
C14 C13 1.509(2) . ?
C14 C15 1.393(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.384(3) . ?
C12 C11 1.402(2) . ?
C4 C5 1.390(3) . ?
C4 C3 1.410(2) . ?
C6 C5 1.402(2) . ?
C13 H13 1.0000 . ?
C21 C22 1.380(3) . ?
C9 C10 1.406(2) . ?
C18 H18 0.9500 . ?
C18 C17 1.395(3) . ?
C26 C31 1.404(3) . ?
C26 C27 1.400(3) . ?
C10 C11 1.392(3) . ?
C17 C16 1.385(3) . ?
C17 C20 1.503(3) . ?
C32 C33 1.401(3) . ?
C32 C37 1.395(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.396(3) . ?
C31 H31 0.9500 . ?
C31 C30 1.393(3) . ?
C16 H16 0.9500 . ?
C16 C15 1.390(3) . ?
C15 H15 0.9500 . ?
C29 H29 0.9500 . ?
C29 C30 1.385(3) . ?
C29 C28 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.389(3) . ?
C30 H30 0.9500 . ?
C28 H28 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.377(3) . ?
C24 C25 1.392(3) . ?
C23 H23 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C25 H25 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.391(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.381(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(4) . ?
C35 H35 0.9500 . ?

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
C21 P1 C13 107.09(8) . . ?
C26 P1 C13 113.44(8) . . ?
C26 P1 C21 107.77(8) . . ?
C32 P1 C13 105.73(8) . . ?
C32 P1 C21 110.10(9) . . ?
C32 P1 C26 112.56(9) . . ?
O3 Si1 O1 176.33(6) . . ?
O4 Si1 O3 89.69(6) . . ?
O4 Si1 O1 88.19(6) . . ?
O2 Si1 O3 88.83(6) . . ?
O2 Si1 O4 123.06(6) . . ?
O2 Si1 O1 89.81(6) . . ?
O5 Si1 O3 88.54(6) . . ?
O5 Si1 O4 117.50(6) . . ?
O5 Si1 O1 95.10(6) . . ?
O5 Si1 O2 119.35(6) . . ?
C7 O3 Si1 111.30(10) . . ?
C8 O4 Si1 112.78(10) . . ?
C1 O1 Si1 111.20(10) . . ?
C2 O2 Si1 112.90(10) . . ?
C13 O5 Si1 128.37(11) . . ?
C25 N1 C21 116.04(17) . . ?
O4 C8 C7 112.34(15) . . ?
O4 C8 C9 126.51(15) . . ?
C9 C8 C7 121.13(15) . . ?
O1 C1 C2 113.56(14) . . ?
O1 C1 C6 126.34(15) . . ?
C6 C1 C2 120.10(16) . . ?
O3 C7 C8 113.41(14) . . ?
O3 C7 C12 126.58(15) . . ?
C12 C7 C8 120.01(15) . . ?
O2 C2 C1 112.52(14) . . ?
O2 C2 C3 125.92(15) . . ?
C3 C2 C1 121.55(15) . . ?
C19 C14 C13 121.07(15) . . ?
C15 C14 C19 118.85(16) . . ?
C15 C14 C13 120.08(16) . . ?
C14 C19 H19 120.0 . . ?
C18 C19 C14 120.05(17) . . ?
C18 C19 H19 120.0 . . ?
C7 C12 Cl5 118.60(13) . . ?
C7 C12 C11 119.17(15) . . ?
C11 C12 Cl5 122.23(13) . . ?
C5 C4 Cl3 120.89(14) . . ?
C5 C4 C3 119.97(16) . . ?
C3 C4 Cl3 119.14(14) . . ?
C1 C6 Cl1 118.99(13) . . ?
C1 C6 C5 118.91(16) . . ?
C5 C6 Cl1 122.09(13) . . ?
P1 C13 H13 108.3 . . ?
O5 C13 P1 105.52(11) . . ?
O5 C13 C14 115.11(14) . . ?
O5 C13 H13 108.3 . . ?
C14 C13 P1 111.08(12) . . ?
C14 C13 H13 108.3 . . ?
C4 C5 Cl2 120.03(14) . . ?
C4 C5 C6 120.67(16) . . ?
C6 C5 Cl2 119.29(14) . . ?
N1 C21 P1 114.16(13) . . ?
N1 C21 C22 124.88(17) . . ?
C22 C21 P1 120.87(14) . . ?
C8 C9 Cl8 119.61(13) . . ?
C8 C9 C10 119.14(16) . . ?
C10 C9 Cl8 121.25(14) . . ?
C2 C3 Cl4 119.43(13) . . ?
C2 C3 C4 118.70(16) . . ?
C4 C3 Cl4 121.85(13) . . ?
C19 C18 H18 119.2 . . ?
C19 C18 C17 121.52(18) . . ?
C17 C18 H18 119.2 . . ?
C31 C26 P1 119.31(14) . . ?
C27 C26 P1 120.79(15) . . ?
C27 C26 C31 119.65(17) . . ?
C9 C10 Cl7 119.65(14) . . ?
C11 C10 Cl7 120.51(14) . . ?
C11 C10 C9 119.84(16) . . ?
C18 C17 C20 120.76(19) . . ?
C16 C17 C18 117.95(17) . . ?
C16 C17 C20 121.27(18) . . ?
C12 C11 Cl6 119.29(13) . . ?
C10 C11 Cl6 120.13(14) . . ?
C10 C11 C12 120.56(16) . . ?
C33 C32 P1 118.93(15) . . ?
C37 C32 P1 120.82(16) . . ?
C37 C32 C33 119.99(19) . . ?
C21 C22 H22 121.3 . . ?
C21 C22 C23 117.47(18) . . ?
C23 C22 H22 121.3 . . ?
C26 C31 H31 120.2 . . ?
C30 C31 C26 119.51(17) . . ?
C30 C31 H31 120.2 . . ?
C17 C16 H16 119.3 . . ?
C17 C16 C15 121.32(17) . . ?
C15 C16 H16 119.3 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.28(17) . . ?
C16 C15 H15 119.9 . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C28 C29 C30 120.22(18) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.66(19) . . ?
C28 C27 H27 120.2 . . ?
C31 C30 H30 119.9 . . ?
C29 C30 C31 120.29(19) . . ?
C29 C30 H30 119.9 . . ?
C29 C28 C27 120.61(18) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C23 C24 H24 120.5 . . ?
C23 C24 C25 119.04(18) . . ?
C25 C24 H24 120.5 . . ?
C22 C23 H23 120.5 . . ?
C24 C23 C22 119.00(19) . . ?
C24 C23 H23 120.5 . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.7(2) . . ?
C34 C33 H33 120.2 . . ?
N1 C25 C24 123.50(19) . . ?
N1 C25 H25 118.2 . . ?
C24 C25 H25 118.2 . . ?
C32 C37 H37 120.4 . . ?
C36 C37 C32 119.2(2) . . ?
C36 C37 H37 120.4 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C36 H36 119.7 . . ?
C35 C36 C37 120.6(2) . . ?
C35 C36 H36 119.7 . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.1(2) . . ?
C35 C34 H34 119.9 . . ?
C36 C35 H35 119.8 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?

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
Cl3 C4 C5 Cl2 -4.2(2) . . . . ?
Cl3 C4 C5 C6 176.81(14) . . . . ?
Cl3 C4 C3 Cl4 -0.5(2) . . . . ?
Cl3 C4 C3 C2 -178.86(13) . . . . ?
Cl5 C12 C11 Cl6 -3.7(2) . . . . ?
Cl5 C12 C11 C10 177.83(14) . . . . ?
Cl1 C6 C5 Cl2 4.3(2) . . . . ?
Cl1 C6 C5 C4 -176.66(14) . . . . ?
Cl8 C9 C10 Cl7 0.8(2) . . . . ?
Cl8 C9 C10 C11 179.79(14) . . . . ?
P1 C21 C22 C23 -174.18(15) . . . . ?
P1 C26 C31 C30 176.63(15) . . . . ?
P1 C26 C27 C28 -175.66(15) . . . . ?
P1 C32 C33 C34 174.39(18) . . . . ?
P1 C32 C37 C36 -175.52(19) . . . . ?
Cl7 C10 C11 Cl6 3.6(2) . . . . ?
Cl7 C10 C11 C12 -178.04(14) . . . . ?
Si1 O3 C7 C8 -6.30(17) . . . . ?
Si1 O3 C7 C12 173.52(14) . . . . ?
Si1 O4 C8 C7 2.86(17) . . . . ?
Si1 O4 C8 C9 -178.75(15) . . . . ?
Si1 O1 C1 C2 1.15(17) . . . . ?
Si1 O1 C1 C6 -179.22(14) . . . . ?
Si1 O2 C2 C1 1.33(17) . . . . ?
Si1 O2 C2 C3 -177.31(14) . . . . ?
Si1 O5 C13 P1 169.41(8) . . . . ?
Si1 O5 C13 C14 46.6(2) . . . . ?
O3 Si1 O4 C8 -5.29(11) . . . . ?
O3 Si1 O2 C2 -177.17(11) . . . . ?
O3 Si1 O5 C13 -149.69(14) . . . . ?
O3 C7 C12 Cl5 -1.1(2) . . . . ?
O3 C7 C12 C11 178.68(16) . . . . ?
O4 Si1 O3 C7 6.60(11) . . . . ?
O4 Si1 O1 C1 122.75(11) . . . . ?
O4 Si1 O2 C2 -88.30(12) . . . . ?
O4 Si1 O5 C13 121.42(13) . . . . ?
O4 C8 C7 O3 2.4(2) . . . . ?
O4 C8 C7 C12 -177.46(15) . . . . ?
O4 C8 C9 Cl8 -1.6(3) . . . . ?
O4 C8 C9 C10 178.74(16) . . . . ?
O1 Si1 O4 C8 177.70(11) . . . . ?
O1 Si1 O2 C2 -0.58(11) . . . . ?
O1 Si1 O5 C13 30.81(14) . . . . ?
O1 C1 C2 O2 -1.6(2) . . . . ?
O1 C1 C2 C3 177.09(15) . . . . ?
O1 C1 C6 Cl1 -0.3(2) . . . . ?
O1 C1 C6 C5 -179.12(16) . . . . ?
O2 Si1 O3 C7 129.68(11) . . . . ?
O2 Si1 O4 C8 -93.70(12) . . . . ?
O2 Si1 O1 C1 -0.33(11) . . . . ?
O2 Si1 O5 C13 -61.85(15) . . . . ?
O2 C2 C3 Cl4 2.0(2) . . . . ?
O2 C2 C3 C4 -179.53(15) . . . . ?
O5 Si1 O3 C7 -110.92(11) . . . . ?
O5 Si1 O4 C8 82.89(12) . . . . ?
O5 Si1 O1 C1 -119.79(11) . . . . ?
O5 Si1 O2 C2 95.17(12) . . . . ?
N1 C21 C22 C23 2.1(3) . . . . ?
C8 C7 C12 Cl5 178.68(13) . . . . ?
C8 C7 C12 C11 -1.5(3) . . . . ?
C8 C9 C10 Cl7 -179.47(14) . . . . ?
C8 C9 C10 C11 -0.5(3) . . . . ?
C1 C2 C3 Cl4 -176.48(13) . . . . ?
C1 C2 C3 C4 1.9(3) . . . . ?
C1 C6 C5 Cl2 -176.88(13) . . . . ?
C1 C6 C5 C4 2.1(3) . . . . ?
C7 C8 C9 Cl8 176.70(13) . . . . ?
C7 C8 C9 C10 -3.0(3) . . . . ?
C7 C12 C11 Cl6 176.44(13) . . . . ?
C7 C12 C11 C10 -2.0(3) . . . . ?
C2 C1 C6 Cl1 179.32(13) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C14 C19 C18 C17 -0.4(3) . . . . ?
C19 C14 C13 P1 -71.34(18) . . . . ?
C19 C14 C13 O5 48.5(2) . . . . ?
C19 C14 C15 C16 -1.7(3) . . . . ?
C19 C18 C17 C16 -1.3(3) . . . . ?
C19 C18 C17 C20 177.11(18) . . . . ?
C6 C1 C2 O2 178.73(15) . . . . ?
C6 C1 C2 C3 -2.6(3) . . . . ?
C13 P1 C21 N1 46.81(15) . . . . ?
C13 P1 C21 C22 -136.58(15) . . . . ?
C13 P1 C26 C31 42.00(17) . . . . ?
C13 P1 C26 C27 -143.81(15) . . . . ?
C13 P1 C32 C33 -87.29(17) . . . . ?
C13 P1 C32 C37 86.81(19) . . . . ?
C13 C14 C19 C18 -177.18(16) . . . . ?
C13 C14 C15 C16 177.40(17) . . . . ?
C5 C4 C3 Cl4 179.08(14) . . . . ?
C5 C4 C3 C2 0.7(3) . . . . ?
C21 P1 C13 O5 64.81(12) . . . . ?
C21 P1 C13 C14 -169.80(12) . . . . ?
C21 P1 C26 C31 -76.38(16) . . . . ?
C21 P1 C26 C27 97.81(16) . . . . ?
C21 P1 C32 C33 28.06(19) . . . . ?
C21 P1 C32 C37 -157.84(17) . . . . ?
C21 N1 C25 C24 0.0(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C9 C8 C7 O3 -176.11(15) . . . . ?
C9 C8 C7 C12 4.1(3) . . . . ?
C9 C10 C11 Cl6 -175.40(14) . . . . ?
C9 C10 C11 C12 3.0(3) . . . . ?
C3 C4 C5 Cl2 176.26(13) . . . . ?
C3 C4 C5 C6 -2.7(3) . . . . ?
C18 C17 C16 C15 1.5(3) . . . . ?
C26 P1 C13 O5 -53.97(13) . . . . ?
C26 P1 C13 C14 71.42(14) . . . . ?
C26 P1 C21 N1 169.20(13) . . . . ?
C26 P1 C21 C22 -14.19(18) . . . . ?
C26 P1 C32 C33 148.34(16) . . . . ?
C26 P1 C32 C37 -37.6(2) . . . . ?
C26 C31 C30 C29 -1.0(3) . . . . ?
C26 C27 C28 C29 -0.7(3) . . . . ?
C17 C16 C15 C14 0.0(3) . . . . ?
C32 P1 C13 O5 -177.79(11) . . . . ?
C32 P1 C13 C14 -52.40(14) . . . . ?
C32 P1 C21 N1 -67.68(15) . . . . ?
C32 P1 C21 C22 108.93(16) . . . . ?
C32 P1 C26 C31 162.01(14) . . . . ?
C32 P1 C26 C27 -23.80(18) . . . . ?
C32 C33 C34 C35 0.8(4) . . . . ?
C32 C37 C36 C35 1.7(4) . . . . ?
C31 C26 C27 C28 -1.5(3) . . . . ?
C15 C14 C19 C18 1.9(3) . . . . ?
C15 C14 C13 P1 109.58(16) . . . . ?
C15 C14 C13 O5 -130.60(17) . . . . ?
C27 C26 C31 C30 2.4(3) . . . . ?
C30 C29 C28 C27 2.1(3) . . . . ?
C28 C29 C30 C31 -1.2(3) . . . . ?
C23 C24 C25 N1 1.8(3) . . . . ?
C33 C32 C37 C36 -1.5(3) . . . . ?
C33 C34 C35 C36 -0.6(4) . . . . ?
C25 N1 C21 P1 174.41(15) . . . . ?
C25 N1 C21 C22 -2.0(3) . . . . ?
C25 C24 C23 C22 -1.8(3) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
C37 C36 C35 C34 -0.7(4) . . . . ?
C20 C17 C16 C15 -176.88(19) . . . . ?

_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 0.000 0.225 0.250 257.3 83.3 '2 DCM'
2 0.000 0.775 0.750 257.3 83.2 '2 DCM'
3 0.500 0.275 0.750 257.3 83.2 '2 DCM'
4 0.500 0.725 0.250 257.3 83.3 '2 DCM'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dh390_0m
_database_code_depnum_ccdc_archive 'CCDC 2091072'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-11
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 Cl8 N2 O5 Si'
_chemical_formula_sum            'C20 H12 Cl8 N2 O5 Si'
_chemical_formula_weight         672.01
_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 0.0033 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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.3396(13)
_cell_length_b                   9.8161(11)
_cell_length_c                   18.6371(17)
_cell_angle_alpha                90
_cell_angle_beta                 108.642(4)
_cell_angle_gamma                90
_cell_volume                     2485.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.431
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.885
_exptl_absorpt_coefficient_mu    0.993
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.4741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0847 before and 0.0615 after correction.
The Ratio of minimum to maximum transmission is 0.6360.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -3.00 2.00 0.0220
1.00 3.00 -2.00 0.0220
2.00 -3.00 3.00 0.0370
3.00 0.00 1.00 0.0550
-1.00 1.00 -1.00 0.0340
2.00 0.00 -1.00 0.0640
-3.00 0.00 1.00 0.0460
-1.00 1.00 5.00 0.0470
0.00 -1.00 -4.00 0.0370
-1.00 -2.00 3.00 0.0170

_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            34627
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.465
_diffrn_reflns_theta_min         2.307
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3310
_reflns_number_total             5023
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5023
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0629
_refine_ls_restrained_S_all      1.018
_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)+(0.0780P)²+8.7959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1553
_refine_ls_wR_factor_ref         0.1854
_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:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C17(H17), C15(H15), C16(H16)
2.c Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), 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
Cl5 Cl 0.19289(9) 0.46578(16) 0.62246(8) 0.0419(3) Uani 1 1 d . . . . .
Cl4 Cl 0.69499(9) 0.68192(16) 0.77529(7) 0.0426(3) Uani 1 1 d . . . . .
Cl8 Cl 0.30681(10) 0.10112(17) 0.38846(8) 0.0458(4) Uani 1 1 d . . . . .
Cl1 Cl 0.80156(9) 0.32608(16) 0.53501(9) 0.0466(4) Uani 1 1 d . . . . .
Cl2 Cl 0.96634(9) 0.50112(17) 0.64973(9) 0.0502(4) Uani 1 1 d . . . . .
Cl3 Cl 0.91271(9) 0.68130(18) 0.77032(9) 0.0528(4) Uani 1 1 d . . . . .
Si1 Si 0.50413(9) 0.36204(16) 0.59411(8) 0.0348(3) Uani 1 1 d . . . . .
Cl6 Cl 0.03322(9) 0.27223(19) 0.51465(9) 0.0534(4) Uani 1 1 d . . . . .
Cl7 Cl 0.09367(10) 0.07910(19) 0.40166(9) 0.0563(4) Uani 1 1 d . . . . .
O5 O 0.5241(2) 0.2223(4) 0.65051(19) 0.0380(9) Uani 1 1 d . . . . .
O4 O 0.4380(2) 0.2873(4) 0.50890(19) 0.0362(8) Uani 1 1 d . . . . .
O2 O 0.5618(2) 0.4913(4) 0.65656(19) 0.0352(8) Uani 1 1 d . . . . .
O3 O 0.3953(2) 0.4272(4) 0.60262(19) 0.0342(8) Uani 1 1 d . . . . .
O1 O 0.6021(2) 0.3613(4) 0.5586(2) 0.0395(9) Uani 1 1 d . . . . .
N1 N 0.6547(3) 0.2370(5) 0.7658(2) 0.0372(10) Uani 1 1 d . . . . .
N2 N 0.6352(4) 0.3564(5) 0.8697(3) 0.0475(12) Uani 1 1 d . . . . .
C7 C 0.3165(3) 0.3582(6) 0.5559(3) 0.0341(11) Uani 1 1 d . . . . .
C12 C 0.2219(3) 0.3606(6) 0.5581(3) 0.0358(11) Uani 1 1 d . . . . .
C1 C 0.6794(3) 0.4326(6) 0.6038(3) 0.0341(11) Uani 1 1 d . . . . .
C3 C 0.7268(3) 0.5868(6) 0.7094(3) 0.0359(11) Uani 1 1 d . . . . .
C5 C 0.8471(3) 0.5074(6) 0.6527(3) 0.0368(12) Uani 1 1 d . . . . .
C11 C 0.1511(3) 0.2756(6) 0.5090(3) 0.0390(12) Uani 1 1 d . . . . .
C8 C 0.3418(3) 0.2790(6) 0.5034(3) 0.0347(11) Uani 1 1 d . . . . .
C9 C 0.2727(4) 0.1981(6) 0.4525(3) 0.0381(12) Uani 1 1 d . . . . .
C6 C 0.7741(4) 0.4278(6) 0.5999(3) 0.0403(13) Uani 1 1 d . . . . .
C10 C 0.1764(4) 0.1941(6) 0.4578(3) 0.0424(13) Uani 1 1 d . . . . .
C2 C 0.6565(3) 0.5074(6) 0.6585(3) 0.0354(12) Uani 1 1 d . . . . .
C4 C 0.8233(4) 0.5856(6) 0.7058(3) 0.0408(13) Uani 1 1 d . . . . .
C13 C 0.5446(3) 0.2282(6) 0.7274(3) 0.0380(12) Uani 1 1 d . . . . .
H13A H 0.518516 0.145887 0.745155 0.046 Uiso 1 1 calc R U . . .
H13B H 0.512249 0.308948 0.740841 0.046 Uiso 1 1 calc R U . . .
C14 C 0.6942(4) 0.3113(6) 0.8302(3) 0.0432(14) Uani 1 1 d . . . . .
C18 C 0.7128(4) 0.1807(7) 0.7279(3) 0.0462(14) Uani 1 1 d . . . . .
H18 H 0.682686 0.125802 0.684704 0.055 Uiso 1 1 calc R U . . .
C17 C 0.8109(4) 0.2001(8) 0.7493(4) 0.0542(17) Uani 1 1 d . . . . .
H17 H 0.850367 0.157998 0.723218 0.065 Uiso 1 1 calc R U . . .
C20 C 0.5614(4) 0.2683(8) 0.8845(3) 0.0515(15) Uani 1 1 d . . . . .
H20A H 0.495552 0.304738 0.858576 0.077 Uiso 1 1 calc R U . . .
H20B H 0.572271 0.264612 0.939076 0.077 Uiso 1 1 calc R U . . .
H20C H 0.566732 0.176373 0.865622 0.077 Uiso 1 1 calc R U . . .
C15 C 0.7959(4) 0.3409(8) 0.8511(4) 0.0569(18) Uani 1 1 d . . . . .
H15 H 0.825220 0.399819 0.892645 0.068 Uiso 1 1 calc R U . . .
C16 C 0.8521(4) 0.2854(8) 0.8119(4) 0.061(2) Uani 1 1 d . . . . .
H16 H 0.920609 0.304769 0.827181 0.074 Uiso 1 1 calc R U . . .
C19 C 0.6677(6) 0.4657(7) 0.9238(4) 0.0625(19) Uani 1 1 d . . . . .
H19A H 0.701805 0.427608 0.973956 0.094 Uiso 1 1 calc R U . . .
H19B H 0.610551 0.518491 0.925900 0.094 Uiso 1 1 calc R U . . .
H19C H 0.712641 0.525311 0.908336 0.094 Uiso 1 1 calc R U . . .


_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
Cl5 C12 1.731(6) . ?
Cl4 C3 1.717(6) . ?
Cl8 C9 1.716(6) . ?
Cl1 C6 1.709(6) . ?
Cl2 C5 1.730(5) . ?
Cl3 C4 1.728(6) . ?
Si1 O5 1.696(4) . ?
Si1 O4 1.731(4) . ?
Si1 O2 1.742(4) . ?
Si1 O3 1.740(4) . ?
Si1 O1 1.734(4) . ?
Cl6 C11 1.727(5) . ?
Cl7 C10 1.728(5) . ?
O5 C13 1.370(6) . ?
O4 C8 1.353(6) . ?
O2 C2 1.356(6) . ?
O3 C7 1.366(6) . ?
O1 C1 1.353(6) . ?
N1 C13 1.513(6) . ?
N1 C14 1.364(7) . ?
N1 C18 1.370(7) . ?
N2 C14 1.360(8) . ?
N2 C20 1.459(8) . ?
N2 C19 1.445(8) . ?
C7 C12 1.371(7) . ?
C7 C8 1.385(8) . ?
C12 C11 1.404(7) . ?
C1 C6 1.384(7) . ?
C1 C2 1.378(8) . ?
C3 C2 1.383(7) . ?
C3 C4 1.406(7) . ?
C5 C6 1.419(7) . ?
C5 C4 1.379(8) . ?
C11 C10 1.379(8) . ?
C8 C9 1.383(7) . ?
C9 C10 1.416(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.414(8) . ?
C18 H18 0.9500 . ?
C18 C17 1.348(8) . ?
C17 H17 0.9500 . ?
C17 C16 1.403(10) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.363(10) . ?
C16 H16 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
O5 Si1 O4 99.2(2) . . ?
O5 Si1 O2 103.01(18) . . ?
O5 Si1 O3 102.69(19) . . ?
O5 Si1 O1 103.7(2) . . ?
O4 Si1 O2 157.8(2) . . ?
O4 Si1 O3 89.72(16) . . ?
O4 Si1 O1 85.48(17) . . ?
O3 Si1 O2 85.39(17) . . ?
O1 Si1 O2 89.32(18) . . ?
O1 Si1 O3 153.6(2) . . ?
C13 O5 Si1 123.5(4) . . ?
C8 O4 Si1 109.9(3) . . ?
C2 O2 Si1 111.1(3) . . ?
C7 O3 Si1 110.0(3) . . ?
C1 O1 Si1 111.2(3) . . ?
C14 N1 C13 121.6(5) . . ?
C14 N1 C18 121.3(5) . . ?
C18 N1 C13 116.6(4) . . ?
C14 N2 C20 121.5(5) . . ?
C14 N2 C19 120.1(6) . . ?
C19 N2 C20 113.6(5) . . ?
O3 C7 C12 126.7(5) . . ?
O3 C7 C8 112.2(4) . . ?
C12 C7 C8 121.1(5) . . ?
C7 C12 Cl5 119.4(4) . . ?
C7 C12 C11 119.1(5) . . ?
C11 C12 Cl5 121.5(4) . . ?
O1 C1 C6 124.8(5) . . ?
O1 C1 C2 113.3(4) . . ?
C2 C1 C6 121.8(5) . . ?
C2 C3 Cl4 119.7(4) . . ?
C2 C3 C4 118.4(5) . . ?
C4 C3 Cl4 121.9(4) . . ?
C6 C5 Cl2 118.4(4) . . ?
C4 C5 Cl2 121.1(4) . . ?
C4 C5 C6 120.5(4) . . ?
C12 C11 Cl6 119.3(4) . . ?
C10 C11 Cl6 120.7(4) . . ?
C10 C11 C12 120.0(5) . . ?
O4 C8 C7 113.8(4) . . ?
O4 C8 C9 125.2(5) . . ?
C9 C8 C7 121.0(5) . . ?
C8 C9 Cl8 119.7(4) . . ?
C8 C9 C10 117.9(5) . . ?
C10 C9 Cl8 122.3(4) . . ?
C1 C6 Cl1 120.6(4) . . ?
C1 C6 C5 117.6(5) . . ?
C5 C6 Cl1 121.8(4) . . ?
C11 C10 Cl7 121.1(4) . . ?
C11 C10 C9 120.7(5) . . ?
C9 C10 Cl7 118.1(5) . . ?
O2 C2 C1 113.1(4) . . ?
O2 C2 C3 126.0(5) . . ?
C1 C2 C3 120.9(4) . . ?
C3 C4 Cl3 119.0(5) . . ?
C5 C4 Cl3 120.2(4) . . ?
C5 C4 C3 120.8(5) . . ?
O5 C13 N1 109.9(4) . . ?
O5 C13 H13A 109.7 . . ?
O5 C13 H13B 109.7 . . ?
N1 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 C15 117.0(6) . . ?
N2 C14 N1 119.6(5) . . ?
N2 C14 C15 123.4(6) . . ?
N1 C18 H18 118.6 . . ?
C17 C18 N1 122.7(6) . . ?
C17 C18 H18 118.6 . . ?
C18 C17 H17 121.5 . . ?
C18 C17 C16 116.9(6) . . ?
C16 C17 H17 121.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(6) . . ?
C16 C15 H15 119.8 . . ?
C17 C16 H16 119.3 . . ?
C15 C16 C17 121.3(5) . . ?
C15 C16 H16 119.3 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
Cl5 C12 C11 Cl6 -1.9(7) . . . . ?
Cl5 C12 C11 C10 179.3(5) . . . . ?
Cl4 C3 C2 O2 -2.9(8) . . . . ?
Cl4 C3 C2 C1 178.4(4) . . . . ?
Cl4 C3 C4 Cl3 0.7(7) . . . . ?
Cl4 C3 C4 C5 179.5(4) . . . . ?
Cl8 C9 C10 Cl7 4.3(7) . . . . ?
Cl8 C9 C10 C11 -178.6(5) . . . . ?
Cl2 C5 C6 Cl1 0.7(7) . . . . ?
Cl2 C5 C6 C1 179.0(4) . . . . ?
Cl2 C5 C4 Cl3 0.8(7) . . . . ?
Cl2 C5 C4 C3 -177.9(4) . . . . ?
Si1 O5 C13 N1 -90.2(5) . . . . ?
Si1 O4 C8 C7 14.5(6) . . . . ?
Si1 O4 C8 C9 -164.0(5) . . . . ?
Si1 O2 C2 C1 8.5(6) . . . . ?
Si1 O2 C2 C3 -170.2(5) . . . . ?
Si1 O3 C7 C12 165.5(5) . . . . ?
Si1 O3 C7 C8 -13.5(5) . . . . ?
Si1 O1 C1 C6 166.0(5) . . . . ?
Si1 O1 C1 C2 -10.8(6) . . . . ?
Cl6 C11 C10 Cl7 -3.7(7) . . . . ?
Cl6 C11 C10 C9 179.2(5) . . . . ?
O5 Si1 O4 C8 84.4(4) . . . . ?
O5 Si1 O2 C2 91.7(4) . . . . ?
O5 Si1 O3 C7 -81.2(3) . . . . ?
O5 Si1 O1 C1 -90.3(4) . . . . ?
O4 Si1 O5 C13 -157.6(3) . . . . ?
O4 Si1 O2 C2 -88.4(6) . . . . ?
O4 Si1 O3 C7 18.2(3) . . . . ?
O4 Si1 O1 C1 171.3(4) . . . . ?
O4 C8 C9 Cl8 -1.6(8) . . . . ?
O4 C8 C9 C10 175.7(5) . . . . ?
O2 Si1 O5 C13 22.3(4) . . . . ?
O2 Si1 O4 C8 -95.5(6) . . . . ?
O2 Si1 O3 C7 176.5(3) . . . . ?
O2 Si1 O1 C1 13.0(4) . . . . ?
O3 Si1 O5 C13 -65.8(4) . . . . ?
O3 Si1 O4 C8 -18.4(4) . . . . ?
O3 Si1 O2 C2 -166.3(4) . . . . ?
O3 Si1 O1 C1 91.1(5) . . . . ?
O3 C7 C12 Cl5 3.4(8) . . . . ?
O3 C7 C12 C11 -175.6(5) . . . . ?
O3 C7 C8 O4 -0.6(7) . . . . ?
O3 C7 C8 C9 178.0(5) . . . . ?
O1 Si1 O5 C13 114.8(4) . . . . ?
O1 Si1 O4 C8 -172.5(4) . . . . ?
O1 Si1 O2 C2 -12.1(4) . . . . ?
O1 Si1 O3 C7 97.4(5) . . . . ?
O1 C1 C6 Cl1 -0.5(8) . . . . ?
O1 C1 C6 C5 -178.9(5) . . . . ?
O1 C1 C2 O2 1.5(7) . . . . ?
O1 C1 C2 C3 -179.7(5) . . . . ?
N1 C14 C15 C16 -6.2(9) . . . . ?
N1 C18 C17 C16 -2.0(10) . . . . ?
N2 C14 C15 C16 175.8(6) . . . . ?
C7 C12 C11 Cl6 177.0(4) . . . . ?
C7 C12 C11 C10 -1.8(8) . . . . ?
C7 C8 C9 Cl8 -179.9(4) . . . . ?
C7 C8 C9 C10 -2.7(9) . . . . ?
C12 C7 C8 O4 -179.6(5) . . . . ?
C12 C7 C8 C9 -1.1(9) . . . . ?
C12 C11 C10 Cl7 175.0(4) . . . . ?
C12 C11 C10 C9 -2.0(9) . . . . ?
C8 C7 C12 Cl5 -177.7(4) . . . . ?
C8 C7 C12 C11 3.4(8) . . . . ?
C8 C9 C10 Cl7 -172.9(4) . . . . ?
C8 C9 C10 C11 4.2(9) . . . . ?
C6 C1 C2 O2 -175.4(5) . . . . ?
C6 C1 C2 C3 3.4(9) . . . . ?
C6 C5 C4 Cl3 179.5(4) . . . . ?
C6 C5 C4 C3 0.8(9) . . . . ?
C2 C1 C6 Cl1 176.1(4) . . . . ?
C2 C1 C6 C5 -2.4(9) . . . . ?
C2 C3 C4 Cl3 -178.6(4) . . . . ?
C2 C3 C4 C5 0.1(9) . . . . ?
C4 C3 C2 O2 176.5(5) . . . . ?
C4 C3 C2 C1 -2.2(8) . . . . ?
C4 C5 C6 Cl1 -178.2(5) . . . . ?
C4 C5 C6 C1 0.2(9) . . . . ?
C13 N1 C14 N2 13.3(8) . . . . ?
C13 N1 C14 C15 -164.7(5) . . . . ?
C13 N1 C18 C17 169.1(6) . . . . ?
C14 N1 C13 O5 145.0(5) . . . . ?
C14 N1 C18 C17 -3.2(9) . . . . ?
C14 C15 C16 C17 1.3(10) . . . . ?
C18 N1 C13 O5 -27.3(7) . . . . ?
C18 N1 C14 N2 -174.8(5) . . . . ?
C18 N1 C14 C15 7.2(8) . . . . ?
C18 C17 C16 C15 2.9(10) . . . . ?
C20 N2 C14 N1 44.1(8) . . . . ?
C20 N2 C14 C15 -138.0(6) . . . . ?
C19 N2 C14 N1 -161.9(6) . . . . ?
C19 N2 C14 C15 16.0(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dhsb43_0ma
_database_code_depnum_ccdc_archive 'CCDC 2091083'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2020-12-21
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6208)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H22 Cl8 N O5 P Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C39 H26 Cl12 N O5 P Si'
_chemical_formula_weight         1073.07
_chemical_absolute_configuration ?
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   15.5399(11)
_cell_length_b                   16.4844(12)
_cell_length_c                   17.4224(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4463.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9188
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.852
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1500 before and 0.0824 after correction.
The Ratio of minimum to maximum transmission is 0.8770.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2160
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0954
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_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       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            239193
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.566
_diffrn_reflns_theta_min         2.147
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8-Venture Dual Source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                9665
_reflns_number_total             10295
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 
;
 Flack x determined using 4442 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.015(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         10295
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0269
_refine_ls_restrained_S_all      1.061
_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)+(0.0345P)²+1.2910P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0634
_refine_ls_wR_factor_ref         0.0654
_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:
 C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C01E(H01L,H01M), C01L(H01N,H01O)
2.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C014(H014),
 C015(H015), C017(H017), C018(H018), C019(H019), C01A(H01A), C01C(H01C),
 C01D(H01D), C01G(H01G), C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K)
2.d Idealised Me refined as rotating group:
 C01N(H01B,H01E,H01F)
;
_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
Cl01 Cl 0.74883(5) 0.86738(4) 0.37011(4) 0.02268(14) Uani 1 1 d . . . . .
Cl02 Cl 0.63600(5) 0.81288(4) 0.70978(4) 0.02418(15) Uani 1 1 d . . . . .
Cl03 Cl 0.64434(5) 1.00399(4) 0.45640(5) 0.02550(15) Uani 1 1 d . . . . .
Cl04 Cl 0.91889(5) 0.47339(4) 0.34555(4) 0.02466(15) Uani 1 1 d . . . . .
P005 P 0.51018(5) 0.55924(4) 0.42527(4) 0.01565(14) Uani 1 1 d . . . . .
Cl06 Cl 0.93428(5) 0.69558(5) 0.61427(5) 0.02888(16) Uani 1 1 d . . . . .
Cl07 Cl 0.59262(5) 0.97813(4) 0.62819(5) 0.02709(16) Uani 1 1 d . . . . .
Cl08 Cl 0.85122(6) 0.42984(5) 0.69721(4) 0.03190(18) Uani 1 1 d . . . . .
Cl09 Cl 1.00365(5) 0.32622(4) 0.43325(5) 0.02883(16) Uani 1 1 d . . . . .
Si0A Si 0.74488(5) 0.62654(4) 0.52070(4) 0.01418(15) Uani 1 1 d . . . . .
Cl0B Cl 0.35787(6) 0.73922(5) 0.23064(5) 0.03635(19) Uani 1 1 d . . . . .
Cl0C Cl 0.87343(6) 0.73231(6) 0.76961(5) 0.0375(2) Uani 1 1 d . . . . .
Cl0D Cl 0.97290(7) 0.30635(5) 0.61000(5) 0.0412(2) Uani 1 1 d . . . . .
Cl0E Cl 0.23738(6) 0.87468(6) 0.23236(6) 0.0468(2) Uani 1 1 d . . . . .
O00F O 0.76090(13) 0.71274(12) 0.46513(11) 0.0168(4) Uani 1 1 d . . . . .
O00G O 0.78366(13) 0.56100(12) 0.58986(11) 0.0177(4) Uani 1 1 d . . . . .
O00H O 0.71313(13) 0.68894(11) 0.59665(11) 0.0162(4) Uani 1 1 d . . . . .
O00I O 0.81040(12) 0.57832(11) 0.45294(11) 0.0167(4) Uani 1 1 d . . . . .
O00J O 0.64761(12) 0.59306(12) 0.49824(11) 0.0176(4) Uani 1 1 d . . . . .
N00K N 0.56174(16) 0.67787(15) 0.33606(14) 0.0211(5) Uani 1 1 d . . . . .
C00L C 0.50885(17) 0.66436(17) 0.39605(16) 0.0168(5) Uani 1 1 d . . . . .
C00M C 0.69638(18) 0.76473(17) 0.57242(16) 0.0167(5) Uani 1 1 d . . . . .
C00N C 0.65277(18) 0.45392(17) 0.44910(17) 0.0179(5) Uani 1 1 d . . . . .
C00O C 0.72278(17) 0.77805(17) 0.49657(16) 0.0172(5) Uani 1 1 d . . . . .
C00P C 0.83560(18) 0.50294(17) 0.56053(17) 0.0183(6) Uani 1 1 d . . . . .
C00Q C 0.62693(17) 0.54059(17) 0.43639(16) 0.0162(5) Uani 1 1 d . . . . .
H00Q H 0.656839 0.560824 0.389310 0.019 Uiso 1 1 calc R U . . .
C00R C 0.87245(19) 0.43941(19) 0.60029(17) 0.0217(6) Uani 1 1 d . . . . .
C00S C 0.64256(18) 0.90099(18) 0.57809(17) 0.0190(6) Uani 1 1 d . . . . .
C00T C 0.46350(18) 0.72438(18) 0.43452(17) 0.0203(6) Uani 1 1 d . . . . .
H00T H 0.424858 0.711553 0.474985 0.024 Uiso 1 1 calc R U . . .
C00U C 0.65945(18) 0.82683(17) 0.61412(17) 0.0184(5) Uani 1 1 d . . . . .
C00V C 0.94025(19) 0.39465(18) 0.48243(18) 0.0219(6) Uani 1 1 d . . . . .
C00W C 0.85119(17) 0.51317(17) 0.48213(17) 0.0174(6) Uani 1 1 d . . . . .
C00X C 0.41937(19) 0.53026(19) 0.29175(17) 0.0212(6) Uani 1 1 d . . . . .
H00X H 0.420171 0.587319 0.284137 0.025 Uiso 1 1 calc R U . . .
C00Y C 0.37810(19) 0.49926(18) 0.51549(18) 0.0211(6) Uani 1 1 d . . . . .
H00Y H 0.360696 0.470031 0.471130 0.025 Uiso 1 1 calc R U . . .
C00Z C 0.66686(18) 0.91334(17) 0.50186(17) 0.0191(6) Uani 1 1 d . . . . .
C010 C 0.53215(19) 0.81919(18) 0.35088(19) 0.0239(6) Uani 1 1 d . . . . .
H010 H 0.542800 0.873250 0.334555 0.029 Uiso 1 1 calc R U . . .
C011 C 0.46364(18) 0.49573(17) 0.35343(17) 0.0188(5) Uani 1 1 d . . . . .
C012 C 0.5720(2) 0.75431(19) 0.31408(18) 0.0225(6) Uani 1 1 d . . . . .
H012 H 0.608165 0.765268 0.271350 0.027 Uiso 1 1 calc R U . . .
C013 C 0.71000(18) 0.85200(17) 0.46148(17) 0.0182(5) Uani 1 1 d . . . . .
C014 C 0.47736(19) 0.59043(19) 0.57927(17) 0.0214(6) Uani 1 1 d . . . . .
H014 H 0.527914 0.622830 0.578580 0.026 Uiso 1 1 calc R U . . .
C015 C 0.69836(19) 0.41279(19) 0.39253(18) 0.0233(6) Uani 1 1 d . . . . .
H015 H 0.709338 0.438454 0.344700 0.028 Uiso 1 1 calc R U . . .
C016 C 0.45211(19) 0.54775(18) 0.51341(17) 0.0186(5) Uani 1 1 d . . . . .
C017 C 0.46440(19) 0.41149(18) 0.36343(17) 0.0222(6) Uani 1 1 d . . . . .
H017 H 0.495597 0.387921 0.404678 0.027 Uiso 1 1 calc R U . . .
C018 C 0.3302(2) 0.4941(2) 0.58274(19) 0.0258(6) Uani 1 1 d . . . . .
H018 H 0.280284 0.460863 0.584442 0.031 Uiso 1 1 calc R U . . .
C019 C 0.7279(2) 0.3345(2) 0.4054(2) 0.0289(7) Uani 1 1 d . . . . .
H019 H 0.759648 0.307598 0.366354 0.035 Uiso 1 1 calc R U . . .
C01A C 0.3741(2) 0.48035(19) 0.24155(18) 0.0243(6) Uani 1 1 d . . . . .
H01A H 0.343596 0.503508 0.199675 0.029 Uiso 1 1 calc R U . . .
C01B C 0.90310(19) 0.45976(17) 0.44277(16) 0.0187(6) Uani 1 1 d . . . . .
C01C C 0.4770(2) 0.80412(18) 0.41134(18) 0.0238(6) Uani 1 1 d . . . . .
H01C H 0.448668 0.847569 0.436740 0.029 Uiso 1 1 calc R U . . .
C01D C 0.4280(2) 0.5850(2) 0.64553(18) 0.0247(6) Uani 1 1 d . . . . .
H01D H 0.444526 0.614462 0.690046 0.030 Uiso 1 1 calc R U . . .
C01E C 0.9026(2) 0.6553(2) 0.70445(19) 0.0287(7) Uani 1 1 d . . . . .
H01L H 0.853169 0.618197 0.696980 0.034 Uiso 1 1 calc R U . . .
H01M H 0.950673 0.623318 0.726286 0.034 Uiso 1 1 calc R U . . .
C01F C 0.9250(2) 0.38502(19) 0.56083(19) 0.0246(6) Uani 1 1 d . . . . .
C01G C 0.6363(2) 0.41466(19) 0.51860(18) 0.0249(6) Uani 1 1 d . . . . .
H01G H 0.605036 0.441567 0.557960 0.030 Uiso 1 1 calc R U . . .
C01H C 0.4192(2) 0.36268(19) 0.31254(19) 0.0255(7) Uani 1 1 d . . . . .
H01H H 0.419575 0.305443 0.318863 0.031 Uiso 1 1 calc R U . . .
C01I C 0.6658(2) 0.3360(2) 0.5298(2) 0.0335(8) Uani 1 1 d . . . . .
H01I H 0.653936 0.309488 0.577041 0.040 Uiso 1 1 calc R U . . .
C01J C 0.3550(2) 0.5371(2) 0.64712(19) 0.0266(7) Uani 1 1 d . . . . .
H01J H 0.321749 0.533773 0.692739 0.032 Uiso 1 1 calc R U . . .
C01K C 0.3733(2) 0.3973(2) 0.25228(18) 0.0268(7) Uani 1 1 d . . . . .
H01K H 0.341225 0.363769 0.218401 0.032 Uiso 1 1 calc R U . . .
C01L C 0.3210(3) 0.8253(2) 0.2810(2) 0.0361(8) Uani 1 1 d . . . . .
H01N H 0.300555 0.808521 0.332442 0.043 Uiso 1 1 calc R U . . .
H01O H 0.369445 0.863602 0.288254 0.043 Uiso 1 1 calc R U . . .
C01M C 0.7122(2) 0.2951(2) 0.4738(2) 0.0324(8) Uani 1 1 d . . . . .
C01N C 0.7471(3) 0.2108(2) 0.4884(3) 0.0513(11) Uani 1 1 d . . . . .
H01B H 0.744724 0.179084 0.440893 0.077 Uiso 1 1 calc R U . . .
H01E H 0.712310 0.184032 0.527953 0.077 Uiso 1 1 calc R U . . .
H01F H 0.806899 0.214584 0.505960 0.077 Uiso 1 1 calc R U . . .


_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
Cl01 C013 1.721(3) . ?
Cl02 C00U 1.721(3) . ?
Cl03 C00Z 1.727(3) . ?
Cl04 C01B 1.726(3) . ?
P005 C00L 1.806(3) . ?
P005 C00Q 1.850(3) . ?
P005 C011 1.785(3) . ?
P005 C016 1.791(3) . ?
Cl06 C01E 1.776(3) . ?
Cl07 C00S 1.727(3) . ?
Cl08 C00R 1.728(3) . ?
Cl09 C00V 1.725(3) . ?
Si0A O00F 1.737(2) . ?
Si0A O00G 1.727(2) . ?
Si0A O00H 1.747(2) . ?
Si0A O00I 1.750(2) . ?
Si0A O00J 1.656(2) . ?
Cl0B C01L 1.764(4) . ?
Cl0C C01E 1.763(4) . ?
Cl0D C01F 1.723(3) . ?
Cl0E C01L 1.752(4) . ?
O00F C00O 1.345(3) . ?
O00G C00P 1.352(3) . ?
O00H C00M 1.344(3) . ?
O00I C00W 1.347(3) . ?
O00J C00Q 1.419(3) . ?
N00K C00L 1.348(4) . ?
N00K C012 1.327(4) . ?
C00L C00T 1.387(4) . ?
C00M C00O 1.401(4) . ?
C00M C00U 1.380(4) . ?
C00N C00Q 1.500(4) . ?
C00N C015 1.390(4) . ?
C00N C01G 1.397(4) . ?
C00O C013 1.378(4) . ?
C00P C00R 1.380(4) . ?
C00P C00W 1.397(4) . ?
C00Q H00Q 1.0000 . ?
C00R C01F 1.395(4) . ?
C00S C00U 1.399(4) . ?
C00S C00Z 1.396(4) . ?
C00T H00T 0.9500 . ?
C00T C01C 1.391(4) . ?
C00V C01B 1.401(4) . ?
C00V C01F 1.395(5) . ?
C00W C01B 1.377(4) . ?
C00X H00X 0.9500 . ?
C00X C011 1.397(4) . ?
C00X C01A 1.392(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C016 1.401(4) . ?
C00Y C018 1.391(4) . ?
C00Z C013 1.403(4) . ?
C010 H010 0.9500 . ?
C010 C012 1.392(4) . ?
C010 C01C 1.381(5) . ?
C011 C017 1.400(4) . ?
C012 H012 0.9500 . ?
C014 H014 0.9500 . ?
C014 C016 1.402(4) . ?
C014 C01D 1.389(4) . ?
C015 H015 0.9500 . ?
C015 C019 1.388(5) . ?
C017 H017 0.9500 . ?
C017 C01H 1.388(4) . ?
C018 H018 0.9500 . ?
C018 C01J 1.382(5) . ?
C019 H019 0.9500 . ?
C019 C01M 1.379(5) . ?
C01A H01A 0.9500 . ?
C01A C01K 1.381(5) . ?
C01C H01C 0.9500 . ?
C01D H01D 0.9500 . ?
C01D C01J 1.382(5) . ?
C01E H01L 0.9900 . ?
C01E H01M 0.9900 . ?
C01G H01G 0.9500 . ?
C01G C01I 1.389(5) . ?
C01H H01H 0.9500 . ?
C01H C01K 1.392(5) . ?
C01I H01I 0.9500 . ?
C01I C01M 1.387(5) . ?
C01J H01J 0.9500 . ?
C01K H01K 0.9500 . ?
C01L H01N 0.9900 . ?
C01L H01O 0.9900 . ?
C01M C01N 1.515(5) . ?
C01N H01B 0.9800 . ?
C01N H01E 0.9800 . ?
C01N H01F 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
C00L P005 C00Q 101.55(13) . . ?
C011 P005 C00L 111.13(13) . . ?
C011 P005 C00Q 111.92(13) . . ?
C011 P005 C016 109.57(14) . . ?
C016 P005 C00L 109.71(13) . . ?
C016 P005 C00Q 112.75(13) . . ?
O00F Si0A O00H 88.91(9) . . ?
O00F Si0A O00I 84.96(9) . . ?
O00G Si0A O00F 148.27(11) . . ?
O00G Si0A O00H 86.47(10) . . ?
O00G Si0A O00I 89.05(10) . . ?
O00H Si0A O00I 160.51(10) . . ?
O00J Si0A O00F 105.77(10) . . ?
O00J Si0A O00G 105.95(10) . . ?
O00J Si0A O00H 96.74(10) . . ?
O00J Si0A O00I 102.72(10) . . ?
C00O O00F Si0A 111.37(17) . . ?
C00P O00G Si0A 112.80(17) . . ?
C00M O00H Si0A 111.35(17) . . ?
C00W O00I Si0A 112.42(18) . . ?
C00Q O00J Si0A 126.12(17) . . ?
C012 N00K C00L 117.0(3) . . ?
N00K C00L P005 111.7(2) . . ?
N00K C00L C00T 124.5(3) . . ?
C00T C00L P005 123.6(2) . . ?
O00H C00M C00O 112.7(2) . . ?
O00H C00M C00U 127.2(3) . . ?
C00U C00M C00O 120.1(3) . . ?
C015 C00N C00Q 119.7(3) . . ?
C015 C00N C01G 118.8(3) . . ?
C01G C00N C00Q 121.3(3) . . ?
O00F C00O C00M 112.8(2) . . ?
O00F C00O C013 126.2(3) . . ?
C013 C00O C00M 121.0(3) . . ?
O00G C00P C00R 126.5(3) . . ?
O00G C00P C00W 112.8(2) . . ?
C00R C00P C00W 120.7(3) . . ?
P005 C00Q H00Q 108.3 . . ?
O00J C00Q P005 101.55(17) . . ?
O00J C00Q C00N 114.1(2) . . ?
O00J C00Q H00Q 108.3 . . ?
C00N C00Q P005 115.86(19) . . ?
C00N C00Q H00Q 108.3 . . ?
C00P C00R Cl08 118.7(2) . . ?
C00P C00R C01F 118.9(3) . . ?
C01F C00R Cl08 122.3(2) . . ?
C00U C00S Cl07 120.1(2) . . ?
C00Z C00S Cl07 119.7(2) . . ?
C00Z C00S C00U 120.2(3) . . ?
C00L C00T H00T 121.4 . . ?
C00L C00T C01C 117.2(3) . . ?
C01C C00T H00T 121.4 . . ?
C00M C00U Cl02 119.9(2) . . ?
C00M C00U C00S 119.3(3) . . ?
C00S C00U Cl02 120.8(2) . . ?
C01B C00V Cl09 119.4(2) . . ?
C01F C00V Cl09 120.6(2) . . ?
C01F C00V C01B 120.0(3) . . ?
O00I C00W C00P 112.6(3) . . ?
O00I C00W C01B 126.7(3) . . ?
C01B C00W C00P 120.7(3) . . ?
C011 C00X H00X 120.3 . . ?
C01A C00X H00X 120.3 . . ?
C01A C00X C011 119.4(3) . . ?
C016 C00Y H00Y 120.1 . . ?
C018 C00Y H00Y 120.1 . . ?
C018 C00Y C016 119.7(3) . . ?
C00S C00Z Cl03 120.5(2) . . ?
C00S C00Z C013 120.1(3) . . ?
C013 C00Z Cl03 119.4(2) . . ?
C012 C010 H010 120.3 . . ?
C01C C010 H010 120.3 . . ?
C01C C010 C012 119.3(3) . . ?
C00X C011 P005 120.0(2) . . ?
C00X C011 C017 120.3(3) . . ?
C017 C011 P005 119.4(2) . . ?
N00K C012 C010 122.9(3) . . ?
N00K C012 H012 118.6 . . ?
C010 C012 H012 118.6 . . ?
C00O C013 Cl01 119.4(2) . . ?
C00O C013 C00Z 118.9(3) . . ?
C00Z C013 Cl01 121.7(2) . . ?
C016 C014 H014 120.2 . . ?
C01D C014 H014 120.2 . . ?
C01D C014 C016 119.6(3) . . ?
C00N C015 H015 119.7 . . ?
C019 C015 C00N 120.5(3) . . ?
C019 C015 H015 119.7 . . ?
C00Y C016 P005 119.7(2) . . ?
C00Y C016 C014 119.7(3) . . ?
C014 C016 P005 120.5(2) . . ?
C011 C017 H017 120.3 . . ?
C01H C017 C011 119.4(3) . . ?
C01H C017 H017 120.3 . . ?
C00Y C018 H018 119.9 . . ?
C01J C018 C00Y 120.2(3) . . ?
C01J C018 H018 119.9 . . ?
C015 C019 H019 119.4 . . ?
C01M C019 C015 121.2(3) . . ?
C01M C019 H019 119.4 . . ?
C00X C01A H01A 119.8 . . ?
C01K C01A C00X 120.4(3) . . ?
C01K C01A H01A 119.8 . . ?
C00V C01B Cl04 121.7(2) . . ?
C00W C01B Cl04 119.3(2) . . ?
C00W C01B C00V 119.1(3) . . ?
C00T C01C H01C 120.5 . . ?
C010 C01C C00T 119.0(3) . . ?
C010 C01C H01C 120.5 . . ?
C014 C01D H01D 119.8 . . ?
C01J C01D C014 120.4(3) . . ?
C01J C01D H01D 119.8 . . ?
Cl06 C01E H01L 109.3 . . ?
Cl06 C01E H01M 109.3 . . ?
Cl0C C01E Cl06 111.80(19) . . ?
Cl0C C01E H01L 109.3 . . ?
Cl0C C01E H01M 109.3 . . ?
H01L C01E H01M 107.9 . . ?
C00R C01F Cl0D 119.5(3) . . ?
C00R C01F C00V 120.6(3) . . ?
C00V C01F Cl0D 120.0(2) . . ?
C00N C01G H01G 120.2 . . ?
C01I C01G C00N 119.6(3) . . ?
C01I C01G H01G 120.2 . . ?
C017 C01H H01H 119.9 . . ?
C017 C01H C01K 120.2(3) . . ?
C01K C01H H01H 119.9 . . ?
C01G C01I H01I 119.1 . . ?
C01M C01I C01G 121.7(3) . . ?
C01M C01I H01I 119.1 . . ?
C018 C01J H01J 119.8 . . ?
C01D C01J C018 120.4(3) . . ?
C01D C01J H01J 119.8 . . ?
C01A C01K C01H 120.3(3) . . ?
C01A C01K H01K 119.9 . . ?
C01H C01K H01K 119.9 . . ?
Cl0B C01L H01N 109.2 . . ?
Cl0B C01L H01O 109.2 . . ?
Cl0E C01L Cl0B 111.9(2) . . ?
Cl0E C01L H01N 109.2 . . ?
Cl0E C01L H01O 109.2 . . ?
H01N C01L H01O 107.9 . . ?
C019 C01M C01I 118.1(3) . . ?
C019 C01M C01N 120.9(4) . . ?
C01I C01M C01N 120.9(4) . . ?
C01M C01N H01B 109.5 . . ?
C01M C01N H01E 109.5 . . ?
C01M C01N H01F 109.5 . . ?
H01B C01N H01E 109.5 . . ?
H01B C01N H01F 109.5 . . ?
H01E C01N H01F 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
Cl03 C00Z C013 Cl01 5.3(3) . . . . ?
Cl03 C00Z C013 C00O -175.9(2) . . . . ?
P005 C00L C00T C01C 172.1(2) . . . . ?
P005 C011 C017 C01H 172.2(2) . . . . ?
Cl07 C00S C00U Cl02 -3.3(4) . . . . ?
Cl07 C00S C00U C00M 177.5(2) . . . . ?
Cl07 C00S C00Z Cl03 -2.0(4) . . . . ?
Cl07 C00S C00Z C013 177.9(2) . . . . ?
Cl08 C00R C01F Cl0D -1.4(4) . . . . ?
Cl08 C00R C01F C00V 179.7(2) . . . . ?
Cl09 C00V C01B Cl04 0.1(4) . . . . ?
Cl09 C00V C01B C00W 178.7(2) . . . . ?
Cl09 C00V C01F Cl0D 2.3(4) . . . . ?
Cl09 C00V C01F C00R -178.7(2) . . . . ?
Si0A O00F C00O C00M 12.8(3) . . . . ?
Si0A O00F C00O C013 -167.9(2) . . . . ?
Si0A O00G C00P C00R -176.2(3) . . . . ?
Si0A O00G C00P C00W 4.7(3) . . . . ?
Si0A O00H C00M C00O -10.5(3) . . . . ?
Si0A O00H C00M C00U 170.9(2) . . . . ?
Si0A O00I C00W C00P -3.8(3) . . . . ?
Si0A O00I C00W C01B 175.9(2) . . . . ?
Si0A O00J C00Q P005 -160.54(14) . . . . ?
Si0A O00J C00Q C00N 74.1(3) . . . . ?
O00F Si0A O00G C00P -84.5(3) . . . . ?
O00F Si0A O00H C00M 14.75(19) . . . . ?
O00F Si0A O00I C00W 154.14(19) . . . . ?
O00F Si0A O00J C00Q 86.1(2) . . . . ?
O00F C00O C013 Cl01 -2.8(4) . . . . ?
O00F C00O C013 C00Z 178.3(3) . . . . ?
O00G Si0A O00F C00O -97.1(2) . . . . ?
O00G Si0A O00H C00M 163.34(19) . . . . ?
O00G Si0A O00I C00W 5.34(19) . . . . ?
O00G Si0A O00J C00Q -94.8(2) . . . . ?
O00G C00P C00R Cl08 0.7(4) . . . . ?
O00G C00P C00R C01F -179.6(3) . . . . ?
O00G C00P C00W O00I -0.5(3) . . . . ?
O00G C00P C00W C01B 179.7(2) . . . . ?
O00H Si0A O00F C00O -15.56(19) . . . . ?
O00H Si0A O00G C00P -166.7(2) . . . . ?
O00H Si0A O00I C00W 82.0(3) . . . . ?
O00H Si0A O00J C00Q 176.9(2) . . . . ?
O00H C00M C00O O00F -1.4(3) . . . . ?
O00H C00M C00O C013 179.2(2) . . . . ?
O00H C00M C00U Cl02 4.2(4) . . . . ?
O00H C00M C00U C00S -176.6(3) . . . . ?
O00I Si0A O00F C00O -177.04(19) . . . . ?
O00I Si0A O00G C00P -5.6(2) . . . . ?
O00I Si0A O00H C00M 86.3(3) . . . . ?
O00I Si0A O00J C00Q -2.2(2) . . . . ?
O00I C00W C01B Cl04 -1.1(4) . . . . ?
O00I C00W C01B C00V -179.7(3) . . . . ?
O00J Si0A O00F C00O 81.14(19) . . . . ?
O00J Si0A O00G C00P 97.3(2) . . . . ?
O00J Si0A O00H C00M -91.00(19) . . . . ?
O00J Si0A O00I C00W -100.80(19) . . . . ?
N00K C00L C00T C01C -3.0(4) . . . . ?
C00L P005 C00Q O00J 64.82(19) . . . . ?
C00L P005 C00Q C00N -171.0(2) . . . . ?
C00L P005 C011 C00X -10.8(3) . . . . ?
C00L P005 C011 C017 175.5(2) . . . . ?
C00L P005 C016 C00Y 117.5(2) . . . . ?
C00L P005 C016 C014 -58.9(3) . . . . ?
C00L N00K C012 C010 1.1(5) . . . . ?
C00L C00T C01C C010 1.7(4) . . . . ?
C00M C00O C013 Cl01 176.4(2) . . . . ?
C00M C00O C013 C00Z -2.5(4) . . . . ?
C00N C015 C019 C01M 0.8(5) . . . . ?
C00N C01G C01I C01M 0.5(5) . . . . ?
C00O C00M C00U Cl02 -174.2(2) . . . . ?
C00O C00M C00U C00S 5.0(4) . . . . ?
C00P C00R C01F Cl0D 179.0(2) . . . . ?
C00P C00R C01F C00V 0.0(5) . . . . ?
C00P C00W C01B Cl04 178.7(2) . . . . ?
C00P C00W C01B C00V 0.0(4) . . . . ?
C00Q P005 C00L N00K 51.8(2) . . . . ?
C00Q P005 C00L C00T -123.9(3) . . . . ?
C00Q P005 C011 C00X -123.6(2) . . . . ?
C00Q P005 C011 C017 62.8(3) . . . . ?
C00Q P005 C016 C00Y -130.1(2) . . . . ?
C00Q P005 C016 C014 53.5(3) . . . . ?
C00Q C00N C015 C019 175.5(3) . . . . ?
C00Q C00N C01G C01I -176.1(3) . . . . ?
C00R C00P C00W O00I -179.7(3) . . . . ?
C00R C00P C00W C01B 0.5(4) . . . . ?
C00S C00Z C013 Cl01 -174.7(2) . . . . ?
C00S C00Z C013 C00O 4.2(4) . . . . ?
C00U C00M C00O O00F 177.2(2) . . . . ?
C00U C00M C00O C013 -2.1(4) . . . . ?
C00U C00S C00Z Cl03 178.7(2) . . . . ?
C00U C00S C00Z C013 -1.3(4) . . . . ?
C00W C00P C00R Cl08 179.8(2) . . . . ?
C00W C00P C00R C01F -0.5(5) . . . . ?
C00X C011 C017 C01H -1.5(4) . . . . ?
C00X C01A C01K C01H -1.3(5) . . . . ?
C00Y C018 C01J C01D -0.6(5) . . . . ?
C00Z C00S C00U Cl02 175.9(2) . . . . ?
C00Z C00S C00U C00M -3.3(4) . . . . ?
C011 P005 C00L N00K -67.4(2) . . . . ?
C011 P005 C00L C00T 116.9(3) . . . . ?
C011 P005 C00Q O00J -176.57(17) . . . . ?
C011 P005 C00Q C00N -52.4(2) . . . . ?
C011 P005 C016 C00Y -4.7(3) . . . . ?
C011 P005 C016 C014 178.8(2) . . . . ?
C011 C00X C01A C01K -0.4(5) . . . . ?
C011 C017 C01H C01K -0.2(5) . . . . ?
C012 N00K C00L P005 -174.0(2) . . . . ?
C012 N00K C00L C00T 1.6(4) . . . . ?
C012 C010 C01C C00T 0.8(5) . . . . ?
C014 C01D C01J C018 -0.1(5) . . . . ?
C015 C00N C00Q P005 111.8(3) . . . . ?
C015 C00N C00Q O00J -130.8(3) . . . . ?
C015 C00N C01G C01I 0.2(5) . . . . ?
C015 C019 C01M C01I -0.1(5) . . . . ?
C015 C019 C01M C01N -178.0(3) . . . . ?
C016 P005 C00L N00K 171.3(2) . . . . ?
C016 P005 C00L C00T -4.4(3) . . . . ?
C016 P005 C00Q O00J -52.5(2) . . . . ?
C016 P005 C00Q C00N 71.7(2) . . . . ?
C016 P005 C011 C00X 110.6(2) . . . . ?
C016 P005 C011 C017 -63.1(3) . . . . ?
C016 C00Y C018 C01J 0.6(5) . . . . ?
C016 C014 C01D C01J 0.9(5) . . . . ?
C017 C01H C01K C01A 1.6(5) . . . . ?
C018 C00Y C016 P005 -176.3(2) . . . . ?
C018 C00Y C016 C014 0.2(4) . . . . ?
C01A C00X C011 P005 -171.8(2) . . . . ?
C01A C00X C011 C017 1.8(4) . . . . ?
C01B C00V C01F Cl0D -178.4(2) . . . . ?
C01B C00V C01F C00R 0.5(5) . . . . ?
C01C C010 C012 N00K -2.3(5) . . . . ?
C01D C014 C016 P005 175.6(2) . . . . ?
C01D C014 C016 C00Y -0.9(4) . . . . ?
C01F C00V C01B Cl04 -179.1(2) . . . . ?
C01F C00V C01B C00W -0.5(4) . . . . ?
C01G C00N C00Q P005 -71.9(3) . . . . ?
C01G C00N C00Q O00J 45.5(4) . . . . ?
C01G C00N C015 C019 -0.9(4) . . . . ?
C01G C01I C01M C019 -0.6(5) . . . . ?
C01G C01I C01M C01N 177.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dh416_0m
_database_code_depnum_ccdc_archive 'CCDC 2091071'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H16 Cl8 N O4 P Si, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H20 Cl12 N O4 P Si'
_chemical_formula_weight         966.95
_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 0.0033 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'
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'
P P 0.1023 0.0942 '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                   8.7056(5)
_cell_length_b                   11.1906(6)
_cell_length_c                   20.7094(10)
_cell_angle_alpha                77.511(2)
_cell_angle_beta                 89.089(2)
_cell_angle_gamma                75.072(2)
_cell_volume                     1901.61(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.04
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8819.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 3.00 -4.00 0.1570
-2.00 -1.00 -6.00 0.1430
2.00 1.00 5.00 0.0190
-6.00 3.00 -5.00 0.1940
4.00 -2.00 5.00 0.0350
-5.00 -6.00 -4.00 0.1110
0.00 2.00 -5.00 0.1600
0.00 -1.00 -5.00 0.0850
0.00 1.00 5.00 0.0370

_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            36496
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.059
_diffrn_reflns_theta_min         1.972
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII C14 detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\ms 3.0'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9439
_reflns_number_total             10828
_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       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         10828
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.028
_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)+(0.0230P)²+1.3546P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0692
_refine_ls_wR_factor_ref         0.0730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C20(H20), C21(H21), C16(H16), C14(H14), C15(H15), C24(H24),
 C22(H22), C26(H26), C23(H23), C30(H30), C27(H27), C28(H28), C29(H29)
;
_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
Cl4 Cl 0.90266(4) -0.05167(3) 0.89568(2) 0.01890(8) Uani 1 1 d . . . . .
Cl8 Cl 0.23533(5) 0.62856(3) 0.58147(2) 0.01962(8) Uani 1 1 d . . . . .
Cl1 Cl 0.16844(4) 0.11978(4) 0.83499(2) 0.02133(8) Uani 1 1 d . . . . .
Cl5 Cl 0.62138(5) 0.09559(4) 0.54331(2) 0.02247(8) Uani 1 1 d . . . . .
P1 P 0.55398(5) 0.43242(4) 0.80424(2) 0.01284(7) Uani 1 1 d . . . . .
Cl7 Cl 0.18136(5) 0.54260(4) 0.45054(2) 0.02401(9) Uani 1 1 d . . . . .
Cl6 Cl 0.37596(5) 0.27640(4) 0.43040(2) 0.02557(9) Uani 1 1 d . . . . .
Cl3 Cl 0.67957(5) -0.19515(4) 0.98522(2) 0.02623(9) Uani 1 1 d . . . . .
Cl2 Cl 0.31181(5) -0.10955(4) 0.95422(2) 0.02751(9) Uani 1 1 d . . . . .
Si1 Si 0.58887(5) 0.28375(4) 0.73052(2) 0.01180(8) Uani 1 1 d . . . . .
Cl9 Cl 0.93708(6) -0.17139(4) 0.64310(3) 0.03465(11) Uani 1 1 d . . . . .
Cl12 Cl 0.75760(6) 0.02298(5) 0.30580(3) 0.03612(11) Uani 1 1 d . . . . .
Cl10 Cl 0.66849(7) -0.12736(5) 0.72789(3) 0.04503(14) Uani 1 1 d . . . . .
Cl11 Cl 0.87088(10) -0.10534(6) 0.44072(3) 0.05637(18) Uani 1 1 d . . . . .
O4 O 0.46555(13) 0.41964(10) 0.67959(5) 0.0134(2) Uani 1 1 d . . . . .
O1 O 0.42500(13) 0.22878(10) 0.76187(5) 0.0141(2) Uani 1 1 d . . . . .
O2 O 0.71732(12) 0.15691(9) 0.78488(5) 0.01292(19) Uani 1 1 d . . . . .
O3 O 0.62158(12) 0.20960(10) 0.66382(5) 0.0135(2) Uani 1 1 d . . . . .
N1 N 0.78038(15) 0.35022(11) 0.71233(6) 0.0125(2) Uani 1 1 d . . . . .
C1 C 0.46997(18) 0.13014(14) 0.81374(7) 0.0138(3) Uani 1 1 d . . . . .
C7 C 0.52619(17) 0.27914(14) 0.61093(7) 0.0134(3) Uani 1 1 d . . . . .
C19 C 0.67330(18) 0.39738(14) 0.88044(7) 0.0152(3) Uani 1 1 d . . . . .
C2 C 0.63447(18) 0.09013(14) 0.82742(7) 0.0135(3) Uani 1 1 d . . . . .
C8 C 0.43905(17) 0.39797(14) 0.61958(7) 0.0129(3) Uani 1 1 d . . . . .
C3 C 0.69947(18) -0.00818(14) 0.88013(7) 0.0152(3) Uani 1 1 d . . . . .
C17 C 0.91235(18) 0.27545(14) 0.69217(7) 0.0150(3) Uani 1 1 d . . . . .
H17 H 0.906998 0.196835 0.683217 0.018 Uiso 1 1 calc R U . . .
C20 C 0.80459(18) 0.29237(14) 0.89311(7) 0.0163(3) Uani 1 1 d . . . . .
H20 H 0.826401 0.236776 0.863404 0.020 Uiso 1 1 calc R U . . .
C5 C 0.43586(19) -0.03263(15) 0.90584(8) 0.0181(3) Uani 1 1 d . . . . .
C9 C 0.33625(18) 0.48090(14) 0.56982(7) 0.0150(3) Uani 1 1 d . . . . .
C13 C 0.78706(18) 0.46416(14) 0.72316(7) 0.0139(3) Uani 1 1 d . . . . .
C4 C 0.59879(19) -0.07081(15) 0.91955(8) 0.0180(3) Uani 1 1 d . . . . .
C18 C 0.64005(18) 0.54383(14) 0.74723(7) 0.0151(3) Uani 1 1 d . . . . .
H18A H 0.564166 0.591534 0.709720 0.018 Uiso 1 1 calc R U . . .
H18B H 0.667797 0.604882 0.770182 0.018 Uiso 1 1 calc R U . . .
C11 C 0.40274(19) 0.32432(16) 0.50237(7) 0.0179(3) Uani 1 1 d . . . . .
C21 C 0.90391(19) 0.26833(15) 0.94888(7) 0.0183(3) Uani 1 1 d . . . . .
H21 H 0.993099 0.196425 0.957336 0.022 Uiso 1 1 calc R U . . .
C16 C 1.05441(19) 0.30927(15) 0.68416(7) 0.0174(3) Uani 1 1 d . . . . .
H16 H 1.145338 0.254452 0.670386 0.021 Uiso 1 1 calc R U . . .
C12 C 0.50986(19) 0.24221(14) 0.55250(7) 0.0160(3) Uani 1 1 d . . . . .
C14 C 0.92643(19) 0.50292(15) 0.71514(7) 0.0169(3) Uani 1 1 d . . . . .
H14 H 0.928650 0.583410 0.722445 0.020 Uiso 1 1 calc R U . . .
C15 C 1.06213(19) 0.42467(15) 0.69655(7) 0.0184(3) Uani 1 1 d . . . . .
H15 H 1.158980 0.449397 0.692324 0.022 Uiso 1 1 calc R U . . .
C6 C 0.37015(18) 0.06927(15) 0.85279(7) 0.0159(3) Uani 1 1 d . . . . .
C25 C 0.35582(18) 0.51736(15) 0.81936(7) 0.0158(3) Uani 1 1 d . . . . .
C24 C 0.6413(2) 0.47874(16) 0.92440(8) 0.0217(3) Uani 1 1 d . . . . .
H24 H 0.551883 0.550460 0.916250 0.026 Uiso 1 1 calc R U . . .
C10 C 0.31603(19) 0.44249(15) 0.51098(7) 0.0174(3) Uani 1 1 d . . . . .
C22 C 0.8723(2) 0.34975(16) 0.99218(8) 0.0215(3) Uani 1 1 d . . . . .
H22 H 0.940659 0.333980 1.030101 0.026 Uiso 1 1 calc R U . . .
C26 C 0.2483(2) 0.44869(16) 0.84653(8) 0.0197(3) Uani 1 1 d . . . . .
H26 H 0.280161 0.358656 0.856665 0.024 Uiso 1 1 calc R U . . .
C23 C 0.7413(2) 0.45403(17) 0.98022(8) 0.0251(4) Uani 1 1 d . . . . .
H23 H 0.719662 0.508960 1.010262 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3076(2) 0.64947(16) 0.80511(9) 0.0233(3) Uani 1 1 d . . . . .
H30 H 0.379894 0.696878 0.786397 0.028 Uiso 1 1 calc R U . . .
C27 C 0.0945(2) 0.51196(18) 0.85877(8) 0.0237(3) Uani 1 1 d . . . . .
H27 H 0.021319 0.465070 0.877002 0.028 Uiso 1 1 calc R U . . .
C28 C 0.0480(2) 0.64313(18) 0.84441(8) 0.0240(3) Uani 1 1 d . . . . .
H28 H -0.057280 0.685998 0.852590 0.029 Uiso 1 1 calc R U . . .
C31 C 0.8337(2) -0.07478(16) 0.69509(10) 0.0263(4) Uani 1 1 d . . . . .
H31A H 0.797098 0.013840 0.669575 0.032 Uiso 1 1 calc R U . . .
H31B H 0.906408 -0.076542 0.731770 0.032 Uiso 1 1 calc R U . . .
C29 C 0.1543(2) 0.71219(17) 0.81815(9) 0.0267(4) Uani 1 1 d . . . . .
H29 H 0.122464 0.802196 0.809071 0.032 Uiso 1 1 calc R U . . .
C32 C 0.7364(3) 0.0251(2) 0.39080(11) 0.0421(5) Uani 1 1 d . . . . .
H32A H 0.755088 0.104427 0.398739 0.050 Uiso 1 1 calc R U . . .
H32B H 0.626347 0.023630 0.402955 0.050 Uiso 1 1 calc R U . . .


_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
Cl4 C3 1.7252(16) . ?
Cl8 C9 1.7258(15) . ?
Cl1 C6 1.7199(16) . ?
Cl5 C12 1.7261(16) . ?
P1 Si1 2.4525(5) . ?
P1 C19 1.8160(15) . ?
P1 C18 1.8238(15) . ?
P1 C25 1.8012(16) . ?
Cl7 C10 1.7204(16) . ?
Cl6 C11 1.7275(15) . ?
Cl3 C4 1.7287(16) . ?
Cl2 C5 1.7270(15) . ?
Si1 O4 1.7546(11) . ?
Si1 O1 1.7564(11) . ?
Si1 O2 1.7504(11) . ?
Si1 O3 1.7433(11) . ?
Si1 N1 1.9931(13) . ?
Cl9 C31 1.7631(18) . ?
Cl12 C32 1.771(2) . ?
Cl10 C31 1.763(2) . ?
Cl11 C32 1.754(3) . ?
O4 C8 1.3509(17) . ?
O1 C1 1.3430(17) . ?
O2 C2 1.3518(17) . ?
O3 C7 1.3499(17) . ?
N1 C17 1.3545(19) . ?
N1 C13 1.3571(18) . ?
C1 C2 1.400(2) . ?
C1 C6 1.385(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.381(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.398(2) . ?
C2 C3 1.379(2) . ?
C8 C9 1.383(2) . ?
C3 C4 1.404(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.381(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(2) . ?
C5 C4 1.387(2) . ?
C5 C6 1.406(2) . ?
C9 C10 1.405(2) . ?
C13 C18 1.505(2) . ?
C13 C14 1.386(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C11 C12 1.403(2) . ?
C11 C10 1.391(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.388(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.382(2) . ?
C15 H15 0.9500 . ?
C25 C26 1.397(2) . ?
C25 C30 1.394(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.393(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.386(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(2) . ?
C23 H23 0.9500 . ?
C30 H30 0.9500 . ?
C30 C29 1.392(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C29 H29 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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
C19 P1 Si1 122.20(5) . . ?
C19 P1 C18 103.81(7) . . ?
C18 P1 Si1 93.57(5) . . ?
C25 P1 Si1 119.17(5) . . ?
C25 P1 C19 107.47(7) . . ?
C25 P1 C18 107.18(7) . . ?
O4 Si1 P1 79.71(4) . . ?
O4 Si1 O1 92.06(5) . . ?
O4 Si1 N1 92.12(5) . . ?
O1 Si1 P1 92.25(4) . . ?
O1 Si1 N1 169.11(5) . . ?
O2 Si1 P1 95.80(4) . . ?
O2 Si1 O4 175.06(5) . . ?
O2 Si1 O1 90.18(5) . . ?
O2 Si1 N1 84.92(5) . . ?
O3 Si1 P1 165.89(4) . . ?
O3 Si1 O4 90.30(5) . . ?
O3 Si1 O1 98.10(5) . . ?
O3 Si1 O2 93.75(5) . . ?
O3 Si1 N1 91.93(5) . . ?
N1 Si1 P1 78.62(4) . . ?
C8 O4 Si1 110.71(9) . . ?
C1 O1 Si1 110.95(9) . . ?
C2 O2 Si1 110.92(9) . . ?
C7 O3 Si1 110.98(9) . . ?
C17 N1 Si1 118.65(10) . . ?
C17 N1 C13 118.63(13) . . ?
C13 N1 Si1 122.60(10) . . ?
O1 C1 C2 113.89(13) . . ?
O1 C1 C6 126.18(14) . . ?
C6 C1 C2 119.93(13) . . ?
O3 C7 C8 113.68(12) . . ?
O3 C7 C12 125.95(14) . . ?
C12 C7 C8 120.37(14) . . ?
C20 C19 P1 119.41(11) . . ?
C20 C19 C24 119.57(14) . . ?
C24 C19 P1 120.89(12) . . ?
O2 C2 C1 113.53(12) . . ?
O2 C2 C3 125.43(14) . . ?
C3 C2 C1 121.04(13) . . ?
O4 C8 C7 113.53(12) . . ?
O4 C8 C9 125.66(13) . . ?
C9 C8 C7 120.80(13) . . ?
C2 C3 Cl4 119.12(11) . . ?
C2 C3 C4 119.21(14) . . ?
C4 C3 Cl4 121.67(12) . . ?
N1 C17 H17 118.8 . . ?
N1 C17 C16 122.44(14) . . ?
C16 C17 H17 118.8 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.49(14) . . ?
C21 C20 H20 119.8 . . ?
C4 C5 Cl2 120.15(12) . . ?
C4 C5 C6 120.40(14) . . ?
C6 C5 Cl2 119.45(12) . . ?
C8 C9 Cl8 119.39(11) . . ?
C8 C9 C10 119.04(14) . . ?
C10 C9 Cl8 121.56(12) . . ?
N1 C13 C18 117.52(13) . . ?
N1 C13 C14 121.07(14) . . ?
C14 C13 C18 121.34(13) . . ?
C3 C4 Cl3 119.48(12) . . ?
C5 C4 Cl3 120.45(12) . . ?
C5 C4 C3 120.06(14) . . ?
P1 C18 H18A 110.6 . . ?
P1 C18 H18B 110.6 . . ?
C13 C18 P1 105.60(10) . . ?
C13 C18 H18A 110.6 . . ?
C13 C18 H18B 110.6 . . ?
H18A C18 H18B 108.8 . . ?
C12 C11 Cl6 119.56(12) . . ?
C10 C11 Cl6 120.07(12) . . ?
C10 C11 C12 120.35(13) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.77(15) . . ?
C22 C21 H21 120.1 . . ?
C17 C16 H16 120.5 . . ?
C17 C16 C15 118.91(14) . . ?
C15 C16 H16 120.5 . . ?
C7 C12 Cl5 118.99(12) . . ?
C7 C12 C11 119.27(14) . . ?
C11 C12 Cl5 121.74(11) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.10(14) . . ?
C15 C14 H14 120.0 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 C16 118.81(14) . . ?
C14 C15 H15 120.6 . . ?
C1 C6 Cl1 119.15(12) . . ?
C1 C6 C5 119.34(14) . . ?
C5 C6 Cl1 121.51(12) . . ?
C26 C25 P1 118.92(12) . . ?
C30 C25 P1 121.76(12) . . ?
C30 C25 C26 119.32(15) . . ?
C19 C24 H24 120.2 . . ?
C23 C24 C19 119.63(15) . . ?
C23 C24 H24 120.2 . . ?
C9 C10 Cl7 119.13(12) . . ?
C11 C10 Cl7 120.75(12) . . ?
C11 C10 C9 120.12(14) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.16(15) . . ?
C23 C22 H22 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.09(16) . . ?
C27 C26 H26 120.0 . . ?
C24 C23 H23 119.8 . . ?
C22 C23 C24 120.39(15) . . ?
C22 C23 H23 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.32(16) . . ?
C29 C30 H30 119.8 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.08(16) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.31(16) . . ?
C29 C28 H28 119.8 . . ?
Cl9 C31 Cl10 110.97(9) . . ?
Cl9 C31 H31A 109.4 . . ?
Cl9 C31 H31B 109.4 . . ?
Cl10 C31 H31A 109.4 . . ?
Cl10 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C30 C29 H29 120.1 . . ?
C28 C29 C30 119.87(16) . . ?
C28 C29 H29 120.1 . . ?
Cl12 C32 H32A 109.4 . . ?
Cl12 C32 H32B 109.4 . . ?
Cl11 C32 Cl12 111.23(11) . . ?
Cl11 C32 H32A 109.4 . . ?
Cl11 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?

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
Cl4 C3 C4 Cl3 -0.26(19) . . . . ?
Cl4 C3 C4 C5 179.54(12) . . . . ?
Cl8 C9 C10 Cl7 -2.70(18) . . . . ?
Cl8 C9 C10 C11 178.07(12) . . . . ?
P1 Si1 O4 C8 177.68(9) . . . . ?
P1 Si1 O1 C1 -89.79(9) . . . . ?
P1 Si1 O2 C2 85.57(9) . . . . ?
P1 Si1 O3 C7 -52.8(2) . . . . ?
P1 C19 C20 C21 175.69(12) . . . . ?
P1 C19 C24 C23 -175.66(13) . . . . ?
P1 C25 C26 C27 179.94(12) . . . . ?
P1 C25 C30 C29 -179.20(14) . . . . ?
Cl6 C11 C12 Cl5 2.14(19) . . . . ?
Cl6 C11 C12 C7 -177.53(12) . . . . ?
Cl6 C11 C10 Cl7 -0.02(19) . . . . ?
Cl6 C11 C10 C9 179.20(12) . . . . ?
Cl2 C5 C4 Cl3 -0.2(2) . . . . ?
Cl2 C5 C4 C3 179.97(12) . . . . ?
Cl2 C5 C6 Cl1 0.2(2) . . . . ?
Cl2 C5 C6 C1 -179.48(12) . . . . ?
Si1 P1 C19 C20 9.92(15) . . . . ?
Si1 P1 C19 C24 -174.23(11) . . . . ?
Si1 P1 C18 C13 -44.82(10) . . . . ?
Si1 P1 C25 C26 58.69(13) . . . . ?
Si1 P1 C25 C30 -121.76(13) . . . . ?
Si1 O4 C8 C7 -5.45(15) . . . . ?
Si1 O4 C8 C9 173.96(12) . . . . ?
Si1 O1 C1 C2 -3.94(15) . . . . ?
Si1 O1 C1 C6 175.55(13) . . . . ?
Si1 O2 C2 C1 5.87(15) . . . . ?
Si1 O2 C2 C3 -173.81(12) . . . . ?
Si1 O3 C7 C8 6.76(15) . . . . ?
Si1 O3 C7 C12 -172.96(13) . . . . ?
Si1 N1 C17 C16 -174.11(11) . . . . ?
Si1 N1 C13 C18 -2.54(17) . . . . ?
Si1 N1 C13 C14 174.65(11) . . . . ?
O4 Si1 O1 C1 -169.57(9) . . . . ?
O4 Si1 O3 C7 -8.18(10) . . . . ?
O4 C8 C9 Cl8 2.6(2) . . . . ?
O4 C8 C9 C10 -177.17(14) . . . . ?
O1 Si1 O4 C8 -90.41(10) . . . . ?
O1 Si1 O2 C2 -6.71(10) . . . . ?
O1 Si1 O3 C7 83.94(10) . . . . ?
O1 C1 C2 O2 -1.27(18) . . . . ?
O1 C1 C2 C3 178.43(13) . . . . ?
O1 C1 C6 Cl1 0.7(2) . . . . ?
O1 C1 C6 C5 -179.61(14) . . . . ?
O2 Si1 O1 C1 6.02(10) . . . . ?
O2 Si1 O3 C7 174.66(9) . . . . ?
O2 C2 C3 Cl4 0.9(2) . . . . ?
O2 C2 C3 C4 -178.76(14) . . . . ?
O3 Si1 O4 C8 7.70(10) . . . . ?
O3 Si1 O1 C1 99.84(10) . . . . ?
O3 Si1 O2 C2 -104.84(9) . . . . ?
O3 C7 C8 O4 -0.84(18) . . . . ?
O3 C7 C8 C9 179.73(13) . . . . ?
O3 C7 C12 Cl5 -1.1(2) . . . . ?
O3 C7 C12 C11 178.57(14) . . . . ?
N1 Si1 O4 C8 99.64(10) . . . . ?
N1 Si1 O1 C1 -57.1(3) . . . . ?
N1 Si1 O2 C2 163.55(10) . . . . ?
N1 Si1 O3 C7 -100.31(10) . . . . ?
N1 C17 C16 C15 -0.7(2) . . . . ?
N1 C13 C18 P1 37.50(15) . . . . ?
N1 C13 C14 C15 -0.7(2) . . . . ?
C1 C2 C3 Cl4 -178.78(11) . . . . ?
C1 C2 C3 C4 1.6(2) . . . . ?
C7 C8 C9 Cl8 -178.07(11) . . . . ?
C7 C8 C9 C10 2.2(2) . . . . ?
C19 P1 C18 C13 79.59(11) . . . . ?
C19 P1 C25 C26 -85.95(13) . . . . ?
C19 P1 C25 C30 93.60(14) . . . . ?
C19 C20 C21 C22 -0.2(2) . . . . ?
C19 C24 C23 C22 0.2(3) . . . . ?
C2 C1 C6 Cl1 -179.86(11) . . . . ?
C2 C1 C6 C5 -0.1(2) . . . . ?
C2 C3 C4 Cl3 179.37(12) . . . . ?
C2 C3 C4 C5 -0.8(2) . . . . ?
C8 C7 C12 Cl5 179.18(11) . . . . ?
C8 C7 C12 C11 -1.1(2) . . . . ?
C8 C9 C10 Cl7 177.03(11) . . . . ?
C8 C9 C10 C11 -2.2(2) . . . . ?
C17 N1 C13 C18 -178.44(12) . . . . ?
C17 N1 C13 C14 -1.3(2) . . . . ?
C17 C16 C15 C14 -1.3(2) . . . . ?
C20 C19 C24 C23 0.2(2) . . . . ?
C20 C21 C22 C23 0.6(3) . . . . ?
C13 N1 C17 C16 2.0(2) . . . . ?
C13 C14 C15 C16 2.0(2) . . . . ?
C4 C5 C6 Cl1 -179.41(12) . . . . ?
C4 C5 C6 C1 0.9(2) . . . . ?
C18 P1 C19 C20 -93.41(13) . . . . ?
C18 P1 C19 C24 82.44(14) . . . . ?
C18 P1 C25 C26 163.00(12) . . . . ?
C18 P1 C25 C30 -17.45(15) . . . . ?
C18 C13 C14 C15 176.36(14) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C12 C7 C8 O4 178.91(13) . . . . ?
C12 C7 C8 C9 -0.5(2) . . . . ?
C12 C11 C10 Cl7 -178.66(12) . . . . ?
C12 C11 C10 C9 0.6(2) . . . . ?
C14 C13 C18 P1 -139.68(12) . . . . ?
C6 C1 C2 O2 179.21(13) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
C6 C5 C4 Cl3 179.40(12) . . . . ?
C6 C5 C4 C3 -0.4(2) . . . . ?
C25 P1 C19 C20 153.25(12) . . . . ?
C25 P1 C19 C24 -30.90(15) . . . . ?
C25 P1 C18 C13 -166.85(10) . . . . ?
C25 C26 C27 C28 -0.4(2) . . . . ?
C25 C30 C29 C28 -1.1(3) . . . . ?
C24 C19 C20 C21 -0.2(2) . . . . ?
C10 C11 C12 Cl5 -179.21(12) . . . . ?
C10 C11 C12 C7 1.1(2) . . . . ?
C26 C25 C30 C29 0.3(3) . . . . ?
C26 C27 C28 C29 -0.4(3) . . . . ?
C30 C25 C26 C27 0.4(2) . . . . ?
C27 C28 C29 C30 1.1(3) . . . . ?

_olex2_date_sample_data_collection 2020-12-30
_olex2_date_sample_submission    2020-12-30
_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    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_mo_dhsb52_0m
_database_code_depnum_ccdc_archive 'CCDC 2091073'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-20 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_vrf_PLAT340_mo_dhsb52_0m        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01578 Ang.  
RESPONSE: Low quality of the crystal resulted in bad diffraction and poor data
quality. The obtained structure only serves as a confirmation of connectivity.
;
_vrf_PLAT234_mo_dhsb52_0m        
;
PROBLEM: Large Hirshfeld Difference C024     --C01O     .       0.26 Ang.  
RESPONSE: Low quality of the crystal resulted in bad diffraction and poor data
quality. The obtained structure only serves as a confirmation of connectivity.
;
_vrf_PLAT026_mo_dhsb52_0m        
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        39% Check 
RESPONSE: Low quality of the crystal resulted in bad diffraction and poor data
quality. The obtained structure only serves as a confirmation of connectivity.
;
_vrf_RINTA01_mo_dhsb52_0m        
;
PROBLEM: The value of Rint is greater than 0.12
RESPONSE: Low quality of the crystal resulted in bad diffraction and poor data
quality. The obtained structure only serves as a confirmation of connectivity.
;
_vrf_THETM01_mo_dhsb52_0m        
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: Low quality of the crystal resulted in bad diffraction and poor data
quality. The obtained structure only serves as a confirmation of connectivity.
;
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C45 H25 Cl16 F N4 O9 Si2'
_chemical_formula_moiety         'C24 Cl16 O9 Si2, C21 H25 FN4 [+ solvent]'
_chemical_formula_weight         1408.07
_chemical_melting_point          ?
_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                   13.35(2)
_cell_length_b                   14.77(4)
_cell_length_c                   16.46(3)
_cell_angle_alpha                86.32(7)
_cell_angle_beta                 78.14(3)
_cell_angle_gamma                82.12(7)
_cell_volume                     3144(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2524
_cell_measurement_theta_min      2.2365
_cell_measurement_theta_max      20.492
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.740
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4936
_exptl_absorpt_correction_T_max  0.7449
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.592
_shelx_estimated_absorpt_T_max   0.925
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            23797
_diffrn_reflns_av_unetI/netI     0.2143
_diffrn_reflns_av_R_equivalents  0.1713
_diffrn_reflns_theta_min         2.129
_diffrn_reflns_theta_max         23.528
_diffrn_reflns_theta_full        23.528
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             9126
_reflns_number_gt                3540
_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       'Bruker BIS V6.2.14/2020-04-30'
_computing_cell_refinement       'SAINT V8.40A'
_computing_data_reduction        'SAINT V8.40A'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0850P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9126
_refine_ls_number_parameters     674
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1995
_refine_ls_R_factor_gt           0.0858
_refine_ls_wR_factor_ref         0.2430
_refine_ls_wR_factor_gt          0.1856
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_restrained_S_all      0.939
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
F F 0.0171 0.0103 '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'

_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_
_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
Cl01 Cl 0.8733(2) 0.5373(3) 0.50617(16) 0.0640(10) Uani 1 1 d . . . . .
Cl02 Cl 1.0255(2) 0.5484(3) 0.33487(17) 0.0689(10) Uani 1 1 d . . . . .
Cl03 Cl 0.1923(2) 0.6915(3) 0.42323(17) 0.0693(11) Uani 1 1 d . . . . .
Cl04 Cl 0.9089(2) 0.8090(3) 0.42013(18) 0.0690(10) Uani 1 1 d . . . . .
Cl05 Cl 0.9394(2) 0.5914(3) 0.17494(17) 0.0688(10) Uani 1 1 d . . . . .
Cl06 Cl 0.3592(2) 0.6115(3) 0.74891(16) 0.0681(10) Uani 1 1 d . . . . .
Cl08 Cl 0.1201(2) 0.6536(3) 0.75640(17) 0.0693(10) Uani 1 1 d . . . . .
Cl0I Cl 0.5044(3) 0.8425(3) 0.77230(18) 0.0953(14) Uani 1 1 d . . . . .
Cl0H Cl 0.2685(3) 0.8715(3) 0.85517(18) 0.0851(12) Uani 1 1 d . . . . .
Cl0D Cl 0.1053(2) 0.9099(3) 0.74481(19) 0.0743(11) Uani 1 1 d . . . . .
Cl0E Cl 0.9822(2) 0.8202(3) 0.22669(19) 0.0781(11) Uani 1 1 d . . . . .
Cl0G Cl 0.8231(3) 0.8742(3) 0.11456(17) 0.0805(12) Uani 1 1 d . . . . .
Cl0F Cl 0.5870(3) 0.9165(3) 0.19378(18) 0.0812(12) Uani 1 1 d . . . . .
Cl0B Cl 0.0375(2) 0.6963(3) 0.59274(18) 0.0731(11) Uani 1 1 d . . . . .
Cl0A Cl 0.7009(2) 0.6378(3) 0.18529(16) 0.0715(11) Uani 1 1 d . . . . .
Cl0C Cl 0.1759(2) 0.9170(3) 0.55137(19) 0.0731(11) Uani 1 1 d . . . . .
Si07 Si 0.5327(2) 0.6409(3) 0.46887(18) 0.0501(10) Uani 1 1 d . . . . .
Si09 Si 0.5435(2) 0.8527(3) 0.48414(18) 0.0494(10) Uani 1 1 d . . . . .
O00N O 0.5802(5) 0.6232(5) 0.3633(4) 0.0431(19) Uani 1 1 d . . . . .
O00O O 0.5402(5) 0.7467(5) 0.4773(4) 0.048(2) Uani 1 1 d . . . . .
O00P O 0.6488(5) 0.5820(5) 0.4885(4) 0.052(2) Uani 1 1 d . . . . .
O00Q O 0.4120(5) 0.8972(5) 0.4983(4) 0.049(2) Uani 1 1 d . . . . .
O00R O 0.4140(5) 0.6388(5) 0.4428(4) 0.052(2) Uani 1 1 d . . . . .
O00S O 0.4803(5) 0.6076(5) 0.5703(4) 0.048(2) Uani 1 1 d . . . . .
O00T O 0.6749(5) 0.8577(5) 0.4707(4) 0.050(2) Uani 1 1 d . . . . .
O00U O 0.5490(6) 0.8979(5) 0.3830(4) 0.053(2) Uani 1 1 d . . . . .
O00V O 0.5392(5) 0.8701(6) 0.5851(4) 0.061(2) Uani 1 1 d . . . . .
N00Y N 0.2424(8) 0.3439(8) 0.3106(6) 0.063(3) Uani 1 1 d . . . . .
N00Z N 0.3543(8) 0.4497(8) 0.3226(6) 0.066(3) Uani 1 1 d . . . . .
H00Z H 0.370117 0.417447 0.366129 0.079 Uiso 1 1 calc R U . . .
C01A C 0.2347(8) 0.6673(9) 0.5151(6) 0.051(3) Uani 1 1 d . . . . .
C01B C 0.6857(9) 0.6064(8) 0.3480(6) 0.049(3) Uani 1 1 d . . . . .
C01C C 0.2589(9) 0.4763(9) 0.2171(6) 0.052(3) Uani 1 1 d . . . . .
H01C H 0.209199 0.461155 0.188077 0.062 Uiso 1 1 calc R U . . .
C01D C 0.8239(9) 0.8397(8) 0.3569(7) 0.053(3) Uani 1 1 d . . . . .
C01E C 0.2632(9) 0.9028(8) 0.6142(7) 0.051(3) Uani 1 1 d . . . . .
C01F C 0.2842(9) 0.4202(10) 0.2847(6) 0.054(4) Uani 1 1 d . . . . .
C01G C 0.3388(9) 0.6453(9) 0.5111(6) 0.055(4) Uani 1 1 d . . . . .
C01H C 0.2057(9) 0.6518(8) 0.6632(6) 0.053(3) Uani 1 1 d . . . . .
C01I C 0.7241(9) 0.5841(9) 0.4189(6) 0.052(3) Uani 1 1 d . . . . .
C01J C 0.3116(9) 0.6315(9) 0.6601(6) 0.056(3) Uani 1 1 d . . . . .
C01K C 0.4070(5) 0.7937(6) 0.3005(5) 0.064(4) Uani 1 1 d G . . . .
H01K H 0.471916 0.771092 0.314039 0.077 Uiso 1 1 calc R U . . .
N010 N 0.3521(6) 0.8739(5) 0.3345(4) 0.062(3) Uani 1 1 d G . . . .
H010 H 0.377459 0.903682 0.368639 0.074 Uiso 1 1 calc R U . . .
C018 C 0.2572(6) 0.9070(5) 0.3146(4) 0.053(3) Uani 1 1 d G . . . .
C024 C 0.2171(5) 0.8600(6) 0.2607(5) 0.081(5) Uani 1 1 d G . . . .
H024 H 0.152219 0.882648 0.247113 0.097 Uiso 1 1 calc R U . . .
C01O C 0.2720(6) 0.7798(6) 0.2267(4) 0.054(3) Uani 1 1 d G . . . .
H01O H 0.244657 0.747690 0.189797 0.065 Uiso 1 1 calc R U . . .
C01N C 0.3670(6) 0.7467(5) 0.2465(5) 0.064(4) Uani 1 1 d G . . . .
C01L C 0.2354(9) 0.8963(9) 0.6999(7) 0.054(3) Uani 1 1 d . . . . .
C01M C 0.1671(8) 0.6707(8) 0.5897(7) 0.049(3) Uani 1 1 d . . . . .
C01P C 0.3780(10) 0.5764(9) 0.2333(6) 0.057(4) Uani 1 1 d . . . . .
C01Q C 0.4438(9) 0.8763(8) 0.6290(7) 0.056(3) Uani 1 1 d . . . . .
C01R C 0.8955(9) 0.5693(9) 0.3413(6) 0.058(4) Uani 1 1 d . . . . .
C01S C 0.6773(9) 0.8879(9) 0.2555(7) 0.060(4) Uani 1 1 d . . . . .
C01T C 0.4348(9) 0.6625(10) 0.2107(6) 0.063(4) Uani 1 1 d . . . . .
H01T H 0.495787 0.653231 0.238257 0.076 Uiso 1 1 calc R U . . .
C01U C 0.8279(9) 0.5653(8) 0.4165(6) 0.054(3) Uani 1 1 d . . . . .
C01V C 0.1107(10) 1.0267(9) 0.3367(8) 0.079(4) Uani 1 1 d . . . . .
H01A H 0.078079 1.069239 0.380584 0.118 Uiso 1 1 calc R U . . .
H01B H 0.068058 0.977459 0.337869 0.118 Uiso 1 1 calc R U . . .
H01D H 0.117218 1.059552 0.282539 0.118 Uiso 1 1 calc R U . . .
C01W C 0.8552(8) 0.8454(9) 0.2701(7) 0.054(3) Uani 1 1 d . . . . .
C01X C 0.7830(10) 0.8681(9) 0.2213(7) 0.061(4) Uani 1 1 d . . . . .
C01Y C 0.2742(10) 0.2863(8) 0.3765(7) 0.065(4) Uani 1 1 d . . . . .
H01E H 0.344197 0.255617 0.357194 0.098 Uiso 1 1 calc R U . . .
H01F H 0.226697 0.240401 0.393537 0.098 Uiso 1 1 calc R U . . .
H01G H 0.273329 0.323548 0.423874 0.098 Uiso 1 1 calc R U . . .
C01Z C 0.2677(10) 1.0461(9) 0.3850(7) 0.074(4) Uani 1 1 d . . . . .
H01H H 0.305320 1.010283 0.424004 0.112 Uiso 1 1 calc R U . . .
H01I H 0.219077 1.094731 0.414453 0.112 Uiso 1 1 calc R U . . .
H01J H 0.316731 1.073267 0.340636 0.112 Uiso 1 1 calc R U . . .
C011 C 0.3775(8) 0.6261(7) 0.5846(6) 0.042(3) Uani 1 1 d . . . . .
C012 C 0.7201(8) 0.8588(8) 0.3891(7) 0.045(3) Uani 1 1 d . . . . .
N013 N 0.2126(8) 0.9881(9) 0.3500(6) 0.070(3) Uani 1 1 d . . . . .
F014 F 0.6095(9) 0.6919(7) -0.1278(5) 0.161(5) Uani 1 1 d . . . . .
C015 C 0.6471(8) 0.8822(8) 0.3403(7) 0.045(3) Uani 1 1 d . . . . .
C016 C 0.7503(8) 0.6088(9) 0.2719(6) 0.050(3) Uani 1 1 d . . . . .
C017 C 0.8563(8) 0.5903(8) 0.2696(5) 0.047(3) Uani 1 1 d . . . . .
C019 C 0.3673(9) 0.8932(8) 0.5812(7) 0.051(3) Uani 1 1 d . . . . .
C020 C 0.3057(9) 0.5508(10) 0.1946(7) 0.060(4) Uani 1 1 d . . . . .
H020 H 0.287697 0.587958 0.149191 0.072 Uiso 1 1 calc R U . . .
C021 C 0.4104(9) 0.8706(10) 0.7126(8) 0.068(4) Uani 1 1 d . . . . .
C022 C 0.4002(10) 0.5226(10) 0.2991(7) 0.064(4) Uani 1 1 d . . . . .
H022 H 0.449399 0.538184 0.328386 0.076 Uiso 1 1 calc R U . . .
C023 C 0.3068(10) 0.8792(9) 0.7493(7) 0.059(4) Uani 1 1 d . . . . .
C025 C 0.1824(10) 0.3097(10) 0.2612(7) 0.078(4) Uani 1 1 d . . . . .
H02A H 0.124553 0.356052 0.254115 0.117 Uiso 1 1 calc R U . . .
H02B H 0.155771 0.254448 0.288404 0.117 Uiso 1 1 calc R U . . .
H02C H 0.225240 0.294784 0.206660 0.117 Uiso 1 1 calc R U . . .
C028 C 0.4763(7) 0.6720(8) 0.1183(4) 0.079(4) Uani 1 1 d G . . . .
C026 C 0.5277(7) 0.5949(6) 0.0764(6) 0.083(5) Uani 1 1 d G . . . .
H026 H 0.531883 0.537014 0.105061 0.100 Uiso 1 1 calc R U . . .
C029 C 0.5728(7) 0.6026(6) -0.0073(6) 0.100(6) Uani 1 1 d G . . . .
H029 H 0.607946 0.549905 -0.035842 0.120 Uiso 1 1 calc R U . . .
C027 C 0.5667(8) 0.6873(8) -0.0491(4) 0.099(6) Uani 1 1 d G . . . .
C02D C 0.5153(9) 0.7643(6) -0.0073(6) 0.145(9) Uani 1 1 d G . . . .
H02D H 0.511054 0.822221 -0.035959 0.174 Uiso 1 1 calc R U . . .
C02A C 0.4701(8) 0.7567(6) 0.0764(6) 0.093(5) Uani 1 1 d G . . . .
H02E H 0.434990 0.809332 0.104944 0.111 Uiso 1 1 calc R U . . .


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
Cl01 C01U 1.714(11) . ?
Cl02 C01R 1.702(12) . ?
Cl03 C01A 1.722(11) . ?
Cl04 C01D 1.692(12) . ?
Cl05 C017 1.717(9) . ?
Cl06 C01J 1.703(11) . ?
Cl08 C01H 1.715(10) . ?
Cl0I C021 1.738(13) . ?
Cl0H C023 1.714(11) . ?
Cl0D C01L 1.732(11) . ?
Cl0E C01W 1.699(12) . ?
Cl0G C01X 1.729(12) . ?
Cl0F C01S 1.724(12) . ?
Cl0B C01M 1.711(11) . ?
Cl0A C016 1.697(10) . ?
Cl0C C01E 1.695(12) . ?
Si07 O00O 1.596(9) . ?
Si07 O00R 1.729(8) . ?
Si07 O00S 1.740(7) . ?
Si07 O00N 1.746(7) . ?
Si07 O00P 1.750(8) . ?
Si09 O00O 1.583(9) . ?
Si09 O00V 1.687(8) . ?
Si09 O00T 1.733(8) . ?
Si09 O00U 1.744(8) . ?
Si09 O00Q 1.761(8) . ?
O00N C01B 1.368(12) . ?
O00P C01I 1.363(11) . ?
O00Q C019 1.375(12) . ?
O00R C01G 1.344(12) . ?
O00S C011 1.335(12) . ?
O00T C012 1.354(11) . ?
O00U C015 1.350(12) . ?
O00V C01Q 1.322(13) . ?
N00Y C01F 1.332(15) . ?
N00Y C025 1.410(15) . ?
N00Y C01Y 1.433(14) . ?
N00Z C022 1.310(15) . ?
N00Z C01F 1.358(15) . ?
N00Z H00Z 0.8800 . ?
C01A C01M 1.365(14) . ?
C01A C01G 1.371(15) . ?
C01B C016 1.369(14) . ?
C01B C01I 1.373(15) . ?
C01C C020 1.333(16) . ?
C01C C01F 1.413(15) . ?
C01C H01C 0.9500 . ?
C01D C012 1.374(14) . ?
C01D C01W 1.404(14) . ?
C01E C019 1.375(15) . ?
C01E C01L 1.383(14) . ?
C01G C011 1.409(14) . ?
C01H C01J 1.395(15) . ?
C01H C01M 1.407(15) . ?
C01I C01U 1.368(15) . ?
C01J C011 1.367(14) . ?
C01K N010 1.3900 . ?
C01K C01N 1.3900 . ?
C01K H01K 0.9500 . ?
N010 C018 1.3900 . ?
N010 H010 0.8800 . ?
C018 N013 1.370(13) . ?
C018 C024 1.3900 . ?
C024 C01O 1.3900 . ?
C024 H024 0.9500 . ?
C01O C01N 1.3900 . ?
C01O H01O 0.9500 . ?
C01N C01T 1.510(13) . ?
C01L C023 1.363(16) . ?
C01P C022 1.360(16) . ?
C01P C020 1.366(16) . ?
C01P C01T 1.554(17) . ?
C01Q C021 1.358(15) . ?
C01Q C019 1.399(16) . ?
C01R C01U 1.378(14) . ?
C01R C017 1.387(14) . ?
C01S C015 1.371(14) . ?
C01S C01X 1.404(16) . ?
C01T C028 1.513(11) . ?
C01T H01T 1.0000 . ?
C01V N013 1.455(15) . ?
C01V H01A 0.9800 . ?
C01V H01B 0.9800 . ?
C01V H01D 0.9800 . ?
C01W C01X 1.370(16) . ?
C01Y H01E 0.9800 . ?
C01Y H01F 0.9800 . ?
C01Y H01G 0.9800 . ?
C01Z N013 1.420(14) . ?
C01Z H01H 0.9800 . ?
C01Z H01I 0.9800 . ?
C01Z H01J 0.9800 . ?
C012 C015 1.382(15) . ?
F014 C027 1.305(9) . ?
C016 C017 1.396(14) . ?
C020 H020 0.9500 . ?
C021 C023 1.383(16) . ?
C022 H022 0.9500 . ?
C025 H02A 0.9800 . ?
C025 H02B 0.9800 . ?
C025 H02C 0.9800 . ?
C028 C026 1.3900 . ?
C028 C02A 1.3900 . ?
C026 C029 1.3900 . ?
C026 H026 0.9500 . ?
C029 C027 1.3900 . ?
C029 H029 0.9500 . ?
C027 C02D 1.3900 . ?
C02D C02A 1.3900 . ?
C02D H02D 0.9500 . ?
C02A H02E 0.9500 . ?

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
O00O Si07 O00R 104.8(4) . . ?
O00O Si07 O00S 102.2(4) . . ?
O00R Si07 O00S 89.1(4) . . ?
O00O Si07 O00N 103.5(4) . . ?
O00R Si07 O00N 83.9(3) . . ?
O00S Si07 O00N 154.3(4) . . ?
O00O Si07 O00P 105.9(4) . . ?
O00R Si07 O00P 149.3(4) . . ?
O00S Si07 O00P 85.4(4) . . ?
O00N Si07 O00P 88.1(3) . . ?
O00O Si09 O00V 106.5(4) . . ?
O00O Si09 O00T 101.8(4) . . ?
O00V Si09 O00T 85.7(4) . . ?
O00O Si09 O00U 104.8(4) . . ?
O00V Si09 O00U 148.7(5) . . ?
O00T Si09 O00U 88.3(4) . . ?
O00O Si09 O00Q 102.3(4) . . ?
O00V Si09 O00Q 88.8(3) . . ?
O00T Si09 O00Q 155.8(4) . . ?
O00U Si09 O00Q 84.2(4) . . ?
C01B O00N Si07 110.1(6) . . ?
Si09 O00O Si07 177.7(6) . . ?
C01I O00P Si07 110.0(7) . . ?
C019 O00Q Si09 109.9(7) . . ?
C01G O00R Si07 110.3(7) . . ?
C011 O00S Si07 110.2(6) . . ?
C012 O00T Si09 111.2(6) . . ?
C015 O00U Si09 109.0(7) . . ?
C01Q O00V Si09 111.8(7) . . ?
C01F N00Y C025 118.6(11) . . ?
C01F N00Y C01Y 121.4(11) . . ?
C025 N00Y C01Y 118.6(12) . . ?
C022 N00Z C01F 124.6(12) . . ?
C022 N00Z H00Z 117.7 . . ?
C01F N00Z H00Z 117.7 . . ?
C01M C01A C01G 121.0(10) . . ?
C01M C01A Cl03 121.1(9) . . ?
C01G C01A Cl03 117.9(8) . . ?
O00N C01B C016 126.4(9) . . ?
O00N C01B C01I 112.7(9) . . ?
C016 C01B C01I 120.8(11) . . ?
C020 C01C C01F 119.2(12) . . ?
C020 C01C H01C 120.4 . . ?
C01F C01C H01C 120.4 . . ?
C012 C01D C01W 117.3(10) . . ?
C012 C01D Cl04 120.7(9) . . ?
C01W C01D Cl04 122.1(9) . . ?
C019 C01E C01L 116.3(11) . . ?
C019 C01E Cl0C 120.6(9) . . ?
C01L C01E Cl0C 123.0(9) . . ?
N00Y C01F N00Z 121.5(11) . . ?
N00Y C01F C01C 123.2(13) . . ?
N00Z C01F C01C 115.3(13) . . ?
O00R C01G C01A 127.7(10) . . ?
O00R C01G C011 112.3(10) . . ?
C01A C01G C011 120.1(10) . . ?
C01J C01H C01M 120.6(9) . . ?
C01J C01H Cl08 120.6(9) . . ?
C01M C01H Cl08 118.7(9) . . ?
O00P C01I C01U 125.5(10) . . ?
O00P C01I C01B 112.9(10) . . ?
C01U C01I C01B 121.6(10) . . ?
C011 C01J C01H 119.2(10) . . ?
C011 C01J Cl06 119.8(10) . . ?
C01H C01J Cl06 120.9(8) . . ?
N010 C01K C01N 120.0 . . ?
N010 C01K H01K 120.0 . . ?
C01N C01K H01K 120.0 . . ?
C018 N010 C01K 120.0 . . ?
C018 N010 H010 120.0 . . ?
C01K N010 H010 120.0 . . ?
N013 C018 N010 114.3(7) . . ?
N013 C018 C024 125.7(7) . . ?
N010 C018 C024 120.0 . . ?
C01O C024 C018 120.0 . . ?
C01O C024 H024 120.0 . . ?
C018 C024 H024 120.0 . . ?
C01N C01O C024 120.0 . . ?
C01N C01O H01O 120.0 . . ?
C024 C01O H01O 120.0 . . ?
C01O C01N C01K 120.0 . . ?
C01O C01N C01T 124.4(7) . . ?
C01K C01N C01T 115.6(8) . . ?
C023 C01L C01E 122.2(10) . . ?
C023 C01L Cl0D 119.5(9) . . ?
C01E C01L Cl0D 118.3(9) . . ?
C01A C01M C01H 119.0(10) . . ?
C01A C01M Cl0B 120.0(9) . . ?
C01H C01M Cl0B 121.0(8) . . ?
C022 C01P C020 116.6(13) . . ?
C022 C01P C01T 117.2(13) . . ?
C020 C01P C01T 126.2(12) . . ?
O00V C01Q C021 129.5(12) . . ?
O00V C01Q C019 114.2(10) . . ?
C021 C01Q C019 116.3(11) . . ?
C01U C01R C017 119.1(11) . . ?
C01U C01R Cl02 121.2(9) . . ?
C017 C01R Cl02 119.7(8) . . ?
C015 C01S C01X 117.9(10) . . ?
C015 C01S Cl0F 120.4(9) . . ?
C01X C01S Cl0F 121.7(9) . . ?
C01N C01T C028 113.6(10) . . ?
C01N C01T C01P 110.7(9) . . ?
C028 C01T C01P 111.6(10) . . ?
C01N C01T H01T 106.9 . . ?
C028 C01T H01T 106.9 . . ?
C01P C01T H01T 106.9 . . ?
C01I C01U C01R 119.2(10) . . ?
C01I C01U Cl01 120.4(8) . . ?
C01R C01U Cl01 120.4(10) . . ?
N013 C01V H01A 109.5 . . ?
N013 C01V H01B 109.5 . . ?
H01A C01V H01B 109.5 . . ?
N013 C01V H01D 109.5 . . ?
H01A C01V H01D 109.5 . . ?
H01B C01V H01D 109.5 . . ?
C01X C01W C01D 119.9(10) . . ?
C01X C01W Cl0E 120.8(10) . . ?
C01D C01W Cl0E 119.3(9) . . ?
C01W C01X C01S 122.0(11) . . ?
C01W C01X Cl0G 119.2(10) . . ?
C01S C01X Cl0G 118.8(10) . . ?
N00Y C01Y H01E 109.5 . . ?
N00Y C01Y H01F 109.5 . . ?
H01E C01Y H01F 109.5 . . ?
N00Y C01Y H01G 109.5 . . ?
H01E C01Y H01G 109.5 . . ?
H01F C01Y H01G 109.5 . . ?
N013 C01Z H01H 109.5 . . ?
N013 C01Z H01I 109.5 . . ?
H01H C01Z H01I 109.5 . . ?
N013 C01Z H01J 109.5 . . ?
H01H C01Z H01J 109.5 . . ?
H01I C01Z H01J 109.5 . . ?
O00S C011 C01J 127.2(10) . . ?
O00S C011 C01G 112.7(9) . . ?
C01J C011 C01G 120.0(11) . . ?
O00T C012 C01D 126.2(10) . . ?
O00T C012 C015 110.7(9) . . ?
C01D C012 C015 123.0(10) . . ?
C018 N013 C01Z 123.3(11) . . ?
C018 N013 C01V 118.9(10) . . ?
C01Z N013 C01V 116.6(12) . . ?
O00U C015 C01S 125.6(10) . . ?
O00U C015 C012 114.5(10) . . ?
C01S C015 C012 119.9(10) . . ?
C01B C016 C017 117.5(9) . . ?
C01B C016 Cl0A 119.9(8) . . ?
C017 C016 Cl0A 122.5(8) . . ?
C01R C017 C016 121.7(9) . . ?
C01R C017 Cl05 119.6(9) . . ?
C016 C017 Cl05 118.7(8) . . ?
O00Q C019 C01E 126.2(11) . . ?
O00Q C019 C01Q 109.9(10) . . ?
C01E C019 C01Q 123.9(11) . . ?
C01C C020 C01P 123.5(12) . . ?
C01C C020 H020 118.2 . . ?
C01P C020 H020 118.2 . . ?
C01Q C021 C023 122.4(12) . . ?
C01Q C021 Cl0I 116.7(9) . . ?
C023 C021 Cl0I 120.6(10) . . ?
N00Z C022 C01P 120.8(13) . . ?
N00Z C022 H022 119.6 . . ?
C01P C022 H022 119.6 . . ?
C01L C023 C021 118.9(11) . . ?
C01L C023 Cl0H 120.5(10) . . ?
C021 C023 Cl0H 120.6(10) . . ?
N00Y C025 H02A 109.5 . . ?
N00Y C025 H02B 109.5 . . ?
H02A C025 H02B 109.5 . . ?
N00Y C025 H02C 109.5 . . ?
H02A C025 H02C 109.5 . . ?
H02B C025 H02C 109.5 . . ?
C026 C028 C02A 120.0 . . ?
C026 C028 C01T 118.6(9) . . ?
C02A C028 C01T 121.2(9) . . ?
C029 C026 C028 120.0 . . ?
C029 C026 H026 120.0 . . ?
C028 C026 H026 120.0 . . ?
C026 C029 C027 120.0 . . ?
C026 C029 H029 120.0 . . ?
C027 C029 H029 120.0 . . ?
F014 C027 C029 118.4(9) . . ?
F014 C027 C02D 121.6(9) . . ?
C029 C027 C02D 120.0 . . ?
C027 C02D C02A 120.0 . . ?
C027 C02D H02D 120.0 . . ?
C02A C02D H02D 120.0 . . ?
C02D C02A C028 120.0 . . ?
C02D C02A H02E 120.0 . . ?
C028 C02A H02E 120.0 . . ?

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
O00O Si07 O00N C01B 84.3(8) . . . . ?
O00R Si07 O00N C01B -171.9(8) . . . . ?
O00S Si07 O00N C01B -97.0(11) . . . . ?
O00P Si07 O00N C01B -21.6(8) . . . . ?
O00O Si07 O00P C01I -81.3(8) . . . . ?
O00R Si07 O00P C01I 96.8(9) . . . . ?
O00S Si07 O00P C01I 177.3(7) . . . . ?
O00N Si07 O00P C01I 22.2(7) . . . . ?
O00O Si09 O00Q C019 86.7(7) . . . . ?
O00V Si09 O00Q C019 -20.0(8) . . . . ?
O00T Si09 O00Q C019 -96.8(11) . . . . ?
O00U Si09 O00Q C019 -169.4(7) . . . . ?
O00O Si07 O00R C01G -81.4(8) . . . . ?
O00S Si07 O00R C01G 21.0(8) . . . . ?
O00N Si07 O00R C01G 176.2(8) . . . . ?
O00P Si07 O00R C01G 100.5(10) . . . . ?
O00O Si07 O00S C011 84.6(7) . . . . ?
O00R Si07 O00S C011 -20.3(7) . . . . ?
O00N Si07 O00S C011 -94.1(11) . . . . ?
O00P Si07 O00S C011 -170.1(7) . . . . ?
O00O Si09 O00T C012 82.3(7) . . . . ?
O00V Si09 O00T C012 -171.7(8) . . . . ?
O00U Si09 O00T C012 -22.4(8) . . . . ?
O00Q Si09 O00T C012 -94.2(11) . . . . ?
O00O Si09 O00U C015 -80.3(7) . . . . ?
O00V Si09 O00U C015 100.5(10) . . . . ?
O00T Si09 O00U C015 21.5(7) . . . . ?
O00Q Si09 O00U C015 178.5(7) . . . . ?
O00O Si09 O00V C01Q -81.5(9) . . . . ?
O00T Si09 O00V C01Q 177.5(9) . . . . ?
O00U Si09 O00V C01Q 97.8(11) . . . . ?
O00Q Si09 O00V C01Q 21.0(9) . . . . ?
Si07 O00N C01B C016 -164.9(11) . . . . ?
Si07 O00N C01B C01I 16.1(12) . . . . ?
C025 N00Y C01F N00Z -170.5(11) . . . . ?
C01Y N00Y C01F N00Z -3.9(17) . . . . ?
C025 N00Y C01F C01C 10.0(18) . . . . ?
C01Y N00Y C01F C01C 176.6(11) . . . . ?
C022 N00Z C01F N00Y 178.2(12) . . . . ?
C022 N00Z C01F C01C -2.2(17) . . . . ?
C020 C01C C01F N00Y -179.0(11) . . . . ?
C020 C01C C01F N00Z 1.5(16) . . . . ?
Si07 O00R C01G C01A 163.4(12) . . . . ?
Si07 O00R C01G C011 -16.8(13) . . . . ?
C01M C01A C01G O00R 179.6(12) . . . . ?
Cl03 C01A C01G O00R -1.0(19) . . . . ?
C01M C01A C01G C011 0(2) . . . . ?
Cl03 C01A C01G C011 179.1(9) . . . . ?
Si07 O00P C01I C01U 163.1(11) . . . . ?
Si07 O00P C01I C01B -17.7(12) . . . . ?
O00N C01B C01I O00P 1.1(15) . . . . ?
C016 C01B C01I O00P -177.9(11) . . . . ?
O00N C01B C01I C01U -179.7(11) . . . . ?
C016 C01B C01I C01U 1(2) . . . . ?
C01M C01H C01J C011 -2.7(19) . . . . ?
Cl08 C01H C01J C011 176.8(9) . . . . ?
C01M C01H C01J Cl06 178.3(10) . . . . ?
Cl08 C01H C01J Cl06 -2.2(16) . . . . ?
C01N C01K N010 C018 0.0 . . . . ?
C01K N010 C018 N013 -177.9(8) . . . . ?
C01K N010 C018 C024 0.0 . . . . ?
N013 C018 C024 C01O 177.7(8) . . . . ?
N010 C018 C024 C01O 0.0 . . . . ?
C018 C024 C01O C01N 0.0 . . . . ?
C024 C01O C01N C01K 0.0 . . . . ?
C024 C01O C01N C01T -177.6(8) . . . . ?
N010 C01K C01N C01O 0.0 . . . . ?
N010 C01K C01N C01T 177.8(8) . . . . ?
C019 C01E C01L C023 -1.5(19) . . . . ?
Cl0C C01E C01L C023 175.8(11) . . . . ?
C019 C01E C01L Cl0D 178.8(9) . . . . ?
Cl0C C01E C01L Cl0D -3.8(15) . . . . ?
C01G C01A C01M C01H 0.4(19) . . . . ?
Cl03 C01A C01M C01H -178.9(10) . . . . ?
C01G C01A C01M Cl0B -178.8(10) . . . . ?
Cl03 C01A C01M Cl0B 1.8(16) . . . . ?
C01J C01H C01M C01A 1.1(19) . . . . ?
Cl08 C01H C01M C01A -178.5(9) . . . . ?
C01J C01H C01M Cl0B -179.7(10) . . . . ?
Cl08 C01H C01M Cl0B 0.8(15) . . . . ?
Si09 O00V C01Q C021 164.4(12) . . . . ?
Si09 O00V C01Q C019 -17.3(13) . . . . ?
C01O C01N C01T C028 65.5(12) . . . . ?
C01K C01N C01T C028 -112.2(9) . . . . ?
C01O C01N C01T C01P -61.0(11) . . . . ?
C01K C01N C01T C01P 121.3(8) . . . . ?
C022 C01P C01T C01N -98.3(13) . . . . ?
C020 C01P C01T C01N 79.8(14) . . . . ?
C022 C01P C01T C028 134.2(11) . . . . ?
C020 C01P C01T C028 -47.7(16) . . . . ?
O00P C01I C01U C01R 179.4(11) . . . . ?
C01B C01I C01U C01R 0(2) . . . . ?
O00P C01I C01U Cl01 -0.6(19) . . . . ?
C01B C01I C01U Cl01 -179.8(10) . . . . ?
C017 C01R C01U C01I -1.4(19) . . . . ?
Cl02 C01R C01U C01I 178.9(10) . . . . ?
C017 C01R C01U Cl01 178.7(10) . . . . ?
Cl02 C01R C01U Cl01 -1.0(16) . . . . ?
C012 C01D C01W C01X -0.9(19) . . . . ?
Cl04 C01D C01W C01X 178.2(10) . . . . ?
C012 C01D C01W Cl0E -178.7(9) . . . . ?
Cl04 C01D C01W Cl0E 0.4(16) . . . . ?
C01D C01W C01X C01S 1(2) . . . . ?
Cl0E C01W C01X C01S 179.0(10) . . . . ?
C01D C01W C01X Cl0G -179.6(9) . . . . ?
Cl0E C01W C01X Cl0G -1.9(16) . . . . ?
C015 C01S C01X C01W -1(2) . . . . ?
Cl0F C01S C01X C01W 179.9(11) . . . . ?
C015 C01S C01X Cl0G 179.6(10) . . . . ?
Cl0F C01S C01X Cl0G 0.9(16) . . . . ?
Si07 O00S C011 C01J -162.4(10) . . . . ?
Si07 O00S C011 C01G 14.8(12) . . . . ?
C01H C01J C011 O00S 180.0(11) . . . . ?
Cl06 C01J C011 O00S -1.0(18) . . . . ?
C01H C01J C011 C01G 2.9(18) . . . . ?
Cl06 C01J C011 C01G -178.1(9) . . . . ?
O00R C01G C011 O00S 1.2(15) . . . . ?
C01A C01G C011 O00S -178.9(11) . . . . ?
O00R C01G C011 C01J 178.7(10) . . . . ?
C01A C01G C011 C01J -1.5(19) . . . . ?
Si09 O00T C012 C01D -162.5(10) . . . . ?
Si09 O00T C012 C015 17.4(12) . . . . ?
C01W C01D C012 O00T -179.5(11) . . . . ?
Cl04 C01D C012 O00T 1.4(18) . . . . ?
C01W C01D C012 C015 0.6(18) . . . . ?
Cl04 C01D C012 C015 -178.5(10) . . . . ?
N010 C018 N013 C01Z 16.1(13) . . . . ?
C024 C018 N013 C01Z -161.7(8) . . . . ?
N010 C018 N013 C01V -177.0(8) . . . . ?
C024 C018 N013 C01V 5.2(13) . . . . ?
Si09 O00U C015 C01S 163.7(10) . . . . ?
Si09 O00U C015 C012 -16.4(12) . . . . ?
C01X C01S C015 O00U -179.2(11) . . . . ?
Cl0F C01S C015 O00U -0.4(18) . . . . ?
C01X C01S C015 C012 0.9(18) . . . . ?
Cl0F C01S C015 C012 179.7(10) . . . . ?
O00T C012 C015 O00U -0.4(14) . . . . ?
C01D C012 C015 O00U 179.5(10) . . . . ?
O00T C012 C015 C01S 179.5(10) . . . . ?
C01D C012 C015 C01S -0.6(19) . . . . ?
O00N C01B C016 C017 179.4(11) . . . . ?
C01I C01B C016 C017 -1.7(19) . . . . ?
O00N C01B C016 Cl0A 1.8(19) . . . . ?
C01I C01B C016 Cl0A -179.3(10) . . . . ?
C01U C01R C017 C016 1(2) . . . . ?
Cl02 C01R C017 C016 -179.4(10) . . . . ?
C01U C01R C017 Cl05 -177.6(9) . . . . ?
Cl02 C01R C017 Cl05 2.1(16) . . . . ?
C01B C016 C017 C01R 0.6(19) . . . . ?
Cl0A C016 C017 C01R 178.1(10) . . . . ?
C01B C016 C017 Cl05 179.1(9) . . . . ?
Cl0A C016 C017 Cl05 -3.3(16) . . . . ?
Si09 O00Q C019 C01E -164.9(10) . . . . ?
Si09 O00Q C019 C01Q 14.1(12) . . . . ?
C01L C01E C019 O00Q 180.0(11) . . . . ?
Cl0C C01E C019 O00Q 2.5(17) . . . . ?
C01L C01E C019 C01Q 1.1(18) . . . . ?
Cl0C C01E C019 C01Q -176.4(10) . . . . ?
O00V C01Q C019 O00Q 1.4(15) . . . . ?
C021 C01Q C019 O00Q 180.0(11) . . . . ?
O00V C01Q C019 C01E -179.5(11) . . . . ?
C021 C01Q C019 C01E -1.0(19) . . . . ?
C01F C01C C020 C01P 0.3(19) . . . . ?
C022 C01P C020 C01C -1.4(19) . . . . ?
C01T C01P C020 C01C -179.5(11) . . . . ?
O00V C01Q C021 C023 179.5(13) . . . . ?
C019 C01Q C021 C023 1(2) . . . . ?
O00V C01Q C021 Cl0I -6(2) . . . . ?
C019 C01Q C021 Cl0I 176.1(10) . . . . ?
C01F N00Z C022 C01P 1.1(19) . . . . ?
C020 C01P C022 N00Z 0.7(19) . . . . ?
C01T C01P C022 N00Z 179.0(11) . . . . ?
C01E C01L C023 C021 2(2) . . . . ?
Cl0D C01L C023 C021 -178.5(10) . . . . ?
C01E C01L C023 Cl0H -179.8(10) . . . . ?
Cl0D C01L C023 Cl0H -0.2(17) . . . . ?
C01Q C021 C023 C01L -2(2) . . . . ?
Cl0I C021 C023 C01L -176.4(11) . . . . ?
C01Q C021 C023 Cl0H 180.0(11) . . . . ?
Cl0I C021 C023 Cl0H 5.3(17) . . . . ?
C01N C01T C028 C026 -171.2(8) . . . . ?
C01P C01T C028 C026 -45.3(12) . . . . ?
C01N C01T C028 C02A 13.3(13) . . . . ?
C01P C01T C028 C02A 139.2(9) . . . . ?
C02A C028 C026 C029 0.0 . . . . ?
C01T C028 C026 C029 -175.6(9) . . . . ?
C028 C026 C029 C027 0.0 . . . . ?
C026 C029 C027 F014 -179.6(11) . . . . ?
C026 C029 C027 C02D 0.0 . . . . ?
F014 C027 C02D C02A 179.6(12) . . . . ?
C029 C027 C02D C02A 0.0 . . . . ?
C027 C02D C02A C028 0.0 . . . . ?
C026 C028 C02A C02D 0.0 . . . . ?
C01T C028 C02A C02D 175.5(9) . . . . ?

####################################################################### 
# 
# 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_mo_dh301_0ma
_database_code_depnum_ccdc_archive 'CCDC 2091082'
loop_
_audit_author_name
_audit_author_address
'Deborah Hartmann'
;Heidelberg University
Germany
;
_audit_update_record             
;
2021-06-28 deposited with the CCDC.	2021-07-27 downloaded from the CCDC.
;
_vrf_PLAT340_mo_dh301_0ma        
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01072 Ang.  
RESPONSE: Low quality of the crystal resulted in bad diffraction and poor data
quality.
;
_audit_creation_date             2021-02-24

loop_
_audit_author_email
deborah.hartmann@aci.uni-heidelberg.de
_diffrn_source_power             0.07
_audit_creation_method           
;
FinalCif V85 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_sum            'C30 H16 Cl8 N O4 P Si'
_chemical_formula_moiety         '2(C15 H8 Cl4 N0.5 O2 P0.5 Si0.5)'
_exptl_crystal_colour_primary    colourless
_chemical_formula_weight         797.10
_chemical_melting_point          ?
_olex2_date_sample_data_collection 2019-12-05
_olex2_date_sample_submission    2019-12-05
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C01B(H01A,H01B), C01P(H01C,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 C01D(H01D), C01F(H01F), C01J(H01J), C01K(H01K), C01M(H01M), C01S(H01S),
 C01U(H01U), C01V(H01V), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021),
 C022(H022), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C029(H029), C02B(H02B), C02C(H02C), C02D(H02D), C02E(H02E),
 C02F(H02F), C02G(H02G), C02H(H02H), C02I(H02I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   23.136(4)
_cell_length_b                   12.559(2)
_cell_length_c                   24.311(4)
_cell_angle_alpha                90
_cell_angle_beta                 115.803(6)
_cell_angle_gamma                90
_cell_volume                     6360.0(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.0
_cell_measurement_reflns_used    8901
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      23.35
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_recrystallization_method ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6785
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1584 before and 0.0842 after correction.
The Ratio of minimum to maximum transmission is 0.9102.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_shelx_estimated_absorpt_T_min   0.909
_shelx_estimated_absorpt_T_max   0.941
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_special_details           ?
_diffrn_ambient_temperature      100.0
_diffrn_ambient_environment      N~2~
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'mirror optics'
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
_diffrn_radiation_probe          x-ray
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_source_current           1.4
_diffrn_detector                 CPAD
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_detector_area_resol_mean 7.41
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_reflns_number            115559
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_theta_min         1.861
_diffrn_reflns_theta_max         28.038
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_measured_fraction_theta_max 0.846
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.846
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.846
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13044
_reflns_number_gt                10400
_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.
 
 _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       'SAINT V8.38A (2016)'
_computing_data_reduction        'SAINT V8.38A (2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_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)+111.0829P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13044
_refine_ls_number_parameters     811
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.0956
_refine_ls_wR_factor_ref         0.1971
_refine_ls_wR_factor_gt          0.1757
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.782
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .

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'
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'
P P 0.1023 0.0942 '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'

_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_
_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
Cl01 Cl 0.40771(7) 0.91954(14) 0.49723(8) 0.0257(4) Uani 1 1 d . . . . .
Cl02 Cl 0.42584(8) 1.08081(14) 0.40265(8) 0.0254(3) Uani 1 1 d . . . . .
Cl03 Cl -0.08998(7) 0.40324(14) 0.49225(8) 0.0264(4) Uani 1 1 d . . . . .
Cl04 Cl -0.07931(8) 0.57000(14) 0.39502(8) 0.0268(4) Uani 1 1 d . . . . .
Cl05 Cl -0.02074(8) 0.18446(14) 0.51435(8) 0.0291(4) Uani 1 1 d . . . . .
Cl06 Cl 0.45483(8) 0.68400(14) 0.50552(8) 0.0271(4) Uani 1 1 d . . . . .
Cl07 Cl 0.53297(8) 0.62126(14) 0.43112(9) 0.0285(4) Uani 1 1 d . . . . .
Cl08 Cl 0.05780(9) 0.13535(14) 0.43870(9) 0.0307(4) Uani 1 1 d . . . . .
Cl09 Cl 0.75269(8) 1.00182(16) 0.48729(8) 0.0307(4) Uani 1 1 d . . . . .
Cl0A Cl 0.08963(8) 0.73769(14) 0.20767(8) 0.0282(4) Uani 1 1 d . . . . .
Cl0B Cl 0.60468(8) 1.21347(15) 0.21920(8) 0.0286(4) Uani 1 1 d . . . . .
P00C P 0.60860(8) 0.81489(14) 0.27562(8) 0.0216(4) Uani 1 1 d . . . . .
Cl0D Cl 0.20847(9) 0.86335(15) 0.29701(9) 0.0336(4) Uani 1 1 d . . . . .
P00E P 0.12226(8) 0.32933(15) 0.28044(9) 0.0235(4) Uani 1 1 d . . . . .
Cl0F Cl 0.24810(9) 0.57525(16) 0.48627(9) 0.0368(4) Uani 1 1 d . . . . .
Cl0G Cl 0.81192(8) 1.18942(17) 0.44140(9) 0.0353(4) Uani 1 1 d . . . . .
Cl0H Cl 0.29064(8) 0.77697(16) 0.43467(10) 0.0371(4) Uani 1 1 d . . . . .
Si Si 0.55581(8) 0.92532(15) 0.32079(9) 0.0195(4) Uani 1 1 d . . . . .
Si1 Si 0.06337(8) 0.44092(15) 0.32084(9) 0.0206(4) Uani 1 1 d . . . . .
Cl0K Cl 0.73839(9) 1.29183(18) 0.30703(10) 0.0427(5) Uani 1 1 d . . . . .
O00L O 0.0635(2) 0.3230(4) 0.3609(2) 0.0231(10) Uani 1 1 d . . . . .
O00M O 0.0647(2) 0.5523(4) 0.2768(2) 0.0212(10) Uani 1 1 d . . . . .
O00N O 0.5054(2) 0.9893(4) 0.3445(2) 0.0217(10) Uani 1 1 d . . . . .
O00O O 0.6235(2) 0.9548(4) 0.3896(2) 0.0226(10) Uani 1 1 d . . . . .
O00P O 0.5474(2) 0.8056(4) 0.3553(2) 0.0225(10) Uani 1 1 d . . . . .
O00Q O 0.0088(2) 0.4958(4) 0.3420(2) 0.0232(10) Uani 1 1 d . . . . .
O00R O 0.5644(2) 1.0371(4) 0.2816(2) 0.0229(10) Uani 1 1 d . . . . .
O00S O 0.1286(2) 0.4862(4) 0.3872(2) 0.0252(10) Uani 1 1 d . . . . .
N00T N 0.4860(2) 0.8858(5) 0.2358(3) 0.0223(12) Uani 1 1 d . . . . .
N00U N -0.0013(3) 0.3868(4) 0.2380(3) 0.0222(12) Uani 1 1 d . . . . .
C00V C 0.4876(3) 0.7990(5) 0.2012(3) 0.0199(13) Uani 1 1 d . . . . .
C00W C 0.4907(3) 0.9246(5) 0.3821(3) 0.0204(13) Uani 1 1 d . . . . .
C00X C -0.0014(3) 0.4306(5) 0.3827(3) 0.0202(13) Uani 1 1 d . . . . .
C00Y C 0.6212(3) 1.0792(5) 0.3153(3) 0.0195(13) Uani 1 1 d . . . . .
C00Z C -0.0452(3) 0.3747(5) 0.4530(3) 0.0201(13) Uani 1 1 d . . . . .
C010 C 0.1348(3) 0.3696(5) 0.2116(3) 0.0231(14) Uani 1 1 d . . . . .
C011 C 0.4454(3) 0.8796(5) 0.4522(3) 0.0216(14) Uani 1 1 d . . . . .
C012 C 0.0296(3) 0.3333(5) 0.3939(3) 0.0200(13) Uani 1 1 d . . . . .
C013 C 0.6537(3) 1.0341(5) 0.3748(3) 0.0194(13) Uani 1 1 d . . . . .
C014 C 0.0044(3) 0.2957(5) 0.2097(3) 0.0230(14) Uani 1 1 d . . . . .
C015 C 0.5142(3) 0.8228(6) 0.3883(3) 0.0222(14) Uani 1 1 d . . . . .
C016 C 0.4682(3) 0.7763(6) 0.4584(3) 0.0231(14) Uani 1 1 d . . . . .
C017 C 0.4554(3) 0.9534(5) 0.4136(3) 0.0212(14) Uani 1 1 d . . . . .
C018 C 0.5035(3) 0.7474(5) 0.4263(3) 0.0216(14) Uani 1 1 d . . . . .
C019 C -0.0393(3) 0.4517(6) 0.4117(3) 0.0233(14) Uani 1 1 d . . . . .
C01A C -0.0142(3) 0.2786(6) 0.4634(3) 0.0250(15) Uani 1 1 d . . . . .
C01B C 0.5438(3) 0.7309(5) 0.2303(3) 0.0218(14) Uani 1 1 d . . . . .
H01A H 0.553086 0.694061 0.199011 0.026 Uiso 1 1 calc R U . . .
H01B H 0.536404 0.676645 0.256048 0.026 Uiso 1 1 calc R U . . .
C01C C 0.1348(3) 0.6956(6) 0.2841(3) 0.0236(14) Uani 1 1 d . . . . .
C01D C 0.4357(3) 0.9483(5) 0.2106(3) 0.0215(14) Uani 1 1 d . . . . .
H01D H 0.432361 1.009067 0.232319 0.026 Uiso 1 1 calc R U . . .
C01E C 0.1165(3) 0.6096(5) 0.3087(3) 0.0219(14) Uani 1 1 d . . . . .
C01F C 0.4402(3) 0.7744(6) 0.1426(3) 0.0237(14) Uani 1 1 d . . . . .
H01F H 0.444228 0.714040 0.120967 0.028 Uiso 1 1 calc R U . . .
C01G C 0.7136(3) 1.0663(6) 0.4154(3) 0.0251(15) Uani 1 1 d . . . . .
C01H C 0.6314(3) 0.8797(6) 0.2200(3) 0.0236(14) Uani 1 1 d . . . . .
C01I C 0.6698(3) 0.7261(5) 0.3238(3) 0.0232(14) Uani 1 1 d . . . . .
C01J C 0.3893(3) 0.8382(6) 0.1182(3) 0.0251(15) Uani 1 1 d . . . . .
H01J H 0.355620 0.824206 0.078863 0.030 Uiso 1 1 calc R U . . .
C01K C -0.0893(3) 0.3295(6) 0.1168(3) 0.0260(15) Uani 1 1 d . . . . .
H01K H -0.118892 0.312207 0.076189 0.031 Uiso 1 1 calc R U . . .
C01L C 0.0231(3) 0.2569(6) 0.4329(3) 0.0213(13) Uani 1 1 d . . . . .
C01M C -0.0386(3) 0.2666(6) 0.1498(3) 0.0244(14) Uani 1 1 d . . . . .
H01M H -0.031963 0.202535 0.132502 0.029 Uiso 1 1 calc R U . . .
C01N C 0.6467(3) 1.1588(6) 0.2938(3) 0.0247(15) Uani 1 1 d . . . . .
C01O C 0.2239(3) 0.7131(6) 0.3862(3) 0.0253(15) Uani 1 1 d . . . . .
C01P C 0.0613(3) 0.2309(5) 0.2467(3) 0.0226(14) Uani 1 1 d . . . . .
H01C H 0.071936 0.181293 0.220812 0.027 Uiso 1 1 calc R U . . .
H01E H 0.054681 0.189819 0.278225 0.027 Uiso 1 1 calc R U . . .
C01Q C 0.7064(3) 1.1939(6) 0.3341(3) 0.0267(15) Uani 1 1 d . . . . .
C01R C 0.1516(3) 0.5723(5) 0.3711(3) 0.0222(14) Uani 1 1 d . . . . .
C01S C -0.0956(3) 0.4214(6) 0.1458(3) 0.0258(15) Uani 1 1 d . . . . .
H01S H -0.130609 0.467848 0.124205 0.031 Uiso 1 1 calc R U . . .
C01T C 0.1886(3) 0.7498(6) 0.3245(4) 0.0267(15) Uani 1 1 d . . . . .
C01U C 0.7023(3) 0.9991(6) 0.2046(4) 0.0279(15) Uani 1 1 d . . . . .
H01U H 0.741336 1.038257 0.221894 0.033 Uiso 1 1 calc R U . . .
C01V C 0.6929(3) 0.7250(6) 0.3912(4) 0.0287(16) Uani 1 1 d . . . . .
H01V H 0.674435 0.772361 0.409600 0.034 Uiso 1 1 calc R U . . .
C01W C 0.1907(3) 0.2642(6) 0.3378(3) 0.0274(15) Uani 1 1 d . . . . .
C01X C 0.1683(3) 0.3047(6) 0.1900(4) 0.0319(17) Uani 1 1 d . . . . .
H01X H 0.187010 0.240681 0.210956 0.038 Uiso 1 1 calc R U . . .
C01Y C 0.5937(3) 0.8858(6) 0.1547(4) 0.0294(16) Uani 1 1 d . . . . .
H01Y H 0.555971 0.843550 0.136990 0.035 Uiso 1 1 calc R U . . .
C01Z C 0.7385(3) 1.1473(6) 0.3935(3) 0.0266(15) Uani 1 1 d . . . . .
C020 C 0.1752(4) 0.3338(7) 0.1348(4) 0.0351(18) Uani 1 1 d . . . . .
H020 H 0.197863 0.287322 0.120247 0.042 Uiso 1 1 calc R U . . .
C021 C 0.6931(3) 0.6563(6) 0.2931(4) 0.0288(16) Uani 1 1 d . . . . .
H021 H 0.677269 0.656266 0.249908 0.035 Uiso 1 1 calc R U . . .
C022 C 0.1085(4) 0.4616(6) 0.1787(4) 0.0323(17) Uani 1 1 d . . . . .
H022 H 0.084565 0.507306 0.192227 0.039 Uiso 1 1 calc R U . . .
C023 C 0.1498(3) 0.4268(7) 0.1033(4) 0.0327(17) Uani 1 1 d . . . . .
H023 H 0.155431 0.445818 0.068119 0.039 Uiso 1 1 calc R U . . .
C024 C -0.0516(3) 0.4485(6) 0.2066(4) 0.0269(15) Uani 1 1 d . . . . .
H024 H -0.058351 0.511199 0.224923 0.032 Uiso 1 1 calc R U . . .
C025 C 0.3870(3) 0.9274(6) 0.1525(3) 0.0275(15) Uani 1 1 d . . . . .
H025 H 0.351357 0.974421 0.135688 0.033 Uiso 1 1 calc R U . . .
C026 C 0.6859(3) 0.9373(6) 0.2441(4) 0.0295(16) Uani 1 1 d . . . . .
H026 H 0.712718 0.936246 0.286842 0.035 Uiso 1 1 calc R U . . .
C027 C 0.6633(3) 1.0064(6) 0.1392(4) 0.0305(17) Uani 1 1 d . . . . .
H027 H 0.676111 1.049821 0.114444 0.037 Uiso 1 1 calc R U . . .
C028 C 0.7629(3) 0.5848(6) 0.3962(4) 0.0333(18) Uani 1 1 d . . . . .
H028 H 0.793693 0.532790 0.419313 0.040 Uiso 1 1 calc R U . . .
C029 C 0.7405(3) 0.6563(6) 0.4270(4) 0.0323(17) Uani 1 1 d . . . . .
H029 H 0.757361 0.656979 0.470324 0.039 Uiso 1 1 calc R U . . .
C02A C 0.2059(3) 0.6232(6) 0.4098(3) 0.0265(15) Uani 1 1 d . . . . .
C02B C 0.2007(4) 0.1555(6) 0.3384(4) 0.0325(17) Uani 1 1 d . . . . .
H02B H 0.169707 0.111346 0.308217 0.039 Uiso 1 1 calc R U . . .
C02C C 0.7406(3) 0.5875(6) 0.3302(4) 0.0337(18) Uani 1 1 d . . . . .
H02C H 0.759439 0.540235 0.312103 0.040 Uiso 1 1 calc R U . . .
C02D C 0.2983(3) 0.1751(7) 0.4279(4) 0.0335(17) Uani 1 1 d . . . . .
H02D H 0.334720 0.143245 0.459779 0.040 Uiso 1 1 calc R U . . .
C02E C 0.2357(3) 0.3284(6) 0.3829(4) 0.0316(17) Uani 1 1 d . . . . .
H02E H 0.228805 0.403002 0.382322 0.038 Uiso 1 1 calc R U . . .
C02F C 0.6091(4) 0.9507(7) 0.1150(4) 0.0335(17) Uani 1 1 d . . . . .
H02F H 0.581557 0.954023 0.072482 0.040 Uiso 1 1 calc R U . . .
C02G C 0.2899(3) 0.2845(7) 0.4282(4) 0.0357(18) Uani 1 1 d . . . . .
H02G H 0.320889 0.327955 0.458947 0.043 Uiso 1 1 calc R U . . .
C02H C 0.1159(4) 0.4909(7) 0.1248(4) 0.0374(19) Uani 1 1 d . . . . .
H02H H 0.097205 0.555027 0.103886 0.045 Uiso 1 1 calc R U . . .
C02I C 0.2550(4) 0.1117(7) 0.3825(4) 0.0376(19) Uani 1 1 d . . . . .
H02I H 0.263002 0.037662 0.381825 0.045 Uiso 1 1 calc R U . . .


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
Cl01 C011 1.743(6) . ?
Cl02 C017 1.715(7) . ?
Cl03 C00Z 1.724(6) . ?
Cl04 C019 1.703(7) . ?
Cl05 C01A 1.765(7) . ?
Cl06 C016 1.751(7) . ?
Cl07 C018 1.709(7) . ?
Cl08 C01L 1.702(7) . ?
Cl09 C01G 1.775(8) . ?
Cl0A C01C 1.770(7) . ?
Cl0B C01N 1.780(7) . ?
P00C Si 2.406(2) . ?
P00C C01B 1.771(7) . ?
P00C C01H 1.841(7) . ?
P00C C01I 1.783(7) . ?
Cl0D C01T 1.719(7) . ?
P00E Si1 2.439(3) . ?
P00E C010 1.888(7) . ?
P00E C01P 1.784(7) . ?
P00E C01W 1.788(7) . ?
Cl0F C02A 1.786(8) . ?
Cl0G C01Z 1.672(7) . ?
Cl0H C01O 1.683(7) . ?
Si O00N 1.709(5) . ?
Si O00O 1.763(5) . ?
Si O00P 1.774(5) . ?
Si O00R 1.755(5) . ?
Si N00T 2.053(6) . ?
Si1 O00L 1.772(5) . ?
Si1 O00M 1.770(5) . ?
Si1 O00Q 1.702(5) . ?
Si1 O00S 1.756(5) . ?
Si1 N00U 2.033(6) . ?
Cl0K C01Q 1.709(7) . ?
O00L C012 1.349(7) . ?
O00M C01E 1.321(8) . ?
O00N C00W 1.372(8) . ?
O00O C013 1.353(8) . ?
O00P C015 1.347(8) . ?
O00Q C00X 1.381(8) . ?
O00R C00Y 1.319(8) . ?
O00S C01R 1.336(8) . ?
N00T C00V 1.388(9) . ?
N00T C01D 1.315(8) . ?
N00U C014 1.371(9) . ?
N00U C024 1.328(9) . ?
C00V C01B 1.456(9) . ?
C00V C01F 1.403(9) . ?
C00W C015 1.372(10) . ?
C00W C017 1.389(9) . ?
C00X C012 1.382(9) . ?
C00X C019 1.371(9) . ?
C00Y C013 1.426(9) . ?
C00Y C01N 1.375(9) . ?
C00Z C019 1.442(9) . ?
C00Z C01A 1.369(10) . ?
C010 C01X 1.376(9) . ?
C010 C022 1.387(10) . ?
C011 C016 1.384(10) . ?
C011 C017 1.407(10) . ?
C012 C01L 1.402(10) . ?
C013 C01G 1.367(9) . ?
C014 C01M 1.409(10) . ?
C014 C01P 1.473(9) . ?
C015 C018 1.418(9) . ?
C016 C018 1.399(9) . ?
C01A C01L 1.389(9) . ?
C01B H01A 0.9900 . ?
C01B H01B 0.9900 . ?
C01C C01E 1.388(9) . ?
C01C C01T 1.384(10) . ?
C01D H01D 0.9500 . ?
C01D C025 1.394(10) . ?
C01E C01R 1.452(10) . ?
C01F H01F 0.9500 . ?
C01F C01J 1.331(10) . ?
C01G C01Z 1.386(10) . ?
C01H C01Y 1.443(10) . ?
C01H C026 1.347(9) . ?
C01I C01V 1.486(10) . ?
C01I C021 1.401(10) . ?
C01J H01J 0.9500 . ?
C01J C025 1.413(10) . ?
C01K H01K 0.9500 . ?
C01K C01M 1.351(10) . ?
C01K C01S 1.393(10) . ?
C01M H01M 0.9500 . ?
C01N C01Q 1.372(9) . ?
C01O C01T 1.436(11) . ?
C01O C02A 1.410(10) . ?
C01P H01C 0.9900 . ?
C01P H01E 0.9900 . ?
C01Q C01Z 1.430(11) . ?
C01R C02A 1.358(9) . ?
C01S H01S 0.9500 . ?
C01S C024 1.423(10) . ?
C01U H01U 0.9500 . ?
C01U C026 1.410(10) . ?
C01U C027 1.450(11) . ?
C01V H01V 0.9500 . ?
C01V C029 1.372(10) . ?
C01W C02B 1.384(10) . ?
C01W C02E 1.394(10) . ?
C01X H01X 0.9500 . ?
C01X C020 1.465(11) . ?
C01Y H01Y 0.9500 . ?
C01Y C02F 1.422(10) . ?
C020 H020 0.9500 . ?
C020 C023 1.380(11) . ?
C021 H021 0.9500 . ?
C021 C02C 1.381(10) . ?
C022 H022 0.9500 . ?
C022 C02H 1.442(11) . ?
C023 H023 0.9500 . ?
C023 C02H 1.375(11) . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C026 H026 0.9500 . ?
C027 H027 0.9500 . ?
C027 C02F 1.329(10) . ?
C028 H028 0.9500 . ?
C028 C029 1.404(11) . ?
C028 C02C 1.457(12) . ?
C029 H029 0.9500 . ?
C02B H02B 0.9500 . ?
C02B C02I 1.362(10) . ?
C02C H02C 0.9500 . ?
C02D H02D 0.9500 . ?
C02D C02G 1.389(11) . ?
C02D C02I 1.376(11) . ?
C02E H02E 0.9500 . ?
C02E C02G 1.374(10) . ?
C02F H02F 0.9500 . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02I H02I 0.9500 . ?

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
C01B P00C Si 99.6(2) . . ?
C01B P00C C01H 104.0(3) . . ?
C01B P00C C01I 104.6(3) . . ?
C01H P00C Si 116.4(2) . . ?
C01I P00C Si 118.5(3) . . ?
C01I P00C C01H 111.0(3) . . ?
C010 P00E Si1 122.1(2) . . ?
C01P P00E Si1 96.6(2) . . ?
C01P P00E C010 100.0(3) . . ?
C01P P00E C01W 107.2(3) . . ?
C01W P00E Si1 114.1(3) . . ?
C01W P00E C010 112.8(3) . . ?
O00N Si P00C 168.81(19) . . ?
O00N Si O00O 92.1(2) . . ?
O00N Si O00P 90.4(2) . . ?
O00N Si O00R 93.6(2) . . ?
O00N Si N00T 95.7(2) . . ?
O00O Si P00C 97.85(17) . . ?
O00O Si O00P 87.9(2) . . ?
O00O Si N00T 172.0(2) . . ?
O00P Si P00C 84.84(16) . . ?
O00P Si N00T 94.1(2) . . ?
O00R Si P00C 90.75(17) . . ?
O00R Si O00O 94.8(2) . . ?
O00R Si O00P 175.1(2) . . ?
O00R Si N00T 82.7(2) . . ?
N00T Si P00C 74.62(16) . . ?
O00L Si1 P00E 82.75(16) . . ?
O00L Si1 N00U 95.1(2) . . ?
O00M Si1 P00E 92.89(17) . . ?
O00M Si1 O00L 175.4(2) . . ?
O00M Si1 N00U 82.2(2) . . ?
O00Q Si1 P00E 166.38(19) . . ?
O00Q Si1 O00L 89.8(2) . . ?
O00Q Si1 O00M 94.2(2) . . ?
O00Q Si1 O00S 92.6(2) . . ?
O00Q Si1 N00U 96.4(2) . . ?
O00S Si1 P00E 98.55(18) . . ?
O00S Si1 O00L 88.3(2) . . ?
O00S Si1 O00M 93.7(2) . . ?
O00S Si1 N00U 170.4(2) . . ?
N00U Si1 P00E 73.06(17) . . ?
C012 O00L Si1 112.6(4) . . ?
C01E O00M Si1 109.0(4) . . ?
C00W O00N Si 110.5(4) . . ?
C013 O00O Si 104.5(4) . . ?
C015 O00P Si 110.8(4) . . ?
C00X O00Q Si1 110.9(4) . . ?
C00Y O00R Si 107.6(4) . . ?
C01R O00S Si1 106.6(4) . . ?
C00V N00T Si 125.7(4) . . ?
C01D N00T Si 118.3(5) . . ?
C01D N00T C00V 116.0(6) . . ?
C014 N00U Si1 125.8(5) . . ?
C024 N00U Si1 117.2(5) . . ?
C024 N00U C014 116.8(6) . . ?
N00T C00V C01B 114.9(6) . . ?
N00T C00V C01F 125.0(6) . . ?
C01F C00V C01B 120.2(6) . . ?
O00N C00W C015 115.0(6) . . ?
O00N C00W C017 126.2(6) . . ?
C015 C00W C017 118.8(6) . . ?
O00Q C00X C012 115.4(5) . . ?
C019 C00X O00Q 127.0(6) . . ?
C019 C00X C012 117.6(6) . . ?
O00R C00Y C013 114.4(6) . . ?
O00R C00Y C01N 122.2(6) . . ?
C01N C00Y C013 123.4(6) . . ?
C019 C00Z Cl03 120.4(5) . . ?
C01A C00Z Cl03 118.2(5) . . ?
C01A C00Z C019 121.3(6) . . ?
C01X C010 P00E 120.6(6) . . ?
C01X C010 C022 116.9(7) . . ?
C022 C010 P00E 122.4(5) . . ?
C016 C011 Cl01 118.3(5) . . ?
C016 C011 C017 121.5(6) . . ?
C017 C011 Cl01 120.1(5) . . ?
O00L C012 C00X 110.7(6) . . ?
O00L C012 C01L 126.7(6) . . ?
C00X C012 C01L 122.6(6) . . ?
O00O C013 C00Y 117.2(6) . . ?
O00O C013 C01G 120.3(6) . . ?
C01G C013 C00Y 122.5(6) . . ?
N00U C014 C01M 123.8(6) . . ?
N00U C014 C01P 114.2(6) . . ?
C01M C014 C01P 121.9(6) . . ?
O00P C015 C00W 112.7(6) . . ?
O00P C015 C018 125.9(6) . . ?
C00W C015 C018 121.4(6) . . ?
C011 C016 Cl06 121.5(5) . . ?
C011 C016 C018 118.1(6) . . ?
C018 C016 Cl06 120.3(6) . . ?
C00W C017 Cl02 116.6(5) . . ?
C00W C017 C011 120.2(6) . . ?
C011 C017 Cl02 123.2(5) . . ?
C015 C018 Cl07 119.1(5) . . ?
C016 C018 Cl07 121.0(5) . . ?
C016 C018 C015 119.9(6) . . ?
C00X C019 Cl04 116.7(5) . . ?
C00X C019 C00Z 120.3(6) . . ?
C00Z C019 Cl04 123.0(5) . . ?
C00Z C01A Cl05 121.5(5) . . ?
C00Z C01A C01L 118.1(6) . . ?
C01L C01A Cl05 120.4(6) . . ?
P00C C01B H01A 110.4 . . ?
P00C C01B H01B 110.4 . . ?
C00V C01B P00C 106.7(5) . . ?
C00V C01B H01A 110.4 . . ?
C00V C01B H01B 110.4 . . ?
H01A C01B H01B 108.6 . . ?
C01E C01C Cl0A 122.3(5) . . ?
C01T C01C Cl0A 122.3(6) . . ?
C01T C01C C01E 115.3(7) . . ?
N00T C01D H01D 119.3 . . ?
N00T C01D C025 121.4(6) . . ?
C025 C01D H01D 119.3 . . ?
O00M C01E C01C 122.6(6) . . ?
O00M C01E C01R 113.0(6) . . ?
C01C C01E C01R 124.4(6) . . ?
C00V C01F H01F 121.0 . . ?
C01J C01F C00V 118.0(6) . . ?
C01J C01F H01F 121.0 . . ?
C013 C01G Cl09 119.9(5) . . ?
C013 C01G C01Z 113.6(7) . . ?
C01Z C01G Cl09 126.5(5) . . ?
C01Y C01H P00C 127.1(5) . . ?
C026 C01H P00C 115.5(6) . . ?
C026 C01H C01Y 116.9(7) . . ?
C01V C01I P00C 122.1(5) . . ?
C021 C01I P00C 114.9(5) . . ?
C021 C01I C01V 123.0(6) . . ?
C01F C01J H01J 121.1 . . ?
C01F C01J C025 117.9(6) . . ?
C025 C01J H01J 121.1 . . ?
C01M C01K H01K 122.0 . . ?
C01M C01K C01S 116.1(6) . . ?
C01S C01K H01K 122.0 . . ?
C012 C01L Cl08 119.0(5) . . ?
C01A C01L Cl08 120.8(6) . . ?
C01A C01L C012 120.1(6) . . ?
C014 C01M H01M 119.9 . . ?
C01K C01M C014 120.1(7) . . ?
C01K C01M H01M 119.9 . . ?
C00Y C01N Cl0B 122.2(5) . . ?
C01Q C01N Cl0B 122.6(6) . . ?
C01Q C01N C00Y 115.3(7) . . ?
C01T C01O Cl0H 120.7(5) . . ?
C02A C01O Cl0H 116.1(6) . . ?
C02A C01O C01T 123.3(6) . . ?
P00E C01P H01C 111.3 . . ?
P00E C01P H01E 111.3 . . ?
C014 C01P P00E 102.4(5) . . ?
C014 C01P H01C 111.3 . . ?
C014 C01P H01E 111.3 . . ?
H01C C01P H01E 109.2 . . ?
C01N C01Q Cl0K 115.2(6) . . ?
C01N C01Q C01Z 120.7(6) . . ?
C01Z C01Q Cl0K 124.1(5) . . ?
O00S C01R C01E 116.9(6) . . ?
O00S C01R C02A 123.1(7) . . ?
C02A C01R C01E 120.0(6) . . ?
C01K C01S H01S 118.7 . . ?
C01K C01S C024 122.6(6) . . ?
C024 C01S H01S 118.7 . . ?
C01C C01T Cl0D 116.3(6) . . ?
C01C C01T C01O 120.6(6) . . ?
C01O C01T Cl0D 123.0(5) . . ?
C026 C01U H01U 118.0 . . ?
C026 C01U C027 123.9(6) . . ?
C027 C01U H01U 118.0 . . ?
C01I C01V H01V 119.7 . . ?
C029 C01V C01I 120.6(7) . . ?
C029 C01V H01V 119.7 . . ?
C02B C01W P00E 123.2(6) . . ?
C02B C01W C02E 119.8(7) . . ?
C02E C01W P00E 117.0(6) . . ?
C010 C01X H01X 119.8 . . ?
C010 C01X C020 120.4(7) . . ?
C020 C01X H01X 119.8 . . ?
C01H C01Y H01Y 117.7 . . ?
C02F C01Y C01H 124.6(7) . . ?
C02F C01Y H01Y 117.7 . . ?
C01G C01Z Cl0G 115.5(6) . . ?
C01G C01Z C01Q 124.6(6) . . ?
C01Q C01Z Cl0G 119.9(5) . . ?
C01X C020 H020 119.0 . . ?
C023 C020 C01X 122.0(7) . . ?
C023 C020 H020 119.0 . . ?
C01I C021 H021 122.4 . . ?
C02C C021 C01I 115.1(7) . . ?
C02C C021 H021 122.4 . . ?
C010 C022 H022 118.6 . . ?
C010 C022 C02H 122.8(7) . . ?
C02H C022 H022 118.6 . . ?
C020 C023 H023 121.3 . . ?
C02H C023 C020 117.4(7) . . ?
C02H C023 H023 121.3 . . ?
N00U C024 C01S 120.6(7) . . ?
N00U C024 H024 119.7 . . ?
C01S C024 H024 119.7 . . ?
C01D C025 C01J 121.8(6) . . ?
C01D C025 H025 119.1 . . ?
C01J C025 H025 119.1 . . ?
C01H C026 C01U 118.6(7) . . ?
C01H C026 H026 120.7 . . ?
C01U C026 H026 120.7 . . ?
C01U C027 H027 121.0 . . ?
C02F C027 C01U 118.0(7) . . ?
C02F C027 H027 121.0 . . ?
C029 C028 H028 118.7 . . ?
C029 C028 C02C 122.5(7) . . ?
C02C C028 H028 118.7 . . ?
C01V C029 C028 116.3(7) . . ?
C01V C029 H029 121.8 . . ?
C028 C029 H029 121.8 . . ?
C01O C02A Cl0F 124.7(5) . . ?
C01R C02A Cl0F 118.9(6) . . ?
C01R C02A C01O 116.3(7) . . ?
C01W C02B H02B 120.0 . . ?
C02I C02B C01W 120.0(8) . . ?
C02I C02B H02B 120.0 . . ?
C021 C02C C028 122.2(7) . . ?
C021 C02C H02C 118.9 . . ?
C028 C02C H02C 118.9 . . ?
C02G C02D H02D 119.2 . . ?
C02I C02D H02D 119.2 . . ?
C02I C02D C02G 121.5(8) . . ?
C01W C02E H02E 119.7 . . ?
C02G C02E C01W 120.6(7) . . ?
C02G C02E H02E 119.7 . . ?
C01Y C02F H02F 121.1 . . ?
C027 C02F C01Y 117.9(7) . . ?
C027 C02F H02F 121.1 . . ?
C02D C02G H02G 120.9 . . ?
C02E C02G C02D 118.2(8) . . ?
C02E C02G H02G 120.9 . . ?
C022 C02H H02H 119.7 . . ?
C023 C02H C022 120.6(8) . . ?
C023 C02H H02H 119.7 . . ?
C02B C02I C02D 119.8(8) . . ?
C02B C02I H02I 120.1 . . ?
C02D C02I H02I 120.1 . . ?

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
Cl01 C011 C016 Cl06 4.8(8) . . . . ?
Cl01 C011 C016 C018 -174.4(5) . . . . ?
Cl01 C011 C017 Cl02 -6.1(8) . . . . ?
Cl01 C011 C017 C00W 174.0(5) . . . . ?
Cl03 C00Z C019 Cl04 -4.5(8) . . . . ?
Cl03 C00Z C019 C00X 177.1(5) . . . . ?
Cl03 C00Z C01A Cl05 1.3(8) . . . . ?
Cl03 C00Z C01A C01L -178.5(5) . . . . ?
Cl05 C01A C01L Cl08 5.6(8) . . . . ?
Cl05 C01A C01L C012 -178.1(5) . . . . ?
Cl06 C016 C018 Cl07 1.2(8) . . . . ?
Cl06 C016 C018 C015 -179.9(5) . . . . ?
Cl09 C01G C01Z Cl0G -2.1(9) . . . . ?
Cl09 C01G C01Z C01Q 177.1(6) . . . . ?
Cl0A C01C C01E O00M 0.9(9) . . . . ?
Cl0A C01C C01E C01R -179.7(5) . . . . ?
Cl0A C01C C01T Cl0D 1.7(8) . . . . ?
Cl0A C01C C01T C01O 179.9(5) . . . . ?
Cl0B C01N C01Q Cl0K -1.5(8) . . . . ?
Cl0B C01N C01Q C01Z -179.7(5) . . . . ?
P00C Si O00N C00W 71.4(11) . . . . ?
P00C Si O00O C013 80.7(4) . . . . ?
P00C Si O00P C015 -177.1(4) . . . . ?
P00C Si O00R C00Y -86.6(4) . . . . ?
P00C C01H C01Y C02F 169.7(6) . . . . ?
P00C C01H C026 C01U -172.7(5) . . . . ?
P00C C01I C01V C029 -179.5(6) . . . . ?
P00C C01I C021 C02C 179.9(5) . . . . ?
P00E Si1 O00L C012 -176.0(4) . . . . ?
P00E Si1 O00M C01E -90.7(4) . . . . ?
P00E Si1 O00Q C00X 63.2(10) . . . . ?
P00E Si1 O00S C01R 86.5(4) . . . . ?
P00E C010 C01X C020 177.0(6) . . . . ?
P00E C010 C022 C02H -177.7(6) . . . . ?
P00E C01W C02B C02I 177.9(6) . . . . ?
P00E C01W C02E C02G -179.3(6) . . . . ?
Cl0H C01O C01T Cl0D -3.7(9) . . . . ?
Cl0H C01O C01T C01C 178.2(5) . . . . ?
Cl0H C01O C02A Cl0F 0.7(9) . . . . ?
Cl0H C01O C02A C01R 179.1(5) . . . . ?
Si P00C C01B C00V 43.2(5) . . . . ?
Si P00C C01H C01Y -91.6(6) . . . . ?
Si P00C C01H C026 80.4(6) . . . . ?
Si P00C C01I C01V -5.3(6) . . . . ?
Si P00C C01I C021 173.1(4) . . . . ?
Si O00N C00W C015 -5.2(7) . . . . ?
Si O00N C00W C017 174.3(5) . . . . ?
Si O00O C013 C00Y 7.9(6) . . . . ?
Si O00O C013 C01G -170.3(5) . . . . ?
Si O00P C015 C00W 5.7(7) . . . . ?
Si O00P C015 C018 -174.0(5) . . . . ?
Si O00R C00Y C013 -8.6(6) . . . . ?
Si O00R C00Y C01N 170.5(5) . . . . ?
Si N00T C00V C01B 1.7(8) . . . . ?
Si N00T C00V C01F -178.5(5) . . . . ?
Si N00T C01D C025 178.9(5) . . . . ?
Si1 P00E C010 C01X 180.0(5) . . . . ?
Si1 P00E C010 C022 -3.4(7) . . . . ?
Si1 P00E C01P C014 51.6(4) . . . . ?
Si1 P00E C01W C02B 126.9(6) . . . . ?
Si1 P00E C01W C02E -54.0(6) . . . . ?
Si1 O00L C012 C00X 6.0(7) . . . . ?
Si1 O00L C012 C01L -176.6(5) . . . . ?
Si1 O00M C01E C01C 172.7(5) . . . . ?
Si1 O00M C01E C01R -6.7(6) . . . . ?
Si1 O00Q C00X C012 -4.8(7) . . . . ?
Si1 O00Q C00X C019 176.2(6) . . . . ?
Si1 O00S C01R C01E 4.6(7) . . . . ?
Si1 O00S C01R C02A -174.0(6) . . . . ?
Si1 N00U C014 C01M -173.7(5) . . . . ?
Si1 N00U C014 C01P 4.5(8) . . . . ?
Si1 N00U C024 C01S 173.7(5) . . . . ?
Cl0K C01Q C01Z Cl0G 0.6(9) . . . . ?
Cl0K C01Q C01Z C01G -178.6(6) . . . . ?
O00L Si1 O00Q C00X 6.6(4) . . . . ?
O00L Si1 O00S C01R 168.9(4) . . . . ?
O00L C012 C01L Cl08 -2.7(9) . . . . ?
O00L C012 C01L C01A -179.2(6) . . . . ?
O00M Si1 O00Q C00X -175.6(4) . . . . ?
O00M Si1 O00S C01R -7.0(4) . . . . ?
O00M C01E C01R O00S 1.5(8) . . . . ?
O00M C01E C01R C02A -179.9(6) . . . . ?
O00N Si O00O C013 -104.5(4) . . . . ?
O00N Si O00P C015 -7.3(4) . . . . ?
O00N Si O00R C00Y 103.7(4) . . . . ?
O00N C00W C015 O00P -0.5(8) . . . . ?
O00N C00W C015 C018 179.2(6) . . . . ?
O00N C00W C017 Cl02 1.9(9) . . . . ?
O00N C00W C017 C011 -178.2(6) . . . . ?
O00O Si O00N C00W -81.1(4) . . . . ?
O00O Si O00P C015 84.8(4) . . . . ?
O00O Si O00R C00Y 11.3(4) . . . . ?
O00O C013 C01G Cl09 1.4(9) . . . . ?
O00O C013 C01G C01Z 179.2(6) . . . . ?
O00P Si O00N C00W 6.9(4) . . . . ?
O00P Si O00O C013 165.2(4) . . . . ?
O00P C015 C018 Cl07 -1.4(9) . . . . ?
O00P C015 C018 C016 179.7(6) . . . . ?
O00Q Si1 O00L C012 -7.4(4) . . . . ?
O00Q Si1 O00M C01E 101.0(4) . . . . ?
O00Q Si1 O00S C01R -101.4(4) . . . . ?
O00Q C00X C012 O00L -0.8(8) . . . . ?
O00Q C00X C012 C01L -178.4(6) . . . . ?
O00Q C00X C019 Cl04 1.3(9) . . . . ?
O00Q C00X C019 C00Z 179.8(6) . . . . ?
O00R Si O00N C00W -176.0(4) . . . . ?
O00R Si O00O C013 -10.7(4) . . . . ?
O00R C00Y C013 O00O 0.4(8) . . . . ?
O00R C00Y C013 C01G 178.5(6) . . . . ?
O00R C00Y C01N Cl0B 1.2(9) . . . . ?
O00R C00Y C01N C01Q -179.7(6) . . . . ?
O00S Si1 O00L C012 85.2(4) . . . . ?
O00S Si1 O00M C01E 8.1(4) . . . . ?
O00S Si1 O00Q C00X -81.7(4) . . . . ?
O00S C01R C02A Cl0F -1.3(10) . . . . ?
O00S C01R C02A C01O -179.8(6) . . . . ?
N00T Si O00N C00W 101.0(4) . . . . ?
N00T Si O00P C015 -103.0(4) . . . . ?
N00T Si O00R C00Y -161.0(4) . . . . ?
N00T C00V C01B P00C -33.1(7) . . . . ?
N00T C00V C01F C01J -0.6(10) . . . . ?
N00T C01D C025 C01J 0.1(11) . . . . ?
N00U Si1 O00L C012 -103.8(4) . . . . ?
N00U Si1 O00M C01E -163.1(4) . . . . ?
N00U Si1 O00Q C00X 101.8(4) . . . . ?
N00U C014 C01M C01K -0.3(10) . . . . ?
N00U C014 C01P P00E -41.5(6) . . . . ?
C00V N00T C01D C025 0.3(9) . . . . ?
C00V C01F C01J C025 1.0(10) . . . . ?
C00W C015 C018 Cl07 179.0(5) . . . . ?
C00W C015 C018 C016 0.0(10) . . . . ?
C00X C012 C01L Cl08 174.5(5) . . . . ?
C00X C012 C01L C01A -2.0(10) . . . . ?
C00Y C013 C01G Cl09 -176.7(5) . . . . ?
C00Y C013 C01G C01Z 1.1(9) . . . . ?
C00Y C01N C01Q Cl0K 179.3(5) . . . . ?
C00Y C01N C01Q C01Z 1.1(10) . . . . ?
C00Z C01A C01L Cl08 -174.7(5) . . . . ?
C00Z C01A C01L C012 1.7(10) . . . . ?
C010 P00E C01P C014 -72.7(5) . . . . ?
C010 P00E C01W C02B -88.0(7) . . . . ?
C010 P00E C01W C02E 91.1(6) . . . . ?
C010 C01X C020 C023 1.1(12) . . . . ?
C010 C022 C02H C023 0.4(13) . . . . ?
C011 C016 C018 Cl07 -179.6(5) . . . . ?
C011 C016 C018 C015 -0.7(9) . . . . ?
C012 C00X C019 Cl04 -177.7(5) . . . . ?
C012 C00X C019 C00Z 0.8(9) . . . . ?
C013 C00Y C01N Cl0B -179.8(5) . . . . ?
C013 C00Y C01N C01Q -0.6(10) . . . . ?
C013 C01G C01Z Cl0G -179.8(5) . . . . ?
C013 C01G C01Z C01Q -0.6(10) . . . . ?
C014 N00U C024 C01S -2.1(9) . . . . ?
C015 C00W C017 Cl02 -178.6(5) . . . . ?
C015 C00W C017 C011 1.3(9) . . . . ?
C016 C011 C017 Cl02 177.8(5) . . . . ?
C016 C011 C017 C00W -2.0(10) . . . . ?
C017 C00W C015 O00P -180.0(6) . . . . ?
C017 C00W C015 C018 -0.3(10) . . . . ?
C017 C011 C016 Cl06 -179.1(5) . . . . ?
C017 C011 C016 C018 1.7(10) . . . . ?
C019 C00X C012 O00L 178.2(6) . . . . ?
C019 C00X C012 C01L 0.6(10) . . . . ?
C019 C00Z C01A Cl05 179.5(5) . . . . ?
C019 C00Z C01A C01L -0.3(10) . . . . ?
C01A C00Z C019 Cl04 177.4(5) . . . . ?
C01A C00Z C019 C00X -1.0(10) . . . . ?
C01B P00C C01H C01Y 16.8(7) . . . . ?
C01B P00C C01H C026 -171.2(5) . . . . ?
C01B P00C C01I C01V -115.0(6) . . . . ?
C01B P00C C01I C021 63.4(6) . . . . ?
C01B C00V C01F C01J 179.2(6) . . . . ?
C01C C01E C01R O00S -178.0(6) . . . . ?
C01C C01E C01R C02A 0.7(10) . . . . ?
C01D N00T C00V C01B -179.8(6) . . . . ?
C01D N00T C00V C01F 0.0(9) . . . . ?
C01E C01C C01T Cl0D -174.7(5) . . . . ?
C01E C01C C01T C01O 3.5(10) . . . . ?
C01E C01R C02A Cl0F -179.9(5) . . . . ?
C01E C01R C02A C01O 1.6(10) . . . . ?
C01F C00V C01B P00C 147.0(5) . . . . ?
C01F C01J C025 C01D -0.8(10) . . . . ?
C01H P00C C01B C00V -77.2(5) . . . . ?
C01H P00C C01I C01V 133.4(5) . . . . ?
C01H P00C C01I C021 -48.2(6) . . . . ?
C01H C01Y C02F C027 2.8(12) . . . . ?
C01I P00C C01B C00V 166.2(5) . . . . ?
C01I P00C C01H C01Y 128.8(6) . . . . ?
C01I P00C C01H C026 -59.2(6) . . . . ?
C01I C01V C029 C028 -3.4(10) . . . . ?
C01I C021 C02C C028 2.5(10) . . . . ?
C01K C01S C024 N00U 1.3(10) . . . . ?
C01M C014 C01P P00E 136.7(6) . . . . ?
C01M C01K C01S C024 0.0(10) . . . . ?
C01N C00Y C013 O00O -178.7(6) . . . . ?
C01N C00Y C013 C01G -0.6(10) . . . . ?
C01N C01Q C01Z Cl0G 178.6(6) . . . . ?
C01N C01Q C01Z C01G -0.5(11) . . . . ?
C01P P00E C010 C01X -75.6(6) . . . . ?
C01P P00E C010 C022 101.0(6) . . . . ?
C01P P00E C01W C02B 21.2(7) . . . . ?
C01P P00E C01W C02E -159.7(6) . . . . ?
C01P C014 C01M C01K -178.3(6) . . . . ?
C01S C01K C01M C014 -0.5(10) . . . . ?
C01T C01C C01E O00M 177.3(6) . . . . ?
C01T C01C C01E C01R -3.3(10) . . . . ?
C01T C01O C02A Cl0F -179.7(5) . . . . ?
C01T C01O C02A C01R -1.3(10) . . . . ?
C01U C027 C02F C01Y -1.2(11) . . . . ?
C01V C01I C021 C02C -1.7(10) . . . . ?
C01W P00E C010 C01X 38.0(7) . . . . ?
C01W P00E C010 C022 -145.4(6) . . . . ?
C01W P00E C01P C014 169.4(4) . . . . ?
C01W C02B C02I C02D 3.2(12) . . . . ?
C01W C02E C02G C02D -0.4(12) . . . . ?
C01X C010 C022 C02H -0.9(11) . . . . ?
C01X C020 C023 C02H -1.6(12) . . . . ?
C01Y C01H C026 C01U 0.2(10) . . . . ?
C020 C023 C02H C022 0.9(12) . . . . ?
C021 C01I C01V C029 2.3(10) . . . . ?
C022 C010 C01X C020 0.2(11) . . . . ?
C024 N00U C014 C01M 1.6(9) . . . . ?
C024 N00U C014 C01P 179.8(6) . . . . ?
C026 C01H C01Y C02F -2.2(11) . . . . ?
C026 C01U C027 C02F -0.7(11) . . . . ?
C027 C01U C026 C01H 1.3(11) . . . . ?
C029 C028 C02C C021 -4.0(11) . . . . ?
C02A C01O C01T Cl0D 176.6(5) . . . . ?
C02A C01O C01T C01C -1.4(11) . . . . ?
C02B C01W C02E C02G -0.2(11) . . . . ?
C02C C028 C029 C01V 4.3(11) . . . . ?
C02E C01W C02B C02I -1.2(12) . . . . ?
C02G C02D C02I C02B -3.8(13) . . . . ?
C02I C02D C02G C02E 2.3(12) . . . . ?

