# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_ld210111Sb1
_database_code_depnum_ccdc_archive 'CCDC 2192911'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H45 N2 O4 Sb'
_chemical_formula_weight         715.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   10.0390(4)
_cell_length_b                   11.2202(4)
_cell_length_c                   17.4320(6)
_cell_angle_alpha                102.590(2)
_cell_angle_beta                 97.846(2)
_cell_angle_gamma                107.829(2)
_cell_volume                     1780.10(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    57227
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_F_000             740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.354
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6057
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.812
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            57227
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.259
_diffrn_reflns_theta_max         27.603
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8216
_reflns_number_gt                6656
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'

_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)+(0.0223P)²+2.1658P] 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         8216
_refine_ls_number_parameters     419
_refine_ls_number_restraints     381
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.0826
_refine_ls_wR_factor_gt          0.0762
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.057
_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
Sb1 Sb 0.47155(2) 0.58922(2) 0.71596(2) 0.02314(7) Uani 1 1 d . . . . .
O1 O 0.2575(3) 0.8899(2) 0.86914(15) 0.0423(6) Uani 1 1 d . . . . .
N1 N 0.3925(3) 0.5267(2) 0.80815(15) 0.0249(6) Uani 1 1 d . . . . .
C1 C 0.6518(3) 0.6947(3) 0.81419(17) 0.0213(6) Uani 1 1 d . . . . .
O2 O 0.3682(3) 0.8416(2) 0.97255(14) 0.0352(6) Uani 1 1 d . . . . .
N2 N 0.7344(3) 0.7224(2) 0.67137(15) 0.0235(5) Uani 1 1 d . . . . .
C2 C 0.6070(3) 0.7007(3) 0.88644(17) 0.0210(6) Uani 1 1 d . . . . .
C3 C 0.7081(3) 0.7573(3) 0.95819(19) 0.0274(7) Uani 1 1 d . . . . .
H3 H 0.679282 0.761736 1.008108 0.033 Uiso 1 1 calc R U . . .
O3 O 0.4328(3) 0.9415(2) 0.73147(17) 0.0484(7) Uani 1 1 d . . . . .
C4 C 0.8526(4) 0.8077(3) 0.9568(2) 0.0328(7) Uani 1 1 d . . . . .
H4 H 0.922303 0.844111 1.006039 0.039 Uiso 1 1 calc R U . . .
O4 O 0.2270(2) 0.7763(2) 0.67321(14) 0.0347(5) Uani 1 1 d . . . . .
C5 C 0.8962(3) 0.8058(3) 0.8850(2) 0.0305(7) Uani 1 1 d . . . . .
H5 H 0.994955 0.842267 0.884987 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7943(3) 0.7498(3) 0.81220(18) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.4428(3) 0.6454(3) 0.87447(18) 0.0224(6) Uani 1 1 d . . . . .
H7 H 0.411696 0.630302 0.924702 0.027 Uiso 1 1 calc R U . . .
C8 C 0.3865(3) 0.7448(3) 0.84346(18) 0.0233(6) Uani 1 1 d . . . . .
C9 C 0.3913(3) 0.7442(3) 0.76747(19) 0.0248(6) Uani 1 1 d . . . . .
C10 C 0.3303(3) 0.8332(3) 0.8947(2) 0.0280(7) Uani 1 1 d . . . . .
C11 C 0.3136(5) 0.9235(4) 1.0265(2) 0.0470(10) Uani 1 1 d . . . . .
H11A H 0.329804 1.006466 1.013058 0.071 Uiso 1 1 calc R U . . .
H11B H 0.363466 0.939929 1.082227 0.071 Uiso 1 1 calc R U . . .
H11C H 0.210573 0.879578 1.020747 0.071 Uiso 1 1 calc R U . . .
C12 C 0.3536(3) 0.8337(3) 0.7248(2) 0.0284(7) Uani 1 1 d . . . . .
C13 C 0.1855(4) 0.8571(4) 0.6270(2) 0.0444(9) Uani 1 1 d . . . . .
H13A H 0.256091 0.883262 0.594704 0.067 Uiso 1 1 calc R U . . .
H13B H 0.181277 0.934880 0.663838 0.067 Uiso 1 1 calc R U . . .
H13C H 0.090950 0.807832 0.591361 0.067 Uiso 1 1 calc R U . . .
C14 C 0.3136(3) 0.4032(3) 0.81596(17) 0.0228(6) Uani 1 1 d . . . . .
C15 C 0.3748(3) 0.3047(3) 0.80883(18) 0.0270(7) Uani 1 1 d . . . . .
C16 C 0.2926(4) 0.1824(3) 0.8138(2) 0.0343(8) Uani 1 1 d . . . . .
H16 H 0.331443 0.114491 0.807385 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1579(4) 0.1584(3) 0.8278(2) 0.0379(8) Uani 1 1 d . . . . .
H17 H 0.104329 0.074662 0.831528 0.046 Uiso 1 1 calc R U . . .
C18 C 0.0988(4) 0.2560(3) 0.8366(2) 0.0368(8) Uani 1 1 d . . . . .
H18 H 0.005594 0.238998 0.847365 0.044 Uiso 1 1 calc R U . . .
C19 C 0.1744(3) 0.3787(3) 0.82972(18) 0.0267(7) Uani 1 1 d . . . . .
C20 C 0.5262(4) 0.3290(3) 0.7970(2) 0.0334(8) Uani 1 1 d . . . . .
H20 H 0.574641 0.424958 0.807371 0.040 Uiso 1 1 calc R U . . .
C21 C 0.6116(5) 0.2828(5) 0.8556(3) 0.0700(14) Uani 1 1 d . . . . .
H21A H 0.573390 0.187474 0.842131 0.105 Uiso 1 1 calc R U . . .
H21B H 0.604143 0.319404 0.910622 0.105 Uiso 1 1 calc R U . . .
H21C H 0.712498 0.311680 0.851915 0.105 Uiso 1 1 calc R U . . .
C22 C 0.5269(4) 0.2633(4) 0.7108(2) 0.0454(9) Uani 1 1 d . . . . .
H22A H 0.473491 0.294703 0.673296 0.068 Uiso 1 1 calc R U . . .
H22B H 0.481740 0.168731 0.699689 0.068 Uiso 1 1 calc R U . . .
H22C H 0.626061 0.284196 0.704039 0.068 Uiso 1 1 calc R U . . .
C23 C 0.1036(4) 0.4806(3) 0.8355(2) 0.0343(8) Uani 1 1 d . . . . .
H23 H 0.172526 0.560117 0.827266 0.041 Uiso 1 1 calc R U . . .
C24 C 0.0693(5) 0.5194(4) 0.9174(2) 0.0576(11) Uani 1 1 d . . . . .
H24A H 0.028088 0.588386 0.919022 0.086 Uiso 1 1 calc R U . . .
H24B H 0.157384 0.551256 0.959294 0.086 Uiso 1 1 calc R U . . .
H24C H 0.000179 0.443613 0.926684 0.086 Uiso 1 1 calc R U . . .
C25 C -0.0316(5) 0.4352(5) 0.7695(3) 0.0641(13) Uani 1 1 d . . . . .
H25A H -0.007012 0.417637 0.716717 0.096 Uiso 1 1 calc R U . . .
H25B H -0.074608 0.503279 0.774456 0.096 Uiso 1 1 calc R U . . .
H25C H -0.100154 0.355534 0.774999 0.096 Uiso 1 1 calc R U . . .
C26 C 0.8321(3) 0.7507(3) 0.73338(19) 0.0260(7) Uani 1 1 d . . . . .
H26 H 0.929524 0.772415 0.729201 0.031 Uiso 1 1 calc R U . . .
C27 C 0.7682(3) 0.7199(3) 0.59424(18) 0.0240(6) Uani 1 1 d . . . . .
C28 C 0.7765(3) 0.6068(3) 0.54631(18) 0.0220(6) Uani 1 1 d . . . . .
C29 C 0.8036(3) 0.6077(3) 0.47035(18) 0.0265(7) Uani 1 1 d . . . . .
H29 H 0.810488 0.531663 0.436941 0.032 Uiso 1 1 calc R U . . .
C30 C 0.8207(3) 0.7156(3) 0.44214(19) 0.0315(7) Uani 1 1 d . . . . .
H30 H 0.840854 0.714258 0.390345 0.038 Uiso 1 1 calc R U . . .
C31 C 0.8083(4) 0.8256(3) 0.4896(2) 0.0389(9) Uani 1 1 d . . . . .
H31 H 0.819433 0.899754 0.469816 0.047 Uiso 1 1 calc R U . . .
C32 C 0.7800(4) 0.8302(3) 0.5660(2) 0.0355(8) Uani 1 1 d . . . . .
C33 C 0.7488(3) 0.4820(3) 0.57242(19) 0.0268(7) Uani 1 1 d . . . . .
H33 H 0.744421 0.503012 0.630586 0.032 Uiso 1 1 calc R U . . .
C34 C 0.6052(4) 0.3801(3) 0.5246(2) 0.0452(10) Uani 1 1 d . . . . .
H34A H 0.528457 0.415623 0.531818 0.068 Uiso 1 1 calc R U . . .
H34B H 0.587452 0.302153 0.543933 0.068 Uiso 1 1 calc R U . . .
H34C H 0.607450 0.357242 0.467358 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8692(4) 0.4278(4) 0.5638(2) 0.0473(10) Uani 1 1 d . . . . .
H35A H 0.874834 0.405462 0.507071 0.071 Uiso 1 1 calc R U . . .
H35B H 0.850100 0.349575 0.582963 0.071 Uiso 1 1 calc R U . . .
H35C H 0.960385 0.493441 0.595897 0.071 Uiso 1 1 calc R U . . .
C36 C 0.7611(6) 0.9498(4) 0.6160(2) 0.0534(11) Uani 1 1 d . . . . .
H36 H 0.741100 0.940118 0.669382 0.064 Uiso 1 1 calc R U . A 1
C37 C 0.6424(8) 0.9908(6) 0.5661(5) 0.0625(14) Uani 0.689(6) 1 d . . P B 1
H37A H 0.678487 1.020998 0.521706 0.094 Uiso 0.689(6) 1 calc R U P B 1
H37B H 0.623094 1.060956 0.602002 0.094 Uiso 0.689(6) 1 calc R U P B 1
H37C H 0.553641 0.915339 0.544342 0.094 Uiso 0.689(6) 1 calc R U P B 1
C38 C 0.8967(8) 1.0774(6) 0.6245(5) 0.0625(14) Uani 0.689(6) 1 d . . P B 1
H38A H 0.898990 1.093952 0.571674 0.094 Uiso 0.689(6) 1 calc R U P B 1
H38B H 0.985139 1.063737 0.644947 0.094 Uiso 0.689(6) 1 calc R U P B 1
H38C H 0.888547 1.152465 0.662065 0.094 Uiso 0.689(6) 1 calc R U P B 1
C37A C 0.6365(18) 0.9530(14) 0.6103(11) 0.0625(14) Uani 0.311(6) 1 d . . P B 2
H37D H 0.575943 0.878991 0.625482 0.094 Uiso 0.311(6) 1 calc R U P B 2
H37E H 0.596986 0.948026 0.554572 0.094 Uiso 0.311(6) 1 calc R U P B 2
H37F H 0.639120 1.034467 0.646227 0.094 Uiso 0.311(6) 1 calc R U P B 2
C38A C 0.8683(18) 1.0333(14) 0.6680(10) 0.0625(14) Uani 0.311(6) 1 d . . P B 2
H38D H 0.840730 1.105017 0.695652 0.094 Uiso 0.311(6) 1 calc R U P B 2
H38E H 0.945678 1.067138 0.641257 0.094 Uiso 0.311(6) 1 calc R U P B 2
H38F H 0.901417 0.992335 0.707326 0.094 Uiso 0.311(6) 1 calc R U P B 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
Sb1 N1 2.050(2) . ?
Sb1 C1 2.137(3) . ?
Sb1 C9 2.203(3) . ?
O1 C10 1.206(4) . ?
N1 C14 1.416(4) . ?
N1 C7 1.457(4) . ?
C1 C6 1.382(4) . ?
C1 C2 1.389(4) . ?
O2 C10 1.333(4) . ?
O2 C11 1.451(4) . ?
N2 C26 1.265(4) . ?
N2 C27 1.428(4) . ?
C2 C3 1.382(4) . ?
C2 C7 1.539(4) . ?
C3 C4 1.392(5) . ?
C3 H3 0.9500 . ?
O3 C12 1.197(4) . ?
C4 C5 1.378(5) . ?
C4 H4 0.9500 . ?
O4 C12 1.331(4) . ?
O4 C13 1.450(4) . ?
C5 C6 1.398(4) . ?
C5 H5 0.9500 . ?
C6 C26 1.476(4) . ?
C7 C8 1.555(4) . ?
C7 H7 1.0000 . ?
C8 C9 1.331(4) . ?
C8 C10 1.482(4) . ?
C9 C12 1.479(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.404(4) . ?
C14 C15 1.411(4) . ?
C15 C16 1.396(4) . ?
C15 C20 1.511(5) . ?
C16 C17 1.362(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.387(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.394(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.513(4) . ?
C20 C21 1.520(5) . ?
C20 C22 1.525(5) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.517(5) . ?
C23 C25 1.523(5) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 0.9500 . ?
C27 C28 1.392(4) . ?
C27 C32 1.408(4) . ?
C28 C29 1.389(4) . ?
C28 C33 1.523(4) . ?
C29 C30 1.375(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(5) . ?
C31 H31 0.9500 . ?
C32 C36 1.512(5) . ?
C33 C35 1.521(5) . ?
C33 C34 1.525(5) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37A 1.254(16) . ?
C36 C38A 1.266(15) . ?
C36 C38 1.608(8) . ?
C36 C37 1.618(9) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 C1 79.52(11) . . ?
N1 Sb1 C9 78.32(10) . . ?
C1 Sb1 C9 83.26(11) . . ?
C14 N1 C7 123.1(2) . . ?
C14 N1 Sb1 133.73(19) . . ?
C7 N1 Sb1 103.15(17) . . ?
C6 C1 C2 121.7(3) . . ?
C6 C1 Sb1 128.8(2) . . ?
C2 C1 Sb1 109.5(2) . . ?
C10 O2 C11 115.2(3) . . ?
C26 N2 C27 120.8(3) . . ?
C3 C2 C1 119.2(3) . . ?
C3 C2 C7 127.9(3) . . ?
C1 C2 C7 112.8(3) . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 121.1(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C12 O4 C13 114.9(3) . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.7(3) . . ?
C1 C6 C26 118.6(3) . . ?
C5 C6 C26 122.7(3) . . ?
N1 C7 C2 106.6(2) . . ?
N1 C7 C8 106.3(2) . . ?
C2 C7 C8 105.7(2) . . ?
N1 C7 H7 112.6 . . ?
C2 C7 H7 112.6 . . ?
C8 C7 H7 112.6 . . ?
C9 C8 C10 122.3(3) . . ?
C9 C8 C7 115.4(3) . . ?
C10 C8 C7 122.3(3) . . ?
C8 C9 C12 126.5(3) . . ?
C8 C9 Sb1 108.2(2) . . ?
C12 C9 Sb1 125.3(2) . . ?
O1 C10 O2 123.9(3) . . ?
O1 C10 C8 124.2(3) . . ?
O2 C10 C8 111.9(3) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.2(3) . . ?
O3 C12 C9 123.6(3) . . ?
O4 C12 C9 111.9(3) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.3(3) . . ?
C19 C14 N1 120.0(3) . . ?
C15 C14 N1 119.8(3) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C20 119.8(3) . . ?
C14 C15 C20 121.7(3) . . ?
C17 C16 C15 121.5(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.1(3) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.9(3) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 118.7(3) . . ?
C18 C19 C23 119.4(3) . . ?
C14 C19 C23 121.9(3) . . ?
C15 C20 C21 111.7(3) . . ?
C15 C20 C22 111.1(3) . . ?
C21 C20 C22 109.7(3) . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 112.5(3) . . ?
C19 C23 C25 111.3(3) . . ?
C24 C23 C25 110.0(3) . . ?
C19 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N2 C26 C6 119.8(3) . . ?
N2 C26 H26 120.1 . . ?
C6 C26 H26 120.1 . . ?
C28 C27 C32 121.6(3) . . ?
C28 C27 N2 120.1(3) . . ?
C32 C27 N2 118.0(3) . . ?
C29 C28 C27 117.8(3) . . ?
C29 C28 C33 119.7(3) . . ?
C27 C28 C33 122.4(3) . . ?
C30 C29 C28 121.9(3) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C31 119.5(3) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C30 C31 C32 121.3(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 117.8(3) . . ?
C31 C32 C36 120.7(3) . . ?
C27 C32 C36 121.5(3) . . ?
C35 C33 C28 111.5(3) . . ?
C35 C33 C34 110.4(3) . . ?
C28 C33 C34 110.7(3) . . ?
C35 C33 H33 108.0 . . ?
C28 C33 H33 108.0 . . ?
C34 C33 H33 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37A C36 C38A 123.4(11) . . ?
C37A C36 C32 117.7(8) . . ?
C38A C36 C32 118.3(8) . . ?
C32 C36 C38 110.3(4) . . ?
C32 C36 C37 111.3(4) . . ?
C38 C36 C37 97.0(4) . . ?
C32 C36 H36 112.4 . . ?
C38 C36 H36 112.4 . . ?
C37 C36 H36 112.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.095



####################################################################### 
# 
# 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_ld210222Bi1
_database_code_depnum_ccdc_archive 'CCDC 2192912'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H45 Bi N2 O4'
_chemical_formula_sum            'C38 H45 Bi N2 O4'
_chemical_formula_weight         802.74

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   22.8568(7)
_cell_length_b                   10.9255(4)
_cell_length_c                   28.4085(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7094.2(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    65003
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             3216
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    5.011
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6121
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.821
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            65003
_diffrn_reflns_av_unetI/netI     0.1513
_diffrn_reflns_av_R_equivalents  0.1668
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         27.524
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             16139
_reflns_number_gt                10821
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.961
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²+4.5740P] 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 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.450(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         16139
_refine_ls_number_parameters     827
_refine_ls_number_restraints     809
_refine_ls_R_factor_all          0.1213
_refine_ls_R_factor_gt           0.0632
_refine_ls_wR_factor_ref         0.0928
_refine_ls_wR_factor_gt          0.0810
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      0.987
_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
Bi1 Bi 0.33014(2) 0.57423(5) 0.57117(2) 0.01155(11) Uani 1 1 d . . . . .
O1 O 0.2734(5) 0.8327(11) 0.4841(4) 0.025(3) Uani 1 1 d . . . . .
N1 N 0.4236(4) 0.5689(11) 0.5652(4) 0.015(2) Uani 1 1 d . . . . .
C1 C 0.3578(7) 0.7299(15) 0.6186(5) 0.011(3) Uani 1 1 d . U . . .
Bi2 Bi 0.34985(2) 0.43258(5) 0.43316(2) 0.01194(12) Uani 1 1 d . . . . .
O2 O 0.3149(4) 0.6976(9) 0.4350(4) 0.019(2) Uani 1 1 d . . . . .
N2 N 0.2457(5) 0.6496(12) 0.6542(4) 0.016(3) Uani 1 1 d . U . . .
C2 C 0.4136(6) 0.7690(14) 0.6056(5) 0.009(3) Uani 1 1 d . U . . .
O3 O 0.4031(5) 0.9027(10) 0.4594(4) 0.027(3) Uani 1 1 d . . . . .
C3 C 0.4426(7) 0.8588(14) 0.6303(5) 0.015(3) Uani 1 1 d . . . . .
H3 H 0.480251 0.885772 0.620665 0.019 Uiso 1 1 calc R U . . .
O4 O 0.4864(5) 0.8817(11) 0.5001(4) 0.037(3) Uani 1 1 d . . . . .
C4 C 0.4151(8) 0.9104(15) 0.6705(5) 0.022(4) Uani 1 1 d . . . . .
H4 H 0.434036 0.972818 0.688067 0.026 Uiso 1 1 calc R U . . .
C5 C 0.3607(7) 0.8689(16) 0.6837(6) 0.021(4) Uani 1 1 d . . . . .
H5 H 0.342510 0.903085 0.710723 0.025 Uiso 1 1 calc R U . . .
O5 O 0.4056(5) 0.1730(10) 0.5214(4) 0.021(3) Uani 1 1 d . . . . .
C6 C 0.3317(6) 0.7789(15) 0.6586(6) 0.012(3) Uani 1 1 d . U . . .
O6 O 0.3637(4) 0.3077(10) 0.5699(4) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.4380(6) 0.7016(13) 0.5629(5) 0.013(3) Uani 1 1 d . . . . .
H7 H 0.481199 0.714063 0.560225 0.015 Uiso 1 1 calc R U . . .
O7 O 0.2765(5) 0.1045(10) 0.5457(4) 0.027(3) Uani 1 1 d . . . . .
C8 C 0.4065(7) 0.7529(15) 0.5197(5) 0.014(3) Uani 1 1 d . . . . .
O8 O 0.1935(5) 0.1248(10) 0.5044(4) 0.034(3) Uani 1 1 d . . . . .
C9 C 0.3518(7) 0.7138(16) 0.5123(6) 0.014(3) Uani 1 1 d . . . . .
C11 C 0.4296(8) 0.9950(14) 0.4300(7) 0.044(5) Uani 1 1 d . . . . .
H11A H 0.459422 0.957091 0.409956 0.066 Uiso 1 1 calc R U . . .
H11B H 0.447911 1.057481 0.449919 0.066 Uiso 1 1 calc R U . . .
H11C H 0.399559 1.033056 0.410273 0.066 Uiso 1 1 calc R U . . .
C10 C 0.4370(8) 0.8515(15) 0.4917(6) 0.020(4) Uani 1 1 d . . . . .
C12 C 0.3122(6) 0.7473(14) 0.4725(5) 0.013(3) Uani 1 1 d . U . . .
C14 C 0.4686(6) 0.4898(13) 0.5808(5) 0.016(3) Uani 1 1 d . . . . .
C13 C 0.2343(7) 0.8664(16) 0.4460(6) 0.033(5) Uani 1 1 d . . . . .
H13A H 0.257050 0.902371 0.420226 0.050 Uiso 1 1 calc R U . . .
H13B H 0.205743 0.926325 0.457435 0.050 Uiso 1 1 calc R U . . .
H13C H 0.213813 0.793434 0.434648 0.050 Uiso 1 1 calc R U . . .
C15 C 0.4705(7) 0.4414(14) 0.6273(5) 0.017(3) Uani 1 1 d . . . . .
C16 C 0.5167(7) 0.3620(15) 0.6395(5) 0.025(4) Uani 1 1 d . . . . .
H16 H 0.517909 0.327780 0.670235 0.030 Uiso 1 1 calc R U . . .
C17 C 0.5603(7) 0.3331(16) 0.6078(5) 0.025(4) Uani 1 1 d . . . . .
H17 H 0.591393 0.280646 0.617103 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5127(6) 0.4554(13) 0.5484(5) 0.015(3) Uani 1 1 d . . . . .
C18 C 0.5593(7) 0.3798(15) 0.5622(5) 0.023(4) Uani 1 1 d . . . . .
H18 H 0.589773 0.360819 0.540742 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1917(7) 0.6099(14) 0.6719(5) 0.016(3) Uani 1 1 d . U . . .
C26 C 0.2763(6) 0.7295(14) 0.6761(5) 0.014(3) Uani 1 1 d . . . . .
H26 H 0.262261 0.758467 0.705519 0.017 Uiso 1 1 calc R U . . .
C25 C 0.5634(8) 0.5843(19) 0.4865(6) 0.043(5) Uani 1 1 d . . . . .
H25A H 0.561517 0.608125 0.453227 0.065 Uiso 1 1 calc R U . . .
H25B H 0.600429 0.542024 0.492559 0.065 Uiso 1 1 calc R U . . .
H25C H 0.560914 0.657585 0.506249 0.065 Uiso 1 1 calc R U . . .
C24 C 0.5110(8) 0.3904(15) 0.4645(5) 0.033(4) Uani 1 1 d . . . . .
H24A H 0.508530 0.420502 0.432059 0.049 Uiso 1 1 calc R U . . .
H24B H 0.477090 0.338488 0.471285 0.049 Uiso 1 1 calc R U . . .
H24C H 0.546985 0.342661 0.468390 0.049 Uiso 1 1 calc R U . . .
C23 C 0.5117(7) 0.4977(19) 0.4980(6) 0.021(3) Uani 1 1 d . . . . .
H23 H 0.474652 0.544703 0.493154 0.025 Uiso 1 1 calc R U . . .
C22 C 0.4016(8) 0.3576(17) 0.6904(6) 0.035(5) Uani 1 1 d . . . . .
H22A H 0.379608 0.307084 0.668030 0.052 Uiso 1 1 calc R U . . .
H22B H 0.375627 0.383232 0.716046 0.052 Uiso 1 1 calc R U . . .
H22C H 0.434154 0.309949 0.703331 0.052 Uiso 1 1 calc R U . . .
C21 C 0.4516(7) 0.5642(17) 0.7001(5) 0.029(4) Uani 1 1 d . . . . .
H21A H 0.469229 0.632363 0.682714 0.044 Uiso 1 1 calc R U . . .
H21B H 0.481596 0.523976 0.719276 0.044 Uiso 1 1 calc R U . . .
H21C H 0.420505 0.595455 0.720596 0.044 Uiso 1 1 calc R U . . .
C20 C 0.4256(7) 0.4713(16) 0.6650(5) 0.022(4) Uani 1 1 d . . . . .
H20 H 0.391804 0.512046 0.649065 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0911(7) 0.6380(18) 0.6939(5) 0.027(4) Uani 1 1 d . . . . .
H29 H 0.057993 0.689957 0.697225 0.033 Uiso 1 1 calc R U . . .
C28 C 0.1432(7) 0.6889(15) 0.6770(4) 0.020(3) Uani 1 1 d . . . . .
C30 C 0.0853(9) 0.5166(19) 0.7058(6) 0.035(4) Uani 1 1 d . . . . .
H30 H 0.049721 0.486159 0.718620 0.042 Uiso 1 1 calc R U . . .
C31 C 0.1324(6) 0.4405(17) 0.6988(5) 0.029(4) Uani 1 1 d . . . . .
H31 H 0.128415 0.355775 0.705498 0.035 Uiso 1 1 calc R U . . .
C32 C 0.1857(7) 0.4838(15) 0.6821(5) 0.019(3) Uani 1 1 d . . . . .
C33 C 0.1446(7) 0.8217(15) 0.6625(5) 0.029(4) Uani 1 1 d . U . . .
H33 H 0.184091 0.839567 0.648939 0.035 Uiso 1 1 calc R U . . .
C34 C 0.0991(9) 0.8436(19) 0.6243(6) 0.050(6) Uani 1 1 d . . . . .
H34A H 0.105687 0.923853 0.609859 0.075 Uiso 1 1 calc R U . . .
H34B H 0.059882 0.841145 0.638205 0.075 Uiso 1 1 calc R U . . .
H34C H 0.102418 0.779704 0.600207 0.075 Uiso 1 1 calc R U . . .
C35 C 0.1345(8) 0.9087(17) 0.7037(6) 0.051(5) Uani 1 1 d . . . . .
H35A H 0.144595 0.992263 0.694206 0.076 Uiso 1 1 calc R U . . .
H35B H 0.159133 0.883994 0.730300 0.076 Uiso 1 1 calc R U . . .
H35C H 0.093268 0.905574 0.713088 0.076 Uiso 1 1 calc R U . . .
C36 C 0.2373(7) 0.3966(15) 0.6739(6) 0.024(4) Uani 1 1 d . . . . .
H36 H 0.273781 0.446629 0.671033 0.029 Uiso 1 1 calc R U . . .
C37 C 0.2288(8) 0.3251(18) 0.6279(6) 0.041(5) Uani 1 1 d . . . . .
H37A H 0.217291 0.381545 0.602746 0.062 Uiso 1 1 calc R U . . .
H37B H 0.198221 0.263289 0.632235 0.062 Uiso 1 1 calc R U . . .
H37C H 0.265596 0.284636 0.619294 0.062 Uiso 1 1 calc R U . . .
C38 C 0.2453(9) 0.306(2) 0.7146(6) 0.053(6) Uani 1 1 d . . . . .
H38A H 0.207992 0.265249 0.721230 0.080 Uiso 1 1 calc R U . . .
H38B H 0.258573 0.349782 0.742684 0.080 Uiso 1 1 calc R U . . .
H38C H 0.274576 0.244268 0.705793 0.080 Uiso 1 1 calc R U . . .
C101 C 0.3224(7) 0.2773(15) 0.3839(5) 0.013(3) Uani 1 1 d . . . . .
N101 N 0.2549(4) 0.4323(11) 0.4399(4) 0.012(2) Uani 1 1 d . . . . .
C102 C 0.2675(7) 0.2372(14) 0.3974(5) 0.015(3) Uani 1 1 d . . . . .
N102 N 0.4330(5) 0.3659(12) 0.3506(4) 0.015(3) Uani 1 1 d . . . . .
C103 C 0.2412(8) 0.1462(17) 0.3712(6) 0.022(4) Uani 1 1 d . . . . .
H103 H 0.204459 0.113919 0.380775 0.026 Uiso 1 1 calc R U . . .
C104 C 0.2676(8) 0.1025(17) 0.3318(6) 0.033(5) Uani 1 1 d . . . . .
H104 H 0.248802 0.040700 0.313782 0.039 Uiso 1 1 calc R U . . .
C105 C 0.3213(7) 0.1467(17) 0.3175(6) 0.027(4) Uani 1 1 d . . . . .
H105 H 0.338513 0.116219 0.289417 0.033 Uiso 1 1 calc R U . . .
C106 C 0.3505(6) 0.2352(16) 0.3436(6) 0.014(3) Uani 1 1 d . . . . .
C107 C 0.2422(6) 0.3000(13) 0.4412(5) 0.014(3) Uani 1 1 d . . . . .
H107 H 0.199229 0.284799 0.443898 0.017 Uiso 1 1 calc R U . . .
C108 C 0.2751(7) 0.2470(14) 0.4836(5) 0.012(3) Uani 1 1 d . . . . .
C109 C 0.3287(7) 0.2875(15) 0.4919(6) 0.012(3) Uani 1 1 d . U . . .
C110 C 0.3661(7) 0.2591(14) 0.5318(5) 0.015(3) Uani 1 1 d . U . . .
C111 C 0.4446(7) 0.1391(16) 0.5589(5) 0.029(5) Uani 1 1 d . . . . .
H11D H 0.476365 0.088634 0.546225 0.044 Uiso 1 1 calc R U . . .
H11E H 0.423009 0.092432 0.582672 0.044 Uiso 1 1 calc R U . . .
H11F H 0.460978 0.213044 0.573260 0.044 Uiso 1 1 calc R U . . .
C112 C 0.2432(8) 0.1525(16) 0.5113(6) 0.020(4) Uani 1 1 d . . . . .
C113 C 0.2507(7) 0.0119(14) 0.5757(6) 0.037(5) Uani 1 1 d . . . . .
H11G H 0.208662 0.027728 0.579104 0.056 Uiso 1 1 calc R U . . .
H11H H 0.269329 0.014362 0.606753 0.056 Uiso 1 1 calc R U . . .
H11I H 0.256515 -0.069031 0.561603 0.056 Uiso 1 1 calc R U . . .
C114 C 0.2105(6) 0.5133(12) 0.4235(5) 0.011(3) Uani 1 1 d . U . . .
C115 C 0.1663(6) 0.5448(13) 0.4567(5) 0.015(3) Uani 1 1 d . . . . .
C116 C 0.1209(6) 0.6205(13) 0.4429(5) 0.016(3) Uani 1 1 d . . . . .
H116 H 0.091098 0.639972 0.464963 0.020 Uiso 1 1 calc R U . . .
C117 C 0.1175(7) 0.6690(15) 0.3976(5) 0.022(4) Uani 1 1 d . . . . .
H117 H 0.085911 0.720487 0.388746 0.026 Uiso 1 1 calc R U . . .
C118 C 0.1610(6) 0.6406(14) 0.3662(5) 0.019(3) Uani 1 1 d . . . . .
H118 H 0.159849 0.675546 0.335607 0.023 Uiso 1 1 calc R U . . .
C119 C 0.2073(6) 0.5613(15) 0.3778(4) 0.014(3) Uani 1 1 d . . . . .
C126 C 0.4062(6) 0.2855(14) 0.3281(5) 0.016(3) Uani 1 1 d . . . . .
H126 H 0.422829 0.255950 0.299589 0.019 Uiso 1 1 calc R U . . .
C125 C 0.2806(7) 0.6468(17) 0.3209(5) 0.029(4) Uani 1 1 d . . . . .
H12A H 0.307132 0.624983 0.295128 0.044 Uiso 1 1 calc R U . . .
H12B H 0.302857 0.686025 0.346221 0.044 Uiso 1 1 calc R U . . .
H12C H 0.250711 0.703574 0.309240 0.044 Uiso 1 1 calc R U . . .
C124 C 0.2245(8) 0.4556(19) 0.3009(6) 0.044(6) Uani 1 1 d . . . . .
H12D H 0.254928 0.430495 0.278593 0.066 Uiso 1 1 calc R U . . .
H12E H 0.194659 0.503561 0.284287 0.066 Uiso 1 1 calc R U . . .
H12F H 0.206334 0.382825 0.314769 0.066 Uiso 1 1 calc R U . . .
C123 C 0.2515(7) 0.5329(15) 0.3394(5) 0.018(3) Uani 1 1 d . . . . .
H123 H 0.282922 0.482176 0.354258 0.022 Uiso 1 1 calc R U . . .
C122 C 0.1177(7) 0.4165(17) 0.5187(5) 0.033(4) Uani 1 1 d . . . . .
H12G H 0.080628 0.456727 0.510807 0.050 Uiso 1 1 calc R U . . .
H12H H 0.118160 0.396454 0.552331 0.050 Uiso 1 1 calc R U . . .
H12I H 0.121595 0.341164 0.500238 0.050 Uiso 1 1 calc R U . . .
C121 C 0.1671(8) 0.6112(14) 0.5411(5) 0.032(4) Uani 1 1 d . . . . .
H12J H 0.198723 0.668015 0.532974 0.049 Uiso 1 1 calc R U . . .
H12K H 0.172465 0.582305 0.573477 0.049 Uiso 1 1 calc R U . . .
H12L H 0.129395 0.653280 0.538441 0.049 Uiso 1 1 calc R U . . .
C120 C 0.1683(7) 0.5020(18) 0.5074(6) 0.015(3) Uani 1 1 d . U . . .
H120 H 0.205741 0.456448 0.512450 0.018 Uiso 1 1 calc R U . . .
C127 C 0.4898(6) 0.4093(14) 0.3351(5) 0.017(3) Uani 1 1 d . . . . .
C128 C 0.4964(7) 0.5343(14) 0.3273(5) 0.018(3) Uani 1 1 d . . . . .
C129 C 0.5515(7) 0.5828(17) 0.3178(5) 0.027(3) Uani 1 1 d . . . . .
H129 H 0.556424 0.667932 0.312245 0.032 Uiso 1 1 calc R U . . .
C130 C 0.5991(7) 0.5038(18) 0.3165(5) 0.030(4) Uani 1 1 d . . . . .
H130 H 0.637027 0.535316 0.310110 0.036 Uiso 1 1 calc R U . . .
C131 C 0.5922(7) 0.3832(17) 0.3243(5) 0.026(4) Uani 1 1 d . . . . .
H131 H 0.625880 0.332192 0.323098 0.031 Uiso 1 1 calc R U . . .
C132 C 0.5377(7) 0.3285(15) 0.3342(5) 0.018(3) Uani 1 1 d . U . . .
C133 C 0.4445(7) 0.6229(15) 0.3301(5) 0.021(4) Uani 1 1 d . . . . .
H133 H 0.408410 0.571815 0.333621 0.025 Uiso 1 1 calc R U . . .
C134 C 0.4486(8) 0.7038(18) 0.3740(6) 0.043(5) Uani 1 1 d . . . . .
H13D H 0.481239 0.761296 0.370452 0.065 Uiso 1 1 calc R U . . .
H13E H 0.455313 0.652244 0.401746 0.065 Uiso 1 1 calc R U . . .
H13F H 0.412079 0.749439 0.377953 0.065 Uiso 1 1 calc R U . . .
C135 C 0.4372(8) 0.6966(17) 0.2852(6) 0.041(5) Uani 1 1 d . . . . .
H13G H 0.433017 0.640751 0.258399 0.062 Uiso 1 1 calc R U . . .
H13H H 0.471749 0.748384 0.280508 0.062 Uiso 1 1 calc R U . . .
H13I H 0.402302 0.748139 0.287674 0.062 Uiso 1 1 calc R U . . .
C136 C 0.5364(7) 0.1940(15) 0.3450(5) 0.030(4) Uani 1 1 d . . . . .
H136 H 0.496842 0.176523 0.358423 0.036 Uiso 1 1 calc R U . . .
C137 C 0.5799(9) 0.1575(18) 0.3817(6) 0.047(6) Uani 1 1 d . . . . .
H13J H 0.619324 0.158046 0.368111 0.070 Uiso 1 1 calc R U . . .
H13K H 0.570748 0.075042 0.393149 0.070 Uiso 1 1 calc R U . . .
H13L H 0.578246 0.215439 0.408034 0.070 Uiso 1 1 calc R U . . .
C138 C 0.5420(8) 0.1164(16) 0.3014(6) 0.042(5) Uani 1 1 d . . . . .
H13M H 0.510167 0.135971 0.279602 0.064 Uiso 1 1 calc R U . . .
H13N H 0.539905 0.029694 0.310103 0.064 Uiso 1 1 calc R U . . .
H13O H 0.579685 0.132983 0.286207 0.064 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
Bi1 N1 2.144(10) . ?
Bi1 C1 2.259(16) . ?
Bi1 C9 2.316(17) . ?
Bi1 C7 2.840(14) . ?
O1 C12 1.328(17) . ?
O1 C13 1.451(17) . ?
N1 C14 1.415(17) . ?
N1 C7 1.488(17) . ?
C1 C6 1.39(2) . ?
C1 C2 1.39(2) . ?
Bi2 N101 2.178(10) . ?
Bi2 C101 2.287(15) . ?
Bi2 C109 2.351(16) . ?
Bi2 C107 2.863(14) . ?
O2 C12 1.197(17) . ?
N2 C26 1.280(18) . ?
N2 C27 1.401(18) . ?
C2 C3 1.376(19) . ?
C2 C7 1.527(18) . ?
O3 C10 1.325(19) . ?
O3 C11 1.441(18) . ?
C3 C4 1.42(2) . ?
C3 H3 0.9500 . ?
O4 C10 1.200(18) . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.38(2) . ?
C5 H5 0.9500 . ?
O5 C110 1.337(18) . ?
O5 C111 1.436(17) . ?
C6 C26 1.462(19) . ?
O6 C110 1.208(18) . ?
C7 C8 1.529(19) . ?
C7 H7 1.0000 . ?
O7 C112 1.34(2) . ?
O7 C113 1.449(17) . ?
C8 C9 1.34(2) . ?
C8 C10 1.51(2) . ?
O8 C112 1.193(19) . ?
C9 C12 1.49(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C14 C19 1.417(18) . ?
C14 C15 1.424(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 C16 1.41(2) . ?
C15 C20 1.52(2) . ?
C16 C17 1.38(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.39(2) . ?
C17 H17 0.9500 . ?
C19 C18 1.40(2) . ?
C19 C23 1.50(2) . ?
C18 H18 0.9500 . ?
C27 C28 1.41(2) . ?
C27 C32 1.41(2) . ?
C26 H26 0.9500 . ?
C25 C23 1.55(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.51(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23 1.0000 . ?
C22 C20 1.54(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 C20 1.54(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20 1.0000 . ?
C29 C30 1.38(2) . ?
C29 C28 1.40(2) . ?
C29 H29 0.9500 . ?
C28 C33 1.51(2) . ?
C30 C31 1.38(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.39(2) . ?
C31 H31 0.9500 . ?
C32 C36 1.53(2) . ?
C33 C34 1.52(2) . ?
C33 C35 1.52(2) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.53(2) . ?
C36 C37 1.54(2) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C101 C102 1.38(2) . ?
C101 C106 1.39(2) . ?
N101 C114 1.426(16) . ?
N101 C107 1.475(17) . ?
C102 C103 1.38(2) . ?
C102 C107 1.534(19) . ?
N102 C126 1.249(18) . ?
N102 C127 1.451(18) . ?
C103 C104 1.36(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.38(2) . ?
C104 H104 0.9500 . ?
C105 C106 1.39(2) . ?
C105 H105 0.9500 . ?
C106 C126 1.454(19) . ?
C107 C108 1.532(19) . ?
C107 H107 1.0000 . ?
C108 C109 1.32(2) . ?
C108 C112 1.49(2) . ?
C109 C110 1.45(2) . ?
C111 H11D 0.9800 . ?
C111 H11E 0.9800 . ?
C111 H11F 0.9800 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?
C114 C119 1.400(17) . ?
C114 C115 1.423(18) . ?
C115 C116 1.383(19) . ?
C115 C120 1.52(2) . ?
C116 C117 1.39(2) . ?
C116 H116 0.9500 . ?
C117 C118 1.37(2) . ?
C117 H117 0.9500 . ?
C118 C119 1.407(19) . ?
C118 H118 0.9500 . ?
C119 C123 1.519(18) . ?
C126 H126 0.9500 . ?
C125 C123 1.51(2) . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C124 C123 1.52(2) . ?
C124 H12D 0.9800 . ?
C124 H12E 0.9800 . ?
C124 H12F 0.9800 . ?
C123 H123 1.0000 . ?
C122 C120 1.52(2) . ?
C122 H12G 0.9800 . ?
C122 H12H 0.9800 . ?
C122 H12I 0.9800 . ?
C121 C120 1.53(2) . ?
C121 H12J 0.9800 . ?
C121 H12K 0.9800 . ?
C121 H12L 0.9800 . ?
C120 H120 1.0000 . ?
C127 C128 1.39(2) . ?
C127 C132 1.41(2) . ?
C128 C129 1.39(2) . ?
C128 C133 1.53(2) . ?
C129 C130 1.39(2) . ?
C129 H129 0.9500 . ?
C130 C131 1.35(2) . ?
C130 H130 0.9500 . ?
C131 C132 1.41(2) . ?
C131 H131 0.9500 . ?
C132 C136 1.50(2) . ?
C133 C135 1.52(2) . ?
C133 C134 1.53(2) . ?
C133 H133 1.0000 . ?
C134 H13D 0.9800 . ?
C134 H13E 0.9800 . ?
C134 H13F 0.9800 . ?
C135 H13G 0.9800 . ?
C135 H13H 0.9800 . ?
C135 H13I 0.9800 . ?
C136 C137 1.50(2) . ?
C136 C138 1.51(2) . ?
C136 H136 1.0000 . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C138 H13M 0.9800 . ?
C138 H13N 0.9800 . ?
C138 H13O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Bi1 C1 77.8(5) . . ?
N1 Bi1 C9 75.4(5) . . ?
C1 Bi1 C9 82.8(5) . . ?
N1 Bi1 C7 30.9(4) . . ?
C1 Bi1 C7 55.8(5) . . ?
C9 Bi1 C7 55.4(5) . . ?
C12 O1 C13 113.8(12) . . ?
C14 N1 C7 116.6(11) . . ?
C14 N1 Bi1 135.7(9) . . ?
C7 N1 Bi1 101.4(8) . . ?
C6 C1 C2 119.3(14) . . ?
C6 C1 Bi1 131.1(12) . . ?
C2 C1 Bi1 109.2(10) . . ?
N101 Bi2 C101 77.3(5) . . ?
N101 Bi2 C109 74.4(5) . . ?
C101 Bi2 C109 83.0(5) . . ?
N101 Bi2 C107 30.3(4) . . ?
C101 Bi2 C107 55.8(5) . . ?
C109 Bi2 C107 55.0(5) . . ?
C26 N2 C27 121.3(13) . . ?
C3 C2 C1 121.7(14) . . ?
C3 C2 C7 125.0(13) . . ?
C1 C2 C7 113.3(13) . . ?
C10 O3 C11 116.7(13) . . ?
C2 C3 C4 118.6(15) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.3(15) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 121.8(16) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C110 O5 C111 115.9(12) . . ?
C5 C6 C1 119.3(14) . . ?
C5 C6 C26 120.2(15) . . ?
C1 C6 C26 120.4(15) . . ?
N1 C7 C2 110.8(11) . . ?
N1 C7 C8 106.8(11) . . ?
C2 C7 C8 106.8(11) . . ?
N1 C7 Bi1 47.7(6) . . ?
C2 C7 Bi1 81.6(8) . . ?
C8 C7 Bi1 80.7(8) . . ?
N1 C7 H7 110.8 . . ?
C2 C7 H7 110.8 . . ?
C8 C7 H7 110.8 . . ?
Bi1 C7 H7 158.5 . . ?
C112 O7 C113 118.1(13) . . ?
C9 C8 C10 125.3(15) . . ?
C9 C8 C7 116.6(14) . . ?
C10 C8 C7 117.9(13) . . ?
C8 C9 C12 127.3(15) . . ?
C8 C9 Bi1 107.3(11) . . ?
C12 C9 Bi1 125.3(11) . . ?
O3 C11 H11A 109.5 . . ?
O3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O4 C10 O3 124.9(16) . . ?
O4 C10 C8 121.7(16) . . ?
O3 C10 C8 113.3(14) . . ?
O2 C12 O1 125.0(14) . . ?
O2 C12 C9 122.1(15) . . ?
O1 C12 C9 112.9(13) . . ?
N1 C14 C19 118.4(12) . . ?
N1 C14 C15 122.7(13) . . ?
C19 C14 C15 118.8(13) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C16 C15 C14 118.7(13) . . ?
C16 C15 C20 117.7(13) . . ?
C14 C15 C20 123.6(13) . . ?
C17 C16 C15 121.4(14) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.7(16) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C18 C19 C14 120.9(13) . . ?
C18 C19 C23 117.4(13) . . ?
C14 C19 C23 121.7(13) . . ?
C17 C18 C19 119.4(15) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
N2 C27 C28 122.5(14) . . ?
N2 C27 C32 117.5(13) . . ?
C28 C27 C32 119.9(15) . . ?
N2 C26 C6 124.1(13) . . ?
N2 C26 H26 118.0 . . ?
C6 C26 H26 118.0 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C23 C24 111.2(15) . . ?
C19 C23 C25 112.2(14) . . ?
C24 C23 C25 110.4(14) . . ?
C19 C23 H23 107.6 . . ?
C24 C23 H23 107.6 . . ?
C25 C23 H23 107.6 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C20 C22 113.5(14) . . ?
C15 C20 C21 109.7(13) . . ?
C22 C20 C21 111.5(13) . . ?
C15 C20 H20 107.3 . . ?
C22 C20 H20 107.3 . . ?
C21 C20 H20 107.3 . . ?
C30 C29 C28 123.3(18) . . ?
C30 C29 H29 118.3 . . ?
C28 C29 H29 118.3 . . ?
C29 C28 C27 117.4(15) . . ?
C29 C28 C33 119.6(15) . . ?
C27 C28 C33 123.0(14) . . ?
C31 C30 C29 118.1(18) . . ?
C31 C30 H30 121.0 . . ?
C29 C30 H30 121.0 . . ?
C30 C31 C32 122.1(18) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C31 C32 C27 119.1(16) . . ?
C31 C32 C36 121.0(15) . . ?
C27 C32 C36 119.9(14) . . ?
C28 C33 C34 109.3(15) . . ?
C28 C33 C35 112.7(13) . . ?
C34 C33 C35 110.2(14) . . ?
C28 C33 H33 108.1 . . ?
C34 C33 H33 108.1 . . ?
C35 C33 H33 108.1 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 112.3(14) . . ?
C32 C36 C37 110.4(14) . . ?
C38 C36 C37 109.1(15) . . ?
C32 C36 H36 108.3 . . ?
C38 C36 H36 108.3 . . ?
C37 C36 H36 108.3 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C102 C101 C106 122.9(15) . . ?
C102 C101 Bi2 108.3(10) . . ?
C106 C101 Bi2 128.5(12) . . ?
C114 N101 C107 118.4(11) . . ?
C114 N101 Bi2 132.9(9) . . ?
C107 N101 Bi2 101.5(8) . . ?
C103 C102 C101 118.3(15) . . ?
C103 C102 C107 126.6(14) . . ?
C101 C102 C107 115.1(13) . . ?
C126 N102 C127 120.9(12) . . ?
C104 C103 C102 120.2(17) . . ?
C104 C103 H103 119.9 . . ?
C102 C103 H103 119.9 . . ?
C103 C104 C105 121.0(17) . . ?
C103 C104 H104 119.5 . . ?
C105 C104 H104 119.5 . . ?
C104 C105 C106 121.0(16) . . ?
C104 C105 H105 119.5 . . ?
C106 C105 H105 119.5 . . ?
C105 C106 C101 116.5(14) . . ?
C105 C106 C126 121.5(15) . . ?
C101 C106 C126 121.9(15) . . ?
N101 C107 C108 107.1(11) . . ?
N101 C107 C102 110.2(12) . . ?
C108 C107 C102 106.5(11) . . ?
N101 C107 Bi2 48.2(6) . . ?
C108 C107 Bi2 80.4(8) . . ?
C102 C107 Bi2 80.7(8) . . ?
N101 C107 H107 111.0 . . ?
C108 C107 H107 111.0 . . ?
C102 C107 H107 111.0 . . ?
Bi2 C107 H107 159.2 . . ?
C109 C108 C112 126.1(15) . . ?
C109 C108 C107 117.8(14) . . ?
C112 C108 C107 116.0(13) . . ?
C108 C109 C110 127.7(15) . . ?
C108 C109 Bi2 106.8(11) . . ?
C110 C109 Bi2 125.2(11) . . ?
O6 C110 O5 122.6(15) . . ?
O6 C110 C109 125.3(16) . . ?
O5 C110 C109 112.1(14) . . ?
O5 C111 H11D 109.5 . . ?
O5 C111 H11E 109.5 . . ?
H11D C111 H11E 109.5 . . ?
O5 C111 H11F 109.5 . . ?
H11D C111 H11F 109.5 . . ?
H11E C111 H11F 109.5 . . ?
O8 C112 O7 124.0(16) . . ?
O8 C112 C108 123.7(16) . . ?
O7 C112 C108 112.3(15) . . ?
O7 C113 H11G 109.5 . . ?
O7 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
O7 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 109.5 . . ?
C119 C114 C115 119.1(12) . . ?
C119 C114 N101 124.9(12) . . ?
C115 C114 N101 116.0(11) . . ?
C116 C115 C114 119.3(12) . . ?
C116 C115 C120 118.4(13) . . ?
C114 C115 C120 122.3(13) . . ?
C115 C116 C117 122.0(14) . . ?
C115 C116 H116 119.0 . . ?
C117 C116 H116 119.0 . . ?
C118 C117 C116 118.3(14) . . ?
C118 C117 H117 120.8 . . ?
C116 C117 H117 120.8 . . ?
C117 C118 C119 122.1(14) . . ?
C117 C118 H118 118.9 . . ?
C119 C118 H118 118.9 . . ?
C114 C119 C118 119.1(12) . . ?
C114 C119 C123 123.7(13) . . ?
C118 C119 C123 117.2(12) . . ?
N102 C126 C106 122.6(14) . . ?
N102 C126 H126 118.7 . . ?
C106 C126 H126 118.7 . . ?
C123 C125 H12A 109.5 . . ?
C123 C125 H12B 109.5 . . ?
H12A C125 H12B 109.5 . . ?
C123 C125 H12C 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
C123 C124 H12D 109.5 . . ?
C123 C124 H12E 109.5 . . ?
H12D C124 H12E 109.5 . . ?
C123 C124 H12F 109.5 . . ?
H12D C124 H12F 109.5 . . ?
H12E C124 H12F 109.5 . . ?
C125 C123 C124 112.8(13) . . ?
C125 C123 C119 112.1(14) . . ?
C124 C123 C119 111.2(13) . . ?
C125 C123 H123 106.8 . . ?
C124 C123 H123 106.8 . . ?
C119 C123 H123 106.8 . . ?
C120 C122 H12G 109.5 . . ?
C120 C122 H12H 109.5 . . ?
H12G C122 H12H 109.5 . . ?
C120 C122 H12I 109.5 . . ?
H12G C122 H12I 109.5 . . ?
H12H C122 H12I 109.5 . . ?
C120 C121 H12J 109.5 . . ?
C120 C121 H12K 109.5 . . ?
H12J C121 H12K 109.5 . . ?
C120 C121 H12L 109.5 . . ?
H12J C121 H12L 109.5 . . ?
H12K C121 H12L 109.5 . . ?
C115 C120 C122 111.5(13) . . ?
C115 C120 C121 110.7(14) . . ?
C122 C120 C121 109.5(14) . . ?
C115 C120 H120 108.3 . . ?
C122 C120 H120 108.3 . . ?
C121 C120 H120 108.3 . . ?
C128 C127 C132 121.9(15) . . ?
C128 C127 N102 117.8(14) . . ?
C132 C127 N102 119.8(14) . . ?
C127 C128 C129 120.2(15) . . ?
C127 C128 C133 121.8(15) . . ?
C129 C128 C133 118.0(15) . . ?
C130 C129 C128 118.5(17) . . ?
C130 C129 H129 120.8 . . ?
C128 C129 H129 120.8 . . ?
C131 C130 C129 120.8(17) . . ?
C131 C130 H130 119.6 . . ?
C129 C130 H130 119.6 . . ?
C130 C131 C132 123.5(17) . . ?
C130 C131 H131 118.3 . . ?
C132 C131 H131 118.3 . . ?
C127 C132 C131 115.2(15) . . ?
C127 C132 C136 126.5(15) . . ?
C131 C132 C136 118.3(15) . . ?
C135 C133 C134 112.7(15) . . ?
C135 C133 C128 112.1(14) . . ?
C134 C133 C128 110.9(13) . . ?
C135 C133 H133 106.9 . . ?
C134 C133 H133 106.9 . . ?
C128 C133 H133 106.9 . . ?
C133 C134 H13D 109.5 . . ?
C133 C134 H13E 109.5 . . ?
H13D C134 H13E 109.5 . . ?
C133 C134 H13F 109.5 . . ?
H13D C134 H13F 109.5 . . ?
H13E C134 H13F 109.5 . . ?
C133 C135 H13G 109.5 . . ?
C133 C135 H13H 109.5 . . ?
H13G C135 H13H 109.5 . . ?
C133 C135 H13I 109.5 . . ?
H13G C135 H13I 109.5 . . ?
H13H C135 H13I 109.5 . . ?
C137 C136 C132 113.0(15) . . ?
C137 C136 C138 111.5(14) . . ?
C132 C136 C138 112.4(14) . . ?
C137 C136 H136 106.5 . . ?
C132 C136 H136 106.5 . . ?
C138 C136 H136 106.5 . . ?
C136 C137 H13J 109.5 . . ?
C136 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C136 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
C136 C138 H13M 109.5 . . ?
C136 C138 H13N 109.5 . . ?
H13M C138 H13N 109.5 . . ?
C136 C138 H13O 109.5 . . ?
H13M C138 H13O 109.5 . . ?
H13N C138 H13O 109.5 . . ?

_refine_diff_density_max         1.646
_refine_diff_density_min         -1.857
_refine_diff_density_rms         0.197



####################################################################### 
# 
# 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_ld210504As1_5As
_database_code_depnum_ccdc_archive 'CCDC 2192918'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H50 As N2 O8'
_chemical_formula_sum            'C44 H50 As N2 O8'
_chemical_formula_weight         809.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.405(2)
_cell_length_b                   14.254(3)
_cell_length_c                   14.960(3)
_cell_angle_alpha                72.640(8)
_cell_angle_beta                 70.438(9)
_cell_angle_gamma                68.085(9)
_cell_volume                     2083.8(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    31555
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_F_000             850
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.594
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    0.869
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4304
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.577
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            31555
_diffrn_reflns_av_unetI/netI     0.0819
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.358
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             7492
_reflns_number_gt                6079
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.1052P)²+1.2705P] 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         7492
_refine_ls_number_parameters     517
_refine_ls_number_restraints     458
_refine_ls_R_factor_all          0.0874
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.073
_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 0.61078(3) 0.37447(3) 0.78284(2) 0.01858(14) Uani 1 1 d . . . . .
O1 O 0.2822(3) 0.3297(3) 0.7836(2) 0.0432(8) Uani 1 1 d . . . . .
C1 C 0.6215(3) 0.4446(3) 0.6464(2) 0.0186(7) Uani 1 1 d . . . . .
N1 N 0.7558(3) 0.2722(2) 0.7308(2) 0.0212(6) Uani 1 1 d . . . . .
O2 O 0.3651(2) 0.2537(2) 0.91224(18) 0.0319(7) Uani 1 1 d . . . . .
C2 C 0.6868(3) 0.3707(3) 0.5888(2) 0.0178(7) Uani 1 1 d . . . . .
N2 N 0.4458(3) 0.5908(2) 0.7579(2) 0.0207(6) Uani 1 1 d . . . . .
C3 C 0.7107(3) 0.3996(3) 0.4888(2) 0.0201(7) Uani 1 1 d . . . . .
H3 H 0.753416 0.349306 0.449182 0.024 Uiso 1 1 calc R U . . .
O3 O 0.6033(4) 0.1509(3) 0.5808(2) 0.0504(9) Uani 1 1 d . . . . .
O4 O 0.4689(3) 0.1247(3) 0.7250(2) 0.0480(9) Uani 1 1 d . . . . .
C4 C 0.6704(3) 0.5044(3) 0.4478(2) 0.0228(8) Uani 1 1 d . . . . .
H4 H 0.686627 0.525814 0.379395 0.027 Uiso 1 1 calc R U . . .
O5 O 0.7712(3) 0.6306(2) 0.62962(19) 0.0319(6) Uani 1 1 d . . . . .
C5 C 0.6071(3) 0.5773(3) 0.5057(2) 0.0203(7) Uani 1 1 d . . . . .
H5 H 0.581942 0.648341 0.476308 0.024 Uiso 1 1 calc R U . . .
C8 C 0.5856(3) 0.2399(3) 0.6963(2) 0.0201(7) Uani 1 1 d . . . . .
O8 O 0.3400(3) 0.9048(2) 0.6187(2) 0.0313(6) Uani 1 1 d . . . . .
C7 C 0.7192(3) 0.2612(3) 0.6503(2) 0.0200(7) Uani 1 1 d . . . . .
H7 H 0.786940 0.208089 0.613530 0.024 Uiso 1 1 calc R U . . .
O7 O 0.2694(2) 0.7736(2) 0.62940(18) 0.0271(6) Uani 1 1 d . . . . .
C6 C 0.5792(3) 0.5487(3) 0.6069(2) 0.0174(7) Uani 1 1 d . . . . .
O6 O 0.8013(3) 0.7827(3) 0.5477(2) 0.0488(9) Uani 1 1 d . . . . .
C9 C 0.5089(3) 0.2940(3) 0.7652(2) 0.0207(7) Uani 1 1 d . . . . .
C10 C 0.3734(3) 0.2946(3) 0.8185(2) 0.0218(7) Uani 1 1 d . . . . .
C11 C 0.2365(4) 0.2499(4) 0.9702(3) 0.0410(11) Uani 1 1 d . . . . .
H11A H 0.176273 0.320206 0.968959 0.062 Uiso 1 1 calc R U . . .
H11B H 0.240412 0.216067 1.037000 0.062 Uiso 1 1 calc R U . . .
H11C H 0.205595 0.210805 0.943837 0.062 Uiso 1 1 calc R U . . .
C12 C 0.5539(4) 0.1686(3) 0.6597(3) 0.0231(7) Uani 1 1 d . . . . .
C13 C 0.4312(5) 0.0562(5) 0.6922(4) 0.0580(15) Uani 1 1 d . . . . .
H13A H 0.378586 0.096887 0.645718 0.087 Uiso 1 1 calc R U . . .
H13B H 0.379976 0.018808 0.747832 0.087 Uiso 1 1 calc R U . . .
H13C H 0.509808 0.006842 0.661145 0.087 Uiso 1 1 calc R U . . .
C14 C 0.5038(3) 0.6243(3) 0.6707(2) 0.0200(7) Uani 1 1 d . . . . .
C16 C 0.5892(4) 0.7775(3) 0.5950(3) 0.0262(8) Uani 1 1 d . . . . .
H16 H 0.568866 0.849298 0.568117 0.031 Uiso 1 1 calc R U . . .
C15 C 0.4915(4) 0.7362(3) 0.6312(2) 0.0225(7) Uani 1 1 d . . . . .
C17 C 0.7282(4) 0.7183(3) 0.5941(3) 0.0278(8) Uani 1 1 d . . . . .
C18 C 0.9396(5) 0.7380(5) 0.5443(5) 0.0713(19) Uani 1 1 d . . . . .
H18A H 0.974087 0.673831 0.519871 0.107 Uiso 1 1 calc R U . . .
H18B H 0.951579 0.723280 0.609544 0.107 Uiso 1 1 calc R U . . .
H18C H 0.986253 0.786748 0.501303 0.107 Uiso 1 1 calc R U . . .
C19 C 0.3539(4) 0.8057(3) 0.6269(2) 0.0220(7) Uani 1 1 d . . . . .
C20 C 0.2146(5) 0.9748(3) 0.6051(4) 0.0423(11) Uani 1 1 d . . . . .
H20A H 0.214505 1.046039 0.594425 0.063 Uiso 1 1 calc R U . . .
H20B H 0.145804 0.961061 0.662906 0.063 Uiso 1 1 calc R U . . .
H20C H 0.198464 0.964603 0.548821 0.063 Uiso 1 1 calc R U . . .
C21 C 0.8659(3) 0.2078(3) 0.7665(2) 0.0222(7) Uani 1 1 d . . . . .
C22 C 0.9621(4) 0.2519(3) 0.7599(3) 0.0263(8) Uani 1 1 d . . . . .
C23 C 1.0681(4) 0.1904(4) 0.7978(3) 0.0349(9) Uani 1 1 d . . . . .
H23 H 1.132041 0.219644 0.795002 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0827(4) 0.0874(4) 0.8397(3) 0.0388(10) Uani 1 1 d . . . . .
H24 H 1.155757 0.046591 0.865541 0.047 Uiso 1 1 calc R U . . .
C25 C 0.9914(4) 0.0444(3) 0.8436(3) 0.0358(10) Uani 1 1 d . . . . .
H25 H 1.003217 -0.026725 0.871305 0.043 Uiso 1 1 calc R U . . .
C26 C 0.8806(3) 0.1027(3) 0.8078(3) 0.0298(8) Uani 1 1 d D . . . .
C27 C 0.9485(4) 0.3650(3) 0.7171(3) 0.0342(9) Uani 1 1 d . . . . .
H27 H 0.877167 0.392941 0.682816 0.041 Uiso 1 1 calc R U . . .
C28 C 0.9083(6) 0.4242(4) 0.7969(4) 0.0486(12) Uani 1 1 d . . . . .
H28A H 0.894119 0.497865 0.768740 0.073 Uiso 1 1 calc R U . . .
H28B H 0.977354 0.399223 0.831046 0.073 Uiso 1 1 calc R U . . .
H28C H 0.827249 0.413919 0.842522 0.073 Uiso 1 1 calc R U . . .
C29 C 1.0722(5) 0.3842(5) 0.6438(4) 0.0595(15) Uani 1 1 d . . . . .
H29A H 1.105555 0.338122 0.597680 0.089 Uiso 1 1 calc R U . . .
H29B H 1.138632 0.370598 0.677880 0.089 Uiso 1 1 calc R U . . .
H29C H 1.051797 0.456056 0.608975 0.089 Uiso 1 1 calc R U . . .
C30 C 0.7805(4) 0.0544(3) 0.8187(3) 0.0448(11) Uani 1 1 d D . . . .
C31 C 0.838(12) -0.047(3) 0.786(5) 0.083(6) Uani 0.42(3) 1 d D . P A 1
H31A H 0.768644 -0.068229 0.781384 0.124 Uiso 0.42(3) 1 calc R U P A 1
H31B H 0.884681 -0.099040 0.832144 0.124 Uiso 0.42(3) 1 calc R U P A 1
H31C H 0.899869 -0.038827 0.721917 0.124 Uiso 0.42(3) 1 calc R U P A 1
C32 C 0.732(3) 0.015(2) 0.9247(6) 0.068(4) Uani 0.42(3) 1 d D . P A 1
H32A H 0.664130 -0.016654 0.934268 0.101 Uiso 0.42(3) 1 calc R U P A 1
H32B H 0.695375 0.071693 0.959387 0.101 Uiso 0.42(3) 1 calc R U P A 1
H32C H 0.804586 -0.037504 0.949800 0.101 Uiso 0.42(3) 1 calc R U P A 1
C31A C 0.829(9) -0.037(2) 0.772(3) 0.083(6) Uani 0.58(3) 1 d D . P A 2
H31D H 0.757262 -0.066474 0.786436 0.124 Uiso 0.58(3) 1 calc R U P A 2
H31E H 0.900715 -0.089728 0.797677 0.124 Uiso 0.58(3) 1 calc R U P A 2
H31F H 0.859239 -0.016195 0.701951 0.124 Uiso 0.58(3) 1 calc R U P A 2
C32A C 0.686(2) 0.0452(19) 0.9163(9) 0.068(4) Uani 0.58(3) 1 d D . P A 2
H32D H 0.631325 0.114217 0.928256 0.101 Uiso 0.58(3) 1 calc R U P A 2
H32E H 0.734124 0.009455 0.966293 0.101 Uiso 0.58(3) 1 calc R U P A 2
H32F H 0.630228 0.005883 0.918231 0.101 Uiso 0.58(3) 1 calc R U P A 2
C33 C 0.3700(4) 0.6582(3) 0.8248(2) 0.0237(8) Uani 1 1 d . . . . .
C34 C 0.2330(4) 0.6750(3) 0.8529(2) 0.0266(8) Uani 1 1 d . . . . .
C35 C 0.1584(4) 0.7369(3) 0.9205(3) 0.0351(9) Uani 1 1 d . . . . .
H35 H 0.066253 0.751323 0.938645 0.042 Uiso 1 1 calc R U . . .
C36 C 0.2140(5) 0.7783(4) 0.9622(3) 0.0417(11) Uani 1 1 d . . . . .
H36 H 0.160468 0.820619 1.008289 0.050 Uiso 1 1 calc R U . . .
C37 C 0.3490(4) 0.7576(3) 0.9364(3) 0.0363(10) Uani 1 1 d . . . . .
H37 H 0.387173 0.785227 0.965952 0.044 Uiso 1 1 calc R U . . .
C38 C 0.4294(4) 0.6967(3) 0.8676(2) 0.0269(8) Uani 1 1 d . . . . .
C39 C 0.1725(4) 0.6202(3) 0.8169(3) 0.0304(9) Uani 1 1 d . . . . .
H39 H 0.236725 0.594960 0.758139 0.036 Uiso 1 1 calc R U . . .
C40 C 0.0449(4) 0.6870(4) 0.7893(3) 0.0422(11) Uani 1 1 d . . . . .
H40A H 0.059526 0.747127 0.739491 0.063 Uiso 1 1 calc R U . . .
H40B H -0.021048 0.710152 0.846591 0.063 Uiso 1 1 calc R U . . .
H40C H 0.014358 0.646633 0.764220 0.063 Uiso 1 1 calc R U . . .
C41 C 0.1509(5) 0.5259(4) 0.8947(4) 0.0495(12) Uani 1 1 d . . . . .
H41A H 0.115668 0.487466 0.871028 0.074 Uiso 1 1 calc R U . . .
H41B H 0.088846 0.548499 0.953482 0.074 Uiso 1 1 calc R U . . .
H41C H 0.234164 0.481240 0.909321 0.074 Uiso 1 1 calc R U . . .
C42 C 0.5767(4) 0.6688(3) 0.8488(3) 0.0314(9) Uani 1 1 d . . . . .
H42 H 0.617940 0.633258 0.792479 0.038 Uiso 1 1 calc R U . . .
C43 C 0.6217(4) 0.5931(4) 0.9365(3) 0.0411(11) Uani 1 1 d . . . . .
H43A H 0.716526 0.576089 0.924151 0.062 Uiso 1 1 calc R U . . .
H43B H 0.598820 0.529965 0.947851 0.062 Uiso 1 1 calc R U . . .
H43C H 0.578482 0.624699 0.993734 0.062 Uiso 1 1 calc R U . . .
C44 C 0.6236(5) 0.7632(4) 0.8237(3) 0.0460(11) Uani 1 1 d . . . . .
H44A H 0.719289 0.741834 0.804432 0.069 Uiso 1 1 calc R U . . .
H44B H 0.592119 0.795189 0.880356 0.069 Uiso 1 1 calc R U . . .
H44C H 0.589482 0.813039 0.770151 0.069 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 N1 1.865(3) . ?
As1 C1 1.971(3) . ?
As1 C9 2.029(4) . ?
O1 C10 1.194(4) . ?
C1 C6 1.384(5) . ?
C1 C2 1.391(5) . ?
N1 C21 1.415(4) . ?
N1 C7 1.466(4) . ?
O2 C10 1.335(4) . ?
O2 C11 1.444(4) . ?
C2 C3 1.388(5) . ?
C2 C7 1.536(5) . ?
N2 C14 1.285(4) . ?
N2 C33 1.431(5) . ?
C3 C4 1.396(5) . ?
C3 H3 0.9500 . ?
O3 C12 1.183(5) . ?
O4 C12 1.319(5) . ?
O4 C13 1.455(6) . ?
C4 C5 1.382(5) . ?
C4 H4 0.9500 . ?
O5 C17 1.186(5) . ?
C5 C6 1.402(5) . ?
C5 H5 0.9500 . ?
C8 C9 1.338(5) . ?
C8 C12 1.483(5) . ?
C8 C7 1.552(5) . ?
O8 C19 1.332(5) . ?
O8 C20 1.446(5) . ?
C7 H7 1.0000 . ?
O7 C19 1.199(5) . ?
C6 C14 1.478(5) . ?
O6 C17 1.351(5) . ?
O6 C18 1.452(6) . ?
C9 C10 1.480(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.497(5) . ?
C16 C15 1.333(5) . ?
C16 C17 1.490(5) . ?
C16 H16 0.9500 . ?
C15 C19 1.522(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.408(5) . ?
C21 C22 1.419(6) . ?
C22 C23 1.387(5) . ?
C22 C27 1.515(6) . ?
C23 C24 1.384(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.369(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.406(5) . ?
C25 H25 0.9500 . ?
C26 C30 1.484(2) . ?
C27 C28 1.514(7) . ?
C27 C29 1.530(6) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31A 1.500(2) . ?
C30 C31 1.500(2) . ?
C30 C32A 1.501(2) . ?
C30 C32 1.502(2) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33 C38 1.395(6) . ?
C33 C34 1.421(5) . ?
C34 C35 1.386(6) . ?
C34 C39 1.510(6) . ?
C35 C36 1.379(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.400(5) . ?
C37 H37 0.9500 . ?
C38 C42 1.520(6) . ?
C39 C40 1.526(5) . ?
C39 C41 1.531(6) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C44 1.530(6) . ?
C42 C43 1.530(5) . ?
C42 H42 1.0000 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 As1 C1 84.12(13) . . ?
N1 As1 C9 83.67(14) . . ?
C1 As1 C9 87.62(14) . . ?
C6 C1 C2 121.8(3) . . ?
C6 C1 As1 129.7(3) . . ?
C2 C1 As1 108.5(2) . . ?
C21 N1 C7 126.4(3) . . ?
C21 N1 As1 130.1(2) . . ?
C7 N1 As1 102.9(2) . . ?
C10 O2 C11 115.1(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 C7 128.0(3) . . ?
C1 C2 C7 111.5(3) . . ?
C14 N2 C33 121.7(3) . . ?
C2 C3 C4 118.4(3) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C12 O4 C13 115.6(3) . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 121.4(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C9 C8 C12 127.5(3) . . ?
C9 C8 C7 112.9(3) . . ?
C12 C8 C7 119.6(3) . . ?
C19 O8 C20 114.4(3) . . ?
N1 C7 C2 104.3(3) . . ?
N1 C7 C8 104.9(3) . . ?
C2 C7 C8 104.7(3) . . ?
N1 C7 H7 114.0 . . ?
C2 C7 H7 114.0 . . ?
C8 C7 H7 114.0 . . ?
C1 C6 C5 117.3(3) . . ?
C1 C6 C14 120.1(3) . . ?
C5 C6 C14 122.6(3) . . ?
C17 O6 C18 115.5(4) . . ?
C8 C9 C10 125.6(3) . . ?
C8 C9 As1 108.0(3) . . ?
C10 C9 As1 126.5(3) . . ?
O1 C10 O2 123.8(3) . . ?
O1 C10 C9 125.1(3) . . ?
O2 C10 C9 111.1(3) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 123.7(4) . . ?
O3 C12 C8 123.1(3) . . ?
O4 C12 C8 113.1(3) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C6 117.7(3) . . ?
N2 C14 C15 122.5(3) . . ?
C6 C14 C15 119.7(3) . . ?
C15 C16 C17 124.2(4) . . ?
C15 C16 H16 117.9 . . ?
C17 C16 H16 117.9 . . ?
C16 C15 C14 126.2(3) . . ?
C16 C15 C19 118.7(3) . . ?
C14 C15 C19 115.0(3) . . ?
O5 C17 O6 123.7(4) . . ?
O5 C17 C16 127.8(4) . . ?
O6 C17 C16 108.4(3) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O7 C19 O8 124.7(3) . . ?
O7 C19 C15 122.8(3) . . ?
O8 C19 C15 112.5(3) . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 N1 121.4(3) . . ?
C26 C21 C22 120.4(3) . . ?
N1 C21 C22 118.2(3) . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 C27 119.5(4) . . ?
C21 C22 C27 121.8(3) . . ?
C24 C23 C22 121.4(4) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 121.8(4) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
C25 C26 C21 118.0(3) . . ?
C25 C26 C30 119.9(4) . . ?
C21 C26 C30 122.1(3) . . ?
C28 C27 C22 110.2(3) . . ?
C28 C27 C29 109.5(4) . . ?
C22 C27 C29 113.7(4) . . ?
C28 C27 H27 107.7 . . ?
C22 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C30 C31A 115(4) . . ?
C26 C30 C31 113(5) . . ?
C26 C30 C32A 115.8(9) . . ?
C31A C30 C32A 115(3) . . ?
C26 C30 C32 107.7(12) . . ?
C31 C30 C32 98(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31A H31D 109.5 . . ?
C30 C31A H31E 109.5 . . ?
H31D C31A H31E 109.5 . . ?
C30 C31A H31F 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C30 C32A H32D 109.5 . . ?
C30 C32A H32E 109.5 . . ?
H32D C32A H32E 109.5 . . ?
C30 C32A H32F 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C38 C33 C34 121.7(3) . . ?
C38 C33 N2 121.3(3) . . ?
C34 C33 N2 116.6(3) . . ?
C35 C34 C33 117.5(4) . . ?
C35 C34 C39 121.2(4) . . ?
C33 C34 C39 121.1(3) . . ?
C36 C35 C34 122.0(4) . . ?
C36 C35 H35 119.0 . . ?
C34 C35 H35 119.0 . . ?
C35 C36 C37 119.5(4) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C36 C37 C38 121.2(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 H37 119.4 . . ?
C33 C38 C37 117.9(4) . . ?
C33 C38 C42 123.1(3) . . ?
C37 C38 C42 118.8(4) . . ?
C34 C39 C40 114.7(4) . . ?
C34 C39 C41 108.5(3) . . ?
C40 C39 C41 109.9(4) . . ?
C34 C39 H39 107.8 . . ?
C40 C39 H39 107.8 . . ?
C41 C39 H39 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C38 C42 C44 112.9(4) . . ?
C38 C42 C43 110.0(3) . . ?
C44 C42 C43 110.3(4) . . ?
C38 C42 H42 107.9 . . ?
C44 C42 H42 107.9 . . ?
C43 C42 H42 107.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

_refine_diff_density_max         0.820
_refine_diff_density_min         -1.333
_refine_diff_density_rms         0.146



####################################################################### 
# 
# 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_ld210309As1
_database_code_depnum_ccdc_archive 'CCDC 2192914'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H45 As N2 O4'
_chemical_formula_sum            'C38 H45 As N2 O4'
_chemical_formula_weight         668.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   10.2024(7)
_cell_length_b                   11.4261(7)
_cell_length_c                   16.6186(10)
_cell_angle_alpha                102.369(3)
_cell_angle_beta                 99.956(3)
_cell_angle_gamma                107.749(3)
_cell_volume                     1742.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    51025
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_F_000             704
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.518
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    1.016
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3824
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.515
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            51025
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         27.631
_diffrn_reflns_theta_full        25.242
_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             8056
_reflns_number_gt                6873
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0495P)²+2.6357P] 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         8056
_refine_ls_number_parameters     422
_refine_ls_number_restraints     396
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1211
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.039
_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 0.46480(3) 0.61517(2) 0.73362(2) 0.01982(9) Uani 1 1 d . U . . .
O1 O 0.3777(2) 0.84437(19) 0.99866(13) 0.0317(4) Uani 1 1 d . U . . .
N1 N 0.4029(2) 0.5432(2) 0.81668(14) 0.0220(4) Uani 1 1 d . U . . .
C1 C 0.6415(3) 0.7106(2) 0.82537(16) 0.0203(5) Uani 1 1 d . U . . .
O2 O 0.2453(3) 0.8795(2) 0.89009(15) 0.0456(6) Uani 1 1 d . U . . .
N2 N 0.7215(2) 0.7275(2) 0.67041(14) 0.0240(5) Uani 1 1 d . U . . .
C2 C 0.6074(3) 0.7144(2) 0.90320(16) 0.0210(5) Uani 1 1 d . U . . .
C3 C 0.7135(3) 0.7696(3) 0.97879(17) 0.0283(6) Uani 1 1 d . U . . .
H3 H 0.6905 0.7736 1.0321 0.034 Uiso 1 1 calc R U . . .
O3 O 0.2168(2) 0.77021(19) 0.67797(13) 0.0312(4) Uani 1 1 d . U . . .
C4 C 0.8540(3) 0.8192(3) 0.97513(19) 0.0343(7) Uani 1 1 d . U . . .
H4 H 0.9277 0.8562 1.0265 0.041 Uiso 1 1 calc R U . . .
O4 O 0.4110(3) 0.9426(2) 0.74679(18) 0.0504(7) Uani 1 1 d . U . . .
C5 C 0.8883(3) 0.8154(3) 0.89773(19) 0.0314(6) Uani 1 1 d . U . . .
H5 H 0.9851 0.8495 0.8966 0.038 Uiso 1 1 calc R U . . .
C6 C 0.7810(3) 0.7614(3) 0.82093(17) 0.0241(5) Uani 1 1 d . U . . .
C7 C 0.4471(3) 0.6534(2) 0.89158(16) 0.0208(5) Uani 1 1 d . U . . .
H7 H 0.4204 0.6315 0.9431 0.025 Uiso 1 1 calc R U . . .
C9 C 0.3852(3) 0.7479(2) 0.78154(17) 0.0226(5) Uani 1 1 d . U . . .
C8 C 0.3832(3) 0.7487(2) 0.86165(17) 0.0219(5) Uani 1 1 d . U . . .
C10 C 0.3267(3) 0.8312(3) 0.91611(18) 0.0267(6) Uani 1 1 d . U . . .
C12 C 0.3410(3) 0.8332(3) 0.73575(18) 0.0255(5) Uani 1 1 d . U . . .
C11 C 0.3253(4) 0.9203(3) 1.0579(2) 0.0428(8) Uani 1 1 d . U . . .
H11A H 0.3330 1.0010 1.0441 0.064 Uiso 1 1 calc R U . . .
H11B H 0.3821 0.9389 1.1161 0.064 Uiso 1 1 calc R U . . .
H11C H 0.2254 0.8725 1.0535 0.064 Uiso 1 1 calc R U . . .
C13 C 0.1670(4) 0.8450(3) 0.6284(2) 0.0363(7) Uani 1 1 d . U . . .
H13A H 0.2395 0.8823 0.6003 0.054 Uiso 1 1 calc R U . . .
H13B H 0.1490 0.9138 0.6661 0.054 Uiso 1 1 calc R U . . .
H13C H 0.0787 0.7896 0.5853 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3190(3) 0.4151(2) 0.80933(15) 0.0209(5) Uani 1 1 d . U . . .
C15 C 0.3780(3) 0.3185(2) 0.79095(17) 0.0243(5) Uani 1 1 d . U . . .
C16 C 0.2955(3) 0.1932(3) 0.7834(2) 0.0334(6) Uani 1 1 d . U . . .
H16 H 0.3335 0.1273 0.7705 0.040 Uiso 1 1 calc R U . . .
C17 C 0.1595(4) 0.1626(3) 0.7943(2) 0.0396(7) Uani 1 1 d . U . . .
H17 H 0.1050 0.0765 0.7897 0.048 Uiso 1 1 calc R U . . .
C18 C 0.1029(3) 0.2573(3) 0.8118(2) 0.0349(7) Uani 1 1 d . U . . .
H18 H 0.0091 0.2353 0.8193 0.042 Uiso 1 1 calc R U . . .
C19 C 0.1794(3) 0.3844(3) 0.81897(17) 0.0269(6) Uani 1 1 d . U . . .
C20 C 0.5311(3) 0.3519(3) 0.78502(19) 0.0288(6) Uani 1 1 d . U . . .
H20 H 0.5539 0.4267 0.7610 0.035 Uiso 1 1 calc R U . . .
C21 C 0.6297(4) 0.3944(4) 0.8742(2) 0.0471(8) Uani 1 1 d . U . . .
H21A H 0.7289 0.4253 0.8710 0.071 Uiso 1 1 calc R U . . .
H21B H 0.6134 0.3217 0.8983 0.071 Uiso 1 1 calc R U . . .
H21C H 0.6103 0.4635 0.9105 0.071 Uiso 1 1 calc R U . . .
C22 C 0.5572(4) 0.2436(3) 0.7264(2) 0.0442(8) Uani 1 1 d . U . . .
H22A H 0.4870 0.2132 0.6711 0.066 Uiso 1 1 calc R U . . .
H22B H 0.5481 0.1729 0.7521 0.066 Uiso 1 1 calc R U . . .
H22C H 0.6532 0.2752 0.7182 0.066 Uiso 1 1 calc R U . . .
C23 C 0.1104(3) 0.4842(3) 0.8337(2) 0.0352(7) Uani 1 1 d . U . . .
H23 H 0.1818 0.5667 0.8337 0.042 Uiso 1 1 calc R U . A 1
C26 C 0.8173(3) 0.7600(3) 0.73919(17) 0.0246(5) Uani 1 1 d . U . . .
H26 H 0.9144 0.7840 0.7377 0.029 Uiso 1 1 calc R U . . .
C27 C 0.7605(3) 0.7269(3) 0.59209(17) 0.0240(5) Uani 1 1 d . U . . .
C28 C 0.7757(3) 0.6168(3) 0.54441(17) 0.0236(5) Uani 1 1 d . U . . .
C29 C 0.8051(3) 0.6180(3) 0.46559(17) 0.0278(6) Uani 1 1 d . U . . .
H29 H 0.8162 0.5447 0.4322 0.033 Uiso 1 1 calc R U . . .
C30 C 0.8184(3) 0.7230(3) 0.43500(18) 0.0329(6) Uani 1 1 d . U . . .
H30 H 0.8389 0.7218 0.3813 0.040 Uiso 1 1 calc R U . . .
C31 C 0.8018(4) 0.8295(3) 0.4826(2) 0.0380(7) Uani 1 1 d . U . . .
H31 H 0.8111 0.9014 0.4611 0.046 Uiso 1 1 calc R U . . .
C32 C 0.7718(3) 0.8341(3) 0.56159(19) 0.0327(6) Uani 1 1 d . U . . .
C33 C 0.7527(3) 0.4975(3) 0.57514(18) 0.0279(6) Uani 1 1 d . U . . .
H33 H 0.7875 0.5262 0.6387 0.033 Uiso 1 1 calc R U . . .
C34 C 0.5947(4) 0.4176(3) 0.5520(3) 0.0453(8) Uani 1 1 d . U . . .
H34A H 0.5587 0.3856 0.4899 0.068 Uiso 1 1 calc R U . . .
H34B H 0.5430 0.4708 0.5751 0.068 Uiso 1 1 calc R U . . .
H34C H 0.5808 0.3451 0.5762 0.068 Uiso 1 1 calc R U . . .
C35 C 0.8329(5) 0.4147(4) 0.5408(3) 0.0562(10) Uani 1 1 d . U . . .
H35A H 0.7954 0.3797 0.4788 0.084 Uiso 1 1 calc R U . . .
H35B H 0.8209 0.3443 0.5669 0.084 Uiso 1 1 calc R U . . .
H35C H 0.9343 0.4667 0.5543 0.084 Uiso 1 1 calc R U . . .
C36 C 0.7442(5) 0.9478(3) 0.6122(2) 0.0491(9) Uani 1 1 d . U . . .
H36 H 0.7842 0.9562 0.6734 0.059 Uiso 1 1 calc R U . B 1
C37 C 0.5930(7) 0.9209(5) 0.6029(4) 0.0595(11) Uani 0.716(8) 1 d . U P C 1
H37A H 0.5460 0.9063 0.5431 0.089 Uiso 0.716(8) 1 calc R U P C 1
H37B H 0.5789 0.9939 0.6386 0.089 Uiso 0.716(8) 1 calc R U P C 1
H37C H 0.5522 0.8442 0.6207 0.089 Uiso 0.716(8) 1 calc R U P C 1
C38 C 0.8192(9) 1.0769(7) 0.5998(6) 0.0595(11) Uani 0.716(8) 1 d . U P C 1
H38A H 0.7725 1.0809 0.5443 0.089 Uiso 0.716(8) 1 calc R U P C 1
H38B H 0.9190 1.0879 0.6020 0.089 Uiso 0.716(8) 1 calc R U P C 1
H38C H 0.8147 1.1452 0.6451 0.089 Uiso 0.716(8) 1 calc R U P C 1
C24 C 0.0744(11) 0.5077(11) 0.9176(5) 0.0574(16) Uani 0.650(15) 1 d . U P D 1
H24A H 0.0105 0.4273 0.9224 0.086 Uiso 0.650(15) 1 calc R U P D 1
H24B H 0.0273 0.5710 0.9217 0.086 Uiso 0.650(15) 1 calc R U P D 1
H24C H 0.1618 0.5403 0.9637 0.086 Uiso 0.650(15) 1 calc R U P D 1
C25 C -0.0230(11) 0.4547(10) 0.7603(4) 0.0574(16) Uani 0.650(15) 1 d . U P D 1
H25A H 0.0044 0.4507 0.7064 0.086 Uiso 0.650(15) 1 calc R U P D 1
H25B H -0.0630 0.5225 0.7722 0.086 Uiso 0.650(15) 1 calc R U P D 1
H25C H -0.0945 0.3722 0.7561 0.086 Uiso 0.650(15) 1 calc R U P D 1
C37A C 0.5934(18) 0.9570(13) 0.5516(11) 0.0595(11) Uani 0.284(8) 1 d . U P C 2
H37D H 0.6062 0.9600 0.4948 0.089 Uiso 0.284(8) 1 calc R U P C 2
H37E H 0.5781 1.0347 0.5794 0.089 Uiso 0.284(8) 1 calc R U P C 2
H37F H 0.5107 0.8816 0.5462 0.089 Uiso 0.284(8) 1 calc R U P C 2
C38A C 0.860(2) 1.0667(18) 0.6007(17) 0.0595(11) Uani 0.284(8) 1 d . U P C 2
H38D H 0.9551 1.0701 0.6270 0.089 Uiso 0.284(8) 1 calc R U P C 2
H38E H 0.8464 1.1457 0.6280 0.089 Uiso 0.284(8) 1 calc R U P C 2
H38F H 0.8500 1.0584 0.5398 0.089 Uiso 0.284(8) 1 calc R U P C 2
C24A C 0.0256(18) 0.4647(19) 0.9030(10) 0.0574(16) Uani 0.350(15) 1 d . U P D 2
H24D H -0.0062 0.5372 0.9190 0.086 Uiso 0.350(15) 1 calc R U P D 2
H24E H 0.0873 0.4597 0.9533 0.086 Uiso 0.350(15) 1 calc R U P D 2
H24F H -0.0574 0.3851 0.8798 0.086 Uiso 0.350(15) 1 calc R U P D 2
C25A C 0.037(2) 0.4864(17) 0.7548(9) 0.0574(16) Uani 0.350(15) 1 d . U P D 2
H25D H 0.1036 0.5086 0.7199 0.086 Uiso 0.350(15) 1 calc R U P D 2
H25E H -0.0091 0.5504 0.7640 0.086 Uiso 0.350(15) 1 calc R U P D 2
H25F H -0.0361 0.4017 0.7253 0.086 Uiso 0.350(15) 1 calc R U P D 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
As1 N1 1.858(2) . ?
As1 C1 1.975(3) . ?
As1 C9 2.012(3) . ?
O1 C10 1.339(3) . ?
O1 C11 1.452(3) . ?
N1 C14 1.419(3) . ?
N1 C7 1.458(3) . ?
C1 C6 1.385(4) . ?
C1 C2 1.392(3) . ?
O2 C10 1.199(3) . ?
N2 C26 1.269(4) . ?
N2 C27 1.424(3) . ?
C2 C3 1.386(4) . ?
C2 C7 1.528(4) . ?
C3 C4 1.389(4) . ?
C3 H3 0.9500 . ?
O3 C12 1.331(3) . ?
O3 C13 1.445(3) . ?
C4 C5 1.386(4) . ?
C4 H4 0.9500 . ?
O4 C12 1.191(3) . ?
C5 C6 1.406(4) . ?
C5 H5 0.9500 . ?
C6 C26 1.467(4) . ?
C7 C8 1.552(3) . ?
C7 H7 1.0000 . ?
C9 C8 1.333(4) . ?
C9 C12 1.483(3) . ?
C8 C10 1.479(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.406(4) . ?
C14 C15 1.413(4) . ?
C15 C16 1.388(4) . ?
C15 C20 1.517(4) . ?
C16 C17 1.378(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.375(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C23 1.512(4) . ?
C20 C21 1.523(5) . ?
C20 C22 1.524(4) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C25A 1.404(13) . ?
C23 C24 1.492(8) . ?
C23 C25 1.557(8) . ?
C23 C24A 1.568(17) . ?
C23 H23 1.0000 . ?
C26 H26 0.9500 . ?
C27 C32 1.403(4) . ?
C27 C28 1.404(4) . ?
C28 C29 1.395(4) . ?
C28 C33 1.522(4) . ?
C29 C30 1.379(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(4) . ?
C31 H31 0.9500 . ?
C32 C36 1.521(4) . ?
C33 C35 1.514(4) . ?
C33 C34 1.522(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.450(7) . ?
C36 C38 1.516(8) . ?
C36 C38A 1.58(2) . ?
C36 C37A 1.732(18) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 As1 C1 83.52(10) . . ?
N1 As1 C9 83.45(10) . . ?
C1 As1 C9 88.20(10) . . ?
C10 O1 C11 115.7(2) . . ?
C14 N1 C7 126.6(2) . . ?
C14 N1 As1 129.63(17) . . ?
C7 N1 As1 103.40(16) . . ?
C6 C1 C2 121.4(2) . . ?
C6 C1 As1 130.28(19) . . ?
C2 C1 As1 108.16(19) . . ?
C26 N2 C27 119.8(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 C7 128.0(2) . . ?
C1 C2 C7 111.7(2) . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C12 O3 C13 115.3(2) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.5(3) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 117.9(2) . . ?
C1 C6 C26 121.7(2) . . ?
C5 C6 C26 120.3(3) . . ?
N1 C7 C2 103.7(2) . . ?
N1 C7 C8 104.9(2) . . ?
C2 C7 C8 105.1(2) . . ?
N1 C7 H7 114.0 . . ?
C2 C7 H7 114.0 . . ?
C8 C7 H7 114.0 . . ?
C8 C9 C12 126.0(2) . . ?
C8 C9 As1 108.63(18) . . ?
C12 C9 As1 125.3(2) . . ?
C9 C8 C10 123.8(2) . . ?
C9 C8 C7 112.5(2) . . ?
C10 C8 C7 123.7(2) . . ?
O2 C10 O1 124.3(3) . . ?
O2 C10 C8 124.7(3) . . ?
O1 C10 C8 111.0(2) . . ?
O4 C12 O3 124.5(2) . . ?
O4 C12 C9 124.1(3) . . ?
O3 C12 C9 111.4(2) . . ?
O1 C11 H11A 109.5 . . ?
O1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C13 H13A 109.5 . . ?
O3 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O3 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.6(2) . . ?
C19 C14 N1 120.8(2) . . ?
C15 C14 N1 118.7(2) . . ?
C16 C15 C14 118.5(3) . . ?
C16 C15 C20 120.5(3) . . ?
C14 C15 C20 120.9(2) . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C18 C17 C16 119.7(3) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 121.8(3) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C18 C19 C14 118.1(3) . . ?
C18 C19 C23 120.0(3) . . ?
C14 C19 C23 121.8(3) . . ?
C15 C20 C21 109.4(3) . . ?
C15 C20 C22 113.4(3) . . ?
C21 C20 C22 111.3(3) . . ?
C15 C20 H20 107.5 . . ?
C21 C20 H20 107.5 . . ?
C22 C20 H20 107.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C25A C23 C19 109.1(7) . . ?
C24 C23 C19 114.2(4) . . ?
C24 C23 C25 110.0(4) . . ?
C19 C23 C25 112.5(4) . . ?
C25A C23 C24A 117.7(8) . . ?
C19 C23 C24A 109.7(7) . . ?
C24 C23 H23 106.5 . . ?
C19 C23 H23 106.5 . . ?
C25 C23 H23 106.5 . . ?
N2 C26 C6 121.2(2) . . ?
N2 C26 H26 119.4 . . ?
C6 C26 H26 119.4 . . ?
C32 C27 C28 121.7(2) . . ?
C32 C27 N2 118.4(2) . . ?
C28 C27 N2 119.7(2) . . ?
C29 C28 C27 117.6(2) . . ?
C29 C28 C33 121.1(2) . . ?
C27 C28 C33 121.3(2) . . ?
C30 C29 C28 121.6(3) . . ?
C30 C29 H29 119.2 . . ?
C28 C29 H29 119.2 . . ?
C31 C30 C29 119.7(3) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C32 121.5(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 117.9(3) . . ?
C31 C32 C36 121.9(3) . . ?
C27 C32 C36 120.1(3) . . ?
C35 C33 C34 109.4(3) . . ?
C35 C33 C28 113.5(3) . . ?
C34 C33 C28 110.4(2) . . ?
C35 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C28 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C38 112.4(4) . . ?
C37 C36 C32 111.4(4) . . ?
C38 C36 C32 116.3(4) . . ?
C32 C36 C38A 103.2(7) . . ?
C32 C36 C37A 107.1(5) . . ?
C38A C36 C37A 99.0(10) . . ?
C37 C36 H36 105.2 . . ?
C38 C36 H36 105.2 . . ?
C32 C36 H36 105.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C36 C37A H37D 109.5 . . ?
C36 C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36 C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C36 C38A H38D 109.5 . . ?
C36 C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
C36 C38A H38F 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C23 C24A H24D 109.5 . . ?
C23 C24A H24E 109.5 . . ?
H24D C24A H24E 109.5 . . ?
C23 C24A H24F 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?
C23 C25A H25D 109.5 . . ?
C23 C25A H25E 109.5 . . ?
H25D C25A H25E 109.5 . . ?
C23 C25A H25F 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?

_refine_diff_density_max         1.107
_refine_diff_density_min         -0.808
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_ld210521As1
_database_code_depnum_ccdc_archive 'CCDC 2192919'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;



_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 As N2 O4'
_chemical_formula_sum            'C38 H47 As N2 O4'
_chemical_formula_weight         670.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.1958(5)
_cell_length_b                   12.5602(6)
_cell_length_c                   12.8491(6)
_cell_angle_alpha                89.006(2)
_cell_angle_beta                 80.927(2)
_cell_angle_gamma                80.477(2)
_cell_volume                     1759.59(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    54993
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_F_000             708
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.427
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.007
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6638
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.890
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            54993
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.276
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8124
_reflns_number_gt                6961
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0317P)²+1.1865P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8124
_refine_ls_number_parameters     424
_refine_ls_number_restraints     351
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0795
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.023
_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 0.67408(2) 0.43624(2) 0.49573(2) 0.01675(6) Uani 1 1 d . . . . .
O1 O 0.82284(15) 0.60854(12) 0.13097(11) 0.0322(3) Uani 1 1 d . . . . .
H1 H 0.7563(19) 0.4701(17) 0.0970(17) 0.018(5) Uiso 1 1 d . . . . .
N1 N 0.72799(14) 0.41989(12) 0.12567(11) 0.0145(3) Uani 1 1 d . . . . .
C1 C 0.61298(15) 0.34881(13) 0.40435(13) 0.0136(3) Uani 1 1 d . . . . .
O2 O 0.93989(12) 0.57631(12) 0.25769(11) 0.0269(3) Uani 1 1 d . . . . .
H2 H 0.416(2) 0.1643(17) 0.6118(17) 0.023(6) Uiso 1 1 d . . . . .
N2 N 0.48707(15) 0.15534(13) 0.60495(13) 0.0197(3) Uani 1 1 d . . . . .
C2 C 0.62729(15) 0.36082(13) 0.29328(13) 0.0138(3) Uani 1 1 d . . . . .
C3 C 0.56058(16) 0.30194(14) 0.23647(14) 0.0183(4) Uani 1 1 d . . . . .
H3 H 0.564790 0.311966 0.162606 0.022 Uiso 1 1 calc R U . . .
O3 O 0.76957(12) 0.70458(10) 0.41234(11) 0.0226(3) Uani 1 1 d . . . . .
C4 C 0.49033(18) 0.23105(16) 0.28585(15) 0.0233(4) Uani 1 1 d . . . . .
H4 H 0.445009 0.193616 0.246487 0.028 Uiso 1 1 calc R U . . .
O4 O 0.86009(14) 0.57638(11) 0.51206(11) 0.0292(3) Uani 1 1 d . . . . .
C5 C 0.48496(17) 0.21340(15) 0.39443(15) 0.0212(4) Uani 1 1 d . . . . .
H5 H 0.440643 0.160268 0.427167 0.025 Uiso 1 1 calc R U . . .
C6 C 0.54291(15) 0.27191(13) 0.45384(14) 0.0152(3) Uani 1 1 d . . . . .
C7 C 0.70525(15) 0.43013(13) 0.23482(13) 0.0129(3) Uani 1 1 d . . . . .
C8 C 0.75643(15) 0.50692(13) 0.28369(13) 0.0140(3) Uani 1 1 d . . . . .
C9 C 0.74553(16) 0.51974(13) 0.39400(14) 0.0149(3) Uani 1 1 d . . . . .
C10 C 0.83988(17) 0.57002(14) 0.21532(15) 0.0191(4) Uani 1 1 d . . . . .
C11 C 1.0171(2) 0.6503(2) 0.2067(2) 0.0492(7) Uani 1 1 d . . . . .
H11A H 1.044710 0.628847 0.132725 0.074 Uiso 1 1 calc R U . . .
H11B H 1.088474 0.648425 0.242529 0.074 Uiso 1 1 calc R U . . .
H11C H 0.970245 0.723705 0.210410 0.074 Uiso 1 1 calc R U . . .
C12 C 0.79269(16) 0.61129(14) 0.43726(14) 0.0174(4) Uani 1 1 d . . . . .
C13 C 0.9061(3) 0.65871(19) 0.5641(2) 0.0444(6) Uani 1 1 d . . . . .
H13A H 0.953241 0.699157 0.511285 0.067 Uiso 1 1 calc R U . . .
H13B H 0.959120 0.624697 0.613287 0.067 Uiso 1 1 calc R U . . .
H13C H 0.837092 0.708083 0.602828 0.067 Uiso 1 1 calc R U . . .
C14 C 0.77117(15) 0.32008(13) 0.06778(13) 0.0138(3) Uani 1 1 d . . . . .
C15 C 0.71291(16) 0.30019(14) -0.01785(14) 0.0173(3) Uani 1 1 d . . . . .
C16 C 0.75646(17) 0.20605(15) -0.07704(14) 0.0204(4) Uani 1 1 d . . . . .
H16 H 0.718686 0.192219 -0.135505 0.025 Uiso 1 1 calc R U . . .
C17 C 0.85354(18) 0.13249(15) -0.05224(15) 0.0229(4) Uani 1 1 d . . . . .
H17 H 0.881419 0.068076 -0.092735 0.027 Uiso 1 1 calc R U . . .
C19 C 0.87213(16) 0.24718(14) 0.09224(14) 0.0164(3) Uani 1 1 d . . . . .
C26 C 0.52874(16) 0.25694(14) 0.57248(14) 0.0171(4) Uani 1 1 d . . . . .
H26A H 0.608508 0.258462 0.595992 0.021 Uiso 1 1 calc R U . . .
H26B H 0.469020 0.317767 0.607383 0.021 Uiso 1 1 calc R U . . .
C25 C 0.9304(2) 0.18633(19) 0.26858(17) 0.0327(5) Uani 1 1 d . . . . .
H25A H 0.843182 0.190504 0.297049 0.049 Uiso 1 1 calc R U . . .
H25B H 0.974586 0.203682 0.324412 0.049 Uiso 1 1 calc R U . . .
H25C H 0.963884 0.113127 0.241828 0.049 Uiso 1 1 calc R U . . .
C24 C 1.0807(2) 0.2644(2) 0.13434(18) 0.0375(5) Uani 1 1 d . . . . .
H24A H 1.116947 0.191501 0.108111 0.056 Uiso 1 1 calc R U . . .
H24B H 1.123716 0.283970 0.190094 0.056 Uiso 1 1 calc R U . . .
H24C H 1.088217 0.315839 0.076437 0.056 Uiso 1 1 calc R U . . .
C23 C 0.94513(16) 0.26709(15) 0.17863(14) 0.0192(4) Uani 1 1 d . . . . .
H23 H 0.911742 0.340994 0.208389 0.023 Uiso 1 1 calc R U . . .
C22 C 0.4966(2) 0.3177(2) -0.0588(3) 0.0570(8) Uani 1 1 d . . . . .
H22A H 0.424087 0.370566 -0.067460 0.085 Uiso 1 1 calc R U . . .
H22B H 0.478055 0.274803 0.004391 0.085 Uiso 1 1 calc R U . . .
H22C H 0.519448 0.269842 -0.120699 0.085 Uiso 1 1 calc R U . . .
C21 C 0.6402(3) 0.4389(2) -0.1460(2) 0.0624(9) Uani 1 1 d . . . . .
H21A H 0.676107 0.387953 -0.203776 0.094 Uiso 1 1 calc R U . . .
H21B H 0.700575 0.483673 -0.133477 0.094 Uiso 1 1 calc R U . . .
H21C H 0.567478 0.485244 -0.164742 0.094 Uiso 1 1 calc R U . . .
C20 C 0.60412(18) 0.37719(16) -0.04712(16) 0.0260(4) Uani 1 1 d . . . . .
H20 H 0.575047 0.430882 0.011736 0.031 Uiso 1 1 calc R U . . .
C27 C 0.53511(16) 0.09600(14) 0.68754(14) 0.0157(3) Uani 1 1 d . . . . .
C28 C 0.45492(16) 0.07169(14) 0.77794(14) 0.0164(3) Uani 1 1 d . . . . .
C29 C 0.50346(17) 0.00940(15) 0.85656(14) 0.0203(4) Uani 1 1 d . . . . .
H29 H 0.450110 -0.007573 0.917407 0.024 Uiso 1 1 calc R U . . .
C30 C 0.62799(18) -0.02837(15) 0.84788(15) 0.0223(4) Uani 1 1 d . . . . .
H30 H 0.659929 -0.069759 0.902855 0.027 Uiso 1 1 calc R U . . .
C31 C 0.70536(17) -0.00545(15) 0.75877(14) 0.0201(4) Uani 1 1 d . . . . .
H31 H 0.790742 -0.031722 0.753157 0.024 Uiso 1 1 calc R U . . .
C32 C 0.66166(16) 0.05522(14) 0.67675(14) 0.0169(3) Uani 1 1 d . . . . .
C33 C 0.31755(17) 0.10911(16) 0.78677(15) 0.0219(4) Uani 1 1 d . . . . .
H33 H 0.304661 0.180462 0.750917 0.026 Uiso 1 1 calc R U . . .
C34 C 0.2610(2) 0.0303(2) 0.72836(18) 0.0368(5) Uani 1 1 d . . . . .
H34A H 0.304278 0.020857 0.655790 0.055 Uiso 1 1 calc R U . . .
H34B H 0.174276 0.059010 0.727635 0.055 Uiso 1 1 calc R U . . .
H34C H 0.268260 -0.039449 0.764112 0.055 Uiso 1 1 calc R U . . .
C35 C 0.25088(19) 0.12454(18) 0.89968(16) 0.0304(5) Uani 1 1 d . . . . .
H35A H 0.165070 0.156854 0.899236 0.046 Uiso 1 1 calc R U . . .
H35B H 0.290292 0.172305 0.937795 0.046 Uiso 1 1 calc R U . . .
H35C H 0.254388 0.054384 0.934663 0.046 Uiso 1 1 calc R U . . .
C36 C 0.75212(17) 0.07162(15) 0.57852(15) 0.0210(4) Uani 1 1 d . . . . .
H36 H 0.704129 0.106431 0.524050 0.025 Uiso 1 1 calc R U . . .
C37 C 0.82454(19) -0.03602(17) 0.53328(16) 0.0289(4) Uani 1 1 d . . . . .
H37A H 0.767453 -0.083636 0.519923 0.043 Uiso 1 1 calc R U . . .
H37B H 0.875757 -0.070072 0.583840 0.043 Uiso 1 1 calc R U . . .
H37C H 0.876823 -0.023313 0.467104 0.043 Uiso 1 1 calc R U . . .
C38 C 0.84068(18) 0.14652(18) 0.60020(18) 0.0303(5) Uani 1 1 d . . . . .
H38A H 0.893954 0.158830 0.534451 0.045 Uiso 1 1 calc R U . . .
H38B H 0.890924 0.112977 0.651655 0.045 Uiso 1 1 calc R U . . .
H38C H 0.793758 0.215637 0.628339 0.045 Uiso 1 1 calc R U . . .
C18 C 0.91010(17) 0.15292(15) 0.03180(15) 0.0213(4) Uani 1 1 d . . . . .
H18 H 0.976390 0.101555 0.048797 0.026 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 C9 1.8300(17) . ?
As1 C1 1.8972(16) . ?
O1 C10 1.209(2) . ?
N1 C7 1.390(2) . ?
N1 C14 1.441(2) . ?
N1 H1 0.81(2) . ?
C1 C2 1.419(2) . ?
C1 C6 1.423(2) . ?
O2 C10 1.334(2) . ?
O2 C11 1.452(2) . ?
N2 C27 1.411(2) . ?
N2 C26 1.462(2) . ?
N2 H2 0.78(2) . ?
C2 C3 1.418(2) . ?
C2 C7 1.451(2) . ?
C3 C4 1.367(3) . ?
C3 H3 0.9500 . ?
O3 C12 1.206(2) . ?
C4 C5 1.402(3) . ?
C4 H4 0.9500 . ?
O4 C12 1.338(2) . ?
O4 C13 1.445(2) . ?
C5 C6 1.370(2) . ?
C5 H5 0.9500 . ?
C6 C26 1.519(2) . ?
C7 C8 1.404(2) . ?
C8 C9 1.413(2) . ?
C8 C10 1.495(2) . ?
C9 C12 1.492(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C19 1.405(2) . ?
C14 C15 1.410(2) . ?
C15 C16 1.392(2) . ?
C15 C20 1.517(2) . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(3) . ?
C17 H17 0.9500 . ?
C19 C18 1.395(3) . ?
C19 C23 1.525(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 C23 1.532(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.529(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23 1.0000 . ?
C22 C20 1.546(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C21 C20 1.512(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C20 H20 1.0000 . ?
C27 C32 1.410(2) . ?
C27 C28 1.413(2) . ?
C28 C29 1.390(2) . ?
C28 C33 1.519(3) . ?
C29 C30 1.384(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(2) . ?
C31 H31 0.9500 . ?
C32 C36 1.523(2) . ?
C33 C35 1.523(3) . ?
C33 C34 1.525(3) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.529(3) . ?
C36 C38 1.533(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C18 H18 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 As1 C1 97.14(7) . . ?
C7 N1 C14 125.39(14) . . ?
C7 N1 H1 112.8(15) . . ?
C14 N1 H1 112.4(15) . . ?
C2 C1 C6 119.87(15) . . ?
C2 C1 As1 123.94(12) . . ?
C6 C1 As1 116.08(12) . . ?
C10 O2 C11 115.53(17) . . ?
C27 N2 C26 119.48(15) . . ?
C27 N2 H2 113.4(16) . . ?
C26 N2 H2 108.7(16) . . ?
C3 C2 C1 117.80(15) . . ?
C3 C2 C7 118.29(15) . . ?
C1 C2 C7 123.92(15) . . ?
C4 C3 C2 121.33(16) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 120.21(17) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C12 O4 C13 115.70(15) . . ?
C6 C5 C4 120.75(16) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.72(16) . . ?
C5 C6 C26 119.88(15) . . ?
C1 C6 C26 120.37(15) . . ?
N1 C7 C8 119.37(15) . . ?
N1 C7 C2 117.75(14) . . ?
C8 C7 C2 122.87(15) . . ?
C7 C8 C9 124.13(15) . . ?
C7 C8 C10 117.83(15) . . ?
C9 C8 C10 117.63(15) . . ?
C8 C9 C12 119.46(15) . . ?
C8 C9 As1 126.97(13) . . ?
C12 C9 As1 113.55(12) . . ?
O1 C10 O2 123.20(17) . . ?
O1 C10 C8 125.58(17) . . ?
O2 C10 C8 111.19(15) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.20(16) . . ?
O3 C12 C9 125.36(16) . . ?
O4 C12 C9 110.37(15) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 120.81(16) . . ?
C19 C14 N1 121.20(15) . . ?
C15 C14 N1 117.91(15) . . ?
C16 C15 C14 118.65(16) . . ?
C16 C15 C20 118.97(16) . . ?
C14 C15 C20 122.38(16) . . ?
C17 C16 C15 121.13(17) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.71(17) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C19 C14 118.09(16) . . ?
C18 C19 C23 118.18(16) . . ?
C14 C19 C23 123.69(16) . . ?
N2 C26 C6 112.22(15) . . ?
N2 C26 H26A 109.2 . . ?
C6 C26 H26A 109.2 . . ?
N2 C26 H26B 109.2 . . ?
C6 C26 H26B 109.2 . . ?
H26A C26 H26B 107.9 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C23 C24 111.30(16) . . ?
C19 C23 C25 111.48(15) . . ?
C24 C23 C25 110.66(17) . . ?
C19 C23 H23 107.7 . . ?
C24 C23 H23 107.7 . . ?
C25 C23 H23 107.7 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C20 C15 111.40(18) . . ?
C21 C20 C22 110.9(2) . . ?
C15 C20 C22 111.51(18) . . ?
C21 C20 H20 107.6 . . ?
C15 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C32 C27 N2 119.97(16) . . ?
C32 C27 C28 120.19(16) . . ?
N2 C27 C28 119.71(16) . . ?
C29 C28 C27 118.86(16) . . ?
C29 C28 C33 120.64(16) . . ?
C27 C28 C33 120.45(15) . . ?
C30 C29 C28 121.27(17) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C31 C30 C29 119.47(17) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 121.77(17) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C27 118.39(16) . . ?
C31 C32 C36 118.46(16) . . ?
C27 C32 C36 123.12(16) . . ?
C28 C33 C35 114.06(16) . . ?
C28 C33 C34 109.90(17) . . ?
C35 C33 C34 109.90(17) . . ?
C28 C33 H33 107.6 . . ?
C35 C33 H33 107.6 . . ?
C34 C33 H33 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C37 111.43(16) . . ?
C32 C36 C38 111.76(16) . . ?
C37 C36 C38 109.87(16) . . ?
C32 C36 H36 107.9 . . ?
C37 C36 H36 107.9 . . ?
C38 C36 H36 107.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C17 C18 C19 121.57(17) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.81(2) 2.08(2) 2.758(2) 141(2) . yes
N2 H2 O3 0.78(2) 2.48(2) 3.149(2) 144(2) 2_666 yes

_refine_diff_density_max         0.549
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.060



####################################################################### 
# 
# 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_ld210424As1
_database_code_depnum_ccdc_archive 'CCDC 2192917'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 As N2 O4'
_chemical_formula_sum            'C38 H47 As N2 O4'
_chemical_formula_weight         670.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   30.1953(13)
_cell_length_b                   10.8768(5)
_cell_length_c                   25.0422(16)
_cell_angle_alpha                90
_cell_angle_beta                 123.4430(10)
_cell_angle_gamma                90
_cell_volume                     6862.9(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    89196
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             2832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.291
_exptl_crystal_size_mid          0.236
_exptl_crystal_size_min          0.078
_exptl_absorpt_coefficient_mu    1.032
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.910
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            89196
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_av_R_equivalents  0.1074
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         2.445
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7910
_reflns_number_gt                6206
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0255P)²+18.2055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7910
_refine_ls_number_parameters     420
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0411
_refine_ls_wR_factor_ref         0.0855
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.007
_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 0.32569(2) 0.60276(2) 0.66781(2) 0.01369(6) Uani 1 1 d . . . . .
O1 O 0.42775(6) 0.25269(16) 0.68327(7) 0.0241(4) Uani 1 1 d . . . . .
H1 H 0.4489(10) 0.287(2) 0.7706(12) 0.018(7) Uiso 1 1 d . . . . .
N1 N 0.43878(7) 0.32637(18) 0.79028(9) 0.0158(4) Uani 1 1 d . . . . .
C1 C 0.33688(8) 0.5526(2) 0.74793(10) 0.0141(4) Uani 1 1 d . . . . .
O2 O 0.35024(7) 0.29381(19) 0.59171(8) 0.0342(5) Uani 1 1 d . . . . .
N2 N 0.27069(7) 0.69741(17) 0.65771(8) 0.0165(4) Uani 1 1 d . . . . .
C2 C 0.36740(8) 0.4504(2) 0.78187(10) 0.0140(4) Uani 1 1 d . . . . .
C3 C 0.36811(9) 0.4136(2) 0.83545(10) 0.0174(5) Uani 1 1 d . . . . .
H3 H 0.388851 0.344824 0.859824 0.021 Uiso 1 1 calc R U . . .
O3 O 0.26846(6) 0.31093(17) 0.69038(8) 0.0272(4) Uani 1 1 d . . . . .
C4 C 0.33834(9) 0.4776(2) 0.85331(10) 0.0194(5) Uani 1 1 d . . . . .
H4 H 0.340581 0.454898 0.891362 0.023 Uiso 1 1 calc R U . . .
O4 O 0.21537(6) 0.41053(16) 0.59766(8) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.30544(9) 0.5741(2) 0.81658(10) 0.0179(5) Uani 1 1 d . . . . .
H5 H 0.284278 0.614823 0.828451 0.021 Uiso 1 1 calc R U . . .
C6 C 0.30372(8) 0.6108(2) 0.76197(10) 0.0152(4) Uani 1 1 d . . . . .
C7 C 0.39047(8) 0.37906(19) 0.75191(10) 0.0143(4) Uani 1 1 d . . . . .
C9 C 0.30630(8) 0.4227(2) 0.64157(10) 0.0153(5) Uani 1 1 d . . . . .
H9 H 0.295489 0.413008 0.596197 0.018 Uiso 1 1 calc R U . . .
C8 C 0.36118(8) 0.3669(2) 0.68546(10) 0.0143(4) Uani 1 1 d . . . . .
C10 C 0.38381(9) 0.3007(2) 0.65599(10) 0.0174(5) Uani 1 1 d . . . . .
C11 C 0.36987(13) 0.2264(4) 0.55918(13) 0.0636(12) Uani 1 1 d . . . . .
H11A H 0.341803 0.220010 0.513583 0.095 Uiso 1 1 calc R U . . .
H11B H 0.380695 0.143860 0.577621 0.095 Uiso 1 1 calc R U . . .
H11C H 0.400442 0.269706 0.564258 0.095 Uiso 1 1 calc R U . . .
C12 C 0.26331(9) 0.3731(2) 0.64775(10) 0.0174(5) Uani 1 1 d . . . . .
C13 C 0.17055(9) 0.3757(3) 0.60017(13) 0.0345(7) Uani 1 1 d . . . . .
H13A H 0.138049 0.410187 0.563159 0.052 Uiso 1 1 calc R U . . .
H13B H 0.175296 0.407326 0.639659 0.052 Uiso 1 1 calc R U . . .
H13C H 0.167794 0.285852 0.599414 0.052 Uiso 1 1 calc R U . . .
C20 C 0.48598(10) 0.5710(2) 0.83739(13) 0.0282(6) Uani 1 1 d . . . . .
H20 H 0.457050 0.547017 0.792881 0.034 Uiso 1 1 calc R U . . .
C14 C 0.47473(8) 0.3462(2) 0.85772(10) 0.0171(5) Uani 1 1 d . . . . .
C15 C 0.49547(9) 0.4633(2) 0.88095(11) 0.0224(5) Uani 1 1 d . . . . .
C21 C 0.53613(11) 0.5945(3) 0.83771(15) 0.0476(8) Uani 1 1 d . . . . .
H21A H 0.543839 0.522239 0.820797 0.071 Uiso 1 1 calc R U . . .
H21B H 0.566071 0.610282 0.881628 0.071 Uiso 1 1 calc R U . . .
H21C H 0.530561 0.666100 0.810918 0.071 Uiso 1 1 calc R U . . .
C16 C 0.52875(10) 0.4775(3) 0.94724(12) 0.0333(6) Uani 1 1 d . . . . .
H16 H 0.543102 0.556314 0.964487 0.040 Uiso 1 1 calc R U . . .
C17 C 0.54124(11) 0.3795(3) 0.98822(12) 0.0371(7) Uani 1 1 d . . . . .
H17 H 0.563077 0.391819 1.033186 0.045 Uiso 1 1 calc R U . . .
C18 C 0.52214(10) 0.2642(3) 0.96409(12) 0.0308(6) Uani 1 1 d . . . . .
H18 H 0.531904 0.196923 0.992687 0.037 Uiso 1 1 calc R U . . .
C19 C 0.48875(9) 0.2442(2) 0.89850(11) 0.0221(5) Uani 1 1 d . . . . .
C26 C 0.26437(9) 0.7001(2) 0.71216(10) 0.0173(5) Uani 1 1 d . . . . .
H26A H 0.227768 0.676052 0.697736 0.021 Uiso 1 1 calc R U . . .
H26B H 0.271116 0.783995 0.730349 0.021 Uiso 1 1 calc R U . . .
C25 C 0.51164(12) 0.0497(3) 0.86498(19) 0.0570(10) Uani 1 1 d . . . . .
H25A H 0.498001 -0.030776 0.844890 0.085 Uiso 1 1 calc R U . . .
H25B H 0.544318 0.038601 0.907357 0.085 Uiso 1 1 calc R U . . .
H25C H 0.519169 0.099507 0.838263 0.085 Uiso 1 1 calc R U . . .
C24 C 0.45626(14) 0.0364(4) 0.91084(15) 0.0690(13) Uani 1 1 d . . . . .
H24A H 0.432451 0.082049 0.918785 0.104 Uiso 1 1 calc R U . . .
H24B H 0.488856 0.015207 0.951757 0.104 Uiso 1 1 calc R U . . .
H24C H 0.438649 -0.039028 0.887134 0.104 Uiso 1 1 calc R U . . .
C23 C 0.46989(9) 0.1153(2) 0.87191(12) 0.0291(6) Uani 1 1 d . . . . .
H23 H 0.436940 0.123879 0.828070 0.035 Uiso 1 1 calc R U . . .
C22 C 0.46770(13) 0.6864(3) 0.85512(16) 0.0477(8) Uani 1 1 d . . . . .
H22A H 0.458022 0.750262 0.822855 0.072 Uiso 1 1 calc R U . . .
H22B H 0.496566 0.716331 0.897076 0.072 Uiso 1 1 calc R U . . .
H22C H 0.436821 0.666413 0.856752 0.072 Uiso 1 1 calc R U . . .
C27 C 0.25578(9) 0.8065(2) 0.61911(10) 0.0165(5) Uani 1 1 d . . . . .
C28 C 0.28650(9) 0.9137(2) 0.64346(10) 0.0199(5) Uani 1 1 d . . . . .
C29 C 0.27049(10) 1.0184(2) 0.60514(12) 0.0261(5) Uani 1 1 d . . . . .
H29 H 0.290618 1.091896 0.621560 0.031 Uiso 1 1 calc R U . . .
C30 C 0.22568(11) 1.0167(2) 0.54354(12) 0.0318(6) Uani 1 1 d . . . . .
H30 H 0.215210 1.088620 0.517833 0.038 Uiso 1 1 calc R U . . .
C31 C 0.19627(11) 0.9107(2) 0.51951(12) 0.0304(6) Uani 1 1 d . . . . .
H31 H 0.165742 0.910154 0.476964 0.036 Uiso 1 1 calc R U . . .
C32 C 0.21032(9) 0.8038(2) 0.55631(11) 0.0217(5) Uani 1 1 d . . . . .
C33 C 0.33708(9) 0.9197(2) 0.71009(11) 0.0229(5) Uani 1 1 d . . . . .
H33 H 0.342560 0.837258 0.730485 0.028 Uiso 1 1 calc R U . . .
C34 C 0.38521(11) 0.9466(3) 0.70674(14) 0.0357(7) Uani 1 1 d . . . . .
H34A H 0.387597 0.884370 0.680133 0.054 Uiso 1 1 calc R U . . .
H34B H 0.417541 0.944561 0.749958 0.054 Uiso 1 1 calc R U . . .
H34C H 0.381334 1.028156 0.687971 0.054 Uiso 1 1 calc R U . . .
C35 C 0.33179(10) 1.0139(3) 0.75147(12) 0.0304(6) Uani 1 1 d . . . . .
H35A H 0.328916 1.096547 0.734238 0.046 Uiso 1 1 calc R U . . .
H35B H 0.363132 1.009731 0.795405 0.046 Uiso 1 1 calc R U . . .
H35C H 0.299932 0.995897 0.751342 0.046 Uiso 1 1 calc R U . . .
C36 C 0.17675(10) 0.6888(2) 0.52912(12) 0.0278(6) Uani 1 1 d . . . . .
H36 H 0.196854 0.619096 0.558905 0.033 Uiso 1 1 calc R U . . .
C37 C 0.16521(17) 0.6558(4) 0.46390(18) 0.0662(12) Uani 1 1 d . . . . .
H37A H 0.144675 0.579339 0.448985 0.099 Uiso 1 1 calc R U . . .
H37B H 0.198701 0.644632 0.466860 0.099 Uiso 1 1 calc R U . . .
H37C H 0.144767 0.722112 0.433604 0.099 Uiso 1 1 calc R U . . .
C38 C 0.12522(14) 0.7031(4) 0.5248(2) 0.0657(11) Uani 1 1 d . . . . .
H38A H 0.105706 0.773918 0.497720 0.099 Uiso 1 1 calc R U . . .
H38B H 0.132659 0.716142 0.567773 0.099 Uiso 1 1 calc R U . . .
H38C H 0.103788 0.628589 0.506232 0.099 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 N2 1.8490(18) . ?
As1 C1 1.921(2) . ?
As1 C9 2.046(2) . ?
O1 C10 1.225(3) . ?
N1 C7 1.354(3) . ?
N1 C14 1.434(3) . ?
N1 H1 0.83(3) . ?
C1 C6 1.384(3) . ?
C1 C2 1.394(3) . ?
O2 C10 1.351(3) . ?
O2 C11 1.444(3) . ?
N2 C27 1.437(3) . ?
N2 C26 1.478(3) . ?
C2 C3 1.389(3) . ?
C2 C7 1.492(3) . ?
C3 C4 1.392(3) . ?
C3 H3 0.9500 . ?
O3 C12 1.199(3) . ?
C4 C5 1.388(3) . ?
C4 H4 0.9500 . ?
O4 C12 1.354(3) . ?
O4 C13 1.440(3) . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C6 C26 1.509(3) . ?
C7 C8 1.395(3) . ?
C9 C12 1.490(3) . ?
C9 C8 1.521(3) . ?
C9 H9 1.0000 . ?
C8 C10 1.445(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C15 1.516(3) . ?
C20 C21 1.531(4) . ?
C20 C22 1.532(4) . ?
C20 H20 1.0000 . ?
C14 C15 1.397(3) . ?
C14 C19 1.406(3) . ?
C15 C16 1.397(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.380(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.373(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.522(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 C23 1.539(4) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.516(4) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 C28 1.403(3) . ?
C27 C32 1.407(3) . ?
C28 C29 1.393(3) . ?
C28 C33 1.521(3) . ?
C29 C30 1.382(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.375(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.515(4) . ?
C33 C35 1.527(3) . ?
C33 C34 1.529(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.508(4) . ?
C36 C37 1.513(4) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 As1 C1 85.92(9) . . ?
N2 As1 C9 114.37(9) . . ?
C1 As1 C9 85.30(9) . . ?
C7 N1 C14 126.3(2) . . ?
C7 N1 H1 113.9(17) . . ?
C14 N1 H1 119.3(17) . . ?
C6 C1 C2 122.5(2) . . ?
C6 C1 As1 113.57(16) . . ?
C2 C1 As1 122.67(17) . . ?
C10 O2 C11 115.36(19) . . ?
C27 N2 C26 116.92(17) . . ?
C27 N2 As1 118.46(14) . . ?
C26 N2 As1 116.59(13) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 124.9(2) . . ?
C1 C2 C7 116.30(19) . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 121.2(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C12 O4 C13 115.55(19) . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 118.4(2) . . ?
C1 C6 C26 115.78(19) . . ?
C5 C6 C26 125.5(2) . . ?
N1 C7 C8 122.2(2) . . ?
N1 C7 C2 118.81(19) . . ?
C8 C7 C2 118.95(19) . . ?
C12 C9 C8 116.44(18) . . ?
C12 C9 As1 115.11(15) . . ?
C8 C9 As1 98.31(14) . . ?
C12 C9 H9 108.8 . . ?
C8 C9 H9 108.8 . . ?
As1 C9 H9 108.8 . . ?
C7 C8 C10 119.27(19) . . ?
C7 C8 C9 123.10(19) . . ?
C10 C8 C9 117.62(18) . . ?
O1 C10 O2 120.8(2) . . ?
O1 C10 C8 126.8(2) . . ?
O2 C10 C8 112.36(19) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 122.8(2) . . ?
O3 C12 C9 127.1(2) . . ?
O4 C12 C9 110.05(19) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C21 109.3(2) . . ?
C15 C20 C22 112.3(2) . . ?
C21 C20 C22 112.0(3) . . ?
C15 C20 H20 107.7 . . ?
C21 C20 H20 107.7 . . ?
C22 C20 H20 107.7 . . ?
C15 C14 C19 122.0(2) . . ?
C15 C14 N1 120.2(2) . . ?
C19 C14 N1 117.8(2) . . ?
C16 C15 C14 117.4(2) . . ?
C16 C15 C20 119.8(2) . . ?
C14 C15 C20 122.7(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 120.1(2) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.2(3) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C18 C19 C14 117.8(2) . . ?
C18 C19 C23 120.9(2) . . ?
C14 C19 C23 121.3(2) . . ?
N2 C26 C6 107.88(17) . . ?
N2 C26 H26A 110.1 . . ?
C6 C26 H26A 110.1 . . ?
N2 C26 H26B 110.1 . . ?
C6 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C24 C23 C19 114.1(3) . . ?
C24 C23 C25 109.9(3) . . ?
C19 C23 C25 110.1(2) . . ?
C24 C23 H23 107.5 . . ?
C19 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 C32 120.5(2) . . ?
C28 C27 N2 120.44(19) . . ?
C32 C27 N2 119.1(2) . . ?
C29 C28 C27 119.0(2) . . ?
C29 C28 C33 118.5(2) . . ?
C27 C28 C33 122.5(2) . . ?
C30 C29 C28 120.8(2) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.9(2) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 121.4(2) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C27 118.3(2) . . ?
C31 C32 C36 120.4(2) . . ?
C27 C32 C36 121.2(2) . . ?
C28 C33 C35 110.9(2) . . ?
C28 C33 C34 111.0(2) . . ?
C35 C33 C34 111.5(2) . . ?
C28 C33 H33 107.8 . . ?
C35 C33 H33 107.8 . . ?
C34 C33 H33 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C36 C37 109.4(3) . . ?
C38 C36 C32 110.8(2) . . ?
C37 C36 C32 112.3(2) . . ?
C38 C36 H36 108.0 . . ?
C37 C36 H36 108.0 . . ?
C32 C36 H36 108.0 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1 O1 0.83(3) 1.95(3) 2.637(3) 140(2) . yes

_refine_diff_density_max         0.716
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_ld210407Sb1
_database_code_depnum_ccdc_archive 'CCDC 2192916'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H51 N2 O8 Sb'
_chemical_formula_sum            'C44 H51 N2 O8 Sb'
_chemical_formula_weight         857.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   11.361(3)
_cell_length_b                   14.190(3)
_cell_length_c                   15.078(3)
_cell_angle_alpha                89.581(8)
_cell_angle_beta                 71.665(9)
_cell_angle_gamma                66.480(9)
_cell_volume                     2096.1(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8784
_cell_measurement_theta_min      2.2750
_cell_measurement_theta_max      28.2449

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             888
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.826
_exptl_crystal_size_mid          0.543
_exptl_crystal_size_min          0.347
_exptl_absorpt_coefficient_mu    0.712
_shelx_estimated_absorpt_T_min   0.591
_shelx_estimated_absorpt_T_max   0.790
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.6136
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.823
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            41762
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.173
_diffrn_reflns_theta_max         28.362
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             10322
_reflns_number_gt                9170
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX4 v2022.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+1.5375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10322
_refine_ls_number_parameters     508
_refine_ls_number_restraints     429
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0684
_refine_ls_wR_factor_gt          0.0644
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.980
_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
Sb1 Sb 0.50313(2) 0.38888(2) 0.20422(2) 0.01295(4) Uani 1 1 d . . . . .
O1 O 0.72181(16) 0.16385(12) 0.43207(10) 0.0312(3) Uani 1 1 d . . . . .
N1 N 0.46302(15) 0.27137(11) 0.26808(11) 0.0143(3) Uani 1 1 d . . . . .
C1 C 0.42378(17) 0.45247(13) 0.34981(12) 0.0131(3) Uani 1 1 d . . . . .
O2 O 0.88773(14) 0.13572(12) 0.29401(11) 0.0301(3) Uani 1 1 d . . . . .
N2 N 0.44848(16) 0.60551(11) 0.23924(11) 0.0157(3) Uani 1 1 d . . . . .
C2 C 0.43721(17) 0.37301(13) 0.40575(12) 0.0137(3) Uani 1 1 d . . . . .
O3 O 0.87926(15) 0.34384(13) 0.22180(11) 0.0318(4) Uani 1 1 d . . . . .
C3 C 0.39208(18) 0.39581(14) 0.50351(13) 0.0162(3) Uani 1 1 d . . . . .
H3 H 0.403449 0.341877 0.542085 0.019 Uiso 1 1 calc R U . . .
O4 O 0.88228(14) 0.25278(11) 0.09973(9) 0.0239(3) Uani 1 1 d . . . . .
C4 C 0.32971(19) 0.49974(14) 0.54362(13) 0.0180(4) Uani 1 1 d . . . . .
H4 H 0.296145 0.516517 0.610287 0.022 Uiso 1 1 calc R U . . .
C5 C 0.31598(18) 0.57891(14) 0.48761(12) 0.0166(3) Uani 1 1 d . . . . .
H5 H 0.272674 0.649123 0.516251 0.020 Uiso 1 1 calc R U . . .
O5 O 0.09575(15) 0.63758(11) 0.36248(11) 0.0272(3) Uani 1 1 d . . . . .
C6 C 0.36577(17) 0.55578(13) 0.38881(12) 0.0140(3) Uani 1 1 d . . . . .
O6 O -0.07997(15) 0.78922(13) 0.43477(12) 0.0367(4) Uani 1 1 d . . . . .
C7 C 0.51176(17) 0.26450(13) 0.34783(12) 0.0135(3) Uani 1 1 d . . . . .
H7 H 0.499064 0.209325 0.386234 0.016 Uiso 1 1 calc R U . . .
O7 O 0.45955(14) 0.78332(11) 0.35977(10) 0.0235(3) Uani 1 1 d . . . . .
C27 C 0.1775(2) 0.35562(17) 0.29056(16) 0.0274(4) Uani 1 1 d . . . . .
H27 H 0.223989 0.384531 0.321728 0.033 Uiso 1 1 calc R U . . .
C26 C 0.4997(2) 0.09827(14) 0.20478(14) 0.0215(4) Uani 1 1 d . . . . .
C25 C 0.4455(2) 0.03681(16) 0.17535(16) 0.0283(4) Uani 1 1 d . . . . .
H25 H 0.502748 -0.034100 0.151087 0.034 Uiso 1 1 calc R U . . .
C24 C 0.3110(2) 0.07643(18) 0.18061(16) 0.0305(5) Uani 1 1 d . . . . .
H24 H 0.276871 0.033492 0.158718 0.037 Uiso 1 1 calc R U . . .
C23 C 0.2257(2) 0.17890(18) 0.21784(16) 0.0279(4) Uani 1 1 d . . . . .
H23 H 0.133001 0.205824 0.221297 0.033 Uiso 1 1 calc R U . . .
C22 C 0.2737(2) 0.24341(15) 0.25044(13) 0.0198(4) Uani 1 1 d . . . . .
C21 C 0.41267(19) 0.20319(14) 0.24235(12) 0.0161(3) Uani 1 1 d . . . . .
C20 C 0.3094(3) 0.98690(16) 0.40752(17) 0.0318(5) Uani 1 1 d . . . . .
H20A H 0.331992 0.971688 0.465148 0.048 Uiso 1 1 calc R U . . .
H20B H 0.241322 1.058663 0.416776 0.048 Uiso 1 1 calc R U . . .
H20C H 0.392025 0.977690 0.355031 0.048 Uiso 1 1 calc R U . . .
C8 C 0.66341(17) 0.24724(13) 0.30625(12) 0.0141(3) Uani 1 1 d . . . . .
O8 O 0.25493(15) 0.91725(10) 0.38636(10) 0.0248(3) Uani 1 1 d . . . . .
C32 C 0.7419(3) -0.0119(2) 0.0983(2) 0.0485(7) Uani 1 1 d . . . . .
H32A H 0.725111 -0.073901 0.093106 0.073 Uiso 1 1 calc R U . . .
H32B H 0.837680 -0.032726 0.092084 0.073 Uiso 1 1 calc R U . . .
H32C H 0.721754 0.029298 0.048218 0.073 Uiso 1 1 calc R U . . .
C9 C 0.69314(17) 0.30077(13) 0.23542(12) 0.0145(3) Uani 1 1 d . . . . .
C31 C 0.6774(3) -0.01055(19) 0.2736(2) 0.0478(7) Uani 1 1 d . . . . .
H31A H 0.654044 -0.069601 0.270486 0.072 Uiso 1 1 calc R U . . .
H31B H 0.621743 0.032938 0.334740 0.072 Uiso 1 1 calc R U . . .
H31C H 0.774237 -0.035984 0.266267 0.072 Uiso 1 1 calc R U . . .
C10 C 0.75832(18) 0.17939(13) 0.35181(13) 0.0163(3) Uani 1 1 d . . . . .
C30 C 0.6495(2) 0.05327(16) 0.19475(18) 0.0324(5) Uani 1 1 d . . . . .
H30 H 0.674255 0.112712 0.199891 0.039 Uiso 1 1 calc R U . . .
C11 C 0.9837(2) 0.0693(2) 0.3361(2) 0.0407(6) Uani 1 1 d . . . . .
H11A H 0.949251 0.020931 0.369174 0.061 Uiso 1 1 calc R U . . .
H11B H 0.994955 0.111826 0.381002 0.061 Uiso 1 1 calc R U . . .
H11C H 1.071928 0.030244 0.286680 0.061 Uiso 1 1 calc R U . . .
C29 C 0.0433(2) 0.3659(2) 0.36533(18) 0.0434(6) Uani 1 1 d . . . . .
H29A H -0.008952 0.344862 0.335270 0.065 Uiso 1 1 calc R U . . .
H29B H -0.010217 0.438166 0.395103 0.065 Uiso 1 1 calc R U . . .
H29C H 0.063622 0.321192 0.413315 0.065 Uiso 1 1 calc R U . . .
C12 C 0.82733(18) 0.30143(14) 0.18823(13) 0.0166(3) Uani 1 1 d . . . . .
C28 C 0.1484(2) 0.42000(18) 0.21169(19) 0.0368(5) Uani 1 1 d . . . . .
H28A H 0.234864 0.411410 0.163810 0.055 Uiso 1 1 calc R U . . .
H28B H 0.094693 0.493360 0.238063 0.055 Uiso 1 1 calc R U . . .
H28C H 0.097076 0.396413 0.182770 0.055 Uiso 1 1 calc R U . . .
C13 C 1.0135(2) 0.25066(19) 0.04579(15) 0.0309(5) Uani 1 1 d . . . . .
H13A H 1.037357 0.224903 -0.020446 0.046 Uiso 1 1 calc R U . . .
H13B H 1.082949 0.204735 0.070664 0.046 Uiso 1 1 calc R U . . .
H13C H 1.009137 0.320890 0.050563 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6999(2) 0.62630(16) 0.17198(15) 0.0240(4) Uani 1 1 d . . . . .
H42 H 0.664735 0.595298 0.228488 0.029 Uiso 1 1 calc R U . . .
C36 C 0.5000(3) 0.79309(17) 0.02480(16) 0.0333(5) Uani 1 1 d . . . . .
H36 H 0.512642 0.835373 -0.023240 0.040 Uiso 1 1 calc R U . . .
C14 C 0.36485(18) 0.63542(13) 0.32414(12) 0.0142(3) Uani 1 1 d . . . . .
C43 C 0.8116(3) 0.53793(18) 0.09556(19) 0.0399(6) Uani 1 1 d . . . . .
H43A H 0.773339 0.492324 0.079352 0.060 Uiso 1 1 calc R U . . .
H43B H 0.885777 0.498069 0.119030 0.060 Uiso 1 1 calc R U . . .
H43C H 0.847043 0.566804 0.039355 0.060 Uiso 1 1 calc R U . . .
C37 C 0.5991(2) 0.74652(16) 0.06484(15) 0.0286(5) Uani 1 1 d . . . . .
H37 H 0.680955 0.756332 0.042980 0.034 Uiso 1 1 calc R U . . .
C15 C 0.27060(19) 0.74738(14) 0.36244(12) 0.0168(3) Uani 1 1 d . . . . .
C44 C 0.7613(2) 0.69442(19) 0.20036(18) 0.0353(5) Uani 1 1 d . . . . .
H44A H 0.835175 0.652158 0.223269 0.053 Uiso 1 1 calc R U . . .
H44B H 0.690517 0.750053 0.250442 0.053 Uiso 1 1 calc R U . . .
H44C H 0.797721 0.724727 0.145548 0.053 Uiso 1 1 calc R U . . .
C38 C 0.5828(2) 0.68546(15) 0.13646(13) 0.0210(4) Uani 1 1 d . . . . .
C16 C 0.1353(2) 0.78565(15) 0.39527(13) 0.0205(4) Uani 1 1 d . . . . .
H16 H 0.086880 0.856793 0.421312 0.025 Uiso 1 1 calc R U . . .
C39 C 0.2345(2) 0.69334(17) 0.15137(14) 0.0260(4) Uani 1 1 d . . . . .
H39 H 0.228454 0.658641 0.209565 0.031 Uiso 1 1 calc R U . . .
C33 C 0.4595(2) 0.67369(13) 0.16975(13) 0.0176(4) Uani 1 1 d . . . . .
C17 C 0.0532(2) 0.72637(16) 0.39461(14) 0.0229(4) Uani 1 1 d . . . . .
C41 C 0.2521(3) 0.61712(19) 0.07151(16) 0.0325(5) Uani 1 1 d . . . . .
H41A H 0.255737 0.649989 0.013906 0.049 Uiso 1 1 calc R U . . .
H41B H 0.174677 0.597948 0.089437 0.049 Uiso 1 1 calc R U . . .
H41C H 0.336993 0.554756 0.060186 0.049 Uiso 1 1 calc R U . . .
C34 C 0.3585(2) 0.71756(15) 0.12784(14) 0.0225(4) Uani 1 1 d . . . . .
C18 C -0.1737(3) 0.7429(3) 0.4364(2) 0.0539(8) Uani 1 1 d . . . . .
H18A H -0.162989 0.721530 0.371611 0.081 Uiso 1 1 calc R U . . .
H18B H -0.267691 0.793677 0.468718 0.081 Uiso 1 1 calc R U . . .
H18C H -0.153781 0.682102 0.469946 0.081 Uiso 1 1 calc R U . . .
C40 C 0.1007(3) 0.7909(2) 0.17147(18) 0.0407(6) Uani 1 1 d . . . . .
H40A H 0.100217 0.822842 0.113648 0.061 Uiso 1 1 calc R U . . .
H40B H 0.093013 0.840367 0.220294 0.061 Uiso 1 1 calc R U . . .
H40C H 0.023297 0.771860 0.193302 0.061 Uiso 1 1 calc R U . . .
C35 C 0.3818(3) 0.77746(17) 0.05547(16) 0.0317(5) Uani 1 1 d . . . . .
H35 H 0.314512 0.808151 0.026714 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3409(2) 0.81659(14) 0.36880(12) 0.0182(4) 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
Sb1 N1 2.0548(15) . ?
Sb1 C1 2.1402(17) . ?
Sb1 C9 2.2183(18) . ?
O1 C10 1.199(2) . ?
N1 C21 1.414(2) . ?
N1 C7 1.462(2) . ?
C1 C6 1.388(2) . ?
C1 C2 1.391(2) . ?
O2 C10 1.334(2) . ?
O2 C11 1.444(2) . ?
N2 C14 1.282(2) . ?
N2 C33 1.431(2) . ?
C2 C3 1.393(2) . ?
C2 C7 1.538(2) . ?
O3 C12 1.201(2) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
O4 C12 1.339(2) . ?
O4 C13 1.444(2) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.406(2) . ?
C5 H5 0.9500 . ?
O5 C17 1.196(2) . ?
C6 C14 1.486(2) . ?
O6 C17 1.344(2) . ?
O6 C18 1.453(3) . ?
C7 C8 1.552(2) . ?
C7 H7 1.0000 . ?
O7 C19 1.198(2) . ?
C27 C22 1.518(3) . ?
C27 C28 1.532(3) . ?
C27 C29 1.536(3) . ?
C27 H27 1.0000 . ?
C26 C25 1.394(3) . ?
C26 C21 1.414(3) . ?
C26 C30 1.517(3) . ?
C25 C24 1.377(3) . ?
C25 H25 0.9500 . ?
C24 C23 1.383(3) . ?
C24 H24 0.9500 . ?
C23 C22 1.397(3) . ?
C23 H23 0.9500 . ?
C22 C21 1.412(3) . ?
C20 O8 1.442(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C8 C9 1.341(2) . ?
C8 C10 1.480(2) . ?
O8 C19 1.339(2) . ?
C32 C30 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C9 C12 1.469(2) . ?
C31 C30 1.525(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C42 C38 1.521(3) . ?
C42 C44 1.529(3) . ?
C42 C43 1.530(3) . ?
C42 H42 1.0000 . ?
C36 C37 1.378(3) . ?
C36 C35 1.382(3) . ?
C36 H36 0.9500 . ?
C14 C15 1.507(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C37 C38 1.393(3) . ?
C37 H37 0.9500 . ?
C15 C16 1.328(3) . ?
C15 C19 1.512(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C38 C33 1.409(3) . ?
C16 C17 1.486(3) . ?
C16 H16 0.9500 . ?
C39 C34 1.516(3) . ?
C39 C41 1.535(3) . ?
C39 C40 1.535(3) . ?
C39 H39 1.0000 . ?
C33 C34 1.408(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C34 C35 1.403(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C35 H35 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 C1 78.89(6) . . ?
N1 Sb1 C9 78.40(6) . . ?
C1 Sb1 C9 83.64(7) . . ?
C21 N1 C7 124.56(14) . . ?
C21 N1 Sb1 131.80(12) . . ?
C7 N1 Sb1 103.43(10) . . ?
C6 C1 C2 121.67(16) . . ?
C6 C1 Sb1 128.48(13) . . ?
C2 C1 Sb1 109.85(12) . . ?
C10 O2 C11 114.83(17) . . ?
C14 N2 C33 124.00(15) . . ?
C1 C2 C3 120.22(16) . . ?
C1 C2 C7 112.95(15) . . ?
C3 C2 C7 126.73(15) . . ?
C2 C3 C4 118.55(16) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C12 O4 C13 115.67(15) . . ?
C5 C4 C3 121.08(16) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.40(16) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 118.02(16) . . ?
C1 C6 C14 118.41(15) . . ?
C5 C6 C14 123.52(15) . . ?
C17 O6 C18 115.52(19) . . ?
N1 C7 C2 106.78(13) . . ?
N1 C7 C8 106.49(14) . . ?
C2 C7 C8 104.83(13) . . ?
N1 C7 H7 112.7 . . ?
C2 C7 H7 112.7 . . ?
C8 C7 H7 112.7 . . ?
C22 C27 C28 110.75(18) . . ?
C22 C27 C29 112.3(2) . . ?
C28 C27 C29 110.38(19) . . ?
C22 C27 H27 107.7 . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C25 C26 C21 118.56(19) . . ?
C25 C26 C30 120.24(18) . . ?
C21 C26 C30 121.19(17) . . ?
C24 C25 C26 121.57(19) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C25 C24 C23 119.84(19) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C22 C21 118.85(18) . . ?
C23 C22 C27 119.69(18) . . ?
C21 C22 C27 121.43(17) . . ?
C22 C21 N1 118.44(16) . . ?
C22 C21 C26 120.10(17) . . ?
N1 C21 C26 121.38(16) . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C9 C8 C10 126.55(16) . . ?
C9 C8 C7 115.87(15) . . ?
C10 C8 C7 117.45(15) . . ?
C19 O8 C20 115.06(17) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C8 C9 C12 125.84(16) . . ?
C8 C9 Sb1 107.61(12) . . ?
C12 C9 Sb1 126.55(12) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O1 C10 O2 123.60(17) . . ?
O1 C10 C8 123.21(17) . . ?
O2 C10 C8 113.18(15) . . ?
C26 C30 C31 111.8(2) . . ?
C26 C30 C32 112.2(2) . . ?
C31 C30 C32 110.1(2) . . ?
C26 C30 H30 107.5 . . ?
C31 C30 H30 107.5 . . ?
C32 C30 H30 107.5 . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C12 O4 123.69(17) . . ?
O3 C12 C9 125.35(17) . . ?
O4 C12 C9 110.87(15) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C38 C42 C44 113.42(18) . . ?
C38 C42 C43 109.22(18) . . ?
C44 C42 C43 109.34(19) . . ?
C38 C42 H42 108.2 . . ?
C44 C42 H42 108.2 . . ?
C43 C42 H42 108.2 . . ?
C37 C36 C35 119.1(2) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
N2 C14 C6 118.00(15) . . ?
N2 C14 C15 123.29(16) . . ?
C6 C14 C15 118.65(15) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C36 C37 C38 121.9(2) . . ?
C36 C37 H37 119.1 . . ?
C38 C37 H37 119.1 . . ?
C16 C15 C14 125.09(17) . . ?
C16 C15 C19 119.70(16) . . ?
C14 C15 C19 115.06(16) . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C37 C38 C33 118.42(19) . . ?
C37 C38 C42 120.38(19) . . ?
C33 C38 C42 121.02(17) . . ?
C15 C16 C17 125.37(17) . . ?
C15 C16 H16 117.3 . . ?
C17 C16 H16 117.3 . . ?
C34 C39 C41 110.11(18) . . ?
C34 C39 C40 112.8(2) . . ?
C41 C39 C40 110.35(18) . . ?
C34 C39 H39 107.8 . . ?
C41 C39 H39 107.8 . . ?
C40 C39 H39 107.8 . . ?
C34 C33 C38 120.75(17) . . ?
C34 C33 N2 121.52(17) . . ?
C38 C33 N2 117.31(17) . . ?
O5 C17 O6 124.08(19) . . ?
O5 C17 C16 126.79(19) . . ?
O6 C17 C16 109.12(17) . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C34 C33 117.88(19) . . ?
C35 C34 C39 119.54(19) . . ?
C33 C34 C39 122.28(17) . . ?
O6 C18 H18A 109.5 . . ?
O6 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O6 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C35 C34 121.9(2) . . ?
C36 C35 H35 119.1 . . ?
C34 C35 H35 119.1 . . ?
O7 C19 O8 125.09(18) . . ?
O7 C19 C15 122.85(17) . . ?
O8 C19 C15 112.06(16) . . ?

_refine_diff_density_max         0.611
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.075



####################################################################### 
# 
# 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_ld210322Sb1
_database_code_depnum_ccdc_archive 'CCDC 2192915'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-07-27 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H47 N2 O4 Sb'
_chemical_formula_sum            'C38 H47 N2 O4 Sb'
_chemical_formula_weight         717.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   9.8206(4)
_cell_length_b                   10.0140(4)
_cell_length_c                   19.3579(6)
_cell_angle_alpha                91.373(2)
_cell_angle_beta                 103.932(2)
_cell_angle_gamma                104.657(2)
_cell_volume                     1780.27(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    61486
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_F_000             744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.333
_exptl_crystal_size_mid          0.258
_exptl_crystal_size_min          0.218
_exptl_absorpt_coefficient_mu    0.815
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6252
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.839
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            61486
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.286
_diffrn_reflns_theta_max         27.556
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8209
_reflns_number_gt                7414
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_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)+(0.0274P)²+2.6065P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8209
_refine_ls_number_parameters     420
_refine_ls_number_restraints     366
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0746
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.062
_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
Sb1 Sb 0.66966(2) 0.43636(2) 0.72710(2) 0.01545(5) Uani 1 1 d . . . . .
O1 O 1.1019(2) 0.7390(3) 0.77960(13) 0.0479(6) Uani 1 1 d . . . . .
N1 N 0.7371(2) 0.3378(2) 0.81507(10) 0.0178(4) Uani 1 1 d . . . . .
C1 C 0.5764(3) 0.5208(2) 0.80272(12) 0.0153(4) Uani 1 1 d . . . . .
C2 C 0.6579(3) 0.5101(2) 0.87139(12) 0.0168(5) Uani 1 1 d . . . . .
O2 O 0.9107(2) 0.7187(2) 0.68715(11) 0.0359(5) Uani 1 1 d . . . . .
H2 H 0.532(4) 0.695(4) 0.6918(17) 0.034(9) Uiso 1 1 d . . . . .
N2 N 0.4644(2) 0.6240(2) 0.67037(11) 0.0202(4) Uani 1 1 d . . . . .
C3 C 0.6210(3) 0.5551(3) 0.93066(13) 0.0226(5) Uani 1 1 d . . . . .
H3 H 0.677552 0.550613 0.977416 0.027 Uiso 1 1 calc R U . . .
O3 O 1.1187(2) 0.6039(2) 0.94428(11) 0.0371(5) Uani 1 1 d . . . . .
C5 C 0.4189(3) 0.6171(3) 0.85295(14) 0.0217(5) Uani 1 1 d . . . . .
H5 H 0.336214 0.652633 0.847205 0.026 Uiso 1 1 calc R U . . .
C4 C 0.4995(3) 0.6070(3) 0.92079(14) 0.0246(5) Uani 1 1 d . . . . .
H4 H 0.471756 0.635957 0.961228 0.030 Uiso 1 1 calc R U . . .
O4 O 1.0179(2) 0.77897(19) 0.91879(11) 0.0320(5) Uani 1 1 d . . . . .
C26 C 0.3727(3) 0.5917(3) 0.71920(13) 0.0239(5) Uani 1 1 d . . . . .
H26A H 0.295673 0.504818 0.700538 0.029 Uiso 1 1 calc R U . . .
H26B H 0.324717 0.666795 0.722187 0.029 Uiso 1 1 calc R U . . .
C7 C 0.7865(3) 0.4503(2) 0.87273(12) 0.0181(5) Uani 1 1 d . . . . .
H7 H 0.825291 0.418853 0.920345 0.022 Uiso 1 1 calc R U . . .
C6 C 0.4578(3) 0.5753(2) 0.79256(13) 0.0171(5) Uani 1 1 d . . . . .
C32 C 0.3084(3) 0.5491(3) 0.54980(14) 0.0234(5) Uani 1 1 d . . . . .
C9 C 0.6299(3) 0.0993(2) 0.83700(13) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.3915(3) 0.6575(3) 0.60163(13) 0.0212(5) Uani 1 1 d . . . . .
C8 C 0.7496(3) 0.2010(2) 0.82590(12) 0.0162(5) Uani 1 1 d . . . . .
C31 C 0.2397(3) 0.5834(3) 0.48327(15) 0.0307(6) Uani 1 1 d . . . . .
H31 H 0.181651 0.511345 0.447508 0.037 Uiso 1 1 calc R U . . .
C10 C 0.6416(3) -0.0351(3) 0.84537(15) 0.0244(5) Uani 1 1 d . . . . .
H10 H 0.561059 -0.104239 0.852432 0.029 Uiso 1 1 calc R U . . .
C30 C 0.2545(3) 0.7190(3) 0.46850(15) 0.0344(7) Uani 1 1 d . . . . .
H30 H 0.207703 0.739871 0.422680 0.041 Uiso 1 1 calc R U . . .
C11 C 0.7689(3) -0.0701(3) 0.84360(15) 0.0257(6) Uani 1 1 d . . . . .
H11 H 0.774994 -0.162619 0.849102 0.031 Uiso 1 1 calc R U . . .
C29 C 0.3372(3) 0.8253(3) 0.52015(15) 0.0324(6) Uani 1 1 d . . . . .
H29 H 0.347159 0.918794 0.509443 0.039 Uiso 1 1 calc R U . . .
C12 C 0.8860(3) 0.0296(3) 0.83385(14) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.973006 0.005421 0.832836 0.029 Uiso 1 1 calc R U . . .
C28 C 0.4062(3) 0.7965(3) 0.58789(14) 0.0245(5) Uani 1 1 d . . . . .
C13 C 0.8789(3) 0.1662(3) 0.82541(13) 0.0202(5) Uani 1 1 d . . . . .
C36 C 0.2920(3) 0.3975(3) 0.56275(15) 0.0269(6) Uani 1 1 d . . . . .
H36 H 0.354362 0.393632 0.611407 0.032 Uiso 1 1 calc R U . . .
C14 C 0.4926(3) 0.1352(3) 0.84447(14) 0.0229(5) Uani 1 1 d . . . . .
H14 H 0.485642 0.220170 0.819240 0.027 Uiso 1 1 calc R U . . .
C38 C 0.1343(3) 0.3247(4) 0.56201(19) 0.0408(8) Uani 1 1 d . . . . .
H38A H 0.070500 0.327662 0.514912 0.061 Uiso 1 1 calc R U . . .
H38B H 0.104913 0.371950 0.598593 0.061 Uiso 1 1 calc R U . . .
H38C H 0.126731 0.228028 0.572041 0.061 Uiso 1 1 calc R U . . .
C15 C 0.5044(3) 0.1689(4) 0.92272(17) 0.0382(7) Uani 1 1 d . . . . .
H15A H 0.421555 0.203021 0.927254 0.057 Uiso 1 1 calc R U . . .
H15B H 0.595245 0.240391 0.943609 0.057 Uiso 1 1 calc R U . . .
H15C H 0.504162 0.085199 0.947928 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3444(4) 0.3229(3) 0.50881(18) 0.0389(7) Uani 1 1 d . . . . .
H37A H 0.291976 0.333524 0.460234 0.058 Uiso 1 1 calc R U . . .
H37B H 0.325937 0.224200 0.516450 0.058 Uiso 1 1 calc R U . . .
H37C H 0.449049 0.363028 0.515133 0.058 Uiso 1 1 calc R U . . .
C16 C 0.3545(3) 0.0206(4) 0.81160(19) 0.0410(8) Uani 1 1 d . . . . .
H16A H 0.350236 -0.003064 0.761571 0.061 Uiso 1 1 calc R U . . .
H16B H 0.269206 0.052603 0.814016 0.061 Uiso 1 1 calc R U . . .
H16C H 0.355198 -0.061525 0.838101 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4544(5) 1.0493(3) 0.63466(19) 0.0503(9) Uani 1 1 d . . . . .
H35A H 0.482315 1.090531 0.593010 0.075 Uiso 1 1 calc R U . . .
H35B H 0.504031 1.113680 0.677467 0.075 Uiso 1 1 calc R U . . .
H35C H 0.348849 1.030794 0.627390 0.075 Uiso 1 1 calc R U . . .
C18 C 1.1430(3) 0.2821(4) 0.87862(19) 0.0422(8) Uani 1 1 d . . . . .
H18A H 1.163363 0.191191 0.881651 0.063 Uiso 1 1 calc R U . . .
H18B H 1.122592 0.309534 0.923198 0.063 Uiso 1 1 calc R U . . .
H18C H 1.227722 0.350731 0.871057 0.063 Uiso 1 1 calc R U . . .
C33 C 0.4981(4) 0.9140(3) 0.64417(15) 0.0317(6) Uani 1 1 d . . . . .
H33 H 0.485364 0.883964 0.691627 0.038 Uiso 1 1 calc R U . . .
C17 C 1.0128(3) 0.2739(3) 0.81703(17) 0.0313(6) Uani 1 1 d . . . . .
H17 H 0.991040 0.366242 0.817038 0.038 Uiso 1 1 calc R U . . .
C34 C 0.6602(4) 0.9398(4) 0.64666(17) 0.0436(8) Uani 1 1 d . . . . .
H34A H 0.676073 0.967489 0.600402 0.065 Uiso 1 1 calc R U . . .
H34B H 0.690093 0.854631 0.656977 0.065 Uiso 1 1 calc R U . . .
H34C H 0.717812 1.013724 0.684192 0.065 Uiso 1 1 calc R U . . .
C19 C 1.0463(5) 0.2459(6) 0.7460(2) 0.0728(15) Uani 1 1 d . . . . .
H19A H 0.968085 0.258730 0.706651 0.109 Uiso 1 1 calc R U . . .
H19B H 1.053749 0.150443 0.741443 0.109 Uiso 1 1 calc R U . . .
H19C H 1.138702 0.310354 0.744267 0.109 Uiso 1 1 calc R U . . .
C21 C 0.8743(3) 0.5879(2) 0.78207(13) 0.0179(5) Uani 1 1 d . . . . .
C20 C 0.9003(3) 0.5678(2) 0.85125(13) 0.0178(5) Uani 1 1 d . . . . .
C24 C 1.0262(3) 0.6502(3) 0.90934(13) 0.0199(5) Uani 1 1 d . . . . .
C25 C 1.1354(4) 0.8699(3) 0.97284(17) 0.0408(8) Uani 1 1 d . . . . .
H25A H 1.228266 0.874012 0.961468 0.061 Uiso 1 1 calc R U . . .
H25B H 1.136772 0.834180 1.019624 0.061 Uiso 1 1 calc R U . . .
H25C H 1.120634 0.963044 0.974001 0.061 Uiso 1 1 calc R U . . .
C22 C 0.9749(3) 0.6902(3) 0.75170(14) 0.0240(5) Uani 1 1 d . . . . .
C23 C 1.0045(4) 0.8171(4) 0.65360(19) 0.0523(10) Uani 1 1 d . . . . .
H23A H 1.083705 0.779403 0.646768 0.078 Uiso 1 1 calc R U . . .
H23B H 1.045358 0.904417 0.684215 0.078 Uiso 1 1 calc R U . . .
H23C H 0.947869 0.833874 0.607141 0.078 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
Sb1 N1 2.0448(19) . ?
Sb1 C1 2.162(2) . ?
Sb1 C21 2.196(2) . ?
O1 C22 1.200(3) . ?
N1 C8 1.422(3) . ?
N1 C7 1.468(3) . ?
C1 C6 1.381(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.382(3) . ?
C2 C7 1.524(3) . ?
O2 C22 1.330(3) . ?
O2 C23 1.449(3) . ?
N2 C27 1.442(3) . ?
N2 C26 1.445(3) . ?
N2 H2 0.86(4) . ?
C3 C4 1.393(4) . ?
C3 H3 0.9500 . ?
O3 C24 1.195(3) . ?
C5 C4 1.381(4) . ?
C5 C6 1.400(3) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
O4 C24 1.324(3) . ?
O4 C25 1.448(3) . ?
C26 C6 1.501(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C7 C20 1.545(3) . ?
C7 H7 1.0000 . ?
C32 C31 1.397(4) . ?
C32 C27 1.398(4) . ?
C32 C36 1.520(4) . ?
C9 C10 1.389(3) . ?
C9 C8 1.411(3) . ?
C9 C14 1.518(3) . ?
C27 C28 1.402(4) . ?
C8 C13 1.401(3) . ?
C31 C30 1.374(4) . ?
C31 H31 0.9500 . ?
C10 C11 1.389(4) . ?
C10 H10 0.9500 . ?
C30 C29 1.383(4) . ?
C30 H30 0.9500 . ?
C11 C12 1.374(4) . ?
C11 H11 0.9500 . ?
C29 C28 1.397(4) . ?
C29 H29 0.9500 . ?
C12 C13 1.399(3) . ?
C12 H12 0.9500 . ?
C28 C33 1.521(4) . ?
C13 C17 1.520(4) . ?
C36 C37 1.526(4) . ?
C36 C38 1.531(4) . ?
C36 H36 1.0000 . ?
C14 C15 1.514(4) . ?
C14 C16 1.525(4) . ?
C14 H14 1.0000 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C35 C33 1.523(4) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C18 C17 1.507(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C33 C34 1.535(5) . ?
C33 H33 1.0000 . ?
C17 C19 1.524(5) . ?
C17 H17 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C20 1.332(3) . ?
C21 C22 1.472(3) . ?
C20 C24 1.498(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sb1 C1 79.27(8) . . ?
N1 Sb1 C21 78.94(9) . . ?
C1 Sb1 C21 85.48(9) . . ?
C8 N1 C7 123.24(19) . . ?
C8 N1 Sb1 134.22(15) . . ?
C7 N1 Sb1 102.41(14) . . ?
C6 C1 C2 121.2(2) . . ?
C6 C1 Sb1 131.20(17) . . ?
C2 C1 Sb1 107.59(17) . . ?
C3 C2 C1 120.1(2) . . ?
C3 C2 C7 125.7(2) . . ?
C1 C2 C7 114.2(2) . . ?
C22 O2 C23 115.0(2) . . ?
C27 N2 C26 114.0(2) . . ?
C27 N2 H2 110(2) . . ?
C26 N2 H2 104(2) . . ?
C2 C3 C4 119.0(2) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C4 C3 120.8(2) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C24 O4 C25 116.2(2) . . ?
N2 C26 C6 111.8(2) . . ?
N2 C26 H26A 109.3 . . ?
C6 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
C6 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
N1 C7 C2 106.81(19) . . ?
N1 C7 C20 107.15(19) . . ?
C2 C7 C20 104.87(18) . . ?
N1 C7 H7 112.5 . . ?
C2 C7 H7 112.5 . . ?
C20 C7 H7 112.5 . . ?
C1 C6 C5 118.3(2) . . ?
C1 C6 C26 121.7(2) . . ?
C5 C6 C26 120.0(2) . . ?
C31 C32 C27 117.9(3) . . ?
C31 C32 C36 119.3(2) . . ?
C27 C32 C36 122.8(2) . . ?
C10 C9 C8 119.0(2) . . ?
C10 C9 C14 119.3(2) . . ?
C8 C9 C14 121.6(2) . . ?
C32 C27 C28 121.5(2) . . ?
C32 C27 N2 118.7(2) . . ?
C28 C27 N2 119.8(2) . . ?
C13 C8 C9 119.8(2) . . ?
C13 C8 N1 120.8(2) . . ?
C9 C8 N1 119.4(2) . . ?
C30 C31 C32 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C11 C10 C9 121.1(2) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C31 C30 C29 120.2(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C12 C11 C10 119.7(2) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C30 C29 C28 120.7(3) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C11 C12 C13 121.0(2) . . ?
C11 C12 H12 119.5 . . ?
C13 C12 H12 119.5 . . ?
C29 C28 C27 118.3(3) . . ?
C29 C28 C33 120.3(3) . . ?
C27 C28 C33 121.4(2) . . ?
C12 C13 C8 119.3(2) . . ?
C12 C13 C17 119.1(2) . . ?
C8 C13 C17 121.6(2) . . ?
C32 C36 C37 111.5(2) . . ?
C32 C36 C38 110.8(2) . . ?
C37 C36 C38 111.1(3) . . ?
C32 C36 H36 107.7 . . ?
C37 C36 H36 107.7 . . ?
C38 C36 H36 107.7 . . ?
C15 C14 C9 109.4(2) . . ?
C15 C14 C16 110.3(3) . . ?
C9 C14 C16 113.0(2) . . ?
C15 C14 H14 108.0 . . ?
C9 C14 H14 108.0 . . ?
C16 C14 H14 108.0 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C28 C33 C35 114.1(3) . . ?
C28 C33 C34 110.6(3) . . ?
C35 C33 C34 109.6(3) . . ?
C28 C33 H33 107.4 . . ?
C35 C33 H33 107.4 . . ?
C34 C33 H33 107.4 . . ?
C18 C17 C13 111.5(2) . . ?
C18 C17 C19 110.8(3) . . ?
C13 C17 C19 111.2(3) . . ?
C18 C17 H17 107.7 . . ?
C13 C17 H17 107.7 . . ?
C19 C17 H17 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C20 C21 C22 123.3(2) . . ?
C20 C21 Sb1 107.50(17) . . ?
C22 C21 Sb1 129.14(17) . . ?
C21 C20 C24 126.1(2) . . ?
C21 C20 C7 116.0(2) . . ?
C24 C20 C7 117.9(2) . . ?
O3 C24 O4 124.7(2) . . ?
O3 C24 C20 124.3(2) . . ?
O4 C24 C20 111.0(2) . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C22 O2 122.8(3) . . ?
O1 C22 C21 124.9(2) . . ?
O2 C22 C21 112.2(2) . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

_refine_diff_density_max         1.171
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_ld210222Sb1
_database_code_depnum_ccdc_archive 'CCDC 2192913'
loop_
_audit_author_name
_audit_author_address
'Ales Ruzicka'
;University of Pardubice
Czech Republic
;
_audit_update_record             
;
2022-09-12 deposited with the CCDC.	2022-09-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H45 N2 O4 Sb, C6 H6'
_chemical_formula_sum            'C44 H51 N2 O4 Sb'
_chemical_formula_weight         793.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 '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                   8.7928(3)
_cell_length_b                   11.5342(4)
_cell_length_c                   20.5702(7)
_cell_angle_alpha                76.875(2)
_cell_angle_beta                 87.983(2)
_cell_angle_gamma                77.437(2)
_cell_volume                     1982.82(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    69042
_cell_measurement_theta_min      1
_cell_measurement_theta_max      27.5

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.593
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.069
_exptl_absorpt_coefficient_mu    0.739
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4965
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector
scaling and absorption correction
;
_exptl_absorpt_special_details   
;
The ratio of minimum to maximum
apparent transmission was 0.666
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 - Venture'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            69042
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0605
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.309
_diffrn_reflns_theta_max         27.573
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9170
_reflns_number_gt                8107
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker Instrument Service vV6.2.3'
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_refine_special_details          
'weak data, large cell and thin crystal lowered quality'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+1.3620P] 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         9170
_refine_ls_number_parameters     458
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0315
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0674
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.064
_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
Sb1 Sb 0.64700(2) 0.49479(2) 0.69942(2) 0.01855(5) Uani 1 1 d . . . . .
O1 O 0.5204(2) 0.10267(14) 0.69266(8) 0.0312(4) Uani 1 1 d . . . . .
N1 N 0.60757(19) 0.32821(15) 0.78337(8) 0.0150(3) Uani 1 1 d . . . . .
C1 C 0.7863(2) 0.34274(17) 0.67714(9) 0.0140(4) Uani 1 1 d . . . . .
O2 O 0.5371(2) -0.09582(15) 0.73747(9) 0.0358(4) Uani 1 1 d . . . . .
N2 N 0.78195(19) 0.56475(15) 0.60377(8) 0.0161(3) Uani 1 1 d . . . . .
C2 C 0.7852(2) 0.22537(18) 0.71671(9) 0.0153(4) Uani 1 1 d . . . . .
C3 C 0.8831(2) 0.12337(18) 0.70054(10) 0.0196(4) Uani 1 1 d . . . . .
H3 H 0.883382 0.044358 0.727150 0.023 Uiso 1 1 calc R U . . .
O3 O 0.84793(19) 0.12702(15) 0.89845(8) 0.0299(4) Uani 1 1 d . . . . .
C4 C 0.9801(2) 0.13694(19) 0.64560(11) 0.0223(4) Uani 1 1 d . . . . .
H4 H 1.045609 0.066911 0.634863 0.027 Uiso 1 1 calc R U . . .
O4 O 0.6604(2) 0.02560(16) 0.93658(8) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.9823(2) 0.25144(19) 0.60643(10) 0.0202(4) Uani 1 1 d . . . . .
H5 H 1.048808 0.259667 0.569016 0.024 Uiso 1 1 calc R U . . .
C6 C 0.8867(2) 0.35453(18) 0.62203(9) 0.0162(4) Uani 1 1 d . . . . .
C7 C 0.6823(2) 0.22240(18) 0.77318(9) 0.0159(4) Uani 1 1 d . . . . .
C9 C 0.6153(3) 0.01562(19) 0.80518(11) 0.0232(4) Uani 1 1 d . . . . .
H9 H 0.616451 -0.055022 0.839704 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6688(2) 0.10586(19) 0.82021(10) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.5540(2) 0.01660(19) 0.73873(11) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.4794(4) -0.1076(3) 0.67447(15) 0.0484(8) Uani 1 1 d . . . . .
H11A H 0.552838 -0.086959 0.639035 0.073 Uiso 1 1 calc R U . . .
H11B H 0.377560 -0.052177 0.663657 0.073 Uiso 1 1 calc R U . . .
H11C H 0.468808 -0.191749 0.678240 0.073 Uiso 1 1 calc R U . . .
C12 C 0.7357(3) 0.08906(19) 0.88897(11) 0.0241(5) Uani 1 1 d . . . . .
C13 C 0.7213(4) 0.0062(3) 1.00398(13) 0.0531(8) Uani 1 1 d . . . . .
H13A H 0.830519 -0.037596 1.006350 0.080 Uiso 1 1 calc R U . . .
H13B H 0.660204 -0.041930 1.035529 0.080 Uiso 1 1 calc R U . . .
H13C H 0.714336 0.085170 1.015435 0.080 Uiso 1 1 calc R U . . .
C20 C 0.2898(3) 0.28710(19) 0.78132(11) 0.0227(4) Uani 1 1 d . . . . .
H20 H 0.375363 0.266566 0.749814 0.027 Uiso 1 1 calc R U . . .
C14 C 0.5121(2) 0.33279(18) 0.84130(10) 0.0166(4) Uani 1 1 d . . . . .
C15 C 0.3626(2) 0.30747(17) 0.84239(10) 0.0179(4) Uani 1 1 d . . . . .
C21 C 0.1791(3) 0.4050(2) 0.74614(13) 0.0377(6) Uani 1 1 d . . . . .
H21A H 0.237619 0.469554 0.732107 0.057 Uiso 1 1 calc R U . . .
H21B H 0.097220 0.429586 0.776932 0.057 Uiso 1 1 calc R U . . .
H21C H 0.131696 0.391381 0.706895 0.057 Uiso 1 1 calc R U . . .
C16 C 0.2779(3) 0.3081(2) 0.90091(11) 0.0248(5) Uani 1 1 d . . . . .
H16 H 0.177192 0.290129 0.902986 0.030 Uiso 1 1 calc R U . . .
C17 C 0.3370(3) 0.3342(2) 0.95590(11) 0.0298(5) Uani 1 1 d . . . . .
H17 H 0.278589 0.331589 0.995746 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4814(3) 0.3641(2) 0.95281(11) 0.0279(5) Uani 1 1 d . . . . .
H18 H 0.520213 0.383466 0.990619 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5715(2) 0.3664(2) 0.89563(10) 0.0214(4) Uani 1 1 d . . . . .
C26 C 0.8791(2) 0.47700(18) 0.58498(10) 0.0174(4) Uani 1 1 d . . . . .
H26 H 0.943678 0.493509 0.547513 0.021 Uiso 1 1 calc R U . . .
C25 C 0.8189(3) 0.3682(3) 0.95567(13) 0.0385(6) Uani 1 1 d . . . . .
H25A H 0.837052 0.279233 0.970084 0.058 Uiso 1 1 calc R U . . .
H25B H 0.762267 0.405339 0.990323 0.058 Uiso 1 1 calc R U . . .
H25C H 0.919125 0.392834 0.948168 0.058 Uiso 1 1 calc R U . . .
C24 C 0.6856(3) 0.5514(2) 0.87129(12) 0.0335(5) Uani 1 1 d . . . . .
H24A H 0.783027 0.580508 0.866148 0.050 Uiso 1 1 calc R U . . .
H24B H 0.623332 0.583814 0.906187 0.050 Uiso 1 1 calc R U . . .
H24C H 0.626790 0.579119 0.828981 0.050 Uiso 1 1 calc R U . . .
C23 C 0.7230(3) 0.4105(2) 0.89107(11) 0.0271(5) Uani 1 1 d . . . . .
H23 H 0.787070 0.379050 0.855112 0.032 Uiso 1 1 calc R U . . .
C22 C 0.2052(3) 0.1823(2) 0.79786(14) 0.0400(6) Uani 1 1 d . . . . .
H22A H 0.174727 0.164508 0.756391 0.060 Uiso 1 1 calc R U . . .
H22B H 0.111867 0.205027 0.823576 0.060 Uiso 1 1 calc R U . . .
H22C H 0.274390 0.109757 0.824266 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7702(2) 0.68861(18) 0.56716(10) 0.0172(4) Uani 1 1 d . . . . .
C28 C 0.8589(2) 0.76082(19) 0.58820(10) 0.0207(4) Uani 1 1 d . . . . .
C29 C 0.8398(3) 0.8821(2) 0.55297(11) 0.0267(5) Uani 1 1 d . . . . .
H29 H 0.898859 0.933152 0.565968 0.032 Uiso 1 1 calc R U . . .
C30 C 0.7366(3) 0.9289(2) 0.49966(11) 0.0285(5) Uani 1 1 d . . . . .
H30 H 0.724781 1.011737 0.476565 0.034 Uiso 1 1 calc R U . . .
C31 C 0.6505(3) 0.8557(2) 0.47977(11) 0.0262(5) Uani 1 1 d . . . . .
H31 H 0.580323 0.888783 0.442822 0.031 Uiso 1 1 calc R U . . .
C32 C 0.6649(2) 0.73427(19) 0.51307(10) 0.0204(4) Uani 1 1 d . . . . .
C33 C 0.9722(3) 0.7120(2) 0.64699(11) 0.0266(5) Uani 1 1 d . . . . .
H33 H 0.974684 0.622904 0.662725 0.032 Uiso 1 1 calc R U . . .
C34 C 1.1364(3) 0.7252(3) 0.62704(17) 0.0539(8) Uani 1 1 d . . . . .
H34A H 1.171254 0.681317 0.591739 0.081 Uiso 1 1 calc R U . . .
H34B H 1.206553 0.691013 0.665887 0.081 Uiso 1 1 calc R U . . .
H34C H 1.137447 0.811652 0.610596 0.081 Uiso 1 1 calc R U . . .
C35 C 0.9163(4) 0.7720(3) 0.70440(14) 0.0562(9) Uani 1 1 d . . . . .
H35A H 0.912115 0.859687 0.690434 0.084 Uiso 1 1 calc R U . . .
H35B H 0.988588 0.736485 0.742460 0.084 Uiso 1 1 calc R U . . .
H35C H 0.812181 0.758467 0.717435 0.084 Uiso 1 1 calc R U . . .
C36 C 0.5730(3) 0.6548(2) 0.48874(11) 0.0263(5) Uani 1 1 d . . . . .
H36 H 0.573415 0.581180 0.525486 0.032 Uiso 1 1 calc R U . . .
C37 C 0.6512(3) 0.6114(2) 0.42839(13) 0.0348(6) Uani 1 1 d . . . . .
H37A H 0.591057 0.559545 0.413651 0.052 Uiso 1 1 calc R U . . .
H37B H 0.757205 0.564752 0.440820 0.052 Uiso 1 1 calc R U . . .
H37C H 0.655367 0.682122 0.392016 0.052 Uiso 1 1 calc R U . . .
C38 C 0.4037(3) 0.7187(3) 0.47188(14) 0.0392(6) Uani 1 1 d . . . . .
H38A H 0.399142 0.784172 0.431711 0.059 Uiso 1 1 calc R U . . .
H38B H 0.357641 0.753243 0.509240 0.059 Uiso 1 1 calc R U . . .
H38C H 0.345428 0.659763 0.463838 0.059 Uiso 1 1 calc R U . . .
C39 C 0.0838(2) -0.34108(19) 0.88215(10) 0.0589(9) Uani 1 1 d G . . . .
H39 H 0.038829 -0.408027 0.902572 0.071 Uiso 1 1 calc R U . . .
C40 C 0.0077(2) -0.2231(2) 0.88446(10) 0.0689(11) Uani 1 1 d G . . . .
H40 H -0.089177 -0.209430 0.906459 0.083 Uiso 1 1 calc R U . . .
C41 C 0.0735(2) -0.12517(16) 0.85458(12) 0.0619(9) Uani 1 1 d G . . . .
H41 H 0.021508 -0.044539 0.856158 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2153(2) -0.14519(15) 0.82239(13) 0.0734(12) Uani 1 1 d G . . . .
H42 H 0.260199 -0.078244 0.801970 0.088 Uiso 1 1 calc R U . . .
C43 C 0.2913(2) -0.26316(18) 0.82008(12) 0.0667(10) Uani 1 1 d G . . . .
H43 H 0.388207 -0.276840 0.798084 0.080 Uiso 1 1 calc R U . . .
C44 C 0.2256(2) -0.36111(13) 0.84996(11) 0.0487(7) Uani 1 1 d G . . . .
H44 H 0.277524 -0.441733 0.848384 0.058 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
Sb1 C1 2.0439(19) . ?
Sb1 N2 2.3370(16) . ?
Sb1 N1 2.3526(16) . ?
O1 C10 1.198(3) . ?
N1 C7 1.312(3) . ?
N1 C14 1.438(2) . ?
C1 C6 1.412(3) . ?
C1 C2 1.414(3) . ?
O2 C10 1.343(3) . ?
O2 C11 1.453(3) . ?
N2 C26 1.297(3) . ?
N2 C27 1.439(2) . ?
C2 C3 1.397(3) . ?
C2 C7 1.446(3) . ?
C3 C4 1.393(3) . ?
C3 H3 0.9500 . ?
O3 C12 1.201(3) . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
O4 C12 1.332(3) . ?
O4 C13 1.456(3) . ?
C5 C6 1.394(3) . ?
C5 H5 0.9500 . ?
C6 C26 1.433(3) . ?
C7 C8 1.492(3) . ?
C9 C8 1.330(3) . ?
C9 C10 1.484(3) . ?
C9 H9 0.9500 . ?
C8 C12 1.506(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C20 C15 1.516(3) . ?
C20 C22 1.523(3) . ?
C20 C21 1.532(3) . ?
C20 H20 1.0000 . ?
C14 C15 1.405(3) . ?
C14 C19 1.414(3) . ?
C15 C16 1.394(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C16 C17 1.380(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.393(3) . ?
C18 H18 0.9500 . ?
C19 C23 1.518(3) . ?
C26 H26 0.9500 . ?
C25 C23 1.523(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 C23 1.546(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C23 H23 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 C28 1.400(3) . ?
C27 C32 1.402(3) . ?
C28 C29 1.399(3) . ?
C28 C33 1.517(3) . ?
C29 C30 1.380(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.393(3) . ?
C31 H31 0.9500 . ?
C32 C36 1.518(3) . ?
C33 C34 1.517(4) . ?
C33 C35 1.516(4) . ?
C33 H33 1.0000 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C38 1.524(3) . ?
C36 C37 1.529(3) . ?
C36 H36 1.0000 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.3900 . ?
C39 C44 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 C44 1.3900 . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Sb1 N2 74.23(7) . . ?
C1 Sb1 N1 73.50(7) . . ?
N2 Sb1 N1 147.66(6) . . ?
C7 N1 C14 119.68(16) . . ?
C7 N1 Sb1 113.44(13) . . ?
C14 N1 Sb1 126.88(12) . . ?
C6 C1 C2 119.27(17) . . ?
C6 C1 Sb1 119.84(14) . . ?
C2 C1 Sb1 120.88(14) . . ?
C10 O2 C11 114.94(18) . . ?
C26 N2 C27 119.82(17) . . ?
C26 N2 Sb1 112.34(13) . . ?
C27 N2 Sb1 127.82(13) . . ?
C3 C2 C1 119.46(18) . . ?
C3 C2 C7 125.10(18) . . ?
C1 C2 C7 115.42(17) . . ?
C4 C3 C2 120.33(19) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C5 C4 C3 120.75(19) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C12 O4 C13 115.0(2) . . ?
C4 C5 C6 119.86(19) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.31(18) . . ?
C5 C6 C26 124.60(18) . . ?
C1 C6 C26 115.09(17) . . ?
N1 C7 C2 116.52(17) . . ?
N1 C7 C8 121.33(18) . . ?
C2 C7 C8 122.04(17) . . ?
C8 C9 C10 125.15(19) . . ?
C8 C9 H9 117.4 . . ?
C10 C9 H9 117.4 . . ?
C9 C8 C7 126.15(19) . . ?
C9 C8 C12 119.16(19) . . ?
C7 C8 C12 114.49(18) . . ?
O1 C10 O2 123.5(2) . . ?
O1 C10 C9 127.0(2) . . ?
O2 C10 C9 109.42(18) . . ?
O2 C11 H11A 109.5 . . ?
O2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
O2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O3 C12 O4 124.6(2) . . ?
O3 C12 C8 122.5(2) . . ?
O4 C12 C8 112.91(19) . . ?
O4 C13 H13A 109.5 . . ?
O4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C20 C22 112.72(19) . . ?
C15 C20 C21 109.69(18) . . ?
C22 C20 C21 110.6(2) . . ?
C15 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C15 C14 C19 121.66(18) . . ?
C15 C14 N1 120.27(17) . . ?
C19 C14 N1 118.05(18) . . ?
C16 C15 C14 117.78(19) . . ?
C16 C15 C20 120.12(19) . . ?
C14 C15 C20 122.01(18) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C16 C15 121.5(2) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C17 C18 C19 121.7(2) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 117.40(19) . . ?
C18 C19 C23 120.73(19) . . ?
C14 C19 C23 121.78(18) . . ?
N2 C26 C6 118.46(18) . . ?
N2 C26 H26 120.8 . . ?
C6 C26 H26 120.8 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C19 C23 C25 113.6(2) . . ?
C19 C23 C24 108.93(19) . . ?
C25 C23 C24 109.1(2) . . ?
C19 C23 H23 108.4 . . ?
C25 C23 H23 108.4 . . ?
C24 C23 H23 108.4 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C28 C27 C32 122.23(19) . . ?
C28 C27 N2 119.20(17) . . ?
C32 C27 N2 118.51(18) . . ?
C29 C28 C27 117.53(19) . . ?
C29 C28 C33 120.11(19) . . ?
C27 C28 C33 122.37(18) . . ?
C30 C29 C28 121.2(2) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 120.2(2) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C32 121.0(2) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C27 117.83(19) . . ?
C31 C32 C36 119.91(19) . . ?
C27 C32 C36 122.21(19) . . ?
C34 C33 C35 111.5(2) . . ?
C34 C33 C28 111.7(2) . . ?
C35 C33 C28 110.9(2) . . ?
C34 C33 H33 107.5 . . ?
C35 C33 H33 107.5 . . ?
C28 C33 H33 107.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 C38 112.7(2) . . ?
C32 C36 C37 110.52(19) . . ?
C38 C36 C37 110.1(2) . . ?
C32 C36 H36 107.8 . . ?
C38 C36 H36 107.8 . . ?
C37 C36 H36 107.8 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 C44 120.0 . . ?
C40 C39 H39 120.0 . . ?
C44 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 C42 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C41 C42 H42 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C39 120.0 . . ?
C43 C44 H44 120.0 . . ?
C39 C44 H44 120.0 . . ?

_refine_diff_density_max         0.603
_refine_diff_density_min         -0.565
_refine_diff_density_rms         0.072



