# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_compound_3
_database_code_depnum_ccdc_archive 'CCDC 1828201'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H61 Cl N4 Zn'
_chemical_formula_sum            'C40 H61 Cl N4 Zn'
_chemical_formula_weight         698.74

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   11.83520(10)
_cell_length_b                   17.5939(2)
_cell_length_c                   18.3290(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3816.60(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8740
_cell_measurement_theta_min      4.4150
_cell_measurement_theta_max      73.3270

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.767
_shelx_estimated_absorpt_T_min   0.531
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.25025
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            15746
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         6.607
_diffrn_reflns_theta_max         69.999
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.964
_reflns_number_total             6952
_reflns_number_gt                6682
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.725
_reflns_Friedel_fraction_max     0.912
_reflns_Friedel_fraction_full    0.924

_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+0.3692P] 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_abs_structure_details 
;
 Flack x determined using 2690 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6952
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0370
_refine_ls_wR_factor_ref         0.0988
_refine_ls_wR_factor_gt          0.0960
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.004
_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
Zn1 Zn 0.86378(3) 0.01688(2) 0.07474(2) 0.01862(12) Uani 1 1 d . . . . .
Cl1 Cl 0.81703(10) 0.07381(8) -0.03118(8) 0.0298(12) Uani 0.94(3) 1 d . . P A 1
N1 N 0.9639(2) 0.08769(15) 0.13442(14) 0.0205(5) Uani 1 1 d . . . . .
N3 N 0.6149(2) -0.02478(15) 0.11868(13) 0.0213(5) Uani 1 1 d . . . . .
N4 N 0.7349(2) -0.07507(16) 0.19222(14) 0.0206(5) Uani 1 1 d . . . . .
N2 N 0.9900(2) -0.05908(15) 0.05463(13) 0.0201(5) Uani 1 1 d . . . . .
C7 C 0.8579(3) 0.19801(19) 0.18038(18) 0.0261(7) Uani 1 1 d . . . . .
C2 C 1.0494(3) 0.05822(18) 0.17172(17) 0.0222(6) Uani 1 1 d . . . . .
C4 C 1.0696(2) -0.06797(18) 0.10494(16) 0.0204(6) Uani 1 1 d . . . . .
C36 C 0.5694(3) 0.0232(2) 0.05878(17) 0.0255(6) Uani 1 1 d . . . . .
H36 H 0.629816 0.060459 0.045561 0.031 Uiso 1 1 calc R U . . .
C22 C 0.9489(3) -0.2223(2) -0.0738(2) 0.0313(7) Uani 1 1 d . . . . .
H22 H 0.910932 -0.269852 -0.075457 0.038 Uiso 1 1 calc R U . . .
C3 C 1.0895(3) -0.01697(19) 0.16266(16) 0.0226(6) Uani 1 1 d . . . . .
H3 H 1.136397 -0.035549 0.200783 0.027 Uiso 1 1 calc R U . . .
C31 C 0.6283(3) -0.10125(18) 0.21387(16) 0.0226(6) Uani 1 1 d . . . . .
C5 C 1.1438(3) -0.13780(18) 0.10264(18) 0.0257(6) Uani 1 1 d . . . . .
H5A H 1.096731 -0.183424 0.106765 0.039 Uiso 1 1 calc R U . . .
H5B H 1.197559 -0.136244 0.143284 0.039 Uiso 1 1 calc R U . . .
H5C H 1.185280 -0.139042 0.056375 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1097(3) -0.00254(19) -0.07208(18) 0.0275(7) Uani 1 1 d . . . . .
H24 H 1.061154 0.032106 -0.042248 0.033 Uiso 1 1 calc R U . . .
C19 C 1.0559(3) -0.08121(19) -0.07055(18) 0.0252(6) Uani 1 1 d . . . . .
C6 C 0.9444(3) 0.16865(18) 0.13636(17) 0.0228(6) Uani 1 1 d . . . . .
C18 C 0.9952(3) -0.10663(18) -0.00929(17) 0.0217(6) Uani 1 1 d . . . . .
C30 C 0.7277(2) -0.02839(17) 0.13377(16) 0.0196(6) Uani 1 1 d . . . . .
C11 C 1.0098(3) 0.21652(19) 0.09105(18) 0.0264(7) Uani 1 1 d . . . . .
C27 C 0.8655(3) -0.20411(19) 0.05071(19) 0.0297(7) Uani 1 1 d . . . . .
H27 H 0.883305 -0.172060 0.094271 0.036 Uiso 1 1 calc R U . . .
C23 C 0.9390(3) -0.17710(19) -0.01176(18) 0.0249(7) Uani 1 1 d . . . . .
C10 C 0.9867(3) 0.2947(2) 0.09270(19) 0.0307(7) Uani 1 1 d . . . . .
H10 H 1.030697 0.328111 0.063502 0.037 Uiso 1 1 calc R U . . .
C33 C 0.8439(3) -0.09255(19) 0.22871(17) 0.0236(6) Uani 1 1 d . . . . .
H33 H 0.905437 -0.075288 0.195156 0.028 Uiso 1 1 calc R U . . .
C1 C 1.1095(3) 0.1051(2) 0.2296(2) 0.0351(8) Uani 1 1 d . . . . .
H1A H 1.183142 0.121557 0.210911 0.053 Uiso 1 1 calc R U . . .
H1B H 1.120374 0.074205 0.273478 0.053 Uiso 1 1 calc R U . . .
H1C H 1.063699 0.149803 0.241568 0.053 Uiso 1 1 calc R U . . .
C21 C 1.0122(3) -0.1995(2) -0.13237(19) 0.0348(8) Uani 1 1 d . . . . .
H21 H 1.020156 -0.231869 -0.173556 0.042 Uiso 1 1 calc R U . . .
C35 C 0.8611(3) -0.1777(2) 0.24119(19) 0.0316(7) Uani 1 1 d . . . . .
H35A H 0.827404 -0.192332 0.287959 0.047 Uiso 1 1 calc R U . . .
H35B H 0.942183 -0.189167 0.241903 0.047 Uiso 1 1 calc R U . . .
H35C H 0.824881 -0.206277 0.201695 0.047 Uiso 1 1 calc R U . . .
C32 C 0.5539(3) -0.07020(19) 0.16643(18) 0.0238(6) Uani 1 1 d . . . . .
C15 C 1.1009(3) 0.1870(2) 0.0406(2) 0.0337(8) Uani 1 1 d . . . . .
H15 H 1.100073 0.130254 0.043005 0.040 Uiso 1 1 calc R U . . .
C40 C 0.4287(3) -0.0827(2) 0.1635(2) 0.0298(7) Uani 1 1 d . . . . .
H40A H 0.408826 -0.126739 0.193589 0.045 Uiso 1 1 calc R U . . .
H40B H 0.405702 -0.092004 0.112919 0.045 Uiso 1 1 calc R U . . .
H40C H 0.389801 -0.037490 0.182054 0.045 Uiso 1 1 calc R U . . .
C17 C 1.2190(4) 0.2144(3) 0.0638(3) 0.0513(11) Uani 1 1 d . . . . .
H17A H 1.220913 0.270050 0.063702 0.077 Uiso 1 1 calc R U . . .
H17B H 1.275474 0.194832 0.029512 0.077 Uiso 1 1 calc R U . . .
H17C H 1.235796 0.195630 0.112976 0.077 Uiso 1 1 calc R U . . .
C28 C 0.7404(3) -0.1924(2) 0.0320(3) 0.0421(9) Uani 1 1 d . . . . .
H28A H 0.727939 -0.139358 0.017697 0.063 Uiso 1 1 calc R U . . .
H28B H 0.694018 -0.204237 0.074839 0.063 Uiso 1 1 calc R U . . .
H28C H 0.719287 -0.225978 -0.008357 0.063 Uiso 1 1 calc R U . . .
C25 C 1.2280(3) -0.0020(2) -0.0387(2) 0.0423(10) Uani 1 1 d . . . . .
H25A H 1.224077 -0.019725 0.011888 0.063 Uiso 1 1 calc R U . . .
H25B H 1.258409 0.049762 -0.039908 0.063 Uiso 1 1 calc R U . . .
H25C H 1.277414 -0.035811 -0.066844 0.063 Uiso 1 1 calc R U . . .
C9 C 0.9015(3) 0.32439(19) 0.1358(2) 0.0321(8) Uani 1 1 d . . . . .
H9 H 0.886599 0.377453 0.135598 0.038 Uiso 1 1 calc R U . . .
C8 C 0.8386(3) 0.2767(2) 0.1789(2) 0.0315(8) Uani 1 1 d . . . . .
H8 H 0.780434 0.297427 0.208512 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6604(3) 0.1554(3) 0.2077(2) 0.0437(10) Uani 1 1 d . . . . .
H14A H 0.632362 0.205318 0.222950 0.066 Uiso 1 1 calc R U . . .
H14B H 0.616816 0.115477 0.232199 0.066 Uiso 1 1 calc R U . . .
H14C H 0.651979 0.150113 0.154724 0.066 Uiso 1 1 calc R U . . .
C13 C 0.8026(4) 0.1632(3) 0.3095(2) 0.0418(9) Uani 1 1 d . . . . .
H13A H 0.881451 0.153239 0.322680 0.063 Uiso 1 1 calc R U . . .
H13B H 0.752940 0.129838 0.337945 0.063 Uiso 1 1 calc R U . . .
H13C H 0.784193 0.216377 0.320178 0.063 Uiso 1 1 calc R U . . .
C39 C 0.6064(3) -0.1528(2) 0.27716(18) 0.0305(7) Uani 1 1 d . . . . .
H39A H 0.524727 -0.159355 0.283423 0.046 Uiso 1 1 calc R U . . .
H39B H 0.638607 -0.130551 0.321525 0.046 Uiso 1 1 calc R U . . .
H39C H 0.641440 -0.202380 0.267989 0.046 Uiso 1 1 calc R U . . .
C12 C 0.7856(3) 0.1479(2) 0.22828(19) 0.0300(7) Uani 1 1 d . . . . .
H12 H 0.808406 0.094031 0.218877 0.036 Uiso 1 1 calc R U . . .
C29 C 0.8871(4) -0.2874(2) 0.0714(2) 0.0432(9) Uani 1 1 d . . . . .
H29A H 0.864694 -0.320453 0.030860 0.065 Uiso 1 1 calc R U . . .
H29B H 0.842800 -0.300377 0.114837 0.065 Uiso 1 1 calc R U . . .
H29C H 0.967644 -0.294637 0.081753 0.065 Uiso 1 1 calc R U . . .
C34 C 0.8573(3) -0.0480(2) 0.29972(18) 0.0317(7) Uani 1 1 d . . . . .
H34A H 0.848293 0.006438 0.289881 0.048 Uiso 1 1 calc R U . . .
H34B H 0.932589 -0.057318 0.320133 0.048 Uiso 1 1 calc R U . . .
H34C H 0.799688 -0.064447 0.334697 0.048 Uiso 1 1 calc R U . . .
C20 C 1.0648(3) -0.1289(2) -0.13131(19) 0.0325(8) Uani 1 1 d . . . . .
H20 H 1.107453 -0.112815 -0.172423 0.039 Uiso 1 1 calc R U . . .
C26 C 1.1162(4) 0.0304(2) -0.14949(19) 0.0395(9) Uani 1 1 d . . . . .
H26A H 1.135687 0.084499 -0.146865 0.059 Uiso 1 1 calc R U . . .
H26B H 1.042838 0.024553 -0.173657 0.059 Uiso 1 1 calc R U . . .
H26C H 1.174189 0.003306 -0.177378 0.059 Uiso 1 1 calc R U . . .
C38 C 0.5449(3) -0.0238(3) -0.00941(18) 0.0358(8) Uani 1 1 d . . . . .
H38A H 0.615329 -0.046390 -0.027336 0.054 Uiso 1 1 calc R U . . .
H38B H 0.512746 0.009132 -0.047219 0.054 Uiso 1 1 calc R U . . .
H38C H 0.491051 -0.064179 0.002532 0.054 Uiso 1 1 calc R U . . .
C37 C 0.4657(3) 0.0695(2) 0.0826(2) 0.0335(8) Uani 1 1 d . . . . .
H37A H 0.398349 0.037153 0.080959 0.050 Uiso 1 1 calc R U . . .
H37B H 0.455658 0.112748 0.049520 0.050 Uiso 1 1 calc R U . . .
H37C H 0.477002 0.088129 0.132434 0.050 Uiso 1 1 calc R U . . .
C16 C 1.0780(4) 0.2105(3) -0.0381(2) 0.0499(11) Uani 1 1 d . . . . .
H16A H 1.002261 0.193534 -0.052371 0.075 Uiso 1 1 calc R U . . .
H16B H 1.134285 0.187075 -0.070186 0.075 Uiso 1 1 calc R U . . .
H16C H 1.082605 0.265933 -0.042259 0.075 Uiso 1 1 calc R U . . .
Cl1A Cl 0.810(9) 0.077(5) -0.022(7) 0.16(6) Uiso 0.06(3) 1 d . . P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 N2 2.038(3) . ?
Zn1 N1 2.038(3) . ?
Zn1 C30 2.097(3) . ?
Zn1 Cl1A 2.17(10) . ?
Zn1 Cl1 2.2537(11) . ?
N1 C2 1.327(4) . ?
N1 C6 1.443(4) . ?
N3 C30 1.365(4) . ?
N3 C32 1.388(4) . ?
N3 C36 1.486(4) . ?
N4 C30 1.353(4) . ?
N4 C31 1.400(4) . ?
N4 C33 1.486(4) . ?
N2 C4 1.328(4) . ?
N2 C18 1.441(4) . ?
C7 C8 1.403(5) . ?
C7 C6 1.402(5) . ?
C7 C12 1.510(5) . ?
C2 C3 1.415(4) . ?
C2 C1 1.520(4) . ?
C4 C3 1.407(5) . ?
C4 C5 1.511(4) . ?
C36 C38 1.526(5) . ?
C36 C37 1.536(5) . ?
C22 C21 1.370(5) . ?
C22 C23 1.392(5) . ?
C31 C32 1.353(5) . ?
C31 C39 1.496(4) . ?
C24 C19 1.524(5) . ?
C24 C25 1.528(5) . ?
C24 C26 1.535(5) . ?
C19 C20 1.398(5) . ?
C19 C18 1.406(5) . ?
C6 C11 1.414(5) . ?
C18 C23 1.408(5) . ?
C11 C10 1.403(5) . ?
C11 C15 1.511(5) . ?
C27 C23 1.514(5) . ?
C27 C28 1.534(5) . ?
C27 C29 1.536(5) . ?
C10 C9 1.384(5) . ?
C33 C34 1.528(4) . ?
C33 C35 1.530(5) . ?
C21 C20 1.390(6) . ?
C32 C40 1.499(4) . ?
C15 C16 1.525(6) . ?
C15 C17 1.538(6) . ?
C9 C8 1.372(5) . ?
C14 C12 1.535(5) . ?
C13 C12 1.527(5) . ?

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
N2 Zn1 N1 94.13(10) . . ?
N2 Zn1 C30 114.01(11) . . ?
N1 Zn1 C30 113.69(11) . . ?
N2 Zn1 Cl1A 113(4) . . ?
N1 Zn1 Cl1A 108(2) . . ?
C30 Zn1 Cl1A 112(3) . . ?
N2 Zn1 Cl1 108.40(8) . . ?
N1 Zn1 Cl1 109.48(8) . . ?
C30 Zn1 Cl1 115.14(9) . . ?
C2 N1 C6 119.7(3) . . ?
C2 N1 Zn1 118.8(2) . . ?
C6 N1 Zn1 121.6(2) . . ?
C30 N3 C32 110.8(3) . . ?
C30 N3 C36 122.1(3) . . ?
C32 N3 C36 127.2(3) . . ?
C30 N4 C31 111.6(2) . . ?
C30 N4 C33 122.4(3) . . ?
C31 N4 C33 125.9(3) . . ?
C4 N2 C18 117.8(3) . . ?
C4 N2 Zn1 118.2(2) . . ?
C18 N2 Zn1 124.0(2) . . ?
C8 C7 C6 118.1(3) . . ?
C8 C7 C12 119.7(3) . . ?
C6 C7 C12 122.2(3) . . ?
N1 C2 C3 124.1(3) . . ?
N1 C2 C1 120.3(3) . . ?
C3 C2 C1 115.6(3) . . ?
N2 C4 C3 124.5(3) . . ?
N2 C4 C5 119.3(3) . . ?
C3 C4 C5 116.2(3) . . ?
N3 C36 C38 111.5(3) . . ?
N3 C36 C37 112.4(3) . . ?
C38 C36 C37 111.6(3) . . ?
C21 C22 C23 121.3(3) . . ?
C4 C3 C2 128.9(3) . . ?
C32 C31 N4 105.7(3) . . ?
C32 C31 C39 129.1(3) . . ?
N4 C31 C39 125.2(3) . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 112.4(3) . . ?
C25 C24 C26 108.7(3) . . ?
C20 C19 C18 118.9(3) . . ?
C20 C19 C24 119.9(3) . . ?
C18 C19 C24 121.1(3) . . ?
C7 C6 C11 121.2(3) . . ?
C7 C6 N1 119.6(3) . . ?
C11 C6 N1 119.1(3) . . ?
C19 C18 C23 119.7(3) . . ?
C19 C18 N2 119.1(3) . . ?
C23 C18 N2 121.1(3) . . ?
N4 C30 N3 104.5(3) . . ?
N4 C30 Zn1 126.3(2) . . ?
N3 C30 Zn1 129.0(2) . . ?
C10 C11 C6 117.7(3) . . ?
C10 C11 C15 119.3(3) . . ?
C6 C11 C15 123.0(3) . . ?
C23 C27 C28 110.1(3) . . ?
C23 C27 C29 113.0(3) . . ?
C28 C27 C29 110.2(3) . . ?
C22 C23 C18 119.3(3) . . ?
C22 C23 C27 119.1(3) . . ?
C18 C23 C27 121.6(3) . . ?
C9 C10 C11 121.6(3) . . ?
N4 C33 C34 111.5(3) . . ?
N4 C33 C35 112.7(3) . . ?
C34 C33 C35 111.2(3) . . ?
C22 C21 C20 119.7(3) . . ?
C31 C32 N3 107.4(3) . . ?
C31 C32 C40 127.4(3) . . ?
N3 C32 C40 125.2(3) . . ?
C11 C15 C16 111.0(3) . . ?
C11 C15 C17 111.8(3) . . ?
C16 C15 C17 109.8(4) . . ?
C8 C9 C10 119.5(3) . . ?
C9 C8 C7 121.8(3) . . ?
C7 C12 C13 112.9(3) . . ?
C7 C12 C14 110.7(3) . . ?
C13 C12 C14 110.6(3) . . ?
C21 C20 C19 120.9(3) . . ?

_refine_diff_density_max         0.349
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.050

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

data_compound_6
_database_code_depnum_ccdc_archive 'CCDC 1828204'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H61 As N4 Si Zn'
_chemical_formula_sum            'C39 H61 As N4 Si Zn'
_chemical_formula_weight         754.29

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'
Zn Zn -1.5491 0.6778 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   13.8602(2)
_cell_length_b                   21.5672(3)
_cell_length_c                   12.91970(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.6820(10)
_cell_angle_gamma                90
_cell_volume                     3843.06(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7700
_cell_measurement_theta_min      3.1860
_cell_measurement_theta_max      73.2580

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1600
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.372
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.40297
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            14765
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         6.418
_diffrn_reflns_theta_max         69.969
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7231
_reflns_number_gt                6329
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0432P)²+1.4697P] 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         7231
_refine_ls_number_parameters     431
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0346
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.25067(2) 0.02705(2) 0.83124(2) 0.01757(8) Uani 1 1 d . . . . .
As1 As 0.41091(2) 0.00026(2) 0.89896(2) 0.01788(7) Uani 1 1 d . . . . .
Si1 Si 0.56736(3) 0.04894(2) 0.94240(4) 0.01657(11) Uani 1 1 d . . . . .
N1 N 0.15149(12) -0.03550(7) 0.78248(14) 0.0221(4) Uani 1 1 d . . . . .
N3 N 0.57918(11) 0.12968(7) 0.93516(13) 0.0205(3) Uani 1 1 d . . . . .
N2 N 0.18341(11) 0.10055(7) 0.76602(13) 0.0196(3) Uani 1 1 d . . . . .
N4 N 0.64104(11) 0.03929(8) 0.84022(13) 0.0206(3) Uani 1 1 d . . . . .
C18 C 0.23710(13) 0.15726(9) 0.75704(15) 0.0198(4) Uani 1 1 d . . . . .
C32 C 0.53949(14) 0.17958(9) 0.99809(16) 0.0221(4) Uani 1 1 d . . . . .
C19 C 0.21476(14) 0.21082(9) 0.81222(16) 0.0216(4) Uani 1 1 d . . . . .
C27 C 0.33303(16) 0.09951(10) 0.62704(17) 0.0276(5) Uani 1 1 d . . . . .
H27 H 0.331922 0.062734 0.674033 0.033 Uiso 1 1 calc R U . . .
C4 C 0.09494(14) 0.09653(9) 0.71612(16) 0.0227(4) Uani 1 1 d . . . . .
C14 C 0.34642(16) -0.08880(12) 0.62050(19) 0.0354(5) Uani 1 1 d . . . . .
H14A H 0.367436 -0.065287 0.683647 0.053 Uiso 1 1 calc R U . . .
H14B H 0.363589 -0.065882 0.559443 0.053 Uiso 1 1 calc R U . . .
H14C H 0.378645 -0.129294 0.623328 0.053 Uiso 1 1 calc R U . . .
C5 C 0.04769(16) 0.15244(10) 0.66095(19) 0.0327(5) Uani 1 1 d . . . . .
H5A H 0.007411 0.174000 0.707755 0.049 Uiso 1 1 calc R U . . .
H5B H 0.007123 0.138801 0.598680 0.049 Uiso 1 1 calc R U . . .
H5C H 0.097996 0.180649 0.640769 0.049 Uiso 1 1 calc R U . . .
C34 C 0.43051(15) 0.18501(10) 0.96800(18) 0.0291(5) Uani 1 1 d . . . . .
H34A H 0.418516 0.194670 0.893721 0.044 Uiso 1 1 calc R U . . .
H34B H 0.404022 0.218184 1.008643 0.044 Uiso 1 1 calc R U . . .
H34C H 0.399026 0.145678 0.982324 0.044 Uiso 1 1 calc R U . . .
C6 C 0.17061(13) -0.10158(9) 0.79094(17) 0.0225(4) Uani 1 1 d . . . . .
C23 C 0.31288(15) 0.15657(9) 0.69107(15) 0.0227(4) Uani 1 1 d . . . . .
C31 C 0.64050(15) 0.09584(10) 0.78572(16) 0.0252(4) Uani 1 1 d . . . . .
H31 H 0.662351 0.099422 0.718567 0.030 Uiso 1 1 calc R U . . .
C20 C 0.26908(15) 0.26438(10) 0.79827(17) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.253832 0.301607 0.832430 0.031 Uiso 1 1 calc R U . . .
C30 C 0.60685(15) 0.14391(10) 0.83598(17) 0.0256(4) Uani 1 1 d . . . . .
H30 H 0.601935 0.184463 0.807241 0.031 Uiso 1 1 calc R U . . .
C22 C 0.36646(16) 0.21067(10) 0.68379(17) 0.0278(5) Uani 1 1 d . . . . .
H22 H 0.419297 0.210858 0.642226 0.033 Uiso 1 1 calc R U . . .
C36 C 0.67452(15) -0.01690(10) 0.78864(16) 0.0245(4) Uani 1 1 d . . . . .
C39 C 0.77226(18) -0.00464(12) 0.7468(2) 0.0404(6) Uani 1 1 d . . . . .
H39A H 0.764347 0.027269 0.692594 0.061 Uiso 1 1 calc R U . . .
H39B H 0.795924 -0.042973 0.717338 0.061 Uiso 1 1 calc R U . . .
H39C H 0.819089 0.009634 0.803582 0.061 Uiso 1 1 calc R U . . .
C24 C 0.13548(15) 0.21252(10) 0.88578(17) 0.0250(4) Uani 1 1 d . . . . .
H24 H 0.094928 0.174374 0.873641 0.030 Uiso 1 1 calc R U . . .
C3 C 0.04100(14) 0.04173(10) 0.70354(17) 0.0247(4) Uani 1 1 d . . . . .
H3 H -0.024288 0.046738 0.674709 0.030 Uiso 1 1 calc R U . . .
C12 C 0.23656(16) -0.09805(10) 0.61285(18) 0.0287(5) Uani 1 1 d . . . . .
H12 H 0.205662 -0.056121 0.611634 0.034 Uiso 1 1 calc R U . . .
C2 C 0.06914(14) -0.01938(10) 0.72722(17) 0.0239(4) Uani 1 1 d . . . . .
C33 C 0.56120(16) 0.16464(10) 1.11324(17) 0.0273(4) Uani 1 1 d . . . . .
H33A H 0.524742 0.127671 1.130131 0.041 Uiso 1 1 calc R U . . .
H33B H 0.542041 0.199761 1.154776 0.041 Uiso 1 1 calc R U . . .
H33C H 0.630772 0.156870 1.128925 0.041 Uiso 1 1 calc R U . . .
C1 C 0.00132(15) -0.06914(10) 0.6791(2) 0.0333(5) Uani 1 1 d . . . . .
H1A H 0.032189 -0.090617 0.624217 0.050 Uiso 1 1 calc R U . . .
H1B H -0.059215 -0.049922 0.649251 0.050 Uiso 1 1 calc R U . . .
H1C H -0.012781 -0.098994 0.732767 0.050 Uiso 1 1 calc R U . . .
C7 C 0.20715(14) -0.13243(10) 0.70757(18) 0.0250(4) Uani 1 1 d . . . . .
C11 C 0.14786(15) -0.13296(10) 0.88055(18) 0.0269(5) Uani 1 1 d . . . . .
C25 C 0.18013(16) 0.21193(11) 0.99858(18) 0.0318(5) Uani 1 1 d . . . . .
H25A H 0.218269 0.173983 1.011737 0.048 Uiso 1 1 calc R U . . .
H25B H 0.128446 0.213305 1.045090 0.048 Uiso 1 1 calc R U . . .
H25C H 0.222366 0.248138 1.011367 0.048 Uiso 1 1 calc R U . . .
C8 C 0.21706(15) -0.19704(10) 0.71444(19) 0.0288(5) Uani 1 1 d . . . . .
H8 H 0.241705 -0.219121 0.659131 0.035 Uiso 1 1 calc R U . . .
C10 C 0.15870(16) -0.19747(10) 0.8822(2) 0.0319(5) Uani 1 1 d . . . . .
H10 H 0.142953 -0.220009 0.941469 0.038 Uiso 1 1 calc R U . . .
C9 C 0.19171(16) -0.22907(10) 0.7999(2) 0.0328(5) Uani 1 1 d . . . . .
H9 H 0.196982 -0.272981 0.802175 0.039 Uiso 1 1 calc R U . . .
C21 C 0.34463(16) 0.26417(10) 0.73562(18) 0.0300(5) Uani 1 1 d . . . . .
H21 H 0.381437 0.300783 0.728276 0.036 Uiso 1 1 calc R U . . .
C37 C 0.69007(19) -0.06890(11) 0.86708(19) 0.0367(6) Uani 1 1 d . . . . .
H37A H 0.736185 -0.055493 0.925170 0.055 Uiso 1 1 calc R U . . .
H37B H 0.715958 -0.105278 0.833745 0.055 Uiso 1 1 calc R U . . .
H37C H 0.628155 -0.079607 0.893130 0.055 Uiso 1 1 calc R U . . .
C28 C 0.25436(17) 0.08923(12) 0.53637(18) 0.0357(5) Uani 1 1 d . . . . .
H28A H 0.191119 0.085001 0.563504 0.053 Uiso 1 1 calc R U . . .
H28B H 0.268811 0.051400 0.498829 0.053 Uiso 1 1 calc R U . . .
H28C H 0.252938 0.124739 0.488907 0.053 Uiso 1 1 calc R U . . .
C35 C 0.58844(18) 0.24142(10) 0.9786(2) 0.0358(5) Uani 1 1 d . . . . .
H35A H 0.658997 0.236048 0.986902 0.054 Uiso 1 1 calc R U . . .
H35B H 0.569813 0.272260 1.028663 0.054 Uiso 1 1 calc R U . . .
H35C H 0.567909 0.255591 0.907776 0.054 Uiso 1 1 calc R U . . .
C26 C 0.06903(17) 0.26925(11) 0.8668(2) 0.0373(6) Uani 1 1 d . . . . .
H26A H 0.105664 0.307009 0.886584 0.056 Uiso 1 1 calc R U . . .
H26B H 0.014168 0.265583 0.908811 0.056 Uiso 1 1 calc R U . . .
H26C H 0.044887 0.271344 0.793013 0.056 Uiso 1 1 calc R U . . .
C38 C 0.60037(18) -0.03698(14) 0.6999(2) 0.0431(6) Uani 1 1 d . . . . .
H38A H 0.537662 -0.044172 0.726828 0.065 Uiso 1 1 calc R U . . .
H38B H 0.622305 -0.075319 0.668921 0.065 Uiso 1 1 calc R U . . .
H38C H 0.593473 -0.004349 0.646884 0.065 Uiso 1 1 calc R U . . .
C29 C 0.43164(17) 0.10036(13) 0.5847(2) 0.0403(6) Uani 1 1 d . . . . .
H29A H 0.433688 0.134245 0.534391 0.060 Uiso 1 1 calc R U . . .
H29B H 0.442267 0.060791 0.550269 0.060 Uiso 1 1 calc R U . . .
H29C H 0.482459 0.106588 0.642045 0.060 Uiso 1 1 calc R U . . .
C15 C 0.11118(17) -0.09844(11) 0.97265(19) 0.0331(5) Uani 1 1 d . . . . .
H15 H 0.147217 -0.058266 0.980268 0.040 Uiso 1 1 calc R U . . .
C17 C 0.00317(18) -0.08286(13) 0.9543(2) 0.0451(6) Uani 1 1 d . . . . .
H17A H -0.007519 -0.053162 0.896869 0.068 Uiso 1 1 calc R U . . .
H17B H -0.018395 -0.064627 1.017542 0.068 Uiso 1 1 calc R U . . .
H17C H -0.033764 -0.120794 0.936646 0.068 Uiso 1 1 calc R U . . .
C13 C 0.20210(19) -0.13075(13) 0.5100(2) 0.0420(6) Uani 1 1 d . . . . .
H13A H 0.238207 -0.169504 0.504750 0.063 Uiso 1 1 calc R U . . .
H13B H 0.213436 -0.103668 0.451468 0.063 Uiso 1 1 calc R U . . .
H13C H 0.132689 -0.139899 0.508119 0.063 Uiso 1 1 calc R U . . .
C16 C 0.1311(2) -0.13341(13) 1.0754(2) 0.0451(6) Uani 1 1 d . . . . .
H16A H 0.092208 -0.171417 1.072982 0.068 Uiso 1 1 calc R U . . .
H16B H 0.113835 -0.107124 1.132647 0.068 Uiso 1 1 calc R U . . .
H16C H 0.200079 -0.144109 1.086537 0.068 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
Zn1 N1 1.9838(16) . ?
Zn1 N2 1.9840(16) . ?
Zn1 As1 2.3763(3) . ?
As1 Si1 2.3011(5) 3_657 ?
As1 Si1 2.4246(5) . ?
Si1 N3 1.7524(17) . ?
Si1 N4 1.7596(17) . ?
N1 C2 1.331(3) . ?
N1 C6 1.452(2) . ?
N3 C30 1.407(3) . ?
N3 C32 1.487(2) . ?
N2 C4 1.331(3) . ?
N2 C18 1.442(2) . ?
N4 C31 1.408(3) . ?
N4 C36 1.480(3) . ?
C18 C19 1.408(3) . ?
C18 C23 1.417(3) . ?
C32 C33 1.523(3) . ?
C32 C34 1.526(3) . ?
C32 C35 1.528(3) . ?
C19 C20 1.400(3) . ?
C19 C24 1.523(3) . ?
C27 C29 1.522(3) . ?
C27 C23 1.524(3) . ?
C27 C28 1.535(3) . ?
C4 C3 1.399(3) . ?
C4 C5 1.516(3) . ?
C14 C12 1.529(3) . ?
C6 C7 1.403(3) . ?
C6 C11 1.404(3) . ?
C23 C22 1.391(3) . ?
C31 C30 1.332(3) . ?
C20 C21 1.385(3) . ?
C22 C21 1.382(3) . ?
C36 C37 1.513(3) . ?
C36 C38 1.525(3) . ?
C36 C39 1.531(3) . ?
C24 C25 1.526(3) . ?
C24 C26 1.536(3) . ?
C3 C2 1.400(3) . ?
C12 C7 1.521(3) . ?
C12 C13 1.538(3) . ?
C2 C1 1.519(3) . ?
C7 C8 1.402(3) . ?
C11 C10 1.399(3) . ?
C11 C15 1.532(3) . ?
C8 C9 1.377(3) . ?
C10 C9 1.379(3) . ?
C15 C16 1.528(4) . ?
C15 C17 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
N1 Zn1 N2 97.28(7) . . ?
N1 Zn1 As1 122.99(5) . . ?
N2 Zn1 As1 137.17(5) . . ?
Si1 As1 Zn1 118.373(16) 3_657 . ?
Si1 As1 Si1 87.611(19) 3_657 . ?
Zn1 As1 Si1 139.617(16) . . ?
N3 Si1 N4 90.76(8) . . ?
N3 Si1 As1 120.07(6) . 3_657 ?
N4 Si1 As1 125.39(6) . 3_657 ?
N3 Si1 As1 120.28(6) . . ?
N4 Si1 As1 110.32(6) . . ?
As1 Si1 As1 92.390(19) 3_657 . ?
C2 N1 C6 115.93(17) . . ?
C2 N1 Zn1 121.54(14) . . ?
C6 N1 Zn1 121.88(13) . . ?
C30 N3 C32 119.28(16) . . ?
C30 N3 Si1 107.49(14) . . ?
C32 N3 Si1 130.42(13) . . ?
C4 N2 C18 118.32(16) . . ?
C4 N2 Zn1 121.70(14) . . ?
C18 N2 Zn1 119.16(12) . . ?
C31 N4 C36 118.08(16) . . ?
C31 N4 Si1 107.33(13) . . ?
C36 N4 Si1 131.76(13) . . ?
C19 C18 C23 121.78(18) . . ?
C19 C18 N2 120.93(17) . . ?
C23 C18 N2 117.29(17) . . ?
N3 C32 C33 109.46(16) . . ?
N3 C32 C34 109.07(16) . . ?
C33 C32 C34 111.09(18) . . ?
N3 C32 C35 110.31(17) . . ?
C33 C32 C35 107.31(18) . . ?
C34 C32 C35 109.59(17) . . ?
C20 C19 C18 117.62(18) . . ?
C20 C19 C24 119.40(18) . . ?
C18 C19 C24 122.98(18) . . ?
C29 C27 C23 113.89(19) . . ?
C29 C27 C28 108.82(19) . . ?
C23 C27 C28 112.10(18) . . ?
N2 C4 C3 124.57(18) . . ?
N2 C4 C5 120.70(18) . . ?
C3 C4 C5 114.60(18) . . ?
C7 C6 C11 122.16(19) . . ?
C7 C6 N1 119.01(19) . . ?
C11 C6 N1 118.77(19) . . ?
C22 C23 C18 117.67(19) . . ?
C22 C23 C27 120.84(19) . . ?
C18 C23 C27 121.45(18) . . ?
C30 C31 N4 114.54(17) . . ?
C21 C20 C19 121.3(2) . . ?
C31 C30 N3 114.48(18) . . ?
C21 C22 C23 121.5(2) . . ?
N4 C36 C37 109.62(17) . . ?
N4 C36 C38 110.68(18) . . ?
C37 C36 C38 109.5(2) . . ?
N4 C36 C39 110.22(18) . . ?
C37 C36 C39 107.00(19) . . ?
C38 C36 C39 109.7(2) . . ?
C19 C24 C25 110.26(17) . . ?
C19 C24 C26 112.21(19) . . ?
C25 C24 C26 109.80(19) . . ?
C4 C3 C2 129.48(18) . . ?
C7 C12 C14 110.86(18) . . ?
C7 C12 C13 112.75(19) . . ?
C14 C12 C13 109.74(19) . . ?
N1 C2 C3 124.67(19) . . ?
N1 C2 C1 119.87(19) . . ?
C3 C2 C1 115.35(18) . . ?
C8 C7 C6 117.6(2) . . ?
C8 C7 C12 120.2(2) . . ?
C6 C7 C12 122.18(19) . . ?
C10 C11 C6 117.4(2) . . ?
C10 C11 C15 120.9(2) . . ?
C6 C11 C15 121.68(19) . . ?
C9 C8 C7 121.2(2) . . ?
C9 C10 C11 121.5(2) . . ?
C8 C9 C10 120.1(2) . . ?
C22 C21 C20 120.0(2) . . ?
C16 C15 C17 109.5(2) . . ?
C16 C15 C11 112.9(2) . . ?
C17 C15 C11 112.4(2) . . ?

_refine_diff_density_max         0.505
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.058

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

data_compound_4
_database_code_depnum_ccdc_archive 'CCDC 1828202'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H61 As N4 O Zn'
_chemical_formula_sum            'C41 H61 As N4 O Zn'
_chemical_formula_weight         766.22

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn -1.5491 0.6778 '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                   17.2926(2)
_cell_length_b                   11.89570(10)
_cell_length_c                   19.9787(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.1840(10)
_cell_angle_gamma                90
_cell_volume                     3984.48(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8441
_cell_measurement_theta_min      2.6360
_cell_measurement_theta_max      73.3000

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    2.038
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.41417
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            15940
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         6.406
_diffrn_reflns_theta_max         69.973
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7530
_reflns_number_gt                6671
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0616P)²+5.1366P] 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         7530
_refine_ls_number_parameters     449
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1192
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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
Zn1 Zn 0.50134(2) 0.27035(3) 0.22148(2) 0.01581(10) Uani 1 1 d . . . . .
As1 As 0.59067(2) 0.38093(3) 0.16720(2) 0.03395(11) Uani 1 1 d . . . . .
N1 N 0.47008(12) 0.38069(17) 0.28940(10) 0.0175(4) Uani 1 1 d . . . . .
C30 C 0.54062(15) 0.1185(2) 0.27301(12) 0.0177(5) Uani 1 1 d . . . . .
C2 C 0.39574(15) 0.3793(2) 0.29659(13) 0.0190(5) Uani 1 1 d . . . . .
N2 N 0.38947(12) 0.26405(18) 0.15915(10) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.61254(12) 0.06753(17) 0.28036(10) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.50565(13) 0.06164(18) 0.31711(11) 0.0195(4) Uani 1 1 d . . . . .
C31 C 0.55555(16) -0.0226(2) 0.35194(13) 0.0231(5) Uani 1 1 d . . . . .
C6 C 0.52796(15) 0.4570(2) 0.32964(13) 0.0198(5) Uani 1 1 d . . . . .
C28 C 0.47799(19) -0.0161(3) 0.10620(19) 0.0407(8) Uani 1 1 d . . . . .
H28A H 0.477945 -0.044021 0.060029 0.061 Uiso 1 1 calc R U . . .
H28B H 0.488692 -0.078567 0.139197 0.061 Uiso 1 1 calc R U . . .
H28C H 0.519479 0.041255 0.120058 0.061 Uiso 1 1 calc R U . . .
C4 C 0.32728(15) 0.2772(2) 0.18608(13) 0.0199(5) Uani 1 1 d . . . . .
C11 C 0.57728(16) 0.4238(2) 0.39356(13) 0.0237(5) Uani 1 1 d . . . . .
C36 C 0.66889(15) 0.1000(2) 0.23842(13) 0.0217(5) Uani 1 1 d . . . . .
H36 H 0.638846 0.151162 0.201366 0.026 Uiso 1 1 calc R U . . .
C18 C 0.37725(14) 0.2465(2) 0.08589(12) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.53797(16) 0.5635(2) 0.30183(14) 0.0238(5) Uani 1 1 d . . . . .
C32 C 0.62343(16) -0.0180(2) 0.32945(13) 0.0225(5) Uani 1 1 d . . . . .
C27 C 0.39669(18) 0.0351(2) 0.10512(14) 0.0276(6) Uani 1 1 d . . . . .
H27 H 0.397667 0.059699 0.153187 0.033 Uiso 1 1 calc R U . . .
C3 C 0.33217(15) 0.3221(2) 0.25213(13) 0.0207(5) Uani 1 1 d . . . . .
H3 H 0.285930 0.312352 0.269192 0.025 Uiso 1 1 calc R U . . .
C19 C 0.38186(15) 0.1382(2) 0.05931(13) 0.0222(5) Uani 1 1 d . . . . .
C10 C 0.63611(18) 0.4975(3) 0.42870(15) 0.0323(6) Uani 1 1 d . . . . .
H10 H 0.669840 0.475362 0.471704 0.039 Uiso 1 1 calc R U . . .
C21 C 0.36388(18) 0.2180(3) -0.05488(14) 0.0314(6) Uani 1 1 d . . . . .
H21 H 0.359430 0.208360 -0.102883 0.038 Uiso 1 1 calc R U . . .
C23 C 0.36599(15) 0.3413(2) 0.04222(13) 0.0233(5) Uani 1 1 d . . . . .
C22 C 0.36027(18) 0.3244(3) -0.02808(14) 0.0297(6) Uani 1 1 d . . . . .
H22 H 0.353752 0.387455 -0.058092 0.036 Uiso 1 1 calc R U . . .
C35 C 0.4095(2) 0.1011(3) 0.39107(18) 0.0397(8) Uani 1 1 d . . . . .
H35A H 0.411304 0.029111 0.415220 0.060 Uiso 1 1 calc R U . . .
H35B H 0.357487 0.136752 0.387405 0.060 Uiso 1 1 calc R U . . .
H35C H 0.451765 0.150412 0.416942 0.060 Uiso 1 1 calc R U . . .
C33 C 0.42169(16) 0.0811(2) 0.31875(15) 0.0266(6) Uani 1 1 d . . . . .
H33 H 0.403731 0.150741 0.291314 0.032 Uiso 1 1 calc R U . . .
C39 C 0.5370(2) -0.0977(3) 0.40561(16) 0.0357(7) Uani 1 1 d . . . . .
H39A H 0.580794 -0.151115 0.421363 0.054 Uiso 1 1 calc R U . . .
H39B H 0.487561 -0.139000 0.386000 0.054 Uiso 1 1 calc R U . . .
H39C H 0.530284 -0.052401 0.444783 0.054 Uiso 1 1 calc R U . . .
C12 C 0.48612(17) 0.6031(2) 0.23314(14) 0.0268(6) Uani 1 1 d . . . . .
H12 H 0.471272 0.534995 0.203388 0.032 Uiso 1 1 calc R U . . .
C5 C 0.24581(16) 0.2394(3) 0.14546(15) 0.0290(6) Uani 1 1 d . . . . .
H5A H 0.231649 0.279402 0.101258 0.043 Uiso 1 1 calc R U . . .
H5B H 0.206241 0.255943 0.171807 0.043 Uiso 1 1 calc R U . . .
H5C H 0.246715 0.158317 0.136989 0.043 Uiso 1 1 calc R U . . .
C24 C 0.36000(18) 0.4600(3) 0.06903(14) 0.0299(6) Uani 1 1 d . . . . .
H24 H 0.381955 0.458614 0.120222 0.036 Uiso 1 1 calc R U . . .
C20 C 0.37397(17) 0.1256(3) -0.01176(14) 0.0275(6) Uani 1 1 d . . . . .
H20 H 0.375593 0.052554 -0.030554 0.033 Uiso 1 1 calc R U . . .
C1 C 0.37525(17) 0.4403(3) 0.35684(14) 0.0300(6) Uani 1 1 d . . . . .
H1A H 0.383736 0.389778 0.396724 0.045 Uiso 1 1 calc R U . . .
H1B H 0.319264 0.463932 0.343810 0.045 Uiso 1 1 calc R U . . .
H1C H 0.409525 0.506567 0.368842 0.045 Uiso 1 1 calc R U . . .
C17 C 0.6427(2) 0.2392(3) 0.43532(16) 0.0394(7) Uani 1 1 d . . . . .
H17A H 0.654087 0.226853 0.390195 0.059 Uiso 1 1 calc R U . . .
H17B H 0.633841 0.166662 0.455494 0.059 Uiso 1 1 calc R U . . .
H17C H 0.687998 0.277430 0.465941 0.059 Uiso 1 1 calc R U . . .
C8 C 0.59721(19) 0.6344(3) 0.33953(15) 0.0326(6) Uani 1 1 d . . . . .
H8 H 0.603988 0.706764 0.321664 0.039 Uiso 1 1 calc R U . . .
C38 C 0.69504(18) -0.0003(3) 0.20180(15) 0.0337(7) Uani 1 1 d . . . . .
H38A H 0.738146 -0.040355 0.233942 0.051 Uiso 1 1 calc R U . . .
H38B H 0.714070 0.026187 0.162214 0.051 Uiso 1 1 calc R U . . .
H38C H 0.649730 -0.051189 0.185699 0.051 Uiso 1 1 calc R U . . .
C37 C 0.73866(17) 0.1674(3) 0.27994(15) 0.0327(6) Uani 1 1 d . . . . .
H37A H 0.718731 0.234296 0.298939 0.049 Uiso 1 1 calc R U . . .
H37B H 0.772995 0.190376 0.249959 0.049 Uiso 1 1 calc R U . . .
H37C H 0.769384 0.121084 0.317786 0.049 Uiso 1 1 calc R U . . .
C40 C 0.69750(18) -0.0864(3) 0.35289(16) 0.0324(6) Uani 1 1 d . . . . .
H40A H 0.696088 -0.126106 0.395539 0.049 Uiso 1 1 calc R U . . .
H40B H 0.744155 -0.036783 0.361453 0.049 Uiso 1 1 calc R U . . .
H40C H 0.700900 -0.141107 0.317060 0.049 Uiso 1 1 calc R U . . .
C15 C 0.56829(18) 0.3116(2) 0.42651(14) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.523054 0.270671 0.395236 0.033 Uiso 1 1 calc R U . . .
C9 C 0.6462(2) 0.6022(3) 0.40208(17) 0.0386(7) Uani 1 1 d . . . . .
H9 H 0.686498 0.651576 0.426579 0.046 Uiso 1 1 calc R U . . .
C25 C 0.4080(2) 0.5448(3) 0.03948(18) 0.0422(8) Uani 1 1 d . . . . .
H25A H 0.464253 0.522428 0.051138 0.063 Uiso 1 1 calc R U . . .
H25B H 0.402780 0.619175 0.059002 0.063 Uiso 1 1 calc R U . . .
H25C H 0.388001 0.547631 -0.010825 0.063 Uiso 1 1 calc R U . . .
C29 C 0.3311(2) -0.0529(3) 0.08390(17) 0.0385(7) Uani 1 1 d . . . . .
H29A H 0.279523 -0.019213 0.084269 0.058 Uiso 1 1 calc R U . . .
H29B H 0.341902 -0.115943 0.116447 0.058 Uiso 1 1 calc R U . . .
H29C H 0.329837 -0.080141 0.037342 0.058 Uiso 1 1 calc R U . . .
C16 C 0.5477(2) 0.3267(3) 0.49668(15) 0.0397(7) Uani 1 1 d . . . . .
H16A H 0.538238 0.252959 0.515027 0.059 Uiso 1 1 calc R U . . .
H16B H 0.499587 0.372948 0.490700 0.059 Uiso 1 1 calc R U . . .
H16C H 0.592192 0.363856 0.528998 0.059 Uiso 1 1 calc R U . . .
C34 C 0.3678(2) -0.0143(3) 0.28376(16) 0.0400(8) Uani 1 1 d . . . . .
H34A H 0.376550 -0.027613 0.237761 0.060 Uiso 1 1 calc R U . . .
H34B H 0.311938 0.006264 0.279461 0.060 Uiso 1 1 calc R U . . .
H34C H 0.380361 -0.082768 0.311559 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5291(2) 0.6833(3) 0.19491(18) 0.0442(8) Uani 1 1 d . . . . .
H13A H 0.538745 0.754952 0.219798 0.066 Uiso 1 1 calc R U . . .
H13B H 0.496054 0.696292 0.148190 0.066 Uiso 1 1 calc R U . . .
H13C H 0.580170 0.650300 0.192181 0.066 Uiso 1 1 calc R U . . .
C14 C 0.4082(2) 0.6566(3) 0.2413(2) 0.0500(9) Uani 1 1 d . . . . .
H14A H 0.376815 0.600398 0.258912 0.075 Uiso 1 1 calc R U . . .
H14B H 0.377554 0.683981 0.196306 0.075 Uiso 1 1 calc R U . . .
H14C H 0.420554 0.719613 0.273721 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2738(2) 0.4986(3) 0.0550(3) 0.0578(11) Uani 1 1 d . . . . .
H26A H 0.249162 0.494216 0.005393 0.087 Uiso 1 1 calc R U . . .
H26B H 0.271927 0.576366 0.070710 0.087 Uiso 1 1 calc R U . . .
H26C H 0.244549 0.449995 0.079966 0.087 Uiso 1 1 calc R U . . .
C41 C 0.5905(3) 0.2798(3) 0.1039(2) 0.0548(10) Uani 1 1 d . . . . .
O1 O 0.5927(3) 0.2132(3) 0.06094(19) 0.1038(16) 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
Zn1 N2 2.029(2) . ?
Zn1 N1 2.053(2) . ?
Zn1 C30 2.107(2) . ?
Zn1 As1 2.4725(4) . ?
As1 C41 1.744(4) . ?
N1 C2 1.328(3) . ?
N1 C6 1.442(3) . ?
C30 N3 1.359(3) . ?
C30 N4 1.364(3) . ?
C2 C3 1.408(4) . ?
C2 C1 1.520(3) . ?
N2 C4 1.324(3) . ?
N2 C18 1.442(3) . ?
N3 C32 1.394(3) . ?
N3 C36 1.484(3) . ?
N4 C31 1.393(3) . ?
N4 C33 1.478(3) . ?
C31 C32 1.357(4) . ?
C31 C39 1.490(4) . ?
C6 C11 1.407(4) . ?
C6 C7 1.411(4) . ?
C28 C27 1.528(4) . ?
C4 C3 1.407(3) . ?
C4 C5 1.512(4) . ?
C11 C10 1.395(4) . ?
C11 C15 1.513(4) . ?
C36 C37 1.515(4) . ?
C36 C38 1.525(4) . ?
C18 C19 1.403(4) . ?
C18 C23 1.410(4) . ?
C7 C8 1.397(4) . ?
C7 C12 1.519(4) . ?
C32 C40 1.492(4) . ?
C27 C19 1.514(4) . ?
C27 C29 1.525(4) . ?
C19 C20 1.401(4) . ?
C10 C9 1.382(4) . ?
C21 C20 1.380(4) . ?
C21 C22 1.382(4) . ?
C23 C22 1.398(4) . ?
C23 C24 1.523(4) . ?
C35 C33 1.529(4) . ?
C33 C34 1.525(4) . ?
C12 C13 1.525(4) . ?
C12 C14 1.534(4) . ?
C24 C25 1.515(4) . ?
C24 C26 1.519(5) . ?
C17 C15 1.522(4) . ?
C8 C9 1.381(4) . ?
C15 C16 1.539(4) . ?
C41 O1 1.177(5) . ?

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
N2 Zn1 N1 93.63(8) . . ?
N2 Zn1 C30 114.38(9) . . ?
N1 Zn1 C30 109.30(9) . . ?
N2 Zn1 As1 110.77(6) . . ?
N1 Zn1 As1 104.11(6) . . ?
C30 Zn1 As1 120.60(7) . . ?
C41 As1 Zn1 93.47(13) . . ?
C2 N1 C6 120.4(2) . . ?
C2 N1 Zn1 118.82(17) . . ?
C6 N1 Zn1 120.79(15) . . ?
N3 C30 N4 104.3(2) . . ?
N3 C30 Zn1 127.76(18) . . ?
N4 C30 Zn1 126.86(18) . . ?
N1 C2 C3 124.4(2) . . ?
N1 C2 C1 120.0(2) . . ?
C3 C2 C1 115.7(2) . . ?
C4 N2 C18 119.9(2) . . ?
C4 N2 Zn1 119.55(17) . . ?
C18 N2 Zn1 120.58(15) . . ?
C30 N3 C32 111.4(2) . . ?
C30 N3 C36 122.2(2) . . ?
C32 N3 C36 126.4(2) . . ?
C30 N4 C31 111.2(2) . . ?
C30 N4 C33 122.0(2) . . ?
C31 N4 C33 126.4(2) . . ?
C32 C31 N4 106.6(2) . . ?
C32 C31 C39 128.3(3) . . ?
N4 C31 C39 125.1(2) . . ?
C11 C6 C7 120.2(2) . . ?
C11 C6 N1 120.9(2) . . ?
C7 C6 N1 118.8(2) . . ?
N2 C4 C3 123.9(2) . . ?
N2 C4 C5 119.3(2) . . ?
C3 C4 C5 116.8(2) . . ?
C10 C11 C6 119.0(3) . . ?
C10 C11 C15 118.4(2) . . ?
C6 C11 C15 122.6(2) . . ?
N3 C36 C37 111.9(2) . . ?
N3 C36 C38 112.4(2) . . ?
C37 C36 C38 112.7(2) . . ?
C19 C18 C23 120.8(2) . . ?
C19 C18 N2 120.6(2) . . ?
C23 C18 N2 118.4(2) . . ?
C8 C7 C6 118.3(3) . . ?
C8 C7 C12 119.5(3) . . ?
C6 C7 C12 122.1(2) . . ?
C31 C32 N3 106.5(2) . . ?
C31 C32 C40 128.3(2) . . ?
N3 C32 C40 125.2(2) . . ?
C19 C27 C29 112.6(2) . . ?
C19 C27 C28 110.5(2) . . ?
C29 C27 C28 110.4(3) . . ?
C2 C3 C4 129.3(2) . . ?
C20 C19 C18 118.7(2) . . ?
C20 C19 C27 119.1(2) . . ?
C18 C19 C27 122.1(2) . . ?
C9 C10 C11 121.2(3) . . ?
C20 C21 C22 119.9(2) . . ?
C22 C23 C18 118.1(3) . . ?
C22 C23 C24 119.5(2) . . ?
C18 C23 C24 122.4(2) . . ?
C21 C22 C23 121.5(3) . . ?
N4 C33 C35 114.2(2) . . ?
N4 C33 C34 111.5(2) . . ?
C35 C33 C34 109.8(2) . . ?
C7 C12 C13 113.2(2) . . ?
C7 C12 C14 111.9(3) . . ?
C13 C12 C14 110.0(3) . . ?
C25 C24 C23 112.9(2) . . ?
C25 C24 C26 109.5(3) . . ?
C23 C24 C26 111.3(3) . . ?
C21 C20 C19 120.9(3) . . ?
C9 C8 C7 121.8(3) . . ?
C11 C15 C17 112.1(3) . . ?
C11 C15 C16 111.4(3) . . ?
C17 C15 C16 109.8(3) . . ?
C8 C9 C10 119.4(3) . . ?
O1 C41 As1 177.7(4) . . ?

_refine_diff_density_max         0.450
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.071

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

data_compound_7
_database_code_depnum_ccdc_archive 'CCDC 1828205'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H77 As N4 Si Zn'
_chemical_formula_sum            'C55 H77 As N4 Si Zn'
_chemical_formula_weight         962.58

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'
Zn Zn -1.5491 0.6778 '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/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.03080(10)
_cell_length_b                   13.90650(10)
_cell_length_c                   26.7370(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.0310(10)
_cell_angle_gamma                90
_cell_volume                     5216.90(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11440
_cell_measurement_theta_min      3.1330
_cell_measurement_theta_max      73.4220

_exptl_crystal_description       orange
_exptl_crystal_colour            block
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_F_000             2048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.064
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.858
_shelx_estimated_absorpt_T_min   0.714
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51291
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'w\ scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            25494
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         6.366
_diffrn_reflns_theta_max         72.497
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10200
_reflns_number_gt                8828
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0505P)²+2.7370P] 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         10200
_refine_ls_number_parameters     577
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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 0.24069(2) 0.89238(2) 0.08330(2) 0.03261(8) Uani 1 1 d . . . . .
Zn1 Zn 0.32497(2) 0.87186(2) 0.15835(2) 0.02329(8) Uani 1 1 d . . . . .
Si1 Si 0.15711(4) 0.76148(4) 0.08537(2) 0.02025(11) Uani 1 1 d . . . . .
N1 N 0.31208(12) 0.87212(12) 0.23150(6) 0.0233(3) Uani 1 1 d . . . . .
C1 C 0.37927(17) 0.86736(18) 0.31724(8) 0.0340(5) Uani 1 1 d . . . . .
H1A H 0.369165 0.933637 0.328505 0.051 Uiso 1 1 calc R U . . .
H1B H 0.437211 0.841639 0.332752 0.051 Uiso 1 1 calc R U . . .
H1C H 0.324518 0.827784 0.326944 0.051 Uiso 1 1 calc R U . . .
N2 N 0.46347(13) 0.89666(12) 0.15556(6) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.39003(15) 0.86581(14) 0.26045(8) 0.0261(4) Uani 1 1 d . . . . .
N3 N 0.03517(13) 0.74797(12) 0.07824(7) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.48356(15) 0.86231(15) 0.24313(8) 0.0276(4) Uani 1 1 d . . . . .
H3 H 0.529712 0.842024 0.266904 0.033 Uiso 1 1 calc R U . . .
N4 N 0.17305(13) 0.63798(13) 0.08404(7) 0.0282(4) Uani 1 1 d . . . . .
C4 C 0.51913(15) 0.88454(14) 0.19553(8) 0.0266(4) Uani 1 1 d . . . . .
C5 C 0.62568(16) 0.89990(18) 0.19153(9) 0.0359(5) Uani 1 1 d . . . . .
H5A H 0.652079 0.855792 0.166534 0.054 Uiso 1 1 calc R U . . .
H5B H 0.655490 0.887464 0.224051 0.054 Uiso 1 1 calc R U . . .
H5C H 0.638454 0.966401 0.181420 0.054 Uiso 1 1 calc R U . . .
C6 C 0.08440(18) 0.59068(16) 0.08235(9) 0.0342(5) Uani 1 1 d . . . . .
H6 H 0.078021 0.522703 0.083357 0.041 Uiso 1 1 calc R U . . .
C7 C 0.00913(17) 0.65120(16) 0.07916(9) 0.0331(5) Uani 1 1 d . . . . .
H7 H -0.055130 0.629874 0.077695 0.040 Uiso 1 1 calc R U . . .
C8 C 0.22405(15) 0.89604(15) 0.25656(8) 0.0263(4) Uani 1 1 d . . . . .
C9 C 0.15872(15) 0.82364(16) 0.26914(8) 0.0285(4) Uani 1 1 d . . . . .
C10 C 0.07778(17) 0.8493(2) 0.29659(9) 0.0381(5) Uani 1 1 d . . . . .
H10 H 0.032874 0.801179 0.305522 0.046 Uiso 1 1 calc R U . . .
C11 C 0.06195(18) 0.9432(2) 0.31092(9) 0.0412(6) Uani 1 1 d . . . . .
H11 H 0.007490 0.958898 0.330365 0.049 Uiso 1 1 calc R U . . .
C12 C 0.12521(18) 1.01431(19) 0.29703(9) 0.0396(6) Uani 1 1 d . . . . .
H12 H 0.113041 1.079012 0.306459 0.048 Uiso 1 1 calc R U . . .
C13 C 0.20657(16) 0.99279(17) 0.26941(8) 0.0317(5) Uani 1 1 d . . . . .
C14 C 0.27205(19) 1.07380(17) 0.25355(10) 0.0403(6) Uani 1 1 d . . . . .
H14 H 0.327031 1.044976 0.235091 0.048 Uiso 1 1 calc R U . . .
C15 C 0.2203(2) 1.1421(2) 0.21797(12) 0.0530(7) Uani 1 1 d . . . . .
H15A H 0.199093 1.106529 0.188356 0.079 Uiso 1 1 calc R U . . .
H15B H 0.263741 1.193694 0.207771 0.079 Uiso 1 1 calc R U . . .
H15C H 0.164935 1.169931 0.234970 0.079 Uiso 1 1 calc R U . . .
C16 C 0.3120(2) 1.1303(2) 0.29833(13) 0.0593(8) Uani 1 1 d . . . . .
H16A H 0.259409 1.160635 0.316574 0.089 Uiso 1 1 calc R U . . .
H16B H 0.355864 1.180002 0.286286 0.089 Uiso 1 1 calc R U . . .
H16C H 0.346147 1.086316 0.320666 0.089 Uiso 1 1 calc R U . . .
C17 C 0.17573(17) 0.71892(16) 0.25598(9) 0.0345(5) Uani 1 1 d . . . . .
H17 H 0.229828 0.716285 0.231688 0.041 Uiso 1 1 calc R U . . .
C18 C 0.2049(2) 0.6614(2) 0.30250(11) 0.0501(7) Uani 1 1 d . . . . .
H18A H 0.263603 0.688508 0.316502 0.075 Uiso 1 1 calc R U . . .
H18B H 0.215704 0.594150 0.293204 0.075 Uiso 1 1 calc R U . . .
H18C H 0.153966 0.664919 0.327509 0.075 Uiso 1 1 calc R U . . .
C19 C 0.08928(19) 0.67239(19) 0.23117(10) 0.0411(6) Uani 1 1 d . . . . .
H19A H 0.035130 0.673828 0.254289 0.062 Uiso 1 1 calc R U . . .
H19B H 0.104257 0.605569 0.222588 0.062 Uiso 1 1 calc R U . . .
H19C H 0.072948 0.707907 0.200685 0.062 Uiso 1 1 calc R U . . .
C20 C 0.50747(15) 0.93603(17) 0.11137(8) 0.0301(5) Uani 1 1 d . . . . .
C21 C 0.56149(17) 0.87758(19) 0.07953(9) 0.0370(5) Uani 1 1 d . . . . .
C22 C 0.6073(2) 0.9211(2) 0.03903(11) 0.0537(7) Uani 1 1 d . . . . .
H22 H 0.644253 0.882910 0.016901 0.064 Uiso 1 1 calc R U . . .
C23 C 0.5996(2) 1.0190(3) 0.03063(13) 0.0629(9) Uani 1 1 d . . . . .
H23 H 0.633002 1.047695 0.003568 0.075 Uiso 1 1 calc R U . . .
C24 C 0.5442(2) 1.0745(2) 0.06114(12) 0.0542(8) Uani 1 1 d . . . . .
H24 H 0.538469 1.141425 0.054564 0.065 Uiso 1 1 calc R U . . .
C25 C 0.49570(17) 1.03479(18) 0.10182(10) 0.0386(5) Uani 1 1 d . . . . .
C26 C 0.4346(2) 1.09831(17) 0.13500(11) 0.0422(6) Uani 1 1 d . . . . .
H26 H 0.380839 1.057584 0.147349 0.051 Uiso 1 1 calc R U . . .
C27 C 0.3902(3) 1.1831(3) 0.10723(15) 0.0800(12) Uani 1 1 d . . . . .
H27A H 0.440718 1.225952 0.095265 0.120 Uiso 1 1 calc R U . . .
H27B H 0.348058 1.218479 0.129924 0.120 Uiso 1 1 calc R U . . .
H27C H 0.353292 1.159255 0.078679 0.120 Uiso 1 1 calc R U . . .
C28 C 0.4902(3) 1.1321(2) 0.18129(14) 0.0653(9) Uani 1 1 d . . . . .
H28A H 0.505497 1.076542 0.202370 0.098 Uiso 1 1 calc R U . . .
H28B H 0.451199 1.177669 0.200332 0.098 Uiso 1 1 calc R U . . .
H28C H 0.549298 1.163618 0.170712 0.098 Uiso 1 1 calc R U . . .
C29 C 0.56827(18) 0.76935(19) 0.08696(9) 0.0388(5) Uani 1 1 d . . . . .
H29 H 0.554166 0.755042 0.122854 0.047 Uiso 1 1 calc R U . . .
C30 C 0.6678(2) 0.7298(2) 0.07495(11) 0.0522(7) Uani 1 1 d . . . . .
H30A H 0.671450 0.662181 0.085166 0.078 Uiso 1 1 calc R U . . .
H30B H 0.715921 0.767048 0.093114 0.078 Uiso 1 1 calc R U . . .
H30C H 0.679514 0.734778 0.038920 0.078 Uiso 1 1 calc R U . . .
C31 C 0.4926(2) 0.7203(2) 0.05507(12) 0.0545(7) Uani 1 1 d . . . . .
H31A H 0.429492 0.744896 0.064257 0.082 Uiso 1 1 calc R U . . .
H31B H 0.494742 0.650750 0.060763 0.082 Uiso 1 1 calc R U . . .
H31C H 0.504736 0.733803 0.019668 0.082 Uiso 1 1 calc R U . . .
C32 C -0.03232(15) 0.82167(15) 0.06435(8) 0.0293(5) Uani 1 1 d . . . . .
C33 C -0.06392(18) 0.82474(18) 0.01433(10) 0.0389(6) Uani 1 1 d . . . . .
C34 C -0.1237(2) 0.8994(2) 0.00053(11) 0.0496(7) Uani 1 1 d . . . . .
H34 H -0.144977 0.903881 -0.033127 0.060 Uiso 1 1 calc R U . . .
C35 C -0.1527(2) 0.9669(2) 0.03445(11) 0.0519(7) Uani 1 1 d . . . . .
H35 H -0.193217 1.017853 0.024100 0.062 Uiso 1 1 calc R U . . .
C36 C -0.12330(19) 0.96141(19) 0.08373(11) 0.0458(6) Uani 1 1 d . . . . .
H36 H -0.145814 1.007503 0.107136 0.055 Uiso 1 1 calc R U . . .
C37 C -0.06101(16) 0.88913(16) 0.09972(9) 0.0333(5) Uani 1 1 d . . . . .
C38 C -0.02884(16) 0.88641(16) 0.15395(9) 0.0319(5) Uani 1 1 d . . . . .
H38 H 0.021820 0.836140 0.156883 0.038 Uiso 1 1 calc R U . . .
C39 C -0.1105(2) 0.8575(3) 0.18830(12) 0.0574(8) Uani 1 1 d . . . . .
H39A H -0.163102 0.903247 0.184533 0.086 Uiso 1 1 calc R U . . .
H39B H -0.088369 0.857710 0.223072 0.086 Uiso 1 1 calc R U . . .
H39C H -0.132523 0.792825 0.179393 0.086 Uiso 1 1 calc R U . . .
C40 C 0.0146(2) 0.98207(19) 0.17021(10) 0.0439(6) Uani 1 1 d . . . . .
H40A H 0.065539 1.000088 0.146946 0.066 Uiso 1 1 calc R U . . .
H40B H 0.041014 0.975619 0.203992 0.066 Uiso 1 1 calc R U . . .
H40C H -0.034748 1.031907 0.170135 0.066 Uiso 1 1 calc R U . . .
C41 C -0.0334(2) 0.75190(19) -0.02522(9) 0.0436(6) Uani 1 1 d . . . . .
H41 H 0.005588 0.701632 -0.008015 0.052 Uiso 1 1 calc R U . . .
C42 C -0.1201(3) 0.7014(3) -0.04832(16) 0.0843(13) Uani 1 1 d . . . . .
H42A H -0.155460 0.667521 -0.022085 0.126 Uiso 1 1 calc R U . . .
H42B H -0.098578 0.655102 -0.073546 0.126 Uiso 1 1 calc R U . . .
H42C H -0.161641 0.749249 -0.064100 0.126 Uiso 1 1 calc R U . . .
C43 C 0.0300(4) 0.7988(3) -0.06502(13) 0.0831(13) Uani 1 1 d . . . . .
H43A H -0.007318 0.845956 -0.083957 0.125 Uiso 1 1 calc R U . . .
H43B H 0.054072 0.749255 -0.087814 0.125 Uiso 1 1 calc R U . . .
H43C H 0.083733 0.831108 -0.048719 0.125 Uiso 1 1 calc R U . . .
C44 C 0.25684(17) 0.58199(16) 0.07086(9) 0.0318(5) Uani 1 1 d . . . . .
C45 C 0.27844(19) 0.56963(19) 0.02009(9) 0.0390(5) Uani 1 1 d . . . . .
C46 C 0.3528(2) 0.5067(2) 0.00819(10) 0.0499(7) Uani 1 1 d . . . . .
H46 H 0.368438 0.496242 -0.025950 0.060 Uiso 1 1 calc R U . . .
C47 C 0.4038(2) 0.4596(2) 0.04453(12) 0.0538(7) Uani 1 1 d . . . . .
H47 H 0.453254 0.416376 0.035388 0.065 Uiso 1 1 calc R U . . .
C48 C 0.3833(2) 0.4748(2) 0.09408(11) 0.0489(7) Uani 1 1 d . . . . .
H48 H 0.419757 0.443079 0.119055 0.059 Uiso 1 1 calc R U . . .
C49 C 0.30952(19) 0.53640(17) 0.10828(9) 0.0376(5) Uani 1 1 d . . . . .
C50 C 0.2877(2) 0.5498(2) 0.16323(9) 0.0427(6) Uani 1 1 d . . . . .
H50 H 0.237619 0.600721 0.166011 0.051 Uiso 1 1 calc R U . . .
C51 C 0.2464(2) 0.4567(3) 0.18540(12) 0.0603(8) Uani 1 1 d . . . . .
H51A H 0.188831 0.438513 0.166878 0.090 Uiso 1 1 calc R U . . .
H51B H 0.230205 0.467150 0.220642 0.090 Uiso 1 1 calc R U . . .
H51C H 0.293694 0.405137 0.182815 0.090 Uiso 1 1 calc R U . . .
C52 C 0.3753(2) 0.5848(2) 0.19195(11) 0.0541(7) Uani 1 1 d . . . . .
H52A H 0.424425 0.534745 0.191512 0.081 Uiso 1 1 calc R U . . .
H52B H 0.357470 0.598930 0.226615 0.081 Uiso 1 1 calc R U . . .
H52C H 0.400145 0.643228 0.176127 0.081 Uiso 1 1 calc R U . . .
C53 C 0.2246(2) 0.6207(2) -0.02131(9) 0.0454(6) Uani 1 1 d . . . . .
H53 H 0.174123 0.660817 -0.005131 0.055 Uiso 1 1 calc R U . . .
C54 C 0.2905(3) 0.6889(3) -0.04977(12) 0.0754(11) Uani 1 1 d . . . . .
H54A H 0.317874 0.735826 -0.026469 0.113 Uiso 1 1 calc R U . . .
H54B H 0.254037 0.722775 -0.075622 0.113 Uiso 1 1 calc R U . . .
H54C H 0.341883 0.651997 -0.065485 0.113 Uiso 1 1 calc R U . . .
C55 C 0.1744(4) 0.5493(3) -0.05592(15) 0.0912(15) Uani 1 1 d . . . . .
H55A H 0.222175 0.512108 -0.074397 0.137 Uiso 1 1 calc R U . . .
H55B H 0.133980 0.584403 -0.079583 0.137 Uiso 1 1 calc R U . . .
H55C H 0.135001 0.505587 -0.035973 0.137 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 Si1 2.1661(6) . ?
As1 Zn1 2.3459(3) . ?
Zn1 N1 1.9641(17) . ?
Zn1 N2 1.9751(18) . ?
Si1 N3 1.7316(18) . ?
Si1 N4 1.7324(19) . ?
N1 C2 1.343(3) . ?
N1 C8 1.444(3) . ?
C1 C2 1.526(3) . ?
N2 C4 1.334(3) . ?
N2 C20 1.441(3) . ?
C2 C3 1.393(3) . ?
N3 C7 1.395(3) . ?
N3 C32 1.444(3) . ?
C3 C4 1.402(3) . ?
N4 C6 1.408(3) . ?
N4 C44 1.454(3) . ?
C4 C5 1.514(3) . ?
C6 C7 1.353(3) . ?
C8 C9 1.403(3) . ?
C8 C13 1.410(3) . ?
C9 C10 1.399(3) . ?
C9 C17 1.517(3) . ?
C10 C11 1.378(4) . ?
C11 C12 1.380(4) . ?
C12 C13 1.392(3) . ?
C13 C14 1.514(3) . ?
C14 C15 1.528(4) . ?
C14 C16 1.538(4) . ?
C17 C19 1.526(3) . ?
C17 C18 1.534(3) . ?
C20 C21 1.400(3) . ?
C20 C25 1.407(3) . ?
C21 C22 1.397(4) . ?
C21 C29 1.521(4) . ?
C22 C23 1.384(5) . ?
C23 C24 1.367(5) . ?
C24 C25 1.397(4) . ?
C25 C26 1.517(4) . ?
C26 C27 1.526(4) . ?
C26 C28 1.536(4) . ?
C29 C31 1.523(4) . ?
C29 C30 1.535(4) . ?
C32 C37 1.392(3) . ?
C32 C33 1.409(3) . ?
C33 C34 1.385(4) . ?
C33 C41 1.526(4) . ?
C34 C35 1.366(4) . ?
C35 C36 1.382(4) . ?
C36 C37 1.399(3) . ?
C37 C38 1.519(3) . ?
C38 C39 1.523(4) . ?
C38 C40 1.527(3) . ?
C41 C42 1.534(4) . ?
C41 C43 1.533(4) . ?
C44 C49 1.396(3) . ?
C44 C45 1.401(3) . ?
C45 C46 1.399(4) . ?
C45 C53 1.516(4) . ?
C46 C47 1.373(4) . ?
C47 C48 1.372(4) . ?
C48 C49 1.396(4) . ?
C49 C50 1.512(3) . ?
C50 C52 1.528(4) . ?
C50 C51 1.538(4) . ?
C53 C55 1.529(4) . ?
C53 C54 1.528(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si1 As1 Zn1 98.546(17) . . ?
N1 Zn1 N2 97.39(7) . . ?
N1 Zn1 As1 143.59(5) . . ?
N2 Zn1 As1 116.22(5) . . ?
N3 Si1 N4 91.02(9) . . ?
N3 Si1 As1 128.56(6) . . ?
N4 Si1 As1 139.70(7) . . ?
C2 N1 C8 116.36(17) . . ?
C2 N1 Zn1 119.91(14) . . ?
C8 N1 Zn1 122.80(13) . . ?
C4 N2 C20 117.00(18) . . ?
C4 N2 Zn1 121.54(15) . . ?
C20 N2 Zn1 121.28(13) . . ?
N1 C2 C3 125.3(2) . . ?
N1 C2 C1 119.46(19) . . ?
C3 C2 C1 115.16(19) . . ?
C7 N3 C32 121.18(18) . . ?
C7 N3 Si1 111.20(15) . . ?
C32 N3 Si1 126.80(14) . . ?
C2 C3 C4 129.1(2) . . ?
C6 N4 C44 117.17(18) . . ?
C6 N4 Si1 110.47(15) . . ?
C44 N4 Si1 129.84(16) . . ?
N2 C4 C3 123.14(19) . . ?
N2 C4 C5 120.2(2) . . ?
C3 C4 C5 116.57(19) . . ?
C7 C6 N4 113.6(2) . . ?
C6 C7 N3 113.4(2) . . ?
C9 C8 C13 120.8(2) . . ?
C9 C8 N1 120.33(19) . . ?
C13 C8 N1 118.79(19) . . ?
C10 C9 C8 118.3(2) . . ?
C10 C9 C17 119.6(2) . . ?
C8 C9 C17 122.04(19) . . ?
C11 C10 C9 121.2(2) . . ?
C10 C11 C12 120.0(2) . . ?
C11 C12 C13 121.1(2) . . ?
C12 C13 C8 118.5(2) . . ?
C12 C13 C14 119.1(2) . . ?
C8 C13 C14 122.4(2) . . ?
C13 C14 C15 110.4(2) . . ?
C13 C14 C16 112.5(2) . . ?
C15 C14 C16 109.9(2) . . ?
C9 C17 C19 112.5(2) . . ?
C9 C17 C18 110.7(2) . . ?
C19 C17 C18 110.1(2) . . ?
C21 C20 C25 121.3(2) . . ?
C21 C20 N2 120.7(2) . . ?
C25 C20 N2 118.0(2) . . ?
C20 C21 C22 117.9(2) . . ?
C20 C21 C29 121.9(2) . . ?
C22 C21 C29 120.1(2) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 120.2(3) . . ?
C23 C24 C25 121.2(3) . . ?
C24 C25 C20 118.1(3) . . ?
C24 C25 C26 120.0(2) . . ?
C20 C25 C26 121.9(2) . . ?
C25 C26 C27 113.3(3) . . ?
C25 C26 C28 111.3(2) . . ?
C27 C26 C28 111.3(3) . . ?
C21 C29 C31 109.0(2) . . ?
C21 C29 C30 112.6(2) . . ?
C31 C29 C30 110.9(2) . . ?
C37 C32 C33 122.2(2) . . ?
C37 C32 N3 119.58(19) . . ?
C33 C32 N3 118.1(2) . . ?
C34 C33 C32 117.8(2) . . ?
C34 C33 C41 118.9(2) . . ?
C32 C33 C41 123.3(2) . . ?
C35 C34 C33 121.2(2) . . ?
C34 C35 C36 120.4(2) . . ?
C35 C36 C37 121.1(3) . . ?
C32 C37 C36 117.2(2) . . ?
C32 C37 C38 123.1(2) . . ?
C36 C37 C38 119.7(2) . . ?
C37 C38 C39 111.0(2) . . ?
C37 C38 C40 111.6(2) . . ?
C39 C38 C40 111.1(2) . . ?
C33 C41 C42 111.1(3) . . ?
C33 C41 C43 111.2(2) . . ?
C42 C41 C43 112.1(3) . . ?
C49 C44 C45 121.6(2) . . ?
C49 C44 N4 119.8(2) . . ?
C45 C44 N4 118.4(2) . . ?
C46 C45 C44 117.3(2) . . ?
C46 C45 C53 119.9(2) . . ?
C44 C45 C53 122.8(2) . . ?
C47 C46 C45 121.7(2) . . ?
C48 C47 C46 120.0(3) . . ?
C47 C48 C49 120.9(3) . . ?
C44 C49 C48 118.4(2) . . ?
C44 C49 C50 122.2(2) . . ?
C48 C49 C50 119.4(2) . . ?
C49 C50 C52 111.3(2) . . ?
C49 C50 C51 110.3(2) . . ?
C52 C50 C51 112.2(2) . . ?
C45 C53 C55 111.5(3) . . ?
C45 C53 C54 110.7(3) . . ?
C55 C53 C54 112.4(3) . . ?

_refine_diff_density_max         0.519
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.054



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

data_compound_5
_database_code_depnum_ccdc_archive 'CCDC 1828203'
_audit_update_record             
;
2018-03-07 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H81 As N6 Si Zn'
_chemical_formula_sum            'C50 H81 As N6 Si Zn'
_chemical_formula_weight         934.58

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'
Zn Zn -1.5491 0.6778 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.5770(6)
_cell_length_b                   14.7552(5)
_cell_length_c                   14.8121(5)
_cell_angle_alpha                92.378(3)
_cell_angle_beta                 107.476(4)
_cell_angle_gamma                112.237(4)
_cell_volume                     2579.10(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8012
_cell_measurement_theta_min      3.1200
_cell_measurement_theta_max      73.1080

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.025
_exptl_absorpt_coefficient_mu    1.872
_shelx_estimated_absorpt_T_min   0.741
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.07699
_exptl_absorpt_correction_T_max  1.00000
_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_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            18017
_diffrn_reflns_av_unetI/netI     0.0452
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         6.365
_diffrn_reflns_theta_max         69.996
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9688
_reflns_number_gt                8302
_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    ?
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²+0.6131P] 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         9688
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.1201
_refine_ls_wR_factor_gt          0.1109
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_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 0.67868(2) 0.36992(2) 0.28628(2) 0.03720(10) Uani 1 1 d . . . . .
Zn1 Zn 0.62424(2) 0.19947(2) 0.25813(2) 0.02603(9) Uani 1 1 d . . . . .
Si1 Si 0.79781(5) 0.44184(4) 0.20729(4) 0.02464(13) Uani 1 1 d . . . . .
C40 C 0.83537(18) 0.58845(15) 0.22305(15) 0.0255(4) Uani 1 1 d . . . . .
N1 N 0.65141(15) 0.07672(12) 0.25158(13) 0.0258(4) Uani 1 1 d . . . . .
N5 N 0.79897(16) 0.64316(13) 0.27009(13) 0.0283(4) Uani 1 1 d . . . . .
N4 N 0.93138(16) 0.43731(13) 0.23105(12) 0.0276(4) Uani 1 1 d . . . . .
N2 N 0.46753(15) 0.13185(13) 0.26985(13) 0.0277(4) Uani 1 1 d . . . . .
N3 N 0.76465(16) 0.40604(14) 0.08250(13) 0.0296(4) Uani 1 1 d . . . . .
N6 N 0.90870(16) 0.65355(13) 0.18749(14) 0.0309(4) Uani 1 1 d . . . . .
C38 C 0.9752(2) 0.35369(18) 0.36893(18) 0.0432(6) Uani 1 1 d . . . . .
H38A H 0.901786 0.342369 0.375099 0.065 Uiso 1 1 calc R U . . .
H38B H 1.030370 0.361905 0.432508 0.065 Uiso 1 1 calc R U . . .
H38C H 0.967374 0.296574 0.326739 0.065 Uiso 1 1 calc R U . . .
C39 C 1.0292(2) 0.53702(17) 0.39182(17) 0.0356(5) Uani 1 1 d . . . . .
H39A H 1.054867 0.597071 0.363931 0.053 Uiso 1 1 calc R U . . .
H39B H 1.084989 0.545411 0.455087 0.053 Uiso 1 1 calc R U . . .
H39C H 0.956141 0.525858 0.398755 0.053 Uiso 1 1 calc R U . . .
C15 C 0.7330(2) 0.08848(18) 0.08876(17) 0.0355(5) Uani 1 1 d . . . . .
H15 H 0.696920 0.135511 0.093458 0.043 Uiso 1 1 calc R U . . .
C7 C 0.83353(19) 0.08743(15) 0.36218(16) 0.0302(5) Uani 1 1 d . . . . .
C6 C 0.76483(18) 0.08427(15) 0.26753(16) 0.0278(4) Uani 1 1 d . . . . .
C1 C 0.5999(2) -0.10291(15) 0.24700(17) 0.0339(5) Uani 1 1 d . . . . .
H1A H 0.642537 -0.101520 0.203756 0.051 Uiso 1 1 calc R U . . .
H1B H 0.529837 -0.163744 0.226149 0.051 Uiso 1 1 calc R U . . .
H1C H 0.645852 -0.101601 0.312667 0.051 Uiso 1 1 calc R U . . .
C12 C 0.7917(2) 0.08113(16) 0.44678(16) 0.0316(5) Uani 1 1 d . . . . .
H12 H 0.707369 0.056351 0.420538 0.038 Uiso 1 1 calc R U . . .
C45 C 0.7139(2) 0.60337(18) 0.31680(18) 0.0383(6) Uani 1 1 d . . . . .
H45 H 0.694191 0.530374 0.311385 0.046 Uiso 1 1 calc R U . . .
C23 C 0.4585(2) 0.23357(19) 0.39892(18) 0.0371(5) Uani 1 1 d . . . . .
C18 C 0.41885(19) 0.19330(17) 0.30065(17) 0.0309(5) Uani 1 1 d . . . . .
C16 C 0.6369(2) -0.0147(2) 0.04166(18) 0.0444(6) Uani 1 1 d . . . . .
H16A H 0.668594 -0.064566 0.044432 0.067 Uiso 1 1 calc R U . . .
H16B H 0.598172 -0.013830 -0.025597 0.067 Uiso 1 1 calc R U . . .
H16C H 0.582786 -0.031293 0.076132 0.067 Uiso 1 1 calc R U . . .
C4 C 0.41375(18) 0.03389(16) 0.25702(15) 0.0288(4) Uani 1 1 d . . . . .
C36 C 1.01608(19) 0.44776(16) 0.32589(16) 0.0311(5) Uani 1 1 d . . . . .
C2 C 0.57124(19) -0.01278(15) 0.24457(15) 0.0285(4) Uani 1 1 d . . . . .
C30 C 0.8419(2) 0.36934(18) 0.06976(16) 0.0354(5) Uani 1 1 d . . . . .
H30 H 0.832067 0.335480 0.009603 0.042 Uiso 1 1 calc R U . . .
C31 C 0.9304(2) 0.38573(18) 0.14881(17) 0.0347(5) Uani 1 1 d . . . . .
H31 H 0.988120 0.364135 0.149313 0.042 Uiso 1 1 calc R U . . .
C11 C 0.80574(19) 0.09080(15) 0.19031(16) 0.0297(5) Uani 1 1 d . . . . .
C10 C 0.9170(2) 0.10019(17) 0.21017(18) 0.0365(5) Uani 1 1 d . . . . .
H10 H 0.946329 0.104063 0.159075 0.044 Uiso 1 1 calc R U . . .
C3 C 0.46096(19) -0.03234(15) 0.23995(16) 0.0311(5) Uani 1 1 d . . . . .
H3 H 0.410002 -0.100557 0.222697 0.037 Uiso 1 1 calc R U . . .
C32 C 0.6554(2) 0.37864(18) 0.00378(17) 0.0351(5) Uani 1 1 d . . . . .
C9 C 0.9855(2) 0.10399(17) 0.30223(19) 0.0376(5) Uani 1 1 d . . . . .
H9 H 1.060887 0.110691 0.313750 0.045 Uiso 1 1 calc R U . . .
C19 C 0.3371(2) 0.21609(19) 0.23328(18) 0.0392(6) Uani 1 1 d . . . . .
C34 C 0.6023(2) 0.44821(19) 0.02447(19) 0.0399(6) Uani 1 1 d . . . . .
H34A H 0.591692 0.442004 0.086873 0.060 Uiso 1 1 calc R U . . .
H34B H 0.528789 0.430255 -0.026004 0.060 Uiso 1 1 calc R U . . .
H34C H 0.652328 0.517002 0.025812 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8508(2) 0.74277(16) 0.26360(19) 0.0369(5) Uani 1 1 d . . . . .
C8 C 0.9440(2) 0.09803(16) 0.37670(18) 0.0342(5) Uani 1 1 d . . . . .
H8 H 0.991753 0.101205 0.439678 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8002(2) 0.12259(19) 0.02090(19) 0.0432(6) Uani 1 1 d . . . . .
H17A H 0.865037 0.186202 0.051458 0.065 Uiso 1 1 calc R U . . .
H17B H 0.751342 0.130767 -0.039112 0.065 Uiso 1 1 calc R U . . .
H17C H 0.827372 0.072657 0.006901 0.065 Uiso 1 1 calc R U . . .
C42 C 0.9189(2) 0.74972(16) 0.2127(2) 0.0395(6) Uani 1 1 d . . . . .
C14 C 0.8206(2) 0.0076(2) 0.50912(19) 0.0417(6) Uani 1 1 d . . . . .
H14A H 0.792309 -0.057237 0.468498 0.063 Uiso 1 1 calc R U . . .
H14B H 0.785038 0.000450 0.558529 0.063 Uiso 1 1 calc R U . . .
H14C H 0.902922 0.032856 0.540001 0.063 Uiso 1 1 calc R U . . .
C13 C 0.8385(3) 0.18373(19) 0.50888(19) 0.0444(6) Uani 1 1 d . . . . .
H13A H 0.921395 0.211318 0.533074 0.067 Uiso 1 1 calc R U . . .
H13B H 0.810680 0.177335 0.563201 0.067 Uiso 1 1 calc R U . . .
H13C H 0.813245 0.228165 0.470082 0.067 Uiso 1 1 calc R U . . .
C5 C 0.2961(2) -0.01389(18) 0.26264(19) 0.0394(5) Uani 1 1 d . . . . .
H5A H 0.285309 0.032182 0.304328 0.059 Uiso 1 1 calc R U . . .
H5B H 0.287032 -0.075152 0.289132 0.059 Uiso 1 1 calc R U . . .
H5C H 0.239843 -0.029666 0.198091 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5755(2) 0.27052(19) -0.0025(2) 0.0440(6) Uani 1 1 d . . . . .
H33A H 0.609821 0.226206 -0.015910 0.066 Uiso 1 1 calc R U . . .
H33B H 0.503294 0.254132 -0.054195 0.066 Uiso 1 1 calc R U . . .
H33C H 0.562194 0.262079 0.058745 0.066 Uiso 1 1 calc R U . . .
C48 C 0.9676(2) 0.62637(18) 0.12841(18) 0.0362(5) Uani 1 1 d . . . . .
H48 H 0.945978 0.553195 0.124444 0.043 Uiso 1 1 calc R U . . .
C37 C 1.1310(2) 0.4660(2) 0.31684(19) 0.0429(6) Uani 1 1 d . . . . .
H37A H 1.126494 0.405362 0.282914 0.064 Uiso 1 1 calc R U . . .
H37B H 1.188406 0.484245 0.381097 0.064 Uiso 1 1 calc R U . . .
H37C H 1.151764 0.520195 0.280702 0.064 Uiso 1 1 calc R U . . .
C24 C 0.2964(2) 0.1788(2) 0.12679(19) 0.0449(6) Uani 1 1 d . . . . .
H24 H 0.331925 0.132816 0.116484 0.054 Uiso 1 1 calc R U . . .
C43 C 0.8347(3) 0.82592(19) 0.3103(3) 0.0574(8) Uani 1 1 d . . . . .
H43A H 0.877951 0.841324 0.379319 0.086 Uiso 1 1 calc R U . . .
H43B H 0.754194 0.805696 0.300703 0.086 Uiso 1 1 calc R U . . .
H43C H 0.861488 0.885017 0.281403 0.086 Uiso 1 1 calc R U . . .
C27 C 0.5474(2) 0.2107(2) 0.47245(18) 0.0415(6) Uani 1 1 d . . . . .
H27 H 0.586260 0.185292 0.436662 0.050 Uiso 1 1 calc R U . . .
C22 C 0.4114(3) 0.2930(3) 0.4288(2) 0.0576(8) Uani 1 1 d . . . . .
H22 H 0.435520 0.319054 0.495231 0.069 Uiso 1 1 calc R U . . .
C49 C 1.0957(2) 0.6770(2) 0.1751(2) 0.0480(7) Uani 1 1 d . . . . .
H49A H 1.122474 0.746426 0.165913 0.072 Uiso 1 1 calc R U . . .
H49B H 1.130374 0.642461 0.145571 0.072 Uiso 1 1 calc R U . . .
H49C H 1.116712 0.674672 0.244080 0.072 Uiso 1 1 calc R U . . .
C35 C 0.6735(2) 0.3908(2) -0.09305(18) 0.0488(7) Uani 1 1 d . . . . .
H35A H 0.732498 0.456897 -0.087309 0.073 Uiso 1 1 calc R U . . .
H35B H 0.602696 0.383498 -0.142138 0.073 Uiso 1 1 calc R U . . .
H35C H 0.697005 0.339799 -0.111607 0.073 Uiso 1 1 calc R U . . .
C20 C 0.2940(3) 0.2766(3) 0.2672(2) 0.0578(8) Uani 1 1 d . . . . .
H20 H 0.238295 0.292260 0.222849 0.069 Uiso 1 1 calc R U . . .
C50 C 0.9255(3) 0.6441(2) 0.0256(2) 0.0529(7) Uani 1 1 d . . . . .
H50A H 0.842506 0.615890 0.001621 0.079 Uiso 1 1 calc R U . . .
H50B H 0.951801 0.612042 -0.015642 0.079 Uiso 1 1 calc R U . . .
H50C H 0.955039 0.715730 0.024951 0.079 Uiso 1 1 calc R U . . .
C26 C 0.3355(3) 0.2658(3) 0.0741(2) 0.0621(9) Uani 1 1 d . . . . .
H26A H 0.296122 0.308721 0.077814 0.093 Uiso 1 1 calc R U . . .
H26B H 0.317969 0.239921 0.006511 0.093 Uiso 1 1 calc R U . . .
H26C H 0.417342 0.304377 0.104215 0.093 Uiso 1 1 calc R U . . .
C47 C 0.6051(2) 0.6137(3) 0.2650(2) 0.0611(8) Uani 1 1 d . . . . .
H47A H 0.617220 0.683585 0.276820 0.092 Uiso 1 1 calc R U . . .
H47B H 0.545510 0.573168 0.288807 0.092 Uiso 1 1 calc R U . . .
H47C H 0.582307 0.591070 0.195797 0.092 Uiso 1 1 calc R U . . .
C44 C 0.9937(3) 0.8425(2) 0.1887(3) 0.0644(9) Uani 1 1 d . . . . .
H44A H 0.968029 0.895288 0.196282 0.097 Uiso 1 1 calc R U . . .
H44B H 0.990083 0.829724 0.122114 0.097 Uiso 1 1 calc R U . . .
H44C H 1.071846 0.863465 0.232065 0.097 Uiso 1 1 calc R U . . .
C25 C 0.1676(3) 0.1207(2) 0.0841(2) 0.0581(8) Uani 1 1 d . . . . .
H25A H 0.143670 0.066039 0.118998 0.087 Uiso 1 1 calc R U . . .
H25B H 0.146084 0.093640 0.016105 0.087 Uiso 1 1 calc R U . . .
H25C H 0.130711 0.165232 0.089862 0.087 Uiso 1 1 calc R U . . .
C29 C 0.6372(3) 0.3029(3) 0.5439(2) 0.0659(9) Uani 1 1 d . . . . .
H29A H 0.669293 0.354872 0.508955 0.099 Uiso 1 1 calc R U . . .
H29B H 0.697337 0.286516 0.585086 0.099 Uiso 1 1 calc R U . . .
H29C H 0.602873 0.326840 0.583596 0.099 Uiso 1 1 calc R U . . .
C21 C 0.3300(3) 0.3146(3) 0.3635(2) 0.0711(11) Uani 1 1 d . . . . .
H21 H 0.299040 0.355686 0.385007 0.085 Uiso 1 1 calc R U . . .
C28 C 0.4934(3) 0.1293(3) 0.5232(3) 0.0908(15) Uani 1 1 d . . . . .
H28A H 0.453066 0.151316 0.557997 0.136 Uiso 1 1 calc R U . . .
H28B H 0.552165 0.114545 0.568739 0.136 Uiso 1 1 calc R U . . .
H28C H 0.439796 0.069327 0.475749 0.136 Uiso 1 1 calc R U . . .
C46 C 0.7587(4) 0.6448(4) 0.4231(2) 0.0983(17) Uani 1 1 d . . . . .
H46A H 0.839560 0.659494 0.449307 0.147 Uiso 1 1 calc R U . . .
H46B H 0.717726 0.595822 0.456127 0.147 Uiso 1 1 calc R U . . .
H46C H 0.747800 0.706021 0.432660 0.147 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 Si1 2.2476(6) . ?
As1 Zn1 2.3165(4) . ?
Zn1 N1 1.9846(16) . ?
Zn1 N2 2.0451(19) . ?
Si1 N4 1.7684(19) . ?
Si1 N3 1.7713(19) . ?
Si1 C40 2.012(2) . ?
C40 N6 1.351(3) . ?
C40 N5 1.358(3) . ?
N1 C2 1.331(3) . ?
N1 C6 1.445(3) . ?
N5 C41 1.391(3) . ?
N5 C45 1.469(3) . ?
N4 C31 1.403(3) . ?
N4 C36 1.482(3) . ?
N2 C4 1.324(3) . ?
N2 C18 1.438(3) . ?
N3 C30 1.403(3) . ?
N3 C32 1.480(3) . ?
N6 C42 1.396(3) . ?
N6 C48 1.483(3) . ?
C38 C36 1.531(3) . ?
C39 C36 1.527(3) . ?
C15 C11 1.522(3) . ?
C15 C17 1.530(4) . ?
C15 C16 1.539(3) . ?
C7 C8 1.396(3) . ?
C7 C6 1.419(3) . ?
C7 C12 1.516(3) . ?
C6 C11 1.406(3) . ?
C1 C2 1.519(3) . ?
C12 C13 1.532(3) . ?
C12 C14 1.540(3) . ?
C45 C46 1.512(4) . ?
C45 C47 1.514(4) . ?
C23 C22 1.392(4) . ?
C23 C18 1.406(3) . ?
C23 C27 1.519(3) . ?
C18 C19 1.410(3) . ?
C4 C3 1.407(3) . ?
C4 C5 1.512(3) . ?
C36 C37 1.528(4) . ?
C2 C3 1.393(3) . ?
C30 C31 1.336(3) . ?
C11 C10 1.399(3) . ?
C10 C9 1.386(4) . ?
C32 C34 1.528(3) . ?
C32 C33 1.533(4) . ?
C32 C35 1.533(4) . ?
C9 C8 1.373(4) . ?
C19 C20 1.388(4) . ?
C19 C24 1.507(4) . ?
C41 C42 1.337(4) . ?
C41 C43 1.502(3) . ?
C42 C44 1.496(3) . ?
C48 C49 1.520(4) . ?
C48 C50 1.529(4) . ?
C24 C25 1.532(4) . ?
C24 C26 1.535(4) . ?
C27 C28 1.511(4) . ?
C27 C29 1.519(4) . ?
C22 C21 1.382(4) . ?
C20 C21 1.377(5) . ?

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
Si1 As1 Zn1 109.072(19) . . ?
N1 Zn1 N2 95.46(7) . . ?
N1 Zn1 As1 154.53(5) . . ?
N2 Zn1 As1 108.18(5) . . ?
N4 Si1 N3 90.43(9) . . ?
N4 Si1 C40 103.35(9) . . ?
N3 Si1 C40 103.76(9) . . ?
N4 Si1 As1 123.79(6) . . ?
N3 Si1 As1 123.09(7) . . ?
C40 Si1 As1 109.09(7) . . ?
N6 C40 N5 105.98(18) . . ?
N6 C40 Si1 123.79(16) . . ?
N5 C40 Si1 130.21(16) . . ?
C2 N1 C6 117.67(17) . . ?
C2 N1 Zn1 122.14(15) . . ?
C6 N1 Zn1 119.68(13) . . ?
C40 N5 C41 109.52(19) . . ?
C40 N5 C45 125.58(18) . . ?
C41 N5 C45 124.84(19) . . ?
C31 N4 C36 119.81(18) . . ?
C31 N4 Si1 108.61(15) . . ?
C36 N4 Si1 127.83(15) . . ?
C4 N2 C18 119.20(19) . . ?
C4 N2 Zn1 122.18(15) . . ?
C18 N2 Zn1 118.42(14) . . ?
C30 N3 C32 118.98(18) . . ?
C30 N3 Si1 108.55(14) . . ?
C32 N3 Si1 128.54(16) . . ?
C40 N6 C42 110.04(19) . . ?
C40 N6 C48 124.91(18) . . ?
C42 N6 C48 125.0(2) . . ?
C11 C15 C17 113.7(2) . . ?
C11 C15 C16 112.92(19) . . ?
C17 C15 C16 108.1(2) . . ?
C8 C7 C6 117.8(2) . . ?
C8 C7 C12 119.6(2) . . ?
C6 C7 C12 122.5(2) . . ?
C11 C6 C7 121.5(2) . . ?
C11 C6 N1 119.81(19) . . ?
C7 C6 N1 118.7(2) . . ?
C7 C12 C13 111.2(2) . . ?
C7 C12 C14 112.29(19) . . ?
C13 C12 C14 110.1(2) . . ?
N5 C45 C46 113.1(3) . . ?
N5 C45 C47 112.2(2) . . ?
C46 C45 C47 112.0(2) . . ?
C22 C23 C18 118.4(2) . . ?
C22 C23 C27 119.9(2) . . ?
C18 C23 C27 121.7(2) . . ?
C23 C18 C19 120.9(2) . . ?
C23 C18 N2 118.3(2) . . ?
C19 C18 N2 120.7(2) . . ?
N2 C4 C3 123.6(2) . . ?
N2 C4 C5 120.9(2) . . ?
C3 C4 C5 115.5(2) . . ?
N4 C36 C39 108.04(17) . . ?
N4 C36 C37 111.02(19) . . ?
C39 C36 C37 108.69(19) . . ?
N4 C36 C38 109.86(18) . . ?
C39 C36 C38 109.6(2) . . ?
C37 C36 C38 109.6(2) . . ?
N1 C2 C3 125.51(19) . . ?
N1 C2 C1 119.5(2) . . ?
C3 C2 C1 114.92(19) . . ?
C31 C30 N3 114.8(2) . . ?
C30 C31 N4 114.8(2) . . ?
C10 C11 C6 117.4(2) . . ?
C10 C11 C15 120.7(2) . . ?
C6 C11 C15 121.8(2) . . ?
C9 C10 C11 121.9(2) . . ?
C2 C3 C4 129.6(2) . . ?
N3 C32 C34 108.08(18) . . ?
N3 C32 C33 110.68(19) . . ?
C34 C32 C33 109.8(2) . . ?
N3 C32 C35 110.8(2) . . ?
C34 C32 C35 108.8(2) . . ?
C33 C32 C35 108.7(2) . . ?
C8 C9 C10 119.7(2) . . ?
C20 C19 C18 118.1(2) . . ?
C20 C19 C24 119.2(2) . . ?
C18 C19 C24 122.8(2) . . ?
C42 C41 N5 107.7(2) . . ?
C42 C41 C43 127.6(2) . . ?
N5 C41 C43 124.7(2) . . ?
C9 C8 C7 121.7(2) . . ?
C41 C42 N6 106.8(2) . . ?
C41 C42 C44 126.9(2) . . ?
N6 C42 C44 126.3(3) . . ?
N6 C48 C49 112.2(2) . . ?
N6 C48 C50 110.8(2) . . ?
C49 C48 C50 113.1(2) . . ?
C19 C24 C25 112.6(2) . . ?
C19 C24 C26 110.2(3) . . ?
C25 C24 C26 110.3(2) . . ?
C28 C27 C29 111.3(3) . . ?
C28 C27 C23 111.1(2) . . ?
C29 C27 C23 112.1(2) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C20 C19 121.6(3) . . ?
C20 C21 C22 119.9(3) . . ?

_refine_diff_density_max         0.592
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.064

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
