# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_mw41_abs
_database_code_depnum_ccdc_archive 'CCDC 1534687'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2016-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H33 As N2 Si, 0.5(C3 H6)'
_chemical_formula_sum            'C25.50 H36 As N2 Si'
_chemical_formula_weight         473.57
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25.5 H36 N2 Si As1'
_chemical_oxdiff_usercomment     'yellow block'
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'
As As -0.9300 1.0051 '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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.8764(6)
_cell_length_b                   9.1798(3)
_cell_length_c                   38.5234(13)
_cell_angle_alpha                90
_cell_angle_beta                 101.949(4)
_cell_angle_gamma                90
_cell_volume                     5492.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10816
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      74.5260
_cell_measurement_theta_min      5.5610
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.852
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 6 5 0.0532
10 1 -12 0.0380
-7 -4 15 0.0174
5 -1 18 0.0295
4 -5 -8 0.0441
1 -5 11 0.0444
-1 0 -24 0.0381
3 1 22 0.0290
-10 0 14 0.0049
5 0 -23 0.0347
-3 6 -2 0.0524
-1 6 -8 0.0610
-9 0 -8 0.0286
-2 3 23 0.0395
-6 -2 -15 0.0311

_exptl_crystal_recrystallization_method 'from saturated hexanes solution'
_exptl_crystal_size_max          0.106
_exptl_crystal_size_mid          0.067
_exptl_crystal_size_min          0.048
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9247 6.0127 4.9453 0.1207 0.5595 -0.8677
10.0751 0.9586 -12.1038 0.8323 -0.5822 -0.1794
-7.1647 -3.9789 15.2549 -0.6299 0.4545 0.7414
4.8186 -1.0386 18.3317 0.6713 0.4714 0.5438
3.9618 -5.0195 -8.3703 0.0655 -0.6650 0.6931
0.8198 -5.0175 11.0997 0.0339 0.0779 0.9641
-0.8095 0.0210 -23.6784 -0.4024 -0.8021 -0.4105
2.8308 0.9708 22.2646 0.6148 0.7665 0.2693
-10.0692 0.0413 13.6139 -0.7717 0.6920 0.0520
5.1654 -0.0095 -23.3996 0.1703 -0.9234 -0.3014
-2.8689 6.0222 -1.6376 -0.0596 0.3523 -0.9944
-0.8297 6.0161 -7.5784 0.0529 0.1019 -1.0582
-8.9029 0.0508 -7.9603 -0.9570 -0.0805 -0.2887
-2.1167 2.9979 22.5385 0.2261 0.9998 -0.1182
-5.8769 -1.9992 -15.3336 -0.8504 -0.5196 -0.0479

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0398
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            29510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.642
_diffrn_reflns_theta_min         2.345
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.1818
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -50.00  26.00   1.00    5.00    --  -44.93  38.00 -90.00   76
  2  ω   -124.00 -79.00   1.00    5.00    --  -44.93 -99.00-150.00   45
  3  ω     21.00 114.00   1.00    5.00    --   44.93  57.00 -60.00   93
  4  ω    -24.00  69.00   1.00    5.00    --   44.93 -57.00  90.00   93
  5  ω     21.00 114.00   1.00    5.00    --   44.93  57.00-120.00   93
  6  ω     21.00 114.00   1.00    5.00    --   44.93  57.00-180.00   93
  7  ω     74.00 176.00   1.00   20.00    --  104.50  77.00 150.00  102
  8  ω     79.00 174.00   1.00   20.00    --  104.50  61.00-120.00   95
  9  ω     36.00  98.00   1.00   20.00    --  104.50 -45.00 120.00   62
 10  ω     74.00 176.00   1.00   20.00    --  104.50  77.00 -90.00  102
 11  ω     74.00 100.00   1.00   20.00    --  104.50  77.00-150.00   26
 12  ω    114.00 171.00   1.00   20.00    --  104.50  77.00-150.00   57
 13  ω     81.00 115.00   1.00   20.00    --  104.50  61.00 -90.00   34
 14  ω     58.00 109.00   1.00   20.00    --  104.50 -94.00-120.00   51
 15  ω     35.00  84.00   1.00   20.00    --  104.50 -30.00 150.00   49
 16  ω     38.00 115.00   1.00   20.00    --  104.50-125.00-180.00   77
 17  ω     79.00 114.00   1.00   20.00    --  104.50  61.00-150.00   35
 18  ω    128.00 176.00   1.00   20.00    --  104.50  77.00 165.44   48
 19  ω     75.00 100.00   1.00   20.00    --  104.50  77.00-120.00   25
 20  ω    121.00 174.00   1.00   20.00    --  104.50  77.00-120.00   53
 21  ω     81.00 109.00   1.00   20.00    --  104.50  77.00 165.44   28
 22  ω     74.00 101.00   1.00   20.00    --  104.50  77.00-180.00   27
 23  ω     55.00  82.00   1.00   20.00    --  104.50 -30.00 -90.00   27
 24  ω     83.00 111.00   1.00   20.00    --  104.50  45.00-120.00   28
 25  ω     84.00 169.00   1.00   20.00    --  104.50  45.00 -60.00   85
 26  ω     80.00 106.00   1.00   20.00    --  104.50  61.00-180.00   26
 27  ω     86.00 113.00   1.00   20.00    --  104.50  45.00 -90.00   27
 28  ω    114.00 163.00   1.00   20.00    --  104.50  61.00  42.78   49
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0954111000
_diffrn_orient_matrix_UB_12      0.0392931000
_diffrn_orient_matrix_UB_13      0.0137674000
_diffrn_orient_matrix_UB_21      -0.0216244000
_diffrn_orient_matrix_UB_22      0.0576172000
_diffrn_orient_matrix_UB_23      0.0346636000
_diffrn_orient_matrix_UB_31      0.0166902000
_diffrn_orient_matrix_UB_32      -0.1526447000
_diffrn_orient_matrix_UB_33      0.0166287000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4609
_reflns_number_total             5569
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.117
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5569
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0568
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1216P)²+3.8945P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1731
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C0AA(0.5) H0AA(0.5) H0AB(0.5) C1AA(0.5) H1AA(0.5) H1AB(0.5)
 C2AA(0.5) H2AA(0.5) H2AB(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C0AA(H0AA,H0AB), C1AA(H1AA,H1AB), C2AA(H2AA,H2AB)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C18(H18), C20(H20), C6(H6), C3(H3), C2(H2)
3.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C), C14(H14A,H14B,
 H14C), C23(H23A,H23B,H23C), C16(H16A,H16B,H16C), C15(H15A,H15B,H15C), C13(H13A,
 H13B,H13C), C24(H24A,H24B,H24C)
;
_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
As1 As 0.74190(2) 0.22681(4) 0.67304(2) 0.03482(17) Uani 1 1 d . . . . .
Si1 Si 0.81128(6) 0.23007(10) 0.62561(2) 0.0360(2) Uani 1 1 d . . . . .
N1 N 0.57297(18) 0.2239(3) 0.68567(7) 0.0387(6) Uani 1 1 d . . . . .
N2 N 0.55901(18) 0.2250(3) 0.62887(7) 0.0414(7) Uani 1 1 d . . . . .
C1 C 0.6194(2) 0.2255(4) 0.65945(8) 0.0344(6) Uani 1 1 d . . . . .
C11 C 0.6116(2) 0.2250(4) 0.72308(8) 0.0348(7) Uani 1 1 d . . . . .
C9 C 0.63131(19) 0.0924(4) 0.74049(8) 0.0371(7) Uani 1 1 d . . . . .
C5 C 0.6296(2) 0.3597(4) 0.74001(8) 0.0374(7) Uani 1 1 d . . . . .
C7 C 0.6972(2) 0.2282(4) 0.79322(9) 0.0379(7) Uani 1 1 d . . . . .
C8 C 0.67434(19) 0.0966(4) 0.77575(8) 0.0387(7) Uani 1 1 d . . . . .
H8 H 0.6885 0.0077 0.7882 0.046 Uiso 1 1 calc R . . . .
C19 C 0.5839(3) 0.2348(4) 0.52253(9) 0.0474(9) Uani 1 1 d . . . . .
C17 C 0.5765(2) 0.0968(4) 0.57558(8) 0.0431(7) Uani 1 1 d . . . . .
C21 C 0.5721(2) 0.2283(4) 0.59299(8) 0.0381(7) Uani 1 1 d . . . . .
C18 C 0.5817(2) 0.1026(4) 0.53986(9) 0.0460(8) Uani 1 1 d . . . . .
H18 H 0.5837 0.0144 0.5272 0.055 Uiso 1 1 calc R . . . .
C20 C 0.5792(2) 0.3638(4) 0.54106(9) 0.0470(8) Uani 1 1 d . . . . .
H20 H 0.5798 0.4542 0.5291 0.056 Uiso 1 1 calc R . . . .
C6 C 0.6732(2) 0.3585(4) 0.77534(8) 0.0390(7) Uani 1 1 d . . . . .
H6 H 0.6868 0.4482 0.7875 0.047 Uiso 1 1 calc R . . . .
C22 C 0.5736(2) 0.3635(4) 0.57662(8) 0.0424(7) Uani 1 1 d . . . . .
C3 C 0.4860(2) 0.2222(5) 0.67150(10) 0.0569(11) Uani 1 1 d . . . . .
H3 H 0.4411 0.2209 0.6844 0.068 Uiso 1 1 calc R . . . .
C4 C 0.6035(3) 0.5015(4) 0.72097(10) 0.0532(9) Uani 1 1 d . . . . .
H4A H 0.6229 0.5024 0.6984 0.080 Uiso 1 1 calc GR . . . .
H4B H 0.6300 0.5829 0.7358 0.080 Uiso 1 1 calc GR . . . .
H4C H 0.5407 0.5112 0.7164 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.4765(3) 0.2226(6) 0.63642(11) 0.0607(12) Uani 1 1 d . . . . .
H2 H 0.4235 0.2214 0.6196 0.073 Uiso 1 1 calc R . . . .
C10 C 0.6066(3) -0.0508(4) 0.72208(11) 0.0529(9) Uani 1 1 d . . . . .
H10A H 0.5440 -0.0630 0.7179 0.079 Uiso 1 1 calc GR . . . .
H10B H 0.6346 -0.1306 0.7370 0.079 Uiso 1 1 calc GR . . . .
H10C H 0.6250 -0.0520 0.6993 0.079 Uiso 1 1 calc GR . . . .
C12 C 0.7466(3) 0.2293(5) 0.83080(10) 0.0532(10) Uani 1 1 d . . . . .
H12A H 0.7343 0.1400 0.8428 0.080 Uiso 1 1 calc GR . . . .
H12B H 0.7295 0.3141 0.8432 0.080 Uiso 1 1 calc GR . . . .
H12C H 0.8084 0.2346 0.8311 0.080 Uiso 1 1 calc GR . . . .
C14 C 0.7996(3) 0.3951(5) 0.59637(11) 0.0576(10) Uani 1 1 d . . . . .
H14A H 0.7432 0.3934 0.5802 0.086 Uiso 1 1 calc GR . . . .
H14B H 0.8450 0.3950 0.5826 0.086 Uiso 1 1 calc GR . . . .
H14C H 0.8046 0.4831 0.6111 0.086 Uiso 1 1 calc GR . . . .
C23 C 0.5698(3) 0.5022(5) 0.59638(11) 0.0592(10) Uani 1 1 d . . . . .
H23A H 0.5139 0.5099 0.6032 0.089 Uiso 1 1 calc GR . . . .
H23B H 0.5773 0.5848 0.5812 0.089 Uiso 1 1 calc GR . . . .
H23C H 0.6158 0.5031 0.6177 0.089 Uiso 1 1 calc GR . . . .
C16 C 0.5751(3) -0.0459(5) 0.59407(11) 0.0580(10) Uani 1 1 d . . . . .
H16A H 0.6230 -0.0499 0.6147 0.087 Uiso 1 1 calc GR . . . .
H16B H 0.5809 -0.1253 0.5777 0.087 Uiso 1 1 calc GR . . . .
H16C H 0.5205 -0.0562 0.6019 0.087 Uiso 1 1 calc GR . . . .
C15 C 0.8028(3) 0.0673(5) 0.59577(11) 0.0608(11) Uani 1 1 d . . . . .
H15A H 0.8103 -0.0217 0.6101 0.091 Uiso 1 1 calc GR . . . .
H15B H 0.8476 0.0723 0.5817 0.091 Uiso 1 1 calc GR . . . .
H15C H 0.7460 0.0660 0.5798 0.091 Uiso 1 1 calc GR . . . .
C13 C 0.9241(2) 0.2316(5) 0.65267(12) 0.0547(10) Uani 1 1 d . . . . .
H13A H 0.9329 0.3195 0.6674 0.082 Uiso 1 1 calc GR . . . .
H13B H 0.9650 0.2309 0.6368 0.082 Uiso 1 1 calc GR . . . .
H13C H 0.9332 0.1452 0.6679 0.082 Uiso 1 1 calc GR . . . .
C24 C 0.5919(4) 0.2393(6) 0.48395(11) 0.0665(13) Uani 1 1 d . . . . .
H24A H 0.6526 0.2516 0.4827 0.100 Uiso 1 1 calc GR . . . .
H24B H 0.5583 0.3212 0.4720 0.100 Uiso 1 1 calc GR . . . .
H24C H 0.5701 0.1480 0.4723 0.100 Uiso 1 1 calc GR . . . .
C0AA C 0.2460(5) 0.1049(10) 0.5065(2) 0.0598(19) Uani 0.5 1 d . . P . .
H0AA H 0.2666 0.0652 0.4858 0.072 Uiso 0.5 1 calc R . P . .
H0AB H 0.2336 0.0207 0.5207 0.072 Uiso 0.5 1 calc R . P . .
C1AA C 0.3256(7) 0.1960(11) 0.5307(3) 0.074(3) Uani 0.5 1 d . . P . .
H1AA H 0.3103 0.2312 0.5529 0.089 Uiso 0.5 1 calc R . P . .
H1AB H 0.3782 0.1354 0.5367 0.089 Uiso 0.5 1 calc R . P . .
C2AA C 0.3376(7) 0.3185(12) 0.5075(3) 0.078(3) Uani 0.5 1 d . . P . .
H2AA H 0.3613 0.2816 0.4873 0.094 Uiso 0.5 1 calc R . P . .
H2AB H 0.3795 0.3884 0.5209 0.094 Uiso 0.5 1 calc R . P . .


_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
As1 Si1 2.3209(8) . ?
As1 C1 1.907(3) . ?
Si1 C14 1.874(4) . ?
Si1 C15 1.873(4) . ?
Si1 C13 1.876(4) . ?
N1 C1 1.368(4) . ?
N1 C11 1.445(4) . ?
N1 C3 1.376(5) . ?
N2 C1 1.356(4) . ?
N2 C21 1.440(4) . ?
N2 C2 1.400(5) . ?
C11 C9 1.393(5) . ?
C11 C5 1.400(5) . ?
C9 C8 1.389(4) . ?
C9 C10 1.507(5) . ?
C5 C6 1.393(5) . ?
C5 C4 1.509(5) . ?
C7 C8 1.394(5) . ?
C7 C6 1.393(5) . ?
C7 C12 1.497(5) . ?
C8 H8 0.9500 . ?
C19 C18 1.389(5) . ?
C19 C20 1.392(6) . ?
C19 C24 1.519(5) . ?
C17 C21 1.390(5) . ?
C17 C18 1.397(5) . ?
C17 C16 1.494(5) . ?
C21 C22 1.394(5) . ?
C18 H18 0.9500 . ?
C20 H20 0.9500 . ?
C20 C22 1.391(5) . ?
C6 H6 0.9500 . ?
C22 C23 1.491(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.328(6) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C2 H2 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C1AA 1.637(15) . ?
C0AA C2AA 1.499(12) 7_556 ?
C1AA H1AA 0.9900 . ?
C1AA H1AB 0.9900 . ?
C1AA C2AA 1.475(12) . ?
C2AA C0AA 1.499(12) 7_556 ?
C2AA H2AA 0.9900 . ?
C2AA H2AB 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
C1 As1 Si1 114.03(9) . . ?
C14 Si1 As1 118.67(13) . . ?
C14 Si1 C13 107.0(2) . . ?
C15 Si1 As1 119.16(14) . . ?
C15 Si1 C14 106.9(2) . . ?
C15 Si1 C13 106.6(2) . . ?
C13 Si1 As1 96.69(14) . . ?
C1 N1 C11 123.7(3) . . ?
C1 N1 C3 110.9(3) . . ?
C3 N1 C11 125.4(3) . . ?
C1 N2 C21 128.1(3) . . ?
C1 N2 C2 110.1(3) . . ?
C2 N2 C21 121.8(3) . . ?
N1 C1 As1 118.2(2) . . ?
N2 C1 As1 137.4(2) . . ?
N2 C1 N1 104.4(3) . . ?
C9 C11 N1 118.8(3) . . ?
C9 C11 C5 122.9(3) . . ?
C5 C11 N1 118.3(3) . . ?
C11 C9 C10 121.7(3) . . ?
C8 C9 C11 117.6(3) . . ?
C8 C9 C10 120.8(3) . . ?
C11 C5 C4 121.7(3) . . ?
C6 C5 C11 117.4(3) . . ?
C6 C5 C4 120.9(3) . . ?
C8 C7 C12 120.3(3) . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 C12 120.5(3) . . ?
C9 C8 C7 121.5(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C18 C19 C20 119.2(3) . . ?
C18 C19 C24 120.6(4) . . ?
C20 C19 C24 120.2(4) . . ?
C21 C17 C18 117.5(3) . . ?
C21 C17 C16 121.7(3) . . ?
C18 C17 C16 120.8(4) . . ?
C17 C21 N2 118.4(3) . . ?
C17 C21 C22 123.2(3) . . ?
C22 C21 N2 118.2(3) . . ?
C19 C18 C17 121.3(3) . . ?
C19 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C19 C20 H20 119.2 . . ?
C22 C20 C19 121.6(4) . . ?
C22 C20 H20 119.2 . . ?
C5 C6 C7 121.3(3) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C21 C22 C23 121.5(3) . . ?
C20 C22 C21 117.2(3) . . ?
C20 C22 C23 121.3(4) . . ?
N1 C3 H3 126.4 . . ?
C2 C3 N1 107.3(3) . . ?
C2 C3 H3 126.4 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C2 H2 126.4 . . ?
C3 C2 N2 107.3(3) . . ?
C3 C2 H2 126.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C24 H24A 109.5 . . ?
C19 C24 H24B 109.5 . . ?
C19 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H0AA C0AA H0AB 107.0 . . ?
C1AA C0AA H0AA 107.5 . . ?
C1AA C0AA H0AB 107.5 . . ?
C2AA C0AA H0AA 107.5 7_556 . ?
C2AA C0AA H0AB 107.5 7_556 . ?
C2AA C0AA C1AA 119.1(9) 7_556 . ?
C0AA C1AA H1AA 111.2 . . ?
C0AA C1AA H1AB 111.2 . . ?
H1AA C1AA H1AB 109.1 . . ?
C2AA C1AA C0AA 103.0(8) . . ?
C2AA C1AA H1AA 111.2 . . ?
C2AA C1AA H1AB 111.2 . . ?
C0AA C2AA H2AA 109.4 7_556 . ?
C0AA C2AA H2AB 109.4 7_556 . ?
C1AA C2AA C0AA 111.0(8) . 7_556 ?
C1AA C2AA H2AA 109.4 . . ?
C1AA C2AA H2AB 109.4 . . ?
H2AA C2AA H2AB 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
N1 C11 C9 C8 175.2(3) . . . . ?
N1 C11 C9 C10 -5.3(4) . . . . ?
N1 C11 C5 C6 -174.9(3) . . . . ?
N1 C11 C5 C4 4.9(4) . . . . ?
N1 C3 C2 N2 -0.2(6) . . . . ?
N2 C21 C22 C20 -174.8(3) . . . . ?
N2 C21 C22 C23 5.4(5) . . . . ?
C1 N1 C11 C9 -89.7(4) . . . . ?
C1 N1 C11 C5 88.6(4) . . . . ?
C1 N1 C3 C2 0.0(5) . . . . ?
C1 N2 C21 C17 92.6(4) . . . . ?
C1 N2 C21 C22 -91.9(4) . . . . ?
C1 N2 C2 C3 0.3(5) . . . . ?
C11 N1 C1 As1 0.8(4) . . . . ?
C11 N1 C1 N2 -179.5(3) . . . . ?
C11 N1 C3 C2 179.6(4) . . . . ?
C11 C9 C8 C7 -0.1(4) . . . . ?
C11 C5 C6 C7 -0.5(4) . . . . ?
C9 C11 C5 C6 3.3(4) . . . . ?
C9 C11 C5 C4 -176.9(3) . . . . ?
C5 C11 C9 C8 -3.0(4) . . . . ?
C5 C11 C9 C10 176.5(3) . . . . ?
C8 C7 C6 C5 -2.4(5) . . . . ?
C19 C20 C22 C21 -0.6(5) . . . . ?
C19 C20 C22 C23 179.2(4) . . . . ?
C17 C21 C22 C20 0.5(5) . . . . ?
C17 C21 C22 C23 -179.3(3) . . . . ?
C21 N2 C1 As1 -1.3(6) . . . . ?
C21 N2 C1 N1 179.0(3) . . . . ?
C21 N2 C2 C3 -179.0(4) . . . . ?
C21 C17 C18 C19 1.1(5) . . . . ?
C18 C19 C20 C22 1.0(6) . . . . ?
C18 C17 C21 N2 174.5(3) . . . . ?
C18 C17 C21 C22 -0.7(5) . . . . ?
C20 C19 C18 C17 -1.2(6) . . . . ?
C6 C7 C8 C9 2.7(5) . . . . ?
C3 N1 C1 As1 -179.6(3) . . . . ?
C3 N1 C1 N2 0.2(4) . . . . ?
C3 N1 C11 C9 90.7(4) . . . . ?
C3 N1 C11 C5 -91.0(4) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C2 N2 C1 As1 179.4(3) . . . . ?
C2 N2 C1 N1 -0.3(4) . . . . ?
C2 N2 C21 C17 -88.3(5) . . . . ?
C2 N2 C21 C22 87.2(5) . . . . ?
C10 C9 C8 C7 -179.6(3) . . . . ?
C12 C7 C8 C9 -177.6(3) . . . . ?
C12 C7 C6 C5 177.9(3) . . . . ?
C16 C17 C21 N2 -5.0(5) . . . . ?
C16 C17 C21 C22 179.7(3) . . . . ?
C16 C17 C18 C19 -179.3(4) . . . . ?
C24 C19 C18 C17 178.3(4) . . . . ?
C24 C19 C20 C22 -178.6(4) . . . . ?
C0AA C1AA C2AA C0AA 51.5(12) . . . 7_556 ?
C2AA C0AA C1AA C2AA -56.7(11) 7_556 . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.398
_oxdiff_exptl_absorpt_empirical_full_min 0.684
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mw57_abs
_database_code_depnum_ccdc_archive 'CCDC 1534689'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2016-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 As N2'
_chemical_formula_sum            'C21 H25 As N2'
_chemical_formula_weight         380.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C21 H25 N2 As1'
_chemical_oxdiff_usercomment     'colorless needle'
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'
As As -0.9300 1.0051 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.2857(2)
_cell_length_b                   14.8334(2)
_cell_length_c                   16.1781(4)
_cell_angle_alpha                90
_cell_angle_beta                 102.690(2)
_cell_angle_gamma                90
_cell_volume                     1939.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6785
_cell_measurement_temperature    123(1)
_cell_measurement_theta_max      73.8230
_cell_measurement_theta_min      4.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.380
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 4 -10 0.0367
0 -4 9 0.0290
-5 1 0 0.1028
0 9 4 0.0095
0 -8 -6 0.0526
-2 -8 5 0.0677
-3 -2 10 0.0675
5 -1 -1 0.0752
0 -9 -4 0.0456

_exptl_crystal_recrystallization_method 'from saturated hexanes solution'
_exptl_crystal_size_max          0.182
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.055
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9827 3.9915 -9.9980 0.3312 0.0372 -0.9830
0.0165 -3.9919 8.9982 -0.4710 -0.0359 0.8484
-5.0052 0.9981 0.0002 0.9195 0.1248 0.2457
0.0075 8.9984 3.9977 0.1539 -1.0013 -0.0081
-0.0112 -8.0002 -5.9973 -0.0455 0.9991 -0.1844
-1.9930 -7.9933 4.9999 -0.1021 0.5948 0.7904
-2.9847 -1.9931 9.9979 0.0905 -0.1336 1.0241
5.0033 -0.9987 -1.0000 -0.8822 -0.0801 -0.3240
-0.0075 -8.9984 -3.9977 -0.1539 1.0013 0.0081

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11051
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.896
_diffrn_reflns_theta_min         4.090
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 4.2047
_diffrn_detector_type            TitanS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 113.00   1.00   12.50    --   44.92  57.00-120.00   92
  2  ω    -20.00  84.00   1.00   12.50    --   44.92 -99.00  90.00  104
  3  ω     33.00 135.00   1.00   42.50    --  104.50 -77.00-120.00  102
  4  ω     32.00 128.00   1.00   42.50    --  104.50 -30.00 150.00   96
  5  ω     82.00 173.00   1.00   42.50    --  104.50  45.00 150.00   91
  6  ω     74.00 176.00   1.00   42.50    --  104.50  77.00  90.00  102
  7  ω   -117.00 -15.00   1.00   12.50    --  -44.92 -77.00  30.00  102
  8  ω     22.00 116.00   1.00   12.50    --   44.92  37.00 150.00   94
  9  ω     82.00 165.00   1.00   42.50    --  104.50  45.00 -60.00   83
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'GV1000, TitanS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1769972000
_diffrn_orient_matrix_UB_12      0.0337180000
_diffrn_orient_matrix_UB_13      -0.0370653000
_diffrn_orient_matrix_UB_21      -0.0431688000
_diffrn_orient_matrix_UB_22      -0.0914755000
_diffrn_orient_matrix_UB_23      -0.0444879000
_diffrn_orient_matrix_UB_31      -0.0562050000
_diffrn_orient_matrix_UB_32      -0.0357432000
_diffrn_orient_matrix_UB_33      0.0785274000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'gradient vaccum rotating-anode X-ray tube'
_diffrn_source_type              'GV1000 (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3455
_reflns_number_total             3778
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.699
_refine_diff_density_min         -1.152
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3778
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0680P)²+2.2713P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1269
_refine_ls_wR_factor_ref         0.1304
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C18(H18), C8(H8), C2(H2), C3(H3), C15(H15)
2.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C)
;
_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
As1 As 0.43159(4) 0.74664(2) 0.73563(2) 0.04198(16) Uani 1 1 d . . . . .
N2 N 0.4827(2) 0.56063(13) 0.79850(11) 0.0196(4) Uani 1 1 d . . . . .
N1 N 0.3496(2) 0.56565(13) 0.66719(11) 0.0200(4) Uani 1 1 d . . . . .
C11 C 0.2631(3) 0.59853(15) 0.58635(13) 0.0195(4) Uani 1 1 d . . . . .
C1 C 0.4226(3) 0.61893(16) 0.73395(13) 0.0194(4) Uani 1 1 d . . . . .
C19 C 0.4985(3) 0.61316(15) 0.94318(14) 0.0204(4) Uani 1 1 d . . . . .
C21 C 0.5791(3) 0.58644(15) 0.87982(14) 0.0203(4) Uani 1 1 d . . . . .
C6 C 0.2649(3) 0.65035(16) 0.44685(14) 0.0232(5) Uani 1 1 d . . . . .
H6 H 0.3230 0.6642 0.4040 0.028 Uiso 1 1 calc R . . . .
C9 C 0.0912(3) 0.60846(16) 0.57173(14) 0.0236(5) Uani 1 1 d . . . . .
C16 C 0.7675(3) 0.63993(17) 1.03573(15) 0.0277(5) Uani 1 1 d . . . . .
C18 C 0.5957(3) 0.64068(16) 1.02025(14) 0.0238(5) Uani 1 1 d . . . . .
H18 H 0.5433 0.6606 1.0636 0.029 Uiso 1 1 calc R . . . .
C8 C 0.0094(3) 0.64021(17) 0.49290(15) 0.0253(5) Uani 1 1 d . . . . .
H8 H -0.1073 0.6477 0.4818 0.030 Uiso 1 1 calc R . . . .
C7 C 0.0932(3) 0.66139(16) 0.42953(14) 0.0252(5) Uani 1 1 d . . . . .
C5 C 0.3529(3) 0.61973(15) 0.52499(14) 0.0212(5) Uani 1 1 d . . . . .
C2 C 0.4473(3) 0.47224(16) 0.77228(15) 0.0268(5) Uani 1 1 d . . . . .
H2 H 0.4761 0.4195 0.8056 0.032 Uiso 1 1 calc R . . . .
C3 C 0.3647(3) 0.47525(16) 0.69073(15) 0.0271(5) Uani 1 1 d . . . . .
H3 H 0.3244 0.4251 0.6558 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7508(3) 0.58521(18) 0.89262(15) 0.0269(5) Uani 1 1 d . . . . .
C15 C 0.8435(3) 0.61165(19) 0.97138(16) 0.0304(5) Uani 1 1 d . . . . .
H15 H 0.9608 0.6104 0.9815 0.037 Uiso 1 1 calc R . . . .
C4 C 0.5386(3) 0.61170(18) 0.54416(15) 0.0268(5) Uani 1 1 d . . . . .
H4A H 0.5869 0.6554 0.5880 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.5788 0.6238 0.4926 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.5708 0.5506 0.5643 0.040 Uiso 1 1 calc GR . . . .
C20 C 0.3127(3) 0.61056(17) 0.92896(16) 0.0278(5) Uani 1 1 d . . . . .
H20A H 0.2637 0.6365 0.8734 0.042 Uiso 1 1 calc GR . . . .
H20B H 0.2775 0.6455 0.9733 0.042 Uiso 1 1 calc GR . . . .
H20C H 0.2760 0.5479 0.9309 0.042 Uiso 1 1 calc GR . . . .
C10 C -0.0002(3) 0.5868(2) 0.63997(16) 0.0322(6) Uani 1 1 d . . . . .
H10A H 0.0061 0.5218 0.6513 0.048 Uiso 1 1 calc GR . . . .
H10B H -0.1163 0.6047 0.6212 0.048 Uiso 1 1 calc GR . . . .
H10C H 0.0501 0.6196 0.6918 0.048 Uiso 1 1 calc GR . . . .
C12 C 0.0012(3) 0.6948(2) 0.34461(16) 0.0348(6) Uani 1 1 d . . . . .
H12A H 0.0782 0.7257 0.3161 0.052 Uiso 1 1 calc GR . . . .
H12B H -0.0855 0.7369 0.3523 0.052 Uiso 1 1 calc GR . . . .
H12C H -0.0492 0.6437 0.3100 0.052 Uiso 1 1 calc GR . . . .
C13 C 0.8327(3) 0.5570(2) 0.82182(18) 0.0426(7) Uani 1 1 d . . . . .
H13A H 0.8061 0.4938 0.8072 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.9528 0.5639 0.8404 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.7921 0.5950 0.7720 0.064 Uiso 1 1 calc GR . . . .
C17 C 0.8698(4) 0.6667(2) 1.12134(17) 0.0393(7) Uani 1 1 d . . . . .
H17A H 0.8060 0.7081 1.1490 0.059 Uiso 1 1 calc GR . . . .
H17B H 0.9712 0.6967 1.1141 0.059 Uiso 1 1 calc GR . . . .
H17C H 0.8987 0.6128 1.1565 0.059 Uiso 1 1 calc GR . . . .
H1 H 0.534(4) 0.757(2) 0.818(2) 0.047 Uiso 1 1 d R . . . .


_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
As1 C1 1.896(2) . ?
As1 H1 1.42(4) . ?
N2 C1 1.363(3) . ?
N2 C21 1.433(3) . ?
N2 C2 1.389(3) . ?
N1 C11 1.432(3) . ?
N1 C1 1.367(3) . ?
N1 C3 1.392(3) . ?
C11 C9 1.399(3) . ?
C11 C5 1.401(3) . ?
C19 C21 1.398(3) . ?
C19 C18 1.389(3) . ?
C19 C20 1.507(3) . ?
C21 C14 1.392(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(3) . ?
C6 C5 1.390(3) . ?
C9 C8 1.389(3) . ?
C9 C10 1.505(3) . ?
C16 C18 1.390(4) . ?
C16 C15 1.394(4) . ?
C16 C17 1.510(3) . ?
C18 H18 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.394(3) . ?
C7 C12 1.502(3) . ?
C5 C4 1.506(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.347(3) . ?
C3 H3 0.9500 . ?
C14 C15 1.392(3) . ?
C14 C13 1.513(3) . ?
C15 H15 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C1 As1 H1 97.8(13) . . ?
C1 N2 C21 124.75(19) . . ?
C1 N2 C2 110.35(19) . . ?
C2 N2 C21 124.75(19) . . ?
C1 N1 C11 124.78(19) . . ?
C1 N1 C3 110.05(19) . . ?
C3 N1 C11 125.10(19) . . ?
C9 C11 N1 118.48(19) . . ?
C9 C11 C5 122.4(2) . . ?
C5 C11 N1 119.13(19) . . ?
N2 C1 As1 128.05(16) . . ?
N2 C1 N1 105.2(2) . . ?
N1 C1 As1 126.72(16) . . ?
C21 C19 C20 121.2(2) . . ?
C18 C19 C21 117.8(2) . . ?
C18 C19 C20 121.1(2) . . ?
C19 C21 N2 119.3(2) . . ?
C14 C21 N2 118.6(2) . . ?
C14 C21 C19 122.1(2) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C5 C6 C7 121.9(2) . . ?
C11 C9 C10 120.7(2) . . ?
C8 C9 C11 117.7(2) . . ?
C8 C9 C10 121.6(2) . . ?
C18 C16 C15 118.7(2) . . ?
C18 C16 C17 120.6(2) . . ?
C15 C16 C17 120.6(2) . . ?
C19 C18 C16 121.9(2) . . ?
C19 C18 H18 119.1 . . ?
C16 C18 H18 119.1 . . ?
C9 C8 H8 119.0 . . ?
C9 C8 C7 122.0(2) . . ?
C7 C8 H8 119.0 . . ?
C6 C7 C12 120.8(2) . . ?
C8 C7 C6 118.4(2) . . ?
C8 C7 C12 120.8(2) . . ?
C11 C5 C4 120.9(2) . . ?
C6 C5 C11 117.6(2) . . ?
C6 C5 C4 121.4(2) . . ?
N2 C2 H2 126.4 . . ?
C3 C2 N2 107.2(2) . . ?
C3 C2 H2 126.4 . . ?
N1 C3 H3 126.4 . . ?
C2 C3 N1 107.2(2) . . ?
C2 C3 H3 126.4 . . ?
C21 C14 C13 120.3(2) . . ?
C15 C14 C21 118.2(2) . . ?
C15 C14 C13 121.5(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 C16 121.3(2) . . ?
C14 C15 H15 119.3 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
N2 C21 C14 C15 179.1(2) . . . . ?
N2 C21 C14 C13 -0.1(4) . . . . ?
N2 C2 C3 N1 0.0(3) . . . . ?
N1 C11 C9 C8 -179.8(2) . . . . ?
N1 C11 C9 C10 1.2(3) . . . . ?
N1 C11 C5 C6 179.2(2) . . . . ?
N1 C11 C5 C4 -2.3(3) . . . . ?
C11 N1 C1 As1 -1.4(3) . . . . ?
C11 N1 C1 N2 177.16(19) . . . . ?
C11 N1 C3 C2 -177.1(2) . . . . ?
C11 C9 C8 C7 0.3(4) . . . . ?
C1 N2 C21 C19 86.0(3) . . . . ?
C1 N2 C21 C14 -93.1(3) . . . . ?
C1 N2 C2 C3 0.1(3) . . . . ?
C1 N1 C11 C9 -94.6(3) . . . . ?
C1 N1 C11 C5 85.3(3) . . . . ?
C1 N1 C3 C2 0.0(3) . . . . ?
C19 C21 C14 C15 0.0(4) . . . . ?
C19 C21 C14 C13 -179.2(2) . . . . ?
C21 N2 C1 As1 -5.8(3) . . . . ?
C21 N2 C1 N1 175.66(19) . . . . ?
C21 N2 C2 C3 -175.7(2) . . . . ?
C21 C19 C18 C16 -1.6(3) . . . . ?
C21 C14 C15 C16 -0.9(4) . . . . ?
C9 C11 C5 C6 -1.0(3) . . . . ?
C9 C11 C5 C4 177.5(2) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
C9 C8 C7 C12 179.5(2) . . . . ?
C18 C19 C21 N2 -177.8(2) . . . . ?
C18 C19 C21 C14 1.3(3) . . . . ?
C18 C16 C15 C14 0.5(4) . . . . ?
C7 C6 C5 C11 1.0(3) . . . . ?
C7 C6 C5 C4 -177.5(2) . . . . ?
C5 C11 C9 C8 0.3(4) . . . . ?
C5 C11 C9 C10 -178.7(2) . . . . ?
C5 C6 C7 C8 -0.5(4) . . . . ?
C5 C6 C7 C12 179.8(2) . . . . ?
C2 N2 C1 As1 178.43(17) . . . . ?
C2 N2 C1 N1 -0.1(2) . . . . ?
C2 N2 C21 C19 -98.8(3) . . . . ?
C2 N2 C21 C14 82.0(3) . . . . ?
C3 N1 C11 C9 82.1(3) . . . . ?
C3 N1 C11 C5 -98.1(3) . . . . ?
C3 N1 C1 As1 -178.48(17) . . . . ?
C3 N1 C1 N2 0.1(2) . . . . ?
C15 C16 C18 C19 0.8(4) . . . . ?
C20 C19 C21 N2 3.3(3) . . . . ?
C20 C19 C21 C14 -177.6(2) . . . . ?
C20 C19 C18 C16 177.3(2) . . . . ?
C10 C9 C8 C7 179.3(2) . . . . ?
C13 C14 C15 C16 178.2(3) . . . . ?
C17 C16 C18 C19 -177.5(2) . . . . ?
C17 C16 C15 C14 178.8(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.535
_oxdiff_exptl_absorpt_empirical_full_min 0.753
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MW083
_database_code_depnum_ccdc_archive 'CCDC 1534690'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 HAs{C[N(2,6-CHPh2,4-Me-C6H2)CH]2}*tol
;
_contact_author_fax              '+44 1865 272690'
_chemical_name_common            .
_chemical_melting_point          .
_chemical_formula_moiety         'C69 H57 As N2, C7 H8'
_chemical_formula_sum            'C76 H65 As N2'
_chemical_formula_weight         1081.22

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'
As As -0.9300 1.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   19.3683(2)
_cell_length_b                   14.8549(2)
_cell_length_c                   20.2018(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5812.34(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11473
_cell_measurement_theta_min      2.9723
_cell_measurement_theta_max      75.9223

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.136
_shelx_estimated_absorpt_T_min   0.780
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            21416
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.693
_diffrn_reflns_theta_max         76.113
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_point_group_measured_fraction_full 0.785
_reflns_number_total             9425
_reflns_number_gt                8702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.519
_reflns_Friedel_fraction_max     0.545
_reflns_Friedel_fraction_full    0.556

_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       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'WinGX (Farrugia, 2005)'
_computing_publication_material  'XCIF (Sheldrick, 2001)'

_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)+(0.0939P)²+2.7498P] 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 2713 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.035(19)
_chemical_absolute_configuration .
_refine_ls_number_reflns         9425
_refine_ls_number_parameters     719
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0453
_refine_ls_wR_factor_ref         0.1530
_refine_ls_wR_factor_gt          0.1267
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.068
_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
As1 As 0.34633(2) 0.56041(4) 0.58368(3) 0.04037(16) Uani 1 1 d D . . . .
C1 C 0.27398(19) 0.6015(3) 0.63821(19) 0.0228(7) Uani 1 1 d . . . . .
N1 N 0.28092(16) 0.6460(2) 0.69720(17) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.16903(19) 0.6272(3) 0.6842(2) 0.0249(7) Uani 1 1 d . . . . .
H2 H 0.1204 0.6275 0.6905 0.030 Uiso 1 1 calc R U . . .
C3 C 0.21628(19) 0.6616(3) 0.7263(2) 0.0236(7) Uani 1 1 d . . . . .
H3 H 0.2075 0.6905 0.7674 0.028 Uiso 1 1 calc R U . . .
N2 N 0.20333(16) 0.5915(2) 0.63050(17) 0.0215(6) Uani 1 1 d . . . . .
C11 C 0.34585(17) 0.6791(3) 0.72172(19) 0.0215(7) Uani 1 1 d . . . . .
C12 C 0.36592(19) 0.7665(3) 0.7032(2) 0.0234(7) Uani 1 1 d . . . . .
C13 C 0.42991(19) 0.7977(3) 0.7267(2) 0.0251(7) Uani 1 1 d . . . . .
H13 H 0.4449 0.8565 0.7149 0.030 Uiso 1 1 calc R U . . .
C14 C 0.47170(19) 0.7452(3) 0.7668(2) 0.0256(7) Uani 1 1 d . . . . .
C15 C 0.4500(2) 0.6585(3) 0.7839(2) 0.0280(8) Uani 1 1 d . . . . .
H15 H 0.4787 0.6218 0.8108 0.034 Uiso 1 1 calc R U . . .
C16 C 0.38679(19) 0.6251(3) 0.7620(2) 0.0241(7) Uani 1 1 d . . . . .
C17 C 0.3183(2) 0.8259(3) 0.6622(2) 0.0268(8) Uani 1 1 d . . . . .
H17 H 0.2864 0.7842 0.6382 0.032 Uiso 1 1 calc R U . . .
C171 C 0.3589(2) 0.8760(3) 0.6089(2) 0.0322(9) Uani 1 1 d . . . . .
C172 C 0.3807(3) 0.8293(4) 0.5534(3) 0.0428(11) Uani 1 1 d . . . . .
H172 H 0.3682 0.7677 0.5488 0.051 Uiso 1 1 calc R U . . .
C173 C 0.4201(3) 0.8692(5) 0.5045(3) 0.0525(14) Uani 1 1 d . . . . .
H173 H 0.4350 0.8354 0.4672 0.063 Uiso 1 1 calc R U . . .
C174 C 0.4376(3) 0.9598(5) 0.5107(3) 0.0575(17) Uani 1 1 d . . . . .
H174 H 0.4648 0.9881 0.4776 0.069 Uiso 1 1 calc R U . . .
C175 C 0.4154(3) 1.0082(4) 0.5647(3) 0.0532(15) Uani 1 1 d . . . . .
H175 H 0.4270 1.0702 0.5681 0.064 Uiso 1 1 calc R U . . .
C176 C 0.3762(3) 0.9678(4) 0.6147(3) 0.0423(11) Uani 1 1 d . . . . .
H176 H 0.3614 1.0017 0.6520 0.051 Uiso 1 1 calc R U . . .
C177 C 0.2728(2) 0.8841(3) 0.7062(2) 0.0286(8) Uani 1 1 d . . . . .
C178 C 0.2991(3) 0.9373(3) 0.7571(3) 0.0379(10) Uani 1 1 d . . . . .
H178 H 0.3473 0.9371 0.7657 0.046 Uiso 1 1 calc R U . . .
C179 C 0.2558(3) 0.9906(4) 0.7957(3) 0.0472(12) Uani 1 1 d . . . . .
H179 H 0.2748 1.0278 0.8293 0.057 Uiso 1 1 calc R U . . .
C180 C 0.1852(3) 0.9897(4) 0.7852(3) 0.0482(12) Uani 1 1 d . . . . .
H180 H 0.1556 1.0258 0.8117 0.058 Uiso 1 1 calc R U . . .
C181 C 0.1579(2) 0.9358(3) 0.7356(3) 0.0413(11) Uani 1 1 d . . . . .
H181 H 0.1095 0.9345 0.7285 0.050 Uiso 1 1 calc R U . . .
C182 C 0.2009(2) 0.8838(3) 0.6964(3) 0.0336(9) Uani 1 1 d . . . . .
H182 H 0.1816 0.8475 0.6624 0.040 Uiso 1 1 calc R U . . .
C18 C 0.5404(2) 0.7796(3) 0.7918(3) 0.0345(9) Uani 1 1 d . . . . .
H18A H 0.5778 0.7528 0.7657 0.052 Uiso 1 1 calc R U . . .
H18B H 0.5460 0.7629 0.8384 0.052 Uiso 1 1 calc R U . . .
H18C H 0.5419 0.8452 0.7875 0.052 Uiso 1 1 calc R U . . .
C19 C 0.3604(2) 0.5328(3) 0.7846(2) 0.0283(8) Uani 1 1 d . . . . .
H19 H 0.3268 0.5122 0.7503 0.034 Uiso 1 1 calc R U . . .
C191 C 0.3201(2) 0.5411(3) 0.8489(2) 0.0307(9) Uani 1 1 d . . . . .
C192 C 0.2752(3) 0.4714(4) 0.8655(3) 0.0428(12) Uani 1 1 d . . . . .
H192 H 0.2717 0.4205 0.8373 0.051 Uiso 1 1 calc R U . . .
C193 C 0.2354(3) 0.4752(4) 0.9228(3) 0.0522(15) Uani 1 1 d . . . . .
H193 H 0.2035 0.4284 0.9322 0.063 Uiso 1 1 calc R U . . .
C194 C 0.2419(3) 0.5452(5) 0.9651(3) 0.0565(16) Uani 1 1 d . . . . .
H194 H 0.2150 0.5472 1.0044 0.068 Uiso 1 1 calc R U . . .
C195 C 0.2881(3) 0.6145(5) 0.9508(3) 0.0533(13) Uani 1 1 d . . . . .
H195 H 0.2939 0.6629 0.9810 0.064 Uiso 1 1 calc R U . . .
C196 C 0.3258(3) 0.6126(4) 0.8921(3) 0.0424(11) Uani 1 1 d . . . . .
H196 H 0.3558 0.6611 0.8818 0.051 Uiso 1 1 calc R U . . .
C197 C 0.4176(2) 0.4626(3) 0.7867(3) 0.0340(9) Uani 1 1 d . . . . .
C198 C 0.4378(3) 0.4220(4) 0.7277(3) 0.0455(12) Uani 1 1 d . . . . .
H198 H 0.4171 0.4402 0.6872 0.055 Uiso 1 1 calc R U . . .
C199 C 0.4879(3) 0.3552(4) 0.7275(4) 0.0574(15) Uani 1 1 d . . . . .
H199 H 0.5007 0.3271 0.6870 0.069 Uiso 1 1 calc R U . . .
C200 C 0.5190(3) 0.3295(4) 0.7853(5) 0.0624(18) Uani 1 1 d . . . . .
H200 H 0.5539 0.2846 0.7848 0.075 Uiso 1 1 calc R U . . .
C201 C 0.4995(3) 0.3692(4) 0.8450(4) 0.0558(15) Uani 1 1 d . . . . .
H201 H 0.5207 0.3510 0.8852 0.067 Uiso 1 1 calc R U . . .
C202 C 0.4485(3) 0.4358(4) 0.8454(3) 0.0459(12) Uani 1 1 d . . . . .
H202 H 0.4350 0.4627 0.8860 0.055 Uiso 1 1 calc R U . . .
C21 C 0.17233(16) 0.5432(2) 0.5774(2) 0.0216(7) Uani 1 1 d . . . . .
C22 C 0.16155(18) 0.5859(3) 0.5156(2) 0.0219(7) Uani 1 1 d . . . . .
C23 C 0.1332(2) 0.5348(3) 0.4648(2) 0.0259(7) Uani 1 1 d . . . . .
H23 H 0.1244 0.5629 0.4234 0.031 Uiso 1 1 calc R U . . .
C24 C 0.1170(2) 0.4437(3) 0.4724(2) 0.0274(8) Uani 1 1 d . . . . .
C25 C 0.1289(2) 0.4040(3) 0.5334(2) 0.0273(8) Uani 1 1 d . . . . .
H25 H 0.1179 0.3422 0.5392 0.033 Uiso 1 1 calc R U . . .
C26 C 0.15654(17) 0.4518(2) 0.5863(3) 0.0231(6) Uani 1 1 d . . . . .
C27 C 0.18419(19) 0.6838(3) 0.5057(2) 0.0248(7) Uani 1 1 d . . . . .
H27 H 0.2282 0.6912 0.5310 0.030 Uiso 1 1 calc R U . . .
C271 C 0.1344(2) 0.7538(3) 0.5328(2) 0.0264(7) Uani 1 1 d . . . . .
C272 C 0.1533(2) 0.8445(3) 0.5259(3) 0.0355(10) Uani 1 1 d . . . . .
H272 H 0.1957 0.8592 0.5048 0.043 Uiso 1 1 calc R U . . .
C273 C 0.1112(3) 0.9132(3) 0.5491(3) 0.0423(11) Uani 1 1 d . . . . .
H273 H 0.1245 0.9742 0.5435 0.051 Uiso 1 1 calc R U . . .
C274 C 0.0491(2) 0.8922(3) 0.5809(3) 0.0421(10) Uani 1 1 d . . . . .
H274 H 0.0202 0.9388 0.5972 0.050 Uiso 1 1 calc R U . . .
C275 C 0.0304(2) 0.8034(3) 0.5882(3) 0.0393(9) Uani 1 1 d . . . . .
H275 H -0.0117 0.7887 0.6099 0.047 Uiso 1 1 calc R U . . .
C276 C 0.0725(2) 0.7347(3) 0.5642(2) 0.0328(9) Uani 1 1 d . . . . .
H276 H 0.0586 0.6738 0.5695 0.039 Uiso 1 1 calc R U . . .
C277 C 0.2014(2) 0.7028(3) 0.4337(2) 0.0289(8) Uani 1 1 d . . . . .
C278 C 0.2703(3) 0.6969(3) 0.4129(3) 0.0390(10) Uani 1 1 d . . . . .
H278 H 0.3058 0.6821 0.4435 0.047 Uiso 1 1 calc R U . . .
C279 C 0.2858(4) 0.7131(4) 0.3463(4) 0.0592(18) Uani 1 1 d . . . . .
H279 H 0.3325 0.7105 0.3320 0.071 Uiso 1 1 calc R U . . .
C280 C 0.2351(4) 0.7327(4) 0.3014(3) 0.0604(18) Uani 1 1 d . . . . .
H280 H 0.2465 0.7421 0.2562 0.072 Uiso 1 1 calc R U . . .
C281 C 0.1676(4) 0.7388(4) 0.3217(3) 0.0515(14) Uani 1 1 d . . . . .
H281 H 0.1323 0.7523 0.2906 0.062 Uiso 1 1 calc R U . . .
C283 C 0.1511(3) 0.7254(3) 0.3876(2) 0.0349(9) Uani 1 1 d . . . . .
H283 H 0.1046 0.7318 0.4016 0.042 Uiso 1 1 calc R U . . .
C28 C 0.0900(3) 0.3896(3) 0.4148(2) 0.0404(11) Uani 1 1 d . . . . .
H28A H 0.1288 0.3679 0.3881 0.061 Uiso 1 1 calc R U . . .
H28B H 0.0600 0.4276 0.3874 0.061 Uiso 1 1 calc R U . . .
H28C H 0.0635 0.3381 0.4314 0.061 Uiso 1 1 calc R U . . .
C29 C 0.1701(2) 0.4073(3) 0.6531(2) 0.0268(8) Uani 1 1 d . . . . .
H29 H 0.2104 0.4392 0.6733 0.032 Uiso 1 1 calc R U . . .
C291 C 0.1104(3) 0.4172(3) 0.7010(2) 0.0332(9) Uani 1 1 d . . . . .
C292 C 0.0415(3) 0.4125(5) 0.6816(3) 0.0557(15) Uani 1 1 d . . . . .
H292 H 0.0305 0.4073 0.6359 0.067 Uiso 1 1 calc R U . . .
C293 C -0.0117(4) 0.4154(6) 0.7282(4) 0.075(2) Uani 1 1 d . . . . .
H293 H -0.0581 0.4098 0.7136 0.090 Uiso 1 1 calc R U . . .
C294 C 0.0010(5) 0.4258(5) 0.7940(4) 0.074(2) Uani 1 1 d . . . . .
H294 H -0.0355 0.4278 0.8253 0.088 Uiso 1 1 calc R U . . .
C295 C 0.0701(7) 0.4337(5) 0.8136(3) 0.086(3) Uani 1 1 d . . . . .
H295 H 0.0807 0.4425 0.8591 0.103 Uiso 1 1 calc R U . . .
C296 C 0.1229(5) 0.4287(5) 0.7679(3) 0.0590(17) Uani 1 1 d . . . . .
H296 H 0.1693 0.4334 0.7828 0.071 Uiso 1 1 calc R U . . .
C297 C 0.1916(2) 0.3087(3) 0.6441(2) 0.0283(8) Uani 1 1 d . . . . .
C298 C 0.2584(3) 0.2883(4) 0.6251(3) 0.0459(12) Uani 1 1 d . . . . .
H298 H 0.2903 0.3354 0.6164 0.055 Uiso 1 1 calc R U . . .
C299 C 0.2788(3) 0.1986(5) 0.6186(4) 0.0574(15) Uani 1 1 d . . . . .
H299 H 0.3248 0.1851 0.6054 0.069 Uiso 1 1 calc R U . . .
C300 C 0.2335(3) 0.1297(4) 0.6309(3) 0.0472(12) Uani 1 1 d . . . . .
H300 H 0.2482 0.0689 0.6274 0.057 Uiso 1 1 calc R U . . .
C301 C 0.1671(3) 0.1492(3) 0.6483(3) 0.0449(11) Uani 1 1 d . . . . .
H301 H 0.1351 0.1019 0.6562 0.054 Uiso 1 1 calc R U . . .
C302 C 0.1463(2) 0.2385(3) 0.6545(3) 0.0370(10) Uani 1 1 d . . . . .
H302 H 0.0998 0.2514 0.6661 0.044 Uiso 1 1 calc R U . . .
H1 H 0.296(4) 0.519(7) 0.536(5) 0.11(4) Uiso 1 1 d D . . . .
C1S C 0.3064(6) 0.3310(11) 0.4290(8) 0.121(4) Uani 1 1 d . U . . .
H1S1 H 0.2929 0.2692 0.4179 0.182 Uiso 1 1 calc R U . . .
H1S2 H 0.3050 0.3682 0.3890 0.182 Uiso 1 1 calc R U . . .
H1S3 H 0.2742 0.3554 0.4619 0.182 Uiso 1 1 calc R U . . .
C2S C 0.3776(4) 0.3311(6) 0.4567(4) 0.0663(16) Uani 1 1 d . U . . .
C3S C 0.4182(5) 0.4092(5) 0.4547(4) 0.0707(18) Uani 1 1 d . U . . .
H3S H 0.4008 0.4617 0.4337 0.085 Uiso 1 1 calc R U . . .
C4S C 0.4820(5) 0.4106(6) 0.4822(5) 0.080(2) Uani 1 1 d . . . . .
H4S H 0.5086 0.4642 0.4803 0.096 Uiso 1 1 calc R U . . .
C5S C 0.5085(5) 0.3371(7) 0.5123(5) 0.082(2) Uani 1 1 d . . . . .
H5S H 0.5527 0.3391 0.5326 0.099 Uiso 1 1 calc R U . . .
C6S C 0.4694(4) 0.2582(6) 0.5129(6) 0.083(3) Uani 1 1 d . . . . .
H6S H 0.4873 0.2052 0.5329 0.100 Uiso 1 1 calc R U . . .
C7S C 0.4056(4) 0.2572(5) 0.4848(4) 0.0677(17) Uani 1 1 d . U . . .
H7S H 0.3800 0.2027 0.4848 0.081 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
As1 C1 1.884(4) . ?
As1 H1 1.49(3) . ?
C1 N1 1.369(5) . ?
C1 N2 1.385(5) . ?
N1 C3 1.403(5) . ?
N1 C11 1.439(5) . ?
C2 C3 1.350(6) . ?
C2 N2 1.379(5) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
N2 C21 1.423(5) . ?
C11 C16 1.391(5) . ?
C11 C12 1.405(5) . ?
C12 C13 1.407(5) . ?
C12 C17 1.521(5) . ?
C13 C14 1.386(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.397(6) . ?
C14 C18 1.512(5) . ?
C15 C16 1.392(5) . ?
C15 H15 0.9500 . ?
C16 C19 1.533(5) . ?
C17 C177 1.520(6) . ?
C17 C171 1.529(6) . ?
C17 H17 1.0000 . ?
C171 C172 1.384(7) . ?
C171 C176 1.409(7) . ?
C172 C173 1.382(8) . ?
C172 H172 0.9500 . ?
C173 C174 1.394(11) . ?
C173 H173 0.9500 . ?
C174 C175 1.376(11) . ?
C174 H174 0.9500 . ?
C175 C176 1.400(8) . ?
C175 H175 0.9500 . ?
C176 H176 0.9500 . ?
C177 C178 1.394(7) . ?
C177 C182 1.406(6) . ?
C178 C179 1.392(8) . ?
C178 H178 0.9500 . ?
C179 C180 1.384(9) . ?
C179 H179 0.9500 . ?
C180 C181 1.386(9) . ?
C180 H180 0.9500 . ?
C181 C182 1.384(7) . ?
C181 H181 0.9500 . ?
C182 H182 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C191 1.518(6) . ?
C19 C197 1.522(6) . ?
C19 H19 1.0000 . ?
C191 C196 1.379(8) . ?
C191 C192 1.394(6) . ?
C192 C193 1.391(8) . ?
C192 H192 0.9500 . ?
C193 C194 1.351(11) . ?
C193 H193 0.9500 . ?
C194 C195 1.395(10) . ?
C194 H194 0.9500 . ?
C195 C196 1.391(8) . ?
C195 H195 0.9500 . ?
C196 H196 0.9500 . ?
C197 C202 1.386(8) . ?
C197 C198 1.392(8) . ?
C198 C199 1.388(7) . ?
C198 H198 0.9500 . ?
C199 C200 1.369(12) . ?
C199 H199 0.9500 . ?
C200 C201 1.394(12) . ?
C200 H200 0.9500 . ?
C201 C202 1.398(8) . ?
C201 H201 0.9500 . ?
C202 H202 0.9500 . ?
C21 C26 1.404(5) . ?
C21 C22 1.416(5) . ?
C22 C23 1.390(5) . ?
C22 C27 1.532(5) . ?
C23 C24 1.398(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.384(6) . ?
C24 C28 1.509(6) . ?
C25 C26 1.391(6) . ?
C25 H25 0.9500 . ?
C26 C29 1.526(6) . ?
C27 C277 1.519(6) . ?
C27 C271 1.520(6) . ?
C27 H27 1.0000 . ?
C271 C276 1.386(6) . ?
C271 C272 1.403(6) . ?
C272 C273 1.388(7) . ?
C272 H272 0.9500 . ?
C273 C274 1.398(7) . ?
C273 H273 0.9500 . ?
C274 C275 1.377(7) . ?
C274 H274 0.9500 . ?
C275 C276 1.393(6) . ?
C275 H275 0.9500 . ?
C276 H276 0.9500 . ?
C277 C283 1.390(7) . ?
C277 C278 1.400(6) . ?
C278 C279 1.400(9) . ?
C278 H278 0.9500 . ?
C279 C280 1.368(12) . ?
C279 H279 0.9500 . ?
C280 C281 1.374(10) . ?
C280 H280 0.9500 . ?
C281 C283 1.383(7) . ?
C281 H281 0.9500 . ?
C283 H283 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C291 1.514(7) . ?
C29 C297 1.533(6) . ?
C29 H29 1.0000 . ?
C291 C296 1.384(7) . ?
C291 C292 1.393(8) . ?
C292 C293 1.396(9) . ?
C292 H292 0.9500 . ?
C293 C294 1.360(13) . ?
C293 H293 0.9500 . ?
C294 C295 1.400(16) . ?
C294 H294 0.9500 . ?
C295 C296 1.381(12) . ?
C295 H295 0.9500 . ?
C296 H296 0.9500 . ?
C297 C302 1.379(6) . ?
C297 C298 1.383(7) . ?
C298 C299 1.397(9) . ?
C298 H298 0.9500 . ?
C299 C300 1.371(10) . ?
C299 H299 0.9500 . ?
C300 C301 1.365(9) . ?
C300 H300 0.9500 . ?
C301 C302 1.391(7) . ?
C301 H301 0.9500 . ?
C302 H302 0.9500 . ?
C1S C2S 1.488(14) . ?
C1S H1S1 0.9800 . ?
C1S H1S2 0.9800 . ?
C1S H1S3 0.9800 . ?
C2S C7S 1.349(11) . ?
C2S C3S 1.402(12) . ?
C3S C4S 1.357(13) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.350(14) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.396(13) . ?
C5S H5S 0.9500 . ?
C6S C7S 1.359(12) . ?
C6S H6S 0.9500 . ?
C7S H7S 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 As1 H1 92(4) . . ?
N1 C1 N2 104.3(3) . . ?
N1 C1 As1 126.3(3) . . ?
N2 C1 As1 129.4(3) . . ?
C1 N1 C3 110.9(3) . . ?
C1 N1 C11 123.4(3) . . ?
C3 N1 C11 125.4(3) . . ?
C3 C2 N2 108.4(3) . . ?
C3 C2 H2 125.8 . . ?
N2 C2 H2 125.8 . . ?
C2 C3 N1 106.2(3) . . ?
C2 C3 H3 126.9 . . ?
N1 C3 H3 126.9 . . ?
C2 N2 C1 110.3(3) . . ?
C2 N2 C21 125.7(3) . . ?
C1 N2 C21 123.7(3) . . ?
C16 C11 C12 122.1(3) . . ?
C16 C11 N1 120.2(3) . . ?
C12 C11 N1 117.8(3) . . ?
C11 C12 C13 117.3(3) . . ?
C11 C12 C17 120.8(3) . . ?
C13 C12 C17 121.8(3) . . ?
C14 C13 C12 121.8(4) . . ?
C14 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C13 C14 C15 119.2(4) . . ?
C13 C14 C18 121.2(4) . . ?
C15 C14 C18 119.6(4) . . ?
C16 C15 C14 121.0(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C11 C16 C15 118.8(3) . . ?
C11 C16 C19 120.0(3) . . ?
C15 C16 C19 121.2(4) . . ?
C177 C17 C12 111.3(3) . . ?
C177 C17 C171 115.7(3) . . ?
C12 C17 C171 110.7(3) . . ?
C177 C17 H17 106.1 . . ?
C12 C17 H17 106.1 . . ?
C171 C17 H17 106.1 . . ?
C172 C171 C176 118.8(5) . . ?
C172 C171 C17 118.9(4) . . ?
C176 C171 C17 122.3(5) . . ?
C173 C172 C171 122.1(5) . . ?
C173 C172 H172 118.9 . . ?
C171 C172 H172 118.9 . . ?
C172 C173 C174 119.0(6) . . ?
C172 C173 H173 120.5 . . ?
C174 C173 H173 120.5 . . ?
C175 C174 C173 120.0(5) . . ?
C175 C174 H174 120.0 . . ?
C173 C174 H174 120.0 . . ?
C174 C175 C176 121.2(6) . . ?
C174 C175 H175 119.4 . . ?
C176 C175 H175 119.4 . . ?
C175 C176 C171 118.9(6) . . ?
C175 C176 H176 120.6 . . ?
C171 C176 H176 120.6 . . ?
C178 C177 C182 117.8(4) . . ?
C178 C177 C17 122.8(4) . . ?
C182 C177 C17 119.3(4) . . ?
C179 C178 C177 121.0(5) . . ?
C179 C178 H178 119.5 . . ?
C177 C178 H178 119.5 . . ?
C180 C179 C178 120.3(5) . . ?
C180 C179 H179 119.9 . . ?
C178 C179 H179 119.9 . . ?
C179 C180 C181 119.5(5) . . ?
C179 C180 H180 120.3 . . ?
C181 C180 H180 120.3 . . ?
C182 C181 C180 120.4(5) . . ?
C182 C181 H181 119.8 . . ?
C180 C181 H181 119.8 . . ?
C181 C182 C177 120.9(5) . . ?
C181 C182 H182 119.5 . . ?
C177 C182 H182 119.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C191 C19 C197 113.9(4) . . ?
C191 C19 C16 110.7(3) . . ?
C197 C19 C16 112.2(3) . . ?
C191 C19 H19 106.5 . . ?
C197 C19 H19 106.5 . . ?
C16 C19 H19 106.5 . . ?
C196 C191 C192 117.9(5) . . ?
C196 C191 C19 124.3(4) . . ?
C192 C191 C19 117.8(5) . . ?
C193 C192 C191 121.1(6) . . ?
C193 C192 H192 119.4 . . ?
C191 C192 H192 119.4 . . ?
C194 C193 C192 120.3(5) . . ?
C194 C193 H193 119.8 . . ?
C192 C193 H193 119.8 . . ?
C193 C194 C195 119.8(5) . . ?
C193 C194 H194 120.1 . . ?
C195 C194 H194 120.1 . . ?
C196 C195 C194 119.8(6) . . ?
C196 C195 H195 120.1 . . ?
C194 C195 H195 120.1 . . ?
C191 C196 C195 120.9(5) . . ?
C191 C196 H196 119.5 . . ?
C195 C196 H196 119.5 . . ?
C202 C197 C198 119.1(4) . . ?
C202 C197 C19 122.4(5) . . ?
C198 C197 C19 118.5(4) . . ?
C199 C198 C197 120.6(6) . . ?
C199 C198 H198 119.7 . . ?
C197 C198 H198 119.7 . . ?
C200 C199 C198 120.2(7) . . ?
C200 C199 H199 119.9 . . ?
C198 C199 H199 119.9 . . ?
C199 C200 C201 120.2(5) . . ?
C199 C200 H200 119.9 . . ?
C201 C200 H200 119.9 . . ?
C200 C201 C202 119.7(6) . . ?
C200 C201 H201 120.2 . . ?
C202 C201 H201 120.2 . . ?
C197 C202 C201 120.3(6) . . ?
C197 C202 H202 119.9 . . ?
C201 C202 H202 119.9 . . ?
C26 C21 C22 120.9(4) . . ?
C26 C21 N2 118.9(4) . . ?
C22 C21 N2 120.1(3) . . ?
C23 C22 C21 117.7(3) . . ?
C23 C22 C27 122.4(4) . . ?
C21 C22 C27 119.9(3) . . ?
C22 C23 C24 122.4(4) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C25 C24 C23 118.3(4) . . ?
C25 C24 C28 121.1(4) . . ?
C23 C24 C28 120.6(4) . . ?
C24 C25 C26 122.0(4) . . ?
C24 C25 H25 119.0 . . ?
C26 C25 H25 119.0 . . ?
C25 C26 C21 118.7(4) . . ?
C25 C26 C29 121.7(3) . . ?
C21 C26 C29 119.7(4) . . ?
C277 C27 C271 110.9(3) . . ?
C277 C27 C22 111.3(3) . . ?
C271 C27 C22 114.9(3) . . ?
C277 C27 H27 106.4 . . ?
C271 C27 H27 106.4 . . ?
C22 C27 H27 106.4 . . ?
C276 C271 C272 117.9(4) . . ?
C276 C271 C27 125.0(4) . . ?
C272 C271 C27 117.1(4) . . ?
C273 C272 C271 121.3(4) . . ?
C273 C272 H272 119.4 . . ?
C271 C272 H272 119.4 . . ?
C272 C273 C274 119.8(4) . . ?
C272 C273 H273 120.1 . . ?
C274 C273 H273 120.1 . . ?
C275 C274 C273 119.3(4) . . ?
C275 C274 H274 120.3 . . ?
C273 C274 H274 120.3 . . ?
C274 C275 C276 120.7(4) . . ?
C274 C275 H275 119.7 . . ?
C276 C275 H275 119.7 . . ?
C271 C276 C275 121.1(4) . . ?
C271 C276 H276 119.5 . . ?
C275 C276 H276 119.5 . . ?
C283 C277 C278 118.8(4) . . ?
C283 C277 C27 122.2(4) . . ?
C278 C277 C27 119.0(4) . . ?
C277 C278 C279 118.9(6) . . ?
C277 C278 H278 120.6 . . ?
C279 C278 H278 120.6 . . ?
C280 C279 C278 121.3(5) . . ?
C280 C279 H279 119.4 . . ?
C278 C279 H279 119.4 . . ?
C279 C280 C281 120.0(5) . . ?
C279 C280 H280 120.0 . . ?
C281 C280 H280 120.0 . . ?
C280 C281 C283 119.8(6) . . ?
C280 C281 H281 120.1 . . ?
C283 C281 H281 120.1 . . ?
C281 C283 C277 121.2(5) . . ?
C281 C283 H283 119.4 . . ?
C277 C283 H283 119.4 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C291 C29 C26 113.1(3) . . ?
C291 C29 C297 112.1(3) . . ?
C26 C29 C297 110.8(3) . . ?
C291 C29 H29 106.8 . . ?
C26 C29 H29 106.8 . . ?
C297 C29 H29 106.8 . . ?
C296 C291 C292 116.7(6) . . ?
C296 C291 C29 120.2(5) . . ?
C292 C291 C29 123.2(4) . . ?
C291 C292 C293 121.0(6) . . ?
C291 C292 H292 119.5 . . ?
C293 C292 H292 119.5 . . ?
C294 C293 C292 122.0(8) . . ?
C294 C293 H293 119.0 . . ?
C292 C293 H293 119.0 . . ?
C293 C294 C295 117.4(7) . . ?
C293 C294 H294 121.3 . . ?
C295 C294 H294 121.3 . . ?
C296 C295 C294 120.9(7) . . ?
C296 C295 H295 119.5 . . ?
C294 C295 H295 119.5 . . ?
C295 C296 C291 122.0(8) . . ?
C295 C296 H296 119.0 . . ?
C291 C296 H296 119.0 . . ?
C302 C297 C298 118.1(4) . . ?
C302 C297 C29 122.1(4) . . ?
C298 C297 C29 119.7(4) . . ?
C297 C298 C299 120.1(5) . . ?
C297 C298 H298 120.0 . . ?
C299 C298 H298 120.0 . . ?
C300 C299 C298 120.9(5) . . ?
C300 C299 H299 119.6 . . ?
C298 C299 H299 119.6 . . ?
C301 C300 C299 119.5(5) . . ?
C301 C300 H300 120.3 . . ?
C299 C300 H300 120.3 . . ?
C300 C301 C302 119.9(5) . . ?
C300 C301 H301 120.1 . . ?
C302 C301 H301 120.1 . . ?
C297 C302 C301 121.6(5) . . ?
C297 C302 H302 119.2 . . ?
C301 C302 H302 119.2 . . ?
C2S C1S H1S1 109.5 . . ?
C2S C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C2S C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C7S C2S C3S 117.3(8) . . ?
C7S C2S C1S 122.0(9) . . ?
C3S C2S C1S 120.7(9) . . ?
C4S C3S C2S 120.8(8) . . ?
C4S C3S H3S 119.6 . . ?
C2S C3S H3S 119.6 . . ?
C5S C4S C3S 121.3(8) . . ?
C5S C4S H4S 119.4 . . ?
C3S C4S H4S 119.4 . . ?
C4S C5S C6S 118.4(8) . . ?
C4S C5S H5S 120.8 . . ?
C6S C5S H5S 120.8 . . ?
C7S C6S C5S 119.9(8) . . ?
C7S C6S H6S 120.1 . . ?
C5S C6S H6S 120.1 . . ?
C2S C7S C6S 122.2(8) . . ?
C2S C7S H7S 118.9 . . ?
C6S C7S H7S 118.9 . . ?

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
N2 C1 N1 C3 1.3(4) . . . . ?
As1 C1 N1 C3 -176.4(3) . . . . ?
N2 C1 N1 C11 -173.2(3) . . . . ?
As1 C1 N1 C11 9.1(5) . . . . ?
N2 C2 C3 N1 -0.1(4) . . . . ?
C1 N1 C3 C2 -0.8(4) . . . . ?
C11 N1 C3 C2 173.6(4) . . . . ?
C3 C2 N2 C1 1.0(5) . . . . ?
C3 C2 N2 C21 175.2(3) . . . . ?
N1 C1 N2 C2 -1.4(4) . . . . ?
As1 C1 N2 C2 176.2(3) . . . . ?
N1 C1 N2 C21 -175.8(3) . . . . ?
As1 C1 N2 C21 1.9(6) . . . . ?
C1 N1 C11 C16 -90.8(5) . . . . ?
C3 N1 C11 C16 95.5(5) . . . . ?
C1 N1 C11 C12 88.8(5) . . . . ?
C3 N1 C11 C12 -85.0(5) . . . . ?
C16 C11 C12 C13 0.4(6) . . . . ?
N1 C11 C12 C13 -179.2(3) . . . . ?
C16 C11 C12 C17 -176.6(4) . . . . ?
N1 C11 C12 C17 3.9(5) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C17 C12 C13 C14 176.7(4) . . . . ?
C12 C13 C14 C15 0.5(6) . . . . ?
C12 C13 C14 C18 180.0(4) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C18 C14 C15 C16 179.5(4) . . . . ?
C12 C11 C16 C15 -0.8(6) . . . . ?
N1 C11 C16 C15 178.7(4) . . . . ?
C12 C11 C16 C19 175.9(4) . . . . ?
N1 C11 C16 C19 -4.6(6) . . . . ?
C14 C15 C16 C11 1.1(6) . . . . ?
C14 C15 C16 C19 -175.5(4) . . . . ?
C11 C12 C17 C177 91.6(4) . . . . ?
C13 C12 C17 C177 -85.2(5) . . . . ?
C11 C12 C17 C171 -138.2(4) . . . . ?
C13 C12 C17 C171 45.0(5) . . . . ?
C177 C17 C171 C172 -156.8(4) . . . . ?
C12 C17 C171 C172 75.4(5) . . . . ?
C177 C17 C171 C176 24.4(6) . . . . ?
C12 C17 C171 C176 -103.4(5) . . . . ?
C176 C171 C172 C173 1.5(7) . . . . ?
C17 C171 C172 C173 -177.3(5) . . . . ?
C171 C172 C173 C174 -0.9(8) . . . . ?
C172 C173 C174 C175 -0.4(8) . . . . ?
C173 C174 C175 C176 1.0(8) . . . . ?
C174 C175 C176 C171 -0.5(8) . . . . ?
C172 C171 C176 C175 -0.8(7) . . . . ?
C17 C171 C176 C175 178.0(4) . . . . ?
C12 C17 C177 C178 51.2(5) . . . . ?
C171 C17 C177 C178 -76.3(5) . . . . ?
C12 C17 C177 C182 -127.8(4) . . . . ?
C171 C17 C177 C182 104.7(5) . . . . ?
C182 C177 C178 C179 -2.0(7) . . . . ?
C17 C177 C178 C179 179.0(5) . . . . ?
C177 C178 C179 C180 1.9(9) . . . . ?
C178 C179 C180 C181 -0.5(9) . . . . ?
C179 C180 C181 C182 -0.6(8) . . . . ?
C180 C181 C182 C177 0.4(8) . . . . ?
C178 C177 C182 C181 0.9(7) . . . . ?
C17 C177 C182 C181 179.9(4) . . . . ?
C11 C16 C19 C191 -88.9(5) . . . . ?
C15 C16 C19 C191 87.8(5) . . . . ?
C11 C16 C19 C197 142.6(4) . . . . ?
C15 C16 C19 C197 -40.7(6) . . . . ?
C197 C19 C191 C196 107.2(5) . . . . ?
C16 C19 C191 C196 -20.4(6) . . . . ?
C197 C19 C191 C192 -72.0(5) . . . . ?
C16 C19 C191 C192 160.5(4) . . . . ?
C196 C191 C192 C193 2.3(7) . . . . ?
C19 C191 C192 C193 -178.5(5) . . . . ?
C191 C192 C193 C194 -3.0(8) . . . . ?
C192 C193 C194 C195 0.8(9) . . . . ?
C193 C194 C195 C196 1.9(10) . . . . ?
C192 C191 C196 C195 0.4(8) . . . . ?
C19 C191 C196 C195 -178.7(5) . . . . ?
C194 C195 C196 C191 -2.5(9) . . . . ?
C191 C19 C197 C202 -24.5(6) . . . . ?
C16 C19 C197 C202 102.2(5) . . . . ?
C191 C19 C197 C198 153.3(4) . . . . ?
C16 C19 C197 C198 -79.9(5) . . . . ?
C202 C197 C198 C199 0.4(8) . . . . ?
C19 C197 C198 C199 -177.5(5) . . . . ?
C197 C198 C199 C200 -1.2(10) . . . . ?
C198 C199 C200 C201 1.3(10) . . . . ?
C199 C200 C201 C202 -0.5(10) . . . . ?
C198 C197 C202 C201 0.3(8) . . . . ?
C19 C197 C202 C201 178.2(5) . . . . ?
C200 C201 C202 C197 -0.3(9) . . . . ?
C2 N2 C21 C26 -80.6(5) . . . . ?
C1 N2 C21 C26 92.8(4) . . . . ?
C2 N2 C21 C22 103.0(4) . . . . ?
C1 N2 C21 C22 -83.5(5) . . . . ?
C26 C21 C22 C23 1.7(5) . . . . ?
N2 C21 C22 C23 177.9(3) . . . . ?
C26 C21 C22 C27 -175.5(3) . . . . ?
N2 C21 C22 C27 0.8(5) . . . . ?
C21 C22 C23 C24 -1.7(6) . . . . ?
C27 C22 C23 C24 175.4(4) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C22 C23 C24 C28 -176.6(4) . . . . ?
C23 C24 C25 C26 -0.3(6) . . . . ?
C28 C24 C25 C26 177.3(4) . . . . ?
C24 C25 C26 C21 0.4(6) . . . . ?
C24 C25 C26 C29 -179.5(4) . . . . ?
C22 C21 C26 C25 -1.1(5) . . . . ?
N2 C21 C26 C25 -177.4(3) . . . . ?
C22 C21 C26 C29 178.8(3) . . . . ?
N2 C21 C26 C29 2.5(5) . . . . ?
C23 C22 C27 C277 -24.9(5) . . . . ?
C21 C22 C27 C277 152.1(4) . . . . ?
C23 C22 C27 C271 102.3(5) . . . . ?
C21 C22 C27 C271 -80.7(4) . . . . ?
C277 C27 C271 C276 127.2(4) . . . . ?
C22 C27 C271 C276 -0.2(6) . . . . ?
C277 C27 C271 C272 -53.6(5) . . . . ?
C22 C27 C271 C272 179.1(4) . . . . ?
C276 C271 C272 C273 -0.6(7) . . . . ?
C27 C271 C272 C273 -179.9(5) . . . . ?
C271 C272 C273 C274 0.8(9) . . . . ?
C272 C273 C274 C275 -0.5(9) . . . . ?
C273 C274 C275 C276 -0.1(9) . . . . ?
C272 C271 C276 C275 0.0(7) . . . . ?
C27 C271 C276 C275 179.2(5) . . . . ?
C274 C275 C276 C271 0.4(8) . . . . ?
C271 C27 C277 C283 -44.9(5) . . . . ?
C22 C27 C277 C283 84.4(5) . . . . ?
C271 C27 C277 C278 135.4(4) . . . . ?
C22 C27 C277 C278 -95.3(4) . . . . ?
C283 C277 C278 C279 -0.6(7) . . . . ?
C27 C277 C278 C279 179.1(4) . . . . ?
C277 C278 C279 C280 -1.3(8) . . . . ?
C278 C279 C280 C281 1.6(9) . . . . ?
C279 C280 C281 C283 0.2(8) . . . . ?
C280 C281 C283 C277 -2.1(8) . . . . ?
C278 C277 C283 C281 2.4(7) . . . . ?
C27 C277 C283 C281 -177.4(4) . . . . ?
C25 C26 C29 C291 -93.0(5) . . . . ?
C21 C26 C29 C291 87.1(4) . . . . ?
C25 C26 C29 C297 33.8(5) . . . . ?
C21 C26 C29 C297 -146.1(4) . . . . ?
C26 C29 C291 C296 -144.0(5) . . . . ?
C297 C29 C291 C296 89.8(5) . . . . ?
C26 C29 C291 C292 38.1(6) . . . . ?
C297 C29 C291 C292 -88.1(6) . . . . ?
C296 C291 C292 C293 -2.8(10) . . . . ?
C29 C291 C292 C293 175.2(6) . . . . ?
C291 C292 C293 C294 2.3(13) . . . . ?
C292 C293 C294 C295 -0.1(13) . . . . ?
C293 C294 C295 C296 -1.5(12) . . . . ?
C294 C295 C296 C291 0.9(11) . . . . ?
C292 C291 C296 C295 1.2(9) . . . . ?
C29 C291 C296 C295 -176.8(6) . . . . ?
C291 C29 C297 C302 25.5(6) . . . . ?
C26 C29 C297 C302 -101.9(5) . . . . ?
C291 C29 C297 C298 -154.5(5) . . . . ?
C26 C29 C297 C298 78.1(5) . . . . ?
C302 C297 C298 C299 -1.7(8) . . . . ?
C29 C297 C298 C299 178.2(5) . . . . ?
C297 C298 C299 C300 -0.1(10) . . . . ?
C298 C299 C300 C301 1.5(10) . . . . ?
C299 C300 C301 C302 -1.1(9) . . . . ?
C298 C297 C302 C301 2.2(8) . . . . ?
C29 C297 C302 C301 -177.8(5) . . . . ?
C300 C301 C302 C297 -0.8(9) . . . . ?
C7S C2S C3S C4S -2.5(13) . . . . ?
C1S C2S C3S C4S 177.3(11) . . . . ?
C2S C3S C4S C5S 0.1(14) . . . . ?
C3S C4S C5S C6S 1.8(15) . . . . ?
C4S C5S C6S C7S -1.3(16) . . . . ?
C3S C2S C7S C6S 3.0(13) . . . . ?
C1S C2S C7S C6S -176.8(11) . . . . ?
C5S C6S C7S C2S -1.2(16) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.854
_refine_diff_density_rms         0.059

_shelxl_version_number           2013-4





#=============================================================================
# end of cif data for "(IArbig)AsH" (compound 3c)
#=============================================================================
#=============================================================================
# end of combined cif file
#=============================================================================
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mw078_abs
_database_code_depnum_ccdc_archive 'CCDC 1534688'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;
_audit_creation_date             2017-01-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C27 H37 As N2)'
_chemical_formula_sum            'C27 H37 As1 N2'
_chemical_formula_weight         464.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H37 As1 N2'
_chemical_oxdiff_usercomment     ' '
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'
As As -0.9300 1.0051 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0571(5)
_cell_length_b                   7.0854(2)
_cell_length_c                   39.0742(10)
_cell_angle_alpha                90
_cell_angle_beta                 107.303(3)
_cell_angle_gamma                90
_cell_volume                     5301.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    7381
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      76.1920
_cell_measurement_theta_min      4.5640
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41h (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -4 -13 0.0558
-5 3 -10 0.1059
3 -4 0 0.0535
2 4 13 0.0444
-13 -1 13 0.1373
13 1 -13 0.1392
0 3 -17 0.0586
3 -3 15 0.0612
-1 -4 -15 0.0460
0 1 -24 0.0594
3 -4 12 0.0518

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'crystallisation in a saturated n-hexane solution'
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9871 -3.9992 -12.9886 0.0609 -1.0501 -0.1162
-4.9997 2.9968 -10.0076 -0.0194 0.0842 0.9212
3.0059 -3.9973 0.0111 0.0021 -0.5679 -0.7009
1.9871 3.9992 12.9886 -0.0609 1.0501 0.1162
-12.9947 -1.0017 12.9927 1.0204 -0.1589 0.1683
12.9947 1.0017 -12.9927 -1.0204 0.1589 -0.1683
-0.0004 2.9975 -17.0035 -0.4303 0.0293 0.8553
2.9993 -2.9969 15.0055 0.2225 -0.0032 -0.9519
-0.9870 -3.9991 -14.9877 -0.0319 -1.0772 -0.1138
0.0056 0.9981 -23.9971 -0.4662 -0.4826 0.7607
3.0022 -3.9966 12.0085 0.2133 -0.2457 -1.0122

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0273
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            15093
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.340
_diffrn_reflns_theta_min         4.618
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5035
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9887
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 135.00   1.00   16.00    --  111.00 -61.00 120.00   40
  2  ω     63.00  91.00   1.00   16.00    --  111.00 -61.00 120.00   28
  3  ω     44.00  90.00   1.00   16.00    --  111.00 -45.00 120.00   46
  4  ω     31.00 109.00   1.00   16.00    --  111.00 -94.00  60.00   78
  5  ω     32.00  83.00   1.00    4.00    --   41.90-125.00  90.00   51
  6  ω     38.00  76.00   1.00   16.00    --  111.00 -30.00-120.00   38
  7  ω     57.00  83.00   1.00   16.00    --  111.00 -45.00-150.00   26
  8  ω     47.00  80.00   1.00   16.00    --  111.00 -15.00-120.00   33
  9  ω    124.00 156.00   1.00   16.00    --  111.00 -15.00-120.00   32
 10  ω    142.00 175.00   1.00   16.00    --  111.00  61.00   0.00   33
 11  ω    149.00 176.00   1.00   16.00    --  111.00 111.00  60.00   27
 12  ω    153.00 178.00   1.00   16.00    --  111.00 111.00  90.00   25
 13  ω    112.00 137.00   1.00   16.00    --  111.00 111.00  90.00   25
 14  ω    102.00 133.00   1.00   16.00    --  111.00 111.00  60.00   31
 15  ω    102.00 178.00   1.00   16.00    --  111.00 111.00  30.00   76
 16  ω     86.00 136.00   1.00   16.00    --  111.00  61.00   0.00   50
 17  ω     84.00 145.00   1.00   16.00    --  111.00  61.00 -30.00   61
 18  ω     57.00 123.00   1.00   16.00    --  111.00 178.00-180.00   66
 19  ω      6.00  31.00   1.00    4.00    --  -41.90  37.00  90.00   25
 20  ω    -48.00  25.00   1.00    4.00    --  -41.90  37.00 -30.00   73
 21  ω   -118.00 -16.00   1.00    4.00    --  -41.90 -19.00 150.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0575612000
_diffrn_orient_matrix_UB_12      -0.0437583000
_diffrn_orient_matrix_UB_13      0.0175931000
_diffrn_orient_matrix_UB_21      0.0265841000
_diffrn_orient_matrix_UB_22      0.1621365000
_diffrn_orient_matrix_UB_23      0.0268586000
_diffrn_orient_matrix_UB_31      -0.0495531000
_diffrn_orient_matrix_UB_32      0.1380172000
_diffrn_orient_matrix_UB_33      -0.0259690000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4981
_reflns_number_total             5494
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41h (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         5494
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+6.7580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1472
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C2(H2), C7(H7), C3(H3), C6(H6), C18(H18), C20(H20), C19(H19)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C24(H24A,H24B,
 H24C), C15(H15A,H15B,H15C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C26(H26A,
 H26B,H26C)
;
_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
As1 As 0.61921(2) 0.15820(4) 0.59423(2) 0.04616(14) Uani 1 1 d . . . . .
N2 N 0.63493(9) 0.5703(3) 0.60818(5) 0.0304(4) Uani 1 1 d . . . . .
N1 N 0.67335(10) 0.3981(3) 0.65560(4) 0.0302(4) Uani 1 1 d . . . . .
C9 C 0.74956(11) 0.1441(3) 0.68677(5) 0.0311(4) Uani 1 1 d . . . . .
C4 C 0.68605(10) 0.2413(3) 0.67971(5) 0.0273(4) Uani 1 1 d . . . . .
C16 C 0.60421(11) 0.6318(3) 0.57182(6) 0.0303(4) Uani 1 1 d . . . . .
C8 C 0.76223(12) 0.0022(3) 0.71267(6) 0.0365(5) Uani 1 1 d . . . . .
H8 H 0.8039 -0.0652 0.7180 0.044 Uiso 1 1 calc R . . . .
C5 C 0.63538(11) 0.1961(4) 0.69640(6) 0.0329(4) Uani 1 1 d . . . . .
C21 C 0.53392(12) 0.6886(3) 0.56143(6) 0.0348(5) Uani 1 1 d . . . . .
C1 C 0.64207(11) 0.3874(3) 0.61940(5) 0.0303(4) Uani 1 1 d . . . . .
C17 C 0.64555(12) 0.6379(4) 0.54895(6) 0.0381(5) Uani 1 1 d . . . . .
C2 C 0.68518(12) 0.5841(4) 0.66643(6) 0.0361(5) Uani 1 1 d . . . . .
H2 H 0.7057 0.6265 0.6897 0.043 Uiso 1 1 calc R . . . .
C7 C 0.71414(14) -0.0402(4) 0.73058(6) 0.0405(5) Uani 1 1 d . . . . .
H7 H 0.7242 -0.1329 0.7482 0.049 Uiso 1 1 calc R . . . .
C3 C 0.66152(13) 0.6919(3) 0.63703(6) 0.0365(5) Uani 1 1 d . . . . .
H3 H 0.6627 0.8230 0.6361 0.044 Uiso 1 1 calc R . . . .
C10 C 0.80257(13) 0.1921(4) 0.66748(7) 0.0436(6) Uani 1 1 d . . . . .
H10 H 0.7777 0.2511 0.6445 0.052 Uiso 1 1 calc R . . . .
C6 C 0.65115(13) 0.0551(4) 0.72227(6) 0.0394(5) Uani 1 1 d . . . . .
H6 H 0.6188 0.0242 0.7342 0.047 Uiso 1 1 calc R . . . .
C18 C 0.61508(14) 0.7035(4) 0.51423(7) 0.0452(6) Uani 1 1 d . . . . .
H18 H 0.6416 0.7095 0.4984 0.054 Uiso 1 1 calc R . . . .
C20 C 0.50623(13) 0.7514(4) 0.52616(7) 0.0433(6) Uani 1 1 d . . . . .
H20 H 0.4597 0.7886 0.5181 0.052 Uiso 1 1 calc R . . . .
C13 C 0.56498(12) 0.2959(5) 0.68645(7) 0.0456(6) Uani 1 1 d . . . . .
H13 H 0.5608 0.3695 0.6647 0.055 Uiso 1 1 calc R . . . .
C19 C 0.54620(15) 0.7595(4) 0.50303(6) 0.0467(6) Uani 1 1 d . . . . .
H19 H 0.5266 0.8030 0.4797 0.056 Uiso 1 1 calc R . . . .
C22 C 0.48964(14) 0.6804(4) 0.58668(7) 0.0461(6) Uani 1 1 d . . . . .
H22 H 0.5215 0.6748 0.6111 0.055 Uiso 1 1 calc R . . . .
C25 C 0.72152(13) 0.5737(5) 0.56041(7) 0.0546(8) Uani 1 1 d . . . . .
H25 H 0.7319 0.5194 0.5845 0.066 Uiso 1 1 calc R . . . .
C11 C 0.83941(19) 0.0153(6) 0.65959(10) 0.0708(10) Uani 1 1 d . . . . .
H11A H 0.8651 -0.0432 0.6817 0.106 Uiso 1 1 calc GR . . . .
H11B H 0.8709 0.0500 0.6464 0.106 Uiso 1 1 calc GR . . . .
H11C H 0.8053 -0.0717 0.6457 0.106 Uiso 1 1 calc GR . . . .
C12 C 0.85619(19) 0.3332(6) 0.68911(11) 0.0706(11) Uani 1 1 d . . . . .
H12A H 0.8328 0.4462 0.6927 0.106 Uiso 1 1 calc GR . . . .
H12B H 0.8889 0.3631 0.6763 0.106 Uiso 1 1 calc GR . . . .
H12C H 0.8806 0.2790 0.7119 0.106 Uiso 1 1 calc GR . . . .
C14 C 0.50509(16) 0.1554(6) 0.67794(13) 0.0764(11) Uani 1 1 d . . . . .
H14A H 0.5133 0.0585 0.6625 0.115 Uiso 1 1 calc GR . . . .
H14B H 0.4622 0.2194 0.6661 0.115 Uiso 1 1 calc GR . . . .
H14C H 0.5019 0.0997 0.6998 0.115 Uiso 1 1 calc GR . . . .
C24 C 0.44454(18) 0.8550(5) 0.58420(12) 0.0677(9) Uani 1 1 d . . . . .
H24A H 0.4735 0.9655 0.5881 0.102 Uiso 1 1 calc GR . . . .
H24B H 0.4206 0.8487 0.6021 0.102 Uiso 1 1 calc GR . . . .
H24C H 0.4110 0.8611 0.5609 0.102 Uiso 1 1 calc GR . . . .
C15 C 0.56026(16) 0.4337(6) 0.71572(10) 0.0704(10) Uani 1 1 d . . . . .
H15A H 0.5624 0.3650 0.7372 0.106 Uiso 1 1 calc GR . . . .
H15B H 0.5170 0.5016 0.7079 0.106 Uiso 1 1 calc GR . . . .
H15C H 0.5985 0.5211 0.7205 0.106 Uiso 1 1 calc GR . . . .
C27 C 0.76968(17) 0.7420(7) 0.56247(11) 0.0797(12) Uani 1 1 d . . . . .
H27A H 0.7640 0.7897 0.5388 0.120 Uiso 1 1 calc GR . . . .
H27B H 0.8173 0.7035 0.5731 0.120 Uiso 1 1 calc GR . . . .
H27C H 0.7581 0.8392 0.5769 0.120 Uiso 1 1 calc GR . . . .
C23 C 0.4462(3) 0.5017(6) 0.58052(14) 0.0900(15) Uani 1 1 d . . . . .
H23A H 0.4122 0.5067 0.5573 0.135 Uiso 1 1 calc GR . . . .
H23B H 0.4229 0.4908 0.5986 0.135 Uiso 1 1 calc GR . . . .
H23C H 0.4761 0.3945 0.5817 0.135 Uiso 1 1 calc GR . . . .
C26 C 0.73447(19) 0.4206(7) 0.53540(12) 0.0791(11) Uani 1 1 d . . . . .
H26A H 0.7047 0.3143 0.5353 0.119 Uiso 1 1 calc GR . . . .
H26B H 0.7824 0.3813 0.5437 0.119 Uiso 1 1 calc GR . . . .
H26C H 0.7244 0.4702 0.5115 0.119 Uiso 1 1 calc GR . . . .
H1 H 0.590(2) 0.263(7) 0.5605(12) 0.084(13) Uiso 1 1 d . . . . .


_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
As1 C1 1.883(2) . ?
As1 H1 1.47(5) . ?
N2 C16 1.438(3) . ?
N2 C1 1.362(3) . ?
N2 C3 1.393(3) . ?
N1 C4 1.430(3) . ?
N1 C1 1.368(3) . ?
N1 C2 1.383(3) . ?
C9 C4 1.402(3) . ?
C9 C8 1.395(3) . ?
C9 C10 1.514(3) . ?
C4 C5 1.398(3) . ?
C16 C21 1.405(3) . ?
C16 C17 1.389(3) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(4) . ?
C5 C6 1.389(3) . ?
C5 C13 1.522(3) . ?
C21 C20 1.397(3) . ?
C21 C22 1.512(3) . ?
C17 C18 1.392(3) . ?
C17 C25 1.524(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.383(4) . ?
C3 H3 0.9300 . ?
C10 H10 0.9800 . ?
C10 C11 1.531(4) . ?
C10 C12 1.526(4) . ?
C6 H6 0.9300 . ?
C18 H18 0.9300 . ?
C18 C19 1.378(4) . ?
C20 H20 0.9300 . ?
C20 C19 1.376(4) . ?
C13 H13 0.9800 . ?
C13 C14 1.519(4) . ?
C13 C15 1.528(4) . ?
C19 H19 0.9300 . ?
C22 H22 0.9800 . ?
C22 C24 1.519(4) . ?
C22 C23 1.514(5) . ?
C25 H25 0.9800 . ?
C25 C27 1.522(5) . ?
C25 C26 1.533(6) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?

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
C1 As1 H1 90.2(19) . . ?
C1 N2 C16 125.42(18) . . ?
C1 N2 C3 110.48(18) . . ?
C3 N2 C16 124.10(19) . . ?
C1 N1 C4 125.11(19) . . ?
C1 N1 C2 110.70(18) . . ?
C2 N1 C4 123.92(17) . . ?
C4 C9 C10 121.6(2) . . ?
C8 C9 C4 117.1(2) . . ?
C8 C9 C10 121.3(2) . . ?
C9 C4 N1 119.02(18) . . ?
C5 C4 N1 118.27(19) . . ?
C5 C4 C9 122.7(2) . . ?
C21 C16 N2 118.1(2) . . ?
C17 C16 N2 118.9(2) . . ?
C17 C16 C21 123.0(2) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 C9 121.3(2) . . ?
C7 C8 H8 119.3 . . ?
C4 C5 C13 121.5(2) . . ?
C6 C5 C4 117.7(2) . . ?
C6 C5 C13 120.9(2) . . ?
C16 C21 C22 122.3(2) . . ?
C20 C21 C16 116.5(2) . . ?
C20 C21 C22 121.2(2) . . ?
N2 C1 As1 131.80(15) . . ?
N2 C1 N1 104.58(18) . . ?
N1 C1 As1 123.60(17) . . ?
C16 C17 C18 117.7(2) . . ?
C16 C17 C25 122.5(2) . . ?
C18 C17 C25 119.8(2) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.18(19) . . ?
C3 C2 H2 126.4 . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.1(2) . . ?
C6 C7 H7 120.0 . . ?
N2 C3 H3 126.5 . . ?
C2 C3 N2 107.0(2) . . ?
C2 C3 H3 126.5 . . ?
C9 C10 H10 108.0 . . ?
C9 C10 C11 111.7(3) . . ?
C9 C10 C12 110.8(2) . . ?
C11 C10 H10 108.0 . . ?
C12 C10 H10 108.0 . . ?
C12 C10 C11 110.1(3) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 C5 121.1(2) . . ?
C7 C6 H6 119.5 . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 120.9(2) . . ?
C19 C18 H18 119.5 . . ?
C21 C20 H20 119.2 . . ?
C19 C20 C21 121.5(2) . . ?
C19 C20 H20 119.2 . . ?
C5 C13 H13 107.5 . . ?
C5 C13 C15 111.4(2) . . ?
C14 C13 C5 111.4(3) . . ?
C14 C13 H13 107.5 . . ?
C14 C13 C15 111.2(3) . . ?
C15 C13 H13 107.5 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C21 C22 H22 107.4 . . ?
C21 C22 C24 112.4(3) . . ?
C21 C22 C23 110.5(2) . . ?
C24 C22 H22 107.4 . . ?
C23 C22 H22 107.4 . . ?
C23 C22 C24 111.6(3) . . ?
C17 C25 H25 107.9 . . ?
C17 C25 C26 111.6(3) . . ?
C27 C25 C17 110.2(3) . . ?
C27 C25 H25 107.9 . . ?
C27 C25 C26 111.3(3) . . ?
C26 C25 H25 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
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 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.696
_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ad005db
_database_code_depnum_ccdc_archive 'CCDC 1534685'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H45 As N2 Si'
_chemical_formula_sum            'C30 H45 As N2 Si'
_chemical_formula_weight         536.69

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.0991(4)
_cell_length_b                   14.6635(2)
_cell_length_c                   21.6679(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.342(2)
_cell_angle_gamma                90
_cell_volume                     6095.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37157
_cell_measurement_theta_min      3.5660
_cell_measurement_theta_max      76.0080

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             2288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    2.012
_shelx_estimated_absorpt_T_min   0.701
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_T_min  0.87897
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            86050
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.579
_diffrn_reflns_theta_max         76.276
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12722
_reflns_number_gt                11302
_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       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    
;
 SHELXS-2013 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112--122)
;
_computing_structure_refinement  
;
 SHELXL-2013 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_molecular_graphics    ?
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Not-disordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0444P)²+1.7959P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12722
_refine_ls_number_parameters     635
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0837
_refine_ls_wR_factor_gt          0.0801
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_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 0.79459(2) 0.50796(3) 0.58707(2) 0.02134(9) Uani 1 1 d . . . . .
Si1' Si 0.61106(2) 0.50379(3) 0.11390(2) 0.02205(9) Uani 1 1 d . . . . .
As1 As 0.70188(2) 0.40733(2) 0.56173(2) 0.02185(5) Uani 1 1 d . . . . .
As1' As 0.72086(2) 0.46871(2) 0.18156(2) 0.02285(5) Uani 1 1 d . . . . .
N1 N 0.74826(7) 0.30639(9) 0.69053(6) 0.0188(2) Uani 1 1 d . . . . .
N1' N 0.70638(7) 0.27574(8) 0.12670(6) 0.0186(2) Uani 1 1 d . . . . .
N2 N 0.63696(7) 0.32031(9) 0.64622(6) 0.0200(2) Uani 1 1 d . . . . .
N2' N 0.76407(7) 0.28968(9) 0.22815(6) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.69999(8) 0.34535(10) 0.63888(7) 0.0187(3) Uani 1 1 d . . . . .
C1' C 0.72660(8) 0.33898(10) 0.17557(7) 0.0182(3) Uani 1 1 d . . . . .
C2 C 0.71522(9) 0.25734(11) 0.72821(8) 0.0242(3) Uani 1 1 d . . . . .
H2 H 0.7374 0.2239 0.7663 0.029 Uiso 1 1 calc R U . . .
C2' C 0.73035(8) 0.18924(10) 0.14993(8) 0.0220(3) Uani 1 1 d . . . . .
H2' H 0.7228 0.1342 0.1257 0.026 Uiso 1 1 calc R U . . .
C3 C 0.64622(9) 0.26635(11) 0.70046(8) 0.0242(3) Uani 1 1 d . . . . .
H3 H 0.6105 0.2405 0.7153 0.029 Uiso 1 1 calc R U . . .
C3' C 0.76608(9) 0.19801(10) 0.21287(8) 0.0226(3) Uani 1 1 d . . . . .
H3' H 0.7884 0.1506 0.2414 0.027 Uiso 1 1 calc R U . . .
C4 C 0.82208(8) 0.29667(10) 0.70001(7) 0.0196(3) Uani 1 1 d . . . . .
C4' C 0.67828(8) 0.29174(10) 0.05818(7) 0.0193(3) Uani 1 1 d . . . . .
C5 C 0.86912(8) 0.34476(10) 0.75037(7) 0.0215(3) Uani 1 1 d . . . . .
C5' C 0.61191(8) 0.25798(10) 0.02554(7) 0.0203(3) Uani 1 1 d . . . . .
C6 C 0.94016(9) 0.32755(12) 0.76148(8) 0.0257(3) Uani 1 1 d . . . . .
H6 H 0.9733 0.3588 0.7954 0.031 Uiso 1 1 calc R U . . .
C6' C 0.58936(9) 0.26502(11) -0.04188(8) 0.0245(3) Uani 1 1 d . . . . .
H6' H 0.5448 0.2422 -0.0653 0.029 Uiso 1 1 calc R U . . .
C7 C 0.96299(9) 0.26575(12) 0.72389(8) 0.0268(3) Uani 1 1 d . . . . .
H7 H 1.0115 0.2556 0.7318 0.032 Uiso 1 1 calc R U . . .
C7' C 0.63114(10) 0.30485(12) -0.07494(8) 0.0285(3) Uani 1 1 d . . . . .
H7' H 0.6148 0.3096 -0.1207 0.034 Uiso 1 1 calc R U . . .
C8 C 0.91525(9) 0.21867(11) 0.67488(8) 0.0246(3) Uani 1 1 d . . . . .
H8 H 0.9315 0.1762 0.6496 0.030 Uiso 1 1 calc R U . . .
C8' C 0.69666(10) 0.33782(12) -0.04162(8) 0.0276(3) Uani 1 1 d . . . . .
H8' H 0.7246 0.3654 -0.0649 0.033 Uiso 1 1 calc R U . . .
C9 C 0.84374(8) 0.23243(10) 0.66191(7) 0.0206(3) Uani 1 1 d . . . . .
C9' C 0.72241(8) 0.33120(10) 0.02574(8) 0.0218(3) Uani 1 1 d . . . . .
C10 C 0.84523(9) 0.41130(12) 0.79312(8) 0.0276(3) Uani 1 1 d . . . . .
H10 H 0.7960 0.4289 0.7703 0.033 Uiso 1 1 calc R U . . .
C10' C 0.56458(8) 0.21376(11) 0.06002(8) 0.0226(3) Uani 1 1 d . . . . .
H10' H 0.5834 0.2281 0.1072 0.027 Uiso 1 1 calc R U . . .
C11 C 0.88949(12) 0.49845(14) 0.80630(11) 0.0396(4) Uani 1 1 d . . . . .
H11A H 0.9364 0.4841 0.8343 0.059 Uiso 1 1 calc R U . . .
H11B H 0.8678 0.5434 0.8277 0.059 Uiso 1 1 calc R U . . .
H11C H 0.8926 0.5235 0.7653 0.059 Uiso 1 1 calc R U . . .
C11' C 0.48988(9) 0.25029(11) 0.03570(8) 0.0267(3) Uani 1 1 d . . . . .
H11D H 0.4907 0.3171 0.0372 0.040 Uiso 1 1 calc R U . . .
H11E H 0.4629 0.2271 0.0633 0.040 Uiso 1 1 calc R U . . .
H11F H 0.4683 0.2300 -0.0089 0.040 Uiso 1 1 calc R U . . .
C12 C 0.84688(12) 0.36622(16) 0.85752(9) 0.0412(5) Uani 1 1 d . . . . .
H12A H 0.8152 0.3138 0.8492 0.062 Uiso 1 1 calc R U . . .
H12B H 0.8321 0.4104 0.8847 0.062 Uiso 1 1 calc R U . . .
H12C H 0.8944 0.3457 0.8798 0.062 Uiso 1 1 calc R U . . .
C12' C 0.56313(10) 0.10955(12) 0.05217(10) 0.0329(4) Uani 1 1 d . . . . .
H12D H 0.5460 0.0940 0.0061 0.049 Uiso 1 1 calc R U . . .
H12E H 0.5321 0.0830 0.0747 0.049 Uiso 1 1 calc R U . . .
H12F H 0.6103 0.0852 0.0706 0.049 Uiso 1 1 calc R U . . .
C13 C 0.79247(9) 0.17539(11) 0.61068(8) 0.0250(3) Uani 1 1 d . . . . .
H13 H 0.7448 0.2009 0.6044 0.030 Uiso 1 1 calc R U . . .
C13' C 0.79685(9) 0.35883(11) 0.06077(8) 0.0250(3) Uani 1 1 d . . . . .
H13' H 0.8006 0.3653 0.1076 0.030 Uiso 1 1 calc R U . . .
C14 C 0.80776(11) 0.18014(15) 0.54590(9) 0.0380(4) Uani 1 1 d . . . . .
H14A H 0.8074 0.2440 0.5324 0.057 Uiso 1 1 calc R U . . .
H14B H 0.7721 0.1460 0.5134 0.057 Uiso 1 1 calc R U . . .
H14C H 0.8537 0.1535 0.5503 0.057 Uiso 1 1 calc R U . . .
C14' C 0.81777(11) 0.44982(13) 0.03819(10) 0.0368(4) Uani 1 1 d . . . . .
H14D H 0.8175 0.4446 -0.0070 0.055 Uiso 1 1 calc R U . . .
H14E H 0.8646 0.4664 0.0652 0.055 Uiso 1 1 calc R U . . .
H14F H 0.7846 0.4970 0.0418 0.055 Uiso 1 1 calc R U . . .
C15 C 0.79257(13) 0.07677(14) 0.63367(11) 0.0465(5) Uani 1 1 d . . . . .
H15A H 0.8382 0.0492 0.6383 0.070 Uiso 1 1 calc R U . . .
H15B H 0.7565 0.0421 0.6019 0.070 Uiso 1 1 calc R U . . .
H15C H 0.7831 0.0758 0.6755 0.070 Uiso 1 1 calc R U . . .
C15' C 0.84678(10) 0.28309(14) 0.05507(12) 0.0421(5) Uani 1 1 d . . . . .
H15D H 0.8443 0.2749 0.0096 0.063 Uiso 1 1 calc R U . . .
H15E H 0.8336 0.2261 0.0719 0.063 Uiso 1 1 calc R U . . .
H15F H 0.8944 0.2996 0.0800 0.063 Uiso 1 1 calc R U . . .
C16 C 0.57045(8) 0.34953(11) 0.60390(7) 0.0206(3) Uani 1 1 d . . . . .
C16' C 0.79805(8) 0.32746(10) 0.29088(7) 0.0208(3) Uani 1 1 d . . . . .
C17 C 0.53839(8) 0.29707(11) 0.54910(8) 0.0228(3) Uani 1 1 d . . . . .
C17' C 0.86684(9) 0.35821(11) 0.30421(8) 0.0244(3) Uani 1 1 d . . . . .
C18 C 0.47514(9) 0.32903(12) 0.50838(8) 0.0264(3) Uani 1 1 d . . . . .
H18 H 0.4520 0.2953 0.4707 0.032 Uiso 1 1 calc R U . . .
C18' C 0.89958(9) 0.38897(11) 0.36690(9) 0.0283(3) Uani 1 1 d . . . . .
H18' H 0.9462 0.4106 0.3777 0.034 Uiso 1 1 calc R U . . .
C19 C 0.44546(9) 0.40900(12) 0.52175(9) 0.0281(3) Uani 1 1 d . . . . .
H19 H 0.4026 0.4299 0.4931 0.034 Uiso 1 1 calc R U . . .
C19' C 0.86525(10) 0.38852(11) 0.41352(8) 0.0294(4) Uani 1 1 d . . . . .
H19' H 0.8888 0.4085 0.4561 0.035 Uiso 1 1 calc R U . . .
C20 C 0.47826(9) 0.45877(12) 0.57698(9) 0.0273(3) Uani 1 1 d . . . . .
H20 H 0.4571 0.5130 0.5861 0.033 Uiso 1 1 calc R U . . .
C20' C 0.79676(10) 0.35916(11) 0.39856(8) 0.0280(3) Uani 1 1 d . . . . .
H20' H 0.7737 0.3599 0.4310 0.034 Uiso 1 1 calc R U . . .
C21 C 0.54170(8) 0.43027(11) 0.61920(8) 0.0232(3) Uani 1 1 d . . . . .
C21' C 0.76126(9) 0.32858(10) 0.33655(8) 0.0233(3) Uani 1 1 d . . . . .
C22 C 0.56928(9) 0.20848(11) 0.53378(9) 0.0269(3) Uani 1 1 d . . . . .
H22 H 0.6163 0.2008 0.5661 0.032 Uiso 1 1 calc R U . . .
C22' C 0.90508(9) 0.36175(14) 0.25332(9) 0.0320(4) Uani 1 1 d . . . . .
H22' H 0.8735 0.3360 0.2123 0.038 Uiso 1 1 calc R U . . .
C23 C 0.57908(13) 0.21017(14) 0.46638(11) 0.0422(5) Uani 1 1 d . . . . .
H23A H 0.5334 0.2133 0.4336 0.063 Uiso 1 1 calc R U . . .
H23B H 0.6033 0.1547 0.4599 0.063 Uiso 1 1 calc R U . . .
H23C H 0.6068 0.2637 0.4625 0.063 Uiso 1 1 calc R U . . .
C23' C 0.92250(12) 0.46001(16) 0.23991(12) 0.0483(6) Uani 1 1 d . . . . .
H23D H 0.8795 0.4959 0.2261 0.072 Uiso 1 1 calc R U . . .
H23E H 0.9452 0.4604 0.2057 0.072 Uiso 1 1 calc R U . . .
H23F H 0.9539 0.4866 0.2794 0.072 Uiso 1 1 calc R U . . .
C24 C 0.52457(10) 0.12661(12) 0.54027(10) 0.0328(4) Uani 1 1 d . . . . .
H24A H 0.5193 0.1258 0.5838 0.049 Uiso 1 1 calc R U . . .
H24B H 0.5472 0.0702 0.5330 0.049 Uiso 1 1 calc R U . . .
H24C H 0.4786 0.1315 0.5082 0.049 Uiso 1 1 calc R U . . .
C24' C 0.97211(12) 0.30431(16) 0.27248(12) 0.0454(5) Uani 1 1 d . . . . .
H24D H 1.0054 0.3308 0.3110 0.068 Uiso 1 1 calc R U . . .
H24E H 0.9927 0.3038 0.2368 0.068 Uiso 1 1 calc R U . . .
H24F H 0.9610 0.2417 0.2819 0.068 Uiso 1 1 calc R U . . .
C25 C 0.57713(9) 0.48484(12) 0.67997(8) 0.0273(3) Uani 1 1 d . . . . .
H25 H 0.6248 0.4589 0.6995 0.033 Uiso 1 1 calc R U . . .
C25' C 0.68561(9) 0.29847(12) 0.31989(8) 0.0275(3) Uani 1 1 d . . . . .
H25' H 0.6672 0.2926 0.2718 0.033 Uiso 1 1 calc R U . . .
C26 C 0.53656(12) 0.47429(16) 0.72930(10) 0.0403(4) Uani 1 1 d . . . . .
H26A H 0.4895 0.4992 0.7112 0.060 Uiso 1 1 calc R U . . .
H26B H 0.5607 0.5074 0.7689 0.060 Uiso 1 1 calc R U . . .
H26C H 0.5336 0.4095 0.7393 0.060 Uiso 1 1 calc R U . . .
C26' C 0.67998(11) 0.20494(13) 0.34927(11) 0.0380(4) Uani 1 1 d . . . . .
H26D H 0.7069 0.1602 0.3330 0.057 Uiso 1 1 calc R U . . .
H26E H 0.6310 0.1862 0.3372 0.057 Uiso 1 1 calc R U . . .
H26F H 0.6985 0.2086 0.3965 0.057 Uiso 1 1 calc R U . . .
C27 C 0.58519(12) 0.58560(13) 0.66490(10) 0.0375(4) Uani 1 1 d . . . . .
H27A H 0.6110 0.5906 0.6332 0.056 Uiso 1 1 calc R U . . .
H27B H 0.6107 0.6175 0.7047 0.056 Uiso 1 1 calc R U . . .
H27C H 0.5390 0.6132 0.6473 0.056 Uiso 1 1 calc R U . . .
C27' C 0.64128(11) 0.36922(14) 0.34133(10) 0.0373(4) Uani 1 1 d . . . . .
H27D H 0.6573 0.3748 0.3885 0.056 Uiso 1 1 calc R U . . .
H27E H 0.5924 0.3500 0.3274 0.056 Uiso 1 1 calc R U . . .
H27F H 0.6457 0.4283 0.3218 0.056 Uiso 1 1 calc R U . . .
C28 C 0.78761(12) 0.59585(13) 0.64817(10) 0.0374(4) Uani 1 1 d . . . . .
H28A H 0.7856 0.5652 0.6878 0.056 Uiso 1 1 calc R U . . .
H28B H 0.7452 0.6320 0.6304 0.056 Uiso 1 1 calc R U . . .
H28C H 0.8284 0.6360 0.6581 0.056 Uiso 1 1 calc R U . . .
C28' C 0.54301(10) 0.44084(14) 0.14059(9) 0.0320(4) Uani 1 1 d . . . . .
H28D H 0.4966 0.4587 0.1133 0.048 Uiso 1 1 calc R U . . .
H28E H 0.5478 0.4560 0.1858 0.048 Uiso 1 1 calc R U . . .
H28F H 0.5492 0.3750 0.1366 0.048 Uiso 1 1 calc R U . . .
C29 C 0.77536(9) 0.56728(11) 0.50679(8) 0.0271(3) Uani 1 1 d . . . . .
H29A H 0.8060 0.6204 0.5109 0.041 Uiso 1 1 calc R U . . .
H29B H 0.7266 0.5872 0.4929 0.041 Uiso 1 1 calc R U . . .
H29C H 0.7835 0.5251 0.4747 0.041 Uiso 1 1 calc R U . . .
C29' C 0.60155(11) 0.62723(12) 0.13196(10) 0.0399(5) Uani 1 1 d . . . . .
H29D H 0.6382 0.6626 0.1217 0.060 Uiso 1 1 calc R U . . .
H29E H 0.6056 0.6344 0.1779 0.060 Uiso 1 1 calc R U . . .
H29F H 0.5558 0.6492 0.1058 0.060 Uiso 1 1 calc R U . . .
C30 C 0.88697(9) 0.46686(13) 0.60792(9) 0.0306(4) Uani 1 1 d . . . . .
H30A H 0.8910 0.4212 0.5762 0.046 Uiso 1 1 calc R U . . .
H30B H 0.9004 0.4395 0.6512 0.046 Uiso 1 1 calc R U . . .
H30C H 0.9178 0.5184 0.6073 0.046 Uiso 1 1 calc R U . . .
C30' C 0.59433(9) 0.49789(12) 0.02409(8) 0.0286(3) Uani 1 1 d . . . . .
H30D H 0.5552 0.5379 0.0027 0.043 Uiso 1 1 calc R U . . .
H30E H 0.5830 0.4350 0.0094 0.043 Uiso 1 1 calc R U . . .
H30F H 0.6361 0.5176 0.0133 0.043 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 C30 1.8748(19) . ?
Si1 C29 1.8792(17) . ?
Si1 C28 1.8825(19) . ?
Si1 As1 2.3110(5) . ?
Si1' C29' 1.8737(18) . ?
Si1' C30' 1.8755(18) . ?
Si1' C28' 1.8785(19) . ?
Si1' As1' 2.3142(5) . ?
As1 C1 1.9130(15) . ?
As1' C1' 1.9125(15) . ?
N1 C1 1.369(2) . ?
N1 C2 1.396(2) . ?
N1 C4 1.4430(19) . ?
N1' C1' 1.3747(19) . ?
N1' C2' 1.3964(19) . ?
N1' C4' 1.4418(19) . ?
N2 C1 1.373(2) . ?
N2 C3 1.383(2) . ?
N2 C16 1.442(2) . ?
N2' C1' 1.3698(19) . ?
N2' C3' 1.388(2) . ?
N2' C16' 1.4379(19) . ?
C2 C3 1.344(2) . ?
C2' C3' 1.345(2) . ?
C4 C5 1.402(2) . ?
C4 C9 1.405(2) . ?
C4' C5' 1.401(2) . ?
C4' C9' 1.410(2) . ?
C5 C6 1.398(2) . ?
C5 C10 1.519(2) . ?
C5' C6' 1.398(2) . ?
C5' C10' 1.519(2) . ?
C6 C7 1.385(2) . ?
C6' C7' 1.385(2) . ?
C7 C8 1.385(2) . ?
C7' C8' 1.387(3) . ?
C8 C9 1.394(2) . ?
C8' C9' 1.399(2) . ?
C9 C13 1.520(2) . ?
C9' C13' 1.517(2) . ?
C10 C11 1.534(3) . ?
C10 C12 1.535(3) . ?
C10' C11' 1.532(2) . ?
C10' C12' 1.537(2) . ?
C13 C14 1.525(2) . ?
C13 C15 1.529(3) . ?
C13' C14' 1.523(2) . ?
C13' C15' 1.526(2) . ?
C16 C21 1.400(2) . ?
C16 C17 1.400(2) . ?
C16' C17' 1.400(2) . ?
C16' C21' 1.401(2) . ?
C17 C18 1.395(2) . ?
C17 C22 1.519(2) . ?
C17' C18' 1.396(2) . ?
C17' C22' 1.521(2) . ?
C18 C19 1.385(3) . ?
C18' C19' 1.383(3) . ?
C19 C20 1.389(3) . ?
C19' C20' 1.386(3) . ?
C20 C21 1.394(2) . ?
C20' C21' 1.394(2) . ?
C21 C25 1.524(2) . ?
C21' C25' 1.520(2) . ?
C22 C23 1.531(3) . ?
C22 C24 1.531(2) . ?
C22' C23' 1.531(3) . ?
C22' C24' 1.537(3) . ?
C25 C27 1.532(3) . ?
C25 C26 1.533(3) . ?
C25' C27' 1.527(2) . ?
C25' C26' 1.530(3) . ?

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
C30 Si1 C29 106.71(8) . . ?
C30 Si1 C28 109.07(10) . . ?
C29 Si1 C28 107.22(8) . . ?
C30 Si1 As1 121.50(6) . . ?
C29 Si1 As1 98.44(6) . . ?
C28 Si1 As1 112.36(7) . . ?
C29' Si1' C30' 105.27(9) . . ?
C29' Si1' C28' 106.34(10) . . ?
C30' Si1' C28' 112.03(8) . . ?
C29' Si1' As1' 102.69(6) . . ?
C30' Si1' As1' 119.29(6) . . ?
C28' Si1' As1' 109.88(6) . . ?
C1 As1 Si1 108.68(5) . . ?
C1' As1' Si1' 104.10(5) . . ?
C1 N1 C2 110.41(13) . . ?
C1 N1 C4 127.29(13) . . ?
C2 N1 C4 120.93(13) . . ?
C1' N1' C2' 110.13(12) . . ?
C1' N1' C4' 128.21(12) . . ?
C2' N1' C4' 120.41(12) . . ?
C1 N2 C3 110.88(13) . . ?
C1 N2 C16 124.00(13) . . ?
C3 N2 C16 125.09(13) . . ?
C1' N2' C3' 111.14(13) . . ?
C1' N2' C16' 124.84(13) . . ?
C3' N2' C16' 124.01(13) . . ?
N1 C1 N2 104.32(13) . . ?
N1 C1 As1 135.98(12) . . ?
N2 C1 As1 119.18(11) . . ?
N2' C1' N1' 104.34(12) . . ?
N2' C1' As1' 119.86(11) . . ?
N1' C1' As1' 135.50(11) . . ?
C3 C2 N1 107.16(14) . . ?
C3' C2' N1' 107.53(13) . . ?
C2 C3 N2 107.23(14) . . ?
C2' C3' N2' 106.85(13) . . ?
C5 C4 C9 122.63(14) . . ?
C5 C4 N1 119.16(14) . . ?
C9 C4 N1 117.92(14) . . ?
C5' C4' C9' 122.64(14) . . ?
C5' C4' N1' 118.95(14) . . ?
C9' C4' N1' 117.96(14) . . ?
C6 C5 C4 117.41(15) . . ?
C6 C5 C10 120.21(15) . . ?
C4 C5 C10 122.36(15) . . ?
C6' C5' C4' 117.68(15) . . ?
C6' C5' C10' 119.34(14) . . ?
C4' C5' C10' 122.98(14) . . ?
C7 C6 C5 121.14(15) . . ?
C7' C6' C5' 120.93(16) . . ?
C8 C7 C6 120.13(15) . . ?
C6' C7' C8' 120.39(15) . . ?
C7 C8 C9 121.29(15) . . ?
C7' C8' C9' 121.18(16) . . ?
C8 C9 C4 117.39(15) . . ?
C8 C9 C13 120.07(14) . . ?
C4 C9 C13 122.46(14) . . ?
C8' C9' C4' 117.17(15) . . ?
C8' C9' C13' 120.42(15) . . ?
C4' C9' C13' 122.23(14) . . ?
C5 C10 C11 112.18(15) . . ?
C5 C10 C12 110.65(15) . . ?
C11 C10 C12 109.58(16) . . ?
C5' C10' C11' 112.01(13) . . ?
C5' C10' C12' 111.36(14) . . ?
C11' C10' C12' 108.97(14) . . ?
C9 C13 C14 111.60(15) . . ?
C9 C13 C15 110.34(15) . . ?
C14 C13 C15 111.21(16) . . ?
C9' C13' C14' 113.51(14) . . ?
C9' C13' C15' 109.84(14) . . ?
C14' C13' C15' 111.12(16) . . ?
C21 C16 C17 123.18(15) . . ?
C21 C16 N2 118.06(14) . . ?
C17 C16 N2 118.75(14) . . ?
C17' C16' C21' 123.18(15) . . ?
C17' C16' N2' 118.74(14) . . ?
C21' C16' N2' 118.04(14) . . ?
C18 C17 C16 117.01(15) . . ?
C18 C17 C22 120.27(15) . . ?
C16 C17 C22 122.71(15) . . ?
C18' C17' C16' 117.05(16) . . ?
C18' C17' C22' 120.05(16) . . ?
C16' C17' C22' 122.87(15) . . ?
C19 C18 C17 121.36(16) . . ?
C19' C18' C17' 121.08(16) . . ?
C18 C19 C20 120.11(16) . . ?
C18' C19' C20' 120.53(16) . . ?
C19 C20 C21 120.97(16) . . ?
C19' C20' C21' 120.84(16) . . ?
C20 C21 C16 117.36(15) . . ?
C20 C21 C25 120.68(15) . . ?
C16 C21 C25 121.95(15) . . ?
C20' C21' C16' 117.27(16) . . ?
C20' C21' C25' 120.70(15) . . ?
C16' C21' C25' 122.02(14) . . ?
C17 C22 C23 111.83(15) . . ?
C17 C22 C24 111.18(14) . . ?
C23 C22 C24 110.27(15) . . ?
C17' C22' C23' 111.30(17) . . ?
C17' C22' C24' 112.15(15) . . ?
C23' C22' C24' 109.59(17) . . ?
C21 C25 C27 111.97(15) . . ?
C21 C25 C26 109.92(15) . . ?
C27 C25 C26 110.96(16) . . ?
C21' C25' C27' 111.31(15) . . ?
C21' C25' C26' 110.76(15) . . ?
C27' C25' C26' 111.10(15) . . ?

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
C2 N1 C1 N2 0.84(16) . . . . ?
C4 N1 C1 N2 167.41(14) . . . . ?
C2 N1 C1 As1 -170.35(13) . . . . ?
C4 N1 C1 As1 -3.8(2) . . . . ?
C3 N2 C1 N1 -0.79(17) . . . . ?
C16 N2 C1 N1 177.21(13) . . . . ?
C3 N2 C1 As1 172.20(11) . . . . ?
C16 N2 C1 As1 -9.80(19) . . . . ?
C3' N2' C1' N1' -1.08(17) . . . . ?
C16' N2' C1' N1' 177.93(14) . . . . ?
C3' N2' C1' As1' -175.72(11) . . . . ?
C16' N2' C1' As1' 3.3(2) . . . . ?
C2' N1' C1' N2' 1.03(17) . . . . ?
C4' N1' C1' N2' -166.03(14) . . . . ?
C2' N1' C1' As1' 174.39(13) . . . . ?
C4' N1' C1' As1' 7.3(3) . . . . ?
C1 N1 C2 C3 -0.59(18) . . . . ?
C4 N1 C2 C3 -168.15(14) . . . . ?
C1' N1' C2' C3' -0.63(18) . . . . ?
C4' N1' C2' C3' 167.61(14) . . . . ?
N1 C2 C3 N2 0.08(19) . . . . ?
C1 N2 C3 C2 0.46(19) . . . . ?
C16 N2 C3 C2 -177.52(14) . . . . ?
N1' C2' C3' N2' -0.06(18) . . . . ?
C1' N2' C3' C2' 0.73(19) . . . . ?
C16' N2' C3' C2' -178.29(14) . . . . ?
C1 N1 C4 C5 113.80(17) . . . . ?
C2 N1 C4 C5 -80.89(19) . . . . ?
C1 N1 C4 C9 -72.1(2) . . . . ?
C2 N1 C4 C9 93.21(18) . . . . ?
C1' N1' C4' C5' -120.24(17) . . . . ?
C2' N1' C4' C5' 73.87(19) . . . . ?
C1' N1' C4' C9' 67.2(2) . . . . ?
C2' N1' C4' C9' -98.65(17) . . . . ?
C9 C4 C5 C6 0.8(2) . . . . ?
N1 C4 C5 C6 174.64(13) . . . . ?
C9 C4 C5 C10 -177.47(14) . . . . ?
N1 C4 C5 C10 -3.7(2) . . . . ?
C9' C4' C5' C6' -0.5(2) . . . . ?
N1' C4' C5' C6' -172.63(13) . . . . ?
C9' C4' C5' C10' 178.81(14) . . . . ?
N1' C4' C5' C10' 6.7(2) . . . . ?
C4 C5 C6 C7 0.3(2) . . . . ?
C10 C5 C6 C7 178.68(15) . . . . ?
C4' C5' C6' C7' -0.6(2) . . . . ?
C10' C5' C6' C7' -179.94(15) . . . . ?
C5 C6 C7 C8 -0.9(3) . . . . ?
C5' C6' C7' C8' 0.6(3) . . . . ?
C6 C7 C8 C9 0.4(3) . . . . ?
C6' C7' C8' C9' 0.5(3) . . . . ?
C7 C8 C9 C4 0.7(2) . . . . ?
C7 C8 C9 C13 -176.08(15) . . . . ?
C5 C4 C9 C8 -1.3(2) . . . . ?
N1 C4 C9 C8 -175.23(13) . . . . ?
C5 C4 C9 C13 175.37(14) . . . . ?
N1 C4 C9 C13 1.5(2) . . . . ?
C7' C8' C9' C4' -1.5(2) . . . . ?
C7' C8' C9' C13' 173.78(16) . . . . ?
C5' C4' C9' C8' 1.5(2) . . . . ?
N1' C4' C9' C8' 173.75(13) . . . . ?
C5' C4' C9' C13' -173.68(14) . . . . ?
N1' C4' C9' C13' -1.5(2) . . . . ?
C6 C5 C10 C11 43.8(2) . . . . ?
C4 C5 C10 C11 -137.92(17) . . . . ?
C6 C5 C10 C12 -78.9(2) . . . . ?
C4 C5 C10 C12 99.37(19) . . . . ?
C6' C5' C10' C11' -47.32(19) . . . . ?
C4' C5' C10' C11' 133.39(15) . . . . ?
C6' C5' C10' C12' 75.00(19) . . . . ?
C4' C5' C10' C12' -104.29(17) . . . . ?
C8 C9 C13 C14 -54.2(2) . . . . ?
C4 C9 C13 C14 129.17(17) . . . . ?
C8 C9 C13 C15 70.0(2) . . . . ?
C4 C9 C13 C15 -106.65(19) . . . . ?
C8' C9' C13' C14' 46.3(2) . . . . ?
C4' C9' C13' C14' -138.63(16) . . . . ?
C8' C9' C13' C15' -78.8(2) . . . . ?
C4' C9' C13' C15' 96.30(19) . . . . ?
C1 N2 C16 C21 -89.88(18) . . . . ?
C3 N2 C16 C21 87.83(19) . . . . ?
C1 N2 C16 C17 88.98(18) . . . . ?
C3 N2 C16 C17 -93.30(19) . . . . ?
C1' N2' C16' C17' -89.29(19) . . . . ?
C3' N2' C16' C17' 89.60(19) . . . . ?
C1' N2' C16' C21' 92.98(18) . . . . ?
C3' N2' C16' C21' -88.12(19) . . . . ?
C21 C16 C17 C18 0.7(2) . . . . ?
N2 C16 C17 C18 -178.14(14) . . . . ?
C21 C16 C17 C22 -178.60(15) . . . . ?
N2 C16 C17 C22 2.6(2) . . . . ?
C21' C16' C17' C18' 1.6(2) . . . . ?
N2' C16' C17' C18' -175.97(14) . . . . ?
C21' C16' C17' C22' -176.46(15) . . . . ?
N2' C16' C17' C22' 5.9(2) . . . . ?
C16 C17 C18 C19 -0.1(2) . . . . ?
C22 C17 C18 C19 179.15(15) . . . . ?
C16' C17' C18' C19' 0.2(2) . . . . ?
C22' C17' C18' C19' 178.38(16) . . . . ?
C17 C18 C19 C20 -0.7(3) . . . . ?
C17' C18' C19' C20' -1.4(3) . . . . ?
C18 C19 C20 C21 1.0(3) . . . . ?
C18' C19' C20' C21' 0.7(3) . . . . ?
C19 C20 C21 C16 -0.5(2) . . . . ?
C19 C20 C21 C25 -179.55(16) . . . . ?
C17 C16 C21 C20 -0.4(2) . . . . ?
N2 C16 C21 C20 178.45(14) . . . . ?
C17 C16 C21 C25 178.70(15) . . . . ?
N2 C16 C21 C25 -2.5(2) . . . . ?
C19' C20' C21' C16' 1.1(2) . . . . ?
C19' C20' C21' C25' -178.59(15) . . . . ?
C17' C16' C21' C20' -2.3(2) . . . . ?
N2' C16' C21' C20' 175.35(14) . . . . ?
C17' C16' C21' C25' 177.38(15) . . . . ?
N2' C16' C21' C25' -5.0(2) . . . . ?
C18 C17 C22 C23 56.3(2) . . . . ?
C16 C17 C22 C23 -124.42(18) . . . . ?
C18 C17 C22 C24 -67.4(2) . . . . ?
C16 C17 C22 C24 111.85(18) . . . . ?
C18' C17' C22' C23' -62.7(2) . . . . ?
C16' C17' C22' C23' 115.30(18) . . . . ?
C18' C17' C22' C24' 60.4(2) . . . . ?
C16' C17' C22' C24' -121.52(19) . . . . ?
C20 C21 C25 C27 -52.5(2) . . . . ?
C16 C21 C25 C27 128.49(17) . . . . ?
C20 C21 C25 C26 71.3(2) . . . . ?
C16 C21 C25 C26 -107.69(18) . . . . ?
C20' C21' C25' C27' 49.5(2) . . . . ?
C16' C21' C25' C27' -130.09(16) . . . . ?
C20' C21' C25' C26' -74.6(2) . . . . ?
C16' C21' C25' C26' 105.77(18) . . . . ?

_refine_diff_density_max         0.303
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.055

_shelxl_version_number           2013-4


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

data_ad010db
_database_code_depnum_ccdc_archive 'CCDC 1534686'
_audit_update_record             
;
2017-02-24 deposited with the CCDC.
2017-04-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H33 As N2 Si'
_chemical_formula_sum            'C24 H33 As N2 Si'
_chemical_formula_weight         452.53

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As -0.9300 1.0051 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.0082(3)
_cell_length_b                   9.1958(2)
_cell_length_c                   28.5266(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.759(2)
_cell_angle_gamma                90
_cell_volume                     4961.16(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    22171
_cell_measurement_theta_min      4.6610
_cell_measurement_theta_max      75.3630

_exptl_crystal_description       irregular
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.384
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.796
_exptl_absorpt_correction_T_min  0.75644
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur, Atlas, Nova'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3543
_diffrn_reflns_number            51994
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.114
_diffrn_reflns_theta_max         76.128
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10317
_reflns_number_gt                9212
_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       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    
;
 SHELXS-2016 (G. M. Sheldrick, Acta Cryst., 2008, A64, 112--122)
;
_computing_structure_refinement  
;
 SHELXL-2016 (G. M. Sheldrick, Acta Cryst. (2008), A64, 112-122)'
;
_computing_molecular_graphics    ?
_computing_publication_material  
;
 WinGX v2014.1 (L. J. Farrugia, J. Appl. Cryst., 2012, 45, 849-854.)
;


_refine_special_details          
;
 All H atoms were placed in idealised positions and refined using a riding
 model, with a common U restrained to be 1.2 (1.5 for methyl groups) times
 the equivalent isotropic displacement parameter of the parent atom.
 Not-disordered methyl groups were treated as a rigid bodies and allowed to 
 rotate about the E-CH3 bond.

 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+3.1585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10317
_refine_ls_number_parameters     523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0956
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
C1 C 0.55664(11) 0.4173(3) 0.23533(7) 0.0368(4) Uani 1 1 d . . . . .
C2 C 0.54123(14) 0.4581(4) 0.15651(9) 0.0585(8) Uani 1 1 d . . . . .
H2 H 0.551408 0.471908 0.124886 0.070 Uiso 1 1 calc R U . . .
C3 C 0.47759(14) 0.4652(4) 0.17247(9) 0.0627(8) Uani 1 1 d . . . . .
H3 H 0.434087 0.484703 0.154149 0.075 Uiso 1 1 calc R U . . .
C4 C 0.62377(14) 0.3886(4) 0.40519(9) 0.0670(9) Uani 1 1 d . . . . .
H4A H 0.651401 0.477552 0.402306 0.100 Uiso 1 1 calc R U . . .
H4B H 0.653926 0.303616 0.401736 0.100 Uiso 1 1 calc R U . . .
H4C H 0.605779 0.386178 0.436198 0.100 Uiso 1 1 calc R U . . .
C5 C 0.49570(15) 0.2165(3) 0.36694(9) 0.0536(6) Uani 1 1 d . . . . .
H5A H 0.483362 0.213466 0.399468 0.080 Uiso 1 1 calc R U . . .
H5B H 0.524312 0.131102 0.360912 0.080 Uiso 1 1 calc R U . . .
H5C H 0.452371 0.216260 0.345201 0.080 Uiso 1 1 calc R U . . .
C6 C 0.49136(15) 0.5461(3) 0.36958(11) 0.0573(7) Uani 1 1 d . . . . .
H6A H 0.446808 0.541585 0.349118 0.086 Uiso 1 1 calc R U . . .
H6B H 0.516534 0.635815 0.363140 0.086 Uiso 1 1 calc R U . . .
H6C H 0.481384 0.545139 0.402619 0.086 Uiso 1 1 calc R U . . .
C11 C 0.66506(12) 0.4111(3) 0.19264(7) 0.0368(5) Uani 1 1 d . . . . .
C12 C 0.70663(11) 0.5357(2) 0.19885(7) 0.0346(4) Uani 1 1 d . . . . .
C13 C 0.77895(12) 0.5209(3) 0.19598(7) 0.0392(5) Uani 1 1 d . . . . .
H13 H 0.808751 0.603683 0.200358 0.047 Uiso 1 1 calc R U . . .
C14 C 0.80819(13) 0.3863(3) 0.18680(8) 0.0461(6) Uani 1 1 d . . . . .
C15 C 0.76401(15) 0.2655(3) 0.18046(8) 0.0493(6) Uani 1 1 d . . . . .
H15 H 0.783854 0.173782 0.173918 0.059 Uiso 1 1 calc R U . . .
C16 C 0.69219(14) 0.2757(3) 0.18345(8) 0.0439(5) Uani 1 1 d . . . . .
C17 C 0.67402(13) 0.6798(3) 0.20897(8) 0.0424(5) Uani 1 1 d . . . . .
H17A H 0.710494 0.755442 0.210864 0.064 Uiso 1 1 calc R U . . .
H17B H 0.653209 0.674336 0.238991 0.064 Uiso 1 1 calc R U . . .
H17C H 0.637079 0.703481 0.183648 0.064 Uiso 1 1 calc R U . . .
C18 C 0.88676(16) 0.3719(4) 0.18412(12) 0.0703(9) Uani 1 1 d . . . . .
H18A H 0.902038 0.273722 0.193829 0.105 Uiso 1 1 calc R U . . .
H18B H 0.911833 0.443413 0.205103 0.105 Uiso 1 1 calc R U . . .
H18C H 0.897430 0.389278 0.151686 0.105 Uiso 1 1 calc R U . . .
C19 C 0.64454(18) 0.1433(3) 0.17780(11) 0.0639(8) Uani 1 1 d . . . . .
H19A H 0.615727 0.137820 0.204378 0.096 Uiso 1 1 calc R U . . .
H19B H 0.673535 0.055375 0.177065 0.096 Uiso 1 1 calc R U . . .
H19C H 0.613544 0.151160 0.148316 0.096 Uiso 1 1 calc R U . . .
C21 C 0.42667(11) 0.4304(3) 0.24718(8) 0.0425(5) Uani 1 1 d . . . . .
C22 C 0.39470(13) 0.5596(3) 0.25981(11) 0.0548(7) Uani 1 1 d . . . . .
C23 C 0.33164(13) 0.5498(3) 0.28000(12) 0.0591(7) Uani 1 1 d . . . . .
H23 H 0.308988 0.636415 0.288677 0.071 Uiso 1 1 calc R U . . .
C24 C 0.30079(12) 0.4167(3) 0.28784(10) 0.0490(6) Uani 1 1 d . . . . .
C25 C 0.33497(12) 0.2908(3) 0.27572(8) 0.0443(5) Uani 1 1 d . . . . .
H25 H 0.314455 0.199350 0.281752 0.053 Uiso 1 1 calc R U . . .
C26 C 0.39814(12) 0.2939(3) 0.25507(8) 0.0415(5) Uani 1 1 d . . . . .
C27 C 0.42854(17) 0.7052(4) 0.25147(18) 0.0866(13) Uani 1 1 d . . . . .
H27A H 0.400570 0.782996 0.264010 0.130 Uiso 1 1 calc R U . . .
H27B H 0.430291 0.719858 0.217575 0.130 Uiso 1 1 calc R U . . .
H27C H 0.476661 0.707036 0.267419 0.130 Uiso 1 1 calc R U . . .
C28 C 0.23109(13) 0.4089(4) 0.30872(12) 0.0651(8) Uani 1 1 d . . . . .
H28A H 0.226708 0.492543 0.329520 0.098 Uiso 1 1 calc R U . . .
H28B H 0.228960 0.318795 0.326858 0.098 Uiso 1 1 calc R U . . .
H28C H 0.192308 0.410338 0.283347 0.098 Uiso 1 1 calc R U . . .
C29 C 0.43421(15) 0.1573(3) 0.24092(11) 0.0580(7) Uani 1 1 d . . . . .
H29A H 0.408726 0.072279 0.251182 0.087 Uiso 1 1 calc R U . . .
H29B H 0.482986 0.155702 0.255770 0.087 Uiso 1 1 calc R U . . .
H29C H 0.434418 0.155046 0.206584 0.087 Uiso 1 1 calc R U . . .
N1 N 0.58979(10) 0.4265(2) 0.19500(6) 0.0418(4) Uani 1 1 d . . . . .
N2 N 0.48648(10) 0.4389(3) 0.22073(7) 0.0466(5) Uani 1 1 d . . . . .
SI1 Si 0.54737(3) 0.38564(7) 0.35785(2) 0.03528(13) Uani 1 1 d . . . . .
AS1 As 0.61333(2) 0.38789(3) 0.29356(2) 0.03292(7) Uani 1 1 d . . . . .
C1' C 0.16749(10) 0.2433(2) 0.46786(7) 0.0310(4) Uani 1 1 d . . . . .
C2' C 0.13177(13) 0.4429(3) 0.50586(10) 0.0484(6) Uani 1 1 d . . . . .
H2' H 0.102132 0.516106 0.516780 0.058 Uiso 1 1 calc R U . . .
C3' C 0.20193(13) 0.4299(3) 0.51661(10) 0.0487(6) Uani 1 1 d . . . . .
H3' H 0.231254 0.492831 0.536446 0.058 Uiso 1 1 calc R U . . .
C4' C 0.21551(13) -0.1852(3) 0.37330(10) 0.0523(6) Uani 1 1 d . . . . .
H4'1 H 0.202417 -0.133001 0.343770 0.078 Uiso 1 1 calc R U . . .
H4'2 H 0.173479 -0.231822 0.383839 0.078 Uiso 1 1 calc R U . . .
H4'3 H 0.250900 -0.259561 0.368214 0.078 Uiso 1 1 calc R U . . .
C5' C 0.33002(13) 0.0385(3) 0.39583(10) 0.0510(6) Uani 1 1 d . . . . .
H5'1 H 0.356484 0.094663 0.420930 0.077 Uiso 1 1 calc R U . . .
H5'2 H 0.312676 0.103855 0.370096 0.077 Uiso 1 1 calc R U . . .
H5'3 H 0.361088 -0.035023 0.383953 0.077 Uiso 1 1 calc R U . . .
C6' C 0.28797(14) -0.1676(3) 0.47118(9) 0.0486(6) Uani 1 1 d . . . . .
H6'1 H 0.323637 -0.235250 0.461500 0.073 Uiso 1 1 calc R U . . .
H6'2 H 0.248934 -0.222691 0.482543 0.073 Uiso 1 1 calc R U . . .
H6'3 H 0.309381 -0.104831 0.496468 0.073 Uiso 1 1 calc R U . . .
C11' C 0.03860(10) 0.3040(2) 0.45807(7) 0.0317(4) Uani 1 1 d . . . . .
C12' C 0.01357(11) 0.3620(2) 0.41446(7) 0.0338(4) Uani 1 1 d . . . . .
C13' C -0.05788(11) 0.3408(2) 0.39928(7) 0.0341(4) Uani 1 1 d . . . . .
H13' H -0.076296 0.379131 0.369642 0.041 Uiso 1 1 calc R U . . .
C14' C -0.10299(11) 0.2652(2) 0.42624(7) 0.0325(4) Uani 1 1 d . . . . .
C15' C -0.07537(11) 0.2091(2) 0.46944(7) 0.0335(4) Uani 1 1 d . . . . .
H15' H -0.105558 0.156362 0.487915 0.040 Uiso 1 1 calc R U . . .
C16' C -0.00467(11) 0.2278(2) 0.48640(7) 0.0333(4) Uani 1 1 d . . . . .
C17' C 0.06110(13) 0.4450(3) 0.38496(9) 0.0484(6) Uani 1 1 d . . . . .
H17D H 0.080493 0.529860 0.402599 0.073 Uiso 1 1 calc R U . . .
H17E H 0.033901 0.477333 0.355823 0.073 Uiso 1 1 calc R U . . .
H17F H 0.099885 0.382011 0.377243 0.073 Uiso 1 1 calc R U . . .
C18' C -0.18024(11) 0.2478(3) 0.40949(8) 0.0407(5) Uani 1 1 d . . . . .
H18D H -0.187283 0.156909 0.391691 0.061 Uiso 1 1 calc R U . . .
H18E H -0.195865 0.329936 0.389179 0.061 Uiso 1 1 calc R U . . .
H18F H -0.207823 0.245120 0.436720 0.061 Uiso 1 1 calc R U . . .
C19' C 0.02356(13) 0.1709(3) 0.53397(8) 0.0429(5) Uani 1 1 d . . . . .
H19D H 0.065942 0.112378 0.530914 0.064 Uiso 1 1 calc R U . . .
H19E H -0.012481 0.110506 0.546732 0.064 Uiso 1 1 calc R U . . .
H19F H 0.035635 0.252700 0.555294 0.064 Uiso 1 1 calc R U . . .
C21' C 0.29651(11) 0.2632(2) 0.49943(7) 0.0362(4) Uani 1 1 d . . . . .
C22' C 0.34429(13) 0.3341(3) 0.47349(9) 0.0473(5) Uani 1 1 d . . . . .
C23' C 0.41579(14) 0.3048(4) 0.48438(12) 0.0623(8) Uani 1 1 d . . . . .
H23' H 0.449245 0.354238 0.467558 0.075 Uiso 1 1 calc R U . . .
C24' C 0.43956(14) 0.2073(4) 0.51848(12) 0.0662(9) Uani 1 1 d . . . . .
C25' C 0.39089(16) 0.1368(3) 0.54296(10) 0.0627(8) Uani 1 1 d . . . . .
H25' H 0.407117 0.067016 0.566119 0.075 Uiso 1 1 calc R U . . .
C26' C 0.31760(13) 0.1647(3) 0.53482(8) 0.0452(5) Uani 1 1 d . . . . .
C27' C 0.31973(19) 0.4362(4) 0.43417(12) 0.0695(8) Uani 1 1 d . . . . .
H27D H 0.285722 0.386307 0.411573 0.104 Uiso 1 1 calc R U . . .
H27E H 0.360380 0.468066 0.418214 0.104 Uiso 1 1 calc R U . . .
H27F H 0.297054 0.521016 0.447044 0.104 Uiso 1 1 calc R U . . .
C28' C 0.51806(17) 0.1759(5) 0.52944(17) 0.1066(18) Uani 1 1 d . . . . .
H28D H 0.536538 0.133300 0.501668 0.160 Uiso 1 1 calc R U . . .
H28E H 0.525001 0.107504 0.555846 0.160 Uiso 1 1 calc R U . . .
H28F H 0.543226 0.266681 0.537875 0.160 Uiso 1 1 calc R U . . .
C29' C 0.26429(19) 0.0934(3) 0.56236(10) 0.0631(8) Uani 1 1 d . . . . .
H29D H 0.242018 0.166875 0.580894 0.095 Uiso 1 1 calc R U . . .
H29E H 0.287804 0.020527 0.583573 0.095 Uiso 1 1 calc R U . . .
H29F H 0.228108 0.045983 0.540677 0.095 Uiso 1 1 calc R U . . .
N1' N 0.11111(9) 0.3299(2) 0.47601(6) 0.0343(4) Uani 1 1 d . . . . .
N2' N 0.22374(9) 0.3079(2) 0.49347(6) 0.0353(4) Uani 1 1 d . . . . .
SI1' Si 0.25348(3) -0.05308(6) 0.41965(2) 0.03274(12) Uani 1 1 d . . . . .
AS1' As 0.15117(2) 0.07878(3) 0.42801(2) 0.03571(7) Uani 1 1 d . . . . .


_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
C1 N1 1.369(3) . ?
C1 N2 1.371(3) . ?
C1 AS1 1.906(2) . ?
C2 C3 1.336(4) . ?
C2 N1 1.392(3) . ?
C3 N2 1.391(3) . ?
C4 SI1 1.882(2) . ?
C5 SI1 1.872(3) . ?
C6 SI1 1.869(3) . ?
C11 C16 1.383(3) . ?
C11 C12 1.393(3) . ?
C11 N1 1.446(3) . ?
C12 C13 1.392(3) . ?
C12 C17 1.503(3) . ?
C13 C14 1.392(4) . ?
C14 C15 1.394(4) . ?
C14 C18 1.509(4) . ?
C15 C16 1.380(4) . ?
C16 C19 1.516(4) . ?
C21 C26 1.395(3) . ?
C21 C22 1.398(4) . ?
C21 N2 1.428(3) . ?
C22 C23 1.384(4) . ?
C22 C27 1.515(4) . ?
C23 C24 1.385(4) . ?
C24 C25 1.388(4) . ?
C24 C28 1.508(4) . ?
C25 C26 1.390(3) . ?
C26 C29 1.505(4) . ?
SI1 AS1 2.3234(6) . ?
C1' N2' 1.368(2) . ?
C1' N1' 1.373(3) . ?
C1' AS1' 1.899(2) . ?
C2' C3' 1.343(3) . ?
C2' N1' 1.376(3) . ?
C3' N2' 1.386(3) . ?
C4' SI1' 1.885(2) . ?
C5' SI1' 1.867(3) . ?
C6' SI1' 1.873(3) . ?
C11' C12' 1.393(3) . ?
C11' C16' 1.398(3) . ?
C11' N1' 1.441(2) . ?
C12' C13' 1.397(3) . ?
C12' C17' 1.503(3) . ?
C13' C14' 1.394(3) . ?
C14' C15' 1.390(3) . ?
C14' C18' 1.506(3) . ?
C15' C16' 1.393(3) . ?
C16' C19' 1.502(3) . ?
C21' C26' 1.386(3) . ?
C21' C22' 1.390(3) . ?
C21' N2' 1.437(3) . ?
C22' C23' 1.390(4) . ?
C22' C27' 1.501(4) . ?
C23' C24' 1.366(5) . ?
C24' C25' 1.376(5) . ?
C24' C28' 1.521(4) . ?
C25' C26' 1.413(4) . ?
C26' C29' 1.495(4) . ?
SI1' AS1' 2.3243(6) . ?

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
N1 C1 N2 104.56(18) . . ?
N1 C1 AS1 118.26(15) . . ?
N2 C1 AS1 137.12(17) . . ?
C3 C2 N1 107.0(2) . . ?
C2 C3 N2 107.7(2) . . ?
C16 C11 C12 123.2(2) . . ?
C16 C11 N1 119.1(2) . . ?
C12 C11 N1 117.7(2) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C17 121.8(2) . . ?
C11 C12 C17 120.7(2) . . ?
C12 C13 C14 120.9(2) . . ?
C13 C14 C15 119.1(2) . . ?
C13 C14 C18 120.2(3) . . ?
C15 C14 C18 120.7(3) . . ?
C16 C15 C14 121.7(2) . . ?
C15 C16 C11 117.6(2) . . ?
C15 C16 C19 121.6(3) . . ?
C11 C16 C19 120.9(2) . . ?
C26 C21 C22 122.5(2) . . ?
C26 C21 N2 118.5(2) . . ?
C22 C21 N2 118.6(2) . . ?
C23 C22 C21 118.0(2) . . ?
C23 C22 C27 121.5(3) . . ?
C21 C22 C27 120.6(3) . . ?
C22 C23 C24 121.5(3) . . ?
C23 C24 C25 118.7(2) . . ?
C23 C24 C28 120.6(3) . . ?
C25 C24 C28 120.7(3) . . ?
C24 C25 C26 122.3(2) . . ?
C25 C26 C21 116.9(2) . . ?
C25 C26 C29 122.2(2) . . ?
C21 C26 C29 120.8(2) . . ?
C1 N1 C2 110.6(2) . . ?
C1 N1 C11 125.03(17) . . ?
C2 N1 C11 124.4(2) . . ?
C1 N2 C3 110.1(2) . . ?
C1 N2 C21 129.27(19) . . ?
C3 N2 C21 120.55(19) . . ?
C6 SI1 C5 108.38(13) . . ?
C6 SI1 C4 105.82(15) . . ?
C5 SI1 C4 106.89(15) . . ?
C6 SI1 AS1 119.76(10) . . ?
C5 SI1 AS1 116.68(9) . . ?
C4 SI1 AS1 97.33(9) . . ?
C1 AS1 SI1 112.73(7) . . ?
N2' C1' N1' 103.84(17) . . ?
N2' C1' AS1' 137.49(16) . . ?
N1' C1' AS1' 118.67(14) . . ?
C3' C2' N1' 106.8(2) . . ?
C2' C3' N2' 107.5(2) . . ?
C12' C11' C16' 122.70(18) . . ?
C12' C11' N1' 118.87(19) . . ?
C16' C11' N1' 118.35(18) . . ?
C11' C12' C13' 117.25(19) . . ?
C11' C12' C17' 121.59(19) . . ?
C13' C12' C17' 121.16(19) . . ?
C14' C13' C12' 122.10(19) . . ?
C15' C14' C13' 118.43(19) . . ?
C15' C14' C18' 120.74(19) . . ?
C13' C14' C18' 120.82(19) . . ?
C14' C15' C16' 121.8(2) . . ?
C15' C16' C11' 117.68(18) . . ?
C15' C16' C19' 121.0(2) . . ?
C11' C16' C19' 121.28(19) . . ?
C26' C21' C22' 122.5(2) . . ?
C26' C21' N2' 118.5(2) . . ?
C22' C21' N2' 118.4(2) . . ?
C21' C22' C23' 117.8(3) . . ?
C21' C22' C27' 121.4(2) . . ?
C23' C22' C27' 120.8(3) . . ?
C24' C23' C22' 122.2(3) . . ?
C23' C24' C25' 118.6(2) . . ?
C23' C24' C28' 121.2(4) . . ?
C25' C24' C28' 120.1(4) . . ?
C24' C25' C26' 122.2(3) . . ?
C21' C26' C25' 116.5(3) . . ?
C21' C26' C29' 120.5(2) . . ?
C25' C26' C29' 122.9(3) . . ?
C1' N1' C2' 111.32(17) . . ?
C1' N1' C11' 125.37(17) . . ?
C2' N1' C11' 123.23(18) . . ?
C1' N2' C3' 110.52(18) . . ?
C1' N2' C21' 129.09(18) . . ?
C3' N2' C21' 120.35(17) . . ?
C5' SI1' C6' 108.37(12) . . ?
C5' SI1' C4' 107.03(13) . . ?
C6' SI1' C4' 105.50(13) . . ?
C5' SI1' AS1' 119.52(9) . . ?
C6' SI1' AS1' 116.32(9) . . ?
C4' SI1' AS1' 98.21(8) . . ?
C1' AS1' SI1' 112.89(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 N2 0.3(4) . . . . ?
C16 C11 C12 C13 -0.6(3) . . . . ?
N1 C11 C12 C13 -179.23(18) . . . . ?
C16 C11 C12 C17 -179.72(19) . . . . ?
N1 C11 C12 C17 1.7(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C17 C12 C13 C14 179.68(19) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C14 C18 -179.6(2) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C18 C14 C15 C16 179.0(2) . . . . ?
C14 C15 C16 C11 0.5(3) . . . . ?
C14 C15 C16 C19 -178.4(2) . . . . ?
C12 C11 C16 C15 0.1(3) . . . . ?
N1 C11 C16 C15 178.66(19) . . . . ?
C12 C11 C16 C19 179.0(2) . . . . ?
N1 C11 C16 C19 -2.4(3) . . . . ?
C26 C21 C22 C23 -1.3(4) . . . . ?
N2 C21 C22 C23 171.8(2) . . . . ?
C26 C21 C22 C27 178.7(3) . . . . ?
N2 C21 C22 C27 -8.2(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C27 C22 C23 C24 -179.7(3) . . . . ?
C22 C23 C24 C25 1.0(4) . . . . ?
C22 C23 C24 C28 -178.4(3) . . . . ?
C23 C24 C25 C26 -1.5(4) . . . . ?
C28 C24 C25 C26 178.0(2) . . . . ?
C24 C25 C26 C21 0.5(3) . . . . ?
C24 C25 C26 C29 -178.5(2) . . . . ?
C22 C21 C26 C25 0.9(3) . . . . ?
N2 C21 C26 C25 -172.19(19) . . . . ?
C22 C21 C26 C29 180.0(2) . . . . ?
N2 C21 C26 C29 6.9(3) . . . . ?
N2 C1 N1 C2 1.9(3) . . . . ?
AS1 C1 N1 C2 -175.82(19) . . . . ?
N2 C1 N1 C11 179.8(2) . . . . ?
AS1 C1 N1 C11 2.1(3) . . . . ?
C3 C2 N1 C1 -1.4(4) . . . . ?
C3 C2 N1 C11 -179.4(3) . . . . ?
C16 C11 N1 C1 92.9(3) . . . . ?
C12 C11 N1 C1 -88.5(3) . . . . ?
C16 C11 N1 C2 -89.5(3) . . . . ?
C12 C11 N1 C2 89.2(3) . . . . ?
N1 C1 N2 C3 -1.7(3) . . . . ?
AS1 C1 N2 C3 175.3(2) . . . . ?
N1 C1 N2 C21 174.9(2) . . . . ?
AS1 C1 N2 C21 -8.1(4) . . . . ?
C2 C3 N2 C1 0.9(4) . . . . ?
C2 C3 N2 C21 -176.0(3) . . . . ?
C26 C21 N2 C1 -81.5(3) . . . . ?
C22 C21 N2 C1 105.1(3) . . . . ?
C26 C21 N2 C3 94.7(3) . . . . ?
C22 C21 N2 C3 -78.6(3) . . . . ?
N1' C2' C3' N2' -0.5(3) . . . . ?
C16' C11' C12' C13' -0.3(3) . . . . ?
N1' C11' C12' C13' -176.89(18) . . . . ?
C16' C11' C12' C17' 179.2(2) . . . . ?
N1' C11' C12' C17' 2.6(3) . . . . ?
C11' C12' C13' C14' 0.1(3) . . . . ?
C17' C12' C13' C14' -179.5(2) . . . . ?
C12' C13' C14' C15' -0.3(3) . . . . ?
C12' C13' C14' C18' 178.3(2) . . . . ?
C13' C14' C15' C16' 0.7(3) . . . . ?
C18' C14' C15' C16' -177.9(2) . . . . ?
C14' C15' C16' C11' -0.9(3) . . . . ?
C14' C15' C16' C19' 177.8(2) . . . . ?
C12' C11' C16' C15' 0.7(3) . . . . ?
N1' C11' C16' C15' 177.33(18) . . . . ?
C12' C11' C16' C19' -178.0(2) . . . . ?
N1' C11' C16' C19' -1.4(3) . . . . ?
C26' C21' C22' C23' -0.8(3) . . . . ?
N2' C21' C22' C23' 170.9(2) . . . . ?
C26' C21' C22' C27' 177.8(2) . . . . ?
N2' C21' C22' C27' -10.5(3) . . . . ?
C21' C22' C23' C24' 1.7(4) . . . . ?
C27' C22' C23' C24' -176.9(3) . . . . ?
C22' C23' C24' C25' -0.5(4) . . . . ?
C22' C23' C24' C28' 179.4(3) . . . . ?
C23' C24' C25' C26' -1.7(4) . . . . ?
C28' C24' C25' C26' 178.5(3) . . . . ?
C22' C21' C26' C25' -1.2(3) . . . . ?
N2' C21' C26' C25' -172.9(2) . . . . ?
C22' C21' C26' C29' 178.8(2) . . . . ?
N2' C21' C26' C29' 7.1(3) . . . . ?
C24' C25' C26' C21' 2.4(4) . . . . ?
C24' C25' C26' C29' -177.6(3) . . . . ?
N2' C1' N1' C2' -0.5(3) . . . . ?
AS1' C1' N1' C2' 179.37(17) . . . . ?
N2' C1' N1' C11' -177.46(19) . . . . ?
AS1' C1' N1' C11' 2.4(3) . . . . ?
C3' C2' N1' C1' 0.6(3) . . . . ?
C3' C2' N1' C11' 177.6(2) . . . . ?
C12' C11' N1' C1' -89.5(3) . . . . ?
C16' C11' N1' C1' 93.8(3) . . . . ?
C12' C11' N1' C2' 93.9(3) . . . . ?
C16' C11' N1' C2' -82.9(3) . . . . ?
N1' C1' N2' C3' 0.2(3) . . . . ?
AS1' C1' N2' C3' -179.6(2) . . . . ?
N1' C1' N2' C21' 178.2(2) . . . . ?
AS1' C1' N2' C21' -1.6(4) . . . . ?
C2' C3' N2' C1' 0.2(3) . . . . ?
C2' C3' N2' C21' -178.1(2) . . . . ?
C26' C21' N2' C1' -86.4(3) . . . . ?
C22' C21' N2' C1' 101.5(3) . . . . ?
C26' C21' N2' C3' 91.4(3) . . . . ?
C22' C21' N2' C3' -80.6(3) . . . . ?
N2' C1' AS1' SI1' 0.3(2) . . . . ?
N1' C1' AS1' SI1' -179.51(14) . . . . ?

_refine_diff_density_max         0.484
_refine_diff_density_min         -0.700
_refine_diff_density_rms         0.054


_chemical_properties_physical    
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Light-sensitive'
