# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_Comp_12
_database_code_depnum_ccdc_archive 'CCDC 1917027'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H35 N2 O4 Si, I'
_chemical_formula_sum            'C16 H35 I N2 O4 Si'
_chemical_formula_weight         474.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_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                   11.9110(2)
_cell_length_b                   12.7103(2)
_cell_length_c                   15.0672(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4247(9)
_cell_angle_gamma                90
_cell_volume                     2198.90(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      71.58

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             976
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.186
_exptl_absorpt_coefficient_mu    12.132
_shelx_estimated_absorpt_T_min   0.113
_shelx_estimated_absorpt_T_max   0.211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4369
_exptl_absorpt_correction_T_max  0.7535
_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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28583
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.850
_diffrn_reflns_theta_max         71.891
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             4229
_reflns_number_gt                4188
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+10.5464P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4229
_refine_ls_number_parameters     486
_refine_ls_number_restraints     1348
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1108
_refine_ls_wR_factor_gt          0.1106
_refine_ls_goodness_of_fit_ref   1.339
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.6881(3) 0.6780(3) 0.3317(2) 0.0287(7) Uani 0.647(2) 1 d D U P A 1
O1 O 0.6241(7) 0.7746(6) 0.3699(6) 0.0365(18) Uani 0.647(2) 1 d D U P A 1
H1 H 0.559(4) 0.770(7) 0.381(7) 0.044 Uiso 0.647(2) 1 d D U P A 1
O2 O 0.7462(5) 0.5931(4) 0.4084(4) 0.0338(12) Uani 0.647(2) 1 d D U P A 1
C1 C 0.7026(8) 0.5202(6) 0.4655(5) 0.0348(16) Uani 0.647(2) 1 d D U P A 1
C2 C 0.6591(9) 0.5817(8) 0.5353(6) 0.046(2) Uani 0.647(2) 1 d D U P A 1
H2A H 0.591625 0.624053 0.503574 0.069 Uiso 0.647(2) 1 calc R U P A 1
H2B H 0.721097 0.628106 0.569974 0.069 Uiso 0.647(2) 1 calc R U P A 1
H2C H 0.636361 0.532878 0.577814 0.069 Uiso 0.647(2) 1 calc R U P A 1
C3 C 0.6067(10) 0.4510(11) 0.4066(9) 0.049(3) Uani 0.647(2) 1 d D U P A 1
H3A H 0.537271 0.493800 0.380773 0.073 Uiso 0.647(2) 1 calc R U P A 1
H3B H 0.587592 0.394882 0.444718 0.073 Uiso 0.647(2) 1 calc R U P A 1
H3C H 0.633668 0.419843 0.356401 0.073 Uiso 0.647(2) 1 calc R U P A 1
C4 C 0.8091(8) 0.4539(8) 0.5122(7) 0.052(2) Uani 0.647(2) 1 d D U P A 1
H4A H 0.836121 0.415597 0.465333 0.078 Uiso 0.647(2) 1 calc R U P A 1
H4B H 0.787988 0.403671 0.554382 0.078 Uiso 0.647(2) 1 calc R U P A 1
H4C H 0.871385 0.500057 0.546793 0.078 Uiso 0.647(2) 1 calc R U P A 1
O3 O 0.7892(5) 0.7351(5) 0.2957(4) 0.0344(13) Uani 0.647(2) 1 d D U P A 1
C5 C 0.8921(7) 0.6967(6) 0.2701(5) 0.0393(17) Uani 0.647(2) 1 d D U P A 4
C6 C 0.9950(10) 0.7334(15) 0.3398(11) 0.041(4) Uani 0.343(3) 1 d D U P A 1
H6A H 1.065315 0.706583 0.325485 0.061 Uiso 0.343(3) 1 calc R U P A 1
H6B H 0.992093 0.707682 0.400460 0.061 Uiso 0.343(3) 1 calc R U P A 1
H6C H 0.996450 0.810466 0.340120 0.061 Uiso 0.343(3) 1 calc R U P A 1
C7 C 0.8742(15) 0.7376(14) 0.1726(9) 0.048(3) Uani 0.343(3) 1 d D U P A 1
H7A H 0.916137 0.692539 0.139396 0.072 Uiso 0.343(3) 1 calc R U P A 1
H7B H 0.903975 0.809704 0.174607 0.072 Uiso 0.343(3) 1 calc R U P A 1
H7C H 0.790929 0.737023 0.140800 0.072 Uiso 0.343(3) 1 calc R U P A 1
C8 C 0.8828(15) 0.5747(9) 0.2617(13) 0.049(3) Uani 0.343(3) 1 d D U P A 1
H8A H 0.800535 0.554276 0.241737 0.074 Uiso 0.343(3) 1 calc R U P A 1
H8B H 0.919091 0.542778 0.321662 0.074 Uiso 0.343(3) 1 calc R U P A 1
H8C H 0.922728 0.550375 0.216444 0.074 Uiso 0.343(3) 1 calc R U P A 1
C6B C 0.8696(18) 0.6138(15) 0.1995(13) 0.050(4) Uani 0.303(3) 1 d D U P A 3
H6B1 H 0.812448 0.639031 0.144132 0.075 Uiso 0.303(3) 1 calc R U P A 3
H6B2 H 0.942325 0.595937 0.184249 0.075 Uiso 0.303(3) 1 calc R U P A 3
H6B3 H 0.839069 0.551214 0.223090 0.075 Uiso 0.303(3) 1 calc R U P A 3
C7B C 0.9520(18) 0.7951(14) 0.2399(15) 0.045(4) Uani 0.303(3) 1 d D U P A 3
H7B1 H 0.965528 0.848484 0.288584 0.067 Uiso 0.303(3) 1 calc R U P A 3
H7B2 H 1.026516 0.774257 0.229293 0.067 Uiso 0.303(3) 1 calc R U P A 3
H7B3 H 0.901281 0.824235 0.183066 0.067 Uiso 0.303(3) 1 calc R U P A 3
C8B C 0.9816(16) 0.6622(17) 0.3593(11) 0.049(4) Uani 0.303(3) 1 d D U P A 3
H8B1 H 0.993868 0.719643 0.404300 0.074 Uiso 0.303(3) 1 calc R U P A 3
H8B2 H 0.952221 0.600181 0.384667 0.074 Uiso 0.303(3) 1 calc R U P A 3
H8B3 H 1.055476 0.644903 0.345826 0.074 Uiso 0.303(3) 1 calc R U P A 3
O4 O 0.5941(7) 0.6183(7) 0.2491(4) 0.0323(17) Uani 0.647(2) 1 d D U P A 1
C9 C 0.5391(9) 0.6666(9) 0.1636(6) 0.031(2) Uani 0.647(2) 1 d D U P A 1
H9A H 0.599010 0.696762 0.136373 0.038 Uiso 0.647(2) 1 calc R U P A 1
H9B H 0.488625 0.724665 0.173868 0.038 Uiso 0.647(2) 1 calc R U P A 1
C10 C 0.4665(8) 0.5872(10) 0.0976(6) 0.0292(18) Uani 0.647(2) 1 d D U P A 1
H10A H 0.507606 0.518720 0.107290 0.035 Uiso 0.647(2) 1 calc R U P A 1
H10B H 0.461804 0.610111 0.033944 0.035 Uiso 0.647(2) 1 calc R U P A 1
N1 N 0.3435(7) 0.5704(8) 0.1060(5) 0.0247(15) Uani 0.647(2) 1 d D U P A 1
N2 N 0.1347(7) 0.5382(7) 0.1164(6) 0.0393(19) Uani 0.647(2) 1 d D U P A 1
C11 C 0.3445(8) 0.5245(10) 0.1987(6) 0.0292(19) Uani 0.647(2) 1 d D U P A 1
H11A H 0.389375 0.570662 0.248466 0.035 Uiso 0.647(2) 1 calc R U P A 1
H11B H 0.382053 0.454351 0.205810 0.035 Uiso 0.647(2) 1 calc R U P A 1
C12 C 0.2196(8) 0.5147(8) 0.2050(6) 0.037(2) Uani 0.647(2) 1 d D U P A 1
H12A H 0.206372 0.442290 0.224349 0.045 Uiso 0.647(2) 1 calc R U P A 1
H12B H 0.207309 0.563789 0.252580 0.045 Uiso 0.647(2) 1 calc R U P A 1
C13 C 0.2773(9) 0.6726(7) 0.0934(8) 0.0273(19) Uani 0.647(2) 1 d D U P A 1
H13A H 0.277896 0.705098 0.033824 0.033 Uiso 0.647(2) 1 calc R U P A 1
H13B H 0.313828 0.722247 0.143398 0.033 Uiso 0.647(2) 1 calc R U P A 1
C14 C 0.1515(9) 0.6486(7) 0.0956(7) 0.039(2) Uani 0.647(2) 1 d D U P A 1
H14A H 0.131101 0.693554 0.142615 0.047 Uiso 0.647(2) 1 calc R U P A 1
H14B H 0.098042 0.666505 0.035056 0.047 Uiso 0.647(2) 1 calc R U P A 1
C15 C 0.2813(8) 0.4952(9) 0.0317(7) 0.0340(19) Uani 0.647(2) 1 d D U P A 1
H15A H 0.326378 0.429115 0.035636 0.041 Uiso 0.647(2) 1 calc R U P A 1
H15B H 0.273420 0.526784 -0.029687 0.041 Uiso 0.647(2) 1 calc R U P A 1
C16 C 0.1605(8) 0.4719(8) 0.0450(7) 0.041(2) Uani 0.647(2) 1 d D U P A 1
H16A H 0.100734 0.483767 -0.013864 0.049 Uiso 0.647(2) 1 calc R U P A 1
H16B H 0.156630 0.397012 0.062080 0.049 Uiso 0.647(2) 1 calc R U P A 1
I1 I 0.33102(10) 0.77129(15) 0.34240(10) 0.0313(3) Uani 0.647(2) 1 d . U P A 1
Si1A Si 0.7066(5) 0.6664(5) 0.3026(4) 0.0356(13) Uani 0.353(2) 1 d D U P A 2
O1A O 0.6574(13) 0.7571(10) 0.3590(11) 0.040(3) Uani 0.353(2) 1 d D U P A 2
H1A H 0.588(6) 0.779(14) 0.345(12) 0.048 Uiso 0.353(2) 1 d D U P A 2
O2A O 0.7748(9) 0.5729(7) 0.3672(7) 0.036(2) Uani 0.353(2) 1 d D U P A 2
C1A C 0.7460(11) 0.4981(9) 0.4307(9) 0.039(2) Uani 0.353(2) 1 d D U P A 2
C2A C 0.7707(17) 0.5480(14) 0.5247(9) 0.054(3) Uani 0.353(2) 1 d D U P A 2
H2AA H 0.854512 0.560735 0.548143 0.081 Uiso 0.353(2) 1 calc R U P A 2
H2AB H 0.744887 0.500695 0.566772 0.081 Uiso 0.353(2) 1 calc R U P A 2
H2AC H 0.728700 0.614895 0.520375 0.081 Uiso 0.353(2) 1 calc R U P A 2
C3A C 0.6193(13) 0.4634(18) 0.3962(16) 0.037(4) Uani 0.353(2) 1 d D U P A 2
H3AA H 0.604927 0.436434 0.333215 0.056 Uiso 0.353(2) 1 calc R U P A 2
H3AB H 0.567994 0.523528 0.396802 0.056 Uiso 0.353(2) 1 calc R U P A 2
H3AC H 0.603427 0.407847 0.436332 0.056 Uiso 0.353(2) 1 calc R U P A 2
C4A C 0.8275(14) 0.4047(11) 0.4309(11) 0.044(3) Uani 0.353(2) 1 d D U P A 2
H4AA H 0.810119 0.374097 0.368996 0.066 Uiso 0.353(2) 1 calc R U P A 2
H4AB H 0.815823 0.351448 0.474585 0.066 Uiso 0.353(2) 1 calc R U P A 2
H4AC H 0.908482 0.428901 0.449052 0.066 Uiso 0.353(2) 1 calc R U P A 2
O3A O 0.7972(8) 0.7221(9) 0.2541(8) 0.037(2) Uani 0.353(2) 1 d D U P A 2
C5A C 0.9238(10) 0.7176(11) 0.2689(9) 0.038(2) Uani 0.353(2) 1 d D U P A 2
C6A C 0.9759(13) 0.7467(14) 0.3651(9) 0.038(3) Uani 0.353(2) 1 d D U P A 2
H6AA H 1.059445 0.759336 0.374657 0.057 Uiso 0.353(2) 1 calc R U P A 2
H6AB H 0.964549 0.689416 0.405425 0.057 Uiso 0.353(2) 1 calc R U P A 2
H6AC H 0.938648 0.810767 0.379674 0.057 Uiso 0.353(2) 1 calc R U P A 2
C7A C 0.9478(15) 0.7919(13) 0.1972(11) 0.038(3) Uani 0.353(2) 1 d D U P A 2
H7AA H 1.032015 0.797972 0.205901 0.056 Uiso 0.353(2) 1 calc R U P A 2
H7AB H 0.915280 0.861379 0.203864 0.056 Uiso 0.353(2) 1 calc R U P A 2
H7AC H 0.911435 0.764301 0.135482 0.056 Uiso 0.353(2) 1 calc R U P A 2
C8A C 0.9542(16) 0.6041(11) 0.2446(12) 0.047(3) Uani 0.353(2) 1 d D U P A 2
H8AA H 0.939704 0.597609 0.177652 0.071 Uiso 0.353(2) 1 calc R U P A 2
H8AB H 0.905662 0.553516 0.266540 0.071 Uiso 0.353(2) 1 calc R U P A 2
H8AC H 1.036536 0.589809 0.274122 0.071 Uiso 0.353(2) 1 calc R U P A 2
O4A O 0.5987(11) 0.6155(12) 0.2255(8) 0.031(2) Uani 0.353(2) 1 d D U P A 2
C9A C 0.5481(16) 0.6682(16) 0.1409(10) 0.030(3) Uani 0.353(2) 1 d D U P A 2
H9AA H 0.610049 0.693689 0.113632 0.036 Uiso 0.353(2) 1 calc R U P A 2
H9AB H 0.502368 0.729520 0.151874 0.036 Uiso 0.353(2) 1 calc R U P A 2
C10A C 0.4704(13) 0.5923(19) 0.0766(10) 0.028(2) Uani 0.353(2) 1 d D U P A 2
H10C H 0.514001 0.525678 0.078306 0.034 Uiso 0.353(2) 1 calc R U P A 2
H10D H 0.456175 0.620903 0.013441 0.034 Uiso 0.353(2) 1 calc R U P A 2
N1A N 0.3534(12) 0.5659(14) 0.0925(11) 0.026(2) Uani 0.353(2) 1 d D U P A 2
N2A N 0.1521(12) 0.5075(11) 0.1016(11) 0.031(2) Uani 0.353(2) 1 d D U P A 2
C11A C 0.3631(14) 0.518(2) 0.1858(11) 0.030(3) Uani 0.353(2) 1 d D U P A 2
H11C H 0.398748 0.568507 0.235070 0.036 Uiso 0.353(2) 1 calc R U P A 2
H11D H 0.412350 0.453909 0.194092 0.036 Uiso 0.353(2) 1 calc R U P A 2
C12A C 0.2403(15) 0.4896(14) 0.1902(11) 0.032(3) Uani 0.353(2) 1 d D U P A 2
H12C H 0.238455 0.414686 0.207693 0.038 Uiso 0.353(2) 1 calc R U P A 2
H12D H 0.220128 0.532470 0.238646 0.038 Uiso 0.353(2) 1 calc R U P A 2
C13A C 0.2739(16) 0.6594(13) 0.0796(17) 0.028(2) Uani 0.353(2) 1 d D U P A 2
H13C H 0.272651 0.695801 0.021263 0.034 Uiso 0.353(2) 1 calc R U P A 2
H13D H 0.301271 0.709727 0.131005 0.034 Uiso 0.353(2) 1 calc R U P A 2
C14A C 0.1510(15) 0.6190(12) 0.0773(12) 0.032(2) Uani 0.353(2) 1 d D U P A 2
H14C H 0.119726 0.660529 0.121019 0.038 Uiso 0.353(2) 1 calc R U P A 2
H14D H 0.098646 0.629502 0.014850 0.038 Uiso 0.353(2) 1 calc R U P A 2
C15A C 0.3044(14) 0.4843(16) 0.0194(13) 0.031(3) Uani 0.353(2) 1 d D U P A 2
H15C H 0.358560 0.424004 0.026106 0.037 Uiso 0.353(2) 1 calc R U P A 2
H15D H 0.294350 0.515194 -0.042526 0.037 Uiso 0.353(2) 1 calc R U P A 2
C16A C 0.1866(14) 0.4471(13) 0.0305(12) 0.034(3) Uani 0.353(2) 1 d D U P A 2
H16C H 0.126657 0.455068 -0.028849 0.041 Uiso 0.353(2) 1 calc R U P A 2
H16D H 0.191674 0.371597 0.047199 0.041 Uiso 0.353(2) 1 calc R U P A 2
I1A I 0.3667(2) 0.7897(2) 0.35133(18) 0.0274(5) Uani 0.334(3) 1 d . U P B 2
I1B I 0.375(3) 0.744(3) 0.3430(15) 0.0274(5) Uani 0.019(2) 1 d . U P C 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O2 1.598(5) . ?
Si1 O3 1.618(6) . ?
Si1 O4 1.625(5) . ?
Si1 O1 1.628(7) . ?
O1 H1 0.841(11) . ?
O2 C1 1.451(10) . ?
C1 C2 1.510(12) . ?
C1 C3 1.525(11) . ?
C1 C4 1.529(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
O3 C5 1.464(9) . ?
C5 C6 1.462(11) . ?
C5 C6B 1.470(13) . ?
C5 C7 1.519(11) . ?
C5 C8B 1.540(13) . ?
C5 C8 1.557(11) . ?
C5 C7B 1.566(14) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6B H6B1 0.9800 . ?
C6B H6B2 0.9800 . ?
C6B H6B3 0.9800 . ?
C7B H7B1 0.9800 . ?
C7B H7B2 0.9800 . ?
C7B H7B3 0.9800 . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
C8B H8B3 0.9800 . ?
O4 C9 1.419(8) . ?
C9 C10 1.516(9) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N1 1.518(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1 C13 1.505(7) . ?
N1 C15 1.509(7) . ?
N1 C11 1.511(7) . ?
N2 C16 1.462(9) . ?
N2 C14 1.463(8) . ?
N2 C12 1.476(8) . ?
C11 C12 1.521(9) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.538(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.533(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
Si1A O2A 1.612(7) . ?
Si1A O3A 1.618(8) . ?
Si1A O4A 1.620(8) . ?
Si1A O1A 1.631(10) . ?
O1A H1A 0.840(11) . ?
O2A C1A 1.453(12) . ?
C1A C2A 1.507(14) . ?
C1A C3A 1.525(12) . ?
C1A C4A 1.533(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
O3A C5A 1.465(11) . ?
C5A C6A 1.464(13) . ?
C5A C7A 1.519(13) . ?
C5A C8A 1.554(13) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
O4A C9A 1.424(10) . ?
C9A C10A 1.499(11) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A N1A 1.514(10) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
N1A C13A 1.500(9) . ?
N1A C11A 1.508(9) . ?
N1A C15A 1.512(9) . ?
N2A C14A 1.463(11) . ?
N2A C16A 1.464(12) . ?
N2A C12A 1.480(10) . ?
C11A C12A 1.524(11) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.544(10) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.530(12) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 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
O2 Si1 O3 109.1(3) . . ?
O2 Si1 O4 108.4(4) . . ?
O3 Si1 O4 112.0(4) . . ?
O2 Si1 O1 114.0(4) . . ?
O3 Si1 O1 103.9(4) . . ?
O4 Si1 O1 109.3(4) . . ?
Si1 O1 H1 125(6) . . ?
C1 O2 Si1 134.9(5) . . ?
O2 C1 C2 109.0(7) . . ?
O2 C1 C3 110.7(7) . . ?
C2 C1 C3 111.2(9) . . ?
O2 C1 C4 104.0(7) . . ?
C2 C1 C4 111.2(7) . . ?
C3 C1 C4 110.6(8) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 O3 Si1 133.6(5) . . ?
C6 C5 O3 107.7(8) . . ?
C6 C5 C7 117.4(11) . . ?
O3 C5 C7 103.2(7) . . ?
C6B C5 C8B 112.2(11) . . ?
C6 C5 C8 113.9(9) . . ?
O3 C5 C8 107.9(8) . . ?
C7 C5 C8 105.9(9) . . ?
C6B C5 C7B 111.9(12) . . ?
C8B C5 C7B 102.6(11) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6B H6B1 109.5 . . ?
C5 C6B H6B2 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
C5 C6B H6B3 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
C5 C7B H7B1 109.5 . . ?
C5 C7B H7B2 109.5 . . ?
H7B1 C7B H7B2 109.5 . . ?
C5 C7B H7B3 109.5 . . ?
H7B1 C7B H7B3 109.5 . . ?
H7B2 C7B H7B3 109.5 . . ?
C5 C8B H8B1 109.5 . . ?
C5 C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C5 C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
C9 O4 Si1 123.4(6) . . ?
O4 C9 C10 110.6(6) . . ?
O4 C9 H9A 109.5 . . ?
C10 C9 H9A 109.5 . . ?
O4 C9 H9B 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C9 C10 N1 115.7(7) . . ?
C9 C10 H10A 108.4 . . ?
N1 C10 H10A 108.4 . . ?
C9 C10 H10B 108.4 . . ?
N1 C10 H10B 108.4 . . ?
H10A C10 H10B 107.4 . . ?
C13 N1 C15 108.4(6) . . ?
C13 N1 C11 109.0(6) . . ?
C15 N1 C11 108.8(5) . . ?
C13 N1 C10 110.7(6) . . ?
C15 N1 C10 108.8(6) . . ?
C11 N1 C10 111.1(5) . . ?
C16 N2 C14 109.1(6) . . ?
C16 N2 C12 108.8(7) . . ?
C14 N2 C12 106.7(6) . . ?
N1 C11 C12 108.8(5) . . ?
N1 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
N1 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
N2 C12 C11 111.9(6) . . ?
N2 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 107.9(6) . . ?
N1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C13 112.6(6) . . ?
N2 C14 H14A 109.1 . . ?
C13 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
N1 C15 C16 108.6(6) . . ?
N1 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N1 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N2 C16 C15 111.9(6) . . ?
N2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
O2A Si1A O3A 107.8(6) . . ?
O2A Si1A O4A 108.3(7) . . ?
O3A Si1A O4A 110.4(7) . . ?
O2A Si1A O1A 113.5(8) . . ?
O3A Si1A O1A 107.6(7) . . ?
O4A Si1A O1A 109.2(7) . . ?
Si1A O1A H1A 124(6) . . ?
C1A O2A Si1A 135.3(9) . . ?
O2A C1A C2A 108.9(10) . . ?
O2A C1A C3A 110.5(10) . . ?
C2A C1A C3A 111.7(12) . . ?
O2A C1A C4A 104.3(10) . . ?
C2A C1A C4A 111.0(10) . . ?
C3A C1A C4A 110.2(11) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C5A O3A Si1A 134.2(8) . . ?
C6A C5A O3A 106.8(10) . . ?
C6A C5A C7A 115.9(12) . . ?
O3A C5A C7A 104.4(9) . . ?
C6A C5A C8A 113.8(11) . . ?
O3A C5A C8A 107.2(11) . . ?
C7A C5A C8A 108.0(10) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C9A O4A Si1A 121.3(9) . . ?
O4A C9A C10A 108.5(10) . . ?
O4A C9A H9AA 110.0 . . ?
C10A C9A H9AA 110.0 . . ?
O4A C9A H9AB 110.0 . . ?
C10A C9A H9AB 110.0 . . ?
H9AA C9A H9AB 108.4 . . ?
C9A C10A N1A 118.4(11) . . ?
C9A C10A H10C 107.7 . . ?
N1A C10A H10C 107.7 . . ?
C9A C10A H10D 107.7 . . ?
N1A C10A H10D 107.7 . . ?
H10C C10A H10D 107.1 . . ?
C13A N1A C11A 109.3(9) . . ?
C13A N1A C15A 109.9(9) . . ?
C11A N1A C15A 108.6(9) . . ?
C13A N1A C10A 112.3(9) . . ?
C11A N1A C10A 113.1(9) . . ?
C15A N1A C10A 103.3(9) . . ?
C14A N2A C16A 108.1(9) . . ?
C14A N2A C12A 109.4(9) . . ?
C16A N2A C12A 108.0(10) . . ?
N1A C11A C12A 107.4(8) . . ?
N1A C11A H11C 110.2 . . ?
C12A C11A H11C 110.2 . . ?
N1A C11A H11D 110.2 . . ?
C12A C11A H11D 110.2 . . ?
H11C C11A H11D 108.5 . . ?
N2A C12A C11A 112.6(9) . . ?
N2A C12A H12C 109.1 . . ?
C11A C12A H12C 109.1 . . ?
N2A C12A H12D 109.1 . . ?
C11A C12A H12D 109.1 . . ?
H12C C12A H12D 107.8 . . ?
N1A C13A C14A 107.6(8) . . ?
N1A C13A H13C 110.2 . . ?
C14A C13A H13C 110.2 . . ?
N1A C13A H13D 110.2 . . ?
C14A C13A H13D 110.2 . . ?
H13C C13A H13D 108.5 . . ?
N2A C14A C13A 111.8(9) . . ?
N2A C14A H14C 109.3 . . ?
C13A C14A H14C 109.3 . . ?
N2A C14A H14D 109.3 . . ?
C13A C14A H14D 109.3 . . ?
H14C C14A H14D 107.9 . . ?
N1A C15A C16A 108.7(9) . . ?
N1A C15A H15C 110.0 . . ?
C16A C15A H15C 110.0 . . ?
N1A C15A H15D 110.0 . . ?
C16A C15A H15D 110.0 . . ?
H15C C15A H15D 108.3 . . ?
N2A C16A C15A 111.2(9) . . ?
N2A C16A H16C 109.4 . . ?
C15A C16A H16C 109.4 . . ?
N2A C16A H16D 109.4 . . ?
C15A C16A H16D 109.4 . . ?
H16C C16A H16D 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
O3 Si1 O2 C1 179.0(7) . . . . ?
O4 Si1 O2 C1 -58.8(8) . . . . ?
O1 Si1 O2 C1 63.3(8) . . . . ?
Si1 O2 C1 C2 -69.1(9) . . . . ?
Si1 O2 C1 C3 53.6(11) . . . . ?
Si1 O2 C1 C4 172.3(7) . . . . ?
O2 Si1 O3 C5 44.0(8) . . . . ?
O4 Si1 O3 C5 -76.0(8) . . . . ?
O1 Si1 O3 C5 166.0(7) . . . . ?
Si1 O3 C5 C6 -111.1(10) . . . . ?
Si1 O3 C5 C7 124.0(10) . . . . ?
Si1 O3 C5 C8 12.2(11) . . . . ?
O2 Si1 O4 C9 -170.3(8) . . . . ?
O3 Si1 O4 C9 -49.8(9) . . . . ?
O1 Si1 O4 C9 64.9(9) . . . . ?
Si1 O4 C9 C10 173.9(7) . . . . ?
O4 C9 C10 N1 85.5(9) . . . . ?
C9 C10 N1 C13 57.2(9) . . . . ?
C9 C10 N1 C15 176.2(8) . . . . ?
C9 C10 N1 C11 -64.0(9) . . . . ?
C13 N1 C11 C12 54.9(8) . . . . ?
C15 N1 C11 C12 -63.2(9) . . . . ?
C10 N1 C11 C12 177.1(7) . . . . ?
C16 N2 C12 C11 53.7(9) . . . . ?
C14 N2 C12 C11 -63.9(10) . . . . ?
N1 C11 C12 N2 7.9(11) . . . . ?
C15 N1 C13 C14 56.7(8) . . . . ?
C11 N1 C13 C14 -61.6(8) . . . . ?
C10 N1 C13 C14 175.9(7) . . . . ?
C16 N2 C14 C13 -60.9(9) . . . . ?
C12 N2 C14 C13 56.4(9) . . . . ?
N1 C13 C14 N2 4.7(10) . . . . ?
C13 N1 C15 C16 -63.9(8) . . . . ?
C11 N1 C15 C16 54.5(9) . . . . ?
C10 N1 C15 C16 175.7(7) . . . . ?
C14 N2 C16 C15 53.4(9) . . . . ?
C12 N2 C16 C15 -62.6(9) . . . . ?
N1 C15 C16 N2 7.4(10) . . . . ?
O3A Si1A O2A C1A 176.6(13) . . . . ?
O4A Si1A O2A C1A -64.0(15) . . . . ?
O1A Si1A O2A C1A 57.5(15) . . . . ?
Si1A O2A C1A C2A -87.3(15) . . . . ?
Si1A O2A C1A C3A 35.8(18) . . . . ?
Si1A O2A C1A C4A 154.1(12) . . . . ?
O2A Si1A O3A C5A -12.6(15) . . . . ?
O4A Si1A O3A C5A -130.7(14) . . . . ?
O1A Si1A O3A C5A 110.2(14) . . . . ?
Si1A O3A C5A C6A -56.4(16) . . . . ?
Si1A O3A C5A C7A -179.7(12) . . . . ?
Si1A O3A C5A C8A 65.9(15) . . . . ?
O2A Si1A O4A C9A -157.4(15) . . . . ?
O3A Si1A O4A C9A -39.6(17) . . . . ?
O1A Si1A O4A C9A 78.5(17) . . . . ?
Si1A O4A C9A C10A 167.4(13) . . . . ?
O4A C9A C10A N1A 75.4(18) . . . . ?
C9A C10A N1A C13A 64.8(16) . . . . ?
C9A C10A N1A C11A -59.6(17) . . . . ?
C9A C10A N1A C15A -176.8(15) . . . . ?
C13A N1A C11A C12A 57.2(15) . . . . ?
C15A N1A C11A C12A -62.7(15) . . . . ?
C10A N1A C11A C12A -176.8(13) . . . . ?
C14A N2A C12A C11A -61.2(16) . . . . ?
C16A N2A C12A C11A 56.3(16) . . . . ?
N1A C11A C12A N2A 5.4(19) . . . . ?
C11A N1A C13A C14A -65.2(14) . . . . ?
C15A N1A C13A C14A 53.9(14) . . . . ?
C10A N1A C13A C14A 168.4(12) . . . . ?
C16A N2A C14A C13A -64.9(15) . . . . ?
C12A N2A C14A C13A 52.5(16) . . . . ?
N1A C13A C14A N2A 8.4(18) . . . . ?
C13A N1A C15A C16A -62.2(14) . . . . ?
C11A N1A C15A C16A 57.4(14) . . . . ?
C10A N1A C15A C16A 177.7(13) . . . . ?
C14A N2A C16A C15A 56.3(15) . . . . ?
C12A N2A C16A C15A -61.9(15) . . . . ?
N1A C15A C16A N2A 5.3(18) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 I1 0.841(11) 2.62(4) 3.404(8) 156(9) .
O1A H1A I1A 0.840(11) 2.67(10) 3.458(14) 157(23) .

_refine_diff_density_max         0.879
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.089

####################################################################### 
# 
# 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_Comp_R13
_database_code_depnum_ccdc_archive 'CCDC 1917029'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H39 N2 O4 Si, I'
_chemical_formula_sum            'C18 H39 I N2 O4 Si'
_chemical_formula_weight         502.50

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.2272(4)
_cell_length_b                   10.2167(5)
_cell_length_c                   13.4242(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.7643(7)
_cell_angle_gamma                90
_cell_volume                     1211.73(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9960
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.393
_shelx_estimated_absorpt_T_min   0.678
_shelx_estimated_absorpt_T_max   0.840
_exptl_absorpt_correction_type   Multi_scan
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_T_max  0.7456
_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   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19185
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.584
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5559
_reflns_number_gt                5513
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0475P)²+0.2841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Classical Flack method preferred over Parsons because s.u. lower. 
;
_refine_ls_abs_structure_Flack   -0.016(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5559
_refine_ls_number_parameters     276
_refine_ls_number_restraints     122
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0633
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.20105(2) 0.40927(3) 0.52396(2) 0.02122(7) Uani 1 1 d . . . . .
Si1 Si 0.67484(10) 0.50188(8) 0.75569(6) 0.01574(17) Uani 1 1 d . . . . .
O1 O 0.5324(3) 0.5507(3) 0.66120(19) 0.0233(5) Uani 1 1 d D . . . .
H1 H 0.451(3) 0.509(5) 0.638(4) 0.035 Uiso 1 1 d D U . . .
O2 O 0.7525(3) 0.6364(3) 0.8070(2) 0.0261(5) Uani 1 1 d . . . . .
O3 O 0.6262(3) 0.4028(4) 0.83361(16) 0.0241(5) Uani 1 1 d . . . . .
O4 O 0.7959(3) 0.4211(4) 0.71084(16) 0.0192(5) Uani 1 1 d . . . . .
N1 N 0.7265(3) 0.3565(3) 0.4727(2) 0.0144(6) Uani 1 1 d . . . . .
N2 N 0.5793(3) 0.4674(3) 0.3005(2) 0.0219(6) Uani 1 1 d . . . . .
C1 C 0.9060(4) 0.6791(3) 0.8514(3) 0.0219(7) Uani 1 1 d . . . . .
C2 C 0.9808(6) 0.6946(5) 0.7651(3) 0.0380(9) Uani 1 1 d . . . . .
H2A H 1.083494 0.728910 0.794250 0.057 Uiso 1 1 calc R U . . .
H2B H 0.921619 0.755623 0.712678 0.057 Uiso 1 1 calc R U . . .
H2C H 0.985438 0.609354 0.732764 0.057 Uiso 1 1 calc R U . . .
C3 C 0.8935(6) 0.8093(4) 0.9032(4) 0.0385(10) Uani 1 1 d . . . . .
H3A H 0.995094 0.842481 0.938173 0.058 Uiso 1 1 calc R U . . .
H3B H 0.837485 0.797022 0.954410 0.058 Uiso 1 1 calc R U . . .
H3C H 0.839823 0.872354 0.850365 0.058 Uiso 1 1 calc R U . . .
C4 C 0.9914(5) 0.5807(4) 0.9318(3) 0.0333(8) Uani 1 1 d . . . . .
H4A H 1.094355 0.612680 0.964244 0.050 Uiso 1 1 calc R U . . .
H4B H 0.995992 0.496547 0.897743 0.050 Uiso 1 1 calc R U . . .
H4C H 0.939021 0.569318 0.985132 0.050 Uiso 1 1 calc R U . . .
C5 C 0.5234(4) 0.4115(6) 0.8965(2) 0.0277(6) Uani 1 1 d D U . . .
C6 C 0.4288(13) 0.5401(11) 0.8720(8) 0.0345(17) Uani 0.542(11) 1 d D U P A 1
H6A H 0.361716 0.545667 0.916692 0.052 Uiso 0.542(11) 1 calc R U P A 1
H6B H 0.367937 0.539878 0.798864 0.052 Uiso 0.542(11) 1 calc R U P A 1
H6C H 0.497107 0.615676 0.884944 0.052 Uiso 0.542(11) 1 calc R U P A 1
C7 C 0.6110(10) 0.4057(14) 1.0073(6) 0.0344(16) Uani 0.542(11) 1 d D U P A 1
H7A H 0.542012 0.412637 1.050546 0.052 Uiso 0.542(11) 1 calc R U P A 1
H7B H 0.683635 0.478148 1.023506 0.052 Uiso 0.542(11) 1 calc R U P A 1
H7C H 0.665661 0.322297 1.021564 0.052 Uiso 0.542(11) 1 calc R U P A 1
C8 C 0.4153(12) 0.2939(10) 0.8626(9) 0.0390(17) Uani 0.542(11) 1 d D U P A 1
H8A H 0.351811 0.285605 0.909543 0.058 Uiso 0.542(11) 1 calc R U P A 1
H8B H 0.474549 0.213732 0.865361 0.058 Uiso 0.542(11) 1 calc R U P A 1
H8C H 0.350840 0.307880 0.791351 0.058 Uiso 0.542(11) 1 calc R U P A 1
C6A C 0.3924(13) 0.4986(13) 0.8520(10) 0.0326(18) Uani 0.458(11) 1 d D U P A 2
H6AA H 0.326558 0.499449 0.897691 0.049 Uiso 0.458(11) 1 calc R U P A 2
H6AB H 0.335320 0.466505 0.783025 0.049 Uiso 0.458(11) 1 calc R U P A 2
H6AC H 0.428492 0.587611 0.845727 0.049 Uiso 0.458(11) 1 calc R U P A 2
C7A C 0.6234(12) 0.4639(13) 1.0041(7) 0.0336(18) Uani 0.458(11) 1 d D U P A 2
H7AA H 0.565737 0.459756 1.054908 0.050 Uiso 0.458(11) 1 calc R U P A 2
H7AB H 0.652502 0.554755 0.996456 0.050 Uiso 0.458(11) 1 calc R U P A 2
H7AC H 0.714633 0.409842 1.028164 0.050 Uiso 0.458(11) 1 calc R U P A 2
C8A C 0.4710(15) 0.2710(11) 0.9081(10) 0.0407(18) Uani 0.458(11) 1 d D U P A 2
H8AA H 0.395924 0.272236 0.946884 0.061 Uiso 0.458(11) 1 calc R U P A 2
H8AB H 0.558134 0.218010 0.945705 0.061 Uiso 0.458(11) 1 calc R U P A 2
H8AC H 0.425641 0.233261 0.838981 0.061 Uiso 0.458(11) 1 calc R U P A 2
C9 C 0.7653(4) 0.2931(3) 0.6663(2) 0.0176(6) Uani 1 1 d . . . . .
H9 H 0.653901 0.276222 0.646899 0.021 Uiso 1 1 calc R U . . .
C10 C 0.8188(4) 0.2852(3) 0.5689(2) 0.0165(6) Uani 1 1 d . . . . .
H10A H 0.923590 0.319342 0.586826 0.020 Uiso 1 1 calc R U . . .
H10B H 0.822990 0.191622 0.550725 0.020 Uiso 1 1 calc R U . . .
C11 C 0.5591(4) 0.3304(3) 0.4496(3) 0.0197(6) Uani 1 1 d . . . . .
H11A H 0.518735 0.375481 0.501243 0.024 Uiso 1 1 calc R U . . .
H11B H 0.540747 0.235325 0.453437 0.024 Uiso 1 1 calc R U . . .
C12 C 0.4794(4) 0.3818(3) 0.3393(3) 0.0253(8) Uani 1 1 d . . . . .
H12A H 0.447423 0.306743 0.291296 0.030 Uiso 1 1 calc R U . . .
H12B H 0.387488 0.431056 0.340439 0.030 Uiso 1 1 calc R U . . .
C13 C 0.7780(4) 0.3045(3) 0.3825(2) 0.0179(6) Uani 1 1 d . . . . .
H13A H 0.748180 0.211541 0.369412 0.021 Uiso 1 1 calc R U . . .
H13B H 0.889489 0.310350 0.399097 0.021 Uiso 1 1 calc R U . . .
C14 C 0.7025(4) 0.3875(4) 0.2850(2) 0.0239(8) Uani 1 1 d . . . . .
H14A H 0.779343 0.445277 0.269305 0.029 Uiso 1 1 calc R U . . .
H14B H 0.662363 0.328887 0.224574 0.029 Uiso 1 1 calc R U . . .
C15 C 0.7531(4) 0.5027(3) 0.4791(3) 0.0190(7) Uani 1 1 d . . . . .
H15A H 0.859567 0.522162 0.482606 0.023 Uiso 1 1 calc R U . . .
H15B H 0.732665 0.538361 0.542244 0.023 Uiso 1 1 calc R U . . .
C16 C 0.6452(4) 0.5654(3) 0.3808(3) 0.0248(7) Uani 1 1 d . . . . .
H16A H 0.562793 0.611593 0.399970 0.030 Uiso 1 1 calc R U . . .
H16B H 0.701581 0.630843 0.352210 0.030 Uiso 1 1 calc R U . . .
C17 C 0.8479(5) 0.1894(4) 0.7442(3) 0.0273(7) Uani 1 1 d . . . . .
H17A H 0.812884 0.195159 0.807173 0.033 Uiso 1 1 calc R U . . .
H17B H 0.819946 0.101684 0.713224 0.033 Uiso 1 1 calc R U . . .
C18 C 1.0202(5) 0.2022(5) 0.7766(3) 0.0370(9) Uani 1 1 d . . . . .
H18A H 1.065010 0.135541 0.828906 0.055 Uiso 1 1 calc R U . . .
H18B H 1.049187 0.289410 0.806031 0.055 Uiso 1 1 calc R U . . .
H18C H 1.056931 0.189917 0.715632 0.055 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
Si1 O3 1.609(3) . ?
Si1 O2 1.611(3) . ?
Si1 O1 1.620(3) . ?
Si1 O4 1.637(3) . ?
O1 H1 0.840(14) . ?
O2 C1 1.437(4) . ?
O3 C5 1.443(3) . ?
O4 C9 1.432(4) . ?
N1 C11 1.510(4) . ?
N1 C15 1.511(5) . ?
N1 C10 1.513(4) . ?
N1 C13 1.519(4) . ?
N2 C14 1.463(5) . ?
N2 C16 1.468(5) . ?
N2 C12 1.470(5) . ?
C1 C2 1.518(5) . ?
C1 C4 1.518(5) . ?
C1 C3 1.521(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.475(8) . ?
C5 C6A 1.482(11) . ?
C5 C8A 1.537(11) . ?
C5 C8 1.544(10) . ?
C5 C6 1.559(10) . ?
C5 C7A 1.567(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9 C10 1.527(4) . ?
C9 C17 1.530(5) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.543(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.547(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.545(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.528(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
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
O3 Si1 O2 115.57(17) . . ?
O3 Si1 O1 112.78(13) . . ?
O2 Si1 O1 103.44(14) . . ?
O3 Si1 O4 105.66(16) . . ?
O2 Si1 O4 108.73(15) . . ?
O1 Si1 O4 110.67(13) . . ?
Si1 O1 H1 125(4) . . ?
C1 O2 Si1 134.4(2) . . ?
C5 O3 Si1 134.0(4) . . ?
C9 O4 Si1 122.7(2) . . ?
C11 N1 C15 109.0(3) . . ?
C11 N1 C10 112.4(3) . . ?
C15 N1 C10 112.7(3) . . ?
C11 N1 C13 108.1(2) . . ?
C15 N1 C13 107.9(3) . . ?
C10 N1 C13 106.5(3) . . ?
C14 N2 C16 108.1(3) . . ?
C14 N2 C12 108.1(3) . . ?
C16 N2 C12 108.4(3) . . ?
O2 C1 C2 109.0(3) . . ?
O2 C1 C4 110.0(3) . . ?
C2 C1 C4 110.7(3) . . ?
O2 C1 C3 105.0(3) . . ?
C2 C1 C3 111.6(4) . . ?
C4 C1 C3 110.3(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 109.0(4) . . ?
O3 C5 C6A 113.5(6) . . ?
O3 C5 C8A 106.3(6) . . ?
C6A C5 C8A 111.0(7) . . ?
O3 C5 C8 104.9(5) . . ?
C7 C5 C8 112.7(7) . . ?
O3 C5 C6 110.5(6) . . ?
C7 C5 C6 111.0(7) . . ?
C8 C5 C6 108.6(6) . . ?
O3 C5 C7A 104.4(5) . . ?
C6A C5 C7A 111.2(7) . . ?
C8A C5 C7A 110.2(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C6A H6AA 109.5 . . ?
C5 C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5 C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5 C7A H7AA 109.5 . . ?
C5 C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5 C8A H8AA 109.5 . . ?
C5 C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5 C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O4 C9 C10 109.4(2) . . ?
O4 C9 C17 110.3(3) . . ?
C10 C9 C17 109.2(3) . . ?
O4 C9 H9 109.3 . . ?
C10 C9 H9 109.3 . . ?
C17 C9 H9 109.3 . . ?
N1 C10 C9 117.6(3) . . ?
N1 C10 H10A 107.9 . . ?
C9 C10 H10A 107.9 . . ?
N1 C10 H10B 107.9 . . ?
C9 C10 H10B 107.9 . . ?
H10A C10 H10B 107.2 . . ?
N1 C11 C12 108.3(3) . . ?
N1 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N1 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 C11 111.6(3) . . ?
N2 C12 H12A 109.3 . . ?
C11 C12 H12A 109.3 . . ?
N2 C12 H12B 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N1 C13 C14 108.4(3) . . ?
N1 C13 H13A 110.0 . . ?
C14 C13 H13A 110.0 . . ?
N1 C13 H13B 110.0 . . ?
C14 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
N2 C14 C13 111.3(3) . . ?
N2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N1 C15 C16 107.9(3) . . ?
N1 C15 H15A 110.1 . . ?
C16 C15 H15A 110.1 . . ?
N1 C15 H15B 110.1 . . ?
C16 C15 H15B 110.1 . . ?
H15A C15 H15B 108.4 . . ?
N2 C16 C15 111.9(3) . . ?
N2 C16 H16A 109.2 . . ?
C15 C16 H16A 109.2 . . ?
N2 C16 H16B 109.2 . . ?
C15 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C9 114.0(3) . . ?
C18 C17 H17A 108.7 . . ?
C9 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
C9 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 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
O3 Si1 O2 C1 94.0(3) . . . . ?
O1 Si1 O2 C1 -142.2(3) . . . . ?
O4 Si1 O2 C1 -24.5(4) . . . . ?
O2 Si1 O3 C5 60.8(4) . . . . ?
O1 Si1 O3 C5 -58.0(4) . . . . ?
O4 Si1 O3 C5 -179.0(3) . . . . ?
O3 Si1 O4 C9 51.3(3) . . . . ?
O2 Si1 O4 C9 175.9(2) . . . . ?
O1 Si1 O4 C9 -71.1(3) . . . . ?
Si1 O2 C1 C2 70.8(4) . . . . ?
Si1 O2 C1 C4 -50.7(4) . . . . ?
Si1 O2 C1 C3 -169.4(3) . . . . ?
Si1 O3 C5 C7 -114.3(7) . . . . ?
Si1 O3 C5 C6A 30.4(8) . . . . ?
Si1 O3 C5 C8A 152.6(6) . . . . ?
Si1 O3 C5 C8 124.8(6) . . . . ?
Si1 O3 C5 C6 7.9(7) . . . . ?
Si1 O3 C5 C7A -90.9(6) . . . . ?
Si1 O4 C9 C10 137.5(2) . . . . ?
Si1 O4 C9 C17 -102.3(3) . . . . ?
C11 N1 C10 C9 -47.3(4) . . . . ?
C15 N1 C10 C9 76.4(4) . . . . ?
C13 N1 C10 C9 -165.5(3) . . . . ?
O4 C9 C10 N1 -73.1(4) . . . . ?
C17 C9 C10 N1 166.0(3) . . . . ?
C15 N1 C11 C12 66.4(3) . . . . ?
C10 N1 C11 C12 -167.9(3) . . . . ?
C13 N1 C11 C12 -50.7(3) . . . . ?
C14 N2 C12 C11 67.2(3) . . . . ?
C16 N2 C12 C11 -49.7(4) . . . . ?
N1 C11 C12 N2 -14.0(4) . . . . ?
C11 N1 C13 C14 66.5(3) . . . . ?
C15 N1 C13 C14 -51.2(4) . . . . ?
C10 N1 C13 C14 -172.5(3) . . . . ?
C16 N2 C14 C13 66.7(4) . . . . ?
C12 N2 C14 C13 -50.4(4) . . . . ?
N1 C13 C14 N2 -13.9(4) . . . . ?
C11 N1 C15 C16 -50.5(4) . . . . ?
C10 N1 C15 C16 -176.0(3) . . . . ?
C13 N1 C15 C16 66.7(3) . . . . ?
C14 N2 C16 C15 -50.5(4) . . . . ?
C12 N2 C16 C15 66.5(4) . . . . ?
N1 C15 C16 N2 -14.3(4) . . . . ?
O4 C9 C17 C18 -62.0(4) . . . . ?
C10 C9 C17 C18 58.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 I1 0.840(14) 2.584(19) 3.403(3) 165(5) . yes

_refine_diff_density_max         0.406
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_Comp_Rac13
_database_code_depnum_ccdc_archive 'CCDC 1917028'
loop_
_audit_author_name
_audit_author_address
'Vojtech Jancik'
;Universidad Nacional Autonoma de Mexico
Mexico
;
_audit_update_record             
;
2019-05-19 deposited with the CCDC.	2019-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H39 N2 O4 Si, I'
_chemical_formula_sum            'C18 H39 I N2 O4 Si'
_chemical_formula_weight         502.50

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   9.1990(6)
_cell_length_b                   10.1509(6)
_cell_length_c                   13.4605(8)
_cell_angle_alpha                90
_cell_angle_beta                 105.6051(10)
_cell_angle_gamma                90
_cell_volume                     1210.58(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.48

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_F_000             520
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.468
_exptl_crystal_size_mid          0.468
_exptl_crystal_size_min          0.172
_exptl_absorpt_coefficient_mu    1.394
_shelx_estimated_absorpt_T_min   0.561
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5844
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
; 
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. 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec ImuS'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21402
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.299
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5518
_reflns_number_gt                5369
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.892
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0327P)²+1.0286P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 2457 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.005(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5518
_refine_ls_number_parameters     480
_refine_ls_number_restraints     1308
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0623
_refine_ls_wR_factor_gt          0.0616
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.80135(2) 0.40833(3) 0.47256(2) 0.02758(8) Uani 1 1 d D . . . .
Si1 Si 0.3336(3) 0.5014(3) 0.2431(2) 0.0199(3) Uani 0.795(3) 1 d D U P A 1
O1A O 0.4748(5) 0.5499(4) 0.3356(3) 0.0251(8) Uani 0.795(3) 1 d D U P A 1
H1A H 0.558(3) 0.514(5) 0.342(4) 0.038 Uiso 0.795(3) 1 d D U P A 1
O2 O 0.2578(4) 0.6372(4) 0.1924(3) 0.0276(6) Uani 0.795(3) 1 d D U P A 1
O3 O 0.3794(4) 0.3999(6) 0.1666(3) 0.0287(6) Uani 0.795(3) 1 d D U P A 1
O4 O 0.2108(4) 0.4227(4) 0.2904(2) 0.0225(6) Uani 0.795(3) 1 d D U P A 1
N1 N 0.2741(7) 0.3550(6) 0.5249(3) 0.0220(6) Uani 0.795(3) 1 d D U P A 1
N2 N 0.4195(6) 0.4649(5) 0.6956(4) 0.0267(6) Uani 0.795(3) 1 d D U P A 1
C1 C 0.1049(7) 0.6781(6) 0.1455(4) 0.0297(8) Uani 0.795(3) 1 d D U P A 1
C2 C 0.0251(7) 0.6980(7) 0.2300(5) 0.0370(11) Uani 0.795(3) 1 d D U P A 1
H2A H 0.086526 0.754952 0.283898 0.055 Uiso 0.795(3) 1 calc R U P A 1
H2B H 0.010829 0.612447 0.259810 0.055 Uiso 0.795(3) 1 calc R U P A 1
H2C H -0.073406 0.739239 0.200525 0.055 Uiso 0.795(3) 1 calc R U P A 1
C3 C 0.1191(8) 0.8079(7) 0.0926(5) 0.0411(12) Uani 0.795(3) 1 d D U P A 1
H3A H 0.166750 0.873581 0.144595 0.062 Uiso 0.795(3) 1 calc R U P A 1
H3B H 0.018593 0.838803 0.054610 0.062 Uiso 0.795(3) 1 calc R U P A 1
H3C H 0.181201 0.795159 0.044552 0.062 Uiso 0.795(3) 1 calc R U P A 1
C4 C 0.0248(8) 0.5756(7) 0.0688(5) 0.0378(14) Uani 0.795(3) 1 d D U P A 1
H4A H 0.014184 0.494224 0.105327 0.057 Uiso 0.795(3) 1 calc R U P A 1
H4B H 0.083770 0.557846 0.019452 0.057 Uiso 0.795(3) 1 calc R U P A 1
H4C H -0.075324 0.608272 0.031715 0.057 Uiso 0.795(3) 1 calc R U P A 1
C5 C 0.4838(6) 0.3969(7) 0.1044(4) 0.0303(7) Uani 0.795(3) 1 d D U P A 1
C6 C 0.3959(7) 0.3859(7) -0.0070(4) 0.0405(12) Uani 0.795(3) 1 d D U P A 1
H6A H 0.325329 0.459954 -0.025022 0.061 Uiso 0.795(3) 1 calc R U P A 1
H6B H 0.339476 0.302902 -0.017831 0.061 Uiso 0.795(3) 1 calc R U P A 1
H6C H 0.465667 0.387813 -0.050628 0.061 Uiso 0.795(3) 1 calc R U P A 1
C7 C 0.5845(9) 0.5156(8) 0.1201(6) 0.0510(15) Uani 0.795(3) 1 d D U P A 1
H7A H 0.646293 0.518296 0.191838 0.076 Uiso 0.795(3) 1 calc R U P A 1
H7B H 0.522627 0.595494 0.104915 0.076 Uiso 0.795(3) 1 calc R U P A 1
H7C H 0.650388 0.510699 0.073868 0.076 Uiso 0.795(3) 1 calc R U P A 1
C8 C 0.5797(9) 0.2735(8) 0.1385(6) 0.0501(15) Uani 0.795(3) 1 d D U P A 1
H8A H 0.634298 0.281285 0.211596 0.075 Uiso 0.795(3) 1 calc R U P A 1
H8B H 0.652119 0.264231 0.097262 0.075 Uiso 0.795(3) 1 calc R U P A 1
H8C H 0.514037 0.195802 0.128548 0.075 Uiso 0.795(3) 1 calc R U P A 1
C9 C 0.2369(6) 0.2935(5) 0.3323(4) 0.0236(6) Uani 0.795(3) 1 d D U P A 1
H9 H 0.347649 0.274991 0.350111 0.028 Uiso 0.795(3) 1 calc R U P A 1
C10 C 0.1846(9) 0.2838(8) 0.4298(4) 0.0224(7) Uani 0.795(3) 1 d D U P A 1
H10A H 0.079525 0.316645 0.413493 0.027 Uiso 0.795(3) 1 calc R U P A 1
H10B H 0.181957 0.189269 0.447382 0.027 Uiso 0.795(3) 1 calc R U P A 1
C11 C 0.4417(7) 0.3271(8) 0.5476(5) 0.0239(8) Uani 0.795(3) 1 d D U P A 1
H11A H 0.483255 0.369814 0.495055 0.029 Uiso 0.795(3) 1 calc R U P A 1
H11B H 0.459129 0.231053 0.545598 0.029 Uiso 0.795(3) 1 calc R U P A 1
C12 C 0.5202(6) 0.3815(6) 0.6550(4) 0.0272(8) Uani 0.795(3) 1 d D U P A 1
H12A H 0.555815 0.307113 0.702964 0.033 Uiso 0.795(3) 1 calc R U P A 1
H12B H 0.609573 0.433505 0.651137 0.033 Uiso 0.795(3) 1 calc R U P A 1
C13 C 0.2510(10) 0.5013(7) 0.5191(5) 0.0240(7) Uani 0.795(3) 1 d D U P A 1
H13A H 0.143787 0.522152 0.513041 0.029 Uiso 0.795(3) 1 calc R U P A 1
H13B H 0.277019 0.536721 0.457508 0.029 Uiso 0.795(3) 1 calc R U P A 1
C14 C 0.3529(7) 0.5653(5) 0.6179(4) 0.0265(8) Uani 0.795(3) 1 d D U P A 1
H14A H 0.434482 0.615751 0.600162 0.032 Uiso 0.795(3) 1 calc R U P A 1
H14B H 0.292316 0.627494 0.647035 0.032 Uiso 0.795(3) 1 calc R U P A 1
C15 C 0.2195(8) 0.3035(8) 0.6146(4) 0.0231(7) Uani 0.795(3) 1 d D U P A 1
H15A H 0.243289 0.208583 0.625178 0.028 Uiso 0.795(3) 1 calc R U P A 1
H15B H 0.108728 0.314446 0.599543 0.028 Uiso 0.795(3) 1 calc R U P A 1
C16 C 0.2985(6) 0.3813(5) 0.7125(4) 0.0262(8) Uani 0.795(3) 1 d D U P A 1
H16A H 0.223412 0.436968 0.733435 0.031 Uiso 0.795(3) 1 calc R U P A 1
H16B H 0.341210 0.318811 0.769388 0.031 Uiso 0.795(3) 1 calc R U P A 1
C17 C 0.1548(6) 0.1908(6) 0.2547(4) 0.0288(8) Uani 0.795(3) 1 d D U P A 1
H17A H 0.189682 0.198852 0.191475 0.035 Uiso 0.795(3) 1 calc R U P A 1
H17B H 0.183840 0.102180 0.283926 0.035 Uiso 0.795(3) 1 calc R U P A 1
C18 C -0.0157(7) 0.2011(7) 0.2247(5) 0.0368(12) Uani 0.795(3) 1 d D U P A 1
H18A H -0.045931 0.290541 0.200412 0.055 Uiso 0.795(3) 1 calc R U P A 1
H18B H -0.052902 0.181418 0.284816 0.055 Uiso 0.795(3) 1 calc R U P A 1
H18C H -0.058493 0.137885 0.169579 0.055 Uiso 0.795(3) 1 calc R U P A 1
Si1A Si 0.3392(13) 0.5022(11) 0.2414(9) 0.0238(7) Uani 0.205(3) 1 d D U P A 2
O1B O 0.4963(14) 0.5699(15) 0.3070(11) 0.024(2) Uani 0.205(3) 1 d D U P A 2
H1B H 0.555(7) 0.521(5) 0.351(6) 0.036 Uiso 0.205(3) 1 d D U P A 2
O2A O 0.2148(14) 0.6142(11) 0.2314(10) 0.0268(9) Uani 0.205(3) 1 d D U P A 2
O3A O 0.3527(14) 0.4423(13) 0.1342(9) 0.0272(9) Uani 0.205(3) 1 d D U P A 2
O4A O 0.3005(13) 0.3776(10) 0.3071(8) 0.0236(8) Uani 0.205(3) 1 d D U P A 2
N1A N 0.274(2) 0.356(2) 0.5234(9) 0.0230(7) Uani 0.205(3) 1 d D U P A 2
N2A N 0.4304(19) 0.4651(17) 0.6912(11) 0.0261(8) Uani 0.205(3) 1 d D U P A 2
C1A C 0.1157(17) 0.6893(15) 0.1509(12) 0.0305(10) Uani 0.205(3) 1 d D U P A 2
C2A C 0.025(2) 0.781(2) 0.2026(16) 0.0352(17) Uani 0.205(3) 1 d D U P A 2
H2AA H 0.094833 0.828039 0.259669 0.053 Uiso 0.205(3) 1 calc R U P A 2
H2AB H -0.045467 0.728935 0.229247 0.053 Uiso 0.205(3) 1 calc R U P A 2
H2AC H -0.030556 0.844825 0.151982 0.053 Uiso 0.205(3) 1 calc R U P A 2
C3A C 0.217(2) 0.769(2) 0.1007(15) 0.0321(17) Uani 0.205(3) 1 d D U P A 2
H3AA H 0.256366 0.845802 0.143857 0.048 Uiso 0.205(3) 1 calc R U P A 2
H3AB H 0.158229 0.799001 0.032451 0.048 Uiso 0.205(3) 1 calc R U P A 2
H3AC H 0.300962 0.714176 0.093572 0.048 Uiso 0.205(3) 1 calc R U P A 2
C4A C 0.010(2) 0.603(2) 0.0731(16) 0.034(2) Uani 0.205(3) 1 d D U P A 2
H4AA H -0.069433 0.657382 0.028686 0.051 Uiso 0.205(3) 1 calc R U P A 2
H4AB H -0.035895 0.537791 0.109109 0.051 Uiso 0.205(3) 1 calc R U P A 2
H4AC H 0.066189 0.557689 0.030948 0.051 Uiso 0.205(3) 1 calc R U P A 2
C5A C 0.4739(16) 0.4149(15) 0.0894(10) 0.0329(10) Uani 0.205(3) 1 d D U P A 2
C6A C 0.428(2) 0.473(2) -0.0185(10) 0.042(2) Uani 0.205(3) 1 d D U P A 2
H6AA H 0.346282 0.537374 -0.023195 0.062 Uiso 0.205(3) 1 calc R U P A 2
H6AB H 0.392084 0.402887 -0.068998 0.062 Uiso 0.205(3) 1 calc R U P A 2
H6AC H 0.514485 0.517414 -0.032902 0.062 Uiso 0.205(3) 1 calc R U P A 2
C7A C 0.6169(17) 0.481(2) 0.1521(15) 0.036(2) Uani 0.205(3) 1 d D U P A 2
H7AA H 0.661446 0.428531 0.213866 0.054 Uiso 0.205(3) 1 calc R U P A 2
H7AB H 0.592821 0.569300 0.172520 0.054 Uiso 0.205(3) 1 calc R U P A 2
H7AC H 0.688995 0.488079 0.110350 0.054 Uiso 0.205(3) 1 calc R U P A 2
C8A C 0.501(2) 0.2696(15) 0.0835(16) 0.0407(18) Uani 0.205(3) 1 d D U P A 2
H8AA H 0.584790 0.254949 0.052462 0.061 Uiso 0.205(3) 1 calc R U P A 2
H8AB H 0.526879 0.231912 0.153083 0.061 Uiso 0.205(3) 1 calc R U P A 2
H8AC H 0.409828 0.227119 0.041087 0.061 Uiso 0.205(3) 1 calc R U P A 2
C9A C 0.1592(16) 0.3546(15) 0.3255(10) 0.0249(8) Uani 0.205(3) 1 d D U P A 2
H9A H 0.108919 0.441413 0.327883 0.030 Uiso 0.205(3) 1 calc R U P A 2
C10A C 0.179(3) 0.286(3) 0.4295(8) 0.0230(9) Uani 0.205(3) 1 d D U P A 2
H10C H 0.078139 0.270945 0.439617 0.028 Uiso 0.205(3) 1 calc R U P A 2
H10D H 0.225051 0.198467 0.425532 0.028 Uiso 0.205(3) 1 calc R U P A 2
C11A C 0.442(2) 0.335(3) 0.5373(18) 0.0241(9) Uani 0.205(3) 1 d D U P A 2
H11C H 0.468889 0.359190 0.473504 0.029 Uiso 0.205(3) 1 calc R U P A 2
H11D H 0.467743 0.240707 0.552383 0.029 Uiso 0.205(3) 1 calc R U P A 2
C12A C 0.5278(16) 0.421(2) 0.6276(14) 0.0248(9) Uani 0.205(3) 1 d D U P A 2
H12C H 0.613814 0.370757 0.670898 0.030 Uiso 0.205(3) 1 calc R U P A 2
H12D H 0.568932 0.499126 0.600129 0.030 Uiso 0.205(3) 1 calc R U P A 2
C13A C 0.245(4) 0.502(2) 0.5212(17) 0.0241(9) Uani 0.205(3) 1 d D U P A 2
H13C H 0.134751 0.518710 0.500403 0.029 Uiso 0.205(3) 1 calc R U P A 2
H13D H 0.290124 0.544666 0.470761 0.029 Uiso 0.205(3) 1 calc R U P A 2
C14A C 0.316(2) 0.5574(16) 0.6306(16) 0.0253(10) Uani 0.205(3) 1 d D U P A 2
H14C H 0.363500 0.643565 0.625101 0.030 Uiso 0.205(3) 1 calc R U P A 2
H14D H 0.235863 0.571478 0.666214 0.030 Uiso 0.205(3) 1 calc R U P A 2
C15A C 0.233(3) 0.299(3) 0.6166(10) 0.0237(9) Uani 0.205(3) 1 d D U P A 2
H15C H 0.234895 0.201310 0.614190 0.028 Uiso 0.205(3) 1 calc R U P A 2
H15D H 0.130426 0.327228 0.617045 0.028 Uiso 0.205(3) 1 calc R U P A 2
C16A C 0.350(2) 0.3487(18) 0.7148(10) 0.0252(9) Uani 0.205(3) 1 d D U P A 2
H16C H 0.297339 0.372042 0.767749 0.030 Uiso 0.205(3) 1 calc R U P A 2
H16D H 0.423066 0.277846 0.743083 0.030 Uiso 0.205(3) 1 calc R U P A 2
C17A C 0.0555(17) 0.2700(17) 0.2422(12) 0.0286(11) Uani 0.205(3) 1 d D U P A 2
H17C H -0.045983 0.268722 0.254227 0.034 Uiso 0.205(3) 1 calc R U P A 2
H17D H 0.045791 0.312278 0.174415 0.034 Uiso 0.205(3) 1 calc R U P A 2
C18A C 0.107(3) 0.1296(17) 0.2370(17) 0.033(2) Uani 0.205(3) 1 d D U P A 2
H18D H 0.040506 0.070043 0.261505 0.050 Uiso 0.205(3) 1 calc R U P A 2
H18E H 0.210782 0.120041 0.280484 0.050 Uiso 0.205(3) 1 calc R U P A 2
H18F H 0.103825 0.107651 0.165471 0.050 Uiso 0.205(3) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O3 1.593(5) . ?
Si1 O2 1.611(4) . ?
Si1 O1A 1.615(4) . ?
Si1 O4 1.645(4) . ?
O1A H1A 0.828(14) . ?
O2 C1 1.440(6) . ?
O3 C5 1.433(5) . ?
O4 C9 1.422(6) . ?
N1 C13 1.500(7) . ?
N1 C10 1.507(6) . ?
N1 C11 1.515(6) . ?
N1 C15 1.520(6) . ?
N2 C12 1.464(7) . ?
N2 C16 1.466(7) . ?
N2 C14 1.471(6) . ?
C1 C4 1.511(8) . ?
C1 C3 1.520(8) . ?
C1 C2 1.523(8) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C7 1.500(7) . ?
C5 C6 1.504(6) . ?
C5 C8 1.530(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.517(7) . ?
C9 C17 1.525(7) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.534(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.549(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.541(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.514(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Si1A O2A 1.593(10) . ?
Si1A O3A 1.601(10) . ?
Si1A O1B 1.629(11) . ?
Si1A O4A 1.636(10) . ?
O1B H1B 0.848(14) . ?
O2A C1A 1.433(11) . ?
O3A C5A 1.430(11) . ?
O4A C9A 1.407(12) . ?
N1A C10A 1.503(10) . ?
N1A C13A 1.505(12) . ?
N1A C15A 1.517(11) . ?
N1A C11A 1.517(11) . ?
N2A C12A 1.466(12) . ?
N2A C16A 1.475(12) . ?
N2A C14A 1.481(12) . ?
C1A C4A 1.505(13) . ?
C1A C3A 1.522(14) . ?
C1A C2A 1.533(13) . ?
C2A H2AA 0.9800 . ?
C2A H2AB 0.9800 . ?
C2A H2AC 0.9800 . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
C5A C8A 1.502(10) . ?
C5A C7A 1.515(10) . ?
C5A C6A 1.520(10) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A C17A 1.526(13) . ?
C9A C10A 1.528(13) . ?
C9A H9A 1.0000 . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
C11A C12A 1.536(12) . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A C14A 1.548(12) . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A C16A 1.546(12) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C17A C18A 1.510(15) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18D 0.9800 . ?
C18A H18E 0.9800 . ?
C18A H18F 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
O3 Si1 O2 116.1(3) . . ?
O3 Si1 O1A 113.4(2) . . ?
O2 Si1 O1A 103.5(2) . . ?
O3 Si1 O4 105.4(3) . . ?
O2 Si1 O4 108.4(3) . . ?
O1A Si1 O4 110.1(2) . . ?
Si1 O1A H1A 119(3) . . ?
C1 O2 Si1 133.9(4) . . ?
C5 O3 Si1 136.6(4) . . ?
C9 O4 Si1 122.8(3) . . ?
C13 N1 C10 113.1(4) . . ?
C13 N1 C11 108.5(4) . . ?
C10 N1 C11 112.1(4) . . ?
C13 N1 C15 108.0(4) . . ?
C10 N1 C15 106.8(4) . . ?
C11 N1 C15 108.1(4) . . ?
C12 N2 C16 107.9(5) . . ?
C12 N2 C14 108.7(4) . . ?
C16 N2 C14 108.8(4) . . ?
O2 C1 C4 109.9(5) . . ?
O2 C1 C3 105.0(5) . . ?
C4 C1 C3 111.4(5) . . ?
O2 C1 C2 108.7(4) . . ?
C4 C1 C2 110.9(5) . . ?
C3 C1 C2 110.8(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O3 C5 C7 112.7(5) . . ?
O3 C5 C6 108.6(4) . . ?
C7 C5 C6 110.2(5) . . ?
O3 C5 C8 105.4(5) . . ?
C7 C5 C8 109.4(5) . . ?
C6 C5 C8 110.5(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O4 C9 C10 110.1(5) . . ?
O4 C9 C17 111.0(4) . . ?
C10 C9 C17 109.6(4) . . ?
O4 C9 H9 108.7 . . ?
C10 C9 H9 108.7 . . ?
C17 C9 H9 108.7 . . ?
N1 C10 C9 118.4(4) . . ?
N1 C10 H10A 107.7 . . ?
C9 C10 H10A 107.7 . . ?
N1 C10 H10B 107.7 . . ?
C9 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
N1 C11 C12 108.6(4) . . ?
N1 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N1 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N2 C12 C11 112.0(4) . . ?
N2 C12 H12A 109.2 . . ?
C11 C12 H12A 109.2 . . ?
N2 C12 H12B 109.2 . . ?
C11 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
N1 C13 C14 109.0(4) . . ?
N1 C13 H13A 109.9 . . ?
C14 C13 H13A 109.9 . . ?
N1 C13 H13B 109.9 . . ?
C14 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
N2 C14 C13 111.1(4) . . ?
N2 C14 H14A 109.4 . . ?
C13 C14 H14A 109.4 . . ?
N2 C14 H14B 109.4 . . ?
C13 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
N1 C15 C16 108.8(4) . . ?
N1 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N1 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N2 C16 C15 111.5(4) . . ?
N2 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C18 C17 C9 115.0(5) . . ?
C18 C17 H17A 108.5 . . ?
C9 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C9 C17 H17B 108.5 . . ?
H17A C17 H17B 107.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2A Si1A O3A 115.0(8) . . ?
O2A Si1A O1B 104.9(8) . . ?
O3A Si1A O1B 112.1(8) . . ?
O2A Si1A O4A 110.0(8) . . ?
O3A Si1A O4A 105.9(8) . . ?
O1B Si1A O4A 108.9(8) . . ?
Si1A O1B H1B 116(3) . . ?
C1A O2A Si1A 137.8(10) . . ?
C5A O3A Si1A 135.4(9) . . ?
C9A O4A Si1A 124.7(9) . . ?
C10A N1A C13A 112.7(9) . . ?
C10A N1A C15A 107.6(9) . . ?
C13A N1A C15A 107.9(9) . . ?
C10A N1A C11A 112.1(9) . . ?
C13A N1A C11A 108.1(9) . . ?
C15A N1A C11A 108.3(9) . . ?
C12A N2A C16A 107.8(10) . . ?
C12A N2A C14A 109.1(10) . . ?
C16A N2A C14A 107.5(10) . . ?
O2A C1A C4A 112.1(11) . . ?
O2A C1A C3A 106.2(10) . . ?
C4A C1A C3A 111.0(11) . . ?
O2A C1A C2A 107.0(10) . . ?
C4A C1A C2A 110.0(11) . . ?
C3A C1A C2A 110.4(11) . . ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2AB 109.5 . . ?
H2AA C2A H2AB 109.5 . . ?
C1A C2A H2AC 109.5 . . ?
H2AA C2A H2AC 109.5 . . ?
H2AB C2A H2AC 109.5 . . ?
C1A C3A H3AA 109.5 . . ?
C1A C3A H3AB 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
C1A C3A H3AC 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
C1A C4A H4AA 109.5 . . ?
C1A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
C1A C4A H4AC 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
O3A C5A C8A 112.0(9) . . ?
O3A C5A C7A 109.7(8) . . ?
C8A C5A C7A 109.4(9) . . ?
O3A C5A C6A 106.1(9) . . ?
C8A C5A C6A 109.9(8) . . ?
C7A C5A C6A 109.7(9) . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6AB 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
C5A C6A H6AC 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C5A C7A H7AA 109.5 . . ?
C5A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C5A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C5A C8A H8AA 109.5 . . ?
C5A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C5A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
O4A C9A C17A 112.9(10) . . ?
O4A C9A C10A 110.2(13) . . ?
C17A C9A C10A 108.4(10) . . ?
O4A C9A H9A 108.4 . . ?
C17A C9A H9A 108.4 . . ?
C10A C9A H9A 108.4 . . ?
N1A C10A C9A 117.2(10) . . ?
N1A C10A H10C 108.0 . . ?
C9A C10A H10C 108.0 . . ?
N1A C10A H10D 108.0 . . ?
C9A C10A H10D 108.0 . . ?
H10C C10A H10D 107.3 . . ?
N1A C11A C12A 108.0(8) . . ?
N1A C11A H11C 110.1 . . ?
C12A C11A H11C 110.1 . . ?
N1A C11A H11D 110.1 . . ?
C12A C11A H11D 110.1 . . ?
H11C C11A H11D 108.4 . . ?
N2A C12A C11A 111.7(8) . . ?
N2A C12A H12C 109.3 . . ?
C11A C12A H12C 109.3 . . ?
N2A C12A H12D 109.3 . . ?
C11A C12A H12D 109.3 . . ?
H12C C12A H12D 107.9 . . ?
N1A C13A C14A 108.4(8) . . ?
N1A C13A H13C 110.0 . . ?
C14A C13A H13C 110.0 . . ?
N1A C13A H13D 110.0 . . ?
C14A C13A H13D 110.0 . . ?
H13C C13A H13D 108.4 . . ?
N2A C14A C13A 110.3(9) . . ?
N2A C14A H14C 109.6 . . ?
C13A C14A H14C 109.6 . . ?
N2A C14A H14D 109.6 . . ?
C13A C14A H14D 109.6 . . ?
H14C C14A H14D 108.1 . . ?
N1A C15A C16A 108.3(8) . . ?
N1A C15A H15C 110.0 . . ?
C16A C15A H15C 110.0 . . ?
N1A C15A H15D 110.0 . . ?
C16A C15A H15D 110.0 . . ?
H15C C15A H15D 108.4 . . ?
N2A C16A C15A 110.6(9) . . ?
N2A C16A H16C 109.5 . . ?
C15A C16A H16C 109.5 . . ?
N2A C16A H16D 109.5 . . ?
C15A C16A H16D 109.5 . . ?
H16C C16A H16D 108.1 . . ?
C18A C17A C9A 115.0(11) . . ?
C18A C17A H17C 108.5 . . ?
C9A C17A H17C 108.5 . . ?
C18A C17A H17D 108.5 . . ?
C9A C17A H17D 108.5 . . ?
H17C C17A H17D 107.5 . . ?
C17A C18A H18D 109.5 . . ?
C17A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C17A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 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
O3 Si1 O2 C1 89.6(6) . . . . ?
O1A Si1 O2 C1 -145.5(5) . . . . ?
O4 Si1 O2 C1 -28.6(6) . . . . ?
O2 Si1 O3 C5 64.4(6) . . . . ?
O1A Si1 O3 C5 -55.2(6) . . . . ?
O4 Si1 O3 C5 -175.7(5) . . . . ?
O3 Si1 O4 C9 49.2(4) . . . . ?
O2 Si1 O4 C9 174.1(3) . . . . ?
O1A Si1 O4 C9 -73.4(4) . . . . ?
Si1 O2 C1 C4 -47.3(7) . . . . ?
Si1 O2 C1 C3 -167.2(5) . . . . ?
Si1 O2 C1 C2 74.3(7) . . . . ?
Si1 O3 C5 C7 5.3(8) . . . . ?
Si1 O3 C5 C6 -117.1(6) . . . . ?
Si1 O3 C5 C8 124.5(6) . . . . ?
Si1 O4 C9 C10 138.4(4) . . . . ?
Si1 O4 C9 C17 -100.1(5) . . . . ?
C13 N1 C10 C9 74.0(8) . . . . ?
C11 N1 C10 C9 -49.1(8) . . . . ?
C15 N1 C10 C9 -167.3(7) . . . . ?
O4 C9 C10 N1 -70.6(7) . . . . ?
C17 C9 C10 N1 166.9(5) . . . . ?
C13 N1 C11 C12 64.7(6) . . . . ?
C10 N1 C11 C12 -169.6(5) . . . . ?
C15 N1 C11 C12 -52.2(6) . . . . ?
C16 N2 C12 C11 65.8(7) . . . . ?
C14 N2 C12 C11 -52.0(7) . . . . ?
N1 C11 C12 N2 -10.9(8) . . . . ?
C10 N1 C13 C14 -177.5(5) . . . . ?
C11 N1 C13 C14 -52.4(7) . . . . ?
C15 N1 C13 C14 64.6(7) . . . . ?
C12 N2 C14 C13 64.5(7) . . . . ?
C16 N2 C14 C13 -52.7(7) . . . . ?
N1 C13 C14 N2 -10.5(9) . . . . ?
C13 N1 C15 C16 -53.5(6) . . . . ?
C10 N1 C15 C16 -175.5(5) . . . . ?
C11 N1 C15 C16 63.7(6) . . . . ?
C12 N2 C16 C15 -53.4(6) . . . . ?
C14 N2 C16 C15 64.3(7) . . . . ?
N1 C15 C16 N2 -9.5(8) . . . . ?
O4 C9 C17 C18 -63.9(6) . . . . ?
C10 C9 C17 C18 58.0(7) . . . . ?
O3A Si1A O2A C1A -8(2) . . . . ?
O1B Si1A O2A C1A 116.1(16) . . . . ?
O4A Si1A O2A C1A -127.0(16) . . . . ?
O2A Si1A O3A C5A 132.0(14) . . . . ?
O1B Si1A O3A C5A 12.3(17) . . . . ?
O4A Si1A O3A C5A -106.3(14) . . . . ?
O2A Si1A O4A C9A 17.3(14) . . . . ?
O3A Si1A O4A C9A -107.5(11) . . . . ?
O1B Si1A O4A C9A 131.7(11) . . . . ?
Si1A O2A C1A C4A 59(2) . . . . ?
Si1A O2A C1A C3A -62.4(19) . . . . ?
Si1A O2A C1A C2A 179.7(16) . . . . ?
Si1A O3A C5A C8A 108.7(15) . . . . ?
Si1A O3A C5A C7A -13.0(17) . . . . ?
Si1A O3A C5A C6A -131.4(15) . . . . ?
Si1A O4A C9A C17A 90.0(14) . . . . ?
Si1A O4A C9A C10A -148.7(14) . . . . ?
C13A N1A C10A C9A 41(3) . . . . ?
C15A N1A C10A C9A 160(2) . . . . ?
C11A N1A C10A C9A -81(2) . . . . ?
O4A C9A C10A N1A 58(2) . . . . ?
C17A C9A C10A N1A -177.9(15) . . . . ?
C10A N1A C11A C12A 173.9(16) . . . . ?
C13A N1A C11A C12A 49.0(18) . . . . ?
C15A N1A C11A C12A -67.7(17) . . . . ?
C16A N2A C12A C11A 49(2) . . . . ?
C14A N2A C12A C11A -67.7(19) . . . . ?
N1A C11A C12A N2A 17(3) . . . . ?
C10A N1A C13A C14A 166.2(18) . . . . ?
C15A N1A C13A C14A 48(2) . . . . ?
C11A N1A C13A C14A -69.3(19) . . . . ?
C12A N2A C14A C13A 46(2) . . . . ?
C16A N2A C14A C13A -70.3(19) . . . . ?
N1A C13A C14A N2A 19(3) . . . . ?
C10A N1A C15A C16A 169.1(17) . . . . ?
C13A N1A C15A C16A -69.0(18) . . . . ?
C11A N1A C15A C16A 47.8(19) . . . . ?
C12A N2A C16A C15A -69.3(19) . . . . ?
C14A N2A C16A C15A 48(2) . . . . ?
N1A C15A C16A N2A 18(3) . . . . ?
O4A C9A C17A C18A 66.5(18) . . . . ?
C10A C9A C17A C18A -56(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1A^a H1A^a I1 0.828(14) 2.67(3) 3.392(4) 147(4) . yes
O1B^b H1B^b I1 0.848(14) 2.67(3) 3.488(14) 163(7) . yes

_refine_diff_density_max         0.599
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.067

