# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_olev73
_database_code_depnum_ccdc_archive 'CCDC 2040914'
loop_
_audit_author_name
_audit_author_address
'Daniel Chartrand'
;Universite de Montreal
Canada
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 Fe N2 O5, 2(Cl O4), H2 O, C4 H9 O'
_chemical_formula_sum            'C30 H55 Cl2 Fe N2 O15'
_chemical_formula_weight         810.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.8528(6)
_cell_length_b                   11.1751(5)
_cell_length_c                   16.1835(8)
_cell_angle_alpha                90
_cell_angle_beta                 90.483(3)
_cell_angle_gamma                90
_cell_volume                     1962.68(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.145
_cell_measurement_theta_min      2.731
_shelx_estimated_absorpt_T_max   0.792
_shelx_estimated_absorpt_T_min   0.279
_exptl_absorpt_coefficient_mu    4.903
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_correction_T_min  0.2706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1229 before and 0.0416 after correction. The Ratio of minimum to maximum transmission is 0.5899. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             858
_exptl_crystal_recrystallization_method 
'solubilized in DME, crystal grown from slow diffusion of diethyl ether'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            54206
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.142
_diffrn_reflns_theta_min         2.730
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    0.958
_reflns_Friedel_fraction_max     0.955
_reflns_number_gt                7231
_reflns_number_total             7289
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2019) V8.40A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2019) V8.40A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.000(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         7289
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0586P)²+0.7683P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0835
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.000(3)
 0.000(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
3. Restrained distances
 H1-O1 = H5B-O5 = O5-H5A = H6B-O6 = O6-H6A
 0.84 with sigma of 0.001
 H5A-H5B = H6B-H6A
 1.32 with sigma of 0.002
 H2-O2
 0.842 with sigma of 0.001
4.a Ternary CH refined with riding coordinates:
 C6(H6), C17(H17)
4.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C33(H33A,H33B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C15(H15), C31(H31)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C34(H34A,
 H34B,H34C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28922(4) 0.58484(4) 0.21720(2) 0.01666(11) Uani 1 1 d . . . . .
O1 O 0.16856(18) 0.43033(17) 0.17876(13) 0.0219(4) Uani 1 1 d D . . . .
H1 H 0.201(3) 0.3670(19) 0.161(2) 0.033 Uiso 1 1 d D U . . .
O2 O 0.47086(18) 0.64126(19) 0.26524(12) 0.0215(4) Uani 1 1 d D . . . .
H2 H 0.489(4) 0.597(3) 0.3058(14) 0.032 Uiso 1 1 d D U . . .
O3 O 0.34458(19) 0.60929(19) 0.09046(12) 0.0233(4) Uani 1 1 d . . . . .
O4 O 0.41155(19) 0.42450(19) 0.18802(13) 0.0236(4) Uani 1 1 d . . . . .
O5 O 0.2524(2) 0.5403(2) 0.34046(13) 0.0262(4) Uani 1 1 d D . . . .
H5A H 0.237(4) 0.587(2) 0.3796(13) 0.039 Uiso 1 1 d D U . . .
H5B H 0.239(4) 0.4723(11) 0.3605(18) 0.039 Uiso 1 1 d D U . . .
N1 N 0.0995(2) 0.6469(2) 0.18533(15) 0.0184(5) Uani 1 1 d . . . . .
N2 N 0.2812(2) 0.7784(2) 0.24673(15) 0.0195(5) Uani 1 1 d . . . . .
C1 C 0.0820(3) 0.7670(2) 0.18773(17) 0.0186(5) Uani 1 1 d . . . . .
C2 C 0.0020(3) 0.8260(3) 0.13332(18) 0.0205(6) Uani 1 1 d . . . . .
C3 C -0.0659(3) 0.7538(3) 0.07920(18) 0.0223(6) Uani 1 1 d . . . . .
H3 H -0.120997 0.790300 0.040874 0.027 Uiso 1 1 calc R U . . .
C4 C -0.0548(3) 0.6308(3) 0.08002(18) 0.0217(6) Uani 1 1 d . . . . .
H4 H -0.103560 0.582314 0.044311 0.026 Uiso 1 1 calc R U . . .
C5 C 0.0302(2) 0.5797(3) 0.13486(16) 0.0188(5) Uani 1 1 d . . . . .
C6 C 0.0499(3) 0.4467(3) 0.14105(18) 0.0216(6) Uani 1 1 d . . . . .
H6 H 0.051691 0.412524 0.083981 0.026 Uiso 1 1 calc R U . . .
C7 C -0.0525(3) 0.3815(3) 0.1911(2) 0.0266(6) Uani 1 1 d . . . . .
C8 C -0.1756(3) 0.3897(3) 0.1443(2) 0.0349(8) Uani 1 1 d . . . . .
H8A H -0.165202 0.359726 0.087876 0.052 Uiso 1 1 calc R U . . .
H8B H -0.202754 0.473277 0.142403 0.052 Uiso 1 1 calc R U . . .
H8C H -0.237514 0.341302 0.172704 0.052 Uiso 1 1 calc R U . . .
C9 C -0.0652(3) 0.4357(3) 0.2768(2) 0.0357(8) Uani 1 1 d . . . . .
H9A H 0.015033 0.434449 0.305099 0.054 Uiso 1 1 calc R U . . .
H9B H -0.124669 0.389047 0.308717 0.054 Uiso 1 1 calc R U . . .
H9C H -0.094041 0.518490 0.271913 0.054 Uiso 1 1 calc R U . . .
C10 C -0.0164(4) 0.2494(3) 0.1972(3) 0.0469(10) Uani 1 1 d . . . . .
H10A H 0.060284 0.241851 0.229129 0.070 Uiso 1 1 calc R U . . .
H10B H -0.004350 0.217070 0.141545 0.070 Uiso 1 1 calc R U . . .
H10C H -0.082062 0.204818 0.224720 0.070 Uiso 1 1 calc R U . . .
C11 C -0.0098(3) 0.9597(3) 0.1274(2) 0.0260(6) Uani 1 1 d . . . . .
H11A H -0.082443 0.985824 0.158150 0.039 Uiso 1 1 calc R U . . .
H11B H -0.018770 0.983007 0.069338 0.039 Uiso 1 1 calc R U . . .
H11C H 0.064064 0.997325 0.151018 0.039 Uiso 1 1 calc R U . . .
C12 C 0.1668(3) 0.8270(2) 0.24760(18) 0.0200(5) Uani 1 1 d . . . . .
C13 C 0.1341(3) 0.9172(3) 0.30307(19) 0.0235(6) Uani 1 1 d . . . . .
C14 C 0.2305(3) 0.9678(3) 0.3493(2) 0.0292(7) Uani 1 1 d . . . . .
H14 H 0.213626 1.032351 0.385732 0.035 Uiso 1 1 calc R U . . .
C15 C 0.3493(3) 0.9257(3) 0.3430(2) 0.0292(7) Uani 1 1 d . . . . .
H15 H 0.414935 0.963070 0.372480 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3711(3) 0.8274(3) 0.29267(18) 0.0225(6) Uani 1 1 d . . . . .
C17 C 0.4943(3) 0.7627(3) 0.29014(18) 0.0220(6) Uani 1 1 d . . . . .
H17 H 0.528495 0.760812 0.347696 0.026 Uiso 1 1 calc R U . . .
C18 C 0.5933(3) 0.8194(3) 0.2336(2) 0.0286(7) Uani 1 1 d . . . . .
C19 C 0.6220(3) 0.9465(3) 0.2625(2) 0.0373(8) Uani 1 1 d . . . . .
H19A H 0.644947 0.945237 0.321214 0.056 Uiso 1 1 calc R U . . .
H19B H 0.549119 0.997073 0.254581 0.056 Uiso 1 1 calc R U . . .
H19C H 0.690526 0.978805 0.230328 0.056 Uiso 1 1 calc R U . . .
C20 C 0.5505(3) 0.8210(4) 0.1433(2) 0.0361(8) Uani 1 1 d . . . . .
H20A H 0.534956 0.738884 0.124614 0.054 Uiso 1 1 calc R U . . .
H20B H 0.614642 0.857125 0.109044 0.054 Uiso 1 1 calc R U . . .
H20C H 0.474572 0.867954 0.138252 0.054 Uiso 1 1 calc R U . . .
C21 C 0.7097(3) 0.7423(3) 0.2432(2) 0.0349(7) Uani 1 1 d . . . . .
H21A H 0.732505 0.737045 0.301842 0.052 Uiso 1 1 calc R U . . .
H21B H 0.777329 0.778905 0.212432 0.052 Uiso 1 1 calc R U . . .
H21C H 0.693540 0.661894 0.221604 0.052 Uiso 1 1 calc R U . . .
C22 C 0.0036(3) 0.9535(3) 0.3201(2) 0.0274(6) Uani 1 1 d . . . . .
H22A H -0.012007 0.947756 0.379528 0.041 Uiso 1 1 calc R U . . .
H22B H -0.052992 0.900357 0.290122 0.041 Uiso 1 1 calc R U . . .
H22C H -0.009485 1.036186 0.301779 0.041 Uiso 1 1 calc R U . . .
C23 C 0.3963(3) 0.5046(3) 0.05248(19) 0.0280(6) Uani 1 1 d . . . . .
H23A H 0.442905 0.527272 0.002513 0.034 Uiso 1 1 calc R U . . .
H23B H 0.330025 0.448439 0.036011 0.034 Uiso 1 1 calc R U . . .
C24 C 0.4808(3) 0.4468(3) 0.1148(2) 0.0284(6) Uani 1 1 d . . . . .
H24A H 0.513459 0.370693 0.092604 0.034 Uiso 1 1 calc R U . . .
H24B H 0.551147 0.500305 0.127480 0.034 Uiso 1 1 calc R U . . .
C25 C 0.2918(3) 0.6908(3) 0.03211(19) 0.0289(7) Uani 1 1 d . . . . .
H25A H 0.218158 0.654811 0.007010 0.043 Uiso 1 1 calc R U . . .
H25B H 0.351989 0.708437 -0.011026 0.043 Uiso 1 1 calc R U . . .
H25C H 0.269100 0.765100 0.060325 0.043 Uiso 1 1 calc R U . . .
C26 C 0.4785(3) 0.3523(3) 0.2464(2) 0.0325(7) Uani 1 1 d . . . . .
H26A H 0.555466 0.392750 0.261766 0.049 Uiso 1 1 calc R U . . .
H26B H 0.497241 0.274550 0.221534 0.049 Uiso 1 1 calc R U . . .
H26C H 0.428425 0.340366 0.295868 0.049 Uiso 1 1 calc R U . . .
Cl1 Cl 0.31813(6) 0.12793(6) 0.09441(5) 0.02534(16) Uani 1 1 d . . . . .
O11 O 0.2434(3) 0.2342(3) 0.07972(18) 0.0450(7) Uani 1 1 d . . . . .
O12 O 0.4455(3) 0.1569(3) 0.0890(2) 0.0497(7) Uani 1 1 d . . . . .
O13 O 0.2838(3) 0.0341(3) 0.0400(2) 0.0593(9) Uani 1 1 d . . . . .
O14 O 0.2953(3) 0.0901(4) 0.1782(2) 0.0609(8) Uani 1 1 d . . . . .
Cl2 Cl 0.29306(8) 0.29916(7) 0.48482(5) 0.03225(18) Uani 1 1 d . . . . .
O21 O 0.2398(4) 0.3114(3) 0.40401(18) 0.0560(9) Uani 1 1 d . . . . .
O22 O 0.4077(3) 0.3610(3) 0.4903(2) 0.0596(9) Uani 1 1 d . . . . .
O23 O 0.2124(4) 0.3501(4) 0.5427(3) 0.0772(12) Uani 1 1 d . . . . .
O24 O 0.3081(3) 0.1744(3) 0.5002(2) 0.0596(9) Uani 1 1 d . . . . .
O6 O 0.5562(3) 0.5239(2) 0.39629(17) 0.0458(7) Uani 1 1 d D . . . .
H6A H 0.585(4) 0.571(3) 0.4319(17) 0.069 Uiso 1 1 d D U . . .
H6B H 0.509(3) 0.480(3) 0.424(2) 0.069 Uiso 1 1 d D U . . .
O31 O 0.2046(3) 0.6919(3) 0.46675(17) 0.0506(7) Uani 1 1 d . . . . .
C31 C 0.0865(5) 0.7028(5) 0.5005(3) 0.0632(13) Uani 1 1 d . . . . .
H31 H 0.064284 0.751730 0.545973 0.076 Uiso 1 1 calc R U . . .
C32 C 0.0012(5) 0.6231(6) 0.4516(4) 0.0726(16) Uani 1 1 d . . . . .
H32A H 0.033006 0.541071 0.452257 0.109 Uiso 1 1 calc R U . . .
H32B H -0.004146 0.651797 0.394497 0.109 Uiso 1 1 calc R U . . .
H32C H -0.080937 0.624608 0.476370 0.109 Uiso 1 1 calc R U . . .
C33 C 0.3028(6) 0.7495(5) 0.5139(3) 0.0648(14) Uani 1 1 d . . . . .
H33A H 0.274018 0.828831 0.532864 0.078 Uiso 1 1 calc R U . . .
H33B H 0.374413 0.762334 0.477457 0.078 Uiso 1 1 calc R U . . .
C34 C 0.3430(6) 0.6775(5) 0.5873(3) 0.0700(15) Uani 1 1 d . . . . .
H34A H 0.371514 0.598726 0.568961 0.105 Uiso 1 1 calc R U . . .
H34B H 0.273441 0.667577 0.624914 0.105 Uiso 1 1 calc R U . . .
H34C H 0.410293 0.719062 0.616058 0.105 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
Fe1 O1 2.252(2) . ?
Fe1 O2 2.205(2) . ?
Fe1 O3 2.160(2) . ?
Fe1 O4 2.282(2) . ?
Fe1 O5 2.098(2) . ?
Fe1 N1 2.229(2) . ?
Fe1 N2 2.218(2) . ?
O1 H1 0.8400(15) . ?
O1 C6 1.432(3) . ?
O2 H2 0.8419(15) . ?
O2 C17 1.438(4) . ?
O3 C23 1.438(4) . ?
O3 C25 1.428(4) . ?
O4 C24 1.430(4) . ?
O4 C26 1.435(4) . ?
O5 H5A 0.8398(15) . ?
O5 H5B 0.8399(15) . ?
N1 C1 1.356(4) . ?
N1 C5 1.337(4) . ?
N2 C12 1.355(4) . ?
N2 C16 1.339(4) . ?
C1 C2 1.397(4) . ?
C1 C12 1.490(4) . ?
C2 C3 1.396(4) . ?
C2 C11 1.502(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(4) . ?
C5 C6 1.504(4) . ?
C6 H6 1.0000 . ?
C6 C7 1.562(4) . ?
C7 C8 1.533(4) . ?
C7 C9 1.521(5) . ?
C7 C10 1.529(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.398(4) . ?
C13 C14 1.401(4) . ?
C13 C22 1.501(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.390(4) . ?
C16 C17 1.520(4) . ?
C17 H17 1.0000 . ?
C17 C18 1.553(4) . ?
C18 C19 1.527(5) . ?
C18 C20 1.530(5) . ?
C18 C21 1.536(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Cl1 O11 1.456(3) . ?
Cl1 O12 1.423(3) . ?
Cl1 O13 1.417(3) . ?
Cl1 O14 1.444(3) . ?
Cl2 O21 1.432(3) . ?
Cl2 O22 1.425(3) . ?
Cl2 O23 1.408(4) . ?
Cl2 O24 1.425(3) . ?
O6 H6A 0.8400(15) . ?
O6 H6B 0.8400(15) . ?
O31 C31 1.403(6) . ?
O31 C33 1.455(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.504(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.496(7) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O4 71.25(7) . . ?
O2 Fe1 O1 146.39(8) . . ?
O2 Fe1 O4 77.15(8) . . ?
O2 Fe1 N1 144.49(9) . . ?
O2 Fe1 N2 71.44(8) . . ?
O3 Fe1 O1 90.02(8) . . ?
O3 Fe1 O2 92.50(8) . . ?
O3 Fe1 O4 74.68(8) . . ?
O3 Fe1 N1 90.27(8) . . ?
O3 Fe1 N2 95.33(8) . . ?
O5 Fe1 O1 88.05(8) . . ?
O5 Fe1 O2 84.80(8) . . ?
O5 Fe1 O3 171.91(8) . . ?
O5 Fe1 O4 97.27(8) . . ?
O5 Fe1 N1 96.36(9) . . ?
O5 Fe1 N2 91.05(9) . . ?
N1 Fe1 O1 68.94(8) . . ?
N1 Fe1 O4 137.25(8) . . ?
N2 Fe1 O1 141.62(8) . . ?
N2 Fe1 O4 146.59(9) . . ?
N2 Fe1 N1 73.05(9) . . ?
Fe1 O1 H1 120(3) . . ?
C6 O1 Fe1 122.57(16) . . ?
C6 O1 H1 110(3) . . ?
Fe1 O2 H2 108(3) . . ?
C17 O2 Fe1 121.61(17) . . ?
C17 O2 H2 107(3) . . ?
C23 O3 Fe1 114.58(17) . . ?
C25 O3 Fe1 126.54(18) . . ?
C25 O3 C23 113.1(2) . . ?
C24 O4 Fe1 110.21(17) . . ?
C24 O4 C26 112.1(2) . . ?
C26 O4 Fe1 126.66(18) . . ?
Fe1 O5 H5A 128(2) . . ?
Fe1 O5 H5B 128(2) . . ?
H5A O5 H5B 103.6(4) . . ?
C1 N1 Fe1 115.50(19) . . ?
C5 N1 Fe1 118.71(19) . . ?
C5 N1 C1 119.7(2) . . ?
C12 N2 Fe1 115.49(18) . . ?
C16 N2 Fe1 119.22(19) . . ?
C16 N2 C12 119.6(2) . . ?
N1 C1 C2 122.4(3) . . ?
N1 C1 C12 112.2(2) . . ?
C2 C1 C12 125.1(3) . . ?
C1 C2 C11 124.2(3) . . ?
C3 C2 C1 116.4(3) . . ?
C3 C2 C11 119.4(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(3) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 118.1(3) . . ?
C5 C4 H4 121.0 . . ?
N1 C5 C4 121.6(3) . . ?
N1 C5 C6 115.8(2) . . ?
C4 C5 C6 122.6(3) . . ?
O1 C6 C5 106.4(2) . . ?
O1 C6 H6 108.7 . . ?
O1 C6 C7 111.1(2) . . ?
C5 C6 H6 108.7 . . ?
C5 C6 C7 113.2(2) . . ?
C7 C6 H6 108.7 . . ?
C8 C7 C6 109.7(3) . . ?
C9 C7 C6 110.9(3) . . ?
C9 C7 C8 110.0(3) . . ?
C9 C7 C10 110.5(3) . . ?
C10 C7 C6 107.5(3) . . ?
C10 C7 C8 108.1(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C1 112.0(2) . . ?
N2 C12 C13 122.2(3) . . ?
C13 C12 C1 125.7(3) . . ?
C12 C13 C14 116.2(3) . . ?
C12 C13 C22 123.9(3) . . ?
C14 C13 C22 119.6(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 120.7 . . ?
C14 C15 C16 118.5(3) . . ?
C16 C15 H15 120.7 . . ?
N2 C16 C15 121.5(3) . . ?
N2 C16 C17 115.3(3) . . ?
C15 C16 C17 123.1(3) . . ?
O2 C17 C16 107.6(2) . . ?
O2 C17 H17 107.7 . . ?
O2 C17 C18 110.0(2) . . ?
C16 C17 H17 107.7 . . ?
C16 C17 C18 115.8(3) . . ?
C18 C17 H17 107.7 . . ?
C19 C18 C17 109.8(3) . . ?
C19 C18 C20 110.0(3) . . ?
C19 C18 C21 108.9(3) . . ?
C20 C18 C17 111.2(3) . . ?
C20 C18 C21 110.3(3) . . ?
C21 C18 C17 106.5(3) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 H23A 110.2 . . ?
O3 C23 H23B 110.2 . . ?
O3 C23 C24 107.5(2) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
O4 C24 C23 108.0(2) . . ?
O4 C24 H24A 110.1 . . ?
O4 C24 H24B 110.1 . . ?
C23 C24 H24A 110.1 . . ?
C23 C24 H24B 110.1 . . ?
H24A C24 H24B 108.4 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O12 Cl1 O11 110.13(19) . . ?
O12 Cl1 O14 107.4(2) . . ?
O13 Cl1 O11 111.02(17) . . ?
O13 Cl1 O12 112.41(18) . . ?
O13 Cl1 O14 108.7(2) . . ?
O14 Cl1 O11 107.0(2) . . ?
O22 Cl2 O21 110.9(2) . . ?
O22 Cl2 O24 111.4(2) . . ?
O23 Cl2 O21 108.7(3) . . ?
O23 Cl2 O22 108.0(2) . . ?
O23 Cl2 O24 110.5(3) . . ?
O24 Cl2 O21 107.35(19) . . ?
H6A O6 H6B 103.6(4) . . ?
C31 O31 C33 115.2(4) . . ?
O31 C31 H31 126.1 . . ?
O31 C31 C32 107.8(4) . . ?
C32 C31 H31 126.1 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O31 C33 H33A 109.1 . . ?
O31 C33 H33B 109.1 . . ?
O31 C33 C34 112.7(4) . . ?
H33A C33 H33B 107.8 . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 O11 0.8400(15) 2.042(15) 2.838(3) 158(4) . yes
O2 H2 O6 0.8419(15) 1.825(9) 2.654(3) 168(4) . yes
O5 H5A O31 0.8398(15) 1.868(4) 2.708(4) 179(4) . yes
O5 H5B O21 0.8399(15) 1.931(9) 2.761(4) 169(4) . yes
O6 H6A O24 0.8400(15) 1.965(12) 2.786(4) 166(4) 2_656 yes
O6 H6B O22 0.8400(15) 2.039(7) 2.876(4) 174(5) . yes

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
Fe1 O1 C6 C5 0.0(3) . . . . ?
Fe1 O1 C6 C7 -123.7(2) . . . . ?
Fe1 O2 C17 C16 10.9(3) . . . . ?
Fe1 O2 C17 C18 -116.0(2) . . . . ?
Fe1 O3 C23 C24 -42.0(3) . . . . ?
Fe1 O4 C24 C23 -42.5(3) . . . . ?
Fe1 N1 C1 C2 145.8(2) . . . . ?
Fe1 N1 C1 C12 -28.0(3) . . . . ?
Fe1 N1 C5 C4 -147.0(2) . . . . ?
Fe1 N1 C5 C6 33.0(3) . . . . ?
Fe1 N2 C12 C1 -31.3(3) . . . . ?
Fe1 N2 C12 C13 144.7(2) . . . . ?
Fe1 N2 C16 C15 -150.9(3) . . . . ?
Fe1 N2 C16 C17 25.0(3) . . . . ?
O1 C6 C7 C8 -174.1(2) . . . . ?
O1 C6 C7 C9 64.3(3) . . . . ?
O1 C6 C7 C10 -56.7(4) . . . . ?
O2 C17 C18 C19 -177.5(3) . . . . ?
O2 C17 C18 C20 60.5(3) . . . . ?
O2 C17 C18 C21 -59.7(3) . . . . ?
O3 C23 C24 O4 55.4(3) . . . . ?
N1 C1 C2 C3 4.0(4) . . . . ?
N1 C1 C2 C11 -172.9(3) . . . . ?
N1 C1 C12 N2 39.1(3) . . . . ?
N1 C1 C12 C13 -136.8(3) . . . . ?
N1 C5 C6 O1 -20.3(3) . . . . ?
N1 C5 C6 C7 102.1(3) . . . . ?
N2 C12 C13 C14 9.4(4) . . . . ?
N2 C12 C13 C22 -165.2(3) . . . . ?
N2 C16 C17 O2 -22.3(3) . . . . ?
N2 C16 C17 C18 101.2(3) . . . . ?
C1 N1 C5 C4 4.4(4) . . . . ?
C1 N1 C5 C6 -175.7(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C1 C12 C13 C14 -175.1(3) . . . . ?
C1 C12 C13 C22 10.4(5) . . . . ?
C2 C1 C12 N2 -134.5(3) . . . . ?
C2 C1 C12 C13 49.6(4) . . . . ?
C2 C3 C4 C5 -2.3(4) . . . . ?
C3 C4 C5 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 180.0(3) . . . . ?
C4 C5 C6 O1 159.7(2) . . . . ?
C4 C5 C6 C7 -78.0(3) . . . . ?
C5 N1 C1 C2 -6.5(4) . . . . ?
C5 N1 C1 C12 179.7(2) . . . . ?
C5 C6 C7 C8 66.3(3) . . . . ?
C5 C6 C7 C9 -55.4(3) . . . . ?
C5 C6 C7 C10 -176.4(3) . . . . ?
C11 C2 C3 C4 177.5(3) . . . . ?
C12 N2 C16 C15 1.5(4) . . . . ?
C12 N2 C16 C17 177.4(2) . . . . ?
C12 C1 C2 C3 177.0(3) . . . . ?
C12 C1 C2 C11 0.0(5) . . . . ?
C12 C13 C14 C15 -3.3(5) . . . . ?
C13 C14 C15 C16 -3.2(5) . . . . ?
C14 C15 C16 N2 4.3(5) . . . . ?
C14 C15 C16 C17 -171.3(3) . . . . ?
C15 C16 C17 O2 153.6(3) . . . . ?
C15 C16 C17 C18 -83.0(4) . . . . ?
C16 N2 C12 C1 175.3(2) . . . . ?
C16 N2 C12 C13 -8.6(4) . . . . ?
C16 C17 C18 C19 60.2(3) . . . . ?
C16 C17 C18 C20 -61.8(4) . . . . ?
C16 C17 C18 C21 178.0(3) . . . . ?
C22 C13 C14 C15 171.5(3) . . . . ?
C25 O3 C23 C24 162.9(2) . . . . ?
C26 O4 C24 C23 170.7(3) . . . . ?
C31 O31 C33 C34 78.6(6) . . . . ?
C33 O31 C31 C32 -171.4(4) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.000(3)
2 0.000(3)

####################################################################### 
# 
# 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_olev741
_database_code_depnum_ccdc_archive 'CCDC 2040915'
loop_
_audit_author_name
_audit_author_address
'Daniel Chartrand'
;Universite de Montreal
Canada
;
_audit_update_record             
;
2020-10-27 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_audit_creation_date             2019-11-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
daniel.chartrand.1@umontreal.ca
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H30 N O2 Si'
_chemical_formula_sum            'C17 H30 N O2 Si'
_chemical_formula_weight         308.51
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.1449(4)
_cell_length_b                   39.232(2)
_cell_length_c                   7.1589(4)
_cell_angle_alpha                90
_cell_angle_beta                 109.605(3)
_cell_angle_gamma                90
_cell_volume                     1890.37(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4750
_cell_measurement_temperature    100
_cell_measurement_theta_max      69.776
_cell_measurement_theta_min      2.252
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.832
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  0.7533
_exptl_absorpt_correction_T_min  0.6160
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0938 before and 0.0636 after correction. The Ratio of minimum to maximum transmission is 0.8177. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             676
_exptl_crystal_recrystallization_method 
'Solubilized in hot hexanes (70 C), slow cool down to RT.'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_special_details           
;
X-ray crystallographic data for I were collected from a single crystal
sample, which was mounted on a loop fiber. Data were collected using
a Bruker Smart diffractometer equipped with an APEX II CCD Detector,
an Incoatec IMuS source and a Quazar MX mirror. The crystal-to-detector distance 
was 4.0 cm, and the data collection was carried out in 512 x 512 pixel mode.
The initial unit cell parameters were determined by a least-squares fit
of the angular setting of strong reflections, collected by a 180.0 degree
scan in 180 frames over three different parts of the reciprocal space
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7083
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.109
_diffrn_reflns_theta_min         2.252
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 8.3
_diffrn_detector_type            'Bruker APEX2 CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Smart APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Quazar MX Mirror Optics'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Microfocus Source'
_diffrn_source_target            Cu
_diffrn_source_type              'Incoatec I\mS High Brilliance Microsource'
_reflns_Friedel_coverage         0.947
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.975
_reflns_number_gt                6668
_reflns_number_total             7083
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
'SAINT (2019) V8.40A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_data_collection       
;
APEX 3 (2019) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction        
'SAINT (2019) V8.40A; Integration Software for Single Crystal Data. Bruker AXS Inc., Madison, WI 53719-1173.'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 2780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7083
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1117P)²+2.8308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2219
_refine_ls_wR_factor_ref         0.2250
_refine_special_details          
;
 Refined as a 3-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.600(6)
 0.181(4) 0.219(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Uiso/Uaniso restraints and constraints
N1 \\sim O3: within 1.5A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.5A
4.a Ternary CH refined with riding coordinates:
 C6(H6), C17(H17)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C14(H14), C15(H15)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.2966(4) 0.34159(7) 0.3014(4) 0.0405(6) Uani 1 1 d . . . . .
Si2 Si 0.2251(4) 0.65985(7) 0.3672(4) 0.0399(6) Uani 1 1 d . . . . .
O1 O 0.1464(10) 0.37335(18) 0.3132(10) 0.0404(15) Uani 1 1 d . . . . .
O2 O 0.2421(10) 0.62855(17) 0.2196(10) 0.0368(14) Uani 1 1 d . . . . .
O3 O 0.3390(9) 0.46556(18) 0.2078(8) 0.0353(14) Uani 1 1 d . U . . .
O4 O 0.1368(9) 0.53623(18) 0.4078(10) 0.0378(14) Uani 1 1 d . . . . .
N1 N 0.3203(10) 0.4602(2) 0.3772(12) 0.0349(16) Uani 1 1 d . U . . .
N2 N 0.3077(9) 0.5418(2) 0.3898(11) 0.0324(16) Uani 1 1 d . . . . .
C1 C 0.3832(12) 0.4847(2) 0.5229(14) 0.0325(19) Uani 1 1 d . . . . .
C2 C 0.3806(12) 0.4800(3) 0.7114(14) 0.0343(19) Uani 1 1 d . . . . .
C3 C 0.3051(12) 0.4491(3) 0.7562(12) 0.035(2) Uani 1 1 d . . . . .
H3 H 0.303072 0.444640 0.885946 0.042 Uiso 1 1 calc R U . . .
C4 C 0.2330(12) 0.4251(3) 0.6038(14) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.179697 0.404234 0.631230 0.043 Uiso 1 1 calc R U . . .
C5 C 0.2371(13) 0.4309(2) 0.4159(14) 0.0334(18) Uani 1 1 d . . . . .
C6 C 0.1438(14) 0.4070(2) 0.2437(16) 0.038(2) Uani 1 1 d . . . . .
H6 H 0.223996 0.407764 0.153047 0.045 Uiso 1 1 calc R U . . .
C7 C -0.0752(14) 0.4168(3) 0.1224(15) 0.041(2) Uani 1 1 d . . . . .
C8 C -0.2093(13) 0.4075(3) 0.2440(16) 0.043(2) Uani 1 1 d . . . . .
H8A H -0.158592 0.418493 0.374346 0.064 Uiso 1 1 calc R U . . .
H8B H -0.209922 0.382738 0.260988 0.064 Uiso 1 1 calc R U . . .
H8C H -0.344957 0.415441 0.174128 0.064 Uiso 1 1 calc R U . . .
C9 C -0.1441(17) 0.3957(3) -0.0693(17) 0.049(3) Uani 1 1 d . . . . .
H9A H -0.058262 0.400557 -0.147848 0.074 Uiso 1 1 calc R U . . .
H9B H -0.281581 0.401679 -0.146142 0.074 Uiso 1 1 calc R U . . .
H9C H -0.136414 0.371373 -0.036197 0.074 Uiso 1 1 calc R U . . .
C10 C -0.1000(14) 0.4542(3) 0.0719(16) 0.044(2) Uani 1 1 d . . . . .
H10A H -0.070404 0.467577 0.194209 0.066 Uiso 1 1 calc R U . . .
H10B H -0.237098 0.458644 -0.013315 0.066 Uiso 1 1 calc R U . . .
H10C H -0.008703 0.460820 0.002184 0.066 Uiso 1 1 calc R U . . .
C11 C 0.4500(14) 0.5084(2) 0.8614(13) 0.035(2) Uani 1 1 d . . . . .
H11A H 0.587020 0.514570 0.875544 0.053 Uiso 1 1 calc R U . . .
H11B H 0.444323 0.500749 0.989732 0.053 Uiso 1 1 calc R U . . .
H11C H 0.363756 0.528307 0.816373 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4547(13) 0.5169(2) 0.4570(11) 0.0293(17) Uani 1 1 d . . . . .
C13 C 0.6414(12) 0.5223(2) 0.4502(13) 0.0316(18) Uani 1 1 d . . . . .
C14 C 0.6877(14) 0.5527(2) 0.3808(14) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.819613 0.557339 0.385178 0.044 Uiso 1 1 calc R U . . .
C15 C 0.5366(14) 0.5767(3) 0.3034(14) 0.0357(19) Uani 1 1 d . . . . .
H15 H 0.564852 0.597280 0.247866 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3460(14) 0.5710(2) 0.3067(13) 0.0336(18) Uani 1 1 d . . . . .
C17 C 0.1740(15) 0.5946(3) 0.2148(15) 0.038(2) Uani 1 1 d . . . . .
H17 H 0.082475 0.593383 0.294040 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0528(14) 0.5854(3) -0.0064(15) 0.039(2) Uani 1 1 d . . . . .
C19 C 0.0020(13) 0.5475(3) -0.0273(13) 0.040(2) Uani 1 1 d . . . . .
H19A H -0.075830 0.542416 -0.165627 0.060 Uiso 1 1 calc R U . . .
H19B H -0.075621 0.541649 0.057948 0.060 Uiso 1 1 calc R U . . .
H19C H 0.124945 0.534115 0.012379 0.060 Uiso 1 1 calc R U . . .
C20 C -0.1382(16) 0.6061(3) -0.0709(17) 0.051(3) Uani 1 1 d . . . . .
H20A H -0.106065 0.630396 -0.052308 0.076 Uiso 1 1 calc R U . . .
H20B H -0.220023 0.599554 0.009149 0.076 Uiso 1 1 calc R U . . .
H20C H -0.211696 0.601627 -0.211181 0.076 Uiso 1 1 calc R U . . .
C21 C 0.1791(17) 0.5942(3) -0.1355(15) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.307554 0.582573 -0.083925 0.064 Uiso 1 1 calc R U . . .
H21B H 0.200529 0.618918 -0.132991 0.064 Uiso 1 1 calc R U . . .
H21C H 0.109938 0.586857 -0.272171 0.064 Uiso 1 1 calc R U . . .
C22 C 0.7916(13) 0.4937(2) 0.5151(15) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.812771 0.487930 0.653972 0.056 Uiso 1 1 calc R U . . .
H22B H 0.917668 0.500931 0.501563 0.056 Uiso 1 1 calc R U . . .
H22C H 0.741651 0.473577 0.431877 0.056 Uiso 1 1 calc R U . . .
C23 C 0.5392(16) 0.3448(4) 0.5106(18) 0.055(3) Uani 1 1 d . . . . .
H23A H 0.638374 0.330396 0.481840 0.082 Uiso 1 1 calc R U . . .
H23B H 0.521351 0.337099 0.633748 0.082 Uiso 1 1 calc R U . . .
H23C H 0.584628 0.368514 0.525344 0.082 Uiso 1 1 calc R U . . .
C24 C 0.3349(18) 0.3424(4) 0.0534(16) 0.055(3) Uani 1 1 d . . . . .
H24A H 0.405678 0.363238 0.042119 0.083 Uiso 1 1 calc R U . . .
H24B H 0.205636 0.341785 -0.052759 0.083 Uiso 1 1 calc R U . . .
H24C H 0.413332 0.322470 0.042028 0.083 Uiso 1 1 calc R U . . .
C25 C 0.154(2) 0.3023(3) 0.331(2) 0.059(3) Uani 1 1 d . . . . .
C26 C 0.274(3) 0.2704(3) 0.308(3) 0.092(6) Uani 1 1 d . . . . .
H26A H 0.414636 0.273425 0.387625 0.138 Uiso 1 1 calc R U . . .
H26B H 0.261871 0.267661 0.168106 0.138 Uiso 1 1 calc R U . . .
H26C H 0.222410 0.250042 0.353066 0.138 Uiso 1 1 calc R U . . .
C27 C 0.121(3) 0.3036(5) 0.529(3) 0.094(6) Uani 1 1 d . . . . .
H27A H 0.249710 0.302790 0.636264 0.141 Uiso 1 1 calc R U . . .
H27B H 0.040413 0.284003 0.540671 0.141 Uiso 1 1 calc R U . . .
H27C H 0.052092 0.324731 0.538548 0.141 Uiso 1 1 calc R U . . .
C28 C -0.0480(18) 0.3009(3) 0.169(2) 0.063(3) Uani 1 1 d . . . . .
H28A H -0.111664 0.278961 0.174854 0.095 Uiso 1 1 calc R U . . .
H28B H -0.030923 0.303295 0.039331 0.095 Uiso 1 1 calc R U . . .
H28C H -0.131530 0.319452 0.187808 0.095 Uiso 1 1 calc R U . . .
C29 C -0.0172(15) 0.6576(3) 0.415(2) 0.053(3) Uani 1 1 d . . . . .
H29A H -0.127121 0.659484 0.288609 0.080 Uiso 1 1 calc R U . . .
H29B H -0.024736 0.676254 0.502505 0.080 Uiso 1 1 calc R U . . .
H29C H -0.026406 0.635711 0.477363 0.080 Uiso 1 1 calc R U . . .
C30 C 0.4347(15) 0.6569(4) 0.6097(16) 0.053(3) Uani 1 1 d . . . . .
H30A H 0.436694 0.677457 0.688234 0.079 Uiso 1 1 calc R U . . .
H30B H 0.560969 0.654915 0.584734 0.079 Uiso 1 1 calc R U . . .
H30C H 0.415834 0.636824 0.682841 0.079 Uiso 1 1 calc R U . . .
C31 C 0.2461(18) 0.7002(3) 0.229(2) 0.054(3) Uani 1 1 d . . . . .
C32 C 0.088(2) 0.6998(4) 0.021(2) 0.071(4) Uani 1 1 d . . . . .
H32A H 0.080217 0.676947 -0.036330 0.107 Uiso 1 1 calc R U . . .
H32B H 0.125174 0.716228 -0.064256 0.107 Uiso 1 1 calc R U . . .
H32C H -0.041025 0.706109 0.030022 0.107 Uiso 1 1 calc R U . . .
C33 C 0.216(3) 0.7312(4) 0.344(3) 0.078(5) Uani 1 1 d . . . . .
H33A H 0.087251 0.729288 0.364907 0.117 Uiso 1 1 calc R U . . .
H33B H 0.217566 0.751925 0.268647 0.117 Uiso 1 1 calc R U . . .
H33C H 0.322400 0.732175 0.472702 0.117 Uiso 1 1 calc R U . . .
C34 C 0.454(2) 0.7025(4) 0.207(3) 0.071(4) Uani 1 1 d . . . . .
H34A H 0.556298 0.702052 0.338334 0.106 Uiso 1 1 calc R U . . .
H34B H 0.464208 0.723735 0.139102 0.106 Uiso 1 1 calc R U . . .
H34C H 0.472835 0.683041 0.128835 0.106 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 O1 1.665(7) . ?
Si1 C23 1.876(10) . ?
Si1 C24 1.885(11) . ?
Si1 C25 1.901(12) . ?
Si2 O2 1.650(7) . ?
Si2 C29 1.875(9) . ?
Si2 C30 1.878(10) . ?
Si2 C31 1.899(12) . ?
O1 C6 1.407(12) . ?
O2 C17 1.414(12) . ?
O3 N1 1.281(10) . ?
O4 N2 1.289(9) . ?
N1 C1 1.380(12) . ?
N1 C5 1.365(13) . ?
N2 C12 1.398(12) . ?
N2 C16 1.360(13) . ?
C1 C2 1.369(14) . ?
C1 C12 1.494(11) . ?
C2 C3 1.407(13) . ?
C2 C11 1.511(13) . ?
C3 H3 0.9500 . ?
C3 C4 1.402(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.374(13) . ?
C5 C6 1.514(13) . ?
C6 H6 1.0000 . ?
C6 C7 1.561(13) . ?
C7 C8 1.539(14) . ?
C7 C9 1.535(14) . ?
C7 C10 1.510(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.368(12) . ?
C13 C14 1.375(13) . ?
C13 C22 1.515(12) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(13) . ?
C16 C17 1.503(13) . ?
C17 H17 1.0000 . ?
C17 C18 1.572(13) . ?
C18 C19 1.524(16) . ?
C18 C20 1.521(14) . ?
C18 C21 1.533(14) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.56(2) . ?
C25 C27 1.51(2) . ?
C25 C28 1.520(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.537(19) . ?
C31 C33 1.53(2) . ?
C31 C34 1.548(19) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C23 110.4(5) . . ?
O1 Si1 C24 109.6(5) . . ?
O1 Si1 C25 102.9(5) . . ?
C23 Si1 C24 111.3(6) . . ?
C23 Si1 C25 110.5(6) . . ?
C24 Si1 C25 111.9(6) . . ?
O2 Si2 C29 110.5(5) . . ?
O2 Si2 C30 109.8(5) . . ?
O2 Si2 C31 104.5(5) . . ?
C29 Si2 C30 109.1(6) . . ?
C29 Si2 C31 111.9(6) . . ?
C30 Si2 C31 110.8(6) . . ?
C6 O1 Si1 128.0(6) . . ?
C17 O2 Si2 128.1(6) . . ?
O3 N1 C1 119.2(8) . . ?
O3 N1 C5 121.5(8) . . ?
C5 N1 C1 119.3(8) . . ?
O4 N2 C12 118.3(8) . . ?
O4 N2 C16 121.6(8) . . ?
C16 N2 C12 120.1(7) . . ?
N1 C1 C12 114.2(8) . . ?
C2 C1 N1 122.7(9) . . ?
C2 C1 C12 123.0(9) . . ?
C1 C2 C3 118.4(9) . . ?
C1 C2 C11 119.4(9) . . ?
C3 C2 C11 122.2(8) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 C2 118.1(8) . . ?
C4 C3 H3 121.0 . . ?
C3 C4 H4 119.1 . . ?
C5 C4 C3 121.9(9) . . ?
C5 C4 H4 119.1 . . ?
N1 C5 C4 119.4(9) . . ?
N1 C5 C6 117.4(8) . . ?
C4 C5 C6 123.1(9) . . ?
O1 C6 C5 110.0(8) . . ?
O1 C6 H6 108.5 . . ?
O1 C6 C7 108.7(8) . . ?
C5 C6 H6 108.5 . . ?
C5 C6 C7 112.7(8) . . ?
C7 C6 H6 108.5 . . ?
C8 C7 C6 109.0(9) . . ?
C9 C7 C6 109.0(9) . . ?
C9 C7 C8 107.7(9) . . ?
C10 C7 C6 112.9(8) . . ?
C10 C7 C8 108.6(9) . . ?
C10 C7 C9 109.5(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N2 C12 C1 113.7(8) . . ?
C13 C12 N2 120.6(8) . . ?
C13 C12 C1 125.7(8) . . ?
C12 C13 C14 120.2(8) . . ?
C12 C13 C22 118.2(8) . . ?
C14 C13 C22 121.5(8) . . ?
C13 C14 H14 120.7 . . ?
C13 C14 C15 118.7(9) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(9) . . ?
C16 C15 H15 119.5 . . ?
N2 C16 C15 119.1(8) . . ?
N2 C16 C17 117.1(8) . . ?
C15 C16 C17 123.7(9) . . ?
O2 C17 C16 110.2(8) . . ?
O2 C17 H17 108.5 . . ?
O2 C17 C18 108.1(8) . . ?
C16 C17 H17 108.5 . . ?
C16 C17 C18 113.1(8) . . ?
C18 C17 H17 108.5 . . ?
C19 C18 C17 110.9(8) . . ?
C19 C18 C21 109.3(8) . . ?
C20 C18 C17 108.5(9) . . ?
C20 C18 C19 109.3(9) . . ?
C20 C18 C21 110.2(9) . . ?
C21 C18 C17 108.6(8) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C13 C22 H22A 109.5 . . ?
C13 C22 H22B 109.5 . . ?
C13 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
Si1 C23 H23A 109.5 . . ?
Si1 C23 H23B 109.5 . . ?
Si1 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C24 H24A 109.5 . . ?
Si1 C24 H24B 109.5 . . ?
Si1 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C25 Si1 107.6(11) . . ?
C27 C25 Si1 109.6(9) . . ?
C27 C25 C26 113.2(15) . . ?
C27 C25 C28 108.2(14) . . ?
C28 C25 Si1 110.5(10) . . ?
C28 C25 C26 107.8(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 Si2 109.7(9) . . ?
C32 C31 C34 108.6(13) . . ?
C33 C31 Si2 109.3(11) . . ?
C33 C31 C32 109.9(12) . . ?
C33 C31 C34 109.0(11) . . ?
C34 C31 Si2 110.3(9) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Si1 O1 C6 C5 -104.0(9) . . . . ?
Si1 O1 C6 C7 132.2(7) . . . . ?
Si2 O2 C17 C16 -104.9(8) . . . . ?
Si2 O2 C17 C18 131.1(7) . . . . ?
O1 C6 C7 C8 49.0(11) . . . . ?
O1 C6 C7 C9 -68.4(11) . . . . ?
O1 C6 C7 C10 169.7(8) . . . . ?
O2 Si2 C31 C32 54.9(10) . . . . ?
O2 Si2 C31 C33 175.5(9) . . . . ?
O2 Si2 C31 C34 -64.7(11) . . . . ?
O2 C17 C18 C19 171.3(7) . . . . ?
O2 C17 C18 C20 -68.7(10) . . . . ?
O2 C17 C18 C21 51.1(10) . . . . ?
O3 N1 C1 C2 -175.5(8) . . . . ?
O3 N1 C1 C12 4.4(11) . . . . ?
O3 N1 C5 C4 175.4(8) . . . . ?
O3 N1 C5 C6 -7.7(12) . . . . ?
O4 N2 C12 C1 6.2(11) . . . . ?
O4 N2 C12 C13 -176.7(8) . . . . ?
O4 N2 C16 C15 175.6(8) . . . . ?
O4 N2 C16 C17 -7.1(12) . . . . ?
N1 C1 C2 C3 -1.9(13) . . . . ?
N1 C1 C2 C11 -179.3(8) . . . . ?
N1 C1 C12 N2 93.3(8) . . . . ?
N1 C1 C12 C13 -83.6(12) . . . . ?
N1 C5 C6 O1 153.8(8) . . . . ?
N1 C5 C6 C7 -84.8(10) . . . . ?
N2 C12 C13 C14 1.3(12) . . . . ?
N2 C12 C13 C22 -176.9(8) . . . . ?
N2 C16 C17 O2 152.8(8) . . . . ?
N2 C16 C17 C18 -86.1(10) . . . . ?
C1 N1 C5 C4 -5.5(12) . . . . ?
C1 N1 C5 C6 171.5(8) . . . . ?
C1 C2 C3 C4 -1.2(12) . . . . ?
C1 C12 C13 C14 178.0(9) . . . . ?
C1 C12 C13 C22 -0.2(13) . . . . ?
C2 C1 C12 N2 -86.9(11) . . . . ?
C2 C1 C12 C13 96.3(10) . . . . ?
C2 C3 C4 C5 0.9(13) . . . . ?
C3 C4 C5 N1 2.5(13) . . . . ?
C3 C4 C5 C6 -174.3(8) . . . . ?
C4 C5 C6 O1 -29.4(12) . . . . ?
C4 C5 C6 C7 92.0(11) . . . . ?
C5 N1 C1 C2 5.3(12) . . . . ?
C5 N1 C1 C12 -174.8(7) . . . . ?
C5 C6 C7 C8 -73.2(11) . . . . ?
C5 C6 C7 C9 169.5(9) . . . . ?
C5 C6 C7 C10 47.6(12) . . . . ?
C11 C2 C3 C4 176.1(8) . . . . ?
C12 N2 C16 C15 -4.8(13) . . . . ?
C12 N2 C16 C17 172.5(8) . . . . ?
C12 C1 C2 C3 178.3(8) . . . . ?
C12 C1 C2 C11 0.8(13) . . . . ?
C12 C13 C14 C15 -4.9(13) . . . . ?
C13 C14 C15 C16 3.7(14) . . . . ?
C14 C15 C16 N2 1.2(14) . . . . ?
C14 C15 C16 C17 -176.0(9) . . . . ?
C15 C16 C17 O2 -30.0(13) . . . . ?
C15 C16 C17 C18 91.1(11) . . . . ?
C16 N2 C12 C1 -173.4(8) . . . . ?
C16 N2 C12 C13 3.7(12) . . . . ?
C16 C17 C18 C19 49.0(11) . . . . ?
C16 C17 C18 C20 169.0(9) . . . . ?
C16 C17 C18 C21 -71.2(10) . . . . ?
C22 C13 C14 C15 173.3(9) . . . . ?
C23 Si1 O1 C6 82.6(9) . . . . ?
C24 Si1 O1 C6 -40.3(9) . . . . ?
C25 Si1 O1 C6 -159.5(9) . . . . ?
C29 Si2 O2 C17 -37.0(9) . . . . ?
C29 Si2 C31 C32 -64.7(11) . . . . ?
C29 Si2 C31 C33 55.8(11) . . . . ?
C29 Si2 C31 C34 175.7(10) . . . . ?
C30 Si2 O2 C17 83.5(9) . . . . ?
C30 Si2 C31 C32 173.1(10) . . . . ?
C30 Si2 C31 C33 -66.3(11) . . . . ?
C30 Si2 C31 C34 53.6(12) . . . . ?
C31 Si2 O2 C17 -157.6(8) . . . . ?

_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.600(6)
2 0.181(4)
3 0.219(5)

