# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Template
_database_code_depnum_ccdc_archive 'CCDC 1037986'
_audit_update_record             
;
2014-12-08 deposited with the CCDC.
2015-06-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C39 H37 Cl N2 O5 Si'
_chemical_formula_moiety         'C39 H37 Cl N2 O5 Si'
_chemical_formula_weight         677.27
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.8459(5)
_cell_length_b                   10.5371(10)
_cell_length_c                   19.8151(17)
_cell_angle_alpha                94.748(5)
_cell_angle_beta                 98.528(5)
_cell_angle_gamma                110.714(5)
_cell_volume                     1881.2(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11053
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       plate
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             712.00
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_measurement_device_type  'CCD(Q315 ADSI)'
_diffrn_reflns_number            11053
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_theta_max         29.988
_diffrn_reflns_theta_min         2.351
_diffrn_reflns_theta_full        28.685
_diffrn_measured_fraction_theta_max 0.852
_diffrn_measured_fraction_theta_full 0.860
_diffrn_reflns_Laue_measured_fraction_max 0.852
_diffrn_reflns_Laue_measured_fraction_full 0.860
_diffrn_reflns_point_group_measured_fraction_max 0.852
_diffrn_reflns_point_group_measured_fraction_full 0.860
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             6548
_reflns_number_gt                5076
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.3422
_refine_ls_wR_factor_gt          0.3126
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6548
_refine_ls_number_parameters     440
_refine_ls_goodness_of_fit_ref   1.446
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.60
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.08(3)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.30709(19) 0.76403(18) -0.01339(9) 0.1119(6) Uani 1 2 d . . .
Si1 Si 0.08280(11) 0.65974(10) 0.16782(5) 0.0539(4) Uani 1 2 d . . .
O1 O -0.2546(16) 0.7470(15) 0.4890(4) 0.311(8) Uani 1 2 d . . .
O2 O 0.0716(5) 0.9008(5) -0.0615(2) 0.1119(14) Uani 1 2 d . . .
O3 O 0.4036(5) 1.0779(4) 0.0540(2) 0.1067(12) Uani 1 2 d . . .
O4 O 0.6603(4) 1.5269(4) 0.01314(18) 0.1002(12) Uani 1 2 d . . .
O5 O 0.7944(5) 1.7975(5) -0.0249(3) 0.1231(15) Uani 1 2 d . . .
N1 N -0.4461(4) 0.4885(3) 0.22754(16) 0.0594(8) Uani 1 2 d . . .
N2 N 0.6588(4) 0.8535(3) 0.20314(18) 0.0627(8) Uani 1 2 d . . .
C1 C -0.0460(4) 0.6192(3) 0.23116(17) 0.0535(8) Uani 1 2 d . . .
C2 C -0.1954(4) 0.5648(3) 0.20702(18) 0.0543(8) Uani 1 2 d . . .
C3 C -0.2999(4) 0.5384(3) 0.25159(18) 0.0538(8) Uani 1 2 d . . .
C4 C -0.2424(4) 0.5717(4) 0.32360(19) 0.0603(9) Uani 1 2 d . . .
C5 C -0.0937(4) 0.6248(4) 0.34802(18) 0.0607(9) Uani 1 2 d . . .
C6 C 0.0127(4) 0.6515(4) 0.30443(17) 0.0541(8) Uani 1 2 d . . .
C7 C 0.1655(4) 0.7059(3) 0.33370(17) 0.0528(8) Uani 1 2 d . . .
C8 C 0.2871(4) 0.7437(3) 0.29877(17) 0.0529(8) Uani 1 2 d . . .
C9 C 0.4342(4) 0.7982(4) 0.33707(19) 0.0598(9) Uani 1 2 d . . .
C10 C 0.5557(4) 0.8335(4) 0.3067(2) 0.0616(9) Uani 1 2 d . . .
C11 C 0.5385(4) 0.8192(3) 0.2336(2) 0.0565(8) Uani 1 2 d . . .
C12 C 0.3935(4) 0.7680(4) 0.19465(18) 0.0569(8) Uani 1 2 d . . .
C13 C 0.2686(4) 0.7292(4) 0.22491(18) 0.0539(8) Uani 1 2 d . . .
C14 C 0.0630(5) 0.5074(4) 0.1072(2) 0.0714(11) Uani 1 2 d . . .
C15 C 0.0503(5) 0.7918(5) 0.1174(2) 0.0669(10) Uani 1 2 d . . .
C16 C -0.5081(5) 0.4480(5) 0.1540(2) 0.0728(11) Uani 1 2 d . . .
C17 C -0.5540(5) 0.4668(4) 0.2727(2) 0.0638(9) Uani 1 2 d . . .
C18 C 0.6463(5) 0.8492(5) 0.1290(3) 0.0787(12) Uani 1 2 d . . .
C19 C 0.8069(5) 0.9047(4) 0.2438(3) 0.0723(11) Uani 1 2 d . . .
C20 C 0.2057(4) 0.7262(4) 0.41134(17) 0.0543(8) Uani 1 2 d . . .
C21 C 0.2279(8) 0.8491(5) 0.4507(2) 0.0928(17) Uani 1 2 d . . .
C22 C 0.2624(7) 0.8657(5) 0.5219(2) 0.0919(17) Uani 1 2 d . . .
C23 C 0.2760(4) 0.7630(4) 0.55631(18) 0.0560(8) Uani 1 2 d . . .
C24 C 0.2540(7) 0.6408(4) 0.5177(2) 0.0867(15) Uani 1 2 d . . .
C25 C 0.2175(7) 0.6220(5) 0.4456(2) 0.0888(16) Uani 1 2 d . . .
C26 C 0.3151(4) 0.7824(3) 0.63333(17) 0.0553(8) Uani 1 2 d . . .
C27 C 0.2052(4) 0.7620(3) 0.67302(18) 0.0534(8) Uani 1 2 d . . .
C28 C 0.0510(4) 0.7199(4) 0.6424(2) 0.0615(9) Uani 1 2 d . . .
C29 C -0.0529(5) 0.6990(4) 0.6825(2) 0.0671(10) Uani 1 2 d . . .
C30 C -0.0147(5) 0.7164(4) 0.7546(2) 0.0678(10) Uani 1 2 d . . .
C31 C 0.1286(5) 0.7558(4) 0.7862(2) 0.0639(9) Uani 1 2 d . . .
C32 C 0.2442(4) 0.7816(4) 0.74655(18) 0.0558(8) Uani 1 2 d . . .
C33 C 0.3917(5) 0.8262(4) 0.77854(18) 0.0595(9) Uani 1 2 d . . .
C34 C 0.5024(4) 0.8495(3) 0.74001(18) 0.0566(8) Uani 1 2 d . . .
C35 C 0.6533(5) 0.8959(4) 0.7728(2) 0.0671(10) Uani 1 2 d . . .
C36 C 0.7622(5) 0.9147(4) 0.7356(3) 0.0723(11) Uani 1 2 d . . .
C37 C 0.7252(5) 0.8874(4) 0.6625(2) 0.0701(10) Uani 1 2 d . . .
C38 C 0.5813(5) 0.8457(4) 0.6285(2) 0.0633(9) Uani 1 2 d . . .
C39 C 0.4648(4) 0.8254(3) 0.66645(18) 0.0554(8) Uani 1 2 d . . .
H2 H -0.2308 0.54383 0.15858 0.0651 Uiso 1 2 calc R . .
H4 H -0.30848 0.55677 0.35514 0.0723 Uiso 1 2 calc R . .
H5 H -0.05944 0.6451 0.39653 0.0728 Uiso 1 2 calc R . .
H9 H 0.44878 0.81061 0.386 0.0718 Uiso 1 2 calc R . .
H10 H 0.65201 0.86763 0.33451 0.0739 Uiso 1 2 calc R . .
H12 H 0.38034 0.75955 0.14579 0.0683 Uiso 1 2 calc R . .
H14A H 0.13456 0.53469 0.0765 0.0856 Uiso 1 2 calc R . .
H14B H -0.03746 0.46874 0.07964 0.0856 Uiso 1 2 calc R . .
H14C H 0.08157 0.43833 0.13335 0.0856 Uiso 1 2 calc R . .
H15A H 0.11506 0.81059 0.08335 0.0803 Uiso 1 2 calc R . .
H15B H 0.072 0.87641 0.14872 0.0803 Uiso 1 2 calc R . .
H15C H -0.05319 0.75776 0.09357 0.0803 Uiso 1 2 calc R . .
H16A H -0.47567 0.37654 0.13559 0.0874 Uiso 1 2 calc R . .
H16B H -0.47398 0.5277 0.12994 0.0874 Uiso 1 2 calc R . .
H16C H -0.61634 0.41235 0.14705 0.0874 Uiso 1 2 calc R . .
H17A H -0.53026 0.55153 0.30435 0.0766 Uiso 1 2 calc R . .
H17B H -0.55105 0.39316 0.29933 0.0766 Uiso 1 2 calc R . .
H17C H -0.65318 0.44119 0.24484 0.0766 Uiso 1 2 calc R . .
H18A H 0.60139 0.91384 0.11356 0.0944 Uiso 1 2 calc R . .
H18B H 0.58426 0.75626 0.10595 0.0944 Uiso 1 2 calc R . .
H18C H 0.74494 0.87462 0.1173 0.0944 Uiso 1 2 calc R . .
H19A H 0.82064 0.83416 0.27023 0.0867 Uiso 1 2 calc R . .
H19B H 0.82149 0.98682 0.2756 0.0867 Uiso 1 2 calc R . .
H19C H 0.87886 0.92801 0.21317 0.0867 Uiso 1 2 calc R . .
H21 H 0.21922 0.9231 0.42844 0.1114 Uiso 1 2 calc R . .
H22 H 0.27698 0.95123 0.54755 0.1103 Uiso 1 2 calc R . .
H24 H 0.26367 0.5675 0.54028 0.1041 Uiso 1 2 calc R . .
H25 H 0.20073 0.5357 0.42011 0.1066 Uiso 1 2 calc R . .
H28 H 0.02189 0.70665 0.59365 0.0739 Uiso 1 2 calc R . .
H29 H -0.15385 0.67203 0.66127 0.0805 Uiso 1 2 calc R . .
H30 H -0.08985 0.70056 0.78146 0.0814 Uiso 1 2 calc R . .
H31 H 0.15297 0.76639 0.83512 0.0767 Uiso 1 2 calc R . .
H33 H 0.41702 0.84087 0.82747 0.0714 Uiso 1 2 calc R . .
H35 H 0.67841 0.91406 0.82174 0.0805 Uiso 1 2 calc R . .
H36 H 0.86266 0.94587 0.75839 0.0867 Uiso 1 2 calc R . .
H37 H 0.8014 0.89834 0.63658 0.0841 Uiso 1 2 calc R . .
H38 H 0.55911 0.83013 0.57954 0.0759 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       DENZO
_computing_cell_refinement       HKL2000
_computing_data_reduction        HKL2000
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Si1 C1 1.882(4) yes . .
Si1 C13 1.861(3) yes . .
Si1 C14 1.857(5) yes . .
Si1 C15 1.868(5) yes . .
N1 C3 1.340(5) yes . .
N1 C16 1.459(5) yes . .
N1 C17 1.458(6) yes . .
N2 C11 1.358(6) yes . .
N2 C18 1.453(6) yes . .
N2 C19 1.445(5) yes . .
C1 C2 1.368(5) yes . .
C1 C6 1.445(5) yes . .
C2 C3 1.423(6) yes . .
C3 C4 1.420(5) yes . .
C4 C5 1.363(5) yes . .
C5 C6 1.423(6) yes . .
C6 C7 1.415(5) yes . .
C7 C8 1.423(5) yes . .
C7 C20 1.508(5) yes . .
C8 C9 1.420(5) yes . .
C8 C13 1.436(5) yes . .
C9 C10 1.367(6) yes . .
C10 C11 1.421(6) yes . .
C11 C12 1.409(5) yes . .
C12 C13 1.394(6) yes . .
C20 C21 1.383(6) yes . .
C20 C25 1.368(6) yes . .
C21 C22 1.383(6) yes . .
C22 C23 1.361(7) yes . .
C23 C24 1.371(6) yes . .
C23 C26 1.496(5) yes . .
C24 C25 1.400(6) yes . .
C26 C27 1.398(6) yes . .
C26 C39 1.414(5) yes . .
C27 C28 1.440(5) yes . .
C27 C32 1.429(5) yes . .
C28 C29 1.355(7) yes . .
C29 C30 1.401(6) yes . .
C30 C31 1.356(6) yes . .
C31 C32 1.438(6) yes . .
C32 C33 1.388(5) yes . .
C33 C34 1.386(6) yes . .
C34 C35 1.419(6) yes . .
C34 C39 1.428(5) yes . .
C35 C36 1.357(7) yes . .
C36 C37 1.420(7) yes . .
C37 C38 1.371(6) yes . .
C38 C39 1.426(6) yes . .
C2 H2 0.950 no . .
C4 H4 0.950 no . .
C5 H5 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C12 H12 0.950 no . .
C14 H14A 0.980 no . .
C14 H14B 0.980 no . .
C14 H14C 0.980 no . .
C15 H15A 0.980 no . .
C15 H15B 0.980 no . .
C15 H15C 0.980 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C17 H17A 0.980 no . .
C17 H17B 0.980 no . .
C17 H17C 0.980 no . .
C18 H18A 0.980 no . .
C18 H18B 0.980 no . .
C18 H18C 0.980 no . .
C19 H19A 0.980 no . .
C19 H19B 0.980 no . .
C19 H19C 0.980 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C24 H24 0.950 no . .
C25 H25 0.950 no . .
C28 H28 0.950 no . .
C29 H29 0.950 no . .
C30 H30 0.950 no . .
C31 H31 0.950 no . .
C33 H33 0.950 no . .
C35 H35 0.950 no . .
C36 H36 0.950 no . .
C37 H37 0.950 no . .
C38 H38 0.950 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
C1 Si1 C13 102.71(16) yes . . .
C1 Si1 C14 113.45(17) yes . . .
C1 Si1 C15 109.5(2) yes . . .
C13 Si1 C14 110.7(2) yes . . .
C13 Si1 C15 111.25(16) yes . . .
C14 Si1 C15 109.1(2) yes . . .
C3 N1 C16 121.9(4) yes . . .
C3 N1 C17 122.7(3) yes . . .
C16 N1 C17 115.4(3) yes . . .
C11 N2 C18 122.2(3) yes . . .
C11 N2 C19 121.1(4) yes . . .
C18 N2 C19 116.6(4) yes . . .
Si1 C1 C2 119.2(3) yes . . .
Si1 C1 C6 120.1(3) yes . . .
C2 C1 C6 120.6(4) yes . . .
C1 C2 C3 122.6(3) yes . . .
N1 C3 C2 122.2(3) yes . . .
N1 C3 C4 120.8(4) yes . . .
C2 C3 C4 116.9(3) yes . . .
C3 C4 C5 120.8(4) yes . . .
C4 C5 C6 123.2(3) yes . . .
C1 C6 C5 115.9(3) yes . . .
C1 C6 C7 124.2(4) yes . . .
C5 C6 C7 119.9(3) yes . . .
C6 C7 C8 127.9(3) yes . . .
C6 C7 C20 116.6(3) yes . . .
C8 C7 C20 115.5(3) yes . . .
C7 C8 C9 120.1(3) yes . . .
C7 C8 C13 122.7(3) yes . . .
C9 C8 C13 117.2(3) yes . . .
C8 C9 C10 123.0(3) yes . . .
C9 C10 C11 120.2(3) yes . . .
N2 C11 C10 120.5(3) yes . . .
N2 C11 C12 121.7(4) yes . . .
C10 C11 C12 117.8(4) yes . . .
C11 C12 C13 122.6(3) yes . . .
Si1 C13 C8 122.2(3) yes . . .
Si1 C13 C12 118.6(3) yes . . .
C8 C13 C12 119.2(3) yes . . .
C7 C20 C21 121.5(4) yes . . .
C7 C20 C25 121.0(3) yes . . .
C21 C20 C25 117.5(4) yes . . .
C20 C21 C22 121.0(5) yes . . .
C21 C22 C23 121.9(4) yes . . .
C22 C23 C24 117.5(4) yes . . .
C22 C23 C26 121.5(3) yes . . .
C24 C23 C26 121.0(4) yes . . .
C23 C24 C25 121.2(5) yes . . .
C20 C25 C24 120.9(4) yes . . .
C23 C26 C27 120.5(3) yes . . .
C23 C26 C39 119.9(4) yes . . .
C27 C26 C39 119.6(3) yes . . .
C26 C27 C28 122.3(3) yes . . .
C26 C27 C32 119.9(3) yes . . .
C28 C27 C32 117.8(4) yes . . .
C27 C28 C29 120.6(4) yes . . .
C28 C29 C30 121.5(4) yes . . .
C29 C30 C31 120.5(4) yes . . .
C30 C31 C32 120.7(4) yes . . .
C27 C32 C31 118.9(3) yes . . .
C27 C32 C33 120.0(4) yes . . .
C31 C32 C33 121.1(3) yes . . .
C32 C33 C34 120.8(3) yes . . .
C33 C34 C35 120.8(3) yes . . .
C33 C34 C39 119.8(3) yes . . .
C35 C34 C39 119.4(4) yes . . .
C34 C35 C36 121.3(4) yes . . .
C35 C36 C37 119.6(4) yes . . .
C36 C37 C38 121.2(5) yes . . .
C37 C38 C39 120.3(4) yes . . .
C26 C39 C34 119.8(4) yes . . .
C26 C39 C38 122.0(3) yes . . .
C34 C39 C38 118.3(3) yes . . .
C1 C2 H2 118.703 no . . .
C3 C2 H2 118.707 no . . .
C3 C4 H4 119.594 no . . .
C5 C4 H4 119.590 no . . .
C4 C5 H5 118.390 no . . .
C6 C5 H5 118.387 no . . .
C8 C9 H9 118.516 no . . .
C10 C9 H9 118.511 no . . .
C9 C10 H10 119.899 no . . .
C11 C10 H10 119.914 no . . .
C11 C12 H12 118.684 no . . .
C13 C12 H12 118.688 no . . .
Si1 C14 H14A 109.472 no . . .
Si1 C14 H14B 109.476 no . . .
Si1 C14 H14C 109.474 no . . .
H14A C14 H14B 109.460 no . . .
H14A C14 H14C 109.469 no . . .
H14B C14 H14C 109.476 no . . .
Si1 C15 H15A 109.476 no . . .
Si1 C15 H15B 109.474 no . . .
Si1 C15 H15C 109.471 no . . .
H15A C15 H15B 109.469 no . . .
H15A C15 H15C 109.471 no . . .
H15B C15 H15C 109.466 no . . .
N1 C16 H16A 109.474 no . . .
N1 C16 H16B 109.472 no . . .
N1 C16 H16C 109.476 no . . .
H16A C16 H16B 109.470 no . . .
H16A C16 H16C 109.471 no . . .
H16B C16 H16C 109.465 no . . .
N1 C17 H17A 109.474 no . . .
N1 C17 H17B 109.471 no . . .
N1 C17 H17C 109.466 no . . .
H17A C17 H17B 109.474 no . . .
H17A C17 H17C 109.465 no . . .
H17B C17 H17C 109.477 no . . .
N2 C18 H18A 109.461 no . . .
N2 C18 H18B 109.468 no . . .
N2 C18 H18C 109.467 no . . .
H18A C18 H18B 109.473 no . . .
H18A C18 H18C 109.480 no . . .
H18B C18 H18C 109.479 no . . .
N2 C19 H19A 109.478 no . . .
N2 C19 H19B 109.475 no . . .
N2 C19 H19C 109.464 no . . .
H19A C19 H19B 109.469 no . . .
H19A C19 H19C 109.469 no . . .
H19B C19 H19C 109.473 no . . .
C20 C21 H21 119.526 no . . .
C22 C21 H21 119.514 no . . .
C21 C22 H22 119.068 no . . .
C23 C22 H22 119.039 no . . .
C23 C24 H24 119.386 no . . .
C25 C24 H24 119.372 no . . .
C20 C25 H25 119.549 no . . .
C24 C25 H25 119.544 no . . .
C27 C28 H28 119.685 no . . .
C29 C28 H28 119.685 no . . .
C28 C29 H29 119.255 no . . .
C30 C29 H29 119.243 no . . .
C29 C30 H30 119.781 no . . .
C31 C30 H30 119.765 no . . .
C30 C31 H31 119.665 no . . .
C32 C31 H31 119.665 no . . .
C32 C33 H33 119.579 no . . .
C34 C33 H33 119.571 no . . .
C34 C35 H35 119.369 no . . .
C36 C35 H35 119.358 no . . .
C35 C36 H36 120.213 no . . .
C37 C36 H36 120.217 no . . .
C36 C37 H37 119.418 no . . .
C38 C37 H37 119.423 no . . .
C37 C38 H38 119.845 no . . .
C39 C38 H38 119.843 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
C1 Si1 C13 C8 -1.3(3) no . . . .
C1 Si1 C13 C12 178.6(3) no . . . .
C13 Si1 C1 C2 -179.9(3) no . . . .
C13 Si1 C1 C6 3.0(3) no . . . .
C14 Si1 C1 C2 -60.4(3) no . . . .
C14 Si1 C1 C6 122.5(3) no . . . .
C15 Si1 C1 C2 61.8(3) no . . . .
C15 Si1 C1 C6 -115.3(3) no . . . .
C14 Si1 C13 C8 -122.7(3) no . . . .
C14 Si1 C13 C12 57.2(3) no . . . .
C15 Si1 C13 C8 115.8(3) no . . . .
C15 Si1 C13 C12 -64.3(3) no . . . .
C16 N1 C3 C2 4.9(6) no . . . .
C16 N1 C3 C4 -177.3(3) no . . . .
C17 N1 C3 C2 -177.2(3) no . . . .
C17 N1 C3 C4 0.6(6) no . . . .
C18 N2 C11 C10 -175.8(4) no . . . .
C18 N2 C11 C12 4.6(6) no . . . .
C19 N2 C11 C10 0.2(6) no . . . .
C19 N2 C11 C12 -179.5(3) no . . . .
Si1 C1 C2 C3 -176.5(2) no . . . .
Si1 C1 C6 C5 176.2(2) no . . . .
Si1 C1 C6 C7 -4.0(5) no . . . .
C2 C1 C6 C5 -0.9(5) no . . . .
C2 C1 C6 C7 179.0(3) no . . . .
C6 C1 C2 C3 0.6(6) no . . . .
C1 C2 C3 N1 178.1(3) no . . . .
C1 C2 C3 C4 0.2(5) no . . . .
N1 C3 C4 C5 -178.7(3) no . . . .
C2 C3 C4 C5 -0.8(6) no . . . .
C3 C4 C5 C6 0.5(7) no . . . .
C4 C5 C6 C1 0.3(6) no . . . .
C4 C5 C6 C7 -179.5(4) no . . . .
C1 C6 C7 C8 2.8(6) no . . . .
C1 C6 C7 C20 -177.0(3) no . . . .
C5 C6 C7 C8 -177.4(3) no . . . .
C5 C6 C7 C20 2.8(5) no . . . .
C6 C7 C8 C9 179.5(3) no . . . .
C6 C7 C8 C13 -0.7(6) no . . . .
C6 C7 C20 C21 -91.5(4) no . . . .
C6 C7 C20 C25 86.6(5) no . . . .
C8 C7 C20 C21 88.7(5) no . . . .
C8 C7 C20 C25 -93.2(4) no . . . .
C20 C7 C8 C9 -0.7(5) no . . . .
C20 C7 C8 C13 179.1(3) no . . . .
C7 C8 C9 C10 178.4(3) no . . . .
C7 C8 C13 Si1 0.2(5) no . . . .
C7 C8 C13 C12 -179.6(3) no . . . .
C9 C8 C13 Si1 -179.9(3) no . . . .
C9 C8 C13 C12 0.2(5) no . . . .
C13 C8 C9 C10 -1.5(6) no . . . .
C8 C9 C10 C11 1.4(6) no . . . .
C9 C10 C11 N2 -179.7(3) no . . . .
C9 C10 C11 C12 -0.0(6) no . . . .
N2 C11 C12 C13 178.5(3) no . . . .
C10 C11 C12 C13 -1.2(6) no . . . .
C11 C12 C13 Si1 -178.8(3) no . . . .
C11 C12 C13 C8 1.1(6) no . . . .
C7 C20 C21 C22 178.9(4) no . . . .
C7 C20 C25 C24 -179.6(4) no . . . .
C21 C20 C25 C24 -1.4(8) no . . . .
C25 C20 C21 C22 0.8(8) no . . . .
C20 C21 C22 C23 -0.0(10) no . . . .
C21 C22 C23 C24 -0.1(8) no . . . .
C21 C22 C23 C26 179.2(5) no . . . .
C22 C23 C24 C25 -0.6(8) no . . . .
C22 C23 C26 C27 85.6(5) no . . . .
C22 C23 C26 C39 -92.7(6) no . . . .
C24 C23 C26 C27 -95.1(5) no . . . .
C24 C23 C26 C39 86.6(5) no . . . .
C26 C23 C24 C25 -179.9(4) no . . . .
C23 C24 C25 C20 1.4(9) no . . . .
C23 C26 C27 C28 0.9(5) no . . . .
C23 C26 C27 C32 -179.7(3) no . . . .
C23 C26 C39 C34 177.3(3) no . . . .
C23 C26 C39 C38 -2.8(5) no . . . .
C27 C26 C39 C34 -1.0(5) no . . . .
C27 C26 C39 C38 178.9(3) no . . . .
C39 C26 C27 C28 179.2(3) no . . . .
C39 C26 C27 C32 -1.4(5) no . . . .
C26 C27 C28 C29 179.0(3) no . . . .
C26 C27 C32 C31 -178.1(3) no . . . .
C26 C27 C32 C33 2.6(5) no . . . .
C28 C27 C32 C31 1.3(5) no . . . .
C28 C27 C32 C33 -178.0(3) no . . . .
C32 C27 C28 C29 -0.4(5) no . . . .
C27 C28 C29 C30 -0.5(6) no . . . .
C28 C29 C30 C31 0.4(7) no . . . .
C29 C30 C31 C32 0.6(6) no . . . .
C30 C31 C32 C27 -1.5(6) no . . . .
C30 C31 C32 C33 177.9(4) no . . . .
C27 C32 C33 C34 -1.3(6) no . . . .
C31 C32 C33 C34 179.3(3) no . . . .
C32 C33 C34 C35 179.6(3) no . . . .
C32 C33 C34 C39 -1.0(6) no . . . .
C33 C34 C35 C36 177.8(3) no . . . .
C33 C34 C39 C26 2.2(5) no . . . .
C33 C34 C39 C38 -177.7(3) no . . . .
C35 C34 C39 C26 -178.5(3) no . . . .
C35 C34 C39 C38 1.6(5) no . . . .
C39 C34 C35 C36 -1.6(6) no . . . .
C34 C35 C36 C37 -0.1(6) no . . . .
C35 C36 C37 C38 1.7(7) no . . . .
C36 C37 C38 C39 -1.5(6) no . . . .
C37 C38 C39 C26 180.0(3) no . . . .
C37 C38 C39 C34 -0.1(6) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Si1 C7 3.219(3) no . .
C1 C4 2.805(6) no . .
C1 C8 3.103(5) no . .
C2 C5 2.764(5) no . .
C2 C15 3.552(5) no . .
C2 C16 2.871(6) no . .
C3 C6 2.870(5) no . .
C4 C17 2.854(6) no . .
C5 C20 2.804(5) no . .
C5 C21 3.427(6) no . .
C5 C25 3.383(7) no . .
C6 C13 3.071(6) no . .
C6 C21 3.358(5) no . .
C6 C25 3.301(6) no . .
C8 C11 2.855(6) no . .
C8 C21 3.325(6) no . .
C8 C25 3.341(6) no . .
C9 C12 2.766(5) no . .
C9 C20 2.786(6) no . .
C9 C21 3.378(8) no . .
C9 C25 3.441(6) no . .
C10 C13 2.824(5) no . .
C10 C19 2.826(7) no . .
C12 C14 3.514(5) no . .
C12 C15 3.599(6) no . .
C12 C18 2.875(7) no . .
C20 C23 2.814(5) no . .
C21 C24 2.725(7) no . .
C22 C25 2.726(7) no . .
C22 C27 3.329(6) no . .
C22 C28 3.494(7) no . .
C22 C38 3.598(8) no . .
C22 C39 3.386(7) no . .
C23 C28 2.926(6) no . .
C23 C38 2.917(5) no . .
C24 C27 3.399(6) no . .
C24 C38 3.474(6) no . .
C24 C39 3.341(5) no . .
C26 C33 2.820(5) no . .
C27 C30 2.822(6) no . .
C27 C34 2.813(5) no . .
C28 C31 2.796(6) no . .
C29 C32 2.800(6) no . .
C32 C39 2.809(6) no . .
C34 C37 2.795(7) no . .
C35 C38 2.800(6) no . .
C36 C39 2.826(6) no . .
Cl1 O2 3.209(6) no . .
Cl1 O3 3.208(5) no . .
Cl1 O3 3.013(5) no . 2_675
Cl1 O4 3.193(5) no . 2_675
O2 Cl1 3.209(6) no . .
O2 O3 3.488(5) no . .
O2 O5 2.788(7) no . 1_445
O2 O5 3.199(6) no . 2_685
O2 C18 3.598(6) no . 2_675
O2 C31 3.479(6) no . 1_554
O3 Cl1 3.208(5) no . .
O3 Cl1 3.013(5) no . 2_675
O3 O2 3.488(5) no . .
O3 O5 2.732(8) no . 2_685
O3 C33 3.481(5) no . 2_676
O3 C35 3.562(6) no . 2_676
O4 Cl1 3.193(5) no . 2_675
O4 O4 2.959(6) no . 2_685
O4 O5 2.903(7) no . .
O4 C16 3.466(6) no . 1_665
O4 C16 3.498(6) no . 2_575
O5 O2 2.788(7) no . 1_665
O5 O2 3.199(6) no . 2_685
O5 O3 2.732(8) no . 2_685
O5 O4 2.903(7) no . .
O5 C15 3.511(6) no . 1_665
O5 C16 3.576(5) no . 2_575
N1 C11 3.534(5) no . 1_455
N1 C33 3.537(6) no . 2_566
N1 C34 3.535(5) no . 2_566
N2 C33 3.579(6) no . 2_676
C2 C19 3.587(6) no . 1_455
C3 C33 3.596(5) no . 2_566
C10 C17 3.598(6) no . 1_655
C11 N1 3.534(5) no . 1_655
C11 C33 3.588(5) no . 2_676
C15 O5 3.511(6) no . 1_445
C16 O4 3.466(6) no . 1_445
C16 O4 3.498(6) no . 2_575
C16 O5 3.576(5) no . 2_575
C17 C10 3.598(6) no . 1_455
C17 C34 3.539(6) no . 2_566
C17 C35 3.591(6) no . 2_566
C18 O2 3.598(6) no . 2_675
C19 C2 3.587(6) no . 1_655
C19 C31 3.523(6) no . 2_676
C19 C32 3.509(7) no . 2_676
C29 C36 3.561(8) no . 1_455
C29 C37 3.437(8) no . 1_455
C30 C36 3.529(8) no . 1_455
C31 O2 3.479(6) no . 1_556
C31 C19 3.523(6) no . 2_676
C32 C19 3.509(7) no . 2_676
C33 O3 3.481(5) no . 2_676
C33 N1 3.537(6) no . 2_566
C33 N2 3.579(6) no . 2_676
C33 C3 3.596(5) no . 2_566
C33 C11 3.588(5) no . 2_676
C34 N1 3.535(5) no . 2_566
C34 C17 3.539(6) no . 2_566
C35 O3 3.562(6) no . 2_676
C35 C17 3.591(6) no . 2_566
C36 C29 3.561(8) no . 1_655
C36 C30 3.529(8) no . 1_655
C37 C29 3.437(8) no . 1_655
Si1 H2 2.8612 no . .
Si1 H12 2.8556 no . .
N1 H2 2.6111 no . .
N1 H4 2.5961 no . .
N2 H10 2.6072 no . .
N2 H12 2.5997 no . .
C1 H5 3.2918 no . .
C1 H14B 3.3041 no . .
C1 H14C 3.2819 no . .
C1 H15B 3.2294 no . .
C1 H15C 3.2004 no . .
C2 H4 3.2870 no . .
C2 H14B 3.4160 no . .
C2 H15C 3.2901 no . .
C2 H16A 2.8385 no . .
C2 H16B 2.8121 no . .
C3 H5 3.2687 no . .
C3 H16A 2.6962 no . .
C3 H16B 2.7117 no . .
C3 H16C 3.2348 no . .
C3 H17A 2.6752 no . .
C3 H17B 2.7580 no . .
C3 H17C 3.2378 no . .
C4 H2 3.2814 no . .
C4 H17A 2.7315 no . .
C4 H17B 2.8942 no . .
C5 H21 3.5742 no . .
C5 H25 3.4997 no . .
C6 H2 3.2964 no . .
C6 H4 3.2990 no . .
C6 H21 3.4061 no . .
C6 H25 3.3122 no . .
C7 H5 2.6097 no . .
C7 H9 2.6169 no . .
C7 H21 2.6797 no . .
C7 H25 2.6532 no . .
C8 H10 3.3002 no . .
C8 H12 3.2956 no . .
C8 H21 3.3493 no . .
C8 H25 3.3867 no . .
C9 H21 3.4934 no . .
C10 H12 3.2802 no . .
C10 H19A 2.8056 no . .
C10 H19B 2.7366 no . .
C11 H9 3.2684 no . .
C11 H18A 2.7262 no . .
C11 H18B 2.7049 no . .
C11 H18C 3.2496 no . .
C11 H19A 2.7095 no . .
C11 H19B 2.6763 no . .
C11 H19C 3.2359 no . .
C12 H10 3.2859 no . .
C12 H14A 3.2966 no . .
C12 H15A 3.4383 no . .
C12 H18A 2.8797 no . .
C12 H18B 2.7820 no . .
C13 H9 3.2960 no . .
C13 H14A 3.2447 no . .
C13 H14C 3.1894 no . .
C13 H15A 3.3083 no . .
C13 H15B 3.1741 no . .
C14 H2 3.3392 no . .
C14 H12 3.2386 no . .
C14 H15A 3.1395 no . .
C14 H15C 3.2411 no . .
C15 H2 3.3261 no . .
C15 H12 3.3559 no . .
C15 H14A 3.1797 no . .
C15 H14B 3.1939 no . .
C16 H2 2.5385 no . .
C16 H17A 3.1523 no . .
C16 H17B 3.0444 no . .
C16 H17C 2.4489 no . .
C17 H4 2.5221 no . .
C17 H16A 3.0977 no . .
C17 H16B 3.1049 no . .
C17 H16C 2.4429 no . .
C18 H12 2.5346 no . .
C18 H19A 3.1062 no . .
C18 H19B 3.0932 no . .
C18 H19C 2.4512 no . .
C19 H10 2.4929 no . .
C19 H18A 3.0648 no . .
C19 H18B 3.1313 no . .
C19 H18C 2.4566 no . .
C20 H5 2.4054 no . .
C20 H9 2.3863 no . .
C20 H22 3.2557 no . .
C20 H24 3.2560 no . .
C21 H5 2.8616 no . .
C21 H9 2.8111 no . .
C21 H25 3.2153 no . .
C22 H9 3.5941 no . .
C22 H24 3.1970 no . .
C22 H28 3.0035 no . .
C22 H38 3.1363 no . .
C23 H21 3.2457 no . .
C23 H25 3.2633 no . .
C23 H28 2.5941 no . .
C23 H38 2.5796 no . .
C24 H22 3.1965 no . .
C24 H28 3.1524 no . .
C24 H38 2.9616 no . .
C25 H5 2.8570 no . .
C25 H9 2.9177 no . .
C25 H21 3.2130 no . .
C26 H22 2.6417 no . .
C26 H24 2.6466 no . .
C26 H28 2.6805 no . .
C26 H38 2.6743 no . .
C27 H22 3.3172 no . .
C27 H24 3.4410 no . .
C27 H29 3.2859 no . .
C27 H31 3.3264 no . .
C27 H33 3.2965 no . .
C28 H22 3.5478 no . .
C28 H30 3.2532 no . .
C29 H31 3.2504 no . .
C30 H28 3.2592 no . .
C31 H29 3.2409 no . .
C31 H33 2.6316 no . .
C32 H28 3.3178 no . .
C32 H30 3.2878 no . .
C33 H31 2.6510 no . .
C33 H35 2.6199 no . .
C34 H36 3.2789 no . .
C34 H38 3.3111 no . .
C35 H33 2.6108 no . .
C35 H37 3.2508 no . .
C36 H38 3.2876 no . .
C37 H35 3.2600 no . .
C38 H24 3.5320 no . .
C38 H36 3.2826 no . .
C39 H22 3.4191 no . .
C39 H24 3.3403 no . .
C39 H33 3.2928 no . .
C39 H35 3.3133 no . .
C39 H37 3.2828 no . .
H2 H14B 2.9052 no . .
H2 H15C 2.8564 no . .
H2 H16A 2.3796 no . .
H2 H16B 2.3188 no . .
H2 H16C 3.5144 no . .
H4 H5 2.2834 no . .
H4 H17A 2.2445 no . .
H4 H17B 2.4264 no . .
H4 H17C 3.4949 no . .
H5 H21 3.1626 no . .
H5 H25 3.1515 no . .
H9 H10 2.2940 no . .
H9 H21 3.0846 no . .
H9 H25 3.2591 no . .
H10 H19A 2.3389 no . .
H10 H19B 2.2500 no . .
H10 H19C 3.4663 no . .
H12 H14A 2.7884 no . .
H12 H14C 3.5741 no . .
H12 H15A 2.9644 no . .
H12 H18A 2.4226 no . .
H12 H18B 2.2738 no . .
H12 H18C 3.5087 no . .
H14A H15A 2.9739 no . .
H14A H15C 3.4906 no . .
H14B H15A 3.3664 no . .
H14B H15C 3.0955 no . .
H16A H17B 3.4381 no . .
H16A H17C 3.1504 no . .
H16B H17A 3.5828 no . .
H16B H17C 3.0862 no . .
H16C H17A 3.1882 no . .
H16C H17B 3.0293 no . .
H16C H17C 2.0415 no . .
H18A H19B 3.4563 no . .
H18A H19C 3.0733 no . .
H18B H19A 3.5562 no . .
H18B H19C 3.1662 no . .
H18C H19A 3.1127 no . .
H18C H19B 3.1400 no . .
H18C H19C 2.0541 no . .
H21 H22 2.3127 no . .
H22 H28 3.2055 no . .
H22 H38 3.4446 no . .
H24 H25 2.3345 no . .
H24 H28 3.4488 no . .
H24 H38 3.1627 no . .
H28 H29 2.2901 no . .
H29 H30 2.3370 no . .
H30 H31 2.2975 no . .
H31 H33 2.4680 no . .
H33 H35 2.4348 no . .
H35 H36 2.3009 no . .
H36 H37 2.3654 no . .
H37 H38 2.3104 no . .
Cl1 H12 3.1377 no . .
Cl1 H14A 3.2564 no . .
Cl1 H14B 2.9350 no . 2_565
Cl1 H15A 3.0109 no . .
Cl1 H18A 3.3408 no . .
Cl1 H18B 3.3649 no . .
Cl1 H31 3.1626 no . 1_554
Cl1 H33 3.5476 no . 1_554
O1 H4 3.0476 no . .
O1 H5 3.2225 no . .
O1 H10 3.5319 no . 1_455
O1 H21 3.5937 no . 2_576
O1 H22 3.3937 no . 2_576
O1 H24 3.2836 no . 2_566
O1 H28 3.3437 no . .
O1 H37 3.0859 no . 1_455
O1 H38 3.0329 no . 1_455
O2 H14C 3.4326 no . 2_565
O2 H15A 3.1140 no . .
O2 H15B 3.5767 no . 2_575
O2 H18A 3.4809 no . 2_675
O2 H18C 2.8438 no . 2_675
O2 H30 3.4263 no . 1_554
O2 H31 2.7670 no . 1_554
O3 H15A 3.3830 no . .
O3 H16A 3.1418 no . 1_665
O3 H18A 3.1952 no . .
O3 H18A 3.3220 no . 2_675
O3 H33 2.5952 no . 2_676
O3 H35 2.7067 no . 2_676
O4 H2 2.8896 no . 1_665
O4 H14A 3.0749 no . 2_675
O4 H14B 3.3506 no . 1_665
O4 H15C 3.0960 no . 1_665
O4 H16A 3.2077 no . 1_665
O4 H16B 2.8315 no . 1_665
O4 H16B 3.0292 no . 2_575
O4 H16C 3.2860 no . 2_575
O4 H18B 3.2768 no . 1_565
O4 H18B 3.5122 no . 2_675
O5 H15A 3.4958 no . 1_665
O5 H15C 2.7384 no . 1_665
O5 H16A 3.3534 no . 2_575
O5 H16C 2.9893 no . 2_575
O5 H18B 3.5119 no . 1_565
O5 H18C 3.0239 no . 1_565
O5 H35 3.5538 no . 1_564
N1 H19A 3.5975 no . 1_455
N2 H16B 3.3219 no . 1_655
C1 H19A 3.0931 no . 1_455
C2 H19A 2.9469 no . 1_455
C3 H19A 2.8847 no . 1_455
C4 H19A 2.9354 no . 1_455
C4 H24 3.1742 no . 2_566
C5 H19A 3.0732 no . 1_455
C5 H24 3.3539 no . 2_566
C6 H19A 3.1864 no . 1_455
C8 H17A 3.1471 no . 1_655
C8 H17C 3.5498 no . 1_655
C9 H17A 2.7801 no . 1_655
C9 H22 3.4709 no . 2_676
C10 H17A 2.7804 no . 1_655
C10 H22 3.3259 no . 2_676
C11 H16B 3.5050 no . 1_655
C11 H17A 3.1561 no . 1_655
C12 H16B 3.4718 no . 1_655
C12 H17A 3.4697 no . 1_655
C12 H17C 3.5554 no . 1_655
C13 H17A 3.4776 no . 1_655
C13 H17C 3.4239 no . 1_655
C14 H30 3.2829 no . 2_566
C14 H31 3.3286 no . 2_566
C15 H18C 3.4141 no . 1_455
C15 H19C 3.2750 no . 1_455
C15 H35 3.2809 no . 2_676
C15 H36 3.3177 no . 2_676
C16 H18B 3.3116 no . 1_455
C16 H33 3.4956 no . 2_566
C17 H29 3.2529 no . 2_466
C17 H30 3.2795 no . 2_466
C18 H15C 3.5625 no . 1_655
C18 H16B 3.1716 no . 1_655
C18 H33 3.5964 no . 2_676
C19 H15B 3.5173 no . 1_655
C19 H36 3.0818 no . 2_776
C21 H37 3.3635 no . 2_676
C21 H38 3.4463 no . 2_676
C24 H4 3.4970 no . 2_566
C25 H28 3.3750 no . 2_566
C25 H29 3.4093 no . 2_566
C26 H4 3.5782 no . 2_566
C26 H10 3.5798 no . 2_676
C27 H19B 2.8702 no . 2_676
C28 H19B 3.0960 no . 2_676
C28 H25 2.9575 no . 2_566
C28 H37 3.5791 no . 1_455
C29 H17C 3.3459 no . 2_466
C29 H19B 3.2381 no . 2_676
C29 H25 2.8486 no . 2_566
C29 H36 3.3121 no . 1_455
C29 H37 3.0590 no . 1_455
C30 H14C 2.8806 no . 2_566
C30 H17C 3.1019 no . 2_466
C30 H19B 3.1927 no . 2_676
C30 H19C 3.4697 no . 2_676
C30 H36 3.0608 no . 1_455
C31 H14C 3.0867 no . 2_566
C31 H19B 2.9808 no . 2_676
C31 H19C 3.3578 no . 2_676
C32 H19B 2.7885 no . 2_676
C33 H16A 3.0944 no . 2_566
C33 H17B 3.5886 no . 2_566
C33 H18A 3.3069 no . 2_676
C33 H19B 3.4708 no . 2_676
C34 H16A 3.5410 no . 2_566
C34 H17B 2.8321 no . 2_566
C35 H15B 3.0061 no . 2_676
C35 H16A 3.5837 no . 2_566
C35 H17B 3.0025 no . 2_566
C35 H17C 3.5394 no . 2_566
C36 H15B 2.8767 no . 2_676
C36 H17B 3.1232 no . 2_566
C36 H17C 3.5887 no . 2_566
C36 H19C 3.2832 no . 2_776
C36 H29 3.2592 no . 1_655
C36 H30 3.2105 no . 1_655
C37 H17B 3.0697 no . 2_566
C37 H21 2.7649 no . 2_676
C37 H29 2.9125 no . 1_655
C38 H17B 2.9419 no . 2_566
C38 H21 2.9660 no . 2_676
C39 H17B 2.8204 no . 2_566
H2 O4 2.8896 no . 1_445
H2 H18B 3.4814 no . 1_455
H2 H19A 3.4585 no . 1_455
H4 O1 3.0476 no . .
H4 C24 3.4970 no . 2_566
H4 C26 3.5782 no . 2_566
H4 H10 3.4819 no . 1_455
H4 H19A 3.4366 no . 1_455
H4 H24 2.6058 no . 2_566
H5 O1 3.2225 no . .
H5 H24 2.9418 no . 2_566
H9 H17A 3.1431 no . 1_655
H9 H22 2.9879 no . 2_676
H10 O1 3.5319 no . 1_655
H10 C26 3.5798 no . 2_676
H10 H4 3.4819 no . 1_655
H10 H17A 3.1298 no . 1_655
H10 H22 2.7251 no . 2_676
H12 Cl1 3.1377 no . .
H12 H16B 3.2573 no . 1_655
H14A Cl1 3.2564 no . .
H14A O4 3.0749 no . 2_675
H14A H14A 3.5535 no . 2_565
H14A H14B 3.0931 no . 2_565
H14A H16C 3.3391 no . 1_655
H14B Cl1 2.9350 no . 2_565
H14B O4 3.3506 no . 1_445
H14B H14A 3.0931 no . 2_565
H14B H14B 3.4103 no . 2_565
H14B H31 3.0909 no . 2_566
H14C O2 3.4326 no . 2_565
H14C C30 2.8806 no . 2_566
H14C C31 3.0867 no . 2_566
H14C H16C 3.0568 no . 1_655
H14C H17C 3.1503 no . 1_655
H14C H30 2.3346 no . 2_566
H14C H31 2.7392 no . 2_566
H15A Cl1 3.0109 no . .
H15A O2 3.1140 no . .
H15A O3 3.3830 no . .
H15A O5 3.4958 no . 1_445
H15A H35 3.1431 no . 2_676
H15B O2 3.5767 no . 2_575
H15B C19 3.5173 no . 1_455
H15B C35 3.0061 no . 2_676
H15B C36 2.8767 no . 2_676
H15B H18C 3.1809 no . 1_455
H15B H19C 2.6229 no . 1_455
H15B H35 2.6034 no . 2_676
H15B H36 2.3526 no . 2_676
H15C O4 3.0960 no . 1_445
H15C O5 2.7384 no . 1_445
H15C C18 3.5625 no . 1_455
H15C H18C 2.7569 no . 1_455
H15C H19C 3.1460 no . 1_455
H16A O3 3.1418 no . 1_445
H16A O4 3.2077 no . 1_445
H16A O5 3.3534 no . 2_575
H16A C33 3.0944 no . 2_566
H16A C34 3.5410 no . 2_566
H16A C35 3.5837 no . 2_566
H16A H33 2.6843 no . 2_566
H16A H35 3.2682 no . 2_566
H16B O4 2.8315 no . 1_445
H16B O4 3.0292 no . 2_575
H16B N2 3.3219 no . 1_455
H16B C11 3.5050 no . 1_455
H16B C12 3.4718 no . 1_455
H16B C18 3.1716 no . 1_455
H16B H12 3.2573 no . 1_455
H16B H18B 2.3766 no . 1_455
H16B H18C 3.5790 no . 1_455
H16C O4 3.2860 no . 2_575
H16C O5 2.9893 no . 2_575
H16C H14A 3.3391 no . 1_455
H16C H14C 3.0568 no . 1_455
H16C H30 3.2940 no . 2_466
H16C H35 3.4004 no . 2_566
H17A C8 3.1471 no . 1_455
H17A C9 2.7801 no . 1_455
H17A C10 2.7804 no . 1_455
H17A C11 3.1561 no . 1_455
H17A C12 3.4697 no . 1_455
H17A C13 3.4776 no . 1_455
H17A H9 3.1431 no . 1_455
H17A H10 3.1298 no . 1_455
H17A H29 3.3761 no . 2_466
H17B C33 3.5886 no . 2_566
H17B C34 2.8321 no . 2_566
H17B C35 3.0025 no . 2_566
H17B C36 3.1232 no . 2_566
H17B C37 3.0697 no . 2_566
H17B C38 2.9419 no . 2_566
H17B C39 2.8204 no . 2_566
H17B H29 2.9788 no . 2_466
H17B H30 3.4101 no . 2_466
H17B H35 3.5718 no . 2_566
H17B H38 3.4875 no . 2_566
H17C C8 3.5498 no . 1_455
H17C C12 3.5554 no . 1_455
H17C C13 3.4239 no . 1_455
H17C C29 3.3459 no . 2_466
H17C C30 3.1019 no . 2_466
H17C C35 3.5394 no . 2_566
H17C C36 3.5887 no . 2_566
H17C H14C 3.1503 no . 1_455
H17C H29 2.8821 no . 2_466
H17C H30 2.3897 no . 2_466
H18A Cl1 3.3408 no . .
H18A O2 3.4809 no . 2_675
H18A O3 3.1952 no . .
H18A O3 3.3220 no . 2_675
H18A C33 3.3069 no . 2_676
H18A H31 3.3429 no . 2_676
H18A H33 2.8236 no . 2_676
H18B Cl1 3.3649 no . .
H18B O4 3.2768 no . 1_545
H18B O4 3.5122 no . 2_675
H18B O5 3.5119 no . 1_545
H18B C16 3.3116 no . 1_655
H18B H2 3.4814 no . 1_655
H18B H16B 2.3766 no . 1_655
H18C O2 2.8438 no . 2_675
H18C O5 3.0239 no . 1_545
H18C C15 3.4141 no . 1_655
H18C H15B 3.1809 no . 1_655
H18C H15C 2.7569 no . 1_655
H18C H16B 3.5790 no . 1_655
H18C H31 3.5563 no . 2_676
H19A N1 3.5975 no . 1_655
H19A C1 3.0931 no . 1_655
H19A C2 2.9469 no . 1_655
H19A C3 2.8847 no . 1_655
H19A C4 2.9354 no . 1_655
H19A C5 3.0732 no . 1_655
H19A C6 3.1864 no . 1_655
H19A H2 3.4585 no . 1_655
H19A H4 3.4366 no . 1_655
H19A H36 3.3236 no . 2_776
H19B C27 2.8702 no . 2_676
H19B C28 3.0960 no . 2_676
H19B C29 3.2381 no . 2_676
H19B C30 3.1927 no . 2_676
H19B C31 2.9808 no . 2_676
H19B C32 2.7885 no . 2_676
H19B C33 3.4708 no . 2_676
H19B H31 3.5049 no . 2_676
H19B H36 3.1253 no . 2_776
H19B H37 3.5827 no . 2_776
H19C C15 3.2750 no . 1_655
H19C C30 3.4697 no . 2_676
H19C C31 3.3578 no . 2_676
H19C C36 3.2832 no . 2_776
H19C H15B 2.6229 no . 1_655
H19C H15C 3.1460 no . 1_655
H19C H31 3.5381 no . 2_676
H19C H36 2.3704 no . 2_776
H21 O1 3.5937 no . 2_576
H21 C37 2.7649 no . 2_676
H21 C38 2.9660 no . 2_676
H21 H37 2.4156 no . 2_676
H21 H38 2.7759 no . 2_676
H22 O1 3.3937 no . 2_576
H22 C9 3.4709 no . 2_676
H22 C10 3.3259 no . 2_676
H22 H9 2.9879 no . 2_676
H22 H10 2.7251 no . 2_676
H24 O1 3.2836 no . 2_566
H24 C4 3.1742 no . 2_566
H24 C5 3.3539 no . 2_566
H24 H4 2.6058 no . 2_566
H24 H5 2.9418 no . 2_566
H25 C28 2.9575 no . 2_566
H25 C29 2.8486 no . 2_566
H25 H28 2.6735 no . 2_566
H25 H29 2.4667 no . 2_566
H28 O1 3.3437 no . .
H28 C25 3.3750 no . 2_566
H28 H25 2.6735 no . 2_566
H28 H37 3.5891 no . 1_455
H29 C17 3.2529 no . 2_466
H29 C25 3.4093 no . 2_566
H29 C36 3.2592 no . 1_455
H29 C37 2.9125 no . 1_455
H29 H17A 3.3761 no . 2_466
H29 H17B 2.9788 no . 2_466
H29 H17C 2.8821 no . 2_466
H29 H25 2.4667 no . 2_566
H29 H36 3.2729 no . 1_455
H29 H37 2.6443 no . 1_455
H30 O2 3.4263 no . 1_556
H30 C14 3.2829 no . 2_566
H30 C17 3.2795 no . 2_466
H30 C36 3.2105 no . 1_455
H30 H14C 2.3346 no . 2_566
H30 H16C 3.2940 no . 2_466
H30 H17B 3.4101 no . 2_466
H30 H17C 2.3897 no . 2_466
H30 H36 2.8454 no . 1_455
H31 Cl1 3.1626 no . 1_556
H31 O2 2.7670 no . 1_556
H31 C14 3.3286 no . 2_566
H31 H14B 3.0909 no . 2_566
H31 H14C 2.7392 no . 2_566
H31 H18A 3.3429 no . 2_676
H31 H18C 3.5563 no . 2_676
H31 H19B 3.5049 no . 2_676
H31 H19C 3.5381 no . 2_676
H33 Cl1 3.5476 no . 1_556
H33 O3 2.5952 no . 2_676
H33 C16 3.4956 no . 2_566
H33 C18 3.5964 no . 2_676
H33 H16A 2.6843 no . 2_566
H33 H18A 2.8236 no . 2_676
H35 O3 2.7067 no . 2_676
H35 O5 3.5538 no . 1_546
H35 C15 3.2809 no . 2_676
H35 H15A 3.1431 no . 2_676
H35 H15B 2.6034 no . 2_676
H35 H16A 3.2682 no . 2_566
H35 H16C 3.4004 no . 2_566
H35 H17B 3.5718 no . 2_566
H36 C15 3.3177 no . 2_676
H36 C19 3.0818 no . 2_776
H36 C29 3.3121 no . 1_655
H36 C30 3.0608 no . 1_655
H36 H15B 2.3526 no . 2_676
H36 H19A 3.3236 no . 2_776
H36 H19B 3.1253 no . 2_776
H36 H19C 2.3704 no . 2_776
H36 H29 3.2729 no . 1_655
H36 H30 2.8454 no . 1_655
H37 O1 3.0859 no . 1_655
H37 C21 3.3635 no . 2_676
H37 C28 3.5791 no . 1_655
H37 C29 3.0590 no . 1_655
H37 H19B 3.5827 no . 2_776
H37 H21 2.4156 no . 2_676
H37 H28 3.5891 no . 1_655
H37 H29 2.6443 no . 1_655
H38 O1 3.0329 no . 1_655
H38 C21 3.4463 no . 2_676
H38 H17B 3.4875 no . 2_566
H38 H21 2.7759 no . 2_676

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_exptl_crystal_preparation       Luminescent
