# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_meyerf230111_0ma
_database_code_depnum_ccdc_archive 'CCDC 2446710'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 Br N2 P2, 1[C7H16]'
_chemical_formula_sum            'C55 H61 Br N2 P2'
_chemical_formula_weight         891.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   22.580(3)
_cell_length_b                   12.2624(16)
_cell_length_c                   16.199(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.048(5)
_cell_angle_gamma                90
_cell_volume                     4474.0(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9842
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      2.46
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_T_max  0.7421
_exptl_absorpt_correction_T_min  0.6947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0926 before and 0.0775 after correction.
The Ratio of minimum to maximum transmission is 0.9361.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0965
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            271538
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         2.085
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7040
_reflns_number_total             7880
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0350
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0630P)²+1.9175P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1000
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C14(H14), C12(H12), C25(H25), C23(H23), C62(H62), C24(H24),
 C72(H72), C35(H35), C21(H21), C22(H22), C34(H34), C64(H64), C33(H33), C31(H31),
  C45(H45), C41(H41), C74(H74), C44(H44), C43(H43), C55(H55), C32(H32),
 C51(H51), C42(H42), C53(H53), C52(H52), C54(H54)
2.b Idealised Me refined as rotating group:
 C67(H67A,H67B,H67C), C78(H78A,H78B,H78C), C76(H76A,H76B,H76C), C68(H68A,H68B,
 H68C), C66(H66A,H66B,H66C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.20971(2) 0.61361(2) 0.22672(2) 0.01995(8) Uani 1 1 d . . . . .
P1 P 0.13644(2) 0.58842(4) 0.39798(3) 0.01732(12) Uani 1 1 d . . . . .
P2 P 0.34292(2) 0.49580(4) 0.22569(3) 0.01947(13) Uani 1 1 d . . . . .
N1 N 0.08543(7) 0.53510(14) 0.34346(10) 0.0215(4) Uani 1 1 d . . . . .
N2 N 0.36941(8) 0.60958(13) 0.20954(11) 0.0233(4) Uani 1 1 d . . . . .
C13 C 0.29212(9) 0.42396(17) 0.45685(14) 0.0244(5) Uani 1 1 d . . . . .
H13 H 0.309280 0.386458 0.503970 0.029 Uiso 1 1 calc R U . . .
C14 C 0.32181(9) 0.42881(17) 0.38580(13) 0.0238(4) Uani 1 1 d . . . . .
H14 H 0.359373 0.394219 0.384390 0.029 Uiso 1 1 calc R U . . .
C15 C 0.29777(9) 0.48383(16) 0.31533(13) 0.0198(4) Uani 1 1 d . . . . .
C12 C 0.23716(9) 0.47365(16) 0.45996(13) 0.0216(4) Uani 1 1 d . . . . .
H12 H 0.216632 0.468660 0.509039 0.026 Uiso 1 1 calc R U . . .
C25 C 0.09400(9) 0.79838(18) 0.38762(13) 0.0227(4) Uani 1 1 d . . . . .
H25 H 0.056278 0.763845 0.381625 0.027 Uiso 1 1 calc R U . . .
C63 C 0.06768(9) 0.37685(17) 0.11055(13) 0.0225(4) Uani 1 1 d . . . . .
C20 C 0.14568(9) 0.73518(16) 0.39199(12) 0.0194(4) Uani 1 1 d . . . . .
C10 C 0.24285(8) 0.53529(15) 0.32025(12) 0.0183(4) Uani 1 1 d . . . . .
C23 C 0.15225(10) 0.96106(18) 0.40050(14) 0.0283(5) Uani 1 1 d . . . . .
H23 H 0.154583 1.038273 0.404207 0.034 Uiso 1 1 calc R U . . .
C71 C 0.32627(9) 0.77654(18) 0.15083(14) 0.0256(5) Uani 1 1 d . . . . .
C67 C 0.06102(10) 0.32084(18) 0.02764(13) 0.0287(5) Uani 1 1 d . . . . .
H67A H 0.018758 0.312961 0.010374 0.043 Uiso 1 1 calc R U . . .
H67B H 0.079539 0.248598 0.031955 0.043 Uiso 1 1 calc R U . . .
H67C H 0.080417 0.364515 -0.013333 0.043 Uiso 1 1 calc R U . . .
C62 C 0.05572(9) 0.48801(17) 0.11807(13) 0.0227(4) Uani 1 1 d . . . . .
H62 H 0.043883 0.528587 0.069735 0.027 Uiso 1 1 calc R U . . .
C24 C 0.09746(10) 0.91060(18) 0.39198(14) 0.0262(5) Uani 1 1 d . . . . .
H24 H 0.062205 0.953122 0.389115 0.031 Uiso 1 1 calc R U . . .
C30 C 0.12030(9) 0.57099(16) 0.50548(12) 0.0203(4) Uani 1 1 d . . . . .
C72 C 0.30930(10) 0.88438(18) 0.16154(16) 0.0306(5) Uani 1 1 d . . . . .
H72 H 0.293645 0.924263 0.114671 0.037 Uiso 1 1 calc R U . . .
C11 C 0.21151(8) 0.53103(15) 0.39188(12) 0.0179(4) Uani 1 1 d . . . . .
C35 C 0.07530(9) 0.49894(17) 0.52405(13) 0.0237(4) Uani 1 1 d . . . . .
H35 H 0.053768 0.460260 0.480871 0.028 Uiso 1 1 calc R U . . .
C21 C 0.20044(9) 0.78709(17) 0.39916(13) 0.0234(4) Uani 1 1 d . . . . .
H21 H 0.235887 0.745159 0.400997 0.028 Uiso 1 1 calc R U . . .
C70 C 0.34948(9) 0.71674(17) 0.21986(13) 0.0214(4) Uani 1 1 d . . . . .
C22 C 0.20360(10) 0.89977(18) 0.40365(15) 0.0292(5) Uani 1 1 d . . . . .
H22 H 0.241179 0.934891 0.408910 0.035 Uiso 1 1 calc R U . . .
C60 C 0.08085(8) 0.48361(17) 0.26570(13) 0.0201(4) Uani 1 1 d . . . . .
C34 C 0.06202(10) 0.48382(18) 0.60553(13) 0.0270(5) Uani 1 1 d . . . . .
H34 H 0.030598 0.436331 0.617860 0.032 Uiso 1 1 calc R U . . .
C73 C 0.31431(10) 0.93601(18) 0.23787(16) 0.0311(5) Uani 1 1 d . . . . .
C78 C 0.38721(11) 0.7108(2) 0.37088(14) 0.0333(5) Uani 1 1 d . . . . .
H78A H 0.398187 0.763913 0.414530 0.050 Uiso 1 1 calc R U . . .
H78B H 0.422951 0.673527 0.354573 0.050 Uiso 1 1 calc R U . . .
H78C H 0.359679 0.657204 0.391557 0.050 Uiso 1 1 calc R U . . .
C64 C 0.08531(9) 0.32080(17) 0.18241(13) 0.0245(5) Uani 1 1 d . . . . .
H64 H 0.092890 0.244796 0.178952 0.029 Uiso 1 1 calc R U . . .
C61 C 0.06060(8) 0.54123(17) 0.19413(13) 0.0211(4) Uani 1 1 d . . . . .
C33 C 0.09413(10) 0.53722(19) 0.66868(14) 0.0302(5) Uani 1 1 d . . . . .
H33 H 0.085029 0.525866 0.724405 0.036 Uiso 1 1 calc R U . . .
C40 C 0.40432(9) 0.40234(17) 0.24620(13) 0.0228(5) Uani 1 1 d . . . . .
C75 C 0.35765(9) 0.76910(17) 0.29691(13) 0.0243(5) Uani 1 1 d . . . . .
C31 C 0.15218(10) 0.62588(17) 0.56994(14) 0.0251(5) Uani 1 1 d . . . . .
H31 H 0.182497 0.675927 0.557862 0.030 Uiso 1 1 calc R U . . .
C50 C 0.30062(10) 0.42791(18) 0.14040(14) 0.0278(5) Uani 1 1 d . . . . .
C65 C 0.09237(9) 0.37123(17) 0.25941(13) 0.0232(5) Uani 1 1 d . . . . .
C76 C 0.31956(12) 0.7241(2) 0.06710(14) 0.0365(6) Uani 1 1 d . . . . .
H76A H 0.288350 0.668546 0.066538 0.055 Uiso 1 1 calc R U . . .
H76B H 0.357165 0.689946 0.054819 0.055 Uiso 1 1 calc R U . . .
H76C H 0.308762 0.779657 0.025188 0.055 Uiso 1 1 calc R U . . .
C45 C 0.46140(9) 0.44187(18) 0.26353(14) 0.0256(5) Uani 1 1 d . . . . .
H45 H 0.468573 0.518201 0.263195 0.031 Uiso 1 1 calc R U . . .
C68 C 0.11094(12) 0.30545(19) 0.33538(15) 0.0353(6) Uani 1 1 d . . . . .
H68A H 0.150306 0.329329 0.357617 0.053 Uiso 1 1 calc R U . . .
H68B H 0.112407 0.228005 0.320723 0.053 Uiso 1 1 calc R U . . .
H68C H 0.082196 0.316208 0.377226 0.053 Uiso 1 1 calc R U . . .
C66 C 0.04508(10) 0.65995(18) 0.19972(14) 0.0283(5) Uani 1 1 d . . . . .
H66A H 0.012198 0.668834 0.235536 0.042 Uiso 1 1 calc R U . . .
H66B H 0.033196 0.687858 0.144326 0.042 Uiso 1 1 calc R U . . .
H66C H 0.079706 0.700630 0.222960 0.042 Uiso 1 1 calc R U . . .
C41 C 0.39462(10) 0.28993(18) 0.24692(16) 0.0333(5) Uani 1 1 d . . . . .
H41 H 0.355847 0.261923 0.233984 0.040 Uiso 1 1 calc R U . . .
C74 C 0.33980(10) 0.87755(18) 0.30413(15) 0.0291(5) Uani 1 1 d . . . . .
H74 H 0.345376 0.912382 0.356487 0.035 Uiso 1 1 calc R U . . .
C44 C 0.50812(10) 0.36985(19) 0.28138(16) 0.0318(5) Uani 1 1 d . . . . .
H44 H 0.547263 0.397221 0.292174 0.038 Uiso 1 1 calc R U . . .
C43 C 0.49807(10) 0.25897(19) 0.28355(15) 0.0332(5) Uani 1 1 d . . . . .
H43 H 0.529991 0.210116 0.296756 0.040 Uiso 1 1 calc R U . . .
C55 C 0.32276(13) 0.4363(2) 0.06298(15) 0.0405(6) Uani 1 1 d . . . . .
H55 H 0.357111 0.479161 0.056064 0.049 Uiso 1 1 calc R U . . .
C32 C 0.13979(11) 0.60768(18) 0.65117(14) 0.0289(5) Uani 1 1 d . . . . .
H32 H 0.162429 0.643248 0.694910 0.035 Uiso 1 1 calc R U . . .
C51 C 0.25058(11) 0.3644(2) 0.1500(2) 0.0430(7) Uani 1 1 d . . . . .
H51 H 0.235296 0.357527 0.202936 0.052 Uiso 1 1 calc R U . . .
C42 C 0.44108(10) 0.21936(19) 0.26632(17) 0.0376(6) Uani 1 1 d . . . . .
H42 H 0.433960 0.143058 0.267880 0.045 Uiso 1 1 calc R U . . .
C53 C 0.24517(16) 0.3209(2) 0.0056(2) 0.0613(10) Uani 1 1 d . . . . .
H53 H 0.225937 0.284866 -0.040795 0.074 Uiso 1 1 calc R U . . .
C52 C 0.22290(12) 0.3110(3) 0.0819(2) 0.0603(10) Uani 1 1 d . . . . .
H52 H 0.188632 0.267699 0.088264 0.072 Uiso 1 1 calc R U . . .
C54 C 0.29506(18) 0.3825(2) -0.00435(19) 0.0566(9) Uani 1 1 d . . . . .
H54 H 0.310482 0.388204 -0.057252 0.068 Uiso 1 1 calc R U . . .
C77 C 0.29187(13) 1.0511(2) 0.2473(2) 0.0460(7) Uani 1 1 d . . . . .
H77A H 0.293371 1.089846 0.194546 0.069 Uiso 1 1 calc R U . . .
H77B H 0.316868 1.088919 0.290091 0.069 Uiso 1 1 calc R U . . .
H77C H 0.250823 1.049047 0.263204 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
Br1 C10 1.902(2) . ?
P1 N1 1.5461(17) . ?
P1 C20 1.815(2) . ?
P1 C30 1.817(2) . ?
P1 C11 1.844(2) . ?
P2 N2 1.5475(17) . ?
P2 C15 1.838(2) . ?
P2 C40 1.811(2) . ?
P2 C50 1.824(2) . ?
N1 C60 1.406(3) . ?
N2 C70 1.403(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(3) . ?
C13 C12 1.387(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(3) . ?
C15 C10 1.399(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(3) . ?
C25 H25 0.9500 . ?
C25 C20 1.398(3) . ?
C25 C24 1.380(3) . ?
C63 C67 1.507(3) . ?
C63 C62 1.397(3) . ?
C63 C64 1.386(3) . ?
C20 C21 1.388(3) . ?
C10 C11 1.402(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C23 C22 1.380(3) . ?
C71 C72 1.391(3) . ?
C71 C70 1.407(3) . ?
C71 C76 1.499(3) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C61 1.392(3) . ?
C24 H24 0.9500 . ?
C30 C35 1.395(3) . ?
C30 C31 1.398(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.387(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.386(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(3) . ?
C70 C75 1.404(3) . ?
C22 H22 0.9500 . ?
C60 C61 1.406(3) . ?
C60 C65 1.407(3) . ?
C34 H34 0.9500 . ?
C34 C33 1.377(3) . ?
C73 C74 1.382(3) . ?
C73 C77 1.510(3) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.510(3) . ?
C64 H64 0.9500 . ?
C64 C65 1.391(3) . ?
C61 C66 1.502(3) . ?
C33 H33 0.9500 . ?
C33 C32 1.390(3) . ?
C40 C45 1.387(3) . ?
C40 C41 1.396(3) . ?
C75 C74 1.397(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.383(3) . ?
C50 C55 1.386(4) . ?
C50 C51 1.390(4) . ?
C65 C68 1.506(3) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C45 H45 0.9500 . ?
C45 C44 1.391(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C42 1.379(3) . ?
C74 H74 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.379(3) . ?
C43 H43 0.9500 . ?
C43 C42 1.385(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(4) . ?
C32 H32 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.393(4) . ?
C42 H42 0.9500 . ?
C53 H53 0.9500 . ?
C53 C52 1.372(5) . ?
C53 C54 1.375(5) . ?
C52 H52 0.9500 . ?
C54 H54 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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 P1 C20 118.20(10) . . ?
N1 P1 C30 107.81(9) . . ?
N1 P1 C11 117.28(9) . . ?
C20 P1 C30 101.50(9) . . ?
C20 P1 C11 105.43(9) . . ?
C30 P1 C11 104.70(9) . . ?
N2 P2 C15 116.62(10) . . ?
N2 P2 C40 107.56(10) . . ?
N2 P2 C50 118.13(11) . . ?
C40 P2 C15 105.34(10) . . ?
C40 P2 C50 101.72(10) . . ?
C50 P2 C15 105.77(10) . . ?
C60 N1 P1 134.93(14) . . ?
C70 N2 P2 133.90(15) . . ?
C14 C13 H13 119.9 . . ?
C14 C13 C12 120.2(2) . . ?
C12 C13 H13 119.9 . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.28(19) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 P2 118.50(15) . . ?
C10 C15 P2 123.53(16) . . ?
C10 C15 C14 117.69(18) . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 120.94(19) . . ?
C11 C12 H12 119.5 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C24 C25 C20 120.4(2) . . ?
C62 C63 C67 121.00(19) . . ?
C64 C63 C67 121.83(19) . . ?
C64 C63 C62 117.17(19) . . ?
C25 C20 P1 116.97(15) . . ?
C21 C20 P1 123.72(15) . . ?
C21 C20 C25 119.03(19) . . ?
C15 C10 Br1 118.88(15) . . ?
C15 C10 C11 122.12(18) . . ?
C11 C10 Br1 119.00(14) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.3(2) . . ?
C72 C71 C70 119.1(2) . . ?
C72 C71 C76 120.6(2) . . ?
C70 C71 C76 120.3(2) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C62 H62 119.0 . . ?
C61 C62 C63 122.08(19) . . ?
C61 C62 H62 119.0 . . ?
C25 C24 C23 119.9(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C35 C30 P1 118.66(16) . . ?
C35 C30 C31 119.23(19) . . ?
C31 C30 P1 122.11(16) . . ?
C71 C72 H72 118.7 . . ?
C73 C72 C71 122.6(2) . . ?
C73 C72 H72 118.7 . . ?
C12 C11 P1 118.73(15) . . ?
C12 C11 C10 117.78(18) . . ?
C10 C11 P1 123.34(15) . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.3(2) . . ?
C22 C21 H21 119.9 . . ?
N2 C70 C71 119.87(19) . . ?
N2 C70 C75 120.74(19) . . ?
C75 C70 C71 119.10(19) . . ?
C23 C22 C21 120.1(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N1 C60 C65 120.14(19) . . ?
C61 C60 N1 120.79(18) . . ?
C61 C60 C65 118.91(19) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
C72 C73 C77 120.6(2) . . ?
C74 C73 C72 117.3(2) . . ?
C74 C73 C77 122.1(2) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C63 C64 H64 118.6 . . ?
C63 C64 C65 122.7(2) . . ?
C65 C64 H64 118.6 . . ?
C62 C61 C60 119.67(19) . . ?
C62 C61 C66 120.25(18) . . ?
C60 C61 C66 120.07(18) . . ?
C34 C33 H33 119.9 . . ?
C34 C33 C32 120.2(2) . . ?
C32 C33 H33 119.9 . . ?
C45 C40 P2 120.28(16) . . ?
C45 C40 C41 119.2(2) . . ?
C41 C40 P2 120.53(16) . . ?
C70 C75 C78 120.80(19) . . ?
C74 C75 C70 119.3(2) . . ?
C74 C75 C78 119.9(2) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C55 C50 P2 116.63(19) . . ?
C55 C50 C51 119.4(2) . . ?
C51 C50 P2 123.8(2) . . ?
C60 C65 C68 120.50(19) . . ?
C64 C65 C60 119.34(19) . . ?
C64 C65 C68 120.15(19) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C40 C45 H45 120.0 . . ?
C40 C45 C44 120.0(2) . . ?
C44 C45 H45 120.0 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.3(2) . . ?
C42 C41 H41 119.9 . . ?
C73 C74 C75 122.4(2) . . ?
C73 C74 H74 118.8 . . ?
C75 C74 H74 118.8 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 C45 120.5(2) . . ?
C43 C44 H44 119.8 . . ?
C44 C43 H43 120.2 . . ?
C44 C43 C42 119.5(2) . . ?
C42 C43 H43 120.2 . . ?
C50 C55 H55 119.8 . . ?
C54 C55 C50 120.3(3) . . ?
C54 C55 H55 119.8 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C41 C42 C43 120.5(2) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(3) . . ?
C54 C53 H53 119.7 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 120.0(3) . . ?
C53 C52 H52 120.0 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.8(3) . . ?
C53 C54 H54 120.1 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Br1 C10 C11 P1 5.1(2) . . . . ?
Br1 C10 C11 C12 -179.46(14) . . . . ?
P1 N1 C60 C61 -97.8(2) . . . . ?
P1 N1 C60 C65 86.9(3) . . . . ?
P1 C20 C21 C22 -172.41(17) . . . . ?
P1 C30 C35 C34 179.90(16) . . . . ?
P1 C30 C31 C32 -177.89(17) . . . . ?
P2 N2 C70 C71 -102.2(2) . . . . ?
P2 N2 C70 C75 84.0(3) . . . . ?
P2 C15 C10 Br1 4.7(2) . . . . ?
P2 C15 C10 C11 -175.25(15) . . . . ?
P2 C40 C45 C44 178.30(18) . . . . ?
P2 C40 C41 C42 -177.0(2) . . . . ?
P2 C50 C55 C54 176.7(2) . . . . ?
P2 C50 C51 C52 -176.6(2) . . . . ?
N1 P1 C20 C25 40.84(19) . . . . ?
N1 P1 C20 C21 -145.29(17) . . . . ?
N1 P1 C30 C35 12.42(19) . . . . ?
N1 P1 C30 C31 -168.75(17) . . . . ?
N1 P1 C11 C12 -110.08(16) . . . . ?
N1 P1 C11 C10 65.36(19) . . . . ?
N1 C60 C61 C62 -179.16(18) . . . . ?
N1 C60 C61 C66 1.6(3) . . . . ?
N1 C60 C65 C64 177.44(18) . . . . ?
N1 C60 C65 C68 -1.3(3) . . . . ?
N2 P2 C15 C14 -106.69(17) . . . . ?
N2 P2 C15 C10 67.1(2) . . . . ?
N2 P2 C40 C45 14.4(2) . . . . ?
N2 P2 C40 C41 -167.31(19) . . . . ?
N2 P2 C50 C55 40.5(2) . . . . ?
N2 P2 C50 C51 -143.4(2) . . . . ?
N2 C70 C75 C78 -1.0(3) . . . . ?
N2 C70 C75 C74 177.02(19) . . . . ?
C13 C14 C15 P2 175.21(17) . . . . ?
C13 C14 C15 C10 1.0(3) . . . . ?
C13 C12 C11 P1 176.51(16) . . . . ?
C13 C12 C11 C10 0.8(3) . . . . ?
C14 C13 C12 C11 -1.2(3) . . . . ?
C14 C15 C10 Br1 178.55(15) . . . . ?
C14 C15 C10 C11 -1.4(3) . . . . ?
C15 P2 N2 C70 -34.6(3) . . . . ?
C15 P2 C40 C45 -110.67(18) . . . . ?
C15 P2 C40 C41 67.7(2) . . . . ?
C15 P2 C50 C55 173.26(17) . . . . ?
C15 P2 C50 C51 -10.7(2) . . . . ?
C15 C10 C11 P1 -174.98(15) . . . . ?
C15 C10 C11 C12 0.5(3) . . . . ?
C12 C13 C14 C15 0.2(3) . . . . ?
C25 C20 C21 C22 1.3(3) . . . . ?
C63 C62 C61 C60 3.1(3) . . . . ?
C63 C62 C61 C66 -177.68(19) . . . . ?
C63 C64 C65 C60 0.5(3) . . . . ?
C63 C64 C65 C68 179.3(2) . . . . ?
C20 P1 N1 C60 96.0(2) . . . . ?
C20 P1 C30 C35 137.30(17) . . . . ?
C20 P1 C30 C31 -43.87(19) . . . . ?
C20 P1 C11 C12 115.97(16) . . . . ?
C20 P1 C11 C10 -68.59(18) . . . . ?
C20 C25 C24 C23 0.2(3) . . . . ?
C20 C21 C22 C23 -0.4(3) . . . . ?
C71 C72 C73 C74 3.0(3) . . . . ?
C71 C72 C73 C77 -176.3(2) . . . . ?
C71 C70 C75 C78 -174.77(19) . . . . ?
C71 C70 C75 C74 3.2(3) . . . . ?
C67 C63 C62 C61 178.92(19) . . . . ?
C67 C63 C64 C65 179.3(2) . . . . ?
C62 C63 C64 C65 -1.3(3) . . . . ?
C24 C25 C20 P1 172.95(17) . . . . ?
C24 C25 C20 C21 -1.2(3) . . . . ?
C24 C23 C22 C21 -0.7(4) . . . . ?
C30 P1 N1 C60 -149.8(2) . . . . ?
C30 P1 C20 C25 -76.76(17) . . . . ?
C30 P1 C20 C21 97.11(18) . . . . ?
C30 P1 C11 C12 9.34(18) . . . . ?
C30 P1 C11 C10 -175.23(16) . . . . ?
C30 C35 C34 C33 -1.8(3) . . . . ?
C30 C31 C32 C33 -2.1(3) . . . . ?
C72 C71 C70 N2 -177.01(19) . . . . ?
C72 C71 C70 C75 -3.1(3) . . . . ?
C72 C73 C74 C75 -2.9(3) . . . . ?
C11 P1 N1 C60 -32.1(2) . . . . ?
C11 P1 C20 C25 174.28(15) . . . . ?
C11 P1 C20 C21 -11.8(2) . . . . ?
C11 P1 C30 C35 -113.18(17) . . . . ?
C11 P1 C30 C31 65.65(19) . . . . ?
C35 C30 C31 C32 0.9(3) . . . . ?
C35 C34 C33 C32 0.6(3) . . . . ?
C70 C71 C72 C73 0.0(3) . . . . ?
C70 C75 C74 C73 -0.2(3) . . . . ?
C22 C23 C24 C25 0.8(3) . . . . ?
C34 C33 C32 C31 1.3(3) . . . . ?
C78 C75 C74 C73 177.8(2) . . . . ?
C64 C63 C62 C61 -0.5(3) . . . . ?
C61 C60 C65 C64 2.0(3) . . . . ?
C61 C60 C65 C68 -176.7(2) . . . . ?
C40 P2 N2 C70 -152.5(2) . . . . ?
C40 P2 C15 C14 12.48(18) . . . . ?
C40 P2 C15 C10 -173.73(17) . . . . ?
C40 P2 C50 C55 -76.90(19) . . . . ?
C40 P2 C50 C51 99.2(2) . . . . ?
C40 C45 C44 C43 -1.2(4) . . . . ?
C40 C41 C42 C43 -1.4(4) . . . . ?
C31 C30 C35 C34 1.0(3) . . . . ?
C50 P2 N2 C70 93.2(2) . . . . ?
C50 P2 C15 C14 119.72(17) . . . . ?
C50 P2 C15 C10 -66.49(19) . . . . ?
C50 P2 C40 C45 139.16(19) . . . . ?
C50 P2 C40 C41 -42.5(2) . . . . ?
C50 C55 C54 C53 0.3(4) . . . . ?
C50 C51 C52 C53 0.2(4) . . . . ?
C65 C60 C61 C62 -3.8(3) . . . . ?
C65 C60 C61 C66 176.98(19) . . . . ?
C76 C71 C72 C73 179.6(2) . . . . ?
C76 C71 C70 N2 3.5(3) . . . . ?
C76 C71 C70 C75 177.3(2) . . . . ?
C45 C40 C41 C42 1.3(4) . . . . ?
C45 C44 C43 C42 1.1(4) . . . . ?
C41 C40 C45 C44 0.0(3) . . . . ?
C44 C43 C42 C41 0.2(4) . . . . ?
C55 C50 C51 C52 -0.7(4) . . . . ?
C51 C50 C55 C54 0.4(4) . . . . ?
C52 C53 C54 C55 -0.8(4) . . . . ?
C54 C53 C52 C51 0.6(4) . . . . ?
C77 C73 C74 C75 176.4(2) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 250 electrons were 
found in a volume of 666Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C7H16] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 -0.743 0.000 332.8 124.6 '2 heptane'
2 0.500 -0.607 0.500 332.8 124.6 '2 heptane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_siumbelia230605_0m
_database_code_depnum_ccdc_archive 'CCDC 2446715'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 As Cl N2 P2, Al Cl4, 1[C6H14]'
_chemical_formula_sum            'C54 H59 Al As Cl5 N2 P2'
_chemical_formula_weight         1077.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Al Al 0.0645 0.0514 '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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.8002(7)
_cell_length_b                   19.5276(9)
_cell_length_c                   18.1091(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.085(2)
_cell_angle_gamma                90
_cell_volume                     5232.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   0.852
_shelx_estimated_absorpt_T_min   0.811
_exptl_absorpt_coefficient_mu    1.021
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1012 before and 0.0613 after correction.
The Ratio of minimum to maximum transmission is 0.8921.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2232
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            105461
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.250
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9934
_reflns_number_total             12019
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.986
_refine_diff_density_min         -1.367
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         12019
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0587
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0916P)²+11.4475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1657
_refine_ls_wR_factor_ref         0.1732
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C21(H21), C25(H25), C13(H13), C41(H41), C14(H14), C24(H24),
 C22(H22), C51(H51), C45(H45), C23(H23), C44(H44), C42(H42), C55(H55), C43(H43),
  C64(H64), C54(H54), C31(H31), C52(H52), C53(H53), C62(H62), C32(H32),
 C74(H74), C72(H72), C35(H35), C33(H33), C34(H34)
2.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C66(H66A,H66B,H66C), C78(H78A,H78B,H78C), C76(H76A,H76B,
 H76C), C67(H67A,H67B,H67C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As1 As 0.73028(2) 0.36725(2) 0.38346(2) 0.02219(10) Uani 1 1 d . . . . .
Cl1 Cl 0.60359(6) 0.32196(4) 0.33426(4) 0.02947(19) Uani 1 1 d . . . . .
P2 P 0.68277(6) 0.32101(4) 0.54796(4) 0.02133(17) Uani 1 1 d . . . . .
P1 P 0.67599(5) 0.52099(4) 0.34059(4) 0.02027(17) Uani 1 1 d . . . . .
Cl2 Cl 0.83375(8) 0.54303(5) 0.57726(6) 0.0460(3) Uani 1 1 d . . . . .
Cl3 Cl 0.91768(8) 0.68188(6) 0.67303(8) 0.0582(3) Uani 1 1 d . . . . .
Cl5 Cl 0.79691(8) 0.55340(8) 0.76428(7) 0.0633(4) Uani 1 1 d . . . . .
Al1 Al 0.80689(9) 0.61243(7) 0.66482(8) 0.0423(3) Uani 1 1 d . . . . .
Cl4 Cl 0.68219(9) 0.66642(7) 0.64512(10) 0.0689(4) Uani 1 1 d . . . . .
N1 N 0.72358(18) 0.45266(14) 0.31112(14) 0.0211(5) Uani 1 1 d . . . . .
N2 N 0.72731(19) 0.29711(14) 0.47230(15) 0.0237(6) Uani 1 1 d . . . . .
C10 C 0.6723(2) 0.42964(16) 0.45350(16) 0.0199(6) Uani 1 1 d . . . . .
C12 C 0.6100(2) 0.54067(17) 0.48301(18) 0.0221(6) Uani 1 1 d . . . . .
H12 H 0.594662 0.585950 0.468278 0.027 Uiso 1 1 calc R U . . .
C40 C 0.5774(2) 0.28078(17) 0.57297(18) 0.0240(6) Uani 1 1 d . . . . .
C21 C 0.5135(2) 0.48811(19) 0.27471(18) 0.0266(7) Uani 1 1 d . . . . .
H21 H 0.530943 0.442399 0.285869 0.032 Uiso 1 1 calc R U . . .
C25 C 0.5446(3) 0.60952(19) 0.27749(19) 0.0297(7) Uani 1 1 d . . . . .
H25 H 0.582806 0.646772 0.290827 0.036 Uiso 1 1 calc R U . . .
C50 C 0.7586(2) 0.31496(18) 0.62577(17) 0.0245(7) Uani 1 1 d . . . . .
C13 C 0.5925(2) 0.51895(17) 0.55406(18) 0.0235(6) Uani 1 1 d . . . . .
H13 H 0.566308 0.549506 0.588395 0.028 Uiso 1 1 calc R U . . .
C41 C 0.5042(2) 0.28802(18) 0.5237(2) 0.0286(7) Uani 1 1 d . . . . .
H41 H 0.511668 0.311385 0.478244 0.034 Uiso 1 1 calc R U . . .
C20 C 0.5712(2) 0.54235(17) 0.29351(17) 0.0237(6) Uani 1 1 d . . . . .
C15 C 0.6537(2) 0.40797(16) 0.52536(17) 0.0212(6) Uani 1 1 d . . . . .
C14 C 0.6134(2) 0.45247(17) 0.57493(17) 0.0217(6) Uani 1 1 d . . . . .
H14 H 0.600196 0.437189 0.623346 0.026 Uiso 1 1 calc R U . . .
C24 C 0.4621(3) 0.6216(2) 0.2420(2) 0.0351(8) Uani 1 1 d . . . . .
H24 H 0.444232 0.667183 0.230463 0.042 Uiso 1 1 calc R U . . .
C65 C 0.8824(2) 0.4572(2) 0.2764(2) 0.0300(7) Uani 1 1 d . . . . .
C22 C 0.4312(3) 0.5006(2) 0.24002(19) 0.0333(8) Uani 1 1 d . . . . .
H22 H 0.391957 0.463755 0.227479 0.040 Uiso 1 1 calc R U . . .
C51 C 0.7924(3) 0.37232(19) 0.6625(2) 0.0321(8) Uani 1 1 d . . . . .
H51 H 0.771782 0.416737 0.648995 0.039 Uiso 1 1 calc R U . . .
C45 C 0.5663(3) 0.24582(18) 0.6394(2) 0.0294(7) Uani 1 1 d . . . . .
H45 H 0.615710 0.241400 0.673326 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4062(3) 0.5677(2) 0.22359(19) 0.0365(9) Uani 1 1 d . . . . .
H23 H 0.349851 0.576398 0.199354 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4830(3) 0.2175(2) 0.6557(2) 0.0354(8) Uani 1 1 d . . . . .
H44 H 0.475941 0.192203 0.700048 0.042 Uiso 1 1 calc R U . . .
C42 C 0.4210(3) 0.26112(19) 0.5413(2) 0.0337(8) Uani 1 1 d . . . . .
H42 H 0.370982 0.266576 0.508211 0.040 Uiso 1 1 calc R U . . .
C55 C 0.7903(2) 0.24960(18) 0.64608(19) 0.0277(7) Uani 1 1 d . . . . .
H55 H 0.768232 0.210177 0.620834 0.033 Uiso 1 1 calc R U . . .
C68 C 0.9139(3) 0.4762(2) 0.3535(2) 0.0377(9) Uani 1 1 d . . . . .
H68A H 0.929961 0.524863 0.354967 0.057 Uiso 1 1 calc R U . . .
H68B H 0.966897 0.448625 0.367378 0.057 Uiso 1 1 calc R U . . .
H68C H 0.865284 0.467405 0.388283 0.057 Uiso 1 1 calc R U . . .
C60 C 0.7915(2) 0.45033(17) 0.25562(18) 0.0240(6) Uani 1 1 d . . . . .
C43 C 0.4103(3) 0.2261(2) 0.6074(2) 0.0369(8) Uani 1 1 d . . . . .
H43 H 0.352882 0.207994 0.619523 0.044 Uiso 1 1 calc R U . . .
C64 C 0.9478(3) 0.4457(2) 0.2234(2) 0.0376(9) Uani 1 1 d . . . . .
H64 H 1.009796 0.449914 0.237336 0.045 Uiso 1 1 calc R U . . .
C54 C 0.8536(3) 0.2427(2) 0.7028(2) 0.0335(8) Uani 1 1 d . . . . .
H54 H 0.874511 0.198510 0.716985 0.040 Uiso 1 1 calc R U . . .
C31 C 0.7776(3) 0.6264(2) 0.4049(2) 0.0352(8) Uani 1 1 d . . . . .
H31 H 0.760773 0.608884 0.451670 0.042 Uiso 1 1 calc R U . . .
C66 C 0.6694(3) 0.4301(2) 0.15756(19) 0.0331(8) Uani 1 1 d . . . . .
H66A H 0.640783 0.475307 0.160117 0.050 Uiso 1 1 calc R U . . .
H66B H 0.638222 0.398303 0.190248 0.050 Uiso 1 1 calc R U . . .
H66C H 0.665662 0.413092 0.106693 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7457(2) 0.59583(18) 0.34069(19) 0.0284(7) Uani 1 1 d . . . . .
C78 C 0.9217(3) 0.3241(2) 0.4914(2) 0.0433(10) Uani 1 1 d . . . . .
H78A H 0.879591 0.361100 0.478449 0.065 Uiso 1 1 calc R U . . .
H78B H 0.979890 0.332493 0.468130 0.065 Uiso 1 1 calc R U . . .
H78C H 0.930308 0.322304 0.545128 0.065 Uiso 1 1 calc R U . . .
C61 C 0.7668(3) 0.43583(18) 0.18149(19) 0.0283(7) Uani 1 1 d . . . . .
C75 C 0.8842(3) 0.2578(2) 0.4647(2) 0.0383(9) Uani 1 1 d . . . . .
C70 C 0.7913(3) 0.24246(19) 0.46223(18) 0.0313(8) Uani 1 1 d . . . . .
C52 C 0.8563(3) 0.3645(2) 0.7192(2) 0.0431(10) Uani 1 1 d . . . . .
H52 H 0.879497 0.403615 0.744280 0.052 Uiso 1 1 calc R U . . .
C53 C 0.8861(3) 0.3003(2) 0.7388(2) 0.0426(10) Uani 1 1 d . . . . .
H53 H 0.929695 0.295379 0.777703 0.051 Uiso 1 1 calc R U . . .
C71 C 0.7599(3) 0.1772(2) 0.4426(2) 0.0386(9) Uani 1 1 d . . . . .
C63 C 0.9259(3) 0.4284(2) 0.1516(2) 0.0407(10) Uani 1 1 d . . . . .
C62 C 0.8353(3) 0.4256(2) 0.1310(2) 0.0351(8) Uani 1 1 d . . . . .
H62 H 0.819405 0.416460 0.080934 0.042 Uiso 1 1 calc R U . . .
C32 C 0.8343(3) 0.6827(2) 0.4007(3) 0.0487(11) Uani 1 1 d . . . . .
H32 H 0.855713 0.704196 0.444736 0.058 Uiso 1 1 calc R U . . .
C74 C 0.9445(3) 0.2067(3) 0.4421(2) 0.0483(12) Uani 1 1 d . . . . .
H74 H 1.007459 0.216424 0.442729 0.058 Uiso 1 1 calc R U . . .
C76 C 0.6616(3) 0.1608(2) 0.4438(2) 0.0431(10) Uani 1 1 d . . . . .
H76A H 0.640117 0.164175 0.494551 0.065 Uiso 1 1 calc R U . . .
H76B H 0.651772 0.114154 0.425381 0.065 Uiso 1 1 calc R U . . .
H76C H 0.628194 0.193265 0.412325 0.065 Uiso 1 1 calc R U . . .
C72 C 0.8253(4) 0.1281(2) 0.4213(2) 0.0508(13) Uani 1 1 d . . . . .
H72 H 0.805688 0.083265 0.408274 0.061 Uiso 1 1 calc R U . . .
C73 C 0.9156(4) 0.1432(3) 0.4190(2) 0.0539(13) Uani 1 1 d . . . . .
C35 C 0.7717(3) 0.6209(2) 0.2724(2) 0.0393(9) Uani 1 1 d . . . . .
H35 H 0.750561 0.599671 0.228148 0.047 Uiso 1 1 calc R U . . .
C33 C 0.8600(4) 0.7078(3) 0.3332(3) 0.0562(13) Uani 1 1 d . . . . .
H33 H 0.899184 0.746252 0.330741 0.067 Uiso 1 1 calc R U . . .
C67 C 0.9981(4) 0.4094(3) 0.0973(3) 0.0613(15) Uani 1 1 d . . . . .
H67A H 0.998352 0.359635 0.090226 0.092 Uiso 1 1 calc R U . . .
H67B H 1.057275 0.424146 0.116675 0.092 Uiso 1 1 calc R U . . .
H67C H 0.985583 0.432031 0.049949 0.092 Uiso 1 1 calc R U . . .
C34 C 0.8287(4) 0.6772(3) 0.2693(3) 0.0571(14) Uani 1 1 d . . . . .
H34 H 0.846176 0.694755 0.222753 0.069 Uiso 1 1 calc R U . . .
C77 C 0.9813(5) 0.0908(3) 0.3905(3) 0.078(2) Uani 1 1 d . . . . .
H77A H 1.005802 0.106642 0.343624 0.117 Uiso 1 1 calc R U . . .
H77B H 0.950067 0.047072 0.382875 0.117 Uiso 1 1 calc R U . . .
H77C H 1.030813 0.084700 0.426667 0.117 Uiso 1 1 calc R U . . .
C11 C 0.6501(2) 0.49646(16) 0.43314(16) 0.0194(6) 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
As1 Cl1 2.2424(9) . ?
As1 N1 2.122(3) . ?
As1 N2 2.114(3) . ?
As1 C10 1.967(3) . ?
P2 N2 1.601(3) . ?
P2 C40 1.811(3) . ?
P2 C50 1.789(3) . ?
P2 C15 1.797(3) . ?
P1 N1 1.605(3) . ?
P1 C20 1.804(3) . ?
P1 C30 1.789(4) . ?
P1 C11 1.792(3) . ?
Cl2 Al1 2.1291(18) . ?
Cl3 Al1 2.1309(17) . ?
Cl5 Al1 2.146(2) . ?
Al1 Cl4 2.1494(19) . ?
N1 C60 1.435(4) . ?
N2 C70 1.441(4) . ?
C10 C15 1.401(4) . ?
C10 C11 1.394(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(4) . ?
C12 C11 1.390(4) . ?
C40 C41 1.397(5) . ?
C40 C45 1.395(5) . ?
C21 H21 0.9500 . ?
C21 C20 1.399(5) . ?
C21 C22 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C20 1.398(5) . ?
C25 C24 1.389(5) . ?
C50 C51 1.391(5) . ?
C50 C55 1.406(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.382(5) . ?
C15 C14 1.391(4) . ?
C14 H14 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.376(6) . ?
C65 C68 1.510(5) . ?
C65 C60 1.397(5) . ?
C65 C64 1.395(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.391(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.389(5) . ?
C23 H23 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.384(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(6) . ?
C55 H55 0.9500 . ?
C55 C54 1.384(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C60 C61 1.413(5) . ?
C43 H43 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.376(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.382(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.382(5) . ?
C31 C32 1.388(6) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C61 1.502(5) . ?
C30 C35 1.392(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.484(7) . ?
C61 C62 1.391(5) . ?
C75 C70 1.406(6) . ?
C75 C74 1.406(5) . ?
C70 C71 1.399(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.374(6) . ?
C53 H53 0.9500 . ?
C71 C76 1.491(7) . ?
C71 C72 1.422(6) . ?
C63 C62 1.386(6) . ?
C63 C67 1.513(5) . ?
C62 H62 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.377(7) . ?
C74 H74 0.9500 . ?
C74 C73 1.376(8) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C72 H72 0.9500 . ?
C72 C73 1.371(8) . ?
C73 C77 1.509(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.387(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C34 H34 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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 Cl1 92.05(8) . . ?
N2 As1 Cl1 91.00(8) . . ?
N2 As1 N1 167.87(10) . . ?
C10 As1 Cl1 97.42(9) . . ?
C10 As1 N1 83.99(12) . . ?
C10 As1 N2 83.97(12) . . ?
N2 P2 C40 117.24(16) . . ?
N2 P2 C50 113.10(15) . . ?
N2 P2 C15 100.45(14) . . ?
C50 P2 C40 107.75(15) . . ?
C50 P2 C15 112.71(16) . . ?
C15 P2 C40 105.25(15) . . ?
N1 P1 C20 114.44(15) . . ?
N1 P1 C30 115.00(16) . . ?
N1 P1 C11 101.07(14) . . ?
C30 P1 C20 107.59(16) . . ?
C30 P1 C11 110.56(15) . . ?
C11 P1 C20 107.85(14) . . ?
Cl2 Al1 Cl3 107.63(7) . . ?
Cl2 Al1 Cl5 107.46(8) . . ?
Cl2 Al1 Cl4 111.12(8) . . ?
Cl3 Al1 Cl5 110.39(8) . . ?
Cl3 Al1 Cl4 110.89(8) . . ?
Cl5 Al1 Cl4 109.28(8) . . ?
P1 N1 As1 117.64(14) . . ?
C60 N1 As1 112.5(2) . . ?
C60 N1 P1 125.2(2) . . ?
P2 N2 As1 118.50(15) . . ?
C70 N2 As1 111.1(2) . . ?
C70 N2 P2 127.3(2) . . ?
C15 C10 As1 120.5(2) . . ?
C11 C10 As1 120.9(2) . . ?
C11 C10 C15 118.6(3) . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
C11 C12 H12 119.9 . . ?
C41 C40 P2 117.2(3) . . ?
C45 C40 P2 123.0(3) . . ?
C45 C40 C41 119.8(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C22 C21 C20 120.4(3) . . ?
C20 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C20 119.8(4) . . ?
C51 C50 P2 122.6(3) . . ?
C51 C50 C55 119.4(3) . . ?
C55 C50 P2 117.8(3) . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C40 C41 H41 120.1 . . ?
C42 C41 C40 119.9(3) . . ?
C42 C41 H41 120.1 . . ?
C21 C20 P1 117.1(3) . . ?
C25 C20 P1 123.5(3) . . ?
C25 C20 C21 119.4(3) . . ?
C10 C15 P2 116.5(2) . . ?
C14 C15 P2 123.2(2) . . ?
C14 C15 C10 120.3(3) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C60 C65 C68 123.5(3) . . ?
C64 C65 C68 118.0(3) . . ?
C64 C65 C60 118.5(3) . . ?
C21 C22 H22 120.3 . . ?
C21 C22 C23 119.5(4) . . ?
C23 C22 H22 120.3 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.8(3) . . ?
C52 C51 H51 120.1 . . ?
C40 C45 H45 120.1 . . ?
C44 C45 C40 119.9(3) . . ?
C44 C45 H45 120.1 . . ?
C24 C23 C22 120.8(3) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0(4) . . ?
C43 C44 H44 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.1(3) . . ?
C43 C42 H42 119.9 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C60 N1 119.5(3) . . ?
C65 C60 C61 120.3(3) . . ?
C61 C60 N1 120.0(3) . . ?
C44 C43 C42 120.3(4) . . ?
C44 C43 H43 119.9 . . ?
C42 C43 H43 119.9 . . ?
C65 C64 H64 118.8 . . ?
C63 C64 C65 122.3(4) . . ?
C63 C64 H64 118.8 . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.7(3) . . ?
C53 C54 H54 120.1 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.2 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
C31 C30 P1 122.7(3) . . ?
C31 C30 C35 120.0(3) . . ?
C35 C30 P1 117.1(3) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C60 C61 C66 121.2(3) . . ?
C62 C61 C60 118.3(3) . . ?
C62 C61 C66 120.5(3) . . ?
C70 C75 C78 123.8(3) . . ?
C74 C75 C78 118.5(4) . . ?
C74 C75 C70 117.7(4) . . ?
C75 C70 N2 118.8(3) . . ?
C71 C70 N2 119.3(4) . . ?
C71 C70 C75 121.5(4) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C54 C53 H53 119.6 . . ?
C52 C53 C54 120.8(4) . . ?
C52 C53 H53 119.6 . . ?
C70 C71 C76 120.8(4) . . ?
C70 C71 C72 117.3(4) . . ?
C72 C71 C76 121.9(4) . . ?
C64 C63 C62 118.3(3) . . ?
C64 C63 C67 121.1(4) . . ?
C62 C63 C67 120.5(4) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122.0(4) . . ?
C63 C62 H62 119.0 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(4) . . ?
C33 C32 H32 119.7 . . ?
C75 C74 H74 118.9 . . ?
C73 C74 C75 122.2(5) . . ?
C73 C74 H74 118.9 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.2(4) . . ?
C73 C72 H72 118.9 . . ?
C74 C73 C77 121.1(6) . . ?
C72 C73 C74 118.9(4) . . ?
C72 C73 C77 120.0(5) . . ?
C30 C35 H35 120.2 . . ?
C34 C35 C30 119.6(4) . . ?
C34 C35 H35 120.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.1 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.4(4) . . ?
C33 C34 H34 119.8 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C10 C11 P1 116.3(2) . . ?
C12 C11 P1 122.9(2) . . ?
C12 C11 C10 120.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As1 N1 C60 C65 -67.1(4) . . . . ?
As1 N1 C60 C61 107.9(3) . . . . ?
As1 N2 C70 C75 66.8(4) . . . . ?
As1 N2 C70 C71 -106.5(3) . . . . ?
As1 C10 C15 P2 -1.5(4) . . . . ?
As1 C10 C15 C14 179.4(2) . . . . ?
As1 C10 C11 P1 0.6(3) . . . . ?
As1 C10 C11 C12 -179.3(2) . . . . ?
P2 N2 C70 C75 -92.9(4) . . . . ?
P2 N2 C70 C71 93.8(4) . . . . ?
P2 C40 C41 C42 -177.1(3) . . . . ?
P2 C40 C45 C44 178.5(3) . . . . ?
P2 C50 C51 C52 -175.2(3) . . . . ?
P2 C50 C55 C54 175.8(3) . . . . ?
P2 C15 C14 C13 -179.9(2) . . . . ?
P1 N1 C60 C65 87.9(4) . . . . ?
P1 N1 C60 C61 -97.1(3) . . . . ?
P1 C30 C35 C34 -177.5(4) . . . . ?
N1 P1 C20 C21 39.1(3) . . . . ?
N1 P1 C20 C25 -143.0(3) . . . . ?
N1 P1 C30 C31 -110.3(3) . . . . ?
N1 P1 C30 C35 66.2(4) . . . . ?
N1 P1 C11 C10 -2.2(3) . . . . ?
N1 P1 C11 C12 177.7(3) . . . . ?
N1 C60 C61 C66 6.7(5) . . . . ?
N1 C60 C61 C62 -172.2(3) . . . . ?
N2 P2 C40 C41 -59.7(3) . . . . ?
N2 P2 C40 C45 122.7(3) . . . . ?
N2 P2 C50 C51 111.4(3) . . . . ?
N2 P2 C50 C55 -63.4(3) . . . . ?
N2 P2 C15 C10 2.2(3) . . . . ?
N2 P2 C15 C14 -178.7(3) . . . . ?
N2 C70 C71 C76 -9.9(5) . . . . ?
N2 C70 C71 C72 169.8(3) . . . . ?
C10 C15 C14 C13 -0.9(5) . . . . ?
C12 C13 C14 C15 1.4(5) . . . . ?
C40 P2 N2 As1 111.27(18) . . . . ?
C40 P2 N2 C70 -90.3(3) . . . . ?
C40 P2 C50 C51 -117.3(3) . . . . ?
C40 P2 C50 C55 67.8(3) . . . . ?
C40 P2 C15 C10 -120.0(3) . . . . ?
C40 P2 C15 C14 59.1(3) . . . . ?
C40 C41 C42 C43 -0.9(6) . . . . ?
C40 C45 C44 C43 -2.3(6) . . . . ?
C21 C22 C23 C24 -0.5(5) . . . . ?
C25 C24 C23 C22 0.0(6) . . . . ?
C50 P2 N2 As1 -122.41(18) . . . . ?
C50 P2 N2 C70 36.0(4) . . . . ?
C50 P2 C40 C41 171.4(3) . . . . ?
C50 P2 C40 C45 -6.2(3) . . . . ?
C50 P2 C15 C10 122.8(3) . . . . ?
C50 P2 C15 C14 -58.1(3) . . . . ?
C50 C51 C52 C53 -0.1(7) . . . . ?
C50 C55 C54 C53 -0.7(6) . . . . ?
C13 C12 C11 P1 -179.3(2) . . . . ?
C13 C12 C11 C10 0.6(5) . . . . ?
C41 C40 C45 C44 1.0(5) . . . . ?
C41 C42 C43 C44 -0.5(6) . . . . ?
C20 P1 N1 As1 -112.70(17) . . . . ?
C20 P1 N1 C60 93.4(3) . . . . ?
C20 P1 C30 C31 120.8(3) . . . . ?
C20 P1 C30 C35 -62.6(4) . . . . ?
C20 P1 C11 C10 118.2(2) . . . . ?
C20 P1 C11 C12 -61.9(3) . . . . ?
C20 C21 C22 C23 0.2(5) . . . . ?
C20 C25 C24 C23 0.9(5) . . . . ?
C15 P2 N2 As1 -2.0(2) . . . . ?
C15 P2 N2 C70 156.4(3) . . . . ?
C15 P2 C40 C41 50.9(3) . . . . ?
C15 P2 C40 C45 -126.7(3) . . . . ?
C15 P2 C50 C51 -1.7(4) . . . . ?
C15 P2 C50 C55 -176.5(3) . . . . ?
C15 C10 C11 P1 179.8(2) . . . . ?
C15 C10 C11 C12 -0.1(5) . . . . ?
C24 C25 C20 P1 -179.0(3) . . . . ?
C24 C25 C20 C21 -1.2(5) . . . . ?
C65 C60 C61 C66 -178.3(3) . . . . ?
C65 C60 C61 C62 2.8(5) . . . . ?
C65 C64 C63 C62 3.0(7) . . . . ?
C65 C64 C63 C67 -173.8(4) . . . . ?
C22 C21 C20 P1 178.6(3) . . . . ?
C22 C21 C20 C25 0.6(5) . . . . ?
C51 C50 C55 C54 0.8(5) . . . . ?
C51 C52 C53 C54 0.2(7) . . . . ?
C45 C40 C41 C42 0.6(5) . . . . ?
C45 C44 C43 C42 2.1(6) . . . . ?
C55 C50 C51 C52 -0.5(6) . . . . ?
C55 C54 C53 C52 0.2(7) . . . . ?
C68 C65 C60 N1 -8.2(5) . . . . ?
C68 C65 C60 C61 176.8(4) . . . . ?
C68 C65 C64 C63 -179.7(4) . . . . ?
C60 C65 C64 C63 0.5(6) . . . . ?
C60 C61 C62 C63 0.8(6) . . . . ?
C64 C65 C60 N1 171.5(3) . . . . ?
C64 C65 C60 C61 -3.5(5) . . . . ?
C64 C63 C62 C61 -3.7(6) . . . . ?
C31 C30 C35 C34 -0.9(7) . . . . ?
C31 C32 C33 C34 0.5(9) . . . . ?
C66 C61 C62 C63 -178.0(4) . . . . ?
C30 P1 N1 As1 121.97(17) . . . . ?
C30 P1 N1 C60 -31.9(3) . . . . ?
C30 P1 C20 C21 168.2(3) . . . . ?
C30 P1 C20 C25 -13.9(3) . . . . ?
C30 P1 C11 C10 -124.5(3) . . . . ?
C30 P1 C11 C12 55.4(3) . . . . ?
C30 C31 C32 C33 -0.8(7) . . . . ?
C30 C35 C34 C33 0.5(8) . . . . ?
C78 C75 C70 N2 12.4(5) . . . . ?
C78 C75 C70 C71 -174.5(4) . . . . ?
C78 C75 C74 C73 177.8(4) . . . . ?
C75 C70 C71 C76 176.9(3) . . . . ?
C75 C70 C71 C72 -3.3(5) . . . . ?
C75 C74 C73 C72 -3.0(7) . . . . ?
C75 C74 C73 C77 176.2(4) . . . . ?
C70 C75 C74 C73 -0.9(6) . . . . ?
C70 C71 C72 C73 -0.7(6) . . . . ?
C71 C72 C73 C74 3.9(7) . . . . ?
C71 C72 C73 C77 -175.4(4) . . . . ?
C32 C31 C30 P1 177.4(4) . . . . ?
C32 C31 C30 C35 1.0(6) . . . . ?
C32 C33 C34 C35 -0.3(9) . . . . ?
C74 C75 C70 N2 -169.0(3) . . . . ?
C74 C75 C70 C71 4.1(5) . . . . ?
C76 C71 C72 C73 179.0(4) . . . . ?
C67 C63 C62 C61 173.2(4) . . . . ?
C11 P1 N1 As1 2.89(19) . . . . ?
C11 P1 N1 C60 -151.0(3) . . . . ?
C11 P1 C20 C21 -72.5(3) . . . . ?
C11 P1 C20 C25 105.4(3) . . . . ?
C11 P1 C30 C31 3.3(4) . . . . ?
C11 P1 C30 C35 179.8(3) . . . . ?
C11 C10 C15 P2 179.3(2) . . . . ?
C11 C10 C15 C14 0.2(5) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 228 electrons were 
found in a volume of 858Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C6H14] per Asymmetric Unit 
which account for 200 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 16.4 7.6 ?
2 0.000 0.500 0.500 16.4 7.6 ?
3 0.500 0.000 0.500 412.7 105.6 '2 hexane'
4 0.500 0.500 0.000 412.7 105.6 '2 hexane'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_siumbelia230522_0m
_database_code_depnum_ccdc_archive 'CCDC 2446712'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 Cl2 N2 P2 Sb, C3 H6 O'
_chemical_formula_sum            'C51 H51 Cl2 N2 O P2 Sb'
_chemical_formula_weight         962.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   10.682(4)
_cell_length_b                   18.781(9)
_cell_length_c                   22.801(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.795(18)
_cell_angle_gamma                90
_cell_volume                     4574(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    107.00
_cell_measurement_theta_max      35.58
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.937
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.7470
_exptl_absorpt_correction_T_min  0.6574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8801.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            131308
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.717
_diffrn_reflns_theta_min         2.595
_diffrn_ambient_temperature      107.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17645
_reflns_number_total             21115
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.640
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         21115
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0203P)²+4.4804P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0817
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C64(H64), C13(H13), C14(H14), C42(H42), C45(H45), C51(H51), C41(H41),
 C32(H32), C74(H74), C25(H25), C31(H31), C35(H35), C62(H62), C33(H33), C12(H12),
  C44(H44), C34(H34), C43(H43), C24(H24), C52(H52), C72(H72), C54(H54),
 C55(H55), C23(H23), C53(H53), C22(H22), C21(H21)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C78(H78A,H78B,H78C), C68(H68A,H68B,H68C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C), C67(H67A,H67B,H67C), C2(H2A,H2B,H2C), C3(H3A,H3B,
 H3C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.18534(2) 0.31850(2) 0.69038(2) 0.00968(2) Uani 1 1 d . . . . .
Cl1 Cl 0.32859(4) 0.26160(2) 0.77100(2) 0.01668(7) Uani 1 1 d . . . . .
Cl2 Cl 0.11276(4) 0.41241(2) 0.60740(2) 0.01843(7) Uani 1 1 d . . . . .
P2 P 0.43655(4) 0.30558(2) 0.60457(2) 0.01097(7) Uani 1 1 d . . . . .
P1 P 0.19569(4) 0.46815(2) 0.76795(2) 0.01082(7) Uani 1 1 d . . . . .
O1 O 0.16815(18) 0.67871(8) 0.54508(7) 0.0367(4) Uani 1 1 d . . . . .
N1 N 0.11823(12) 0.39542(7) 0.76097(6) 0.0115(2) Uani 1 1 d . . . . .
N2 N 0.32012(12) 0.26014(7) 0.62717(6) 0.0116(2) Uani 1 1 d . . . . .
C11 C 0.32720(14) 0.45634(8) 0.72045(7) 0.0119(2) Uani 1 1 d . . . . .
C64 C -0.22547(17) 0.37532(11) 0.78815(9) 0.0244(4) Uani 1 1 d . . . . .
H64 H -0.302951 0.387483 0.769816 0.029 Uiso 1 1 calc R U . . .
C13 C 0.52189(15) 0.49697(9) 0.67998(8) 0.0174(3) Uani 1 1 d . . . . .
H13 H 0.586778 0.531464 0.678181 0.021 Uiso 1 1 calc R U . . .
C14 C 0.52704(15) 0.43617(9) 0.64533(8) 0.0162(3) Uani 1 1 d . . . . .
H14 H 0.595429 0.429059 0.619794 0.019 Uiso 1 1 calc R U . . .
C42 C 0.80035(17) 0.24134(10) 0.58473(10) 0.0255(4) Uani 1 1 d . . . . .
H42 H 0.857875 0.234319 0.553859 0.031 Uiso 1 1 calc R U . . .
C60 C 0.00064(14) 0.37988(8) 0.78935(7) 0.0132(3) Uani 1 1 d . . . . .
C45 C 0.63276(16) 0.26130(10) 0.67530(8) 0.0200(3) Uani 1 1 d . . . . .
H45 H 0.575700 0.268380 0.706352 0.024 Uiso 1 1 calc R U . . .
C10 C 0.33207(14) 0.39497(8) 0.68621(7) 0.0109(2) Uani 1 1 d . . . . .
C50 C 0.42237(14) 0.32501(8) 0.52740(7) 0.0137(3) Uani 1 1 d . . . . .
C51 C 0.42532(15) 0.26751(9) 0.48814(7) 0.0158(3) Uani 1 1 d . . . . .
H51 H 0.448109 0.221477 0.501866 0.019 Uiso 1 1 calc R U . . .
C40 C 0.59363(14) 0.27249(8) 0.61710(7) 0.0148(3) Uani 1 1 d . . . . .
C41 C 0.67836(15) 0.26309(9) 0.57183(8) 0.0186(3) Uani 1 1 d . . . . .
H41 H 0.653037 0.271471 0.532324 0.022 Uiso 1 1 calc R U . . .
C32 C -0.07015(17) 0.62240(9) 0.76249(8) 0.0199(3) Uani 1 1 d . . . . .
H32 H -0.144041 0.633525 0.783308 0.024 Uiso 1 1 calc R U . . .
C61 C 0.00096(16) 0.34360(9) 0.84350(8) 0.0167(3) Uani 1 1 d . . . . .
C74 C 0.12327(16) 0.12265(9) 0.55202(8) 0.0177(3) Uani 1 1 d . . . . .
H74 H 0.054222 0.120687 0.525359 0.021 Uiso 1 1 calc R U . . .
C25 C 0.22912(17) 0.54469(9) 0.87340(8) 0.0191(3) Uani 1 1 d . . . . .
H25 H 0.172759 0.579099 0.857688 0.023 Uiso 1 1 calc R U . . .
C31 C 0.00134(16) 0.56383(9) 0.77857(8) 0.0175(3) Uani 1 1 d . . . . .
H31 H -0.023327 0.535055 0.810669 0.021 Uiso 1 1 calc R U . . .
C35 C 0.14495(16) 0.58913(8) 0.70021(7) 0.0161(3) Uani 1 1 d . . . . .
H35 H 0.217210 0.577463 0.678376 0.019 Uiso 1 1 calc R U . . .
C66 C 0.11818(19) 0.32579(11) 0.87750(8) 0.0237(4) Uani 1 1 d . . . . .
H66A H 0.137520 0.364401 0.905077 0.036 Uiso 1 1 calc R U . . .
H66B H 0.187755 0.319931 0.850351 0.036 Uiso 1 1 calc R U . . .
H66C H 0.105779 0.281402 0.899257 0.036 Uiso 1 1 calc R U . . .
C78 C 0.11955(15) 0.25376(8) 0.53759(7) 0.0157(3) Uani 1 1 d . . . . .
H78A H 0.063698 0.239428 0.505237 0.024 Uiso 1 1 calc R U . . .
H78B H 0.186561 0.283953 0.522418 0.024 Uiso 1 1 calc R U . . .
H78C H 0.071832 0.280393 0.566716 0.024 Uiso 1 1 calc R U . . .
C68 C -0.12481(17) 0.43118(11) 0.70220(8) 0.0237(4) Uani 1 1 d . . . . .
H68A H -0.144518 0.395372 0.672200 0.036 Uiso 1 1 calc R U . . .
H68B H -0.045248 0.454328 0.692981 0.036 Uiso 1 1 calc R U . . .
H68C H -0.191571 0.466939 0.702966 0.036 Uiso 1 1 calc R U . . .
C62 C -0.11323(18) 0.32319(9) 0.86748(9) 0.0219(3) Uani 1 1 d . . . . .
H62 H -0.112910 0.298112 0.903668 0.026 Uiso 1 1 calc R U . . .
C33 C -0.03351(18) 0.66481(9) 0.71585(8) 0.0209(3) Uani 1 1 d . . . . .
H33 H -0.082035 0.705238 0.705016 0.025 Uiso 1 1 calc R U . . .
C12 C 0.42155(15) 0.50722(9) 0.71729(7) 0.0156(3) Uani 1 1 d . . . . .
H12 H 0.417430 0.549016 0.740648 0.019 Uiso 1 1 calc R U . . .
C15 C 0.43165(14) 0.38561(8) 0.64811(7) 0.0113(2) Uani 1 1 d . . . . .
C44 C 0.75444(17) 0.23995(10) 0.68767(9) 0.0232(4) Uani 1 1 d . . . . .
H44 H 0.780646 0.232161 0.727139 0.028 Uiso 1 1 calc R U . . .
C30 C 0.11007(15) 0.54683(8) 0.74765(7) 0.0135(3) Uani 1 1 d . . . . .
C73 C 0.16872(18) 0.05957(9) 0.57600(8) 0.0195(3) Uani 1 1 d . . . . .
C65 C -0.11419(15) 0.39575(9) 0.76115(8) 0.0175(3) Uani 1 1 d . . . . .
C34 C 0.07353(18) 0.64832(9) 0.68511(8) 0.0190(3) Uani 1 1 d . . . . .
H34 H 0.098328 0.677730 0.653422 0.023 Uiso 1 1 calc R U . . .
C63 C -0.22697(18) 0.33829(10) 0.84024(10) 0.0258(4) Uani 1 1 d . . . . .
C43 C 0.83820(17) 0.22992(10) 0.64221(10) 0.0250(4) Uani 1 1 d . . . . .
H43 H 0.921587 0.215187 0.650672 0.030 Uiso 1 1 calc R U . . .
C24 C 0.2784(2) 0.55334(11) 0.92971(8) 0.0255(4) Uani 1 1 d . . . . .
H24 H 0.255848 0.593772 0.952258 0.031 Uiso 1 1 calc R U . . .
C52 C 0.39510(17) 0.27762(10) 0.42938(8) 0.0197(3) Uani 1 1 d . . . . .
H52 H 0.397161 0.238555 0.402938 0.024 Uiso 1 1 calc R U . . .
C75 C 0.17551(15) 0.18874(8) 0.56575(7) 0.0134(3) Uani 1 1 d . . . . .
C20 C 0.26208(15) 0.48582(9) 0.84003(7) 0.0150(3) Uani 1 1 d . . . . .
C72 C 0.27186(17) 0.06389(9) 0.61340(8) 0.0188(3) Uani 1 1 d . . . . .
H72 H 0.305848 0.021106 0.629134 0.023 Uiso 1 1 calc R U . . .
C54 C 0.3592(2) 0.40153(11) 0.44766(8) 0.0294(4) Uani 1 1 d . . . . .
H54 H 0.336729 0.447453 0.433573 0.035 Uiso 1 1 calc R U . . .
C77 C 0.1074(2) -0.01097(10) 0.56309(10) 0.0307(4) Uani 1 1 d . . . . .
H77A H 0.111142 -0.020753 0.520937 0.046 Uiso 1 1 calc R U . . .
H77B H 0.019775 -0.009401 0.575176 0.046 Uiso 1 1 calc R U . . .
H77C H 0.151409 -0.048689 0.584766 0.046 Uiso 1 1 calc R U . . .
C55 C 0.38917(19) 0.39208(9) 0.50685(8) 0.0214(3) Uani 1 1 d . . . . .
H55 H 0.386886 0.431399 0.533024 0.026 Uiso 1 1 calc R U . . .
C76 C 0.43734(19) 0.12656(10) 0.67102(9) 0.0245(4) Uani 1 1 d . . . . .
H76A H 0.438236 0.080877 0.691796 0.037 Uiso 1 1 calc R U . . .
H76B H 0.429832 0.165444 0.699409 0.037 Uiso 1 1 calc R U . . .
H76C H 0.515285 0.132030 0.649307 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3601(2) 0.50347(12) 0.95305(9) 0.0298(4) Uani 1 1 d . . . . .
H23 H 0.390975 0.508622 0.992089 0.036 Uiso 1 1 calc R U . . .
C1 C 0.1278(2) 0.62050(10) 0.53142(9) 0.0279(4) Uani 1 1 d . . . . .
C53 C 0.3620(2) 0.34451(11) 0.40931(8) 0.0264(4) Uani 1 1 d . . . . .
H53 H 0.341089 0.351360 0.369076 0.032 Uiso 1 1 calc R U . . .
C67 C -0.3479(2) 0.31356(15) 0.86738(13) 0.0436(6) Uani 1 1 d . . . . .
H67A H -0.372935 0.347362 0.897800 0.065 Uiso 1 1 calc R U . . .
H67B H -0.335588 0.266394 0.884910 0.065 Uiso 1 1 calc R U . . .
H67C H -0.413583 0.310926 0.837014 0.065 Uiso 1 1 calc R U . . .
C71 C 0.32795(16) 0.12857(8) 0.62891(7) 0.0156(3) Uani 1 1 d . . . . .
C22 C 0.3969(2) 0.44586(12) 0.91934(9) 0.0313(5) Uani 1 1 d . . . . .
H22 H 0.455000 0.412314 0.934916 0.038 Uiso 1 1 calc R U . . .
C2 C -0.0018(2) 0.59683(12) 0.54563(9) 0.0303(4) Uani 1 1 d . . . . .
H2A H -0.044663 0.634663 0.567103 0.045 Uiso 1 1 calc R U . . .
H2B H 0.002317 0.553805 0.569903 0.045 Uiso 1 1 calc R U . . .
H2C H -0.048094 0.586485 0.509211 0.045 Uiso 1 1 calc R U . . .
C3 C 0.2043(3) 0.56848(13) 0.49758(13) 0.0466(7) Uani 1 1 d . . . . .
H3A H 0.203313 0.522143 0.517339 0.070 Uiso 1 1 calc R U . . .
H3B H 0.290731 0.585695 0.495346 0.070 Uiso 1 1 calc R U . . .
H3C H 0.169105 0.563492 0.457877 0.070 Uiso 1 1 calc R U . . .
C70 C 0.27767(14) 0.19217(8) 0.60574(7) 0.0118(2) Uani 1 1 d . . . . .
C21 C 0.34887(18) 0.43709(11) 0.86286(9) 0.0242(4) Uani 1 1 d . . . . .
H21 H 0.375073 0.397916 0.839703 0.029 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 Cl1 2.6048(9) . ?
Sb1 Cl2 2.6928(9) . ?
Sb1 N1 2.2856(14) . ?
Sb1 N2 2.3256(14) . ?
Sb1 C10 2.1289(16) . ?
P2 N2 1.5995(14) . ?
P2 C50 1.8013(18) . ?
P2 C40 1.8084(17) . ?
P2 C15 1.8025(17) . ?
P1 N1 1.6036(15) . ?
P1 C11 1.7994(17) . ?
P1 C30 1.7951(17) . ?
P1 C20 1.8116(18) . ?
O1 C1 1.214(3) . ?
N1 C60 1.451(2) . ?
N2 C70 1.438(2) . ?
C11 C10 1.394(2) . ?
C11 C12 1.391(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.400(2) . ?
C64 C63 1.377(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.390(2) . ?
C13 C12 1.391(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(2) . ?
C42 H42 0.9500 . ?
C42 C41 1.393(2) . ?
C42 C43 1.383(3) . ?
C60 C61 1.410(2) . ?
C60 C65 1.409(2) . ?
C45 H45 0.9500 . ?
C45 C40 1.402(3) . ?
C45 C44 1.386(3) . ?
C10 C15 1.394(2) . ?
C50 C51 1.403(2) . ?
C50 C55 1.388(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C40 C41 1.394(2) . ?
C41 H41 0.9500 . ?
C32 H32 0.9500 . ?
C32 C31 1.385(2) . ?
C32 C33 1.389(3) . ?
C61 C66 1.501(3) . ?
C61 C62 1.397(2) . ?
C74 H74 0.9500 . ?
C74 C73 1.389(3) . ?
C74 C75 1.395(2) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(3) . ?
C25 C20 1.390(2) . ?
C31 H31 0.9500 . ?
C31 C30 1.404(2) . ?
C35 H35 0.9500 . ?
C35 C30 1.397(2) . ?
C35 C34 1.389(2) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.500(2) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C65 1.503(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.386(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C12 H12 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.392(3) . ?
C73 C72 1.386(3) . ?
C73 C77 1.505(3) . ?
C34 H34 0.9500 . ?
C63 C67 1.513(3) . ?
C43 H43 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.381(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(3) . ?
C75 C70 1.414(2) . ?
C20 C21 1.398(3) . ?
C72 H72 0.9500 . ?
C72 C71 1.398(2) . ?
C54 H54 0.9500 . ?
C54 C55 1.394(3) . ?
C54 C53 1.383(3) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C55 H55 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.503(3) . ?
C23 H23 0.9500 . ?
C23 C22 1.387(3) . ?
C1 C2 1.494(3) . ?
C1 C3 1.495(3) . ?
C53 H53 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C71 C70 1.409(2) . ?
C22 H22 0.9500 . ?
C22 C21 1.389(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C21 H21 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
Cl1 Sb1 Cl2 157.697(15) . . ?
N1 Sb1 Cl1 87.09(5) . . ?
N1 Sb1 Cl2 89.47(5) . . ?
N1 Sb1 N2 159.59(5) . . ?
N2 Sb1 Cl1 83.19(5) . . ?
N2 Sb1 Cl2 92.75(5) . . ?
C10 Sb1 Cl1 83.26(5) . . ?
C10 Sb1 Cl2 74.44(5) . . ?
C10 Sb1 N1 80.99(6) . . ?
C10 Sb1 N2 80.08(6) . . ?
N2 P2 C50 111.56(7) . . ?
N2 P2 C40 119.33(8) . . ?
N2 P2 C15 103.82(7) . . ?
C50 P2 C40 106.81(8) . . ?
C50 P2 C15 111.49(8) . . ?
C15 P2 C40 103.50(8) . . ?
N1 P1 C11 103.97(7) . . ?
N1 P1 C30 114.53(8) . . ?
N1 P1 C20 116.17(7) . . ?
C11 P1 C20 105.63(8) . . ?
C30 P1 C11 110.21(7) . . ?
C30 P1 C20 105.94(8) . . ?
P1 N1 Sb1 116.22(7) . . ?
C60 N1 Sb1 117.96(9) . . ?
C60 N1 P1 125.17(10) . . ?
P2 N2 Sb1 116.04(7) . . ?
C70 N2 Sb1 115.71(9) . . ?
C70 N2 P2 127.39(11) . . ?
C10 C11 P1 118.33(11) . . ?
C12 C11 P1 121.25(12) . . ?
C12 C11 C10 120.42(14) . . ?
C65 C64 H64 118.7 . . ?
C63 C64 H64 118.7 . . ?
C63 C64 C65 122.55(18) . . ?
C14 C13 H13 120.1 . . ?
C14 C13 C12 119.87(15) . . ?
C12 C13 H13 120.1 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 119.91(15) . . ?
C15 C14 H14 120.0 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 H42 119.8 . . ?
C43 C42 C41 120.40(18) . . ?
C61 C60 N1 119.75(14) . . ?
C65 C60 N1 120.51(15) . . ?
C65 C60 C61 119.55(15) . . ?
C40 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C40 120.19(17) . . ?
C11 C10 Sb1 119.98(11) . . ?
C11 C10 C15 119.22(14) . . ?
C15 C10 Sb1 120.77(11) . . ?
C51 C50 P2 117.71(12) . . ?
C55 C50 P2 122.09(12) . . ?
C55 C50 C51 119.38(16) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.26(16) . . ?
C52 C51 H51 119.9 . . ?
C45 C40 P2 117.71(13) . . ?
C41 C40 P2 122.50(14) . . ?
C41 C40 C45 119.61(16) . . ?
C42 C41 C40 119.73(18) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.84(16) . . ?
C33 C32 H32 120.1 . . ?
C60 C61 C66 123.48(15) . . ?
C62 C61 C60 118.92(17) . . ?
C62 C61 C66 117.60(16) . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.27(16) . . ?
C75 C74 H74 118.9 . . ?
C24 C25 H25 119.9 . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.18(17) . . ?
C32 C31 H31 119.9 . . ?
C32 C31 C30 120.30(16) . . ?
C30 C31 H31 119.9 . . ?
C30 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C30 119.72(16) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
C61 C62 H62 118.9 . . ?
C63 C62 C61 122.22(18) . . ?
C63 C62 H62 118.9 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.17(16) . . ?
C34 C33 H33 119.9 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.11(15) . . ?
C13 C12 H12 119.9 . . ?
C14 C15 P2 121.05(12) . . ?
C10 C15 P2 118.46(11) . . ?
C10 C15 C14 120.46(14) . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 119.90(19) . . ?
C43 C44 H44 120.0 . . ?
C31 C30 P1 118.68(12) . . ?
C35 C30 P1 121.83(12) . . ?
C35 C30 C31 119.40(15) . . ?
C74 C73 C77 121.65(17) . . ?
C72 C73 C74 117.56(15) . . ?
C72 C73 C77 120.78(17) . . ?
C64 C65 C60 118.73(17) . . ?
C64 C65 C68 117.43(16) . . ?
C60 C65 C68 123.80(15) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 C35 120.54(16) . . ?
C33 C34 H34 119.7 . . ?
C64 C63 C62 117.98(16) . . ?
C64 C63 C67 121.9(2) . . ?
C62 C63 C67 120.1(2) . . ?
C42 C43 C44 120.16(17) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C25 C24 H24 119.8 . . ?
C23 C24 C25 120.37(18) . . ?
C23 C24 H24 119.8 . . ?
C51 C52 H52 120.0 . . ?
C53 C52 C51 119.97(16) . . ?
C53 C52 H52 120.0 . . ?
C74 C75 C78 118.20(15) . . ?
C74 C75 C70 119.22(15) . . ?
C70 C75 C78 122.57(14) . . ?
C25 C20 P1 122.91(13) . . ?
C25 C20 C21 119.24(16) . . ?
C21 C20 P1 117.84(13) . . ?
C73 C72 H72 118.6 . . ?
C73 C72 C71 122.73(16) . . ?
C71 C72 H72 118.6 . . ?
C55 C54 H54 119.8 . . ?
C53 C54 H54 119.8 . . ?
C53 C54 C55 120.45(18) . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C50 C55 C54 119.77(17) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.84(19) . . ?
C22 C23 H23 120.1 . . ?
O1 C1 C2 122.6(2) . . ?
O1 C1 C3 121.7(2) . . ?
C2 C1 C3 115.6(2) . . ?
C52 C53 C54 120.16(18) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C72 C71 C76 117.81(15) . . ?
C72 C71 C70 118.81(16) . . ?
C70 C71 C76 123.35(15) . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.15(19) . . ?
C21 C22 H22 119.9 . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C75 C70 N2 119.77(13) . . ?
C71 C70 N2 120.55(14) . . ?
C71 C70 C75 119.33(14) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.12(17) . . ?
C22 C21 H21 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C60 C61 96.11(15) . . . . ?
Sb1 N1 C60 C65 -78.93(16) . . . . ?
Sb1 N2 C70 C75 69.55(16) . . . . ?
Sb1 N2 C70 C71 -103.61(14) . . . . ?
Sb1 C10 C15 P2 -2.42(17) . . . . ?
Sb1 C10 C15 C14 179.58(12) . . . . ?
P2 N2 C70 C75 -99.33(16) . . . . ?
P2 N2 C70 C71 87.51(18) . . . . ?
P2 C50 C51 C52 169.71(13) . . . . ?
P2 C50 C55 C54 -169.35(16) . . . . ?
P2 C40 C41 C42 176.28(14) . . . . ?
P1 N1 C60 C61 -93.54(17) . . . . ?
P1 N1 C60 C65 91.41(17) . . . . ?
P1 C11 C10 Sb1 0.53(17) . . . . ?
P1 C11 C10 C15 178.51(11) . . . . ?
P1 C11 C12 C13 -179.66(13) . . . . ?
P1 C20 C21 C22 -176.11(17) . . . . ?
N1 P1 C11 C10 4.61(14) . . . . ?
N1 P1 C11 C12 -175.97(13) . . . . ?
N1 P1 C30 C31 61.16(15) . . . . ?
N1 P1 C30 C35 -115.39(14) . . . . ?
N1 P1 C20 C25 -118.35(15) . . . . ?
N1 P1 C20 C21 60.74(17) . . . . ?
N1 C60 C61 C66 6.3(2) . . . . ?
N1 C60 C61 C62 -174.05(14) . . . . ?
N1 C60 C65 C64 175.50(15) . . . . ?
N1 C60 C65 C68 -2.1(2) . . . . ?
N2 P2 C50 C51 -64.73(14) . . . . ?
N2 P2 C50 C55 104.81(15) . . . . ?
N2 P2 C40 C45 -59.68(16) . . . . ?
N2 P2 C40 C41 125.19(14) . . . . ?
N2 P2 C15 C14 173.41(13) . . . . ?
N2 P2 C15 C10 -4.59(14) . . . . ?
C11 P1 N1 Sb1 -7.32(9) . . . . ?
C11 P1 N1 C60 -177.82(13) . . . . ?
C11 P1 C30 C31 177.96(13) . . . . ?
C11 P1 C30 C35 1.41(16) . . . . ?
C11 P1 C20 C25 127.01(15) . . . . ?
C11 P1 C20 C21 -53.90(16) . . . . ?
C11 C10 C15 P2 179.62(12) . . . . ?
C11 C10 C15 C14 1.6(2) . . . . ?
C13 C14 C15 P2 -179.10(13) . . . . ?
C13 C14 C15 C10 -1.1(2) . . . . ?
C14 C13 C12 C11 0.7(3) . . . . ?
C60 C61 C62 C63 -0.9(3) . . . . ?
C45 C40 C41 C42 1.2(3) . . . . ?
C45 C44 C43 C42 0.1(3) . . . . ?
C10 C11 C12 C13 -0.3(2) . . . . ?
C50 P2 N2 Sb1 -111.35(8) . . . . ?
C50 P2 N2 C70 57.50(15) . . . . ?
C50 P2 C40 C45 172.73(13) . . . . ?
C50 P2 C40 C41 -2.40(16) . . . . ?
C50 P2 C15 C14 -66.36(15) . . . . ?
C50 P2 C15 C10 115.65(13) . . . . ?
C50 C51 C52 C53 0.0(3) . . . . ?
C51 C50 C55 C54 0.0(3) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C40 P2 N2 Sb1 123.30(8) . . . . ?
C40 P2 N2 C70 -67.85(16) . . . . ?
C40 P2 C50 C51 67.30(14) . . . . ?
C40 P2 C50 C55 -123.16(15) . . . . ?
C40 P2 C15 C14 48.11(15) . . . . ?
C40 P2 C15 C10 -129.88(13) . . . . ?
C40 C45 C44 C43 0.3(3) . . . . ?
C41 C42 C43 C44 0.1(3) . . . . ?
C32 C31 C30 P1 -177.18(14) . . . . ?
C32 C31 C30 C35 -0.5(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C61 C60 C65 C64 0.4(2) . . . . ?
C61 C60 C65 C68 -177.14(16) . . . . ?
C61 C62 C63 C64 -0.7(3) . . . . ?
C61 C62 C63 C67 178.65(19) . . . . ?
C74 C73 C72 C71 2.1(3) . . . . ?
C74 C75 C70 N2 -170.52(14) . . . . ?
C74 C75 C70 C71 2.7(2) . . . . ?
C25 C24 C23 C22 2.5(3) . . . . ?
C25 C20 C21 C22 3.0(3) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
C66 C61 C62 C63 178.70(17) . . . . ?
C78 C75 C70 N2 8.9(2) . . . . ?
C78 C75 C70 C71 -177.87(14) . . . . ?
C33 C32 C31 C30 -0.5(3) . . . . ?
C12 C11 C10 Sb1 -178.89(12) . . . . ?
C12 C11 C10 C15 -0.9(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C15 P2 N2 Sb1 8.84(9) . . . . ?
C15 P2 N2 C70 177.69(13) . . . . ?
C15 P2 C50 C51 179.70(12) . . . . ?
C15 P2 C50 C55 -10.76(17) . . . . ?
C15 P2 C40 C45 54.95(15) . . . . ?
C15 P2 C40 C41 -120.18(14) . . . . ?
C44 C45 C40 P2 -176.27(14) . . . . ?
C44 C45 C40 C41 -1.0(3) . . . . ?
C30 P1 N1 Sb1 113.01(8) . . . . ?
C30 P1 N1 C60 -57.49(15) . . . . ?
C30 P1 C11 C10 -118.59(13) . . . . ?
C30 P1 C11 C12 60.83(16) . . . . ?
C30 P1 C20 C25 10.07(16) . . . . ?
C30 P1 C20 C21 -170.84(14) . . . . ?
C30 C35 C34 C33 -1.5(3) . . . . ?
C73 C74 C75 C78 -179.92(16) . . . . ?
C73 C74 C75 C70 -0.5(2) . . . . ?
C73 C72 C71 C76 178.49(17) . . . . ?
C73 C72 C71 C70 0.1(3) . . . . ?
C65 C64 C63 C62 2.3(3) . . . . ?
C65 C64 C63 C67 -177.05(19) . . . . ?
C65 C60 C61 C66 -178.58(16) . . . . ?
C65 C60 C61 C62 1.0(2) . . . . ?
C34 C35 C30 P1 178.05(13) . . . . ?
C34 C35 C30 C31 1.5(2) . . . . ?
C63 C64 C65 C60 -2.2(3) . . . . ?
C63 C64 C65 C68 175.58(18) . . . . ?
C43 C42 C41 C40 -0.8(3) . . . . ?
C24 C25 C20 P1 176.60(15) . . . . ?
C24 C25 C20 C21 -2.5(3) . . . . ?
C24 C23 C22 C21 -1.9(4) . . . . ?
C75 C74 C73 C72 -1.9(3) . . . . ?
C75 C74 C73 C77 176.93(18) . . . . ?
C20 P1 N1 Sb1 -122.89(8) . . . . ?
C20 P1 N1 C60 66.61(15) . . . . ?
C20 P1 C11 C10 127.39(13) . . . . ?
C20 P1 C11 C12 -53.19(15) . . . . ?
C20 P1 C30 C31 -68.22(15) . . . . ?
C20 P1 C30 C35 115.23(15) . . . . ?
C20 C25 C24 C23 -0.3(3) . . . . ?
C72 C71 C70 N2 170.65(14) . . . . ?
C72 C71 C70 C75 -2.5(2) . . . . ?
C77 C73 C72 C71 -176.75(18) . . . . ?
C55 C50 C51 C52 -0.1(2) . . . . ?
C55 C54 C53 C52 -0.3(3) . . . . ?
C76 C71 C70 N2 -7.6(2) . . . . ?
C76 C71 C70 C75 179.18(16) . . . . ?
C23 C22 C21 C20 -0.8(3) . . . . ?
C53 C54 C55 C50 0.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_meyerf241021
_database_code_depnum_ccdc_archive 'CCDC 2446719'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-10-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 N2 P2 Sb Se, C4 H8 O'
_chemical_formula_sum            'C52 H53 N2 O P2 Sb Se'
_chemical_formula_weight         984.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.0961(3)
_cell_length_b                   18.1134(4)
_cell_length_c                   22.9780(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.2820(10)
_cell_angle_gamma                90
_cell_volume                     4529.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3771
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.52
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5352
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1391 before and 0.0546 after correction.
The Ratio of minimum to maximum transmission is 0.7177.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2008
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0483
_diffrn_reflns_av_unetI/netI     0.0227
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            127829
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.519
_diffrn_reflns_theta_min         2.232
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10739
_reflns_number_total             11479
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         11479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0208
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0208P)²+3.1094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0517
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C55(H55), C61(H61), C25(H25), C72(H72), C21(H21), C24(H24), C82(H82),
 C51(H51), C62(H62), C13(H13), C65(H65), C31(H31), C23(H23), C22(H22), C54(H54),
  C35(H35), C12(H12), C63(H63), C74(H74), C14(H14), C64(H64), C84(H84),
 C53(H53), C52(H52), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C86(H86A,H86B,H86C), C88(H88A,H88B,H88C), C78(H78A,H78B,
 H78C), C77(H77A,H77B,H77C), C87(H87A,H87B,H87C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.48997(2) 0.35363(2) 0.27561(2) 0.01308(3) Uani 1 1 d . . . . .
Se1 Se 0.57498(2) 0.29773(2) 0.19445(2) 0.01709(4) Uani 1 1 d . . . . .
P2 P 0.44838(3) 0.52466(2) 0.21683(2) 0.01310(6) Uani 1 1 d . . . . .
P1 P 0.76223(3) 0.35273(2) 0.37547(2) 0.01378(6) Uani 1 1 d . . . . .
O1 O 1.18858(12) 0.28393(7) 0.51186(5) 0.0317(3) Uani 1 1 d . . . . .
N1 N 0.63943(10) 0.30685(6) 0.35618(5) 0.0152(2) Uani 1 1 d . . . . .
N2 N 0.38186(10) 0.44703(6) 0.22022(5) 0.0151(2) Uani 1 1 d . . . . .
C20 C 0.89942(12) 0.31962(8) 0.35281(6) 0.0163(2) Uani 1 1 d . . . . .
C30 C 0.80654(13) 0.36799(8) 0.45439(6) 0.0178(3) Uani 1 1 d . . . . .
C55 C 0.44555(13) 0.61936(8) 0.11943(6) 0.0195(3) Uani 1 1 d . . . . .
H55 H 0.397348 0.652335 0.137512 0.023 Uiso 1 1 calc R U . . .
C61 C 0.41125(13) 0.63107(8) 0.29893(6) 0.0180(3) Uani 1 1 d . . . . .
H61 H 0.491882 0.619735 0.319635 0.022 Uiso 1 1 calc R U . . .
C50 C 0.48190(12) 0.55183(8) 0.14601(6) 0.0160(2) Uani 1 1 d . . . . .
C25 C 0.88762(13) 0.29600(8) 0.29392(6) 0.0194(3) Uani 1 1 d . . . . .
H25 H 0.808567 0.290520 0.269456 0.023 Uiso 1 1 calc R U . . .
C72 C 0.54351(14) 0.12330(8) 0.40325(6) 0.0207(3) Uani 1 1 d . . . . .
H72 H 0.556998 0.072560 0.396229 0.025 Uiso 1 1 calc R U . . .
C21 C 1.01520(13) 0.32584(8) 0.38891(7) 0.0199(3) Uani 1 1 d . . . . .
H21 H 1.023198 0.341492 0.428943 0.024 Uiso 1 1 calc R U . . .
C24 C 0.99251(14) 0.28067(8) 0.27165(7) 0.0219(3) Uani 1 1 d . . . . .
H24 H 0.985096 0.265254 0.231590 0.026 Uiso 1 1 calc R U . . .
C82 C 0.06850(14) 0.40787(9) 0.13283(7) 0.0247(3) Uani 1 1 d . . . . .
H82 H 0.031320 0.390808 0.094409 0.030 Uiso 1 1 calc R U . . .
C51 C 0.55330(13) 0.50329(8) 0.11942(6) 0.0196(3) Uani 1 1 d . . . . .
H51 H 0.577092 0.456779 0.137107 0.023 Uiso 1 1 calc R U . . .
C71 C 0.60698(13) 0.17650(8) 0.37725(6) 0.0173(3) Uani 1 1 d . . . . .
C80 C 0.25090(12) 0.43872(7) 0.20443(6) 0.0161(2) Uani 1 1 d . . . . .
C62 C 0.33822(14) 0.67968(8) 0.32376(7) 0.0213(3) Uani 1 1 d . . . . .
H62 H 0.369656 0.702200 0.360971 0.026 Uiso 1 1 calc R U . . .
C13 C 0.79716(12) 0.55925(8) 0.30826(6) 0.0178(3) Uani 1 1 d . . . . .
H13 H 0.857833 0.596856 0.311790 0.021 Uiso 1 1 calc R U . . .
C65 C 0.24705(13) 0.61593(8) 0.21354(6) 0.0184(3) Uani 1 1 d . . . . .
H65 H 0.216157 0.595004 0.175649 0.022 Uiso 1 1 calc R U . . .
C81 C 0.19660(13) 0.41422(8) 0.14728(6) 0.0196(3) Uani 1 1 d . . . . .
C10 C 0.61817(12) 0.44610(7) 0.29633(6) 0.0138(2) Uani 1 1 d . . . . .
C31 C 0.83755(14) 0.30592(9) 0.49042(7) 0.0227(3) Uani 1 1 d . . . . .
H31 H 0.835416 0.258289 0.472942 0.027 Uiso 1 1 calc R U . . .
C23 C 1.10811(14) 0.28768(8) 0.30746(7) 0.0229(3) Uani 1 1 d . . . . .
H23 H 1.179434 0.277814 0.291663 0.027 Uiso 1 1 calc R U . . .
C22 C 1.11973(13) 0.30897(8) 0.36603(7) 0.0227(3) Uani 1 1 d . . . . .
H22 H 1.198867 0.312146 0.390787 0.027 Uiso 1 1 calc R U . . .
C60 C 0.36639(12) 0.59891(7) 0.24370(6) 0.0154(2) Uani 1 1 d . . . . .
C54 C 0.48000(15) 0.63864(8) 0.06610(7) 0.0232(3) Uani 1 1 d . . . . .
H54 H 0.453941 0.684303 0.047483 0.028 Uiso 1 1 calc R U . . .
C70 C 0.58850(12) 0.25146(8) 0.38826(6) 0.0157(2) Uani 1 1 d . . . . .
C85 C 0.17761(13) 0.45307(8) 0.24664(7) 0.0193(3) Uani 1 1 d . . . . .
C76 C 0.68980(14) 0.15394(8) 0.33585(7) 0.0226(3) Uani 1 1 d . . . . .
H76A H 0.775013 0.166372 0.353631 0.034 Uiso 1 1 calc R U . . .
H76B H 0.665553 0.180147 0.298061 0.034 Uiso 1 1 calc R U . . .
H76C H 0.682849 0.100601 0.328875 0.034 Uiso 1 1 calc R U . . .
C73 C 0.46078(14) 0.14252(8) 0.43929(6) 0.0216(3) Uani 1 1 d . . . . .
C35 C 0.80858(16) 0.43742(9) 0.48035(7) 0.0262(3) Uani 1 1 d . . . . .
H35 H 0.786657 0.479870 0.456324 0.031 Uiso 1 1 calc R U . . .
C12 C 0.82080(12) 0.49423(8) 0.34057(6) 0.0171(3) Uani 1 1 d . . . . .
H12 H 0.898109 0.487412 0.366316 0.021 Uiso 1 1 calc R U . . .
C63 C 0.21963(14) 0.69525(8) 0.29420(7) 0.0224(3) Uani 1 1 d . . . . .
H63 H 0.169356 0.727703 0.311541 0.027 Uiso 1 1 calc R U . . .
C74 C 0.44487(14) 0.21681(9) 0.45005(7) 0.0223(3) Uani 1 1 d . . . . .
H74 H 0.389505 0.230686 0.474857 0.027 Uiso 1 1 calc R U . . .
C14 C 0.68372(12) 0.56865(7) 0.27070(6) 0.0158(2) Uani 1 1 d . . . . .
H14 H 0.666144 0.613196 0.248858 0.019 Uiso 1 1 calc R U . . .
C64 C 0.17422(13) 0.66345(8) 0.23925(7) 0.0216(3) Uani 1 1 d . . . . .
H64 H 0.092911 0.674263 0.219155 0.026 Uiso 1 1 calc R U . . .
C75 C 0.50760(13) 0.27198(8) 0.42560(6) 0.0193(3) Uani 1 1 d . . . . .
C84 C 0.05017(14) 0.44757(8) 0.22936(7) 0.0237(3) Uani 1 1 d . . . . .
H84 H 0.000333 0.459225 0.257330 0.028 Uiso 1 1 calc R U . . .
C83 C -0.00608(13) 0.42570(8) 0.17281(8) 0.0255(3) Uani 1 1 d . . . . .
C15 C 0.59566(11) 0.51277(7) 0.26504(6) 0.0139(2) Uani 1 1 d . . . . .
C53 C 0.55211(15) 0.59111(9) 0.04051(7) 0.0248(3) Uani 1 1 d . . . . .
H53 H 0.576640 0.604538 0.004590 0.030 Uiso 1 1 calc R U . . .
C52 C 0.58893(14) 0.52357(9) 0.06722(7) 0.0232(3) Uani 1 1 d . . . . .
H52 H 0.638767 0.491257 0.049486 0.028 Uiso 1 1 calc R U . . .
C11 C 0.73163(12) 0.43869(7) 0.33549(6) 0.0143(2) Uani 1 1 d . . . . .
C86 C 0.27273(15) 0.39633(10) 0.10162(7) 0.0262(3) Uani 1 1 d . . . . .
H86A H 0.223948 0.366593 0.069890 0.039 Uiso 1 1 calc R U . . .
H86B H 0.345807 0.368504 0.120364 0.039 Uiso 1 1 calc R U . . .
H86C H 0.297993 0.442250 0.084889 0.039 Uiso 1 1 calc R U . . .
C32 C 0.87147(15) 0.31352(10) 0.55163(7) 0.0269(3) Uani 1 1 d . . . . .
H32 H 0.892510 0.271205 0.575924 0.032 Uiso 1 1 calc R U . . .
C3 C 1.33014(15) 0.35485(10) 0.57743(7) 0.0281(3) Uani 1 1 d . . . . .
H3A H 1.333311 0.396055 0.605994 0.034 Uiso 1 1 calc R U . . .
H3B H 1.404692 0.356252 0.559806 0.034 Uiso 1 1 calc R U . . .
C33 C 0.87450(16) 0.38284(11) 0.57705(7) 0.0304(4) Uani 1 1 d . . . . .
H33 H 0.898318 0.388178 0.618852 0.036 Uiso 1 1 calc R U . . .
C88 C 0.23015(14) 0.47469(9) 0.30979(7) 0.0236(3) Uani 1 1 d . . . . .
H88A H 0.315872 0.458385 0.320310 0.035 Uiso 1 1 calc R U . . .
H88B H 0.182368 0.451285 0.336370 0.035 Uiso 1 1 calc R U . . .
H88C H 0.226400 0.528462 0.313798 0.035 Uiso 1 1 calc R U . . .
C78 C 0.48631(15) 0.35181(9) 0.43908(7) 0.0253(3) Uani 1 1 d . . . . .
H78A H 0.553850 0.369439 0.470014 0.038 Uiso 1 1 calc R U . . .
H78B H 0.408541 0.356510 0.452913 0.038 Uiso 1 1 calc R U . . .
H78C H 0.482713 0.381398 0.403070 0.038 Uiso 1 1 calc R U . . .
C77 C 0.38764(16) 0.08392(10) 0.46379(7) 0.0287(3) Uani 1 1 d . . . . .
H77A H 0.369879 0.043176 0.435340 0.043 Uiso 1 1 calc R U . . .
H77B H 0.310324 0.105195 0.470518 0.043 Uiso 1 1 calc R U . . .
H77C H 0.435268 0.065368 0.501398 0.043 Uiso 1 1 calc R U . . .
C4 C 1.21421(16) 0.35838(10) 0.52977(8) 0.0295(3) Uani 1 1 d . . . . .
H4A H 1.145392 0.379755 0.545852 0.035 Uiso 1 1 calc R U . . .
H4B H 1.227732 0.388859 0.495861 0.035 Uiso 1 1 calc R U . . .
C34 C 0.84294(19) 0.44449(10) 0.54177(7) 0.0343(4) Uani 1 1 d . . . . .
H34 H 0.844706 0.491941 0.559530 0.041 Uiso 1 1 calc R U . . .
C1 C 1.21497(19) 0.24090(12) 0.56459(8) 0.0397(4) Uani 1 1 d . . . . .
H1A H 1.241652 0.190702 0.555667 0.048 Uiso 1 1 calc R U . . .
H1B H 1.140944 0.236523 0.582407 0.048 Uiso 1 1 calc R U . . .
C2 C 1.31769(17) 0.28036(11) 0.60730(8) 0.0341(4) Uani 1 1 d . . . . .
H2A H 1.395375 0.252050 0.612435 0.041 Uiso 1 1 calc R U . . .
H2B H 1.295369 0.287323 0.646592 0.041 Uiso 1 1 calc R U . . .
C87 C -0.14432(14) 0.42054(10) 0.15624(10) 0.0357(4) Uani 1 1 d . . . . .
H87A H -0.170085 0.423073 0.112985 0.054 Uiso 1 1 calc R U . . .
H87B H -0.181134 0.461577 0.174407 0.054 Uiso 1 1 calc R U . . .
H87C H -0.171504 0.373623 0.170562 0.054 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 Se1 2.46608(16) . ?
Sb1 N1 2.3863(11) . ?
Sb1 N2 2.3074(11) . ?
Sb1 C10 2.1888(13) . ?
P2 N2 1.5970(12) . ?
P2 C50 1.8070(14) . ?
P2 C60 1.7993(14) . ?
P2 C15 1.7988(13) . ?
P1 N1 1.5836(12) . ?
P1 C20 1.8050(14) . ?
P1 C30 1.8050(14) . ?
P1 C11 1.8059(14) . ?
O1 C4 1.422(2) . ?
O1 C1 1.422(2) . ?
N1 C70 1.4257(17) . ?
N2 C80 1.4351(16) . ?
C20 C25 1.4006(19) . ?
C20 C21 1.3907(19) . ?
C30 C31 1.399(2) . ?
C30 C35 1.390(2) . ?
C55 H55 0.9500 . ?
C55 C50 1.3913(19) . ?
C55 C54 1.397(2) . ?
C61 H61 0.9500 . ?
C61 C62 1.392(2) . ?
C61 C60 1.3966(19) . ?
C50 C51 1.4012(19) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(2) . ?
C72 H72 0.9500 . ?
C72 C71 1.395(2) . ?
C72 C73 1.395(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.398(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.388(2) . ?
C82 H82 0.9500 . ?
C82 C81 1.400(2) . ?
C82 C83 1.389(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.384(2) . ?
C71 C70 1.4034(19) . ?
C71 C76 1.503(2) . ?
C80 C81 1.4052(19) . ?
C80 C85 1.407(2) . ?
C62 H62 0.9500 . ?
C62 C63 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(2) . ?
C13 C14 1.3904(19) . ?
C65 H65 0.9500 . ?
C65 C60 1.4035(19) . ?
C65 C64 1.389(2) . ?
C81 C86 1.505(2) . ?
C10 C15 1.4027(18) . ?
C10 C11 1.4034(18) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C54 H54 0.9500 . ?
C54 C53 1.382(2) . ?
C70 C75 1.4075(19) . ?
C85 C84 1.396(2) . ?
C85 C88 1.506(2) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73 C74 1.386(2) . ?
C73 C77 1.510(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.394(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.3998(19) . ?
C63 H63 0.9500 . ?
C63 C64 1.390(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.397(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.3952(18) . ?
C64 H64 0.9500 . ?
C75 C78 1.507(2) . ?
C84 H84 0.9500 . ?
C84 C83 1.385(2) . ?
C83 C87 1.509(2) . ?
C53 H53 0.9500 . ?
C53 C52 1.394(2) . ?
C52 H52 0.9500 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.383(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.519(2) . ?
C3 C2 1.532(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(3) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C34 H34 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.528(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 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 Se1 97.49(3) . . ?
N2 Sb1 Se1 96.80(3) . . ?
N2 Sb1 N1 153.60(4) . . ?
C10 Sb1 Se1 98.64(3) . . ?
C10 Sb1 N1 77.26(4) . . ?
C10 Sb1 N2 78.73(4) . . ?
N2 P2 C50 117.52(6) . . ?
N2 P2 C60 111.83(6) . . ?
N2 P2 C15 103.74(6) . . ?
C60 P2 C50 108.21(6) . . ?
C15 P2 C50 105.36(6) . . ?
C15 P2 C60 109.73(6) . . ?
N1 P1 C20 118.23(6) . . ?
N1 P1 C30 114.32(6) . . ?
N1 P1 C11 104.14(6) . . ?
C20 P1 C11 103.00(6) . . ?
C30 P1 C20 105.15(6) . . ?
C30 P1 C11 111.48(6) . . ?
C1 O1 C4 106.08(13) . . ?
P1 N1 Sb1 117.40(6) . . ?
C70 N1 Sb1 111.44(8) . . ?
C70 N1 P1 129.13(10) . . ?
P2 N2 Sb1 118.50(6) . . ?
C80 N2 Sb1 116.99(8) . . ?
C80 N2 P2 122.33(9) . . ?
C25 C20 P1 117.09(10) . . ?
C21 C20 P1 122.26(11) . . ?
C21 C20 C25 120.12(13) . . ?
C31 C30 P1 117.30(11) . . ?
C35 C30 P1 123.22(11) . . ?
C35 C30 C31 119.46(13) . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 119.95(14) . . ?
C54 C55 H55 120.0 . . ?
C62 C61 H61 119.9 . . ?
C62 C61 C60 120.24(13) . . ?
C60 C61 H61 119.9 . . ?
C55 C50 P2 122.80(11) . . ?
C55 C50 C51 120.02(13) . . ?
C51 C50 P2 117.09(10) . . ?
C20 C25 H25 120.3 . . ?
C24 C25 C20 119.38(13) . . ?
C24 C25 H25 120.3 . . ?
C71 C72 H72 119.1 . . ?
C71 C72 C73 121.84(14) . . ?
C73 C72 H72 119.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.71(14) . . ?
C22 C21 H21 120.1 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.50(14) . . ?
C23 C24 H24 119.7 . . ?
C81 C82 H82 118.9 . . ?
C83 C82 H82 118.9 . . ?
C83 C82 C81 122.18(14) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.55(14) . . ?
C52 C51 H51 120.2 . . ?
C72 C71 C70 119.16(13) . . ?
C72 C71 C76 120.38(13) . . ?
C70 C71 C76 120.41(13) . . ?
C81 C80 N2 119.81(12) . . ?
C81 C80 C85 120.18(13) . . ?
C85 C80 N2 119.98(12) . . ?
C61 C62 H62 120.0 . . ?
C63 C62 C61 120.04(14) . . ?
C63 C62 H62 120.0 . . ?
C12 C13 H13 120.4 . . ?
C12 C13 C14 119.26(13) . . ?
C14 C13 H13 120.4 . . ?
C60 C65 H65 120.1 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C60 119.82(13) . . ?
C82 C81 C80 118.52(14) . . ?
C82 C81 C86 119.95(13) . . ?
C80 C81 C86 121.52(13) . . ?
C15 C10 Sb1 120.29(9) . . ?
C15 C10 C11 117.29(12) . . ?
C11 C10 Sb1 121.98(10) . . ?
C30 C31 H31 119.8 . . ?
C32 C31 C30 120.40(15) . . ?
C32 C31 H31 119.8 . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.16(14) . . ?
C22 C23 H23 119.9 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 120.08(14) . . ?
C23 C22 H22 120.0 . . ?
C61 C60 P2 120.62(10) . . ?
C61 C60 C65 119.42(13) . . ?
C65 C60 P2 119.10(10) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 C55 119.85(14) . . ?
C53 C54 H54 120.1 . . ?
C71 C70 N1 120.06(12) . . ?
C71 C70 C75 119.89(13) . . ?
C75 C70 N1 119.60(12) . . ?
C80 C85 C88 123.06(13) . . ?
C84 C85 C80 118.74(14) . . ?
C84 C85 C88 118.19(13) . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C73 C77 120.65(14) . . ?
C74 C73 C72 118.01(13) . . ?
C74 C73 C77 121.30(14) . . ?
C30 C35 H35 120.1 . . ?
C30 C35 C34 119.72(15) . . ?
C34 C35 H35 120.1 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.54(12) . . ?
C11 C12 H12 119.7 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.10(13) . . ?
C64 C63 H63 120.0 . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.14(14) . . ?
C75 C74 H74 118.9 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.09(13) . . ?
C15 C14 H14 120.0 . . ?
C65 C64 C63 120.37(13) . . ?
C65 C64 H64 119.8 . . ?
C63 C64 H64 119.8 . . ?
C70 C75 C78 121.53(13) . . ?
C74 C75 C70 118.92(13) . . ?
C74 C75 C78 119.55(13) . . ?
C85 C84 H84 118.9 . . ?
C83 C84 C85 122.21(14) . . ?
C83 C84 H84 118.9 . . ?
C82 C83 C87 121.75(16) . . ?
C84 C83 C82 118.00(14) . . ?
C84 C83 C87 120.24(16) . . ?
C10 C15 P2 117.90(10) . . ?
C14 C15 P2 120.39(10) . . ?
C14 C15 C10 121.71(12) . . ?
C54 C53 H53 119.9 . . ?
C54 C53 C52 120.24(14) . . ?
C52 C53 H53 119.9 . . ?
C51 C52 C53 120.38(14) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C10 C11 P1 117.67(10) . . ?
C12 C11 P1 121.18(10) . . ?
C12 C11 C10 121.03(12) . . ?
C81 C86 H86A 109.5 . . ?
C81 C86 H86B 109.5 . . ?
C81 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.79(15) . . ?
C33 C32 H32 120.1 . . ?
H3A C3 H3B 109.1 . . ?
C4 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C4 C3 C2 102.84(14) . . ?
C2 C3 H3A 111.2 . . ?
C2 C3 H3B 111.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.19(15) . . ?
C34 C33 H33 119.9 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O1 C4 C3 105.18(13) . . ?
O1 C4 H4A 110.7 . . ?
O1 C4 H4B 110.7 . . ?
C3 C4 H4A 110.7 . . ?
C3 C4 H4B 110.7 . . ?
H4A C4 H4B 108.8 . . ?
C35 C34 H34 119.8 . . ?
C33 C34 C35 120.44(16) . . ?
C33 C34 H34 119.8 . . ?
O1 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
O1 C1 C2 107.10(15) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C3 C2 H2A 110.9 . . ?
C3 C2 H2B 110.9 . . ?
C1 C2 C3 104.22(14) . . ?
C1 C2 H2A 110.9 . . ?
C1 C2 H2B 110.9 . . ?
H2A C2 H2B 108.9 . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C70 C71 98.89(12) . . . . ?
Sb1 N1 C70 C75 -73.44(14) . . . . ?
Sb1 N2 C80 C81 -100.42(13) . . . . ?
Sb1 N2 C80 C85 77.78(14) . . . . ?
Sb1 C10 C15 P2 9.86(14) . . . . ?
Sb1 C10 C15 C14 -170.20(10) . . . . ?
Sb1 C10 C11 P1 -7.02(15) . . . . ?
Sb1 C10 C11 C12 169.12(10) . . . . ?
P2 N2 C80 C81 96.61(14) . . . . ?
P2 N2 C80 C85 -85.19(15) . . . . ?
P2 C50 C51 C52 -175.55(11) . . . . ?
P1 N1 C70 C71 -98.04(15) . . . . ?
P1 N1 C70 C75 89.63(15) . . . . ?
P1 C20 C25 C24 170.30(11) . . . . ?
P1 C20 C21 C22 -170.94(11) . . . . ?
P1 C30 C31 C32 -179.42(12) . . . . ?
P1 C30 C35 C34 179.45(14) . . . . ?
O1 C1 C2 C3 9.1(2) . . . . ?
N1 P1 C20 C25 44.56(13) . . . . ?
N1 P1 C20 C21 -143.75(12) . . . . ?
N1 P1 C30 C31 64.66(13) . . . . ?
N1 P1 C30 C35 -114.00(14) . . . . ?
N1 P1 C11 C10 -3.02(12) . . . . ?
N1 P1 C11 C12 -179.16(11) . . . . ?
N1 C70 C75 C74 170.94(13) . . . . ?
N1 C70 C75 C78 -8.3(2) . . . . ?
N2 P2 C50 C55 126.96(12) . . . . ?
N2 P2 C50 C51 -56.52(13) . . . . ?
N2 P2 C60 C61 105.95(12) . . . . ?
N2 P2 C60 C65 -63.35(12) . . . . ?
N2 P2 C15 C10 -3.91(12) . . . . ?
N2 P2 C15 C14 176.15(11) . . . . ?
N2 C80 C81 C82 -178.90(13) . . . . ?
N2 C80 C81 C86 -0.1(2) . . . . ?
N2 C80 C85 C84 177.32(13) . . . . ?
N2 C80 C85 C88 -2.3(2) . . . . ?
C20 P1 N1 Sb1 -102.84(7) . . . . ?
C20 P1 N1 C70 94.94(13) . . . . ?
C20 P1 C30 C31 -66.65(13) . . . . ?
C20 P1 C30 C35 114.68(14) . . . . ?
C20 P1 C11 C10 120.95(11) . . . . ?
C20 P1 C11 C12 -55.19(12) . . . . ?
C20 C25 C24 C23 0.8(2) . . . . ?
C20 C21 C22 C23 1.3(2) . . . . ?
C30 P1 N1 Sb1 132.54(7) . . . . ?
C30 P1 N1 C70 -29.69(14) . . . . ?
C30 P1 C20 C25 173.59(11) . . . . ?
C30 P1 C20 C21 -14.72(14) . . . . ?
C30 P1 C11 C10 -126.77(10) . . . . ?
C30 P1 C11 C12 57.09(13) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C30 C35 C34 C33 -0.3(3) . . . . ?
C55 C50 C51 C52 1.1(2) . . . . ?
C55 C54 C53 C52 1.0(2) . . . . ?
C61 C62 C63 C64 -1.2(2) . . . . ?
C50 P2 N2 Sb1 112.60(7) . . . . ?
C50 P2 N2 C80 -84.67(12) . . . . ?
C50 P2 C60 C61 -123.07(11) . . . . ?
C50 P2 C60 C65 67.63(12) . . . . ?
C50 P2 C15 C10 -128.00(10) . . . . ?
C50 P2 C15 C14 52.06(12) . . . . ?
C50 C55 C54 C53 -1.2(2) . . . . ?
C50 C51 C52 C53 -1.3(2) . . . . ?
C25 C20 C21 C22 0.5(2) . . . . ?
C25 C24 C23 C22 1.0(2) . . . . ?
C72 C71 C70 N1 -171.71(12) . . . . ?
C72 C71 C70 C75 0.6(2) . . . . ?
C72 C73 C74 C75 0.7(2) . . . . ?
C21 C20 C25 C24 -1.6(2) . . . . ?
C24 C23 C22 C21 -2.1(2) . . . . ?
C71 C72 C73 C74 -1.5(2) . . . . ?
C71 C72 C73 C77 176.24(14) . . . . ?
C71 C70 C75 C74 -1.4(2) . . . . ?
C71 C70 C75 C78 179.31(14) . . . . ?
C80 C85 C84 C83 2.6(2) . . . . ?
C62 C61 C60 P2 -169.38(11) . . . . ?
C62 C61 C60 C65 -0.1(2) . . . . ?
C62 C63 C64 C65 0.0(2) . . . . ?
C13 C12 C11 P1 178.19(10) . . . . ?
C13 C12 C11 C10 2.2(2) . . . . ?
C13 C14 C15 P2 179.69(10) . . . . ?
C13 C14 C15 C10 -0.2(2) . . . . ?
C81 C82 C83 C84 -2.6(2) . . . . ?
C81 C82 C83 C87 178.38(15) . . . . ?
C81 C80 C85 C84 -4.5(2) . . . . ?
C81 C80 C85 C88 175.93(13) . . . . ?
C31 C30 C35 C34 0.8(2) . . . . ?
C31 C32 C33 C34 0.5(3) . . . . ?
C60 P2 N2 Sb1 -121.36(7) . . . . ?
C60 P2 N2 C80 41.36(13) . . . . ?
C60 P2 C50 C55 -0.84(14) . . . . ?
C60 P2 C50 C51 175.68(10) . . . . ?
C60 P2 C15 C10 115.72(11) . . . . ?
C60 P2 C15 C14 -64.22(12) . . . . ?
C60 C61 C62 C63 1.3(2) . . . . ?
C60 C65 C64 C63 1.1(2) . . . . ?
C54 C55 C50 P2 176.61(11) . . . . ?
C54 C55 C50 C51 0.2(2) . . . . ?
C54 C53 C52 C51 0.3(2) . . . . ?
C85 C80 C81 C82 2.9(2) . . . . ?
C85 C80 C81 C86 -178.26(14) . . . . ?
C85 C84 C83 C82 0.9(2) . . . . ?
C85 C84 C83 C87 179.96(14) . . . . ?
C76 C71 C70 N1 5.6(2) . . . . ?
C76 C71 C70 C75 177.93(13) . . . . ?
C73 C72 C71 C70 0.9(2) . . . . ?
C73 C72 C71 C76 -176.43(14) . . . . ?
C73 C74 C75 C70 0.8(2) . . . . ?
C73 C74 C75 C78 -179.94(14) . . . . ?
C35 C30 C31 C32 -0.7(2) . . . . ?
C12 C13 C14 C15 -0.9(2) . . . . ?
C14 C13 C12 C11 0.0(2) . . . . ?
C64 C65 C60 P2 168.36(11) . . . . ?
C64 C65 C60 C61 -1.1(2) . . . . ?
C83 C82 C81 C80 0.7(2) . . . . ?
C83 C82 C81 C86 -178.15(15) . . . . ?
C15 P2 N2 Sb1 -3.17(8) . . . . ?
C15 P2 N2 C80 159.55(11) . . . . ?
C15 P2 C50 C55 -118.16(12) . . . . ?
C15 P2 C50 C51 58.36(12) . . . . ?
C15 P2 C60 C61 -8.60(13) . . . . ?
C15 P2 C60 C65 -177.90(11) . . . . ?
C15 C10 C11 P1 -179.40(9) . . . . ?
C15 C10 C11 C12 -3.26(19) . . . . ?
C11 P1 N1 Sb1 10.65(8) . . . . ?
C11 P1 N1 C70 -151.58(12) . . . . ?
C11 P1 C20 C25 -69.55(12) . . . . ?
C11 P1 C20 C21 102.14(13) . . . . ?
C11 P1 C30 C31 -177.57(11) . . . . ?
C11 P1 C30 C35 3.77(15) . . . . ?
C11 C10 C15 P2 -177.63(10) . . . . ?
C11 C10 C15 C14 2.31(19) . . . . ?
C32 C33 C34 C35 -0.4(3) . . . . ?
C88 C85 C84 C83 -177.82(14) . . . . ?
C77 C73 C74 C75 -177.07(14) . . . . ?
C4 O1 C1 C2 -30.3(2) . . . . ?
C4 C3 C2 C1 13.78(19) . . . . ?
C1 O1 C4 C3 39.64(18) . . . . ?
C2 C3 C4 O1 -32.46(17) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_meyerf230809_0m
_database_code_depnum_ccdc_archive 'CCDC 2446716'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H45 Cl N2 P2 Sb, Al Cl4, C4 H8 O, 1[C4H8O]'
_chemical_formula_sum            'C56 H61 Al Cl5 N2 O2 P2 Sb'
_chemical_formula_weight         1181.98
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   11.017(5)
_cell_length_b                   18.037(8)
_cell_length_c                   27.534(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5472(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8047
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.09
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0690 after correction.
The Ratio of minimum to maximum transmission is 0.7900.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0824
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            37373
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.166
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                10165
_reflns_number_total             11987
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.889
_refine_diff_density_rms         0.098
_refine_ls_abs_structure_details 
;
 Flack x determined using 3585 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.020(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         11987
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0527
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+7.9006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C40) = Uanis(C45) = Uanis(C44) = Uanis(C43) = Uanis(C42) = Uanis(C41)
Uanis(C20) = Uanis(C25) = Uanis(C24) = Uanis(C23) = Uanis(C22) = Uanis(C21)
3.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C12(H12), C14(H14), C34(H34), C32(H32), C62(H62), C72(H72),
 C33(H33), C25(H25), C44(H44), C45(H45), C13(H13), C54(H54), C55(H55), C51(H51),
  C41(H41), C53(H53), C52(H52), C43(H43), C24(H24), C31(H31), C21(H21),
 C22(H22), C64(H64), C74(H74), C42(H42), C23(H23)
3.c Idealised Me refined as rotating group:
 C78(H78A,H78B,H78C), C76(H76A,H76B,H76C), C66(H66A,H66B,H66C), C67(H67A,H67B,
 H67C), C77(H77A,H77B,H77C), C68(H68A,H68B,H68C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.71702(4) 0.32171(2) 0.29176(2) 0.01853(11) Uani 1 1 d . . . . .
Cl5 Cl 0.68540(17) 0.12369(10) 0.40249(6) 0.0301(4) Uani 1 1 d . . . . .
Cl1 Cl 0.83533(16) 0.37803(10) 0.22804(6) 0.0247(4) Uani 1 1 d . . . . .
P2 P 0.95246(15) 0.32618(10) 0.36864(6) 0.0182(3) Uani 1 1 d . . . . .
P1 P 0.71111(17) 0.16102(9) 0.23266(6) 0.0184(4) Uani 1 1 d . . . . .
Cl3 Cl 0.58310(19) -0.04830(11) 0.44471(7) 0.0371(5) Uani 1 1 d . . . . .
Cl4 Cl 0.83803(18) 0.03375(11) 0.49668(6) 0.0352(4) Uani 1 1 d . . . . .
Cl2 Cl 0.8523(2) -0.03550(12) 0.37793(7) 0.0394(5) Uani 1 1 d . . . . .
Al1 Al 0.7398(2) 0.01871(12) 0.43045(7) 0.0262(5) Uani 1 1 d . . . . .
O1 O 0.7756(5) 0.5892(3) 0.10220(17) 0.0404(14) Uani 1 1 d . . . . .
N1 N 0.6407(5) 0.2376(3) 0.24111(19) 0.0203(12) Uani 1 1 d . . . . .
C78 C 0.9156(7) 0.5248(4) 0.3247(3) 0.0297(17) Uani 1 1 d . . . . .
H78A H 0.991700 0.513817 0.341683 0.045 Uiso 1 1 calc R U . . .
H78B H 0.914188 0.577204 0.315378 0.045 Uiso 1 1 calc R U . . .
H78C H 0.909548 0.493840 0.295572 0.045 Uiso 1 1 calc R U . . .
C35 C 0.5138(7) 0.0680(4) 0.2205(2) 0.0251(16) Uani 1 1 d . . . . .
H35 H 0.496351 0.096673 0.192381 0.030 Uiso 1 1 calc R U . . .
C11 C 0.8364(6) 0.1692(4) 0.2742(2) 0.0198(14) Uani 1 1 d . . . . .
C76 C 0.6460(6) 0.3453(4) 0.4184(3) 0.0287(17) Uani 1 1 d . . . . .
H76A H 0.642805 0.312032 0.390256 0.043 Uiso 1 1 calc R U . . .
H76B H 0.566103 0.347092 0.433945 0.043 Uiso 1 1 calc R U . . .
H76C H 0.706200 0.326821 0.441645 0.043 Uiso 1 1 calc R U . . .
C66 C 0.4539(7) 0.1984(4) 0.3148(2) 0.0266(17) Uani 1 1 d . . . . .
H66A H 0.380648 0.200112 0.334992 0.040 Uiso 1 1 calc R U . . .
H66B H 0.516481 0.230246 0.329130 0.040 Uiso 1 1 calc R U . . .
H66C H 0.483822 0.147309 0.313145 0.040 Uiso 1 1 calc R U . . .
C12 C 0.9229(6) 0.1130(4) 0.2785(2) 0.0210(15) Uani 1 1 d . . . . .
H12 H 0.917820 0.069720 0.258954 0.025 Uiso 1 1 calc R U . . .
C40 C 1.1035(7) 0.3591(4) 0.3553(3) 0.0319(7) Uani 1 1 d . . . . .
C70 C 0.7804(7) 0.4351(3) 0.3709(2) 0.0198(13) Uani 1 1 d . . . . .
C14 C 1.0258(6) 0.1841(4) 0.3400(2) 0.0239(15) Uani 1 1 d . . . . .
H14 H 1.090421 0.188972 0.362598 0.029 Uiso 1 1 calc R U . . .
C20 C 0.7726(8) 0.1471(4) 0.1728(2) 0.0347(8) Uani 1 1 d . . . . .
C34 C 0.4357(7) 0.0134(4) 0.2351(3) 0.0302(18) Uani 1 1 d . . . . .
H34 H 0.363128 0.004618 0.217325 0.036 Uiso 1 1 calc R U . . .
C32 C 0.5675(6) -0.0173(4) 0.3018(2) 0.0251(16) Uani 1 1 d . . . . .
H32 H 0.585959 -0.047647 0.329019 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8446(6) 0.2324(4) 0.3023(2) 0.0192(14) Uani 1 1 d . . . . .
C62 C 0.3013(7) 0.2305(4) 0.2514(3) 0.0275(16) Uani 1 1 d . . . . .
H62 H 0.242098 0.214267 0.274123 0.033 Uiso 1 1 calc R U . . .
C72 C 0.6130(6) 0.4818(4) 0.4179(2) 0.0247(16) Uani 1 1 d . . . . .
H72 H 0.545960 0.472932 0.438828 0.030 Uiso 1 1 calc R U . . .
C33 C 0.4621(7) -0.0290(4) 0.2756(2) 0.0308(18) Uani 1 1 d . . . . .
H33 H 0.407093 -0.066643 0.285593 0.037 Uiso 1 1 calc R U . . .
C25 C 0.8415(7) 0.2044(5) 0.1524(3) 0.0347(8) Uani 1 1 d . . . . .
H25 H 0.854774 0.248602 0.170405 0.042 Uiso 1 1 calc R U . . .
C44 C 1.2478(6) 0.3962(4) 0.2945(3) 0.0319(7) Uani 1 1 d . . . . .
H44 H 1.266971 0.408223 0.261748 0.038 Uiso 1 1 calc R U . . .
C45 C 1.1282(7) 0.3794(4) 0.3073(3) 0.0319(7) Uani 1 1 d . . . . .
H45 H 1.064935 0.381639 0.283920 0.038 Uiso 1 1 calc R U . . .
C13 C 1.0176(6) 0.1215(4) 0.3122(2) 0.0203(14) Uani 1 1 d . . . . .
H13 H 1.076427 0.083326 0.315782 0.024 Uiso 1 1 calc R U . . .
C30 C 0.6210(6) 0.0815(4) 0.2476(2) 0.0187(14) Uani 1 1 d . . . . .
C50 C 0.9441(6) 0.3117(4) 0.4327(2) 0.0223(15) Uani 1 1 d . . . . .
N2 N 0.8416(5) 0.3737(3) 0.34798(19) 0.0193(12) Uani 1 1 d . . . . .
C54 C 0.9324(8) 0.3669(4) 0.5122(3) 0.0328(19) Uani 1 1 d . . . . .
H54 H 0.936677 0.409548 0.532371 0.039 Uiso 1 1 calc R U . . .
C55 C 0.9539(6) 0.3729(4) 0.4635(3) 0.0268(17) Uani 1 1 d . . . . .
H55 H 0.975917 0.419695 0.450370 0.032 Uiso 1 1 calc R U . . .
C75 C 0.8104(6) 0.5087(4) 0.3577(2) 0.0240(16) Uani 1 1 d . . . . .
C71 C 0.6811(6) 0.4212(4) 0.4021(2) 0.0204(15) Uani 1 1 d . . . . .
C51 C 0.9160(7) 0.2431(4) 0.4533(2) 0.0243(16) Uani 1 1 d . . . . .
H51 H 0.910582 0.200190 0.433326 0.029 Uiso 1 1 calc R U . . .
C4 C 0.8549(8) 0.5682(5) 0.0632(3) 0.040(2) Uani 1 1 d . . . . .
H4A H 0.940715 0.571236 0.073669 0.048 Uiso 1 1 calc R U . . .
H4B H 0.843194 0.601333 0.034944 0.048 Uiso 1 1 calc R U . . .
C67 C 0.1311(6) 0.2632(5) 0.1938(3) 0.035(2) Uani 1 1 d . . . . .
H67A H 0.114089 0.229859 0.166534 0.052 Uiso 1 1 calc R U . . .
H67B H 0.111663 0.314261 0.184425 0.052 Uiso 1 1 calc R U . . .
H67C H 0.081542 0.248846 0.221795 0.052 Uiso 1 1 calc R U . . .
C77 C 0.5575(8) 0.6157(5) 0.4211(3) 0.041(2) Uani 1 1 d . . . . .
H77A H 0.479567 0.612582 0.404038 0.062 Uiso 1 1 calc R U . . .
H77B H 0.596213 0.663346 0.413723 0.062 Uiso 1 1 calc R U . . .
H77C H 0.543949 0.611760 0.456136 0.062 Uiso 1 1 calc R U . . .
C41 C 1.1962(7) 0.3586(4) 0.3899(3) 0.0319(7) Uani 1 1 d . . . . .
H41 H 1.179233 0.344893 0.422541 0.038 Uiso 1 1 calc R U . . .
C53 C 0.9047(8) 0.2989(5) 0.5320(3) 0.035(2) Uani 1 1 d . . . . .
H53 H 0.891533 0.294402 0.566014 0.042 Uiso 1 1 calc R U . . .
C15 C 0.9412(6) 0.2409(4) 0.3357(2) 0.0182(14) Uani 1 1 d . . . . .
C63 C 0.2623(6) 0.2581(4) 0.2069(3) 0.0288(16) Uani 1 1 d . . . . .
C68 C 0.5687(6) 0.2994(4) 0.1476(2) 0.0265(17) Uani 1 1 d . . . . .
H68A H 0.637110 0.323160 0.164189 0.040 Uiso 1 1 calc R U . . .
H68B H 0.531329 0.334818 0.125096 0.040 Uiso 1 1 calc R U . . .
H68C H 0.597800 0.256209 0.129445 0.040 Uiso 1 1 calc R U . . .
C52 C 0.8961(8) 0.2377(5) 0.5027(3) 0.0363(19) Uani 1 1 d . . . . .
H52 H 0.876140 0.190976 0.516509 0.044 Uiso 1 1 calc R U . . .
C61 C 0.4240(6) 0.2256(4) 0.2640(2) 0.0221(15) Uani 1 1 d . . . . .
C43 C 1.3385(7) 0.3955(4) 0.3295(3) 0.0319(7) Uani 1 1 d . . . . .
H43 H 1.419525 0.407103 0.320457 0.038 Uiso 1 1 calc R U . . .
C24 C 0.8909(7) 0.1971(5) 0.1061(3) 0.0347(8) Uani 1 1 d . . . . .
H24 H 0.938481 0.235859 0.092532 0.042 Uiso 1 1 calc R U . . .
C31 C 0.6462(6) 0.0388(4) 0.2880(2) 0.0210(14) Uani 1 1 d . . . . .
H31 H 0.717542 0.047991 0.306428 0.025 Uiso 1 1 calc R U . . .
C21 C 0.7529(7) 0.0825(5) 0.1462(3) 0.0347(8) Uani 1 1 d . . . . .
H21 H 0.705521 0.043633 0.159759 0.042 Uiso 1 1 calc R U . . .
C1 C 0.7181(9) 0.5245(5) 0.1211(3) 0.051(2) Uani 1 1 d . . . . .
H1A H 0.630746 0.524396 0.112675 0.061 Uiso 1 1 calc R U . . .
H1B H 0.726197 0.522758 0.156842 0.061 Uiso 1 1 calc R U . . .
C65 C 0.4760(6) 0.2750(4) 0.1846(2) 0.0214(15) Uani 1 1 d . . . . .
C22 C 0.8024(7) 0.0745(5) 0.0997(3) 0.0347(8) Uani 1 1 d . . . . .
H22 H 0.790465 0.030057 0.081814 0.042 Uiso 1 1 calc R U . . .
C73 C 0.6383(7) 0.5538(4) 0.4047(3) 0.0294(17) Uani 1 1 d . . . . .
C60 C 0.5105(6) 0.2455(4) 0.2296(2) 0.0205(15) Uani 1 1 d . . . . .
C2 C 0.7805(11) 0.4594(5) 0.0984(3) 0.060(3) Uani 1 1 d . . . . .
H2A H 0.723723 0.417455 0.093935 0.072 Uiso 1 1 calc R U . . .
H2B H 0.850085 0.442823 0.118422 0.072 Uiso 1 1 calc R U . . .
C64 C 0.3523(6) 0.2802(4) 0.1741(3) 0.0256(16) Uani 1 1 d . . . . .
H64 H 0.328336 0.299514 0.143442 0.031 Uiso 1 1 calc R U . . .
C3 C 0.8227(9) 0.4898(5) 0.0501(3) 0.045(2) Uani 1 1 d . . . . .
H3A H 0.894141 0.462394 0.037687 0.054 Uiso 1 1 calc R U . . .
H3B H 0.757113 0.488166 0.025506 0.054 Uiso 1 1 calc R U . . .
C74 C 0.7379(6) 0.5659(4) 0.3750(3) 0.0273(16) Uani 1 1 d . . . . .
H74 H 0.757461 0.615336 0.366144 0.033 Uiso 1 1 calc R U . . .
C42 C 1.3129(7) 0.3783(4) 0.3764(3) 0.0319(7) Uani 1 1 d . . . . .
H42 H 1.375555 0.379739 0.400097 0.038 Uiso 1 1 calc R U . . .
C23 C 0.8695(7) 0.1327(5) 0.0801(3) 0.0347(8) Uani 1 1 d . . . . .
H23 H 0.901416 0.128030 0.048197 0.042 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 Cl1 2.4102(18) . ?
Sb1 N1 2.226(5) . ?
Sb1 C10 2.158(6) . ?
Sb1 N2 2.272(6) . ?
Cl5 Al1 2.130(3) . ?
P2 C40 1.805(8) . ?
P2 C50 1.785(7) . ?
P2 N2 1.597(6) . ?
P2 C15 1.790(7) . ?
P1 N1 1.601(6) . ?
P1 C11 1.798(7) . ?
P1 C20 1.800(7) . ?
P1 C30 1.793(7) . ?
Cl3 Al1 2.144(3) . ?
Cl4 Al1 2.138(3) . ?
Cl2 Al1 2.141(3) . ?
O1 C4 1.436(9) . ?
O1 C1 1.425(9) . ?
N1 C60 1.476(9) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.501(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.368(10) . ?
C35 C30 1.418(9) . ?
C11 C12 1.396(9) . ?
C11 C10 1.380(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.491(10) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C61 1.518(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.405(9) . ?
C40 C45 1.397(11) . ?
C40 C41 1.397(11) . ?
C70 N2 1.441(8) . ?
C70 C75 1.416(9) . ?
C70 C71 1.414(9) . ?
C14 H14 0.9500 . ?
C14 C13 1.368(10) . ?
C14 C15 1.389(10) . ?
C20 C25 1.398(11) . ?
C20 C21 1.394(10) . ?
C34 H34 0.9500 . ?
C34 C33 1.385(10) . ?
C32 H32 0.9500 . ?
C32 C33 1.383(10) . ?
C32 C31 1.386(9) . ?
C10 C15 1.415(9) . ?
C62 H62 0.9500 . ?
C62 C63 1.390(10) . ?
C62 C61 1.400(10) . ?
C72 H72 0.9500 . ?
C72 C71 1.395(9) . ?
C72 C73 1.378(10) . ?
C33 H33 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.393(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.398(10) . ?
C44 C43 1.389(10) . ?
C45 H45 0.9500 . ?
C13 H13 0.9500 . ?
C30 C31 1.382(9) . ?
C50 C55 1.397(9) . ?
C50 C51 1.397(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.365(10) . ?
C54 C53 1.377(11) . ?
C55 H55 0.9500 . ?
C75 C74 1.388(9) . ?
C51 H51 0.9500 . ?
C51 C52 1.382(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.501(11) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 C63 1.493(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C77 C73 1.498(10) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(10) . ?
C53 H53 0.9500 . ?
C53 C52 1.372(11) . ?
C63 C64 1.399(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C65 1.509(9) . ?
C52 H52 0.9500 . ?
C61 C60 1.392(10) . ?
C43 H43 0.9500 . ?
C43 C42 1.359(10) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(11) . ?
C31 H31 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.399(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.496(13) . ?
C65 C60 1.400(9) . ?
C65 C64 1.396(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(11) . ?
C73 C74 1.385(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.513(11) . ?
C64 H64 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C74 H74 0.9500 . ?
C42 H42 0.9500 . ?
C23 H23 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 Cl1 92.04(15) . . ?
N1 Sb1 N2 159.5(2) . . ?
C10 Sb1 Cl1 93.44(17) . . ?
C10 Sb1 N1 79.7(2) . . ?
C10 Sb1 N2 79.8(2) . . ?
N2 Sb1 Cl1 89.73(14) . . ?
C50 P2 C40 107.3(3) . . ?
C50 P2 C15 111.8(3) . . ?
N2 P2 C40 117.1(3) . . ?
N2 P2 C50 113.0(3) . . ?
N2 P2 C15 103.2(3) . . ?
C15 P2 C40 104.1(3) . . ?
N1 P1 C11 102.1(3) . . ?
N1 P1 C20 115.8(3) . . ?
N1 P1 C30 112.9(3) . . ?
C11 P1 C20 107.7(3) . . ?
C30 P1 C11 110.2(3) . . ?
C30 P1 C20 107.9(3) . . ?
Cl5 Al1 Cl3 109.92(12) . . ?
Cl5 Al1 Cl4 109.75(12) . . ?
Cl5 Al1 Cl2 108.95(12) . . ?
Cl4 Al1 Cl3 108.85(12) . . ?
Cl4 Al1 Cl2 109.95(13) . . ?
Cl2 Al1 Cl3 109.42(13) . . ?
C1 O1 C4 109.0(6) . . ?
P1 N1 Sb1 119.7(3) . . ?
C60 N1 Sb1 115.9(4) . . ?
C60 N1 P1 121.5(4) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C30 119.5(7) . . ?
C30 C35 H35 120.2 . . ?
C12 C11 P1 121.2(5) . . ?
C10 C11 P1 118.3(5) . . ?
C10 C11 C12 120.4(6) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
C11 C12 H12 120.5 . . ?
C11 C12 C13 119.0(6) . . ?
C13 C12 H12 120.5 . . ?
C45 C40 P2 117.3(6) . . ?
C45 C40 C41 120.3(7) . . ?
C41 C40 P2 122.2(6) . . ?
C75 C70 N2 119.9(6) . . ?
C71 C70 N2 119.4(6) . . ?
C71 C70 C75 120.2(6) . . ?
C13 C14 H14 119.4 . . ?
C13 C14 C15 121.1(6) . . ?
C15 C14 H14 119.4 . . ?
C25 C20 P1 117.9(6) . . ?
C21 C20 P1 122.6(6) . . ?
C21 C20 C25 119.5(7) . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.2(7) . . ?
C33 C34 H34 119.9 . . ?
C33 C32 H32 120.2 . . ?
C33 C32 C31 119.6(7) . . ?
C31 C32 H32 120.2 . . ?
C11 C10 Sb1 119.9(5) . . ?
C11 C10 C15 120.2(6) . . ?
C15 C10 Sb1 119.7(5) . . ?
C63 C62 H62 118.6 . . ?
C63 C62 C61 122.7(7) . . ?
C61 C62 H62 118.7 . . ?
C71 C72 H72 118.4 . . ?
C73 C72 H72 118.4 . . ?
C73 C72 C71 123.2(7) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 C34 120.8(7) . . ?
C32 C33 H33 119.6 . . ?
C20 C25 H25 119.7 . . ?
C24 C25 C20 120.6(8) . . ?
C24 C25 H25 119.7 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 H44 120.0 . . ?
C43 C44 C45 120.0(8) . . ?
C40 C45 C44 118.7(8) . . ?
C40 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.5(6) . . ?
C14 C13 H13 119.7 . . ?
C35 C30 P1 118.5(5) . . ?
C31 C30 P1 121.3(5) . . ?
C31 C30 C35 119.8(6) . . ?
C55 C50 P2 118.8(6) . . ?
C55 C50 C51 118.1(6) . . ?
C51 C50 P2 122.8(5) . . ?
P2 N2 Sb1 118.9(3) . . ?
C70 N2 Sb1 109.5(4) . . ?
C70 N2 P2 127.9(5) . . ?
C55 C54 H54 120.0 . . ?
C55 C54 C53 119.9(7) . . ?
C53 C54 H54 120.0 . . ?
C50 C55 H55 119.3 . . ?
C54 C55 C50 121.4(7) . . ?
C54 C55 H55 119.3 . . ?
C70 C75 C78 121.1(6) . . ?
C74 C75 C78 120.6(6) . . ?
C74 C75 C70 118.3(6) . . ?
C70 C71 C76 123.1(6) . . ?
C72 C71 C76 119.1(6) . . ?
C72 C71 C70 117.8(6) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 C50 119.8(7) . . ?
C52 C51 H51 120.1 . . ?
O1 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
O1 C4 C3 106.6(7) . . ?
H4A C4 H4B 108.6 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
C40 C41 H41 120.2 . . ?
C42 C41 C40 119.6(7) . . ?
C42 C41 H41 120.2 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 119.9(7) . . ?
C52 C53 H53 120.0 . . ?
C14 C15 P2 122.9(5) . . ?
C14 C15 C10 118.7(6) . . ?
C10 C15 P2 118.4(5) . . ?
C62 C63 C67 122.3(7) . . ?
C62 C63 C64 116.9(6) . . ?
C64 C63 C67 120.8(7) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.8(8) . . ?
C53 C52 H52 119.6 . . ?
C62 C61 C66 117.3(6) . . ?
C60 C61 C66 124.3(6) . . ?
C60 C61 C62 118.4(6) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 C44 120.9(7) . . ?
C42 C43 H43 119.6 . . ?
C25 C24 H24 120.5 . . ?
C23 C24 C25 119.0(8) . . ?
C23 C24 H24 120.5 . . ?
C32 C31 H31 119.9 . . ?
C30 C31 C32 120.1(6) . . ?
C30 C31 H31 119.9 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(8) . . ?
C22 C21 H21 119.8 . . ?
O1 C1 H1A 110.4 . . ?
O1 C1 H1B 110.4 . . ?
O1 C1 C2 106.7(7) . . ?
H1A C1 H1B 108.6 . . ?
C2 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
C60 C65 C68 121.6(6) . . ?
C64 C65 C68 120.0(6) . . ?
C64 C65 C60 118.4(7) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.0(8) . . ?
C23 C22 H22 120.5 . . ?
C72 C73 C77 120.2(7) . . ?
C72 C73 C74 117.7(7) . . ?
C74 C73 C77 122.1(7) . . ?
C61 C60 N1 119.6(6) . . ?
C61 C60 C65 121.0(6) . . ?
C65 C60 N1 119.4(6) . . ?
C1 C2 H2A 111.2 . . ?
C1 C2 H2B 111.2 . . ?
C1 C2 C3 102.9(7) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
C63 C64 H64 118.7 . . ?
C65 C64 C63 122.5(7) . . ?
C65 C64 H64 118.7 . . ?
C4 C3 C2 101.6(7) . . ?
C4 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
C75 C74 H74 118.6 . . ?
C73 C74 C75 122.8(7) . . ?
C73 C74 H74 118.6 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(8) . . ?
C43 C42 H42 119.8 . . ?
C24 C23 C22 121.5(7) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N1 C60 C61 -74.5(7) . . . . ?
Sb1 N1 C60 C65 103.5(6) . . . . ?
Sb1 C10 C15 P2 0.6(7) . . . . ?
Sb1 C10 C15 C14 -176.7(5) . . . . ?
P2 C40 C45 C44 -172.1(6) . . . . ?
P2 C40 C41 C42 174.2(6) . . . . ?
P2 C50 C55 C54 171.3(6) . . . . ?
P2 C50 C51 C52 -171.9(6) . . . . ?
P1 N1 C60 C61 86.2(7) . . . . ?
P1 N1 C60 C65 -95.7(7) . . . . ?
P1 C11 C12 C13 -178.6(5) . . . . ?
P1 C11 C10 Sb1 -4.7(7) . . . . ?
P1 C11 C10 C15 179.5(5) . . . . ?
P1 C20 C25 C24 -179.6(6) . . . . ?
P1 C20 C21 C22 179.8(6) . . . . ?
P1 C30 C31 C32 172.9(5) . . . . ?
O1 C4 C3 C2 -30.7(9) . . . . ?
O1 C1 C2 C3 -28.9(10) . . . . ?
N1 P1 C11 C12 -179.9(5) . . . . ?
N1 P1 C11 C10 0.8(6) . . . . ?
N1 P1 C20 C25 49.2(8) . . . . ?
N1 P1 C20 C21 -130.0(7) . . . . ?
N1 P1 C30 C35 63.2(6) . . . . ?
N1 P1 C30 C31 -109.2(6) . . . . ?
C78 C75 C74 C73 178.5(7) . . . . ?
C35 C34 C33 C32 -0.3(11) . . . . ?
C35 C30 C31 C32 0.6(10) . . . . ?
C11 P1 N1 Sb1 3.3(4) . . . . ?
C11 P1 N1 C60 -156.7(5) . . . . ?
C11 P1 C20 C25 -64.3(7) . . . . ?
C11 P1 C20 C21 116.5(7) . . . . ?
C11 P1 C30 C35 176.6(5) . . . . ?
C11 P1 C30 C31 4.2(6) . . . . ?
C11 C12 C13 C14 -0.8(10) . . . . ?
C11 C10 C15 P2 176.4(5) . . . . ?
C11 C10 C15 C14 -0.9(9) . . . . ?
C66 C61 C60 N1 2.5(10) . . . . ?
C66 C61 C60 C65 -175.5(6) . . . . ?
C12 C11 C10 Sb1 176.0(5) . . . . ?
C12 C11 C10 C15 0.2(9) . . . . ?
C40 P2 C50 C55 65.2(6) . . . . ?
C40 P2 C50 C51 -121.4(6) . . . . ?
C40 P2 N2 Sb1 115.4(4) . . . . ?
C40 P2 N2 C70 -89.0(6) . . . . ?
C40 P2 C15 C14 52.9(6) . . . . ?
C40 P2 C15 C10 -124.3(5) . . . . ?
C40 C41 C42 C43 -2.3(11) . . . . ?
C70 C75 C74 C73 0.3(11) . . . . ?
C20 P1 N1 Sb1 -113.4(4) . . . . ?
C20 P1 N1 C60 86.6(6) . . . . ?
C20 P1 C11 C12 -57.5(6) . . . . ?
C20 P1 C11 C10 123.2(5) . . . . ?
C20 P1 C30 C35 -66.1(6) . . . . ?
C20 P1 C30 C31 121.5(6) . . . . ?
C20 C25 C24 C23 0.8(12) . . . . ?
C20 C21 C22 C23 -1.3(12) . . . . ?
C34 C35 C30 P1 -171.7(6) . . . . ?
C34 C35 C30 C31 0.8(10) . . . . ?
C10 C11 C12 C13 0.6(9) . . . . ?
C62 C63 C64 C65 0.3(10) . . . . ?
C62 C61 C60 N1 -177.2(6) . . . . ?
C62 C61 C60 C65 4.8(10) . . . . ?
C72 C73 C74 C75 1.3(11) . . . . ?
C33 C32 C31 C30 -1.8(10) . . . . ?
C25 C20 C21 C22 0.6(12) . . . . ?
C25 C24 C23 C22 -1.5(12) . . . . ?
C44 C43 C42 C41 2.3(11) . . . . ?
C45 C40 C41 C42 -0.1(11) . . . . ?
C45 C44 C43 C42 0.2(11) . . . . ?
C13 C14 C15 P2 -176.4(5) . . . . ?
C13 C14 C15 C10 0.8(10) . . . . ?
C30 P1 N1 Sb1 121.6(3) . . . . ?
C30 P1 N1 C60 -38.5(6) . . . . ?
C30 P1 C11 C12 59.9(6) . . . . ?
C30 P1 C11 C10 -119.3(5) . . . . ?
C30 P1 C20 C25 176.8(6) . . . . ?
C30 P1 C20 C21 -2.5(8) . . . . ?
C30 C35 C34 C33 -0.9(11) . . . . ?
C50 P2 C40 C45 -175.5(6) . . . . ?
C50 P2 C40 C41 10.1(7) . . . . ?
C50 P2 N2 Sb1 -119.2(3) . . . . ?
C50 P2 N2 C70 36.4(7) . . . . ?
C50 P2 C15 C14 -62.6(6) . . . . ?
C50 P2 C15 C10 120.2(5) . . . . ?
C50 C51 C52 C53 -0.6(12) . . . . ?
N2 P2 C40 C45 -47.3(7) . . . . ?
N2 P2 C40 C41 138.3(6) . . . . ?
N2 P2 C50 C55 -65.3(6) . . . . ?
N2 P2 C50 C51 108.0(6) . . . . ?
N2 P2 C15 C14 175.7(5) . . . . ?
N2 P2 C15 C10 -1.5(6) . . . . ?
N2 C70 C75 C78 -7.6(10) . . . . ?
N2 C70 C75 C74 170.6(6) . . . . ?
N2 C70 C71 C76 8.9(10) . . . . ?
N2 C70 C71 C72 -170.7(6) . . . . ?
C54 C53 C52 C51 0.6(13) . . . . ?
C55 C50 C51 C52 1.5(10) . . . . ?
C55 C54 C53 C52 -1.4(13) . . . . ?
C75 C70 N2 Sb1 -103.3(6) . . . . ?
C75 C70 N2 P2 99.3(7) . . . . ?
C75 C70 C71 C76 -178.6(6) . . . . ?
C75 C70 C71 C72 1.8(9) . . . . ?
C71 C70 N2 Sb1 69.3(6) . . . . ?
C71 C70 N2 P2 -88.2(8) . . . . ?
C71 C70 C75 C78 179.9(6) . . . . ?
C71 C70 C75 C74 -1.9(10) . . . . ?
C71 C72 C73 C77 177.0(7) . . . . ?
C71 C72 C73 C74 -1.4(11) . . . . ?
C51 C50 C55 C54 -2.3(10) . . . . ?
C4 O1 C1 C2 9.9(9) . . . . ?
C67 C63 C64 C65 -178.7(7) . . . . ?
C77 C73 C74 C75 -177.0(7) . . . . ?
C41 C40 C45 C44 2.4(11) . . . . ?
C53 C54 C55 C50 2.3(12) . . . . ?
C15 P2 C40 C45 65.8(6) . . . . ?
C15 P2 C40 C41 -108.5(7) . . . . ?
C15 P2 C50 C55 178.8(5) . . . . ?
C15 P2 C50 C51 -7.8(7) . . . . ?
C15 P2 N2 Sb1 1.7(4) . . . . ?
C15 P2 N2 C70 157.4(6) . . . . ?
C15 C14 C13 C12 0.0(10) . . . . ?
C63 C62 C61 C66 176.6(6) . . . . ?
C63 C62 C61 C60 -3.6(10) . . . . ?
C68 C65 C60 N1 -0.3(10) . . . . ?
C68 C65 C60 C61 177.7(7) . . . . ?
C68 C65 C64 C63 179.8(7) . . . . ?
C61 C62 C63 C67 -179.9(7) . . . . ?
C61 C62 C63 C64 1.1(10) . . . . ?
C43 C44 C45 C40 -2.5(11) . . . . ?
C31 C32 C33 C34 1.7(11) . . . . ?
C21 C20 C25 C24 -0.3(12) . . . . ?
C21 C22 C23 C24 1.8(12) . . . . ?
C1 O1 C4 C3 13.5(9) . . . . ?
C1 C2 C3 C4 35.7(10) . . . . ?
C73 C72 C71 C76 -179.8(7) . . . . ?
C73 C72 C71 C70 -0.1(10) . . . . ?
C60 C65 C64 C63 0.9(11) . . . . ?
C64 C65 C60 N1 178.5(6) . . . . ?
C64 C65 C60 C61 -3.5(10) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 144 electrons were 
found in a volume of 582Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[C4H8O] per Asymmetric Unit 
which account for 160 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.684 0.250 0.000 291.1 72.3 '2 THF'
2 -0.910 0.750 0.500 291.1 72.4 '2 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_siumbelia230614_0ma
_database_code_depnum_ccdc_archive 'CCDC 2446717'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H45 N2 P2 Sb, C4 H8 Al Cl3 O, 0.75(C4 H8 O)'
_chemical_formula_sum            'C55 H59 Al Cl3 N2 O1.75 P2 Sb'
_chemical_formula_weight         1093.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   24.7633(6)
_cell_length_b                   16.3853(4)
_cell_length_c                   26.2160(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10637.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      31.01
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.6362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0603 before and 0.0440 after correction.
The Ratio of minimum to maximum transmission is 0.8516.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            66916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.504
_diffrn_reflns_theta_min         2.062
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9395
_reflns_number_total             12226
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     620
_refine_ls_number_reflns         12226
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0545P)²+18.4957P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1301
_refine_ls_wR_factor_ref         0.1379
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Sb1-N1 \\sim Sb2-N1
 with sigma of 0.02
 Sb1-N2 \\sim Sb2-N2
 with sigma of 0.02
 Sb1-C10 \\sim Sb2-C10
 with sigma of 0.02
3. Others
 Sof(Sb2)=1-FVAR(1)
 Sof(Sb1)=FVAR(1)
 Fixed Sof: O2(0.75) C8(0.75) H8A(0.75) H8B(0.75) C7(0.75) H7A(0.75) H7B(0.75)
 C6(0.75) H6A(0.75) H6B(0.75) C5(0.75) H5A(0.75) H5B(0.75)
4.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C1(H1A,H1B), C2(H2A,H2B), C8(H8A,H8B), C3(H3A,H3B), C7(H7A,H7B),
 C6(H6A,H6B), C5(H5A,H5B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C12(H12), C13(H13), C31(H31), C64(H64), C51(H51), C21(H21),
 C25(H25), C55(H55), C52(H52), C35(H35), C62(H62), C22(H22), C54(H54), C74(H74),
  C24(H24), C53(H53), C32(H32), C33(H33), C41(H41), C23(H23), C72(H72),
 C44(H44), C34(H34), C45(H45), C43(H43), C42(H42)
4.c Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C67(H67A,H67B,
 H67C), C78(H78A,H78B,H78C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.43678(8) 0.47720(13) 0.31207(5) 0.0201(3) Uani 0.753(13) 1 d D . P A 1
Cl2 Cl 0.56553(4) 0.28266(6) 0.39778(4) 0.0343(2) Uani 1 1 d . . . . .
Cl3 Cl 0.70415(4) 0.24843(7) 0.45937(4) 0.0406(3) Uani 1 1 d . . . . .
Cl1 Cl 0.57362(4) 0.16005(7) 0.52408(4) 0.0389(3) Uani 1 1 d . . . . .
Al1 Al 0.61680(6) 0.20249(8) 0.45136(5) 0.0372(3) Uani 1 1 d . . . . .
N1 N 0.51556(12) 0.54664(18) 0.30232(10) 0.0210(6) Uani 1 1 d D . . . .
O1 O 0.62489(13) 0.09776(17) 0.41091(10) 0.0377(7) Uani 1 1 d . . . . .
N2 N 0.36605(12) 0.41410(19) 0.35400(11) 0.0244(7) Uani 1 1 d D . . . .
C14 C 0.42158(15) 0.5275(2) 0.47778(13) 0.0234(7) Uani 1 1 d . . . . .
H14 H 0.398117 0.510731 0.504459 0.028 Uiso 1 1 calc R U . . .
C12 C 0.49805(15) 0.6041(2) 0.44933(13) 0.0215(7) Uani 1 1 d . . . . .
H12 H 0.527004 0.640473 0.456237 0.026 Uiso 1 1 calc R U . . .
C30 C 0.60360(15) 0.5697(2) 0.37324(13) 0.0235(7) Uani 1 1 d . . . . .
C11 C 0.49119(14) 0.5732(2) 0.40037(12) 0.0194(7) Uani 1 1 d . . . . .
C10 C 0.44879(14) 0.5196(2) 0.38906(12) 0.0191(7) Uani 1 1 d D . . . .
C50 C 0.37542(15) 0.3380(2) 0.45333(13) 0.0228(7) Uani 1 1 d . . . . .
C13 C 0.46312(15) 0.5823(2) 0.48789(13) 0.0243(8) Uani 1 1 d . . . . .
H13 H 0.467387 0.604456 0.521127 0.029 Uiso 1 1 calc R U . . .
C31 C 0.61123(16) 0.4870(2) 0.38542(13) 0.0286(8) Uani 1 1 d . . . . .
H31 H 0.582648 0.449201 0.380456 0.034 Uiso 1 1 calc R U . . .
C20 C 0.53948(15) 0.7074(2) 0.34097(13) 0.0226(7) Uani 1 1 d . . . . .
C60 C 0.53062(15) 0.5554(2) 0.24973(13) 0.0234(7) Uani 1 1 d . . . . .
C64 C 0.58034(18) 0.5074(3) 0.17660(15) 0.0327(9) Uani 1 1 d . . . . .
H64 H 0.608150 0.474284 0.162633 0.039 Uiso 1 1 calc R U . . .
O2 O 0.38509(16) 0.6817(2) 0.33646(14) 0.0352(9) Uani 0.75 1 d . . P . .
C15 C 0.41430(14) 0.4973(2) 0.42859(13) 0.0198(7) Uani 1 1 d . . . . .
C61 C 0.50119(16) 0.6074(2) 0.21741(14) 0.0278(8) Uani 1 1 d . . . . .
C51 C 0.42712(15) 0.3050(2) 0.44817(14) 0.0256(8) Uani 1 1 d . . . . .
H51 H 0.451557 0.327549 0.424057 0.031 Uiso 1 1 calc R U . . .
C21 C 0.50428(16) 0.7589(2) 0.36666(13) 0.0250(8) Uani 1 1 d . . . . .
H21 H 0.480405 0.737320 0.391626 0.030 Uiso 1 1 calc R U . . .
C25 C 0.57492(16) 0.7395(2) 0.30425(13) 0.0268(8) Uani 1 1 d . . . . .
H25 H 0.599124 0.704694 0.286431 0.032 Uiso 1 1 calc R U . . .
C63 C 0.55028(18) 0.5563(2) 0.14432(14) 0.0329(9) Uani 1 1 d . . . . .
C55 C 0.33965(17) 0.3039(2) 0.48827(14) 0.0289(8) Uani 1 1 d . . . . .
H55 H 0.304462 0.326028 0.492306 0.035 Uiso 1 1 calc R U . . .
C65 C 0.57101(16) 0.5053(2) 0.22935(15) 0.0301(8) Uani 1 1 d . . . . .
C52 C 0.44284(17) 0.2398(2) 0.47792(16) 0.0316(9) Uani 1 1 d . . . . .
H52 H 0.478216 0.218065 0.474553 0.038 Uiso 1 1 calc R U . . .
C35 C 0.64533(16) 0.6248(3) 0.38140(15) 0.0321(9) Uani 1 1 d . . . . .
H35 H 0.640371 0.680883 0.373539 0.039 Uiso 1 1 calc R U . . .
C71 C 0.29301(16) 0.4295(3) 0.29169(15) 0.0335(9) Uani 1 1 d . . . . .
C62 C 0.51147(18) 0.6064(2) 0.16548(15) 0.0330(9) Uani 1 1 d . . . . .
H62 H 0.491206 0.641319 0.143766 0.040 Uiso 1 1 calc R U . . .
C22 C 0.50393(17) 0.8414(2) 0.35593(14) 0.0304(9) Uani 1 1 d . . . . .
H22 H 0.480021 0.876629 0.373810 0.037 Uiso 1 1 calc R U . . .
C40 C 0.29720(15) 0.4672(3) 0.43552(14) 0.0290(8) Uani 1 1 d . . . . .
C70 C 0.32789(16) 0.3783(2) 0.31937(13) 0.0261(8) Uani 1 1 d . . . . .
C54 C 0.35577(18) 0.2372(2) 0.51719(15) 0.0325(9) Uani 1 1 d . . . . .
H54 H 0.331034 0.212873 0.540337 0.039 Uiso 1 1 calc R U . . .
C74 C 0.29649(19) 0.2642(3) 0.26985(16) 0.0420(11) Uani 1 1 d . . . . .
H74 H 0.296964 0.207348 0.262857 0.050 Uiso 1 1 calc R U . . .
C24 C 0.57410(18) 0.8218(2) 0.29447(15) 0.0329(9) Uani 1 1 d . . . . .
H24 H 0.598536 0.844117 0.270257 0.039 Uiso 1 1 calc R U . . .
C53 C 0.40713(18) 0.2059(2) 0.51276(15) 0.0332(9) Uani 1 1 d . . . . .
H53 H 0.418084 0.161333 0.533474 0.040 Uiso 1 1 calc R U . . .
C32 C 0.66021(18) 0.4605(3) 0.40460(16) 0.0383(10) Uani 1 1 d . . . . .
H32 H 0.665548 0.404523 0.412539 0.046 Uiso 1 1 calc R U . . .
C66 C 0.45814(19) 0.6638(3) 0.23760(15) 0.0366(10) Uani 1 1 d . . . . .
H66A H 0.473782 0.699853 0.263515 0.055 Uiso 1 1 calc R U . . .
H66B H 0.429004 0.631525 0.252860 0.055 Uiso 1 1 calc R U . . .
H66C H 0.443628 0.696723 0.209559 0.055 Uiso 1 1 calc R U . . .
C75 C 0.32959(17) 0.2946(3) 0.30847(14) 0.0327(9) Uani 1 1 d . . . . .
C33 C 0.70143(18) 0.5165(3) 0.41213(16) 0.0418(11) Uani 1 1 d . . . . .
H33 H 0.735126 0.498268 0.425161 0.050 Uiso 1 1 calc R U . . .
C68 C 0.6029(2) 0.4472(3) 0.26178(17) 0.0497(13) Uani 1 1 d . . . . .
H68A H 0.624011 0.410770 0.239805 0.074 Uiso 1 1 calc R U . . .
H68B H 0.578191 0.414720 0.282782 0.074 Uiso 1 1 calc R U . . .
H68C H 0.627372 0.478054 0.283939 0.074 Uiso 1 1 calc R U . . .
C76 C 0.2888(2) 0.5188(3) 0.30269(17) 0.0445(11) Uani 1 1 d . . . . .
H76A H 0.273845 0.526759 0.336953 0.067 Uiso 1 1 calc R U . . .
H76B H 0.264961 0.544524 0.277516 0.067 Uiso 1 1 calc R U . . .
H76C H 0.324699 0.543675 0.300798 0.067 Uiso 1 1 calc R U . . .
C73 C 0.26280(19) 0.3144(3) 0.24121(16) 0.0475(13) Uani 1 1 d . . . . .
C41 C 0.29228(18) 0.5442(3) 0.45778(17) 0.0391(10) Uani 1 1 d . . . . .
H41 H 0.323622 0.576130 0.463930 0.047 Uiso 1 1 calc R U . . .
C23 C 0.53802(18) 0.8729(2) 0.31949(14) 0.0327(9) Uani 1 1 d . . . . .
H23 H 0.536907 0.929418 0.311465 0.039 Uiso 1 1 calc R U . . .
C72 C 0.26146(18) 0.3960(3) 0.25317(15) 0.0409(11) Uani 1 1 d . . . . .
H72 H 0.238090 0.430821 0.234407 0.049 Uiso 1 1 calc R U . . .
C44 C 0.20057(18) 0.4524(3) 0.44244(18) 0.0446(11) Uani 1 1 d . . . . .
H44 H 0.168795 0.420867 0.437427 0.053 Uiso 1 1 calc R U . . .
C34 C 0.69453(18) 0.5979(3) 0.40112(16) 0.0419(11) Uani 1 1 d . . . . .
H34 H 0.723063 0.635527 0.406908 0.050 Uiso 1 1 calc R U . . .
C45 C 0.25088(17) 0.4207(3) 0.42797(16) 0.0363(10) Uani 1 1 d . . . . .
H45 H 0.253337 0.367907 0.413149 0.044 Uiso 1 1 calc R U . . .
C4 C 0.6536(2) 0.0967(3) 0.36315(16) 0.0411(11) Uani 1 1 d . . . . .
H4A H 0.690200 0.119971 0.367438 0.049 Uiso 1 1 calc R U . . .
H4B H 0.634014 0.129185 0.337233 0.049 Uiso 1 1 calc R U . . .
C67 C 0.5597(2) 0.5555(3) 0.08760(16) 0.0462(12) Uani 1 1 d . . . . .
H67A H 0.588970 0.593359 0.079113 0.069 Uiso 1 1 calc R U . . .
H67B H 0.526601 0.572342 0.069998 0.069 Uiso 1 1 calc R U . . .
H67C H 0.569613 0.500252 0.076745 0.069 Uiso 1 1 calc R U . . .
C78 C 0.3669(2) 0.2377(3) 0.33670(18) 0.0467(12) Uani 1 1 d . . . . .
H78A H 0.403002 0.262105 0.338751 0.070 Uiso 1 1 calc R U . . .
H78B H 0.369076 0.185567 0.318476 0.070 Uiso 1 1 calc R U . . .
H78C H 0.353015 0.228391 0.371200 0.070 Uiso 1 1 calc R U . . .
C43 C 0.1971(2) 0.5277(3) 0.46353(19) 0.0494(12) Uani 1 1 d . . . . .
H43 H 0.162682 0.548169 0.473262 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6030(2) 0.0174(3) 0.42045(17) 0.0437(11) Uani 1 1 d . . . . .
H1A H 0.566488 0.011749 0.405517 0.052 Uiso 1 1 calc R U . . .
H1B H 0.601061 0.006054 0.457499 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6425(2) -0.0388(3) 0.39459(18) 0.0436(11) Uani 1 1 d . . . . .
H2A H 0.625614 -0.091865 0.386100 0.052 Uiso 1 1 calc R U . . .
H2B H 0.674693 -0.048510 0.416203 0.052 Uiso 1 1 calc R U . . .
C42 C 0.2416(2) 0.5744(3) 0.47105(19) 0.0502(13) Uani 1 1 d . . . . .
H42 H 0.238233 0.627507 0.485288 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3574(2) 0.6735(3) 0.38334(19) 0.0292(11) Uani 0.75 1 d . . P . .
H8A H 0.382627 0.682084 0.412166 0.035 Uiso 0.75 1 calc R U P . .
H8B H 0.341770 0.618121 0.386318 0.035 Uiso 0.75 1 calc R U P . .
C3 C 0.6571(2) 0.0084(3) 0.34680(19) 0.0539(14) Uani 1 1 d . . . . .
H3A H 0.694045 -0.005274 0.335183 0.065 Uiso 1 1 calc R U . . .
H3B H 0.631300 -0.003258 0.318899 0.065 Uiso 1 1 calc R U . . .
C7 C 0.3135(2) 0.7365(3) 0.3845(2) 0.0328(12) Uani 0.75 1 d . . P . .
H7A H 0.306931 0.756554 0.419537 0.039 Uiso 0.75 1 calc R U P . .
H7B H 0.279361 0.714852 0.370164 0.039 Uiso 0.75 1 calc R U P . .
C6 C 0.3371(2) 0.8024(3) 0.3509(2) 0.0350(13) Uani 0.75 1 d . . P . .
H6A H 0.308594 0.837031 0.335751 0.042 Uiso 0.75 1 calc R U P . .
H6B H 0.362807 0.837229 0.370017 0.042 Uiso 0.75 1 calc R U P . .
C77 C 0.2300(2) 0.2802(5) 0.1971(2) 0.0721(19) Uani 1 1 d . . . . .
H77A H 0.194957 0.307713 0.195568 0.108 Uiso 1 1 calc R U . . .
H77B H 0.224509 0.221497 0.202158 0.108 Uiso 1 1 calc R U . . .
H77C H 0.249558 0.289166 0.165040 0.108 Uiso 1 1 calc R U . . .
C5 C 0.3651(3) 0.7529(4) 0.3115(2) 0.0444(16) Uani 0.75 1 d . . P . .
H5A H 0.339707 0.737693 0.283980 0.053 Uiso 0.75 1 calc R U P . .
H5B H 0.395309 0.784322 0.296365 0.053 Uiso 0.75 1 calc R U P . .
P2 P 0.36088(4) 0.42628(6) 0.41435(3) 0.02100(19) Uani 1 1 d . . . . .
P1 P 0.53787(4) 0.59848(5) 0.35003(3) 0.01884(18) Uani 1 1 d . . . . .
Sb2 Sb 0.4486(4) 0.4539(8) 0.3193(2) 0.0322(14) Uani 0.247(13) 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
SB1a N1 2.273(3) . ?
SB1a N2 2.312(3) . ?
SB1a C10 2.155(3) . ?
Cl2 Al1 2.3044(17) . ?
Cl3 Al1 2.2998(18) . ?
Cl1 Al1 2.2938(17) . ?
Al1 O1 2.027(3) . ?
N1 C60 1.435(4) . ?
N1 P1 1.610(3) . ?
N1 Sb2 2.293(5) . ?
O1 C4 1.440(5) . ?
O1 C1 1.446(5) . ?
N2 C70 1.436(4) . ?
N2 P2 1.600(3) . ?
N2 Sb2 2.330(4) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(5) . ?
C14 C15 1.393(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.390(5) . ?
C12 C13 1.378(5) . ?
C30 C31 1.405(5) . ?
C30 C35 1.388(5) . ?
C30 P1 1.801(4) . ?
C11 C10 1.400(5) . ?
C11 P1 1.803(3) . ?
C10 C15 1.392(5) . ?
C10 Sb2 2.121(4) . ?
C50 C51 1.396(5) . ?
C50 C55 1.391(5) . ?
C50 P2 1.808(4) . ?
C13 H13 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.383(6) . ?
C20 C21 1.387(5) . ?
C20 C25 1.405(5) . ?
C20 P1 1.802(4) . ?
C60 C61 1.406(5) . ?
C60 C65 1.400(5) . ?
C64 H64 0.9500 . ?
C64 C63 1.382(6) . ?
C64 C65 1.402(5) . ?
O2 C8 1.413(6) . ?
O2 C5 1.427(6) . ?
C15 P2 1.801(4) . ?
C61 C62 1.385(5) . ?
C61 C66 1.507(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.378(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.373(5) . ?
C63 C62 1.381(6) . ?
C63 C67 1.505(5) . ?
C55 H55 0.9500 . ?
C55 C54 1.388(5) . ?
C65 C68 1.501(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(6) . ?
C71 C70 1.406(6) . ?
C71 C76 1.495(6) . ?
C71 C72 1.390(6) . ?
C62 H62 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.375(5) . ?
C40 C41 1.395(6) . ?
C40 C45 1.392(6) . ?
C40 P2 1.801(4) . ?
C70 C75 1.401(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.376(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.395(6) . ?
C74 C73 1.392(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.389(6) . ?
C53 H53 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.387(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C75 C78 1.508(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C73 C72 1.373(7) . ?
C73 C77 1.521(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.393(6) . ?
C23 H23 0.9500 . ?
C72 H72 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.402(6) . ?
C44 C43 1.355(7) . ?
C34 H34 0.9500 . ?
C45 H45 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.510(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C42 1.358(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.517(7) . ?
C42 H42 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.499(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C6 1.511(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.485(8) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl3 Al1 Cl2 112.79(7) . . ?
Cl1 Al1 Cl2 114.99(7) . . ?
Cl1 Al1 Cl3 117.50(7) . . ?
N1 SB2b N2 153.6(5) . . ?
N1 SB1a N2 158.07(12) . . ?
O1 Al1 Cl2 102.60(11) . . ?
O1 Al1 Cl3 103.42(11) . . ?
O1 Al1 Cl1 102.95(10) . . ?
C60 N1 Sb1 112.4(2) . . ?
C60 N1 P1 127.2(2) . . ?
C60 N1 Sb2 116.2(2) . . ?
P1 N1 Sb1 118.12(15) . . ?
P1 N1 Sb2 116.53(17) . . ?
C4 O1 Al1 120.9(3) . . ?
C4 O1 C1 108.9(3) . . ?
C1 O1 Al1 130.1(2) . . ?
C70 N2 Sb1 112.4(2) . . ?
C70 N2 P2 128.6(3) . . ?
C70 N2 Sb2 116.4(2) . . ?
P2 N2 Sb1 118.36(16) . . ?
P2 N2 Sb2 114.9(2) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(3) . . ?
C15 C14 H14 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C13 C12 C11 120.4(3) . . ?
C31 C30 P1 116.8(3) . . ?
C35 C30 C31 119.4(4) . . ?
C35 C30 P1 123.7(3) . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 P1 120.9(3) . . ?
C10 C11 P1 118.0(2) . . ?
C11 C10 Sb1 120.3(2) . . ?
C11 C10 Sb2 120.2(2) . . ?
C15 C10 Sb1 121.8(3) . . ?
C15 C10 C11 117.9(3) . . ?
C15 C10 Sb2 120.4(3) . . ?
C51 C50 P2 116.0(3) . . ?
C55 C50 C51 119.5(3) . . ?
C55 C50 P2 124.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 H13 120.3 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(4) . . ?
C10 SB2b N1 80.18(17) . . ?
C32 C31 H31 119.9 . . ?
C10 SB1a N1 79.94(12) . . ?
C10 SB2b N2 78.94(16) . . ?
C10 SB1a N2 78.68(12) . . ?
C21 C20 C25 119.9(3) . . ?
C21 C20 P1 121.6(3) . . ?
C25 C20 P1 118.3(3) . . ?
C61 C60 N1 120.3(3) . . ?
C65 C60 N1 119.6(3) . . ?
C65 C60 C61 119.7(3) . . ?
C63 C64 H64 119.0 . . ?
C63 C64 C65 121.9(4) . . ?
C65 C64 H64 119.0 . . ?
C8 O2 C5 107.9(4) . . ?
C14 C15 P2 121.1(3) . . ?
C10 C15 C14 121.1(3) . . ?
C10 C15 P2 117.8(3) . . ?
C60 C61 C66 121.8(3) . . ?
C62 C61 C60 119.3(4) . . ?
C62 C61 C66 118.8(4) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C20 C25 H25 120.5 . . ?
C24 C25 C20 119.1(4) . . ?
C24 C25 H25 120.5 . . ?
C64 C63 C67 121.1(4) . . ?
C62 C63 C64 118.3(4) . . ?
C62 C63 C67 120.6(4) . . ?
C50 C55 H55 120.2 . . ?
C54 C55 C50 119.5(4) . . ?
C54 C55 H55 120.2 . . ?
C60 C65 C64 118.7(4) . . ?
C60 C65 C68 122.1(4) . . ?
C64 C65 C68 119.2(4) . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.2(4) . . ?
C53 C52 H52 119.9 . . ?
C30 C35 H35 119.9 . . ?
C30 C35 C34 120.1(4) . . ?
C34 C35 H35 119.9 . . ?
C70 C71 C76 121.9(4) . . ?
C72 C71 C70 119.0(4) . . ?
C72 C71 C76 119.2(4) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 C61 122.0(4) . . ?
C63 C62 H62 119.0 . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.9 . . ?
C41 C40 P2 122.8(3) . . ?
C45 C40 C41 118.9(4) . . ?
C45 C40 P2 118.3(3) . . ?
C71 C70 N2 119.1(3) . . ?
C75 C70 N2 120.6(4) . . ?
C75 C70 C71 119.8(4) . . ?
C55 C54 H54 119.6 . . ?
C53 C54 C55 120.8(4) . . ?
C53 C54 H54 119.6 . . ?
C75 C74 H74 118.9 . . ?
C73 C74 H74 118.9 . . ?
C73 C74 C75 122.2(4) . . ?
C25 C24 H24 119.6 . . ?
C25 C24 C23 120.9(4) . . ?
C23 C24 H24 119.6 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.1 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.3(4) . . ?
C33 C32 H32 120.4 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C70 C75 C78 121.6(4) . . ?
C74 C75 C70 118.7(4) . . ?
C74 C75 C78 119.7(4) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 H33 119.3 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C74 C73 C77 120.8(5) . . ?
C72 C73 C74 117.8(4) . . ?
C72 C73 C77 121.4(5) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.3(4) . . ?
C42 C41 H41 119.8 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C71 C72 H72 118.8 . . ?
C73 C72 C71 122.5(4) . . ?
C73 C72 H72 118.8 . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.3(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 C35 119.5(4) . . ?
C33 C34 H34 120.2 . . ?
C40 C45 C44 119.4(4) . . ?
C40 C45 H45 120.3 . . ?
C44 C45 H45 120.3 . . ?
O1 C4 H4A 110.4 . . ?
O1 C4 H4B 110.4 . . ?
O1 C4 C3 106.7(4) . . ?
H4A C4 H4B 108.6 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C44 C43 H43 119.3 . . ?
C44 C43 C42 121.4(5) . . ?
C42 C43 H43 119.3 . . ?
O1 C1 H1A 111.0 . . ?
O1 C1 H1B 111.0 . . ?
O1 C1 C2 103.7(4) . . ?
H1A C1 H1B 109.0 . . ?
C2 C1 H1A 111.0 . . ?
C2 C1 H1B 111.0 . . ?
C1 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C1 C2 C3 102.4(4) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.7(5) . . ?
C43 C42 H42 120.2 . . ?
O2 C8 H8A 110.2 . . ?
O2 C8 H8B 110.2 . . ?
O2 C8 C7 107.7(4) . . ?
H8A C8 H8B 108.5 . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C4 C3 C2 103.9(4) . . ?
C4 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
C8 C7 H7A 111.5 . . ?
C8 C7 H7B 111.5 . . ?
C8 C7 C6 101.5(4) . . ?
H7A C7 H7B 109.3 . . ?
C6 C7 H7A 111.5 . . ?
C6 C7 H7B 111.5 . . ?
C7 C6 H6A 111.5 . . ?
C7 C6 H6B 111.5 . . ?
H6A C6 H6B 109.3 . . ?
C5 C6 C7 101.3(5) . . ?
C5 C6 H6A 111.5 . . ?
C5 C6 H6B 111.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O2 C5 C6 106.8(4) . . ?
O2 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
H5A C5 H5B 108.6 . . ?
N2 P2 C50 116.31(17) . . ?
N2 P2 C15 103.10(16) . . ?
N2 P2 C40 114.91(17) . . ?
C15 P2 C50 104.70(16) . . ?
C15 P2 C40 109.78(18) . . ?
C40 P2 C50 107.37(18) . . ?
N1 P1 C30 115.78(16) . . ?
N1 P1 C11 103.15(16) . . ?
N1 P1 C20 115.35(16) . . ?
C30 P1 C11 105.78(16) . . ?
C30 P1 C20 106.49(18) . . ?
C20 P1 C11 109.78(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
SB2b N1 C60 C61 84.2(6) . . . . ?
SB1a N1 C60 C61 70.5(4) . . . . ?
SB2b N1 C60 C65 -88.9(6) . . . . ?
SB1a N1 C60 C65 -102.5(4) . . . . ?
SB2b C10 C15 C14 166.1(6) . . . . ?
SB1a C10 C15 C14 -177.8(3) . . . . ?
SB2b C10 C15 P2 -12.6(6) . . . . ?
SB1a C10 C15 P2 3.6(4) . . . . ?
SB2b N2 C70 C71 -86.6(6) . . . . ?
SB1a N2 C70 C71 -73.3(4) . . . . ?
SB2b N2 C70 C75 85.6(6) . . . . ?
SB1a N2 C70 C75 99.0(4) . . . . ?
Al1 O1 C4 C3 173.8(3) . . . . ?
Al1 O1 C1 C2 -153.6(3) . . . . ?
C12 C11 C10 SB2b -166.9(6) . . . . ?
C12 C11 C10 SB1a 177.0(3) . . . . ?
P1 C11 C10 SB1a -4.8(4) . . . . ?
P1 C11 C10 SB2b 11.3(6) . . . . ?
N1 C60 C61 C62 -171.0(3) . . . . ?
SB2b N2 P2 C50 -95.9(5) . . . . ?
SB1a N2 P2 C50 -109.6(2) . . . . ?
SB2b N2 P2 C15 18.1(5) . . . . ?
SB1a N2 P2 C15 4.3(2) . . . . ?
SB2b N2 P2 C40 137.5(5) . . . . ?
SB1a N2 P2 C40 123.7(2) . . . . ?
N1 C60 C61 C66 8.2(6) . . . . ?
N1 C60 C65 C64 172.0(3) . . . . ?
N1 C60 C65 C68 -5.5(6) . . . . ?
O1 C4 C3 C2 -14.9(5) . . . . ?
O1 C1 C2 C3 -38.0(5) . . . . ?
N2 C70 C75 C74 -171.8(4) . . . . ?
N2 C70 C75 C78 6.9(6) . . . . ?
C14 C15 P2 N2 176.4(3) . . . . ?
C14 C15 P2 C50 -61.5(3) . . . . ?
C14 C15 P2 C40 53.5(3) . . . . ?
C12 C11 C10 C15 -1.1(5) . . . . ?
C12 C11 P1 N1 177.6(3) . . . . ?
C12 C11 P1 C30 55.5(3) . . . . ?
C12 C11 P1 C20 -59.0(3) . . . . ?
C30 C31 C32 C33 0.6(6) . . . . ?
C30 C35 C34 C33 0.3(6) . . . . ?
C11 C12 C13 C14 1.5(5) . . . . ?
C11 C10 C15 C14 0.3(5) . . . . ?
C11 C10 C15 P2 -178.4(2) . . . . ?
C10 C11 P1 N1 -0.6(3) . . . . ?
C10 C11 P1 C30 -122.6(3) . . . . ?
C10 C11 P1 C20 122.9(3) . . . . ?
C10 C15 P2 N2 -4.9(3) . . . . ?
C10 C15 P2 C50 117.2(3) . . . . ?
C10 C15 P2 C40 -127.8(3) . . . . ?
C50 C51 C52 C53 0.8(6) . . . . ?
C50 C55 C54 C53 1.8(6) . . . . ?
C13 C14 C15 C10 1.3(5) . . . . ?
C13 C14 C15 P2 180.0(3) . . . . ?
C13 C12 C11 C10 0.2(5) . . . . ?
C13 C12 C11 P1 -177.9(3) . . . . ?
C31 C30 C35 C34 0.5(6) . . . . ?
C31 C30 P1 N1 -53.1(3) . . . . ?
C31 C30 P1 C11 60.4(3) . . . . ?
C31 C30 P1 C20 177.2(3) . . . . ?
C31 C32 C33 C34 0.3(6) . . . . ?
C20 C21 C22 C23 0.6(6) . . . . ?
C20 C25 C24 C23 -1.5(6) . . . . ?
C60 N1 P1 C30 -78.2(3) . . . . ?
C60 N1 P1 C11 166.8(3) . . . . ?
C60 N1 P1 C20 47.1(4) . . . . ?
C60 C61 C62 C63 -0.6(6) . . . . ?
C64 C63 C62 C61 -1.6(6) . . . . ?
O2 C8 C7 C6 -28.3(6) . . . . ?
C15 C14 C13 C12 -2.2(5) . . . . ?
C61 C60 C65 C64 -1.2(6) . . . . ?
C61 C60 C65 C68 -178.6(4) . . . . ?
C51 C50 C55 C54 -0.5(5) . . . . ?
C51 C50 P2 N2 59.3(3) . . . . ?
C51 C50 P2 C15 -53.7(3) . . . . ?
C51 C50 P2 C40 -170.4(3) . . . . ?
C51 C52 C53 C54 0.6(6) . . . . ?
C21 C20 C25 C24 0.1(6) . . . . ?
C21 C20 P1 N1 109.6(3) . . . . ?
C21 C20 P1 C30 -120.5(3) . . . . ?
C21 C20 P1 C11 -6.4(4) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C25 C20 C21 C22 0.3(6) . . . . ?
SB1a N1 P1 C30 120.4(2) . . . . ?
SB2b N1 P1 C30 105.9(5) . . . . ?
SB2b N1 P1 C11 -9.2(5) . . . . ?
SB1a N1 P1 C11 5.4(2) . . . . ?
C25 C20 P1 N1 -66.0(3) . . . . ?
C25 C20 P1 C30 64.0(3) . . . . ?
C25 C20 P1 C11 178.1(3) . . . . ?
C25 C24 C23 C22 2.4(7) . . . . ?
C63 C64 C65 C60 -1.2(6) . . . . ?
C63 C64 C65 C68 176.4(4) . . . . ?
C55 C50 C51 C52 -0.8(5) . . . . ?
C55 C50 P2 N2 -122.9(3) . . . . ?
C55 C50 P2 C15 124.1(3) . . . . ?
C55 C50 P2 C40 7.4(4) . . . . ?
C55 C54 C53 C52 -1.9(6) . . . . ?
C65 C60 C61 C62 2.0(6) . . . . ?
C65 C60 C61 C66 -178.7(4) . . . . ?
C65 C64 C63 C62 2.5(6) . . . . ?
C65 C64 C63 C67 -177.9(4) . . . . ?
C35 C30 C31 C32 -1.0(5) . . . . ?
C35 C30 P1 N1 129.5(3) . . . . ?
C35 C30 P1 C11 -117.0(3) . . . . ?
C35 C30 P1 C20 -0.2(4) . . . . ?
C71 C70 C75 C74 0.4(6) . . . . ?
C71 C70 C75 C78 179.1(4) . . . . ?
C40 C41 C42 C43 1.9(7) . . . . ?
C70 N2 P2 C50 80.6(4) . . . . ?
C70 N2 P2 C15 -165.5(3) . . . . ?
C70 N2 P2 C40 -46.1(4) . . . . ?
C70 C71 C72 C73 0.4(7) . . . . ?
C74 C73 C72 C71 1.3(7) . . . . ?
C32 C33 C34 C35 -0.8(7) . . . . ?
C66 C61 C62 C63 -179.9(4) . . . . ?
C75 C74 C73 C72 -2.2(7) . . . . ?
C75 C74 C73 C77 175.9(4) . . . . ?
C76 C71 C70 N2 -9.1(6) . . . . ?
C76 C71 C70 C75 178.5(4) . . . . ?
C76 C71 C72 C73 -179.4(4) . . . . ?
C73 C74 C75 C70 1.4(6) . . . . ?
C73 C74 C75 C78 -177.4(4) . . . . ?
C41 C40 C45 C44 0.6(6) . . . . ?
C41 C40 P2 N2 -113.6(4) . . . . ?
C41 C40 P2 C50 115.3(4) . . . . ?
C41 C40 P2 C15 2.0(4) . . . . ?
C72 C71 C70 N2 171.1(4) . . . . ?
C72 C71 C70 C75 -1.2(6) . . . . ?
C44 C43 C42 C41 -1.2(8) . . . . ?
C45 C40 C41 C42 -1.5(6) . . . . ?
C45 C40 P2 N2 64.6(4) . . . . ?
C45 C40 P2 C50 -66.5(3) . . . . ?
C45 C40 P2 C15 -179.7(3) . . . . ?
C45 C44 C43 C42 0.3(8) . . . . ?
C4 O1 C1 C2 29.9(5) . . . . ?
C67 C63 C62 C61 178.8(4) . . . . ?
C43 C44 C45 C40 0.1(7) . . . . ?
C1 O1 C4 C3 -9.3(5) . . . . ?
C1 C2 C3 C4 32.2(5) . . . . ?
C8 O2 C5 C6 17.4(7) . . . . ?
C8 C7 C6 C5 37.1(6) . . . . ?
C7 C6 C5 O2 -34.4(6) . . . . ?
C77 C73 C72 C71 -176.8(5) . . . . ?
C5 O2 C8 C7 7.4(6) . . . . ?
P2 N2 C70 C71 97.0(4) . . . . ?
P2 N2 C70 C75 -90.7(4) . . . . ?
P2 C50 C51 C52 177.1(3) . . . . ?
P2 C50 C55 C54 -178.2(3) . . . . ?
P2 C40 C41 C42 176.7(4) . . . . ?
P2 C40 C45 C44 -177.7(3) . . . . ?
P1 N1 C60 C61 -91.8(4) . . . . ?
P1 N1 C60 C65 95.2(4) . . . . ?
P1 C30 C31 C32 -178.5(3) . . . . ?
P1 C30 C35 C34 177.8(3) . . . . ?
P1 C11 C10 C15 177.1(2) . . . . ?
P1 C20 C21 C22 -175.1(3) . . . . ?
SB2b N1 P1 C20 -128.9(5) . . . . ?
SB1a N1 P1 C20 -114.3(2) . . . . ?
P1 C20 C25 C24 175.7(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_meyerf230708_0m
_database_code_depnum_ccdc_archive 'CCDC 2446718'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H48 B N2 P2 Sb, 2.5[C4H8O]'
_chemical_formula_sum            'C58 H68 B N2 O2.50 P2 Sb'
_chemical_formula_weight         1027.64
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
B B 0.0013 0.0007 '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'
P P 0.1023 0.0942 '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'

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

_cell_length_a                   37.562(2)
_cell_length_b                   13.2376(6)
_cell_length_c                   20.6432(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.313(2)
_cell_angle_gamma                90
_cell_volume                     9945.8(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9986
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.666
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0855 before and 0.0725 after correction.
The Ratio of minimum to maximum transmission is 0.9100.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4288
_exptl_crystal_size_max          0.447
_exptl_crystal_size_mid          0.345
_exptl_crystal_size_min          0.291
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            113700
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.059
_diffrn_reflns_theta_max         25.059
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7060
_reflns_number_total             8819
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.467
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8819
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0378
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0658P)²+12.6954P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C14(H14), C22(H22), C42(H42), C13(H13), C45(H45), C12(H12),
 C44(H44), C23(H23), C55(H55), C31(H31), C53(H53), C32(H32), C25(H25), C21(H21),
  C41(H41), C52(H52), C35(H35), C54(H54), C24(H24), C34(H34), C33(H33),
 C51(H51), C74(H74), C62(H62), C64(H64), C72(H72)
2.b Idealised Me refined as rotating group:
 C66(H66A,H66B,H66C), C76(H76A,H76B,H76C), C78(H78A,H78B,H78C), C68(H68A,H68B,
 H68C), C67(H67A,H67B,H67C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb1 Sb 0.36267(2) 0.71183(2) 0.40945(2) 0.03257(9) Uani 1 1 d . . . . .
P1 P 0.34562(2) 0.94303(7) 0.46560(4) 0.0302(2) Uani 1 1 d . . . . .
P2 P 0.32174(2) 0.53670(7) 0.48539(4) 0.0308(2) Uani 1 1 d . . . . .
N2 N 0.35092(7) 0.5466(2) 0.44192(13) 0.0325(6) Uani 1 1 d . . . . .
N1 N 0.36864(7) 0.8870(2) 0.42123(13) 0.0321(6) Uani 1 1 d . . . . .
C43 C 0.21298(9) 0.3991(3) 0.36510(17) 0.0381(8) Uani 1 1 d . . . . .
H43 H 0.191256 0.368799 0.338791 0.046 Uiso 1 1 calc R U . . .
C14 C 0.29111(9) 0.6835(3) 0.55148(16) 0.0320(7) Uani 1 1 d . . . . .
H14 H 0.279216 0.629329 0.567790 0.038 Uiso 1 1 calc R U . . .
C22 C 0.25063(9) 1.0251(3) 0.33476(17) 0.0403(9) Uani 1 1 d . . . . .
H22 H 0.231332 0.990961 0.304128 0.048 Uiso 1 1 calc R U . . .
C42 C 0.23198(9) 0.4687(3) 0.33682(18) 0.0405(9) Uani 1 1 d . . . . .
H42 H 0.222776 0.487532 0.291353 0.049 Uiso 1 1 calc R U . . .
C13 C 0.28573(9) 0.7822(2) 0.57007(17) 0.0316(7) Uani 1 1 d . . . . .
H13 H 0.270678 0.795594 0.599890 0.038 Uiso 1 1 calc R U . . .
C45 C 0.25791(9) 0.4169(3) 0.46992(17) 0.0335(8) Uani 1 1 d . . . . .
H45 H 0.266339 0.400351 0.515957 0.040 Uiso 1 1 calc R U . . .
C12 C 0.30247(9) 0.8604(3) 0.54478(16) 0.0320(7) Uani 1 1 d . . . . .
H12 H 0.298468 0.928003 0.556637 0.038 Uiso 1 1 calc R U . . .
C44 C 0.22565(9) 0.3736(3) 0.43201(17) 0.0368(8) Uani 1 1 d . . . . .
H44 H 0.212392 0.326712 0.451905 0.044 Uiso 1 1 calc R U . . .
C23 C 0.24979(10) 1.1289(3) 0.33982(17) 0.0420(9) Uani 1 1 d . . . . .
H23 H 0.230054 1.166216 0.312610 0.050 Uiso 1 1 calc R U . . .
C55 C 0.34219(9) 0.4947(3) 0.62352(17) 0.0392(8) Uani 1 1 d . . . . .
H55 H 0.339280 0.564526 0.631432 0.047 Uiso 1 1 calc R U . . .
C50 C 0.33597(9) 0.4580(3) 0.55851(16) 0.0325(7) Uani 1 1 d . . . . .
C31 C 0.37914(9) 1.0056(3) 0.59688(16) 0.0346(8) Uani 1 1 d . . . . .
H31 H 0.365052 0.955221 0.611912 0.041 Uiso 1 1 calc R U . . .
C30 C 0.37387(9) 1.0236(3) 0.52854(16) 0.0311(7) Uani 1 1 d . . . . .
C40 C 0.27789(9) 0.4842(3) 0.44099(16) 0.0325(7) Uani 1 1 d . . . . .
C26 C 0.30781(9) 1.0197(3) 0.42025(16) 0.0325(7) Uani 1 1 d . . . . .
C11 C 0.32528(8) 0.8413(3) 0.50189(16) 0.0294(7) Uani 1 1 d . . . . .
C53 C 0.35747(10) 0.3264(3) 0.6663(2) 0.0440(9) Uani 1 1 d . . . . .
H53 H 0.364465 0.281554 0.703171 0.053 Uiso 1 1 calc R U . . .
C32 C 0.40505(10) 1.0615(3) 0.64324(17) 0.0399(8) Uani 1 1 d . . . . .
H32 H 0.408405 1.049245 0.689699 0.048 Uiso 1 1 calc R U . . .
C25 C 0.30669(9) 1.1245(3) 0.42495(16) 0.0346(8) Uani 1 1 d . . . . .
H25 H 0.325732 1.159156 0.455785 0.042 Uiso 1 1 calc R U . . .
C60 C 0.39887(9) 0.9316(3) 0.40066(16) 0.0352(8) Uani 1 1 d . . . . .
C66 C 0.35521(10) 1.0070(3) 0.29790(17) 0.0418(9) Uani 1 1 d . . . . .
H66A H 0.339880 0.946922 0.297211 0.063 Uiso 1 1 calc R U . . .
H66B H 0.356657 1.022996 0.252268 0.063 Uiso 1 1 calc R U . . .
H66C H 0.344357 1.064196 0.316317 0.063 Uiso 1 1 calc R U . . .
C21 C 0.27954(9) 0.9698(3) 0.37420(17) 0.0372(8) Uani 1 1 d . . . . .
H21 H 0.280125 0.898438 0.369906 0.045 Uiso 1 1 calc R U . . .
C41 C 0.26430(9) 0.5113(3) 0.37388(16) 0.0347(8) Uani 1 1 d . . . . .
H41 H 0.277209 0.558894 0.353805 0.042 Uiso 1 1 calc R U . . .
C52 C 0.35200(10) 0.2901(3) 0.60156(19) 0.0407(9) Uani 1 1 d . . . . .
H52 H 0.355568 0.220441 0.594043 0.049 Uiso 1 1 calc R U . . .
C61 C 0.39327(9) 0.9869(3) 0.34084(17) 0.0364(8) Uani 1 1 d . . . . .
C35 C 0.39483(9) 1.0991(3) 0.50780(17) 0.0355(8) Uani 1 1 d . . . . .
H35 H 0.391409 1.112819 0.461486 0.043 Uiso 1 1 calc R U . . .
C54 C 0.35271(11) 0.4277(3) 0.67681(19) 0.0467(9) Uani 1 1 d . . . . .
H54 H 0.356696 0.452370 0.721254 0.056 Uiso 1 1 calc R U . . .
C24 C 0.27781(10) 1.1786(3) 0.38471(18) 0.0400(8) Uani 1 1 d . . . . .
H24 H 0.277311 1.250172 0.388051 0.048 Uiso 1 1 calc R U . . .
C34 C 0.42065(10) 1.1543(3) 0.55471(18) 0.0401(8) Uani 1 1 d . . . . .
H34 H 0.434712 1.205502 0.540406 0.048 Uiso 1 1 calc R U . . .
C10 C 0.33177(8) 0.7417(3) 0.48295(15) 0.0290(7) Uani 1 1 d . . . . .
C33 C 0.42570(10) 1.1341(3) 0.62210(18) 0.0412(9) Uani 1 1 d . . . . .
H33 H 0.443597 1.170829 0.654000 0.049 Uiso 1 1 calc R U . . .
C15 C 0.31387(8) 0.6640(3) 0.50906(15) 0.0290(7) Uani 1 1 d . . . . .
C70 C 0.37922(10) 0.4742(3) 0.43935(17) 0.0362(8) Uani 1 1 d . . . . .
C75 C 0.41295(10) 0.4786(3) 0.48690(18) 0.0417(9) Uani 1 1 d . . . . .
C76 C 0.33802(10) 0.3993(3) 0.33399(18) 0.0442(9) Uani 1 1 d . . . . .
H76A H 0.318688 0.371644 0.353163 0.066 Uiso 1 1 calc R U . . .
H76B H 0.341113 0.355859 0.297341 0.066 Uiso 1 1 calc R U . . .
H76C H 0.331122 0.467465 0.316881 0.066 Uiso 1 1 calc R U . . .
C51 C 0.34131(9) 0.3555(3) 0.54784(18) 0.0382(8) Uani 1 1 d . . . . .
H51 H 0.337599 0.330508 0.503531 0.046 Uiso 1 1 calc R U . . .
C65 C 0.43526(9) 0.9160(3) 0.43987(18) 0.0408(9) Uani 1 1 d . . . . .
C74 C 0.44069(10) 0.4122(3) 0.48122(19) 0.0482(10) Uani 1 1 d . . . . .
H74 H 0.463745 0.415851 0.513051 0.058 Uiso 1 1 calc R U . . .
C71 C 0.37393(10) 0.4040(3) 0.38767(17) 0.0375(8) Uani 1 1 d . . . . .
C62 C 0.42365(10) 1.0253(3) 0.32146(18) 0.0438(9) Uani 1 1 d . . . . .
H62 H 0.419775 1.064680 0.281839 0.053 Uiso 1 1 calc R U . . .
C78 C 0.42049(11) 0.5518(3) 0.54441(19) 0.0495(10) Uani 1 1 d . . . . .
H78A H 0.409661 0.617537 0.528962 0.074 Uiso 1 1 calc R U . . .
H78B H 0.447085 0.559311 0.561985 0.074 Uiso 1 1 calc R U . . .
H78C H 0.409628 0.526225 0.579754 0.074 Uiso 1 1 calc R U . . .
C64 C 0.46442(10) 0.9539(3) 0.4173(2) 0.0474(10) Uani 1 1 d . . . . .
H64 H 0.488712 0.942236 0.443265 0.057 Uiso 1 1 calc R U . . .
C72 C 0.40232(11) 0.3377(3) 0.38514(19) 0.0436(9) Uani 1 1 d . . . . .
H72 H 0.398397 0.288307 0.350706 0.052 Uiso 1 1 calc R U . . .
C63 C 0.45959(10) 1.0077(3) 0.35851(19) 0.0485(10) Uani 1 1 d . . . . .
C73 C 0.43583(11) 0.3413(3) 0.43083(19) 0.0471(10) Uani 1 1 d . . . . .
C68 C 0.44232(10) 0.8595(3) 0.50453(19) 0.0486(10) Uani 1 1 d . . . . .
H68A H 0.429199 0.892272 0.534351 0.073 Uiso 1 1 calc R U . . .
H68B H 0.468741 0.859390 0.525590 0.073 Uiso 1 1 calc R U . . .
H68C H 0.433656 0.789770 0.496012 0.073 Uiso 1 1 calc R U . . .
B1 B 0.31488(14) 0.7166(3) 0.3156(2) 0.0427(10) Uani 1 1 d . . . . .
C67 C 0.49194(11) 1.0466(4) 0.3341(2) 0.0683(14) Uani 1 1 d . . . . .
H67A H 0.483029 1.077172 0.289795 0.103 Uiso 1 1 calc R U . . .
H67B H 0.508465 0.990400 0.331279 0.103 Uiso 1 1 calc R U . . .
H67C H 0.505241 1.097434 0.365418 0.103 Uiso 1 1 calc R U . . .
C77 C 0.46716(13) 0.2719(4) 0.4255(2) 0.0668(14) Uani 1 1 d . . . . .
H77A H 0.479333 0.298877 0.392362 0.100 Uiso 1 1 calc R U . . .
H77B H 0.457450 0.204401 0.411690 0.100 Uiso 1 1 calc R U . . .
H77C H 0.484915 0.267481 0.469087 0.100 Uiso 1 1 calc R U . . .
H1A H 0.3154(9) 0.636(3) 0.2912(17) 0.039(10) Uiso 1 1 d . . . . .
H1B H 0.2886(11) 0.731(3) 0.3299(19) 0.044(10) Uiso 1 1 d . . . . .
H1C H 0.3215(13) 0.779(3) 0.281(2) 0.072(15) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 N2 2.361(3) . ?
Sb1 N1 2.337(3) . ?
Sb1 C10 2.163(3) . ?
Sb1 B1 2.293(4) . ?
P1 N1 1.590(3) . ?
P1 C30 1.808(3) . ?
P1 C26 1.807(3) . ?
P1 C11 1.801(4) . ?
P2 N2 1.585(3) . ?
P2 C50 1.803(3) . ?
P2 C40 1.814(3) . ?
P2 C15 1.799(3) . ?
N2 C70 1.442(4) . ?
N1 C60 1.434(4) . ?
C43 H43 0.9500 . ?
C43 C42 1.380(5) . ?
C43 C44 1.387(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(5) . ?
C14 C15 1.391(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(5) . ?
C22 C21 1.393(5) . ?
C42 H42 0.9500 . ?
C42 C41 1.385(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.379(5) . ?
C45 H45 0.9500 . ?
C45 C44 1.393(5) . ?
C45 C40 1.391(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.399(5) . ?
C44 H44 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.385(5) . ?
C55 H55 0.9500 . ?
C55 C50 1.391(5) . ?
C55 C54 1.392(5) . ?
C50 C51 1.397(5) . ?
C31 H31 0.9500 . ?
C31 C30 1.396(5) . ?
C31 C32 1.397(5) . ?
C30 C35 1.404(5) . ?
C40 C41 1.400(5) . ?
C26 C25 1.392(5) . ?
C26 C21 1.403(5) . ?
C11 C10 1.413(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.386(5) . ?
C53 C54 1.378(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.372(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.391(5) . ?
C60 C61 1.406(5) . ?
C60 C65 1.421(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C61 1.508(5) . ?
C21 H21 0.9500 . ?
C41 H41 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.386(5) . ?
C61 C62 1.396(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.396(5) . ?
C54 H54 0.9500 . ?
C24 H24 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.383(5) . ?
C10 C15 1.407(5) . ?
C33 H33 0.9500 . ?
C70 C75 1.399(5) . ?
C70 C71 1.392(5) . ?
C75 C74 1.390(5) . ?
C75 C78 1.504(5) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.520(5) . ?
C51 H51 0.9500 . ?
C65 C64 1.386(6) . ?
C65 C68 1.496(6) . ?
C74 H74 0.9500 . ?
C74 C73 1.380(6) . ?
C71 C72 1.392(5) . ?
C62 H62 0.9500 . ?
C62 C63 1.397(5) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C64 H64 0.9500 . ?
C64 C63 1.380(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.375(6) . ?
C63 C67 1.516(6) . ?
C73 C77 1.518(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
B1 H1A 1.18(4) . ?
B1 H1B 1.11(4) . ?
B1 H1C 1.16(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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 N2 155.46(9) . . ?
C10 Sb1 N2 78.46(11) . . ?
C10 Sb1 N1 78.44(11) . . ?
C10 Sb1 B1 98.25(15) . . ?
B1 Sb1 N2 95.93(14) . . ?
B1 Sb1 N1 95.47(13) . . ?
N1 P1 C30 112.51(15) . . ?
N1 P1 C26 115.67(15) . . ?
N1 P1 C11 103.75(15) . . ?
C26 P1 C30 106.72(15) . . ?
C11 P1 C30 112.09(15) . . ?
C11 P1 C26 106.00(15) . . ?
N2 P2 C50 114.75(15) . . ?
N2 P2 C40 114.50(15) . . ?
N2 P2 C15 105.01(15) . . ?
C50 P2 C40 104.24(16) . . ?
C15 P2 C50 110.39(15) . . ?
C15 P2 C40 107.86(14) . . ?
P2 N2 Sb1 116.22(13) . . ?
C70 N2 Sb1 114.5(2) . . ?
C70 N2 P2 125.8(2) . . ?
P1 N1 Sb1 118.10(15) . . ?
C60 N1 Sb1 116.1(2) . . ?
C60 N1 P1 124.2(2) . . ?
C42 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C44 C43 H43 120.1 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.5(3) . . ?
C21 C22 H22 119.7 . . ?
C43 C42 H42 119.6 . . ?
C43 C42 C41 120.9(3) . . ?
C41 C42 H42 119.6 . . ?
C14 C13 H13 120.3 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 H13 120.3 . . ?
C44 C45 H45 119.7 . . ?
C40 C45 H45 119.7 . . ?
C40 C45 C44 120.6(3) . . ?
C13 C12 H12 119.6 . . ?
C13 C12 C11 120.8(3) . . ?
C11 C12 H12 119.6 . . ?
C43 C44 C45 119.7(4) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C50 C55 H55 120.4 . . ?
C50 C55 C54 119.2(3) . . ?
C54 C55 H55 120.4 . . ?
C55 C50 P2 123.4(3) . . ?
C55 C50 C51 119.6(3) . . ?
C51 C50 P2 117.0(3) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(3) . . ?
C32 C31 H31 119.9 . . ?
C31 C30 P1 122.5(3) . . ?
C31 C30 C35 118.7(3) . . ?
C35 C30 P1 118.3(2) . . ?
C45 C40 P2 123.2(3) . . ?
C45 C40 C41 119.1(3) . . ?
C41 C40 P2 117.7(3) . . ?
C25 C26 P1 123.8(3) . . ?
C25 C26 C21 119.0(3) . . ?
C21 C26 P1 116.9(3) . . ?
C12 C11 P1 121.2(3) . . ?
C12 C11 C10 121.2(3) . . ?
C10 C11 P1 117.6(2) . . ?
C52 C53 H53 120.1 . . ?
C54 C53 H53 120.1 . . ?
C54 C53 C52 119.7(4) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.9 . . ?
C61 C60 N1 121.1(3) . . ?
C61 C60 C65 119.3(3) . . ?
C65 C60 N1 119.5(3) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
C22 C21 C26 120.0(3) . . ?
C22 C21 H21 120.0 . . ?
C26 C21 H21 120.0 . . ?
C42 C41 C40 119.8(3) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 C53 120.0(3) . . ?
C51 C52 H52 120.0 . . ?
C60 C61 C66 121.5(3) . . ?
C62 C61 C60 119.1(3) . . ?
C62 C61 C66 119.4(3) . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.5(3) . . ?
C34 C35 H35 119.8 . . ?
C55 C54 H54 119.4 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
C23 C24 C25 120.4(4) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C35 C34 H34 120.1 . . ?
C33 C34 C35 119.7(4) . . ?
C33 C34 H34 120.1 . . ?
C11 C10 Sb1 121.6(3) . . ?
C15 C10 Sb1 121.7(2) . . ?
C15 C10 C11 116.4(3) . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.8 . . ?
C34 C33 H33 119.8 . . ?
C14 C15 P2 120.9(3) . . ?
C14 C15 C10 122.1(3) . . ?
C10 C15 P2 117.1(2) . . ?
C75 C70 N2 119.7(3) . . ?
C71 C70 N2 120.4(3) . . ?
C71 C70 C75 119.9(3) . . ?
C70 C75 C78 122.8(3) . . ?
C74 C75 C70 118.9(4) . . ?
C74 C75 C78 118.4(3) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(3) . . ?
C52 C51 H51 119.8 . . ?
C60 C65 C68 121.0(3) . . ?
C64 C65 C60 119.0(4) . . ?
C64 C65 C68 120.1(3) . . ?
C75 C74 H74 118.9 . . ?
C73 C74 C75 122.1(4) . . ?
C73 C74 H74 118.9 . . ?
C70 C71 C76 121.2(3) . . ?
C72 C71 C70 119.0(3) . . ?
C72 C71 C76 119.8(3) . . ?
C61 C62 H62 119.0 . . ?
C61 C62 C63 122.0(4) . . ?
C63 C62 H62 119.0 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C65 C64 H64 118.7 . . ?
C63 C64 C65 122.7(3) . . ?
C63 C64 H64 118.7 . . ?
C71 C72 H72 118.9 . . ?
C73 C72 C71 122.2(4) . . ?
C73 C72 H72 118.9 . . ?
C62 C63 C67 120.5(4) . . ?
C64 C63 C62 117.8(4) . . ?
C64 C63 C67 121.7(4) . . ?
C74 C73 C77 120.4(4) . . ?
C72 C73 C74 118.0(3) . . ?
C72 C73 C77 121.6(4) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Sb1 B1 H1A 104.1(17) . . ?
Sb1 B1 H1B 110(2) . . ?
Sb1 B1 H1C 107(2) . . ?
H1A B1 H1B 112(3) . . ?
H1A B1 H1C 111(3) . . ?
H1B B1 H1C 112(3) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sb1 N2 C70 C75 72.0(4) . . . . ?
Sb1 N2 C70 C71 -104.2(3) . . . . ?
Sb1 N1 C60 C61 105.7(3) . . . . ?
Sb1 N1 C60 C65 -71.6(3) . . . . ?
Sb1 C10 C15 P2 6.4(3) . . . . ?
Sb1 C10 C15 C14 -173.8(2) . . . . ?
P1 N1 C60 C61 -89.0(4) . . . . ?
P1 N1 C60 C65 93.7(3) . . . . ?
P1 C30 C35 C34 -171.5(3) . . . . ?
P1 C26 C25 C24 175.3(3) . . . . ?
P1 C26 C21 C22 -176.3(3) . . . . ?
P1 C11 C10 Sb1 -3.0(3) . . . . ?
P1 C11 C10 C15 -176.5(2) . . . . ?
P2 N2 C70 C75 -85.9(4) . . . . ?
P2 N2 C70 C71 97.8(4) . . . . ?
P2 C50 C51 C52 -179.5(3) . . . . ?
P2 C40 C41 C42 176.3(3) . . . . ?
N2 P2 C50 C55 114.3(3) . . . . ?
N2 P2 C50 C51 -64.8(3) . . . . ?
N2 P2 C40 C45 141.0(3) . . . . ?
N2 P2 C40 C41 -37.3(3) . . . . ?
N2 P2 C15 C14 -176.0(2) . . . . ?
N2 P2 C15 C10 3.8(3) . . . . ?
N2 C70 C75 C74 -176.1(3) . . . . ?
N2 C70 C75 C78 4.3(6) . . . . ?
N2 C70 C71 C76 -1.9(5) . . . . ?
N2 C70 C71 C72 177.5(3) . . . . ?
N1 P1 C30 C31 -115.5(3) . . . . ?
N1 P1 C30 C35 56.3(3) . . . . ?
N1 P1 C26 C25 -113.1(3) . . . . ?
N1 P1 C26 C21 61.9(3) . . . . ?
N1 P1 C11 C12 -179.8(3) . . . . ?
N1 P1 C11 C10 -2.8(3) . . . . ?
N1 C60 C61 C66 3.7(5) . . . . ?
N1 C60 C61 C62 -177.4(3) . . . . ?
N1 C60 C65 C64 175.8(3) . . . . ?
N1 C60 C65 C68 -4.0(5) . . . . ?
C43 C42 C41 C40 -0.3(5) . . . . ?
C14 C13 C12 C11 -1.3(5) . . . . ?
C22 C23 C24 C25 -0.3(6) . . . . ?
C42 C43 C44 C45 -1.2(5) . . . . ?
C13 C14 C15 P2 179.1(2) . . . . ?
C13 C14 C15 C10 -0.8(5) . . . . ?
C13 C12 C11 P1 177.2(2) . . . . ?
C13 C12 C11 C10 0.3(5) . . . . ?
C45 C40 C41 C42 -2.1(5) . . . . ?
C12 C11 C10 Sb1 174.1(2) . . . . ?
C12 C11 C10 C15 0.5(4) . . . . ?
C44 C43 C42 C41 2.0(5) . . . . ?
C44 C45 C40 P2 -175.5(2) . . . . ?
C44 C45 C40 C41 2.8(5) . . . . ?
C23 C22 C21 C26 1.0(5) . . . . ?
C55 C50 C51 C52 1.3(5) . . . . ?
C50 P2 N2 Sb1 -132.51(16) . . . . ?
C50 P2 N2 C70 25.1(3) . . . . ?
C50 P2 C40 C45 14.8(3) . . . . ?
C50 P2 C40 C41 -163.5(3) . . . . ?
C50 P2 C15 C14 -51.8(3) . . . . ?
C50 P2 C15 C10 128.0(2) . . . . ?
C50 C55 C54 C53 0.8(6) . . . . ?
C31 C30 C35 C34 0.7(5) . . . . ?
C31 C32 C33 C34 1.3(5) . . . . ?
C30 P1 N1 Sb1 128.19(16) . . . . ?
C30 P1 N1 C60 -36.8(3) . . . . ?
C30 P1 C26 C25 12.9(3) . . . . ?
C30 P1 C26 C21 -172.1(3) . . . . ?
C30 P1 C11 C12 58.6(3) . . . . ?
C30 P1 C11 C10 -124.4(2) . . . . ?
C30 C31 C32 C33 -0.4(5) . . . . ?
C30 C35 C34 C33 0.2(5) . . . . ?
C40 P2 N2 Sb1 106.98(17) . . . . ?
C40 P2 N2 C70 -95.4(3) . . . . ?
C40 P2 C50 C55 -119.7(3) . . . . ?
C40 P2 C50 C51 61.2(3) . . . . ?
C40 P2 C15 C14 61.5(3) . . . . ?
C40 P2 C15 C10 -118.7(2) . . . . ?
C40 C45 C44 C43 -1.2(5) . . . . ?
C26 P1 N1 Sb1 -108.81(18) . . . . ?
C26 P1 N1 C60 86.2(3) . . . . ?
C26 P1 C30 C31 116.6(3) . . . . ?
C26 P1 C30 C35 -71.6(3) . . . . ?
C26 P1 C11 C12 -57.5(3) . . . . ?
C26 P1 C11 C10 119.5(2) . . . . ?
C26 C25 C24 C23 0.3(5) . . . . ?
C11 P1 N1 Sb1 6.82(18) . . . . ?
C11 P1 N1 C60 -158.2(3) . . . . ?
C11 P1 C30 C31 1.0(3) . . . . ?
C11 P1 C30 C35 172.8(2) . . . . ?
C11 P1 C26 C25 132.5(3) . . . . ?
C11 P1 C26 C21 -52.4(3) . . . . ?
C11 C10 C15 P2 179.9(2) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C53 C52 C51 C50 -0.1(5) . . . . ?
C32 C31 C30 P1 171.2(3) . . . . ?
C32 C31 C30 C35 -0.6(5) . . . . ?
C25 C26 C21 C22 -1.0(5) . . . . ?
C60 C61 C62 C63 2.2(5) . . . . ?
C60 C65 C64 C63 1.1(6) . . . . ?
C66 C61 C62 C63 -178.9(3) . . . . ?
C21 C22 C23 C24 -0.3(6) . . . . ?
C21 C26 C25 C24 0.3(5) . . . . ?
C52 C53 C54 C55 0.5(6) . . . . ?
C61 C60 C65 C64 -1.5(5) . . . . ?
C61 C60 C65 C68 178.7(3) . . . . ?
C61 C62 C63 C64 -2.6(6) . . . . ?
C61 C62 C63 C67 177.1(4) . . . . ?
C35 C34 C33 C32 -1.2(5) . . . . ?
C54 C55 C50 P2 179.3(3) . . . . ?
C54 C55 C50 C51 -1.7(5) . . . . ?
C54 C53 C52 C51 -0.9(6) . . . . ?
C15 P2 N2 Sb1 -11.12(18) . . . . ?
C15 P2 N2 C70 146.5(3) . . . . ?
C15 P2 C50 C55 -4.1(3) . . . . ?
C15 P2 C50 C51 176.8(3) . . . . ?
C15 P2 C40 C45 -102.6(3) . . . . ?
C15 P2 C40 C41 79.2(3) . . . . ?
C15 C14 C13 C12 1.5(5) . . . . ?
C70 C75 C74 C73 -1.0(6) . . . . ?
C70 C71 C72 C73 -2.1(6) . . . . ?
C75 C70 C71 C76 -178.1(3) . . . . ?
C75 C70 C71 C72 1.3(6) . . . . ?
C75 C74 C73 C72 0.3(6) . . . . ?
C75 C74 C73 C77 178.6(4) . . . . ?
C76 C71 C72 C73 177.4(4) . . . . ?
C65 C60 C61 C66 -179.0(3) . . . . ?
C65 C60 C61 C62 -0.1(5) . . . . ?
C65 C64 C63 C62 0.9(6) . . . . ?
C65 C64 C63 C67 -178.8(4) . . . . ?
C71 C70 C75 C74 0.2(6) . . . . ?
C71 C70 C75 C78 -179.4(4) . . . . ?
C71 C72 C73 C74 1.3(6) . . . . ?
C71 C72 C73 C77 -177.0(4) . . . . ?
C78 C75 C74 C73 178.6(4) . . . . ?
C68 C65 C64 C63 -179.1(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.042 0.250 658.6 216.2 '5 THF'
2 0.000 0.042 0.750 658.6 216.3 '5 THF'
3 0.500 0.458 0.250 658.6 216.2 '5 THF'
4 0.500 0.542 0.750 658.6 216.3 '5 THF'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_meyerf240905_0m
_database_code_depnum_ccdc_archive 'CCDC 2446720'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 Bi N2 P2 Te, 3(C4 H8 O)'
_chemical_formula_sum            'C60 H69 Bi N2 O3 P2 Te'
_chemical_formula_weight         1264.69
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.1844(7)
_cell_length_b                   15.2867(12)
_cell_length_c                   34.707(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.585(2)
_cell_angle_gamma                90
_cell_volume                     5356.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9243
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      27.14
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.828
_shelx_estimated_absorpt_T_min   0.340
_exptl_absorpt_coefficient_mu    3.932
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0832 after correction.
The Ratio of minimum to maximum transmission is 0.7105.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            171563
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.026
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus Ims X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8574
_reflns_number_total             9450
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.406
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         9450
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0190P)²+18.4176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0716
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H92A(0.45) H92B(0.45) H92C(0.55) H92D(0.55) C91(0.45) H91A(0.45)
 H91B(0.45) H89A(0.45) H89B(0.45) H89C(0.55) H89D(0.55) C90(0.55) H90A(0.55)
 H90B(0.55)
3.a Secondary CH2 refined with riding coordinates:
 C88(H88A,H88B), C87(H87A,H87B), C92(H92A,H92B), C92(H92C,H92D), C86(H86A,
 H86B), C80(H80A,H80B), C91(H91A,H91B), C89(H89A,H89B), C89(H89C,H89D),
 C85(H85A,H85B), C84(H84A,H84B), C83(H83A,H83B), C81(H81A,H81B), C82(H82A,H82B),
  C90(H90A,H90B)
3.b Aromatic/amide H refined with riding coordinates:
 C72(H72), C13(H13), C35(H35), C12(H12), C14(H14), C54(H54), C31(H31),
 C25(H25), C23(H23), C41(H41), C74(H74), C52(H52), C21(H21), C51(H51), C64(H64),
  C55(H55), C45(H45), C62(H62), C42(H42), C24(H24), C22(H22), C34(H34),
 C32(H32), C53(H53), C44(H44), C33(H33), C43(H43)
3.c Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C), C66(H66A,H66B,
 H66C), C78(H78A,H78B,H78C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.55646(2) 0.70200(2) 0.35642(2) 0.01534(6) Uani 1 1 d . . . . .
Te1 Te 0.74020(3) 0.80847(2) 0.32783(2) 0.02166(8) Uani 1 1 d . . . . .
P2 P 0.33262(11) 0.67966(7) 0.27131(3) 0.0161(2) Uani 1 1 d . . . . .
P1 P 0.40911(11) 0.85941(8) 0.41062(3) 0.0159(2) Uani 1 1 d . . . . .
O3 O 0.7923(4) 0.5797(3) 0.39649(12) 0.0451(10) Uani 1 1 d . . . . .
N1 N 0.5247(4) 0.7895(2) 0.41532(10) 0.0184(8) Uani 1 1 d . . . . .
N2 N 0.4566(4) 0.6320(2) 0.29471(10) 0.0159(8) Uani 1 1 d . . . . .
C72 C 0.6256(4) 0.4310(3) 0.26610(13) 0.0203(10) Uani 1 1 d . . . . .
H72 H 0.685652 0.414599 0.248632 0.024 Uiso 1 1 calc R U . . .
C75 C 0.4492(4) 0.4800(3) 0.31665(13) 0.0195(10) Uani 1 1 d . . . . .
C13 C 0.1320(4) 0.8778(3) 0.31530(13) 0.0205(10) Uani 1 1 d . . . . .
H13 H 0.055002 0.911627 0.307346 0.025 Uiso 1 1 calc R U . . .
C35 C 0.3506(5) 0.8770(3) 0.48548(14) 0.0259(11) Uani 1 1 d . . . . .
H35 H 0.436838 0.901575 0.490760 0.031 Uiso 1 1 calc R U . . .
C65 C 0.5333(5) 0.6711(3) 0.46328(13) 0.0199(10) Uani 1 1 d . . . . .
C12 C 0.2025(4) 0.8897(3) 0.35158(13) 0.0198(10) Uani 1 1 d . . . . .
H12 H 0.173949 0.932137 0.368653 0.024 Uiso 1 1 calc R U . . .
C30 C 0.3022(5) 0.8511(3) 0.44772(13) 0.0200(10) Uani 1 1 d . . . . .
C60 C 0.5820(4) 0.7508(3) 0.45103(13) 0.0166(9) Uani 1 1 d . . . . .
C14 C 0.1745(4) 0.8159(3) 0.29045(13) 0.0197(10) Uani 1 1 d . . . . .
H14 H 0.127685 0.807874 0.265154 0.024 Uiso 1 1 calc R U . . .
C73 C 0.5850(4) 0.3681(3) 0.29084(14) 0.0203(10) Uani 1 1 d . . . . .
C15 C 0.2869(4) 0.7653(3) 0.30292(12) 0.0166(9) Uani 1 1 d . . . . .
C20 C 0.4521(4) 0.9746(3) 0.40790(13) 0.0181(10) Uani 1 1 d . . . . .
C54 C 0.0970(5) 0.4889(3) 0.21963(14) 0.0250(11) Uani 1 1 d . . . . .
H54 H 0.104184 0.445271 0.200516 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1770(5) 0.8136(3) 0.44082(14) 0.0259(11) Uani 1 1 d . . . . .
H31 H 0.143220 0.794913 0.415317 0.031 Uiso 1 1 calc R U . . .
C11 C 0.3160(4) 0.8396(3) 0.36358(12) 0.0154(9) Uani 1 1 d . . . . .
O2 O 0.8851(4) 0.3474(3) 0.42559(13) 0.0486(11) Uani 1 1 d . . . . .
C25 C 0.3908(5) 1.0408(3) 0.42588(14) 0.0246(11) Uani 1 1 d . . . . .
H25 H 0.331561 1.026862 0.443953 0.030 Uiso 1 1 calc R U . . .
C68 C 0.4150(5) 0.6261(3) 0.44116(15) 0.0316(12) Uani 1 1 d . . . . .
H68A H 0.357130 0.669712 0.426893 0.047 Uiso 1 1 calc R U . . .
H68B H 0.365980 0.595005 0.459435 0.047 Uiso 1 1 calc R U . . .
H68C H 0.444912 0.584222 0.422788 0.047 Uiso 1 1 calc R U . . .
C76 C 0.6266(5) 0.5823(3) 0.23782(14) 0.0253(11) Uani 1 1 d . . . . .
H76A H 0.690665 0.554471 0.223002 0.038 Uiso 1 1 calc R U . . .
H76B H 0.668348 0.632356 0.252257 0.038 Uiso 1 1 calc R U . . .
H76C H 0.550081 0.602547 0.219921 0.038 Uiso 1 1 calc R U . . .
C23 C 0.4975(5) 1.1485(3) 0.39057(16) 0.0313(12) Uani 1 1 d . . . . .
H23 H 0.510924 1.207963 0.384245 0.038 Uiso 1 1 calc R U . . .
C71 C 0.5814(4) 0.5171(3) 0.26595(13) 0.0185(10) Uani 1 1 d . . . . .
C41 C 0.4794(5) 0.7826(3) 0.22820(13) 0.0219(10) Uani 1 1 d . . . . .
H41 H 0.540210 0.784382 0.251425 0.026 Uiso 1 1 calc R U . . .
C61 C 0.6919(4) 0.7896(3) 0.47312(13) 0.0200(10) Uani 1 1 d . . . . .
C74 C 0.4967(5) 0.3944(3) 0.31601(13) 0.0217(10) Uani 1 1 d . . . . .
H74 H 0.467862 0.352644 0.333344 0.026 Uiso 1 1 calc R U . . .
C10 C 0.3617(4) 0.7775(3) 0.33902(13) 0.0162(9) Uani 1 1 d . . . . .
C52 C -0.0269(5) 0.5579(3) 0.26511(14) 0.0254(11) Uani 1 1 d . . . . .
H52 H -0.104921 0.561717 0.277298 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5385(5) 0.9962(3) 0.38122(14) 0.0251(11) Uani 1 1 d . . . . .
H21 H 0.582461 0.951213 0.368996 0.030 Uiso 1 1 calc R U . . .
C51 C 0.0772(5) 0.6149(3) 0.27595(13) 0.0240(11) Uani 1 1 d . . . . .
H51 H 0.070436 0.657337 0.295573 0.029 Uiso 1 1 calc R U . . .
C50 C 0.1919(4) 0.6100(3) 0.25813(13) 0.0185(10) Uani 1 1 d . . . . .
C64 C 0.5950(5) 0.6323(3) 0.49718(13) 0.0226(10) Uani 1 1 d . . . . .
H64 H 0.560580 0.578929 0.505617 0.027 Uiso 1 1 calc R U . . .
C77 C 0.6327(5) 0.2751(3) 0.29033(15) 0.0287(12) Uani 1 1 d . . . . .
H77A H 0.664350 0.262982 0.265401 0.043 Uiso 1 1 calc R U . . .
H77B H 0.559651 0.235324 0.293754 0.043 Uiso 1 1 calc R U . . .
H77C H 0.705223 0.266317 0.311511 0.043 Uiso 1 1 calc R U . . .
C70 C 0.4934(4) 0.5421(3) 0.29184(12) 0.0151(9) Uani 1 1 d . . . . .
O1 O -0.0726(4) 0.9013(3) 0.56437(13) 0.0579(13) Uani 1 1 d . . . . .
C66 C 0.7450(5) 0.8760(3) 0.46074(14) 0.0266(11) Uani 1 1 d . . . . .
H66A H 0.765899 0.871096 0.434054 0.040 Uiso 1 1 calc R U . . .
H66B H 0.825443 0.891168 0.478170 0.040 Uiso 1 1 calc R U . . .
H66C H 0.678159 0.921641 0.461947 0.040 Uiso 1 1 calc R U . . .
C55 C 0.2015(5) 0.5451(3) 0.23025(14) 0.0224(10) Uani 1 1 d . . . . .
H55 H 0.280398 0.539689 0.218560 0.027 Uiso 1 1 calc R U . . .
C78 C 0.3471(5) 0.5012(3) 0.34312(14) 0.0262(11) Uani 1 1 d . . . . .
H78A H 0.258492 0.487437 0.329860 0.039 Uiso 1 1 calc R U . . .
H78B H 0.351865 0.563578 0.349719 0.039 Uiso 1 1 calc R U . . .
H78C H 0.364597 0.466394 0.366950 0.039 Uiso 1 1 calc R U . . .
C40 C 0.3626(5) 0.7346(3) 0.22701(13) 0.0189(10) Uani 1 1 d . . . . .
C45 C 0.2739(5) 0.7331(3) 0.19281(13) 0.0223(10) Uani 1 1 d . . . . .
H45 H 0.193320 0.701374 0.191795 0.027 Uiso 1 1 calc R U . . .
C62 C 0.7513(5) 0.7483(3) 0.50667(13) 0.0214(10) Uani 1 1 d . . . . .
H62 H 0.825618 0.774919 0.521544 0.026 Uiso 1 1 calc R U . . .
C42 C 0.5069(5) 0.8277(3) 0.19565(14) 0.0257(11) Uani 1 1 d . . . . .
H42 H 0.586141 0.860918 0.196691 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4155(5) 1.1273(3) 0.41766(16) 0.0331(13) Uani 1 1 d . . . . .
H24 H 0.375480 1.172546 0.430840 0.040 Uiso 1 1 calc R U . . .
C22 C 0.5601(5) 1.0829(3) 0.37263(15) 0.0283(12) Uani 1 1 d . . . . .
H22 H 0.618206 1.097397 0.354316 0.034 Uiso 1 1 calc R U . . .
C34 C 0.2740(5) 0.8674(4) 0.51526(15) 0.0324(12) Uani 1 1 d . . . . .
H34 H 0.307381 0.885784 0.540827 0.039 Uiso 1 1 calc R U . . .
C88 C 0.8434(6) 0.5457(4) 0.36367(18) 0.0486(16) Uani 1 1 d . . . . .
H88A H 0.822458 0.585106 0.341058 0.058 Uiso 1 1 calc R U . . .
H88B H 0.805270 0.487325 0.356807 0.058 Uiso 1 1 calc R U . . .
C32 C 0.1009(5) 0.8031(3) 0.47084(15) 0.0312(12) Uani 1 1 d . . . . .
H32 H 0.015831 0.776841 0.465911 0.037 Uiso 1 1 calc R U . . .
C53 C -0.0181(5) 0.4955(3) 0.23659(14) 0.0263(11) Uani 1 1 d . . . . .
H53 H -0.090555 0.457486 0.228766 0.032 Uiso 1 1 calc R U . . .
C63 C 0.7045(5) 0.6689(3) 0.51897(13) 0.0230(11) Uani 1 1 d . . . . .
C44 C 0.3033(5) 0.7777(3) 0.16028(14) 0.0256(11) Uani 1 1 d . . . . .
H44 H 0.243241 0.776111 0.136896 0.031 Uiso 1 1 calc R U . . .
C33 C 0.1489(6) 0.8309(4) 0.50789(15) 0.0331(13) Uani 1 1 d . . . . .
H33 H 0.096044 0.824883 0.528328 0.040 Uiso 1 1 calc R U . . .
C43 C 0.4201(5) 0.8246(3) 0.16180(14) 0.0257(11) Uani 1 1 d . . . . .
H43 H 0.440381 0.854737 0.139389 0.031 Uiso 1 1 calc R U . . .
C67 C 0.7697(6) 0.6240(4) 0.55574(15) 0.0344(13) Uani 1 1 d . . . . .
H67A H 0.708266 0.623632 0.575219 0.052 Uiso 1 1 calc R U . . .
H67B H 0.850415 0.655709 0.565997 0.052 Uiso 1 1 calc R U . . .
H67C H 0.792404 0.563675 0.549672 0.052 Uiso 1 1 calc R U . . .
C87 C 0.8759(7) 0.3967(4) 0.45979(18) 0.0507(16) Uani 1 1 d . . . . .
H87A H 0.910753 0.456528 0.457094 0.061 Uiso 1 1 calc R U . . .
H87B H 0.927921 0.368391 0.482533 0.061 Uiso 1 1 calc R U . . .
C92 C 0.8889(7) 0.6338(4) 0.41755(19) 0.0517(17) Uani 1 1 d . . . . .
H92A H 0.875522 0.695247 0.408945 0.062 Uiso 0.45 1 calc R U P A -1
H92B H 0.880828 0.630842 0.445632 0.062 Uiso 0.45 1 calc R U P A -1
H92C H 0.910324 0.613647 0.444766 0.062 Uiso 0.55 1 calc R U P B 1
H92D H 0.859158 0.695434 0.417441 0.062 Uiso 0.55 1 calc R U P B 1
C86 C 0.7323(7) 0.4000(5) 0.4650(2) 0.066(2) Uani 1 1 d . . . . .
H86A H 0.710084 0.353301 0.482765 0.079 Uiso 1 1 calc R U . . .
H86B H 0.709221 0.457407 0.475468 0.079 Uiso 1 1 calc R U . . .
C80 C -0.0031(8) 0.9789(4) 0.5687(2) 0.0583(19) Uani 1 1 d . . . . .
H80A H -0.064720 1.028323 0.570564 0.070 Uiso 1 1 calc R U . . .
H80B H 0.044231 0.988834 0.545901 0.070 Uiso 1 1 calc R U . . .
C91 C 1.015(3) 0.6052(15) 0.4111(7) 0.061(7) Uani 0.45 1 d . . P C -1
H91A H 1.060815 0.574557 0.434255 0.073 Uiso 0.45 1 calc R U P C -1
H91B H 1.070926 0.655067 0.404834 0.073 Uiso 0.45 1 calc R U P C -1
C89 C 0.9875(7) 0.5394(5) 0.3748(2) 0.063(2) Uani 1 1 d . . . . .
H89A H 1.035673 0.558076 0.353186 0.075 Uiso 0.45 1 calc R U P C -1
H89B H 1.014152 0.478954 0.382429 0.075 Uiso 0.45 1 calc R U P C -1
H89C H 1.010914 0.490336 0.392991 0.075 Uiso 0.55 1 calc R U P C 1
H89D H 1.034198 0.532082 0.351708 0.075 Uiso 0.55 1 calc R U P C 1
C85 C 0.6609(7) 0.3863(5) 0.4248(2) 0.067(2) Uani 1 1 d . . . . .
H85A H 0.574160 0.357538 0.425527 0.081 Uiso 1 1 calc R U . . .
H85B H 0.647239 0.442300 0.410516 0.081 Uiso 1 1 calc R U . . .
C84 C 0.7547(7) 0.3280(5) 0.4072(2) 0.0584(19) Uani 1 1 d . . . . .
H84A H 0.733108 0.265845 0.411389 0.070 Uiso 1 1 calc R U . . .
H84B H 0.748277 0.338672 0.378880 0.070 Uiso 1 1 calc R U . . .
C83 C -0.0520(7) 0.8548(4) 0.59953(18) 0.0482(16) Uani 1 1 d . . . . .
H83A H -0.024142 0.794215 0.594610 0.058 Uiso 1 1 calc R U . . .
H83B H -0.135591 0.852080 0.611145 0.058 Uiso 1 1 calc R U . . .
C81 C 0.0891(8) 0.9734(5) 0.6031(3) 0.084(3) Uani 1 1 d . . . . .
H81A H 0.088039 1.028182 0.618289 0.101 Uiso 1 1 calc R U . . .
H81B H 0.179763 0.964502 0.596472 0.101 Uiso 1 1 calc R U . . .
C82 C 0.0501(10) 0.8979(7) 0.6264(2) 0.100(4) Uani 1 1 d . . . . .
H82A H 0.126090 0.858425 0.634070 0.120 Uiso 1 1 calc R U . . .
H82B H 0.014309 0.918085 0.650063 0.120 Uiso 1 1 calc R U . . .
C90 C 1.018(2) 0.6221(13) 0.3932(5) 0.048(5) Uani 0.55 1 d . . P C 1
H90A H 1.021579 0.669492 0.373965 0.058 Uiso 0.55 1 calc R U P C 1
H90B H 1.102318 0.620157 0.410928 0.058 Uiso 0.55 1 calc R U P C 1


_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 Te1 2.7614(4) . ?
Bi1 N1 2.499(4) . ?
Bi1 N2 2.488(3) . ?
Bi1 C10 2.306(4) . ?
C90a H90A 0.9900 . ?
C90a H90B 0.9900 . ?
P2 N2 1.586(4) . ?
P2 C15 1.808(4) . ?
P2 C50 1.796(5) . ?
P2 C40 1.813(5) . ?
P1 N1 1.582(4) . ?
P1 C30 1.797(5) . ?
P1 C20 1.819(5) . ?
P1 C11 1.802(4) . ?
O3 C88 1.413(7) . ?
O3 C92 1.413(7) . ?
N1 C60 1.427(6) . ?
N2 C70 1.431(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.388(7) . ?
C72 C71 1.392(6) . ?
C75 C74 1.397(6) . ?
C75 C70 1.395(6) . ?
C75 C78 1.511(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.377(6) . ?
C13 C14 1.387(6) . ?
C35 H35 0.9500 . ?
C35 C30 1.396(6) . ?
C35 C34 1.382(7) . ?
C65 C60 1.402(6) . ?
C65 C68 1.507(6) . ?
C65 C64 1.391(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.403(6) . ?
C30 C31 1.390(7) . ?
C60 C61 1.402(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.403(6) . ?
C73 C74 1.393(7) . ?
C73 C77 1.503(6) . ?
C15 C10 1.390(6) . ?
C20 C25 1.380(6) . ?
C20 C21 1.399(7) . ?
C54 H54 0.9500 . ?
C54 C55 1.380(7) . ?
C54 C53 1.383(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.387(7) . ?
C11 C10 1.396(6) . ?
O2 C87 1.419(7) . ?
O2 C84 1.426(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.383(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.509(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(8) . ?
C23 C22 1.380(7) . ?
C71 C70 1.403(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.394(7) . ?
C41 C42 1.383(7) . ?
C61 C66 1.510(6) . ?
C61 C62 1.391(6) . ?
C74 H74 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.385(7) . ?
C52 C53 1.387(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C51 H51 0.9500 . ?
C51 C50 1.394(6) . ?
C50 C55 1.399(6) . ?
C64 H64 0.9500 . ?
C64 C63 1.381(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
O1 C80 1.379(8) . ?
O1 C83 1.404(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C55 H55 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C40 C45 1.393(6) . ?
C45 H45 0.9500 . ?
C45 C44 1.385(7) . ?
C62 H62 0.9500 . ?
C62 C63 1.391(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.375(7) . ?
C24 H24 0.9500 . ?
C22 H22 0.9500 . ?
C34 H34 0.9500 . ?
C34 C33 1.384(8) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C88 C89 1.470(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(7) . ?
C53 H53 0.9500 . ?
C63 C67 1.522(6) . ?
C44 H44 0.9500 . ?
C44 C43 1.384(7) . ?
C33 H33 0.9500 . ?
C43 H43 0.9500 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C86 1.498(9) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 H92C 0.9900 . ?
C92 H92D 0.9900 . ?
C92 C91 1.41(3) . ?
C92 C90 1.66(2) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C85 1.498(10) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 C81 1.423(11) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C91 C89 1.61(3) . ?
C91 C90 0.68(3) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C89 H89C 0.9900 . ?
C89 H89D 0.9900 . ?
C89 C90 1.43(2) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C85 C84 1.496(10) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C83 C82 1.459(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C81 C82 1.492(11) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H90Aa C90a H90B 109.4 . . ?
C90a C92 H92A 92.0 . . ?
C90a C92 H92B 132.0 . . ?
C90a C92 H92C 111.3 . . ?
H92Ca C92 H92D 109.2 . . ?
N1 Bi1 Te1 98.37(9) . . ?
N2 Bi1 Te1 99.41(9) . . ?
N2 Bi1 N1 148.40(12) . . ?
C10 Bi1 Te1 102.18(11) . . ?
C10 Bi1 N1 75.31(14) . . ?
C10 Bi1 N2 75.53(14) . . ?
C90a C92 H92D 111.3 . . ?
C90a C91 C92 100(4) . . ?
C90a C91 H91A 149.1 . . ?
N2 P2 C15 105.9(2) . . ?
N2 P2 C50 114.4(2) . . ?
N2 P2 C40 115.8(2) . . ?
C15 P2 C40 105.3(2) . . ?
C50 P2 C15 108.9(2) . . ?
C50 P2 C40 106.1(2) . . ?
N1 P1 C30 113.0(2) . . ?
N1 P1 C20 118.6(2) . . ?
N1 P1 C11 106.0(2) . . ?
C90a C91 H91B 54.1 . . ?
C90a C91 C89 63(4) . . ?
C90a C89 C88 102.0(10) . . ?
C90a C89 C91 24.8(9) . . ?
C90a C89 H89A 89.2 . . ?
C90a C89 H89B 132.0 . . ?
C90a C89 H89C 111.4 . . ?
C90a C89 H89D 111.4 . . ?
H89Ca C89 H89D 109.2 . . ?
C30 P1 C20 106.2(2) . . ?
C30 P1 C11 109.9(2) . . ?
C11 P1 C20 102.5(2) . . ?
C92 O3 C88 109.1(5) . . ?
P1 N1 Bi1 116.88(18) . . ?
C60 N1 Bi1 114.0(3) . . ?
C60 N1 P1 125.7(3) . . ?
P2 N2 Bi1 116.78(18) . . ?
C70 N2 Bi1 113.1(3) . . ?
C70 N2 P2 127.1(3) . . ?
C73 C72 H72 118.8 . . ?
C73 C72 C71 122.4(4) . . ?
C71 C72 H72 118.8 . . ?
C74 C75 C78 118.6(4) . . ?
C70 C75 C74 119.2(4) . . ?
C70 C75 C78 122.2(4) . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.4(4) . . ?
C14 C13 H13 120.3 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C30 120.5(5) . . ?
C60 C65 C68 122.3(4) . . ?
C64 C65 C60 119.2(4) . . ?
C64 C65 C68 118.5(4) . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C11 120.6(4) . . ?
C11 C12 H12 119.7 . . ?
C35 C30 P1 118.7(4) . . ?
C31 C30 P1 122.3(4) . . ?
C31 C30 C35 118.8(4) . . ?
C65 C60 N1 120.2(4) . . ?
C61 C60 N1 120.3(4) . . ?
C61 C60 C65 119.4(4) . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(4) . . ?
C15 C14 H14 120.2 . . ?
C72 C73 C74 117.2(4) . . ?
C72 C73 C77 121.6(4) . . ?
C74 C73 C77 121.1(4) . . ?
C14 C15 P2 118.5(3) . . ?
C10 C15 P2 119.4(3) . . ?
C10 C15 C14 122.1(4) . . ?
C25 C20 P1 124.0(4) . . ?
C25 C20 C21 119.2(4) . . ?
C21 C20 P1 116.1(3) . . ?
C55 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C53 C54 H54 119.7 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.6(5) . . ?
C32 C31 H31 119.7 . . ?
C12 C11 P1 119.5(3) . . ?
C10 C11 P1 119.3(3) . . ?
C10 C11 C12 121.2(4) . . ?
C87 O2 C84 109.0(5) . . ?
C20 C25 H25 119.9 . . ?
C20 C25 C24 120.2(5) . . ?
C24 C25 H25 119.9 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C24 C23 H23 120.1 . . ?
C24 C23 C22 119.8(5) . . ?
C22 C23 H23 120.1 . . ?
C72 C71 C76 120.1(4) . . ?
C72 C71 C70 119.3(4) . . ?
C70 C71 C76 120.6(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C42 C41 C40 120.2(4) . . ?
C60 C61 C66 120.3(4) . . ?
C62 C61 C60 119.5(4) . . ?
C62 C61 C66 120.2(4) . . ?
C75 C74 H74 118.9 . . ?
C73 C74 C75 122.3(4) . . ?
C73 C74 H74 118.9 . . ?
C15 C10 Bi1 121.2(3) . . ?
C15 C10 C11 117.1(4) . . ?
C11 C10 Bi1 121.7(3) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.5(5) . . ?
C53 C52 H52 119.8 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C52 C51 H51 119.9 . . ?
C52 C51 C50 120.2(4) . . ?
C50 C51 H51 119.9 . . ?
C51 C50 P2 122.9(3) . . ?
C51 C50 C55 119.0(4) . . ?
C55 C50 P2 118.1(4) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 C65 122.2(4) . . ?
C63 C64 H64 118.9 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C70 N2 120.1(4) . . ?
C75 C70 C71 119.7(4) . . ?
C71 C70 N2 120.1(4) . . ?
C80 O1 C83 109.0(5) . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C54 C55 C50 120.3(4) . . ?
C54 C55 H55 119.9 . . ?
C50 C55 H55 119.9 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C41 C40 P2 117.2(3) . . ?
C45 C40 P2 123.5(4) . . ?
C45 C40 C41 119.3(4) . . ?
C40 C45 H45 120.0 . . ?
C44 C45 C40 120.0(5) . . ?
C44 C45 H45 120.0 . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(4) . . ?
C63 C62 H62 119.2 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(5) . . ?
C23 C24 H24 119.7 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C35 C34 H34 119.9 . . ?
C35 C34 C33 120.1(5) . . ?
C33 C34 H34 119.9 . . ?
O3 C88 H88A 110.6 . . ?
O3 C88 H88B 110.6 . . ?
O3 C88 C89 105.9(5) . . ?
H88A C88 H88B 108.7 . . ?
C89 C88 H88A 110.6 . . ?
C89 C88 H88B 110.6 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0(5) . . ?
C33 C32 H32 120.0 . . ?
C54 C53 C52 119.5(5) . . ?
C54 C53 H53 120.3 . . ?
C52 C53 H53 120.3 . . ?
C64 C63 C62 118.0(4) . . ?
C64 C63 C67 120.5(4) . . ?
C62 C63 C67 121.5(4) . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.1(4) . . ?
C43 C44 H44 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 C34 120.0(5) . . ?
C32 C33 H33 120.0 . . ?
C42 C43 C44 120.2(5) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O2 C87 H87A 110.3 . . ?
O2 C87 H87B 110.3 . . ?
O2 C87 C86 106.9(6) . . ?
H87A C87 H87B 108.6 . . ?
C86 C87 H87A 110.3 . . ?
C86 C87 H87B 110.3 . . ?
O3 C92 H92A 109.9 . . ?
O3 C92 H92B 109.9 . . ?
O3 C92 H92C 111.3 . . ?
O3 C92 H92D 111.3 . . ?
O3 C92 C90 102.6(8) . . ?
C92 C90a H90A 111.6 . . ?
C92 C90a H90B 111.6 . . ?
H92A C92 H92B 108.3 . . ?
H92A C92 H92C 125.9 . . ?
H92A C92 H92D 20.8 . . ?
H92B C92 H92C 23.5 . . ?
H92B C92 H92D 88.9 . . ?
C91 C92 O3 109.1(12) . . ?
C91 C92 H92A 109.9 . . ?
C91 C92 H92B 109.9 . . ?
C91 C92 H92C 88.0 . . ?
C91 C92 H92D 125.6 . . ?
C91 C92 C90 23.6(10) . . ?
C87 C86 H86A 110.9 . . ?
C87 C86 H86B 110.9 . . ?
H86A C86 H86B 108.9 . . ?
C85 C86 C87 104.2(6) . . ?
C85 C86 H86A 110.9 . . ?
C85 C86 H86B 110.9 . . ?
O1 C80 H80A 110.1 . . ?
O1 C80 H80B 110.1 . . ?
O1 C80 C81 108.2(6) . . ?
H80A C80 H80B 108.4 . . ?
C81 C80 H80A 110.1 . . ?
C81 C80 H80B 110.1 . . ?
C92 C91 H91A 110.9 . . ?
C92 C91 H91B 110.9 . . ?
C92 C91 C89 104.4(17) . . ?
H91A C91 H91B 108.9 . . ?
C89 C91 H91A 110.9 . . ?
C89 C91 H91B 110.9 . . ?
C88 C89 C91 103.4(10) . . ?
C88 C89 H89A 111.1 . . ?
C88 C89 H89B 111.1 . . ?
C88 C89 H89C 111.4 . . ?
C88 C89 H89D 111.4 . . ?
C91 C89 H89A 111.1 . . ?
C91 C89 H89B 111.1 . . ?
C91 C89 H89C 88.3 . . ?
C91 C89 H89D 130.6 . . ?
H89A C89 H89B 109.0 . . ?
H89A C89 H89C 126.9 . . ?
H89A C89 H89D 23.4 . . ?
H89B C89 H89C 24.0 . . ?
H89B C89 H89D 88.1 . . ?
C86 C85 H85A 111.4 . . ?
C86 C85 H85B 111.4 . . ?
H85A C85 H85B 109.3 . . ?
C84 C85 C86 101.9(6) . . ?
C84 C85 H85A 111.4 . . ?
C84 C85 H85B 111.4 . . ?
O2 C84 C85 107.4(6) . . ?
O2 C84 H84A 110.2 . . ?
O2 C84 H84B 110.2 . . ?
C85 C84 H84A 110.2 . . ?
C85 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
O1 C83 H83A 109.7 . . ?
O1 C83 H83B 109.7 . . ?
O1 C83 C82 109.8(6) . . ?
H83A C83 H83B 108.2 . . ?
C82 C83 H83A 109.7 . . ?
C91 C90a C92 57(3) . . ?
C91 C90a C89 92(4) . . ?
C91 C90a H90A 155.5 . . ?
C91 C90a H90B 63.3 . . ?
C89 C90a C92 100.6(11) . . ?
C89 C90a H90A 111.6 . . ?
C89 C90a H90B 111.6 . . ?
C82 C83 H83B 109.7 . . ?
C80 C81 H81A 110.1 . . ?
C80 C81 H81B 110.1 . . ?
C80 C81 C82 107.9(6) . . ?
H81A C81 H81B 108.4 . . ?
C82 C81 H81A 110.1 . . ?
C82 C81 H81B 110.1 . . ?
C83 C82 C81 102.8(6) . . ?
C83 C82 H82A 111.2 . . ?
C83 C82 H82B 111.2 . . ?
C81 C82 H82A 111.2 . . ?
C81 C82 H82B 111.2 . . ?
H82A C82 H82B 109.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 N1 C60 C65 -65.1(5) . . . . ?
Bi1 N1 C60 C61 111.4(4) . . . . ?
Bi1 N2 C70 C75 67.4(4) . . . . ?
Bi1 N2 C70 C71 -108.2(4) . . . . ?
C88 O3 C92 C90a -3.9(8) . . . . ?
P2 N2 C70 C75 -92.2(5) . . . . ?
P2 N2 C70 C71 92.2(5) . . . . ?
P2 C15 C10 Bi1 7.3(5) . . . . ?
P2 C15 C10 C11 -174.8(3) . . . . ?
P2 C50 C55 C54 178.8(4) . . . . ?
P2 C40 C45 C44 179.2(4) . . . . ?
P1 N1 C60 C65 93.0(5) . . . . ?
P1 N1 C60 C61 -90.4(5) . . . . ?
P1 C30 C31 C32 175.7(4) . . . . ?
P1 C20 C25 C24 -170.3(4) . . . . ?
P1 C20 C21 C22 169.7(4) . . . . ?
P1 C11 C10 Bi1 -1.6(5) . . . . ?
P1 C11 C10 C15 -179.4(3) . . . . ?
O3 C88 C89 C91 -19.8(11) . . . . ?
O3 C92 C91 C89 13.3(15) . . . . ?
N1 P1 C30 C35 71.4(4) . . . . ?
N1 P1 C30 C31 -103.6(4) . . . . ?
N1 P1 C20 C25 -139.7(4) . . . . ?
N1 P1 C20 C21 50.0(4) . . . . ?
N1 P1 C11 C12 177.4(4) . . . . ?
N1 P1 C11 C10 -5.6(4) . . . . ?
N1 C60 C61 C66 4.1(6) . . . . ?
N1 C60 C61 C62 -176.2(4) . . . . ?
N2 P2 C15 C14 -176.6(3) . . . . ?
N2 P2 C15 C10 1.7(4) . . . . ?
N2 P2 C50 C51 107.5(4) . . . . ?
N2 P2 C50 C55 -68.9(4) . . . . ?
N2 P2 C40 C41 -42.4(4) . . . . ?
N2 P2 C40 C45 139.5(4) . . . . ?
C72 C73 C74 C75 0.4(7) . . . . ?
C72 C71 C70 N2 174.1(4) . . . . ?
C72 C71 C70 C75 -1.5(6) . . . . ?
C13 C12 C11 P1 177.9(4) . . . . ?
C13 C12 C11 C10 1.0(7) . . . . ?
C13 C14 C15 P2 175.4(4) . . . . ?
C13 C14 C15 C10 -2.9(7) . . . . ?
C35 C30 C31 C32 0.8(7) . . . . ?
C35 C34 C33 C32 0.8(8) . . . . ?
C65 C60 C61 C66 -179.3(4) . . . . ?
C65 C60 C61 C62 0.4(7) . . . . ?
C65 C64 C63 C62 1.6(7) . . . . ?
C65 C64 C63 C67 -179.5(5) . . . . ?
C12 C13 C14 C15 1.2(7) . . . . ?
C12 C11 C10 Bi1 175.4(3) . . . . ?
C12 C11 C10 C15 -2.5(6) . . . . ?
C30 P1 N1 Bi1 130.0(2) . . . . ?
C30 P1 N1 C60 -27.6(4) . . . . ?
C30 P1 C20 C25 -11.3(4) . . . . ?
C30 P1 C20 C21 178.4(3) . . . . ?
C30 P1 C11 C12 55.0(4) . . . . ?
C30 P1 C11 C10 -128.0(4) . . . . ?
C30 C35 C34 C33 0.7(8) . . . . ?
C30 C31 C32 C33 0.6(8) . . . . ?
C60 C65 C64 C63 -1.2(7) . . . . ?
C60 C61 C62 C63 0.1(7) . . . . ?
C14 C13 C12 C11 -0.3(7) . . . . ?
C14 C15 C10 Bi1 -174.4(3) . . . . ?
C14 C15 C10 C11 3.5(7) . . . . ?
C73 C72 C71 C76 -178.7(4) . . . . ?
C73 C72 C71 C70 0.5(7) . . . . ?
C15 P2 N2 Bi1 -9.0(3) . . . . ?
C15 P2 N2 C70 149.9(4) . . . . ?
C15 P2 C50 C51 -10.6(5) . . . . ?
C15 P2 C50 C55 173.0(4) . . . . ?
C15 P2 C40 C41 74.2(4) . . . . ?
C15 P2 C40 C45 -103.9(4) . . . . ?
C20 P1 N1 Bi1 -104.9(2) . . . . ?
C20 P1 N1 C60 97.5(4) . . . . ?
C20 P1 C30 C35 -60.3(4) . . . . ?
C20 P1 C30 C31 124.8(4) . . . . ?
C20 P1 C11 C12 -57.6(4) . . . . ?
C20 P1 C11 C10 119.4(4) . . . . ?
C20 C25 C24 C23 2.3(8) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C31 C32 C33 C34 -1.4(8) . . . . ?
C11 P1 N1 Bi1 9.5(3) . . . . ?
C11 P1 N1 C60 -148.1(4) . . . . ?
C11 P1 C30 C35 -170.5(4) . . . . ?
C11 P1 C30 C31 14.5(5) . . . . ?
C11 P1 C20 C25 104.0(4) . . . . ?
C11 P1 C20 C21 -66.3(4) . . . . ?
O2 C87 C86 C85 -24.2(8) . . . . ?
C25 C20 C21 C22 -1.1(7) . . . . ?
C68 C65 C60 N1 -3.9(7) . . . . ?
C68 C65 C60 C61 179.5(4) . . . . ?
C68 C65 C64 C63 179.4(5) . . . . ?
C76 C71 C70 N2 -6.7(6) . . . . ?
C76 C71 C70 C75 177.7(4) . . . . ?
C71 C72 C73 C74 0.1(7) . . . . ?
C71 C72 C73 C77 179.4(4) . . . . ?
C41 C40 C45 C44 1.1(7) . . . . ?
C41 C42 C43 C44 1.2(7) . . . . ?
C61 C62 C63 C64 -1.1(7) . . . . ?
C61 C62 C63 C67 -179.9(5) . . . . ?
C74 C75 C70 N2 -173.7(4) . . . . ?
C74 C75 C70 C71 1.9(6) . . . . ?
C52 C51 C50 P2 -178.5(4) . . . . ?
C52 C51 C50 C55 -2.1(7) . . . . ?
C21 C20 C25 C24 -0.3(7) . . . . ?
C51 C52 C53 C54 1.6(7) . . . . ?
C51 C50 C55 C54 2.3(7) . . . . ?
C50 P2 N2 Bi1 -128.9(2) . . . . ?
C50 P2 N2 C70 30.0(4) . . . . ?
C50 P2 C15 C14 -53.2(4) . . . . ?
C50 P2 C15 C10 125.1(4) . . . . ?
C50 P2 C40 C41 -170.4(4) . . . . ?
C50 P2 C40 C45 11.4(4) . . . . ?
C64 C65 C60 N1 176.8(4) . . . . ?
C64 C65 C60 C61 0.1(7) . . . . ?
C77 C73 C74 C75 -179.0(4) . . . . ?
C70 C75 C74 C73 -1.3(7) . . . . ?
O1 C80 C81 C82 -15.3(10) . . . . ?
O1 C83 C82 C81 -1.1(10) . . . . ?
C66 C61 C62 C63 179.8(4) . . . . ?
C55 C54 C53 C52 -1.4(7) . . . . ?
C78 C75 C74 C73 176.1(4) . . . . ?
C78 C75 C70 N2 8.9(6) . . . . ?
C78 C75 C70 C71 -175.5(4) . . . . ?
C40 P2 N2 Bi1 107.3(2) . . . . ?
C40 P2 N2 C70 -93.8(4) . . . . ?
C40 P2 C15 C14 60.2(4) . . . . ?
C40 P2 C15 C10 -121.5(4) . . . . ?
C40 P2 C50 C51 -123.5(4) . . . . ?
C40 P2 C50 C55 60.1(4) . . . . ?
C40 C41 C42 C43 -0.8(7) . . . . ?
C40 C45 C44 C43 -0.6(7) . . . . ?
C45 C44 C43 C42 -0.5(7) . . . . ?
C42 C41 C40 P2 -178.6(4) . . . . ?
C42 C41 C40 C45 -0.4(7) . . . . ?
C24 C23 C22 C21 1.3(8) . . . . ?
C22 C23 C24 C25 -2.8(8) . . . . ?
C34 C35 C30 P1 -176.6(4) . . . . ?
C34 C35 C30 C31 -1.4(7) . . . . ?
C88 O3 C92 C91 -27.5(12) . . . . ?
C53 C54 C55 C50 -0.5(7) . . . . ?
C53 C52 C51 C50 0.2(7) . . . . ?
C87 O2 C84 C85 14.9(8) . . . . ?
C87 C86 C85 C84 31.8(8) . . . . ?
C92 O3 C88 C89 29.6(7) . . . . ?
C92 C91 C89 C88 4.2(15) . . . . ?
C86 C85 C84 O2 -29.1(8) . . . . ?
C80 O1 C83 C82 -8.3(9) . . . . ?
C80 C81 C82 C83 9.8(10) . . . . ?
C84 O2 C87 C86 6.0(7) . . . . ?
C90a C92 C91 C89 -64(4) . . . . ?
O3 C88 C89 C90a -45.2(9) . . . . ?
O3 C92 C91 C90a 78(4) . . . . ?
O3 C92 C90a C91 -109(4) . . . . ?
O3 C92 C90a C89 -23.2(10) . . . . ?
C91 C92 C90a C89 86(4) . . . . ?
C92 C91 C89 C90a 94(4) . . . . ?
C90a C91 C89 C88 -90(4) . . . . ?
C92 C91 C90a C89 -101.2(19) . . . . ?
C83 O1 C80 C81 14.6(8) . . . . ?
C89 C91 C90a C92 101.2(19) . . . . ?
C88 C89 C90a C92 39.6(9) . . . . ?
C88 C89 C90a C91 96(4) . . . . ?
C91 C89 C90a C92 -56(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_siumbelia230505_1_0m
_database_code_depnum_ccdc_archive 'CCDC 2446711'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H53 Cl Mg N2 O P2, C4 H10 O'
_chemical_formula_sum            'C56 H63 Cl Mg N2 O2 P2'
_chemical_formula_weight         917.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1739(4)
_cell_length_b                   12.6388(5)
_cell_length_c                   36.2781(12)
_cell_angle_alpha                88.6980(10)
_cell_angle_beta                 81.1000(10)
_cell_angle_gamma                64.7300(10)
_cell_volume                     4981.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.25
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1329 before and 0.0722 after correction.
The Ratio of minimum to maximum transmission is 0.9258.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-3.00 -2.00 -3.00 0.0400
-2.00 -1.00 -1.00 0.0380
-1.00 1.00 1.00 0.0920
-1.00 -3.00 -3.00 0.0920
-1.00 -1.00 -1.00 0.0150
-1.00 -1.00 1.00 0.0280
0.00 -3.00 -2.00 0.1290
1.00 2.00 2.00 0.0780
1.00 1.00 1.00 0.0510
1.00 1.00 -1.00 0.0440
2.00 3.00 3.00 0.0670
3.00 2.00 3.00 0.0970
3.00 0.00 -1.00 0.1180

_exptl_crystal_size_max          0.347
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            119272
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         1.874
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14067
_reflns_number_total             17524
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         17524
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²+2.9926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1215
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H7BC(0.6) H7BD(0.6) H7AA(0.4) H7AB(0.4) H6BC(0.6) H6BD(0.6)
 H6AA(0.4) H6AB(0.4) C8A(0.6) H8AA(0.6) H8AB(0.6) C5A(0.6) H5AA(0.6) H5AB(0.6)
 C5B(0.4) H5BA(0.4) H5BB(0.4) C8B(0.4) H8BA(0.4) H8BB(0.4)
3.a Secondary CH2 refined with riding coordinates:
 C154(H15A,H15B), C156(H15F,H15G), C4(H4A,H4B), C150(H15K,H15L), C1(H1A,H1B),
 C152(H15M,H15N), C3(H3A,H3B), C2(H2A,H2B), C7(H7BC,H7BD), C7(H7AA,H7AB),
 C6(H6BC,H6BD), C6(H6AA,H6AB), C8A(H8AA,H8AB), C5A(H5AA,H5AB), C5B(H5BA,H5BB),
 C8B(H8BA,H8BB)
3.b Aromatic/amide H refined with riding coordinates:
 C51(H51), C125(H125), C111(H111), C123(H123), C105(H105), C52(H52),
 C113(H113), C82(H82), C91(H91), C14(H14), C104(H104), C72(H72), C112(H112),
 C41(H41), C121(H121), C42(H42), C44(H44), C124(H124), C45(H45), C122(H122),
 C12(H12), C55(H55), C115(H115), C101(H101), C31(H31), C32(H32), C43(H43),
 C103(H103), C25(H25), C21(H21), C102(H102), C13(H13), C92(H92), C114(H114),
 C64(H64), C84(H84), C53(H53), C83(H83), C22(H22), C33(H33), C95(H95), C34(H34),
  C24(H24), C74(H74), C35(H35), C142(H142), C23(H23), C93(H93), C54(H54),
 C94(H94), C144(H144), C132(H132), C62(H62), C134(H134)
3.c Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C68(H68A,H68B,H68C), C136(H13A,H13B,H13C), C138(H13D,
 H13E,H13F), C155(H15C,H15D,H15E), C78(H78A,H78B,H78C), C66(H66A,H66B,H66C),
 C147(H14A,H14B,H14C), C67(H67A,H67B,H67C), C137(H13G,H13H,H13I), C77(H77A,H77B,
 H77C), C157(H15H,H15I,H15J), C148(H14D,H14E,H14F), C153(H15O,H15P,H15Q),
 C146(H14G,H14H,H14I), C151(H15R,H15S,H15T)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P4 P 0.32528(5) 1.21625(5) 0.42275(2) 0.01774(13) Uani 1 1 d . . . . .
P3 P 0.75221(5) 0.83762(5) 0.39386(2) 0.01754(13) Uani 1 1 d . . . . .
P2 P 0.73216(5) 0.73519(5) 0.07746(2) 0.01759(13) Uani 1 1 d . . . . .
Cl1 Cl 0.70929(6) 0.39971(5) 0.09898(2) 0.02733(14) Uani 1 1 d . . . . .
P1 P 1.08815(5) 0.33495(5) 0.11081(2) 0.01923(13) Uani 1 1 d . . . . .
Cl2 Cl 0.68905(6) 1.19906(6) 0.41178(2) 0.03711(17) Uani 1 1 d . . . . .
Mg1 Mg 0.79576(7) 0.50694(6) 0.12787(2) 0.01895(17) Uani 1 1 d . . . . .
Mg2 Mg 0.60114(7) 1.10866(7) 0.37602(2) 0.02233(18) Uani 1 1 d . . . . .
O4 O 0.36550(17) 0.75408(15) 0.38486(5) 0.0337(4) Uani 1 1 d . . . . .
O1 O 0.70086(15) 0.52062(14) 0.18149(4) 0.0274(4) Uani 1 1 d . . . . .
N3 N 0.74951(17) 0.92945(16) 0.36240(5) 0.0191(4) Uani 1 1 d . . . . .
O2 O 0.63751(17) 1.17016(17) 0.32476(6) 0.0458(5) Uani 1 1 d . . . . .
N2 N 0.68427(17) 0.69527(16) 0.11640(5) 0.0194(4) Uani 1 1 d . . . . .
N4 N 0.40121(17) 1.23441(16) 0.38518(5) 0.0209(4) Uani 1 1 d . . . . .
O3 O 1.11610(18) -0.18974(18) 0.05484(5) 0.0445(5) Uani 1 1 d . . . . .
N1 N 0.96854(17) 0.36544(16) 0.14152(5) 0.0202(4) Uani 1 1 d . . . . .
C80 C 0.5292(2) 1.01412(19) 0.41399(6) 0.0187(5) Uani 1 1 d . . . . .
C81 C 0.6056(2) 0.90262(18) 0.42424(6) 0.0168(4) Uani 1 1 d . . . . .
C50 C 0.7198(2) 0.88281(19) 0.07921(6) 0.0199(5) Uani 1 1 d . . . . .
C85 C 0.4161(2) 1.07127(18) 0.43717(6) 0.0177(5) Uani 1 1 d . . . . .
C51 C 0.6034(2) 0.9748(2) 0.09036(6) 0.0228(5) Uani 1 1 d . . . . .
H51 H 0.532735 0.959372 0.094840 0.027 Uiso 1 1 calc R U . . .
C130 C 0.8348(2) 0.89471(19) 0.32833(6) 0.0210(5) Uani 1 1 d . . . . .
C120 C 0.1730(2) 1.23416(19) 0.41808(6) 0.0193(5) Uani 1 1 d . . . . .
C125 C 0.1376(2) 1.1426(2) 0.42262(6) 0.0230(5) Uani 1 1 d . . . . .
H125 H 0.193888 1.068059 0.429161 0.028 Uiso 1 1 calc R U . . .
C140 C 0.3451(2) 1.30679(19) 0.35632(6) 0.0206(5) Uani 1 1 d . . . . .
C111 C 0.3943(2) 1.3466(2) 0.46631(7) 0.0237(5) Uani 1 1 d . . . . .
H111 H 0.470685 1.312042 0.449942 0.028 Uiso 1 1 calc R U . . .
C71 C 0.4678(2) 0.7832(2) 0.14636(6) 0.0244(5) Uani 1 1 d . . . . .
C123 C -0.0617(2) 1.2689(2) 0.40823(7) 0.0297(6) Uani 1 1 d . . . . .
H123 H -0.141903 1.280777 0.404817 0.036 Uiso 1 1 calc R U . . .
C105 C 0.6821(2) 0.6630(2) 0.37728(7) 0.0235(5) Uani 1 1 d . . . . .
H105 H 0.607873 0.705720 0.393936 0.028 Uiso 1 1 calc R U . . .
C52 C 0.5909(2) 1.0879(2) 0.09488(7) 0.0274(6) Uani 1 1 d . . . . .
H52 H 0.511818 1.149717 0.102838 0.033 Uiso 1 1 calc R U . . .
C11 C 1.0466(2) 0.45021(19) 0.07826(6) 0.0202(5) Uani 1 1 d . . . . .
C113 C 0.2671(2) 1.4758(2) 0.51915(7) 0.0296(6) Uani 1 1 d . . . . .
H113 H 0.255902 1.530683 0.538462 0.036 Uiso 1 1 calc R U . . .
C40 C 0.6505(2) 0.73390(19) 0.03946(6) 0.0195(5) Uani 1 1 d . . . . .
C82 C 0.5731(2) 0.85005(19) 0.45567(6) 0.0193(5) Uani 1 1 d . . . . .
H82 H 0.627616 0.773941 0.461640 0.023 Uiso 1 1 calc R U . . .
C10 C 0.9262(2) 0.53706(19) 0.08800(6) 0.0192(5) Uani 1 1 d . . . . .
C91 C 0.8558(2) 0.9037(2) 0.44561(6) 0.0239(5) Uani 1 1 d . . . . .
H91 H 0.791998 0.979266 0.443489 0.029 Uiso 1 1 calc R U . . .
C110 C 0.2981(2) 1.31843(18) 0.46146(6) 0.0194(5) Uani 1 1 d . . . . .
C90 C 0.8673(2) 0.8080(2) 0.42403(6) 0.0203(5) Uani 1 1 d . . . . .
C14 C 0.9651(2) 0.6336(2) 0.03123(6) 0.0241(5) Uani 1 1 d . . . . .
H14 H 0.936530 0.697118 0.015293 0.029 Uiso 1 1 calc R U . . .
C104 C 0.6953(2) 0.5657(2) 0.35658(7) 0.0308(6) Uani 1 1 d . . . . .
H104 H 0.630772 0.541314 0.359433 0.037 Uiso 1 1 calc R U . . .
C72 C 0.3754(2) 0.8595(2) 0.17359(7) 0.0306(6) Uani 1 1 d . . . . .
H72 H 0.294249 0.865475 0.175256 0.037 Uiso 1 1 calc R U . . .
C112 C 0.3783(2) 1.4251(2) 0.49506(7) 0.0285(6) Uani 1 1 d . . . . .
H112 H 0.443812 1.444131 0.498246 0.034 Uiso 1 1 calc R U . . .
C41 C 0.6244(2) 0.6380(2) 0.03531(6) 0.0242(5) Uani 1 1 d . . . . .
H41 H 0.647730 0.576717 0.052238 0.029 Uiso 1 1 calc R U . . .
C121 C 0.0889(2) 1.3433(2) 0.40863(6) 0.0227(5) Uani 1 1 d . . . . .
H121 H 0.111919 1.406298 0.405502 0.027 Uiso 1 1 calc R U . . .
C42 C 0.5645(2) 0.6322(2) 0.00653(7) 0.0284(6) Uani 1 1 d . . . . .
H42 H 0.547189 0.566496 0.003718 0.034 Uiso 1 1 calc R U . . .
C44 C 0.5561(2) 0.8159(2) -0.01453(6) 0.0279(6) Uani 1 1 d . . . . .
H44 H 0.532332 0.876950 -0.031525 0.034 Uiso 1 1 calc R U . . .
C124 C 0.0205(2) 1.1603(2) 0.41760(7) 0.0288(6) Uani 1 1 d . . . . .
H124 H -0.003285 1.097715 0.420602 0.035 Uiso 1 1 calc R U . . .
C45 C 0.6173(2) 0.8221(2) 0.01392(6) 0.0242(5) Uani 1 1 d . . . . .
H45 H 0.636871 0.886661 0.016052 0.029 Uiso 1 1 calc R U . . .
C122 C -0.0275(2) 1.3601(2) 0.40381(7) 0.0277(5) Uani 1 1 d . . . . .
H122 H -0.084336 1.434576 0.397439 0.033 Uiso 1 1 calc R U . . .
C12 C 1.1246(2) 0.4512(2) 0.04582(6) 0.0242(5) Uani 1 1 d . . . . .
H12 H 1.204928 0.389492 0.039805 0.029 Uiso 1 1 calc R U . . .
C55 C 0.8213(2) 0.9072(2) 0.07168(7) 0.0276(5) Uani 1 1 d . . . . .
H55 H 0.900539 0.845845 0.063605 0.033 Uiso 1 1 calc R U . . .
C60 C 0.9765(2) 0.3197(2) 0.17788(6) 0.0217(5) Uani 1 1 d . . . . .
C135 C 0.8050(2) 0.8541(2) 0.29714(7) 0.0269(5) Uani 1 1 d . . . . .
C115 C 0.1884(2) 1.3670(2) 0.48639(7) 0.0235(5) Uani 1 1 d . . . . .
H115 H 0.123586 1.345998 0.483930 0.028 Uiso 1 1 calc R U . . .
C101 C 0.8869(2) 0.6332(2) 0.34913(6) 0.0252(5) Uani 1 1 d . . . . .
H101 H 0.953020 0.655406 0.346617 0.030 Uiso 1 1 calc R U . . .
C70 C 0.5873(2) 0.77583(19) 0.14310(6) 0.0207(5) Uani 1 1 d . . . . .
C30 C 1.2220(2) 0.3238(2) 0.13003(6) 0.0226(5) Uani 1 1 d . . . . .
C15 C 0.8895(2) 0.62933(19) 0.06362(6) 0.0193(5) Uani 1 1 d . . . . .
C31 C 1.2789(2) 0.3976(2) 0.11922(7) 0.0298(6) Uani 1 1 d . . . . .
H31 H 1.251712 0.450486 0.100033 0.036 Uiso 1 1 calc R U . . .
C76 C 0.4389(2) 0.7084(2) 0.12139(7) 0.0320(6) Uani 1 1 d . . . . .
H76A H 0.359367 0.708943 0.131736 0.048 Uiso 1 1 calc R U . . .
H76B H 0.503330 0.627972 0.119750 0.048 Uiso 1 1 calc R U . . .
H76C H 0.435132 0.739632 0.096405 0.048 Uiso 1 1 calc R U . . .
C32 C 1.3747(3) 0.3942(2) 0.13630(8) 0.0382(7) Uani 1 1 d . . . . .
H32 H 1.413561 0.443829 0.128490 0.046 Uiso 1 1 calc R U . . .
C43 C 0.5293(2) 0.7214(2) -0.01826(7) 0.0290(6) Uani 1 1 d . . . . .
H43 H 0.487078 0.717399 -0.037733 0.035 Uiso 1 1 calc R U . . .
C20 C 1.1400(2) 0.20038(19) 0.08285(6) 0.0220(5) Uani 1 1 d . . . . .
C73 C 0.3981(2) 0.9268(2) 0.19825(7) 0.0319(6) Uani 1 1 d . . . . .
C100 C 0.7773(2) 0.69804(19) 0.37367(6) 0.0215(5) Uani 1 1 d . . . . .
C103 C 0.8022(3) 0.5047(2) 0.33192(7) 0.0343(6) Uani 1 1 d . . . . .
H103 H 0.809840 0.440174 0.317113 0.041 Uiso 1 1 calc R U . . .
C25 C 1.2549(2) 0.1064(2) 0.08197(7) 0.0299(6) Uani 1 1 d . . . . .
H25 H 1.309067 0.108779 0.097847 0.036 Uiso 1 1 calc R U . . .
C21 C 1.0605(2) 0.1942(2) 0.06012(7) 0.0268(5) Uani 1 1 d . . . . .
H21 H 0.980697 0.256565 0.061158 0.032 Uiso 1 1 calc R U . . .
C68 C 1.0038(3) 0.4960(2) 0.19913(7) 0.0319(6) Uani 1 1 d . . . . .
H68A H 0.977000 0.543878 0.222509 0.048 Uiso 1 1 calc R U . . .
H68B H 0.951424 0.538503 0.180787 0.048 Uiso 1 1 calc R U . . .
H68C H 1.089475 0.479658 0.189426 0.048 Uiso 1 1 calc R U . . .
C141 C 0.3337(2) 1.4218(2) 0.35396(7) 0.0277(5) Uani 1 1 d . . . . .
C102 C 0.8983(2) 0.5370(2) 0.32864(7) 0.0321(6) Uani 1 1 d . . . . .
H102 H 0.972564 0.492905 0.312200 0.038 Uiso 1 1 calc R U . . .
C13 C 1.0825(2) 0.5440(2) 0.02249(7) 0.0266(5) Uani 1 1 d . . . . .
H13 H 1.134606 0.546018 0.000376 0.032 Uiso 1 1 calc R U . . .
C131 C 0.9452(2) 0.9068(2) 0.32471(7) 0.0251(5) Uani 1 1 d . . . . .
C92 C 0.9381(2) 0.8878(2) 0.47012(7) 0.0308(6) Uani 1 1 d . . . . .
H92 H 0.930023 0.952677 0.484863 0.037 Uiso 1 1 calc R U . . .
C136 C 0.9799(2) 0.9528(2) 0.35681(7) 0.0302(6) Uani 1 1 d . . . . .
H13A H 1.017783 0.888864 0.373125 0.045 Uiso 1 1 calc R U . . .
H13B H 0.906023 1.014541 0.371045 0.045 Uiso 1 1 calc R U . . .
H13C H 1.038573 0.984893 0.347158 0.045 Uiso 1 1 calc R U . . .
C114 C 0.1730(2) 1.4460(2) 0.51492(7) 0.0284(6) Uani 1 1 d . . . . .
H114 H 0.097161 1.479795 0.531593 0.034 Uiso 1 1 calc R U . . .
C64 C 1.0029(2) 0.3366(2) 0.24162(7) 0.0311(6) Uani 1 1 d . . . . .
H64 H 1.016766 0.377737 0.260639 0.037 Uiso 1 1 calc R U . . .
C84 C 0.3811(2) 1.02256(19) 0.46920(6) 0.0190(5) Uani 1 1 d . . . . .
H84 H 0.304318 1.065284 0.484735 0.023 Uiso 1 1 calc R U . . .
C53 C 0.6926(2) 1.1115(2) 0.08790(7) 0.0307(6) Uani 1 1 d . . . . .
H53 H 0.683931 1.189137 0.091311 0.037 Uiso 1 1 calc R U . . .
C83 C 0.4596(2) 0.91094(19) 0.47813(6) 0.0200(5) Uani 1 1 d . . . . .
H83 H 0.435817 0.876249 0.499538 0.024 Uiso 1 1 calc R U . . .
C22 C 1.0972(2) 0.0973(2) 0.03591(7) 0.0317(6) Uani 1 1 d . . . . .
H22 H 1.043053 0.093667 0.020230 0.038 Uiso 1 1 calc R U . . .
C63 C 0.9925(2) 0.2332(2) 0.24994(7) 0.0333(6) Uani 1 1 d . . . . .
C138 C 0.6859(3) 0.8426(2) 0.29877(7) 0.0337(6) Uani 1 1 d . . . . .
H13D H 0.699494 0.762101 0.304376 0.051 Uiso 1 1 calc R U . . .
H13E H 0.657124 0.861320 0.274636 0.051 Uiso 1 1 calc R U . . .
H13F H 0.623812 0.896822 0.318371 0.051 Uiso 1 1 calc R U . . .
C75 C 0.6121(2) 0.8428(2) 0.16830(6) 0.0241(5) Uani 1 1 d . . . . .
C65 C 0.9937(2) 0.3820(2) 0.20636(7) 0.0259(5) Uani 1 1 d . . . . .
C33 C 1.4137(2) 0.3190(2) 0.16458(8) 0.0376(7) Uani 1 1 d . . . . .
H33 H 1.477949 0.318202 0.176622 0.045 Uiso 1 1 calc R U . . .
C95 C 0.9627(2) 0.6988(2) 0.42711(7) 0.0286(6) Uani 1 1 d . . . . .
H95 H 0.971841 0.633362 0.412419 0.034 Uiso 1 1 calc R U . . .
C143 C 0.2510(2) 1.4427(2) 0.29615(7) 0.0304(6) Uani 1 1 d . . . . .
C34 C 1.3592(2) 0.2448(2) 0.17537(7) 0.0320(6) Uani 1 1 d . . . . .
H34 H 1.386767 0.192497 0.194683 0.038 Uiso 1 1 calc R U . . .
C24 C 1.2908(3) 0.0092(2) 0.05800(8) 0.0381(7) Uani 1 1 d . . . . .
H24 H 1.369070 -0.055026 0.057679 0.046 Uiso 1 1 calc R U . . .
C74 C 0.5162(2) 0.9169(2) 0.19524(7) 0.0316(6) Uani 1 1 d . . . . .
H74 H 0.533150 0.962237 0.212142 0.038 Uiso 1 1 calc R U . . .
C35 C 1.2646(2) 0.2460(2) 0.15826(7) 0.0273(5) Uani 1 1 d . . . . .
H35 H 1.228385 0.193993 0.165678 0.033 Uiso 1 1 calc R U . . .
C154 C 0.3193(3) 0.7962(2) 0.42232(8) 0.0371(6) Uani 1 1 d . . . . .
H15A H 0.228267 0.834263 0.426084 0.045 Uiso 1 1 calc R U . . .
H15B H 0.347990 0.855542 0.428100 0.045 Uiso 1 1 calc R U . . .
C142 C 0.2870(2) 1.4871(2) 0.32404(7) 0.0313(6) Uani 1 1 d . . . . .
H142 H 0.279527 1.564973 0.322749 0.038 Uiso 1 1 calc R U . . .
C23 C 1.2133(3) 0.0058(2) 0.03476(8) 0.0363(6) Uani 1 1 d . . . . .
H23 H 1.239304 -0.059556 0.017779 0.044 Uiso 1 1 calc R U . . .
C61 C 0.9606(2) 0.2173(2) 0.18613(7) 0.0250(5) Uani 1 1 d . . . . .
C93 C 1.0317(2) 0.7782(3) 0.47325(7) 0.0362(6) Uani 1 1 d . . . . .
H93 H 1.086919 0.767654 0.490347 0.043 Uiso 1 1 calc R U . . .
C133 C 0.9981(3) 0.8340(2) 0.25976(7) 0.0356(7) Uani 1 1 d . . . . .
C155 C 0.3624(3) 0.6974(2) 0.44807(8) 0.0393(7) Uani 1 1 d . . . . .
H15C H 0.329985 0.641046 0.443276 0.059 Uiso 1 1 calc R U . . .
H15D H 0.332924 0.728183 0.474034 0.059 Uiso 1 1 calc R U . . .
H15E H 0.452589 0.658294 0.443730 0.059 Uiso 1 1 calc R U . . .
C145 C 0.3089(2) 1.2602(2) 0.32834(7) 0.0281(6) Uani 1 1 d . . . . .
C54 C 0.8072(3) 1.0217(2) 0.07592(8) 0.0338(6) Uani 1 1 d . . . . .
H54 H 0.877067 1.038180 0.070533 0.041 Uiso 1 1 calc R U . . .
C94 C 1.0445(2) 0.6847(2) 0.45153(8) 0.0371(6) Uani 1 1 d . . . . .
H94 H 1.109973 0.609900 0.453242 0.045 Uiso 1 1 calc R U . . .
C144 C 0.2627(2) 1.3290(2) 0.29895(7) 0.0340(6) Uani 1 1 d . . . . .
H144 H 0.238275 1.296788 0.280077 0.041 Uiso 1 1 calc R U . . .
C78 C 0.7393(2) 0.8357(2) 0.16733(7) 0.0315(6) Uani 1 1 d . . . . .
H78A H 0.749227 0.895214 0.151182 0.047 Uiso 1 1 calc R U . . .
H78B H 0.800709 0.757749 0.157524 0.047 Uiso 1 1 calc R U . . .
H78C H 0.750621 0.849344 0.192665 0.047 Uiso 1 1 calc R U . . .
C132 C 1.0243(2) 0.8758(2) 0.29049(7) 0.0324(6) Uani 1 1 d . . . . .
H132 H 1.099156 0.883889 0.288281 0.039 Uiso 1 1 calc R U . . .
C62 C 0.9693(2) 0.1769(2) 0.22199(7) 0.0317(6) Uani 1 1 d . . . . .
H62 H 0.958817 0.107605 0.227509 0.038 Uiso 1 1 calc R U . . .
C156 C 0.3475(3) 0.8456(2) 0.36014(8) 0.0397(7) Uani 1 1 d . . . . .
H15F H 0.394560 0.889241 0.365575 0.048 Uiso 1 1 calc R U . . .
H15G H 0.259222 0.900850 0.363404 0.048 Uiso 1 1 calc R U . . .
C66 C 0.9363(3) 0.1521(2) 0.15659(8) 0.0353(6) Uani 1 1 d . . . . .
H66A H 0.875027 0.207997 0.142682 0.053 Uiso 1 1 calc R U . . .
H66B H 0.905187 0.097667 0.168422 0.053 Uiso 1 1 calc R U . . .
H66C H 1.012929 0.108170 0.139408 0.053 Uiso 1 1 calc R U . . .
C134 C 0.8877(3) 0.8240(2) 0.26376(7) 0.0349(6) Uani 1 1 d . . . . .
H134 H 0.867684 0.795605 0.242930 0.042 Uiso 1 1 calc R U . . .
C4 C 0.6328(3) 0.4526(3) 0.19307(8) 0.0443(7) Uani 1 1 d . . . . .
H4A H 0.680096 0.385664 0.207514 0.053 Uiso 1 1 calc R U . . .
H4B H 0.613266 0.422565 0.171189 0.053 Uiso 1 1 calc R U . . .
C147 C 0.2023(3) 1.5156(3) 0.26370(8) 0.0441(7) Uani 1 1 d . . . . .
H14A H 0.114075 1.565578 0.270795 0.066 Uiso 1 1 calc R U . . .
H14B H 0.215201 1.463810 0.242178 0.066 Uiso 1 1 calc R U . . .
H14C H 0.245885 1.564753 0.257101 0.066 Uiso 1 1 calc R U . . .
C67 C 1.0099(3) 0.1832(3) 0.28815(7) 0.0471(8) Uani 1 1 d . . . . .
H67A H 1.097946 0.137944 0.288859 0.071 Uiso 1 1 calc R U . . .
H67B H 0.967947 0.131965 0.292976 0.071 Uiso 1 1 calc R U . . .
H67C H 0.975163 0.247323 0.307293 0.071 Uiso 1 1 calc R U . . .
C150 C 1.1133(3) -0.1733(3) 0.09372(8) 0.0463(7) Uani 1 1 d . . . . .
H15K H 1.039952 -0.100718 0.103393 0.056 Uiso 1 1 calc R U . . .
H15L H 1.187079 -0.162761 0.097293 0.056 Uiso 1 1 calc R U . . .
C137 C 1.0845(3) 0.8025(3) 0.22281(8) 0.0527(9) Uani 1 1 d . . . . .
H13G H 1.059247 0.869856 0.206920 0.079 Uiso 1 1 calc R U . . .
H13H H 1.081682 0.735942 0.210362 0.079 Uiso 1 1 calc R U . . .
H13I H 1.168598 0.781426 0.227246 0.079 Uiso 1 1 calc R U . . .
C1 C 0.6906(3) 0.5861(2) 0.21493(7) 0.0370(7) Uani 1 1 d . . . . .
H1A H 0.703983 0.656737 0.208644 0.044 Uiso 1 1 calc R U . . .
H1B H 0.751404 0.537340 0.230683 0.044 Uiso 1 1 calc R U . . .
C152 C 1.2293(3) -0.2785(3) 0.03655(8) 0.0449(7) Uani 1 1 d . . . . .
H15M H 1.239683 -0.356293 0.045499 0.054 Uiso 1 1 calc R U . . .
H15N H 1.299228 -0.264239 0.041994 0.054 Uiso 1 1 calc R U . . .
C77 C 0.2967(3) 1.0053(3) 0.22840(8) 0.0456(8) Uani 1 1 d . . . . .
H77A H 0.224267 1.054471 0.217199 0.068 Uiso 1 1 calc R U . . .
H77B H 0.325211 1.055232 0.240558 0.068 Uiso 1 1 calc R U . . .
H77C H 0.274953 0.957004 0.246964 0.068 Uiso 1 1 calc R U . . .
C157 C 0.3900(3) 0.7950(3) 0.32104(9) 0.0524(8) Uani 1 1 d . . . . .
H15H H 0.383626 0.857427 0.303812 0.079 Uiso 1 1 calc R U . . .
H15I H 0.338475 0.757620 0.315154 0.079 Uiso 1 1 calc R U . . .
H15J H 0.475840 0.736486 0.318446 0.079 Uiso 1 1 calc R U . . .
C148 C 0.3207(4) 1.1364(3) 0.32942(8) 0.0499(9) Uani 1 1 d . . . . .
H14D H 0.393733 1.086684 0.340251 0.075 Uiso 1 1 calc R U . . .
H14E H 0.328602 1.106552 0.303979 0.075 Uiso 1 1 calc R U . . .
H14F H 0.247286 1.135592 0.344722 0.075 Uiso 1 1 calc R U . . .
C153 C 1.2263(3) -0.2752(3) -0.00479(9) 0.0492(8) Uani 1 1 d . . . . .
H15O H 1.300291 -0.339914 -0.017825 0.074 Uiso 1 1 calc R U . . .
H15P H 1.223580 -0.200551 -0.013787 0.074 Uiso 1 1 calc R U . . .
H15Q H 1.153097 -0.282999 -0.009687 0.074 Uiso 1 1 calc R U . . .
C146 C 0.3712(4) 1.4749(3) 0.38349(9) 0.0571(10) Uani 1 1 d . . . . .
H14G H 0.372220 1.548809 0.375099 0.086 Uiso 1 1 calc R U . . .
H14H H 0.453566 1.420713 0.388001 0.086 Uiso 1 1 calc R U . . .
H14I H 0.312364 1.489931 0.406650 0.086 Uiso 1 1 calc R U . . .
C3 C 0.5175(3) 0.5373(3) 0.21699(9) 0.0553(9) Uani 1 1 d . . . . .
H3A H 0.485456 0.496316 0.236251 0.066 Uiso 1 1 calc R U . . .
H3B H 0.452927 0.580885 0.201713 0.066 Uiso 1 1 calc R U . . .
C151 C 1.1097(4) -0.2740(3) 0.11603(10) 0.0609(9) Uani 1 1 d . . . . .
H15R H 1.046529 -0.294685 0.109019 0.091 Uiso 1 1 calc R U . . .
H15S H 1.090162 -0.251137 0.142721 0.091 Uiso 1 1 calc R U . . .
H15T H 1.190117 -0.341631 0.110865 0.091 Uiso 1 1 calc R U . . .
C2 C 0.5600(3) 0.6197(3) 0.23492(9) 0.0562(10) Uani 1 1 d . . . . .
H2A H 0.506190 0.702641 0.231195 0.067 Uiso 1 1 calc R U . . .
H2B H 0.558769 0.608267 0.262041 0.067 Uiso 1 1 calc R U . . .
C7 C 0.5972(3) 1.2529(3) 0.26742(9) 0.0548(9) Uani 1 1 d . . . . .
H7BC H 0.631567 1.235391 0.240523 0.066 Uiso 0.6 1 calc R U P A 1
H7BD H 0.506362 1.294565 0.270757 0.066 Uiso 0.6 1 calc R U P A 1
H7AA H 0.640921 1.232380 0.241380 0.066 Uiso 0.4 1 calc R U P B -1
H7AB H 0.510744 1.307666 0.266248 0.066 Uiso 0.4 1 calc R U P B -1
C6 C 0.6542(3) 1.3180(3) 0.28678(9) 0.0528(9) Uani 1 1 d . . . . .
H6BC H 0.739390 1.296749 0.274111 0.063 Uiso 0.6 1 calc R U P C 1
H6BD H 0.606019 1.403524 0.285447 0.063 Uiso 0.6 1 calc R U P C 1
H6AA H 0.592508 1.387336 0.302345 0.063 Uiso 0.4 1 calc R U P D -1
H6AB H 0.712136 1.339141 0.269477 0.063 Uiso 0.4 1 calc R U P D -1
C8A C 0.6419(8) 1.1438(8) 0.2904(2) 0.0406(19) Uani 0.6 1 d . . P E 1
H8AA H 0.590113 1.101798 0.288989 0.049 Uiso 0.6 1 calc R U P E 1
H8AB H 0.727672 1.090649 0.279634 0.049 Uiso 0.6 1 calc R U P E 1
C5A C 0.6548(5) 1.2857(4) 0.32709(13) 0.0367(11) Uani 0.6 1 d . . P E 1
H5AA H 0.586026 1.346577 0.343967 0.044 Uiso 0.6 1 calc R U P E 1
H5AB H 0.733735 1.271371 0.335238 0.044 Uiso 0.6 1 calc R U P E 1
C5B C 0.7215(7) 1.2070(9) 0.3107(2) 0.052(2) Uani 0.4 1 d . . P E -1
H5BA H 0.790651 1.144324 0.294474 0.062 Uiso 0.4 1 calc R U P E -1
H5BB H 0.754199 1.229662 0.330948 0.062 Uiso 0.4 1 calc R U P E -1
C8B C 0.5978(11) 1.1396(13) 0.2849(3) 0.038(3) Uani 0.4 1 d . . P E -1
H8BA H 0.660987 1.066998 0.271194 0.046 Uiso 0.4 1 calc R U P E -1
H8BB H 0.516059 1.138402 0.288739 0.046 Uiso 0.4 1 calc R U P E -1


_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
P4 N4 1.5944(19) . ?
P4 C85 1.805(2) . ?
P4 C120 1.804(2) . ?
P4 C110 1.823(2) . ?
C8Aa H8AA 0.9900 . ?
C8Aa H8AB 0.9900 . ?
C5Aa H5AA 0.9900 . ?
C5Aa H5AB 0.9900 . ?
C5Aa C5B 1.092(10) . ?
C8Aa C5B 1.739(11) . ?
C8Aa C8B 0.624(10) . ?
P3 N3 1.6029(19) . ?
P3 C81 1.804(2) . ?
P3 C90 1.820(2) . ?
P3 C100 1.809(2) . ?
P2 N2 1.5981(19) . ?
P2 C50 1.809(2) . ?
P2 C40 1.824(2) . ?
P2 C15 1.805(2) . ?
Cl1 Mg1 2.3807(9) . ?
P1 N1 1.5963(19) . ?
P1 C11 1.803(2) . ?
P1 C30 1.820(2) . ?
P1 C20 1.812(2) . ?
Cl2 Mg2 2.3822(10) . ?
Mg1 O1 2.0733(17) . ?
Mg1 N2 2.248(2) . ?
Mg1 N1 2.222(2) . ?
Mg1 C10 2.130(2) . ?
Mg2 N3 2.218(2) . ?
Mg2 O2 2.057(2) . ?
Mg2 N4 2.243(2) . ?
Mg2 C80 2.130(2) . ?
O4 C154 1.410(3) . ?
O4 C156 1.410(3) . ?
O1 C4 1.444(3) . ?
O1 C1 1.443(3) . ?
N3 C130 1.427(3) . ?
O2 C8A 1.285(8) . ?
O2 C5A 1.568(5) . ?
O2 C5B 1.326(7) . ?
O2 C8B 1.695(11) . ?
N2 C70 1.426(3) . ?
N4 C140 1.430(3) . ?
O3 C150 1.424(3) . ?
O3 C152 1.425(3) . ?
N1 C60 1.429(3) . ?
C80 C81 1.398(3) . ?
C80 C85 1.395(3) . ?
C81 C82 1.396(3) . ?
C50 C51 1.400(3) . ?
C50 C55 1.383(3) . ?
C85 C84 1.396(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(3) . ?
C130 C135 1.409(3) . ?
C130 C131 1.404(3) . ?
C120 C125 1.395(3) . ?
C120 C121 1.396(3) . ?
C125 H125 0.9500 . ?
C125 C124 1.387(3) . ?
C140 C141 1.402(3) . ?
C140 C145 1.399(3) . ?
C111 H111 0.9500 . ?
C111 C110 1.397(3) . ?
C111 C112 1.389(3) . ?
C71 C72 1.395(3) . ?
C71 C70 1.404(3) . ?
C71 C76 1.502(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.383(4) . ?
C123 C122 1.382(4) . ?
C105 H105 0.9500 . ?
C105 C104 1.392(3) . ?
C105 C100 1.395(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.379(4) . ?
C11 C10 1.401(3) . ?
C11 C12 1.397(3) . ?
C113 H113 0.9500 . ?
C113 C112 1.387(4) . ?
C113 C114 1.380(4) . ?
C40 C41 1.395(3) . ?
C40 C45 1.396(3) . ?
C82 H82 0.9500 . ?
C82 C83 1.392(3) . ?
C10 C15 1.404(3) . ?
C91 H91 0.9500 . ?
C91 C90 1.400(3) . ?
C91 C92 1.389(3) . ?
C110 C115 1.389(3) . ?
C90 C95 1.390(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.391(3) . ?
C14 C13 1.386(3) . ?
C104 H104 0.9500 . ?
C104 C103 1.379(4) . ?
C72 H72 0.9500 . ?
C72 C73 1.383(4) . ?
C112 H112 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.383(3) . ?
C121 H121 0.9500 . ?
C121 C122 1.378(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.385(3) . ?
C44 C43 1.380(4) . ?
C124 H124 0.9500 . ?
C45 H45 0.9500 . ?
C122 H122 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.390(3) . ?
C55 H55 0.9500 . ?
C55 C54 1.392(3) . ?
C60 C65 1.405(3) . ?
C60 C61 1.407(3) . ?
C135 C138 1.510(4) . ?
C135 C134 1.393(3) . ?
C115 H115 0.9500 . ?
C115 C114 1.390(3) . ?
C101 H101 0.9500 . ?
C101 C100 1.406(3) . ?
C101 C102 1.384(3) . ?
C70 C75 1.408(3) . ?
C30 C31 1.398(3) . ?
C30 C35 1.402(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.379(4) . ?
C43 H43 0.9500 . ?
C20 C25 1.393(3) . ?
C20 C21 1.392(3) . ?
C73 C74 1.376(4) . ?
C73 C77 1.513(3) . ?
C103 H103 0.9500 . ?
C103 C102 1.382(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.389(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.390(3) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 C65 1.512(3) . ?
C141 C142 1.390(3) . ?
C141 C146 1.501(4) . ?
C102 H102 0.9500 . ?
C13 H13 0.9500 . ?
C131 C136 1.504(3) . ?
C131 C132 1.397(3) . ?
C92 H92 0.9500 . ?
C92 C93 1.384(4) . ?
C136 H13A 0.9800 . ?
C136 H13B 0.9800 . ?
C136 H13C 0.9800 . ?
C114 H114 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.388(4) . ?
C64 C65 1.390(3) . ?
C84 H84 0.9500 . ?
C84 C83 1.390(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(4) . ?
C83 H83 0.9500 . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C63 C62 1.381(4) . ?
C63 C67 1.517(3) . ?
C138 H13D 0.9800 . ?
C138 H13E 0.9800 . ?
C138 H13F 0.9800 . ?
C75 C74 1.397(3) . ?
C75 C78 1.507(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(4) . ?
C95 H95 0.9500 . ?
C95 C94 1.387(4) . ?
C143 C142 1.379(4) . ?
C143 C144 1.385(4) . ?
C143 C147 1.513(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.373(4) . ?
C74 H74 0.9500 . ?
C35 H35 0.9500 . ?
C154 H15A 0.9900 . ?
C154 H15B 0.9900 . ?
C154 C155 1.499(4) . ?
C142 H142 0.9500 . ?
C23 H23 0.9500 . ?
C61 C62 1.390(3) . ?
C61 C66 1.504(4) . ?
C93 H93 0.9500 . ?
C93 C94 1.374(4) . ?
C133 C132 1.381(4) . ?
C133 C134 1.388(4) . ?
C133 C137 1.514(3) . ?
C155 H15C 0.9800 . ?
C155 H15D 0.9800 . ?
C155 H15E 0.9800 . ?
C145 C144 1.391(4) . ?
C145 C148 1.510(4) . ?
C54 H54 0.9500 . ?
C94 H94 0.9500 . ?
C144 H144 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C132 H132 0.9500 . ?
C62 H62 0.9500 . ?
C156 H15F 0.9900 . ?
C156 H15G 0.9900 . ?
C156 C157 1.490(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C134 H134 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.500(4) . ?
C147 H14A 0.9800 . ?
C147 H14B 0.9800 . ?
C147 H14C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C150 H15K 0.9900 . ?
C150 H15L 0.9900 . ?
C150 C151 1.505(5) . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.521(4) . ?
C152 H15M 0.9900 . ?
C152 H15N 0.9900 . ?
C152 C153 1.505(4) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C157 H15H 0.9800 . ?
C157 H15I 0.9800 . ?
C157 H15J 0.9800 . ?
C148 H14D 0.9800 . ?
C148 H14E 0.9800 . ?
C148 H14F 0.9800 . ?
C153 H15O 0.9800 . ?
C153 H15P 0.9800 . ?
C153 H15Q 0.9800 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.540(5) . ?
C151 H15R 0.9800 . ?
C151 H15S 0.9800 . ?
C151 H15T 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7BC 0.9900 . ?
C7 H7BD 0.9900 . ?
C7 H7AA 0.9900 . ?
C7 H7AB 0.9900 . ?
C7 C6 1.521(5) . ?
C7 C8A 1.529(9) . ?
C7 C8B 1.551(14) . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 C5A 1.509(5) . ?
C6 C5B 1.604(8) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C8B H8BA 0.9900 . ?
C8B H8BB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 P4 C85 106.65(10) . . ?
N4 P4 C120 113.88(10) . . ?
H8AAa C8Aa H8AB 107.9 . . ?
H5AAa C5Aa H5AB 109.5 . . ?
C5Aa O2 Mg2 113.8(2) . . ?
N4 P4 C110 114.56(10) . . ?
C85 P4 C110 106.94(10) . . ?
C120 P4 C85 110.98(10) . . ?
C120 P4 C110 103.69(10) . . ?
N3 P3 C81 106.56(10) . . ?
C8Aa O2 Mg2 136.9(4) . . ?
C8Aa O2 C5A 109.1(4) . . ?
C8Aa O2 C5B 83.5(6) . . ?
C5Aa O2 C8B 117.5(5) . . ?
C8Aa O2 C8B 18.3(7) . . ?
N3 P3 C90 115.26(10) . . ?
N3 P3 C100 111.64(10) . . ?
C81 P3 C90 105.51(10) . . ?
C81 P3 C100 110.72(10) . . ?
C8Aa C7 H7BC 112.5 . . ?
H7BCa C7 H7BD 110.1 . . ?
C8Aa C7 H7BD 112.5 . . ?
H7BCa C7 H7AA 6.5 . . ?
C100 P3 C90 106.99(11) . . ?
N2 P2 C50 114.00(10) . . ?
N2 P2 C40 114.72(10) . . ?
N2 P2 C15 106.18(10) . . ?
C50 P2 C40 103.96(10) . . ?
C8Aa C7 H7AA 109.3 . . ?
C15 P2 C50 111.52(11) . . ?
H7BDa C7 H7AA 116.5 . . ?
H7BDa C7 H7AB 14.3 . . ?
C8Aa C7 H7AB 126.8 . . ?
C15 P2 C40 106.32(10) . . ?
N1 P1 C11 106.16(10) . . ?
N1 P1 C30 113.72(10) . . ?
N1 P1 C20 115.76(10) . . ?
C11 P1 C30 110.24(11) . . ?
C11 P1 C20 105.32(10) . . ?
C20 P1 C30 105.32(11) . . ?
O1 Mg1 Cl1 97.68(6) . . ?
O1 Mg1 N2 94.12(7) . . ?
O1 Mg1 N1 93.38(7) . . ?
O1 Mg1 C10 152.15(9) . . ?
N2 Mg1 Cl1 105.18(6) . . ?
N1 Mg1 Cl1 102.19(6) . . ?
N1 Mg1 N2 150.33(8) . . ?
C10 Mg1 Cl1 110.15(7) . . ?
C10 Mg1 N2 79.59(8) . . ?
C10 Mg1 N1 80.44(8) . . ?
N3 Mg2 Cl2 103.67(6) . . ?
N3 Mg2 N4 150.68(8) . . ?
O2 Mg2 Cl2 98.50(7) . . ?
O2 Mg2 N3 94.24(8) . . ?
O2 Mg2 N4 93.80(8) . . ?
O2 Mg2 C80 155.07(10) . . ?
N4 Mg2 Cl2 102.94(6) . . ?
C80 Mg2 Cl2 106.42(7) . . ?
C80 Mg2 N3 80.69(8) . . ?
C80 Mg2 N4 80.19(8) . . ?
C154 O4 C156 112.1(2) . . ?
C4 O1 Mg1 122.93(16) . . ?
C1 O1 Mg1 132.41(15) . . ?
C1 O1 C4 104.55(19) . . ?
P3 N3 Mg2 114.40(10) . . ?
C130 N3 P3 121.32(15) . . ?
C130 N3 Mg2 124.25(14) . . ?
C5B O2 Mg2 132.3(4) . . ?
C5B O2 C5A 43.3(5) . . ?
C5B O2 C8B 100.3(6) . . ?
C8B O2 Mg2 124.4(5) . . ?
P2 N2 Mg1 114.26(9) . . ?
C70 N2 P2 122.37(15) . . ?
C70 N2 Mg1 123.05(14) . . ?
P4 N4 Mg2 113.68(10) . . ?
C140 N4 P4 123.56(15) . . ?
C140 N4 Mg2 121.65(14) . . ?
C150 O3 C152 113.6(2) . . ?
P1 N1 Mg1 115.60(10) . . ?
C60 N1 P1 121.66(15) . . ?
H7BCa C7 H7AB 101.0 . . ?
C8Aa C7 C8B 23.4(4) . . ?
C5Aa C6 C7 109.3(3) . . ?
C5Aa C6 H6BC 109.8 . . ?
C5Aa C6 H6BD 109.8 . . ?
H6BCa C6 H6BD 108.3 . . ?
C5Aa C6 H6AA 72.4 . . ?
H6BCa C6 H6AA 133.0 . . ?
H6BDa C6 H6AA 39.0 . . ?
C5Aa C6 H6AB 130.5 . . ?
H6BDa C6 H6AB 78.2 . . ?
H6BCa C6 H6AB 31.4 . . ?
C5Aa C6 C5B 40.9(4) . . ?
C5Aa C5B O2 80.2(6) . . ?
C5Aa C5B C6 64.9(5) . . ?
C5Aa C5B C8A 108.6(7) . . ?
C5Aa C5B H5BA 169.4 . . ?
C8Aa C5B H5BA 79.8 . . ?
C8Aa C5B H5BB 156.9 . . ?
C5Aa C5B H5BB 66.3 . . ?
C8Aa C8B O2 40.4(16) . . ?
C8Aa C8B C7 76.4(19) . . ?
C8Aa C8B H8BA 85.4 . . ?
C8Aa C8B H8BB 153.6 . . ?
O2 C8Aa C7 111.7(6) . . ?
O2 C8Aa H8AA 109.3 . . ?
O2 C8Aa H8AB 109.3 . . ?
O2 C5Aa H5AA 111.8 . . ?
O2 C5Aa H5AB 111.8 . . ?
O2 C8Aa C5B 49.3(4) . . ?
C60 N1 Mg1 121.84(14) . . ?
C81 C80 Mg2 120.89(16) . . ?
C85 C80 Mg2 120.90(16) . . ?
C85 C80 C81 115.8(2) . . ?
C80 C81 P3 112.87(16) . . ?
C82 C81 P3 123.95(17) . . ?
C82 C81 C80 123.1(2) . . ?
C51 C50 P2 118.26(18) . . ?
C55 C50 P2 122.50(17) . . ?
C55 C50 C51 119.2(2) . . ?
C80 C85 P4 112.97(16) . . ?
C80 C85 C84 122.8(2) . . ?
C84 C85 P4 124.16(16) . . ?
C50 C51 H51 119.9 . . ?
C52 C51 C50 120.2(2) . . ?
C52 C51 H51 119.9 . . ?
C135 C130 N3 119.9(2) . . ?
C131 C130 N3 120.8(2) . . ?
C131 C130 C135 119.2(2) . . ?
C125 C120 P4 122.48(18) . . ?
C125 C120 C121 119.2(2) . . ?
C121 C120 P4 118.35(17) . . ?
C120 C125 H125 120.0 . . ?
C124 C125 C120 120.1(2) . . ?
C124 C125 H125 120.0 . . ?
C141 C140 N4 120.9(2) . . ?
C145 C140 N4 119.9(2) . . ?
C145 C140 C141 119.0(2) . . ?
C110 C111 H111 120.0 . . ?
C112 C111 H111 120.0 . . ?
C112 C111 C110 120.0(2) . . ?
C72 C71 C70 119.4(2) . . ?
C72 C71 C76 119.7(2) . . ?
C70 C71 C76 120.9(2) . . ?
C124 C123 H123 119.9 . . ?
C122 C123 H123 119.9 . . ?
C122 C123 C124 120.2(2) . . ?
C104 C105 H105 119.8 . . ?
C104 C105 C100 120.3(2) . . ?
C100 C105 H105 119.8 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.3(2) . . ?
C53 C52 H52 119.8 . . ?
C10 C11 P1 113.27(16) . . ?
C12 C11 P1 123.63(17) . . ?
C12 C11 C10 123.1(2) . . ?
C112 C113 H113 120.2 . . ?
C114 C113 H113 120.2 . . ?
C114 C113 C112 119.6(2) . . ?
C41 C40 P2 117.87(17) . . ?
C41 C40 C45 119.2(2) . . ?
C45 C40 P2 122.93(18) . . ?
C81 C82 H82 120.5 . . ?
C83 C82 C81 118.9(2) . . ?
C83 C82 H82 120.5 . . ?
C11 C10 Mg1 120.91(16) . . ?
C11 C10 C15 115.5(2) . . ?
C15 C10 Mg1 121.63(16) . . ?
C90 C91 H91 120.1 . . ?
C92 C91 H91 120.1 . . ?
C92 C91 C90 119.7(2) . . ?
C111 C110 P4 117.52(17) . . ?
C115 C110 P4 123.33(18) . . ?
C115 C110 C111 119.1(2) . . ?
C91 C90 P3 116.15(17) . . ?
C95 C90 P3 124.71(19) . . ?
C95 C90 C91 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.2(2) . . ?
C105 C104 H104 120.1 . . ?
C103 C104 C105 119.9(2) . . ?
C103 C104 H104 120.1 . . ?
C71 C72 H72 119.0 . . ?
C73 C72 C71 122.1(2) . . ?
C73 C72 H72 119.0 . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.4(2) . . ?
C113 C112 H112 119.8 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0(2) . . ?
C42 C41 H41 120.0 . . ?
C120 C121 H121 119.8 . . ?
C122 C121 C120 120.3(2) . . ?
C122 C121 H121 119.8 . . ?
C41 C42 H42 119.7 . . ?
C41 C42 C43 120.5(2) . . ?
C43 C42 H42 119.7 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.3(2) . . ?
C125 C124 H124 120.0 . . ?
C123 C124 C125 120.0(2) . . ?
C123 C124 H124 120.0 . . ?
C40 C45 H45 119.9 . . ?
C44 C45 C40 120.3(2) . . ?
C44 C45 H45 119.9 . . ?
C123 C122 H122 119.9 . . ?
C121 C122 C123 120.2(2) . . ?
C121 C122 H122 119.9 . . ?
C11 C12 H12 120.6 . . ?
C13 C12 C11 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
C50 C55 H55 120.0 . . ?
C50 C55 C54 120.0(2) . . ?
C54 C55 H55 120.0 . . ?
C65 C60 N1 119.1(2) . . ?
C65 C60 C61 119.6(2) . . ?
C61 C60 N1 121.2(2) . . ?
C130 C135 C138 122.0(2) . . ?
C134 C135 C130 119.1(2) . . ?
C134 C135 C138 118.9(2) . . ?
C110 C115 H115 119.8 . . ?
C110 C115 C114 120.4(2) . . ?
C114 C115 H115 119.8 . . ?
C100 C101 H101 120.1 . . ?
C102 C101 H101 120.1 . . ?
C102 C101 C100 119.8(2) . . ?
C71 C70 N2 120.4(2) . . ?
C71 C70 C75 119.1(2) . . ?
C75 C70 N2 120.3(2) . . ?
C31 C30 P1 121.31(18) . . ?
C31 C30 C35 118.5(2) . . ?
C35 C30 P1 120.06(18) . . ?
C10 C15 P2 112.67(16) . . ?
C14 C15 P2 124.28(18) . . ?
C14 C15 C10 122.9(2) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(2) . . ?
C32 C31 H31 119.7 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 H32 119.9 . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(2) . . ?
C44 C43 H43 120.1 . . ?
C25 C20 P1 123.8(2) . . ?
C21 C20 P1 117.02(17) . . ?
C21 C20 C25 119.1(2) . . ?
C72 C73 C77 120.6(3) . . ?
C74 C73 C72 117.9(2) . . ?
C74 C73 C77 121.4(3) . . ?
C105 C100 P3 120.64(17) . . ?
C105 C100 C101 119.1(2) . . ?
C101 C100 P3 119.42(18) . . ?
C104 C103 H103 119.8 . . ?
C104 C103 C102 120.4(2) . . ?
C102 C103 H103 119.8 . . ?
C20 C25 H25 119.8 . . ?
C24 C25 C20 120.4(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
C140 C141 C146 120.6(2) . . ?
C142 C141 C140 119.6(2) . . ?
C142 C141 C146 119.9(2) . . ?
C101 C102 H102 119.8 . . ?
C103 C102 C101 120.5(2) . . ?
C103 C102 H102 119.8 . . ?
C14 C13 C12 120.5(2) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C130 C131 C136 121.4(2) . . ?
C132 C131 C130 119.1(2) . . ?
C132 C131 C136 119.4(2) . . ?
C91 C92 H92 119.7 . . ?
C93 C92 C91 120.5(2) . . ?
C93 C92 H92 119.7 . . ?
C131 C136 H13A 109.5 . . ?
C131 C136 H13B 109.5 . . ?
C131 C136 H13C 109.5 . . ?
H13A C136 H13B 109.5 . . ?
H13A C136 H13C 109.5 . . ?
H13B C136 H13C 109.5 . . ?
C113 C114 C115 120.4(2) . . ?
C113 C114 H114 119.8 . . ?
C115 C114 H114 119.8 . . ?
C63 C64 H64 118.9 . . ?
C63 C64 C65 122.2(2) . . ?
C65 C64 H64 118.9 . . ?
C85 C84 H84 120.3 . . ?
C83 C84 C85 119.4(2) . . ?
C83 C84 H84 120.3 . . ?
C52 C53 H53 120.2 . . ?
C52 C53 C54 119.7(2) . . ?
C54 C53 H53 120.2 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 119.9(2) . . ?
C84 C83 H83 120.0 . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(3) . . ?
C23 C22 H22 120.2 . . ?
C64 C63 C67 120.5(3) . . ?
C62 C63 C64 117.6(2) . . ?
C62 C63 C67 121.9(3) . . ?
C135 C138 H13D 109.5 . . ?
C135 C138 H13E 109.5 . . ?
C135 C138 H13F 109.5 . . ?
H13D C138 H13E 109.5 . . ?
H13D C138 H13F 109.5 . . ?
H13E C138 H13F 109.5 . . ?
C70 C75 C78 121.9(2) . . ?
C74 C75 C70 118.9(2) . . ?
C74 C75 C78 119.2(2) . . ?
C60 C65 C68 121.2(2) . . ?
C64 C65 C60 119.1(2) . . ?
C64 C65 C68 119.8(2) . . ?
C32 C33 H33 120.0 . . ?
C32 C33 C34 119.9(3) . . ?
C34 C33 H33 120.0 . . ?
C90 C95 H95 119.8 . . ?
C94 C95 C90 120.3(2) . . ?
C94 C95 H95 119.8 . . ?
C142 C143 C144 117.4(2) . . ?
C142 C143 C147 120.9(2) . . ?
C144 C143 C147 121.8(3) . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.5(2) . . ?
C35 C34 H34 119.8 . . ?
C25 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C73 C74 C75 122.5(2) . . ?
C73 C74 H74 118.7 . . ?
C75 C74 H74 118.7 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 C30 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
O4 C154 H15A 109.6 . . ?
O4 C154 H15B 109.6 . . ?
O4 C154 C155 110.2(2) . . ?
H15A C154 H15B 108.1 . . ?
C155 C154 H15A 109.6 . . ?
C155 C154 H15B 109.6 . . ?
C141 C142 H142 118.9 . . ?
C143 C142 C141 122.3(2) . . ?
C143 C142 H142 118.9 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(2) . . ?
C24 C23 H23 119.7 . . ?
C60 C61 C66 120.7(2) . . ?
C62 C61 C60 118.7(2) . . ?
C62 C61 C66 120.7(2) . . ?
C92 C93 H93 120.1 . . ?
C94 C93 C92 119.7(2) . . ?
C94 C93 H93 120.1 . . ?
C132 C133 C134 117.4(2) . . ?
C132 C133 C137 121.6(3) . . ?
C134 C133 C137 121.0(3) . . ?
C154 C155 H15C 109.5 . . ?
C154 C155 H15D 109.5 . . ?
C154 C155 H15E 109.5 . . ?
H15C C155 H15D 109.5 . . ?
H15C C155 H15E 109.5 . . ?
H15D C155 H15E 109.5 . . ?
C140 C145 C148 121.0(2) . . ?
C144 C145 C140 119.3(2) . . ?
C144 C145 C148 119.8(2) . . ?
C55 C54 H54 119.7 . . ?
C53 C54 C55 120.5(2) . . ?
C53 C54 H54 119.7 . . ?
C95 C94 H94 119.7 . . ?
C93 C94 C95 120.5(3) . . ?
C93 C94 H94 119.7 . . ?
C143 C144 C145 122.5(2) . . ?
C143 C144 H144 118.7 . . ?
C145 C144 H144 118.7 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C131 C132 H132 118.7 . . ?
C133 C132 C131 122.6(3) . . ?
C133 C132 H132 118.7 . . ?
C63 C62 C61 122.8(2) . . ?
C63 C62 H62 118.6 . . ?
C61 C62 H62 118.6 . . ?
O4 C156 H15F 109.9 . . ?
O4 C156 H15G 109.9 . . ?
O4 C156 C157 109.0(2) . . ?
H15F C156 H15G 108.3 . . ?
C157 C156 H15F 109.9 . . ?
C157 C156 H15G 109.9 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C135 C134 H134 118.7 . . ?
C133 C134 C135 122.5(2) . . ?
C133 C134 H134 118.7 . . ?
O1 C4 H4A 110.9 . . ?
O1 C4 H4B 110.9 . . ?
O1 C4 C3 104.3(2) . . ?
H4A C4 H4B 108.9 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
C143 C147 H14A 109.5 . . ?
C143 C147 H14B 109.5 . . ?
C143 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O3 C150 H15K 108.9 . . ?
O3 C150 H15L 108.9 . . ?
O3 C150 C151 113.1(3) . . ?
H15K C150 H15L 107.8 . . ?
C151 C150 H15K 108.9 . . ?
C151 C150 H15L 108.9 . . ?
C133 C137 H13G 109.5 . . ?
C133 C137 H13H 109.5 . . ?
C133 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
O1 C1 H1A 110.8 . . ?
O1 C1 H1B 110.8 . . ?
O1 C1 C2 104.8(2) . . ?
H1A C1 H1B 108.9 . . ?
C2 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
O3 C152 H15M 110.1 . . ?
O3 C152 H15N 110.1 . . ?
O3 C152 C153 108.0(2) . . ?
H15M C152 H15N 108.4 . . ?
C153 C152 H15M 110.1 . . ?
C153 C152 H15N 110.1 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C156 C157 H15H 109.5 . . ?
C156 C157 H15I 109.5 . . ?
C156 C157 H15J 109.5 . . ?
H15H C157 H15I 109.5 . . ?
H15H C157 H15J 109.5 . . ?
H15I C157 H15J 109.5 . . ?
C145 C148 H14D 109.5 . . ?
C145 C148 H14E 109.5 . . ?
C145 C148 H14F 109.5 . . ?
H14D C148 H14E 109.5 . . ?
H14D C148 H14F 109.5 . . ?
H14E C148 H14F 109.5 . . ?
C152 C153 H15O 109.5 . . ?
C152 C153 H15P 109.5 . . ?
C152 C153 H15Q 109.5 . . ?
H15O C153 H15P 109.5 . . ?
H15O C153 H15Q 109.5 . . ?
H15P C153 H15Q 109.5 . . ?
C141 C146 H14G 109.5 . . ?
C141 C146 H14H 109.5 . . ?
C141 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C4 C3 H3A 111.1 . . ?
C4 C3 H3B 111.1 . . ?
C4 C3 C2 103.3(2) . . ?
H3A C3 H3B 109.1 . . ?
C2 C3 H3A 111.1 . . ?
C2 C3 H3B 111.1 . . ?
C150 C151 H15R 109.5 . . ?
C150 C151 H15S 109.5 . . ?
C150 C151 H15T 109.5 . . ?
H15R C151 H15S 109.5 . . ?
H15R C151 H15T 109.5 . . ?
H15S C151 H15T 109.5 . . ?
C1 C2 C3 104.8(2) . . ?
C1 C2 H2A 110.8 . . ?
C1 C2 H2B 110.8 . . ?
C3 C2 H2A 110.8 . . ?
C3 C2 H2B 110.8 . . ?
H2A C2 H2B 108.9 . . ?
C7 C8Aa H8AA 109.3 . . ?
C7 C8Aa H8AB 109.3 . . ?
H7AA C7 H7AB 107.2 . . ?
C6 C7 H7BC 112.5 . . ?
C6 C7 H7BD 112.5 . . ?
C6 C7 H7AA 107.9 . . ?
C6 C7 H7AB 107.9 . . ?
C6 C7 C8A 96.1(3) . . ?
C6 C7 C8B 117.5(5) . . ?
C8B C7 H7BC 108.5 . . ?
C8B C7 H7BD 94.2 . . ?
C8B C7 H7AA 107.9 . . ?
C8B C7 H7AB 107.9 . . ?
C7 C6 H6BC 109.8 . . ?
C7 C6 H6BD 109.8 . . ?
C7 C6 H6AA 113.3 . . ?
C7 C8Aa C5B 86.4(5) . . ?
C7 C6 H6AB 113.3 . . ?
C7 C6 C5B 91.7(4) . . ?
H6AA C6 H6AB 110.7 . . ?
C5B C6 H6BC 82.6 . . ?
C5B C6 H6BD 149.7 . . ?
C5B C6 H6AA 113.3 . . ?
C5B C6 H6AB 113.3 . . ?
O2 C5B C6 106.7(5) . . ?
O2 C5B C8A 47.2(4) . . ?
O2 C5B H5BA 110.4 . . ?
O2 C5B H5BB 110.4 . . ?
C6 C5Aa O2 99.9(3) . . ?
C6 C5Aa H5AA 111.8 . . ?
C6 C5Aa H5AB 111.8 . . ?
C6 C5B C8A 85.4(5) . . ?
C6 C5B H5BA 110.4 . . ?
C6 C5B H5BB 110.4 . . ?
H5BA C5B H5BB 108.6 . . ?
O2 C8B H8BA 113.3 . . ?
O2 C8B H8BB 113.3 . . ?
C7 C8B O2 91.8(6) . . ?
C7 C8B H8BA 113.3 . . ?
C7 C8B H8BB 113.3 . . ?
H8BA C8B H8BB 110.7 . . ?
C5B C5Aa O2 56.4(4) . . ?
C5B C5Aa C6 74.2(5) . . ?
C5B C8Aa H8AA 158.0 . . ?
C5B C8Aa H8AB 79.7 . . ?
C5B C5Aa H5AA 168.1 . . ?
C5B C5Aa H5AB 76.2 . . ?
C8B C8Aa O2 121(2) . . ?
C8B C8Aa C7 80(2) . . ?
C8B C8Aa H8AA 29.0 . . ?
C8B C8Aa H8AB 120.4 . . ?
C8B C8Aa C5B 159(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg2 O2 C5B C5Aa -80.3(6) . . . . ?
Mg2 O2 C5B C8Aa 152.9(6) . . . . ?
Mg2 O2 C8B C8Aa -138(2) . . . . ?
C5Aa O2 C8Aa C7 -29.0(7) . . . . ?
C8Aa O2 C5Aa C6 6.2(6) . . . . ?
C5Aa O2 C8Aa C5B 35.5(5) . . . . ?
C8Aa O2 C5Aa C5B -57.2(7) . . . . ?
Mg2 O2 C8Aa C7 145.1(3) . . . . ?
Mg2 O2 C5Aa C6 -169.4(2) . . . . ?
Mg2 O2 C8Aa C5B -150.4(6) . . . . ?
Mg2 O2 C5Aa C5B 127.2(6) . . . . ?
Mg2 O2 C8Aa C8B 53(3) . . . . ?
C5B O2 C8Aa C7 -64.5(7) . . . . ?
C5B O2 C5Aa C6 63.4(6) . . . . ?
C5B O2 C8B C8Aa 24(3) . . . . ?
C5Aa O2 C8Aa C8B -121(3) . . . . ?
C8Aa O2 C5B C5Aa 126.9(6) . . . . ?
C5Aa O2 C5B C8Aa -126.9(6) . . . . ?
C5Aa O2 C8B C8Aa 66(3) . . . . ?
P4 N4 C140 C141 97.9(2) . . . . ?
P4 N4 C140 C145 -86.9(3) . . . . ?
P4 C85 C84 C83 -178.51(17) . . . . ?
P4 C120 C125 C124 -178.05(18) . . . . ?
P4 C120 C121 C122 178.32(18) . . . . ?
P4 C110 C115 C114 -178.83(18) . . . . ?
C8Aa C7 C6 C5Aa -32.0(5) . . . . ?
C5Aa C6 C5B C8Aa 113.1(6) . . . . ?
P3 N3 C130 C135 90.1(2) . . . . ?
P3 N3 C130 C131 -93.6(2) . . . . ?
P3 C81 C82 C83 176.89(17) . . . . ?
P3 C90 C95 C94 -178.7(2) . . . . ?
P2 N2 C70 C71 101.4(2) . . . . ?
P2 N2 C70 C75 -83.1(2) . . . . ?
P2 C50 C51 C52 175.01(18) . . . . ?
P2 C50 C55 C54 -175.62(19) . . . . ?
P2 C40 C41 C42 -178.93(17) . . . . ?
P2 C40 C45 C44 179.58(17) . . . . ?
P1 N1 C60 C65 88.4(2) . . . . ?
P1 N1 C60 C61 -95.2(2) . . . . ?
C5B O2 C8Aa C8B -156(3) . . . . ?
C8B O2 C5B C5Aa 119.5(7) . . . . ?
C8B O2 C8Aa C7 92(3) . . . . ?
C8B O2 C5B C8Aa -7.4(8) . . . . ?
C8B O2 C5Aa C6 -11.6(6) . . . . ?
C8B O2 C8Aa C5B 156(3) . . . . ?
C8B O2 C5Aa C5B -75.0(8) . . . . ?
P1 C11 C10 Mg1 -16.1(2) . . . . ?
P1 C11 C10 C15 179.63(16) . . . . ?
P1 C11 C12 C13 179.33(19) . . . . ?
P1 C30 C31 C32 174.9(2) . . . . ?
P1 C30 C35 C34 -174.06(18) . . . . ?
P1 C20 C25 C24 -175.9(2) . . . . ?
P1 C20 C21 C22 175.43(19) . . . . ?
Mg1 O1 C4 C3 -139.3(2) . . . . ?
Mg1 O1 C1 C2 145.92(19) . . . . ?
Mg1 N2 C70 C71 -85.4(2) . . . . ?
Mg1 N2 C70 C75 90.0(2) . . . . ?
Mg1 N1 C60 C65 -80.3(2) . . . . ?
Mg1 N1 C60 C61 96.1(2) . . . . ?
Mg1 C10 C15 P2 14.3(2) . . . . ?
Mg1 C10 C15 C14 -162.11(18) . . . . ?
Mg2 N3 C130 C135 -88.0(2) . . . . ?
Mg2 N3 C130 C131 88.3(2) . . . . ?
Mg2 O2 C5B C6 -140.2(3) . . . . ?
Mg2 O2 C8B C7 155.3(3) . . . . ?
Mg2 N4 C140 C141 -94.9(2) . . . . ?
Mg2 N4 C140 C145 80.3(2) . . . . ?
Mg2 C80 C81 P3 -15.0(2) . . . . ?
Mg2 C80 C81 C82 162.36(17) . . . . ?
Mg2 C80 C85 P4 15.6(2) . . . . ?
Mg2 C80 C85 C84 -161.24(17) . . . . ?
O1 C4 C3 C2 -31.5(3) . . . . ?
O1 C1 C2 C3 17.3(3) . . . . ?
N3 P3 C81 C80 -1.44(19) . . . . ?
N3 P3 C81 C82 -178.77(18) . . . . ?
N3 P3 C90 C91 61.78(19) . . . . ?
N3 P3 C90 C95 -118.9(2) . . . . ?
N3 P3 C100 C105 -108.1(2) . . . . ?
N3 P3 C100 C101 61.5(2) . . . . ?
N3 C130 C135 C138 -1.8(3) . . . . ?
N3 C130 C135 C134 178.0(2) . . . . ?
N3 C130 C131 C136 2.1(3) . . . . ?
N3 C130 C131 C132 -177.7(2) . . . . ?
O2 C8Aa C5B C5Aa -56.3(6) . . . . ?
O2 C5Aa C5B C8Aa 38.3(4) . . . . ?
N2 P2 C50 C51 -58.4(2) . . . . ?
N2 P2 C50 C55 118.6(2) . . . . ?
N2 P2 C40 C41 -43.6(2) . . . . ?
N2 P2 C40 C45 138.68(18) . . . . ?
N2 P2 C15 C10 4.47(19) . . . . ?
N2 P2 C15 C14 -179.2(2) . . . . ?
N2 C70 C75 C74 -177.1(2) . . . . ?
N2 C70 C75 C78 2.1(3) . . . . ?
N4 P4 C85 C80 2.86(19) . . . . ?
N4 P4 C85 C84 179.63(19) . . . . ?
N4 P4 C120 C125 116.01(19) . . . . ?
N4 P4 C120 C121 -62.3(2) . . . . ?
N4 P4 C110 C111 -40.0(2) . . . . ?
N4 P4 C110 C115 141.25(19) . . . . ?
N4 C140 C141 C142 175.3(2) . . . . ?
N4 C140 C141 C146 -4.9(4) . . . . ?
N4 C140 C145 C144 -175.3(2) . . . . ?
N4 C140 C145 C148 4.0(4) . . . . ?
N1 P1 C11 C10 2.0(2) . . . . ?
N1 P1 C11 C12 -175.7(2) . . . . ?
N1 P1 C30 C31 -119.4(2) . . . . ?
N1 P1 C30 C35 55.8(2) . . . . ?
N1 P1 C20 C25 -119.0(2) . . . . ?
N1 P1 C20 C21 63.4(2) . . . . ?
N1 C60 C65 C68 0.0(3) . . . . ?
N1 C60 C65 C64 -179.2(2) . . . . ?
N1 C60 C61 C62 -180.0(2) . . . . ?
N1 C60 C61 C66 0.9(3) . . . . ?
C80 C81 C82 C83 -0.2(3) . . . . ?
C80 C85 C84 C83 -2.0(3) . . . . ?
C81 P3 N3 Mg2 15.73(13) . . . . ?
C81 P3 N3 C130 -162.53(17) . . . . ?
C81 P3 C90 C91 -55.47(19) . . . . ?
C81 P3 C90 C95 123.9(2) . . . . ?
C81 P3 C100 C105 10.5(2) . . . . ?
C81 P3 C100 C101 -179.91(18) . . . . ?
C81 C80 C85 P4 178.26(16) . . . . ?
C81 C80 C85 C84 1.4(3) . . . . ?
C81 C82 C83 C84 -0.4(3) . . . . ?
C50 P2 N2 Mg1 -142.54(10) . . . . ?
C50 P2 N2 C70 31.2(2) . . . . ?
C50 P2 C40 C41 -168.72(17) . . . . ?
C50 P2 C40 C45 13.5(2) . . . . ?
C50 P2 C15 C10 129.19(17) . . . . ?
C50 P2 C15 C14 -54.5(2) . . . . ?
C50 C51 C52 C53 1.0(4) . . . . ?
C50 C55 C54 C53 0.5(4) . . . . ?
C85 P4 N4 Mg2 -18.12(13) . . . . ?
C85 P4 N4 C140 149.98(18) . . . . ?
C85 P4 C120 C125 -4.3(2) . . . . ?
C85 P4 C120 C121 177.30(17) . . . . ?
C85 P4 C110 C111 77.90(19) . . . . ?
C85 P4 C110 C115 -100.8(2) . . . . ?
C85 C80 C81 P3 -177.67(16) . . . . ?
C85 C80 C81 C82 -0.3(3) . . . . ?
C85 C84 C83 C82 1.5(3) . . . . ?
C51 C50 C55 C54 1.3(4) . . . . ?
C51 C52 C53 C54 0.8(4) . . . . ?
C130 C135 C134 C133 -0.9(4) . . . . ?
C130 C131 C132 C133 0.3(4) . . . . ?
C120 P4 N4 Mg2 -140.88(10) . . . . ?
C120 P4 N4 C140 27.2(2) . . . . ?
C120 P4 C85 C80 127.41(17) . . . . ?
C120 P4 C85 C84 -55.8(2) . . . . ?
C120 P4 C110 C111 -164.75(17) . . . . ?
C120 P4 C110 C115 16.5(2) . . . . ?
C120 C125 C124 C123 -0.3(4) . . . . ?
C120 C121 C122 C123 -0.1(4) . . . . ?
C125 C120 C121 C122 -0.1(3) . . . . ?
C140 C141 C142 C143 -0.1(4) . . . . ?
C140 C145 C144 C143 0.1(4) . . . . ?
C111 C110 C115 C114 2.5(3) . . . . ?
C71 C72 C73 C74 0.1(4) . . . . ?
C71 C72 C73 C77 -177.7(2) . . . . ?
C71 C70 C75 C74 -1.6(3) . . . . ?
C71 C70 C75 C78 177.6(2) . . . . ?
C105 C104 C103 C102 2.4(4) . . . . ?
C52 C53 C54 C55 -1.5(4) . . . . ?
C11 P1 N1 Mg1 11.53(14) . . . . ?
C11 P1 N1 C60 -157.80(18) . . . . ?
C11 P1 C30 C31 -0.3(2) . . . . ?
C11 P1 C30 C35 174.87(18) . . . . ?
C11 P1 C20 C25 124.1(2) . . . . ?
C11 P1 C20 C21 -53.5(2) . . . . ?
C11 C10 C15 P2 178.43(17) . . . . ?
C11 C10 C15 C14 2.1(3) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C40 P2 N2 Mg1 97.75(12) . . . . ?
C40 P2 N2 C70 -88.5(2) . . . . ?
C40 P2 C50 C51 67.26(19) . . . . ?
C40 P2 C50 C55 -115.8(2) . . . . ?
C40 P2 C15 C10 -118.13(17) . . . . ?
C40 P2 C15 C14 58.2(2) . . . . ?
C40 C41 C42 C43 -0.3(4) . . . . ?
C10 C11 C12 C13 1.8(4) . . . . ?
C91 C90 C95 C94 0.6(4) . . . . ?
C91 C92 C93 C94 1.0(4) . . . . ?
C110 P4 N4 Mg2 99.98(12) . . . . ?
C110 P4 N4 C140 -91.9(2) . . . . ?
C110 P4 C85 C80 -120.15(17) . . . . ?
C110 P4 C85 C84 56.6(2) . . . . ?
C110 P4 C120 C125 -118.83(19) . . . . ?
C110 P4 C120 C121 62.8(2) . . . . ?
C110 C111 C112 C113 0.1(4) . . . . ?
C110 C115 C114 C113 -1.0(4) . . . . ?
C90 P3 N3 Mg2 -100.93(12) . . . . ?
C90 P3 N3 C130 80.8(2) . . . . ?
C90 P3 C81 C80 121.55(17) . . . . ?
C90 P3 C81 C82 -55.8(2) . . . . ?
C90 P3 C100 C105 124.99(19) . . . . ?
C90 P3 C100 C101 -65.4(2) . . . . ?
C90 C91 C92 C93 0.3(4) . . . . ?
C90 C95 C94 C93 0.7(4) . . . . ?
C104 C105 C100 P3 169.09(19) . . . . ?
C104 C105 C100 C101 -0.5(4) . . . . ?
C104 C103 C102 C101 -2.1(4) . . . . ?
C72 C71 C70 N2 177.7(2) . . . . ?
C72 C71 C70 C75 2.2(3) . . . . ?
C72 C73 C74 C75 0.5(4) . . . . ?
C112 C111 C110 P4 179.21(18) . . . . ?
C112 C111 C110 C115 -2.0(3) . . . . ?
C112 C113 C114 C115 -0.9(4) . . . . ?
C41 C40 C45 C44 1.9(3) . . . . ?
C41 C42 C43 C44 1.0(4) . . . . ?
C121 C120 C125 C124 0.3(3) . . . . ?
C124 C123 C122 C121 0.2(4) . . . . ?
C45 C40 C41 C42 -1.1(3) . . . . ?
C45 C44 C43 C42 -0.2(4) . . . . ?
C122 C123 C124 C125 0.0(4) . . . . ?
C12 C11 C10 Mg1 161.70(19) . . . . ?
C12 C11 C10 C15 -2.6(3) . . . . ?
C55 C50 C51 C52 -2.0(3) . . . . ?
C60 C61 C62 C63 0.2(4) . . . . ?
C135 C130 C131 C136 178.4(2) . . . . ?
C135 C130 C131 C132 -1.4(3) . . . . ?
C70 C71 C72 C73 -1.5(4) . . . . ?
C70 C75 C74 C73 0.2(4) . . . . ?
C30 P1 N1 Mg1 132.91(11) . . . . ?
C30 P1 N1 C60 -36.4(2) . . . . ?
C30 P1 C11 C10 -121.57(17) . . . . ?
C30 P1 C11 C12 60.7(2) . . . . ?
C30 P1 C20 C25 7.5(2) . . . . ?
C30 P1 C20 C21 -170.07(18) . . . . ?
C30 C31 C32 C33 -1.0(4) . . . . ?
C15 P2 N2 Mg1 -19.36(13) . . . . ?
C15 P2 N2 C70 154.35(18) . . . . ?
C15 P2 C50 C51 -178.58(17) . . . . ?
C15 P2 C50 C55 -1.7(2) . . . . ?
C15 P2 C40 C41 73.47(19) . . . . ?
C15 P2 C40 C45 -104.3(2) . . . . ?
C15 C14 C13 C12 -0.2(4) . . . . ?
C31 C30 C35 C34 1.3(4) . . . . ?
C31 C32 C33 C34 1.5(4) . . . . ?
C76 C71 C72 C73 177.4(2) . . . . ?
C76 C71 C70 N2 -1.2(3) . . . . ?
C76 C71 C70 C75 -176.7(2) . . . . ?
C32 C33 C34 C35 -0.6(4) . . . . ?
C43 C44 C45 C40 -1.2(4) . . . . ?
C20 P1 N1 Mg1 -104.91(12) . . . . ?
C20 P1 N1 C60 85.8(2) . . . . ?
C20 P1 C11 C10 125.29(18) . . . . ?
C20 P1 C11 C12 -52.5(2) . . . . ?
C20 P1 C30 C31 112.8(2) . . . . ?
C20 P1 C30 C35 -72.0(2) . . . . ?
C20 C25 C24 C23 0.6(4) . . . . ?
C20 C21 C22 C23 0.7(4) . . . . ?
C100 P3 N3 Mg2 136.74(11) . . . . ?
C100 P3 N3 C130 -41.5(2) . . . . ?
C100 P3 C81 C80 -123.03(17) . . . . ?
C100 P3 C81 C82 59.6(2) . . . . ?
C100 P3 C90 C91 -173.42(17) . . . . ?
C100 P3 C90 C95 5.9(2) . . . . ?
C100 C105 C104 C103 -1.1(4) . . . . ?
C100 C101 C102 C103 0.5(4) . . . . ?
C25 C20 C21 C22 -2.3(4) . . . . ?
C25 C24 C23 C22 -2.2(4) . . . . ?
C21 C20 C25 C24 1.7(4) . . . . ?
C21 C22 C23 C24 1.6(4) . . . . ?
C141 C140 C145 C144 0.0(4) . . . . ?
C141 C140 C145 C148 179.3(2) . . . . ?
C102 C101 C100 P3 -168.93(19) . . . . ?
C102 C101 C100 C105 0.8(4) . . . . ?
C13 C14 C15 P2 -176.67(19) . . . . ?
C13 C14 C15 C10 -0.7(4) . . . . ?
C131 C130 C135 C138 -178.1(2) . . . . ?
C131 C130 C135 C134 1.7(3) . . . . ?
C92 C91 C90 P3 178.27(18) . . . . ?
C92 C91 C90 C95 -1.1(3) . . . . ?
C92 C93 C94 C95 -1.5(4) . . . . ?
C136 C131 C132 C133 -179.5(2) . . . . ?
C114 C113 C112 C111 1.3(4) . . . . ?
C64 C63 C62 C61 2.3(4) . . . . ?
C63 C64 C65 C60 -1.7(4) . . . . ?
C63 C64 C65 C68 179.0(2) . . . . ?
C138 C135 C134 C133 178.9(2) . . . . ?
C65 C60 C61 C62 -3.6(3) . . . . ?
C65 C60 C61 C66 177.2(2) . . . . ?
C65 C64 C63 C62 -1.6(4) . . . . ?
C65 C64 C63 C67 176.7(2) . . . . ?
C33 C34 C35 C30 -0.8(4) . . . . ?
C35 C30 C31 C32 -0.4(4) . . . . ?
C154 O4 C156 C157 -175.9(2) . . . . ?
C142 C143 C144 C145 -0.2(4) . . . . ?
C61 C60 C65 C68 -176.4(2) . . . . ?
C61 C60 C65 C64 4.3(3) . . . . ?
C145 C140 C141 C142 0.0(4) . . . . ?
C145 C140 C141 C146 179.8(3) . . . . ?
C144 C143 C142 C141 0.2(4) . . . . ?
C78 C75 C74 C73 -179.0(2) . . . . ?
C132 C133 C134 C135 -0.2(4) . . . . ?
C156 O4 C154 C155 -168.6(2) . . . . ?
C66 C61 C62 C63 179.4(2) . . . . ?
C8Aa C7 C6 C5B 5.7(5) . . . . ?
O2 C8Aa C5B C6 -117.8(6) . . . . ?
O2 C5Aa C5B C6 113.7(4) . . . . ?
C7 C8Aa C5B O2 122.8(6) . . . . ?
C7 C8Aa C5B C6 5.0(5) . . . . ?
C6 C5Aa C5B O2 -113.7(4) . . . . ?
C8Aa O2 C5B C6 66.9(7) . . . . ?
C5Aa O2 C5B C6 -59.9(6) . . . . ?
C134 C133 C132 C131 0.5(4) . . . . ?
C4 O1 C1 C2 -37.8(3) . . . . ?
C4 C3 C2 C1 8.5(3) . . . . ?
C147 C143 C142 C141 -179.1(2) . . . . ?
C147 C143 C144 C145 179.1(3) . . . . ?
C67 C63 C62 C61 -175.9(2) . . . . ?
C150 O3 C152 C153 -172.3(3) . . . . ?
C137 C133 C132 C131 179.1(3) . . . . ?
C137 C133 C134 C135 -178.9(2) . . . . ?
C1 O1 C4 C3 44.0(3) . . . . ?
C152 O3 C150 C151 -70.1(3) . . . . ?
C77 C73 C74 C75 178.3(2) . . . . ?
C5Aa C6 C5B O2 70.4(6) . . . . ?
C148 C145 C144 C143 -179.2(3) . . . . ?
C146 C141 C142 C143 -179.9(3) . . . . ?
C6 C7 C8B C8Aa -25(2) . . . . ?
C7 C8Aa C5B C5Aa 66.5(7) . . . . ?
C6 C7 C8Aa O2 37.9(6) . . . . ?
C6 C7 C8Aa C5B -5.3(5) . . . . ?
C6 C7 C8Aa C8B 157.9(19) . . . . ?
C8B C7 C8Aa O2 -120(2) . . . . ?
C8B C7 C8Aa C5B -163(2) . . . . ?
C8B C7 C6 C5Aa -22.4(7) . . . . ?
C7 C6 C5Aa O2 18.4(4) . . . . ?
C7 C6 C5Aa C5B 69.1(6) . . . . ?
C7 C6 C5B C5Aa -118.1(5) . . . . ?
C7 C6 C5B C8Aa -5.0(5) . . . . ?
C7 C6 C5B O2 -47.7(7) . . . . ?
C5B C6 C5Aa O2 -50.7(5) . . . . ?
C6 C5Aa C5B C8Aa -75.4(5) . . . . ?
C8B C8Aa C5B O2 71(6) . . . . ?
C8B C8Aa C5B C6 -46(6) . . . . ?
O2 C8Aa C8B C7 109.5(17) . . . . ?
C7 C8Aa C8B O2 -109.5(17) . . . . ?
C8Aa O2 C8B C7 -66(2) . . . . ?
C5Aa O2 C8B C7 0.1(8) . . . . ?
C5B C8Aa C8B O2 -57(5) . . . . ?
C5B C8Aa C8B C7 52(6) . . . . ?
C8Aa C7 C8B O2 37.6(15) . . . . ?
C6 C7 C8B O2 12.7(8) . . . . ?
C5B O2 C8B C7 -42.3(7) . . . . ?
C8B C8Aa C5B C5Aa 15(6) . . . . ?
C8B O2 C5B C6 59.5(8) . . . . ?
C8B C7 C6 C5B 15.4(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_siumbelia230504_0ma
_database_code_depnum_ccdc_archive 'CCDC 2446713'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-09-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H45 Bi Cl2 N2 P2, 0.5[CH2Cl2]'
_chemical_formula_sum            'C48.50 H46 Bi Cl3 N2 P2'
_chemical_formula_weight         1034.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   16.2659(14)
_cell_length_b                   19.0440(15)
_cell_length_c                   16.1671(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.717(3)
_cell_angle_gamma                90
_cell_volume                     4684.2(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9696
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.037
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.5947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0988 before and 0.0660 after correction.
The Ratio of minimum to maximum transmission is 0.8801.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2060
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0949
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            184799
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.141
_diffrn_reflns_theta_min         2.139
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13977
_reflns_number_total             17843
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         17843
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0336
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+2.2602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0863
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C14(H14), C23(H23), C25(H25), C24(H24), C12(H12), C21(H21), C64(H64),
 C13(H13), C22(H22), C41(H41), C51(H51), C35(H35), C55(H55), C62(H62), C42(H42),
  C52(H52), C31(H31), C53(H53), C72(H72), C74(H74), C46(H46), C54(H54),
 C43(H43), C33(H33), C34(H34), C32(H32), C44(H44)
2.b Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C76(H76A,H76B,H76C), C66(H66A,H66B,H66C), C78(H78A,H78B,
 H78C), C67(H67A,H67B,H67C), C77(H77A,H77B,H77C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.21184(2) 0.32900(2) 0.58010(2) 0.01379(3) Uani 1 1 d . . . . .
Cl2 Cl 0.38342(5) 0.28226(4) 0.68529(5) 0.02407(14) Uani 1 1 d . . . . .
Cl1 Cl 0.07862(5) 0.37212(4) 0.44274(5) 0.02484(15) Uani 1 1 d . . . . .
P1 P 0.22345(5) 0.19288(4) 0.44572(5) 0.01426(12) Uani 1 1 d . . . . .
P2 P 0.32909(5) 0.46506(4) 0.54077(4) 0.01555(13) Uani 1 1 d . . . . .
C14 C 0.38868(19) 0.38392(15) 0.43073(18) 0.0183(5) Uani 1 1 d . . . . .
H14 H 0.422043 0.423892 0.426780 0.022 Uiso 1 1 calc R U . . .
N2 N 0.26352(15) 0.44765(12) 0.59169(15) 0.0159(4) Uani 1 1 d . . . . .
C15 C 0.33599(17) 0.38618(14) 0.48289(17) 0.0150(5) Uani 1 1 d . . . . .
C23 C 0.0338(2) 0.16109(16) 0.16062(19) 0.0223(6) Uani 1 1 d . . . . .
H23 H -0.008428 0.155460 0.102838 0.027 Uiso 1 1 calc R U . . .
N1 N 0.17157(15) 0.21489(11) 0.50894(15) 0.0148(4) Uani 1 1 d . . . . .
C25 C 0.11048(19) 0.23563(15) 0.28376(18) 0.0200(5) Uani 1 1 d . . . . .
H25 H 0.121463 0.280963 0.309895 0.024 Uiso 1 1 calc R U . . .
C24 C 0.05051(19) 0.22757(16) 0.19895(19) 0.0211(6) Uani 1 1 d . . . . .
H24 H 0.020636 0.267366 0.166762 0.025 Uiso 1 1 calc R U . . .
C20 C 0.15527(18) 0.17705(14) 0.33150(18) 0.0166(5) Uani 1 1 d . . . . .
C12 C 0.34188(19) 0.26494(14) 0.38894(18) 0.0174(5) Uani 1 1 d . . . . .
H12 H 0.342807 0.223772 0.356099 0.021 Uiso 1 1 calc R U . . .
C21 C 0.13973(19) 0.11100(15) 0.29124(19) 0.0191(5) Uani 1 1 d . . . . .
H21 H 0.171133 0.071250 0.322092 0.023 Uiso 1 1 calc R U . . .
C10 C 0.28720(17) 0.32739(13) 0.48940(17) 0.0141(4) Uani 1 1 d . . . . .
C65 C 0.15034(19) 0.13683(14) 0.61994(19) 0.0175(5) Uani 1 1 d . . . . .
C60 C 0.11577(19) 0.16849(13) 0.53606(18) 0.0171(5) Uani 1 1 d . . . . .
C64 C 0.0963(2) 0.09300(15) 0.6479(2) 0.0235(6) Uani 1 1 d . . . . .
H64 H 0.120271 0.070730 0.703955 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3920(2) 0.32271(15) 0.38454(19) 0.0205(5) Uani 1 1 d . . . . .
H13 H 0.428688 0.320638 0.350084 0.025 Uiso 1 1 calc R U . . .
C22 C 0.0788(2) 0.10323(16) 0.20659(19) 0.0219(6) Uani 1 1 d . . . . .
H22 H 0.067769 0.058062 0.179995 0.026 Uiso 1 1 calc R U . . .
C50 C 0.4376(2) 0.48877(16) 0.61452(18) 0.0212(6) Uani 1 1 d . . . . .
C11 C 0.28999(17) 0.26731(14) 0.44168(17) 0.0147(5) Uani 1 1 d . . . . .
C68 C 0.2407(2) 0.15106(16) 0.6821(2) 0.0232(6) Uani 1 1 d . . . . .
H68A H 0.282361 0.145477 0.651237 0.035 Uiso 1 1 calc R U . . .
H68B H 0.255362 0.117940 0.731631 0.035 Uiso 1 1 calc R U . . .
H68C H 0.243945 0.199166 0.704584 0.035 Uiso 1 1 calc R U . . .
C41 C 0.2193(2) 0.51485(15) 0.38020(19) 0.0220(6) Uani 1 1 d . . . . .
H41 H 0.196899 0.468275 0.372597 0.026 Uiso 1 1 calc R U . . .
C51 C 0.5075(2) 0.44257(18) 0.6305(2) 0.0264(6) Uani 1 1 d . . . . .
H51 H 0.500439 0.400759 0.596639 0.032 Uiso 1 1 calc R U . . .
C40 C 0.2908(2) 0.53232(14) 0.45633(18) 0.0199(5) Uani 1 1 d . . . . .
C76 C 0.1193(2) 0.55129(16) 0.5185(2) 0.0257(6) Uani 1 1 d . . . . .
H76A H 0.059224 0.563113 0.513907 0.038 Uiso 1 1 calc R U . . .
H76B H 0.119598 0.505202 0.491610 0.038 Uiso 1 1 calc R U . . .
H76C H 0.141041 0.586860 0.487459 0.038 Uiso 1 1 calc R U . . .
C35 C 0.3854(2) 0.12215(17) 0.5116(2) 0.0231(6) Uani 1 1 d . . . . .
H35 H 0.412267 0.165916 0.508567 0.028 Uiso 1 1 calc R U . . .
C70 C 0.24540(19) 0.49918(14) 0.64894(18) 0.0182(5) Uani 1 1 d . . . . .
C55 C 0.4489(2) 0.54930(17) 0.66731(19) 0.0264(7) Uani 1 1 d . . . . .
H55 H 0.401397 0.580974 0.658202 0.032 Uiso 1 1 calc R U . . .
C66 C -0.0168(2) 0.19452(18) 0.3962(2) 0.0260(6) Uani 1 1 d . . . . .
H66A H -0.010606 0.165224 0.348862 0.039 Uiso 1 1 calc R U . . .
H66B H 0.011213 0.240147 0.396475 0.039 Uiso 1 1 calc R U . . .
H66C H -0.079275 0.201493 0.386043 0.039 Uiso 1 1 calc R U . . .
C30 C 0.29418(19) 0.11743(14) 0.48434(18) 0.0182(5) Uani 1 1 d . . . . .
C78 C 0.3606(2) 0.44214(16) 0.78250(18) 0.0232(6) Uani 1 1 d . . . . .
H78A H 0.388662 0.452036 0.845795 0.035 Uiso 1 1 calc R U . . .
H78B H 0.405256 0.441751 0.754707 0.035 Uiso 1 1 calc R U . . .
H78C H 0.331609 0.396236 0.774544 0.035 Uiso 1 1 calc R U . . .
C61 C 0.0269(2) 0.15863(15) 0.4842(2) 0.0223(6) Uani 1 1 d . . . . .
C62 C -0.0236(2) 0.11397(17) 0.5161(2) 0.0273(7) Uani 1 1 d . . . . .
H62 H -0.083323 0.106118 0.480251 0.033 Uiso 1 1 calc R U . . .
C75 C 0.2938(2) 0.49777(14) 0.74043(18) 0.0189(5) Uani 1 1 d . . . . .
C71 C 0.1779(2) 0.54930(14) 0.6145(2) 0.0212(6) Uani 1 1 d . . . . .
C42 C 0.1810(2) 0.56485(16) 0.3161(2) 0.0294(7) Uani 1 1 d . . . . .
H42 H 0.133277 0.552340 0.264254 0.035 Uiso 1 1 calc R U . . .
C52 C 0.5883(2) 0.4575(2) 0.6964(2) 0.0349(8) Uani 1 1 d . . . . .
H52 H 0.636303 0.426220 0.706425 0.042 Uiso 1 1 calc R U . . .
C31 C 0.2557(2) 0.05340(15) 0.4925(2) 0.0239(6) Uani 1 1 d . . . . .
H31 H 0.193782 0.049843 0.476607 0.029 Uiso 1 1 calc R U . . .
C63 C 0.0094(2) 0.08094(16) 0.5971(2) 0.0272(7) Uani 1 1 d . . . . .
C53 C 0.5987(3) 0.5170(2) 0.7466(2) 0.0429(11) Uani 1 1 d . . . . .
H53 H 0.653766 0.526913 0.791312 0.051 Uiso 1 1 calc R U . . .
C72 C 0.1638(2) 0.59898(16) 0.6717(2) 0.0267(6) Uani 1 1 d . . . . .
H72 H 0.118381 0.632695 0.648344 0.032 Uiso 1 1 calc R U . . .
C74 C 0.2777(2) 0.54954(16) 0.7944(2) 0.0251(6) Uani 1 1 d . . . . .
H74 H 0.311845 0.549664 0.855736 0.030 Uiso 1 1 calc R U . . .
C46 C 0.3235(3) 0.60023(17) 0.4660(2) 0.0347(8) Uani 1 1 d . . . . .
H46 H 0.372925 0.612564 0.516424 0.042 Uiso 1 1 calc R U . . .
C54 C 0.5291(3) 0.5624(2) 0.7322(2) 0.0366(9) Uani 1 1 d . . . . .
H54 H 0.536507 0.603456 0.767589 0.044 Uiso 1 1 calc R U . . .
C73 C 0.2132(2) 0.60097(17) 0.7610(2) 0.0278(7) Uani 1 1 d . . . . .
C43 C 0.2121(3) 0.63301(18) 0.3274(2) 0.0437(10) Uani 1 1 d . . . . .
H43 H 0.184608 0.667785 0.284423 0.052 Uiso 1 1 calc R U . . .
C33 C 0.3991(2) -0.00017(17) 0.5487(2) 0.0312(8) Uani 1 1 d . . . . .
H33 H 0.434737 -0.040581 0.569343 0.037 Uiso 1 1 calc R U . . .
C67 C -0.0466(3) 0.0319(2) 0.6293(3) 0.0414(9) Uani 1 1 d . . . . .
H67A H -0.108710 0.044181 0.600465 0.062 Uiso 1 1 calc R U . . .
H67B H -0.029942 0.036629 0.693498 0.062 Uiso 1 1 calc R U . . .
H67C H -0.037107 -0.016628 0.614676 0.062 Uiso 1 1 calc R U . . .
C34 C 0.4374(2) 0.06315(18) 0.5432(2) 0.0287(7) Uani 1 1 d . . . . .
H34 H 0.499529 0.066602 0.561103 0.034 Uiso 1 1 calc R U . . .
C32 C 0.3089(2) -0.00514(16) 0.5242(2) 0.0295(7) Uani 1 1 d . . . . .
H32 H 0.282907 -0.048884 0.529036 0.035 Uiso 1 1 calc R U . . .
C77 C 0.1982(3) 0.6572(2) 0.8194(3) 0.0444(10) Uani 1 1 d . . . . .
H77A H 0.226485 0.700811 0.811382 0.067 Uiso 1 1 calc R U . . .
H77B H 0.223479 0.642313 0.881320 0.067 Uiso 1 1 calc R U . . .
H77C H 0.134975 0.665082 0.803535 0.067 Uiso 1 1 calc R U . . .
C44 C 0.2834(3) 0.65036(19) 0.4016(3) 0.0498(13) Uani 1 1 d . . . . .
H44 H 0.305435 0.697038 0.408697 0.060 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 Cl2 2.8488(8) . ?
Bi1 Cl1 2.6263(7) . ?
Bi1 N2 2.395(2) . ?
Bi1 N1 2.438(2) . ?
Bi1 C10 2.219(3) . ?
P1 N1 1.595(2) . ?
P1 C20 1.812(3) . ?
P1 C11 1.799(3) . ?
P1 C30 1.808(3) . ?
P2 N2 1.596(2) . ?
P2 C15 1.794(3) . ?
P2 C50 1.804(3) . ?
P2 C40 1.814(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.400(4) . ?
C14 C13 1.396(4) . ?
N2 C70 1.449(3) . ?
C15 C10 1.398(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.393(4) . ?
C23 C22 1.384(4) . ?
N1 C60 1.442(3) . ?
C25 H25 0.9500 . ?
C25 C24 1.382(4) . ?
C25 C20 1.405(4) . ?
C24 H24 0.9500 . ?
C20 C21 1.398(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(4) . ?
C12 C11 1.397(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.385(4) . ?
C10 C11 1.390(4) . ?
C65 C60 1.407(4) . ?
C65 C64 1.398(4) . ?
C65 C68 1.482(4) . ?
C60 C61 1.403(4) . ?
C64 H64 0.9500 . ?
C64 C63 1.380(4) . ?
C13 H13 0.9500 . ?
C22 H22 0.9500 . ?
C50 C51 1.387(5) . ?
C50 C55 1.407(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C41 H41 0.9500 . ?
C41 C40 1.403(4) . ?
C41 C42 1.382(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.397(4) . ?
C40 C46 1.386(4) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.507(4) . ?
C35 H35 0.9500 . ?
C35 C30 1.394(4) . ?
C35 C34 1.390(4) . ?
C70 C75 1.409(4) . ?
C70 C71 1.412(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.377(5) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 C61 1.510(4) . ?
C30 C31 1.398(4) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C78 C75 1.497(4) . ?
C61 C62 1.402(4) . ?
C62 H62 0.9500 . ?
C62 C63 1.379(5) . ?
C75 C74 1.401(4) . ?
C71 C72 1.398(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.382(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.369(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.393(4) . ?
C63 C67 1.518(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.378(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.382(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.397(5) . ?
C46 H46 0.9500 . ?
C46 C44 1.393(5) . ?
C54 H54 0.9500 . ?
C73 C77 1.503(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.381(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.374(5) . ?
C33 C32 1.381(5) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C34 H34 0.9500 . ?
C32 H32 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
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
Cl1 Bi1 Cl2 160.65(2) . . ?
N2 Bi1 Cl2 90.31(6) . . ?
N2 Bi1 Cl1 86.16(6) . . ?
N2 Bi1 N1 155.00(8) . . ?
N1 Bi1 Cl2 92.64(6) . . ?
N1 Bi1 Cl1 82.88(6) . . ?
C10 Bi1 Cl2 74.73(7) . . ?
C10 Bi1 Cl1 85.92(7) . . ?
C10 Bi1 N2 78.70(9) . . ?
C10 Bi1 N1 78.16(9) . . ?
N1 P1 C20 115.16(13) . . ?
N1 P1 C11 106.12(12) . . ?
N1 P1 C30 113.82(12) . . ?
C11 P1 C20 104.68(12) . . ?
C11 P1 C30 108.74(13) . . ?
C30 P1 C20 107.76(12) . . ?
N2 P2 C15 105.76(12) . . ?
N2 P2 C50 112.81(13) . . ?
N2 P2 C40 114.90(13) . . ?
C15 P2 C50 109.10(14) . . ?
C15 P2 C40 105.47(12) . . ?
C50 P2 C40 108.40(13) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.7(3) . . ?
P2 N2 Bi1 115.84(12) . . ?
C70 N2 Bi1 122.94(17) . . ?
C70 N2 P2 120.86(18) . . ?
C14 C15 P2 120.3(2) . . ?
C10 C15 P2 119.3(2) . . ?
C10 C15 C14 120.4(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(3) . . ?
P1 N1 Bi1 114.97(11) . . ?
C60 N1 Bi1 119.73(16) . . ?
C60 N1 P1 124.51(18) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C20 120.3(3) . . ?
C20 C25 H25 119.9 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C25 C20 P1 116.1(2) . . ?
C21 C20 P1 124.7(2) . . ?
C21 C20 C25 119.1(3) . . ?
C13 C12 H12 120.0 . . ?
C13 C12 C11 120.0(3) . . ?
C11 C12 H12 120.0 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C15 C10 Bi1 119.98(19) . . ?
C11 C10 Bi1 120.81(19) . . ?
C11 C10 C15 119.1(2) . . ?
C60 C65 C68 122.5(2) . . ?
C64 C65 C60 119.0(3) . . ?
C64 C65 C68 118.4(3) . . ?
C65 C60 N1 118.4(2) . . ?
C61 C60 N1 121.7(3) . . ?
C61 C60 C65 119.7(3) . . ?
C65 C64 H64 118.8 . . ?
C63 C64 C65 122.3(3) . . ?
C63 C64 H64 118.8 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.0(3) . . ?
C12 C13 H13 120.0 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C51 C50 P2 120.7(2) . . ?
C51 C50 C55 119.0(3) . . ?
C55 C50 P2 119.5(3) . . ?
C12 C11 P1 119.9(2) . . ?
C10 C11 P1 119.4(2) . . ?
C10 C11 C12 120.7(2) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.5(3) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C41 C40 P2 116.8(2) . . ?
C46 C40 P2 123.9(2) . . ?
C46 C40 C41 119.1(3) . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C30 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C30 120.3(3) . . ?
C75 C70 N2 119.6(2) . . ?
C75 C70 C71 119.7(3) . . ?
C71 C70 N2 120.8(2) . . ?
C50 C55 H55 120.1 . . ?
C54 C55 C50 119.8(4) . . ?
C54 C55 H55 120.1 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
C35 C30 P1 122.3(2) . . ?
C35 C30 C31 119.2(3) . . ?
C31 C30 P1 118.3(2) . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
C60 C61 C66 123.0(3) . . ?
C62 C61 C60 118.4(3) . . ?
C62 C61 C66 118.6(3) . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 122.9(3) . . ?
C63 C62 H62 118.5 . . ?
C70 C75 C78 122.5(2) . . ?
C74 C75 C70 118.8(3) . . ?
C74 C75 C78 118.7(3) . . ?
C70 C71 C76 122.9(3) . . ?
C72 C71 C76 118.2(3) . . ?
C72 C71 C70 118.9(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.1(3) . . ?
C43 C42 H42 120.0 . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.5(3) . . ?
C32 C31 H31 120.3 . . ?
C64 C63 C67 120.6(3) . . ?
C62 C63 C64 117.6(3) . . ?
C62 C63 C67 121.8(3) . . ?
C52 C53 H53 120.1 . . ?
C52 C53 C54 119.9(3) . . ?
C54 C53 H53 120.1 . . ?
C71 C72 H72 118.7 . . ?
C73 C72 C71 122.6(3) . . ?
C73 C72 H72 118.7 . . ?
C75 C74 H74 118.9 . . ?
C73 C74 C75 122.2(3) . . ?
C73 C74 H74 118.9 . . ?
C40 C46 H46 120.1 . . ?
C40 C46 C44 119.7(3) . . ?
C44 C46 H46 120.1 . . ?
C55 C54 C53 121.0(3) . . ?
C55 C54 H54 119.5 . . ?
C53 C54 H54 119.5 . . ?
C72 C73 C74 117.6(3) . . ?
C72 C73 C77 120.8(3) . . ?
C74 C73 C77 121.6(3) . . ?
C42 C43 H43 120.1 . . ?
C44 C43 C42 119.7(3) . . ?
C44 C43 H43 120.1 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C32 C33 H33 120.0 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C46 C44 H44 119.6 . . ?
C43 C44 C46 120.8(3) . . ?
C43 C44 H44 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Bi1 N2 C70 C75 77.8(3) . . . . ?
Bi1 N2 C70 C71 -100.1(3) . . . . ?
Bi1 N1 C60 C65 -70.3(3) . . . . ?
Bi1 N1 C60 C61 104.8(3) . . . . ?
Bi1 C10 C11 P1 5.9(3) . . . . ?
Bi1 C10 C11 C12 -175.93(19) . . . . ?
P1 N1 C60 C65 99.1(3) . . . . ?
P1 N1 C60 C61 -85.9(3) . . . . ?
P1 C20 C21 C22 172.6(2) . . . . ?
P1 C30 C31 C32 -178.4(2) . . . . ?
P2 N2 C70 C75 -95.0(3) . . . . ?
P2 N2 C70 C71 87.1(3) . . . . ?
P2 C15 C10 Bi1 -5.5(3) . . . . ?
P2 C15 C10 C11 177.5(2) . . . . ?
P2 C50 C51 C52 -171.4(2) . . . . ?
P2 C50 C55 C54 171.1(2) . . . . ?
P2 C40 C46 C44 -172.9(3) . . . . ?
C14 C15 C10 Bi1 175.42(19) . . . . ?
C14 C15 C10 C11 -1.6(4) . . . . ?
N2 P2 C15 C14 179.7(2) . . . . ?
N2 P2 C15 C10 0.7(2) . . . . ?
N2 P2 C50 C51 106.7(2) . . . . ?
N2 P2 C50 C55 -62.8(3) . . . . ?
N2 P2 C40 C41 -69.4(3) . . . . ?
N2 P2 C40 C46 105.4(3) . . . . ?
N2 C70 C75 C78 -3.6(4) . . . . ?
N2 C70 C75 C74 177.7(3) . . . . ?
N2 C70 C71 C76 1.9(4) . . . . ?
N2 C70 C71 C72 -178.7(3) . . . . ?
C15 P2 N2 Bi1 3.96(16) . . . . ?
C15 P2 N2 C70 177.3(2) . . . . ?
C15 P2 C50 C51 -10.6(3) . . . . ?
C15 P2 C50 C55 180.0(2) . . . . ?
C15 P2 C40 C41 46.6(3) . . . . ?
C15 P2 C40 C46 -138.6(3) . . . . ?
C15 C14 C13 C12 1.3(4) . . . . ?
C15 C10 C11 P1 -177.2(2) . . . . ?
C15 C10 C11 C12 1.1(4) . . . . ?
N1 P1 C20 C25 65.8(3) . . . . ?
N1 P1 C20 C21 -109.1(3) . . . . ?
N1 P1 C11 C12 -178.2(2) . . . . ?
N1 P1 C11 C10 0.0(2) . . . . ?
N1 P1 C30 C35 -113.7(2) . . . . ?
N1 P1 C30 C31 61.9(3) . . . . ?
N1 C60 C61 C66 0.9(4) . . . . ?
N1 C60 C61 C62 -178.4(3) . . . . ?
C25 C20 C21 C22 -2.2(4) . . . . ?
C24 C23 C22 C21 0.8(5) . . . . ?
C24 C25 C20 P1 -173.8(2) . . . . ?
C24 C25 C20 C21 1.4(4) . . . . ?
C20 P1 N1 Bi1 -120.41(13) . . . . ?
C20 P1 N1 C60 69.8(2) . . . . ?
C20 P1 C11 C12 -56.0(2) . . . . ?
C20 P1 C11 C10 122.3(2) . . . . ?
C20 P1 C30 C35 117.3(2) . . . . ?
C20 P1 C30 C31 -67.1(2) . . . . ?
C20 C25 C24 C23 0.4(4) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C65 C60 C61 C66 175.8(3) . . . . ?
C65 C60 C61 C62 -3.5(4) . . . . ?
C65 C64 C63 C62 0.0(5) . . . . ?
C65 C64 C63 C67 178.9(3) . . . . ?
C60 C65 C64 C63 -1.6(5) . . . . ?
C60 C61 C62 C63 1.9(5) . . . . ?
C64 C65 C60 N1 178.5(2) . . . . ?
C64 C65 C60 C61 3.4(4) . . . . ?
C13 C14 C15 P2 -178.6(2) . . . . ?
C13 C14 C15 C10 0.4(4) . . . . ?
C13 C12 C11 P1 178.9(2) . . . . ?
C13 C12 C11 C10 0.7(4) . . . . ?
C22 C23 C24 C25 -1.5(5) . . . . ?
C50 P2 N2 Bi1 -115.21(14) . . . . ?
C50 P2 N2 C70 58.1(2) . . . . ?
C50 P2 C15 C14 -58.7(2) . . . . ?
C50 P2 C15 C10 122.3(2) . . . . ?
C50 P2 C40 C41 163.4(2) . . . . ?
C50 P2 C40 C46 -21.8(3) . . . . ?
C50 C51 C52 C53 1.2(5) . . . . ?
C50 C55 C54 C53 -0.2(5) . . . . ?
C11 P1 N1 Bi1 -5.12(15) . . . . ?
C11 P1 N1 C60 -174.9(2) . . . . ?
C11 P1 C20 C25 -50.3(2) . . . . ?
C11 P1 C20 C21 134.8(2) . . . . ?
C11 P1 C30 C35 4.4(3) . . . . ?
C11 P1 C30 C31 180.0(2) . . . . ?
C11 C12 C13 C14 -1.9(4) . . . . ?
C68 C65 C60 N1 1.9(4) . . . . ?
C68 C65 C60 C61 -173.3(3) . . . . ?
C68 C65 C64 C63 175.2(3) . . . . ?
C41 C40 C46 C44 1.7(6) . . . . ?
C41 C42 C43 C44 2.2(6) . . . . ?
C51 C50 C55 C54 1.4(4) . . . . ?
C51 C52 C53 C54 0.0(5) . . . . ?
C40 P2 N2 Bi1 119.85(13) . . . . ?
C40 P2 N2 C70 -66.8(2) . . . . ?
C40 P2 C15 C14 57.6(2) . . . . ?
C40 P2 C15 C10 -121.5(2) . . . . ?
C40 P2 C50 C51 -124.9(2) . . . . ?
C40 P2 C50 C55 65.6(3) . . . . ?
C40 C41 C42 C43 -1.2(5) . . . . ?
C40 C46 C44 C43 -0.8(7) . . . . ?
C76 C71 C72 C73 179.2(3) . . . . ?
C35 C30 C31 C32 -2.7(4) . . . . ?
C70 C75 C74 C73 2.3(4) . . . . ?
C70 C71 C72 C73 -0.2(5) . . . . ?
C55 C50 C51 C52 -1.9(4) . . . . ?
C66 C61 C62 C63 -177.5(3) . . . . ?
C30 P1 N1 Bi1 114.43(14) . . . . ?
C30 P1 N1 C60 -55.3(3) . . . . ?
C30 P1 C20 C25 -165.9(2) . . . . ?
C30 P1 C20 C21 19.1(3) . . . . ?
C30 P1 C11 C12 59.0(2) . . . . ?
C30 P1 C11 C10 -122.8(2) . . . . ?
C30 C35 C34 C33 -0.7(5) . . . . ?
C30 C31 C32 C33 0.9(5) . . . . ?
C78 C75 C74 C73 -176.5(3) . . . . ?
C61 C62 C63 C64 -0.1(5) . . . . ?
C61 C62 C63 C67 -179.0(3) . . . . ?
C75 C70 C71 C76 -176.0(3) . . . . ?
C75 C70 C71 C72 3.4(4) . . . . ?
C75 C74 C73 C72 0.8(5) . . . . ?
C75 C74 C73 C77 -178.5(3) . . . . ?
C71 C70 C75 C78 174.3(3) . . . . ?
C71 C70 C75 C74 -4.4(4) . . . . ?
C71 C72 C73 C74 -1.9(5) . . . . ?
C71 C72 C73 C77 177.4(3) . . . . ?
C42 C41 C40 P2 174.3(3) . . . . ?
C42 C41 C40 C46 -0.8(5) . . . . ?
C42 C43 C44 C46 -1.2(7) . . . . ?
C52 C53 C54 C55 -0.5(5) . . . . ?
C34 C35 C30 P1 178.1(2) . . . . ?
C34 C35 C30 C31 2.6(4) . . . . ?
C34 C33 C32 C31 1.0(5) . . . . ?
C32 C33 C34 C35 -1.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.337 0.750 -0.152 446.7 41.6 '1 CH2Cl2'
2 0.663 0.250 0.044 446.7 48.9 '1 CH2Cl2'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_siumbelia230424_0m
_database_code_depnum_ccdc_archive 'CCDC 2446714'
loop_
_audit_author_name
_audit_author_address
'Jens Beckmann'
;University of Bremen
Germany
;
_audit_update_record             
;
2025-04-25 deposited with the CCDC.	2025-07-18 downloaded from the CCDC.
;
_audit_creation_date             2024-02-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C48 H45 As Cl N2 P2, As2 Cl4 O, Cl, 0.5(C6 H4 F2), 1[C6H4F2]'
_chemical_formula_sum            'C57 H51 As3 Cl6 F3 N2 O P2'
_chemical_formula_weight         1336.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9688(9)
_cell_length_b                   18.3595(12)
_cell_length_c                   26.9379(16)
_cell_angle_alpha                106.082(2)
_cell_angle_beta                 93.732(2)
_cell_angle_gamma                105.763(2)
_cell_volume                     5862.5(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9795
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.26
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.078
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0884 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.9044.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2692
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0723
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            218773
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.560
_diffrn_reflns_theta_min         1.938
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Venture D8'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                23282
_reflns_number_total             35882
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.635
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1201
_refine_ls_number_reflns         35882
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0451
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C84(H84), C13(H13), C83(H83), C12(H12), C82(H82), C121(H121), C115(H115),
 C101(H101), C14(H14), C111(H111), C114(H114), C25(H25), C21(H21), C125(H125),
 C22(H22), C112(H112), C91(H91), C132(H132), C105(H105), C123(H123), C24(H24),
 C31(H31), C142(H142), C35(H35), C134(H134), C55(H55), C113(H113), C124(H124),
 C102(H102), C122(H122), C103(H103), C23(H23), C95(H95), C45(H45), C93(H93),
 C104(H104), C54(H54), C74(H74), C33(H33), C34(H34), C41(H41), C92(H92),
 C62(H62), C94(H94), C64(H64), C144(H144), C44(H44), C53(H53), C52(H52),
 C42(H42), C32(H32), C72(H72), C43(H43), C51(H51), C153(H153), C155(H155),
 C152(H152), C154(H154)
2.b Idealised Me refined as rotating group:
 C148(H14A,H14B,H14C), C138(H13A,H13B,H13C), C68(H68A,H68B,H68C), C136(H13D,
 H13E,H13F), C137(H13G,H13H,H13I), C76(H76A,H76B,H76C), C66(H66A,H66B,H66C),
 C78(H78A,H78B,H78C), C147(H14D,H14E,H14F), C146(H14G,H14H,H14I), C77(H77A,H77B,
 H77C), C67(H67A,H67B,H67C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As2 As 0.11940(2) 0.71672(2) 0.42193(2) 0.01927(6) Uani 1 1 d . . . . .
As1 As 0.96679(2) 0.75561(2) 0.05057(2) 0.02201(6) Uani 1 1 d . . . . .
As3 As 0.15809(2) 0.85684(2) 0.67422(2) 0.02198(6) Uani 1 1 d . . . . .
As5 As -0.05530(2) 0.92935(2) 0.74536(2) 0.02498(7) Uani 1 1 d . . . . .
As4 As 0.12202(3) 0.72645(2) 0.72859(2) 0.02834(7) Uani 1 1 d . . . . .
As6 As -0.12072(3) 0.77476(2) 0.77605(2) 0.03064(7) Uani 1 1 d . . . . .
Cl3 Cl 0.14346(6) 0.81863(4) 0.58719(3) 0.02609(14) Uani 1 1 d . . . . .
Cl2 Cl 0.06715(5) 0.60715(4) 0.35353(3) 0.02572(14) Uani 1 1 d . . . . .
P4 P 0.27454(5) 0.64742(4) 0.48193(3) 0.01831(13) Uani 1 1 d . . . . .
P1 P 1.18545(5) 0.88991(4) 0.05378(3) 0.02017(14) Uani 1 1 d . . . . .
Cl8 Cl -0.01986(6) 1.04469(4) 0.80785(3) 0.02966(15) Uani 1 1 d . . . . .
Cl11 Cl -0.07663(6) 0.76860(4) 0.67489(3) 0.03160(16) Uani 1 1 d . . . . .
Cl4 Cl 0.33533(6) 0.91972(5) 0.68689(3) 0.03286(17) Uani 1 1 d . . . . .
P3 P -0.11926(5) 0.69060(4) 0.45223(3) 0.01911(14) Uani 1 1 d . . . . .
Cl1 Cl 0.93008(5) 0.71614(5) -0.03618(3) 0.02964(16) Uani 1 1 d . . . . .
Cl12 Cl 0.13765(7) 0.88508(5) 0.78523(3) 0.03466(17) Uani 1 1 d . . . . .
P2 P 0.75443(6) 0.81289(5) 0.06214(3) 0.02467(15) Uani 1 1 d . . . . .
Cl7 Cl -0.20857(6) 0.93742(6) 0.70789(3) 0.04005(19) Uani 1 1 d . . . . .
Cl5 Cl 0.08902(8) 0.59976(5) 0.67889(3) 0.0420(2) Uani 1 1 d . . . . .
Cl10 Cl -0.14412(8) 0.78490(5) 0.85965(3) 0.0444(2) Uani 1 1 d . . . . .
Cl6 Cl 0.28478(8) 0.73934(6) 0.76828(4) 0.0507(2) Uani 1 1 d . . . . .
Cl9 Cl -0.29423(7) 0.71959(6) 0.74336(4) 0.0535(2) Uani 1 1 d . . . . .
O1 O 0.17309(17) 0.76561(12) 0.67862(8) 0.0304(5) Uani 1 1 d . . . . .
N3 N -0.03789(17) 0.72785(14) 0.41717(9) 0.0210(5) Uani 1 1 d . . . . .
O2 O -0.11946(19) 0.87418(13) 0.78538(9) 0.0369(5) Uani 1 1 d . . . . .
N4 N 0.27271(17) 0.69757(13) 0.44205(9) 0.0213(5) Uani 1 1 d . . . . .
N1 N 1.13566(17) 0.79847(13) 0.05108(9) 0.0220(5) Uani 1 1 d . . . . .
N2 N 0.79920(19) 0.73849(15) 0.05643(10) 0.0273(5) Uani 1 1 d . . . . .
C84 C 0.1068(2) 0.59535(16) 0.53616(11) 0.0215(5) Uani 1 1 d . . . . .
H84 H 0.154280 0.574865 0.552734 0.026 Uiso 1 1 calc R U . . .
F1 F 0.4033(2) 0.75241(18) 0.26350(9) 0.0755(8) Uani 1 1 d . . . . .
C13 C 0.9757(2) 1.02253(18) 0.06763(11) 0.0257(6) Uani 1 1 d . . . . .
H13 H 0.977550 1.075877 0.071356 0.031 Uiso 1 1 calc R U . . .
C85 C 0.1413(2) 0.63321(15) 0.49934(10) 0.0180(5) Uani 1 1 d . . . . .
C83 C 0.0033(2) 0.58759(16) 0.54860(11) 0.0222(6) Uani 1 1 d . . . . .
H83 H -0.019209 0.563451 0.574646 0.027 Uiso 1 1 calc R U . . .
C11 C 1.0669(2) 0.92302(17) 0.05871(10) 0.0203(5) Uani 1 1 d . . . . .
C12 C 1.0704(2) 1.00106(17) 0.06270(10) 0.0228(6) Uani 1 1 d . . . . .
H12 H 1.136441 1.038982 0.062066 0.027 Uiso 1 1 calc R U . . .
C82 C -0.0679(2) 0.61485(16) 0.52327(11) 0.0211(5) Uani 1 1 d . . . . .
H82 H -0.139681 0.607675 0.531015 0.025 Uiso 1 1 calc R U . . .
C20 C 1.2386(2) 0.90389(17) -0.00399(11) 0.0221(6) Uani 1 1 d . . . . .
C121 C 0.3518(2) 0.71754(17) 0.58969(11) 0.0259(6) Uani 1 1 d . . . . .
H121 H 0.278566 0.709777 0.595337 0.031 Uiso 1 1 calc R U . . .
C110 C 0.2887(2) 0.54947(16) 0.45412(11) 0.0211(5) Uani 1 1 d . . . . .
C10 C 0.9710(2) 0.86631(16) 0.05889(10) 0.0199(5) Uani 1 1 d . . . . .
C80 C 0.0715(2) 0.66329(15) 0.47394(10) 0.0171(5) Uani 1 1 d . . . . .
C81 C -0.0334(2) 0.65287(15) 0.48634(10) 0.0184(5) Uani 1 1 d . . . . .
C120 C 0.3757(2) 0.69422(15) 0.53903(11) 0.0208(5) Uani 1 1 d . . . . .
C15 C 0.8762(2) 0.88877(17) 0.06320(10) 0.0227(6) Uani 1 1 d . . . . .
C115 C 0.3493(2) 0.51610(16) 0.48115(11) 0.0215(5) Uani 1 1 d . . . . .
H115 H 0.384756 0.544648 0.515870 0.026 Uiso 1 1 calc R U . . .
C101 C -0.1300(2) 0.78817(17) 0.54955(11) 0.0241(6) Uani 1 1 d . . . . .
H101 H -0.090482 0.760214 0.563870 0.029 Uiso 1 1 calc R U . . .
C30 C 1.2916(2) 0.94985(18) 0.10716(11) 0.0243(6) Uani 1 1 d . . . . .
C14 C 0.8792(2) 0.96699(17) 0.06716(11) 0.0244(6) Uani 1 1 d . . . . .
H14 H 0.814588 0.981882 0.069531 0.029 Uiso 1 1 calc R U . . .
C133 C -0.0917(2) 0.90272(19) 0.35251(12) 0.0295(7) Uani 1 1 d . . . . .
C111 C 0.2338(2) 0.50561(16) 0.40373(11) 0.0221(6) Uani 1 1 d . . . . .
H111 H 0.191048 0.527524 0.385584 0.026 Uiso 1 1 calc R U . . .
C90 C -0.2370(2) 0.60703(16) 0.41897(10) 0.0207(5) Uani 1 1 d . . . . .
C145 C 0.4066(2) 0.82956(18) 0.46250(12) 0.0267(6) Uani 1 1 d . . . . .
C114 C 0.3572(2) 0.44059(17) 0.45673(12) 0.0246(6) Uani 1 1 d . . . . .
H114 H 0.399105 0.418039 0.474772 0.030 Uiso 1 1 calc R U . . .
C40 C 0.6591(2) 0.80914(18) 0.00893(12) 0.0278(6) Uani 1 1 d . . . . .
C100 C -0.1650(2) 0.76450(16) 0.49563(11) 0.0212(5) Uani 1 1 d . . . . .
C25 C 1.3322(2) 0.96465(17) -0.00258(11) 0.0244(6) Uani 1 1 d . . . . .
H25 H 1.369522 1.001998 0.029919 0.029 Uiso 1 1 calc R U . . .
C21 C 1.1834(2) 0.85050(17) -0.05249(11) 0.0251(6) Uani 1 1 d . . . . .
H21 H 1.119255 0.809292 -0.054011 0.030 Uiso 1 1 calc R U . . .
C65 C 1.2156(2) 0.75747(18) 0.12013(13) 0.0308(7) Uani 1 1 d . . . . .
C125 C 0.4841(2) 0.70817(16) 0.53094(13) 0.0266(6) Uani 1 1 d . . . . .
H125 H 0.501238 0.693326 0.496528 0.032 Uiso 1 1 calc R U . . .
C22 C 1.2220(2) 0.85764(18) -0.09808(12) 0.0288(6) Uani 1 1 d . . . . .
H22 H 1.183589 0.821772 -0.130818 0.035 Uiso 1 1 calc R U . . .
C112 C 0.2414(2) 0.43036(17) 0.38014(11) 0.0261(6) Uani 1 1 d . . . . .
H112 H 0.203576 0.400635 0.345984 0.031 Uiso 1 1 calc R U . . .
C91 C -0.3422(2) 0.60890(19) 0.42416(11) 0.0270(6) Uani 1 1 d . . . . .
H91 H -0.354599 0.655874 0.444911 0.032 Uiso 1 1 calc R U . . .
C135 C -0.0075(2) 0.86832(17) 0.42254(11) 0.0240(6) Uani 1 1 d . . . . .
C132 C -0.1349(2) 0.8233(2) 0.32581(12) 0.0302(7) Uani 1 1 d . . . . .
H132 H -0.177587 0.808118 0.292495 0.036 Uiso 1 1 calc R U . . .
C148 C 0.3584(2) 0.86160(18) 0.50975(13) 0.0324(7) Uani 1 1 d . . . . .
H14A H 0.279369 0.838286 0.502451 0.049 Uiso 1 1 calc R U . . .
H14B H 0.376979 0.919552 0.518390 0.049 Uiso 1 1 calc R U . . .
H14C H 0.387209 0.847916 0.539319 0.049 Uiso 1 1 calc R U . . .
F2 F 0.4506(2) 0.9092(2) 0.30309(13) 0.1005(10) Uani 1 1 d . . . . .
C105 C -0.2248(2) 0.80544(18) 0.47519(11) 0.0259(6) Uani 1 1 d . . . . .
H105 H -0.249880 0.788969 0.438725 0.031 Uiso 1 1 calc R U . . .
C123 C 0.5418(2) 0.76443(18) 0.62319(14) 0.0374(8) Uani 1 1 d . . . . .
H123 H 0.598641 0.787537 0.652123 0.045 Uiso 1 1 calc R U . . .
C24 C 1.3707(2) 0.97036(19) -0.04867(12) 0.0283(6) Uani 1 1 d . . . . .
H24 H 1.434828 1.011367 -0.047502 0.034 Uiso 1 1 calc R U . . .
C31 C 1.2829(2) 1.01503(18) 0.14573(11) 0.0279(6) Uani 1 1 d . . . . .
H31 H 1.218202 1.029820 0.144837 0.033 Uiso 1 1 calc R U . . .
C142 C 0.5041(2) 0.7768(2) 0.37684(13) 0.0344(7) Uani 1 1 d . . . . .
H142 H 0.538299 0.758327 0.347857 0.041 Uiso 1 1 calc R U . . .
C141 C 0.4156(2) 0.72392(18) 0.38692(12) 0.0275(6) Uani 1 1 d . . . . .
C35 C 1.3857(2) 0.92679(19) 0.10950(12) 0.0285(6) Uani 1 1 d . . . . .
H35 H 1.391588 0.881916 0.083285 0.034 Uiso 1 1 calc R U . . .
C131 C -0.1188(2) 0.76417(18) 0.34550(11) 0.0248(6) Uani 1 1 d . . . . .
C134 C -0.0277(2) 0.92469(18) 0.40056(12) 0.0280(6) Uani 1 1 d . . . . .
H134 H 0.003384 0.979594 0.419140 0.034 Uiso 1 1 calc R U . . .
C138 C 0.0634(2) 0.89653(18) 0.47451(12) 0.0306(7) Uani 1 1 d . . . . .
H13A H 0.135064 0.890254 0.469456 0.046 Uiso 1 1 calc R U . . .
H13B H 0.030621 0.865048 0.496633 0.046 Uiso 1 1 calc R U . . .
H13C H 0.071023 0.952720 0.491440 0.046 Uiso 1 1 calc R U . . .
C55 C 0.7400(2) 0.90939(19) 0.15974(11) 0.0282(6) Uani 1 1 d . . . . .
H55 H 0.797223 0.949866 0.154141 0.034 Uiso 1 1 calc R U . . .
C113 C 0.3044(2) 0.39830(16) 0.40647(11) 0.0238(6) Uani 1 1 d . . . . .
H113 H 0.311281 0.347305 0.389901 0.029 Uiso 1 1 calc R U . . .
C124 C 0.5661(2) 0.74366(18) 0.57338(14) 0.0340(7) Uani 1 1 d . . . . .
H124 H 0.639701 0.753710 0.567993 0.041 Uiso 1 1 calc R U . . .
C130 C -0.0548(2) 0.78719(17) 0.39478(11) 0.0221(6) Uani 1 1 d . . . . .
C102 C -0.1540(2) 0.85318(18) 0.58199(12) 0.0284(6) Uani 1 1 d . . . . .
H102 H -0.130598 0.869439 0.618602 0.034 Uiso 1 1 calc R U . . .
C68 C 1.1788(3) 0.8128(2) 0.16243(12) 0.0374(8) Uani 1 1 d . . . . .
H68A H 1.240108 0.860152 0.180217 0.056 Uiso 1 1 calc R U . . .
H68B H 1.151153 0.785827 0.187704 0.056 Uiso 1 1 calc R U . . .
H68C H 1.121230 0.828716 0.147012 0.056 Uiso 1 1 calc R U . . .
C60 C 1.1957(2) 0.75111(17) 0.06701(12) 0.0246(6) Uani 1 1 d . . . . .
C140 C 0.3674(2) 0.75054(17) 0.43109(11) 0.0234(6) Uani 1 1 d . . . . .
C122 C 0.4346(3) 0.75191(18) 0.63167(13) 0.0347(7) Uani 1 1 d . . . . .
H122 H 0.418331 0.766957 0.666240 0.042 Uiso 1 1 calc R U . . .
C136 C -0.1695(3) 0.67775(19) 0.31434(12) 0.0326(7) Uani 1 1 d . . . . .
H13D H -0.234769 0.655482 0.328192 0.049 Uiso 1 1 calc R U . . .
H13E H -0.117650 0.648373 0.316971 0.049 Uiso 1 1 calc R U . . .
H13F H -0.189035 0.673294 0.277622 0.049 Uiso 1 1 calc R U . . .
C103 C -0.2112(2) 0.89412(18) 0.56146(12) 0.0304(7) Uani 1 1 d . . . . .
H103 H -0.225883 0.938941 0.583845 0.037 Uiso 1 1 calc R U . . .
C75 C 0.7766(3) 0.6606(2) 0.11769(13) 0.0357(7) Uani 1 1 d . . . . .
C23 C 1.3164(2) 0.91675(19) -0.09640(11) 0.0285(6) Uani 1 1 d . . . . .
H23 H 1.343744 0.920500 -0.127769 0.034 Uiso 1 1 calc R U . . .
C95 C -0.2197(2) 0.53786(18) 0.38861(12) 0.0287(6) Uani 1 1 d . . . . .
H95 H -0.147886 0.536432 0.384793 0.034 Uiso 1 1 calc R U . . .
C45 C 0.5548(2) 0.81303(19) 0.01466(13) 0.0362(8) Uani 1 1 d . . . . .
H45 H 0.530565 0.816426 0.047517 0.043 Uiso 1 1 calc R U . . .
C70 C 0.7490(2) 0.66718(18) 0.06855(12) 0.0301(7) Uani 1 1 d . . . . .
C93 C -0.4118(2) 0.4735(2) 0.36898(13) 0.0352(7) Uani 1 1 d . . . . .
H93 H -0.471717 0.428009 0.351765 0.042 Uiso 1 1 calc R U . . .
C137 C -0.1132(3) 0.9656(2) 0.33067(15) 0.0410(8) Uani 1 1 d . . . . .
H13G H -0.115110 0.948816 0.292686 0.062 Uiso 1 1 calc R U . . .
H13H H -0.055459 1.015946 0.346431 0.062 Uiso 1 1 calc R U . . .
H13I H -0.183073 0.972853 0.338740 0.062 Uiso 1 1 calc R U . . .
C104 C -0.2472(2) 0.86993(19) 0.50817(12) 0.0308(7) Uani 1 1 d . . . . .
H104 H -0.287559 0.897786 0.494236 0.037 Uiso 1 1 calc R U . . .
C76 C 0.6475(3) 0.6080(2) -0.02429(13) 0.0389(8) Uani 1 1 d . . . . .
H76A H 0.604335 0.644858 -0.021496 0.058 Uiso 1 1 calc R U . . .
H76B H 0.605148 0.555472 -0.047771 0.058 Uiso 1 1 calc R U . . .
H76C H 0.713727 0.627816 -0.038272 0.058 Uiso 1 1 calc R U . . .
C54 C 0.7000(2) 0.9223(2) 0.20688(12) 0.0329(7) Uani 1 1 d . . . . .
H54 H 0.729722 0.971832 0.233558 0.040 Uiso 1 1 calc R U . . .
C143 C 0.5445(2) 0.8553(2) 0.40714(14) 0.0351(7) Uani 1 1 d . . . . .
C71 C 0.6772(2) 0.60151(19) 0.02922(13) 0.0330(7) Uani 1 1 d . . . . .
C74 C 0.7332(3) 0.5881(2) 0.12667(16) 0.0458(9) Uani 1 1 d . . . . .
H74 H 0.752234 0.583180 0.159995 0.055 Uiso 1 1 calc R U . . .
C50 C 0.6962(2) 0.83712(19) 0.12079(11) 0.0289(6) Uani 1 1 d . . . . .
C33 C 1.4624(3) 1.0355(2) 0.18779(13) 0.0446(9) Uani 1 1 d . . . . .
H33 H 1.521076 1.065210 0.215267 0.053 Uiso 1 1 calc R U . . .
C34 C 1.4703(2) 0.9698(2) 0.15032(13) 0.0390(8) Uani 1 1 d . . . . .
H34 H 1.533872 0.953794 0.152361 0.047 Uiso 1 1 calc R U . . .
C41 C 0.6925(3) 0.8044(2) -0.03959(13) 0.0382(8) Uani 1 1 d . . . . .
H41 H 0.763830 0.802257 -0.044067 0.046 Uiso 1 1 calc R U . . .
C61 C 1.2280(2) 0.69513(18) 0.02928(12) 0.0294(6) Uani 1 1 d . . . . .
C92 C -0.4294(2) 0.5417(2) 0.39885(12) 0.0333(7) Uani 1 1 d . . . . .
H92 H -0.501310 0.543068 0.402278 0.040 Uiso 1 1 calc R U . . .
C62 C 1.2846(2) 0.64947(18) 0.04566(14) 0.0353(7) Uani 1 1 d . . . . .
H62 H 1.308458 0.612697 0.020337 0.042 Uiso 1 1 calc R U . . .
C94 C -0.3070(2) 0.47085(19) 0.36383(13) 0.0336(7) Uani 1 1 d . . . . .
H94 H -0.294988 0.423444 0.343474 0.040 Uiso 1 1 calc R U . . .
C64 C 1.2709(3) 0.70884(19) 0.13393(14) 0.0377(8) Uani 1 1 d . . . . .
H64 H 1.284055 0.712356 0.169755 0.045 Uiso 1 1 calc R U . . .
C144 C 0.4949(2) 0.88049(19) 0.44987(13) 0.0327(7) Uani 1 1 d . . . . .
H144 H 0.521893 0.934318 0.471322 0.039 Uiso 1 1 calc R U . . .
C44 C 0.4863(3) 0.8120(2) -0.02714(15) 0.0447(9) Uani 1 1 d . . . . .
H44 H 0.415572 0.815440 -0.022681 0.054 Uiso 1 1 calc R U . . .
C73 C 0.6626(3) 0.5223(2) 0.08838(17) 0.0472(9) Uani 1 1 d . . . . .
C53 C 0.6174(3) 0.8639(2) 0.21510(13) 0.0393(8) Uani 1 1 d . . . . .
H53 H 0.591239 0.872905 0.247693 0.047 Uiso 1 1 calc R U . . .
C52 C 0.5726(3) 0.7927(2) 0.17675(14) 0.0455(9) Uani 1 1 d . . . . .
H52 H 0.514792 0.753031 0.182755 0.055 Uiso 1 1 calc R U . . .
C42 C 0.6232(3) 0.8026(2) -0.08128(14) 0.0480(9) Uani 1 1 d . . . . .
H42 H 0.646673 0.799138 -0.114293 0.058 Uiso 1 1 calc R U . . .
C32 C 1.3695(3) 1.0587(2) 0.18584(12) 0.0387(8) Uani 1 1 d . . . . .
H32 H 1.364864 1.104386 0.211772 0.046 Uiso 1 1 calc R U . . .
C66 C 1.1986(3) 0.68055(19) -0.02802(12) 0.0341(7) Uani 1 1 d . . . . .
H66A H 1.121580 0.675354 -0.035879 0.051 Uiso 1 1 calc R U . . .
H66B H 1.212432 0.631464 -0.047651 0.051 Uiso 1 1 calc R U . . .
H66C H 1.242419 0.725277 -0.038067 0.051 Uiso 1 1 calc R U . . .
C72 C 0.6354(3) 0.5306(2) 0.04090(15) 0.0401(8) Uani 1 1 d . . . . .
H72 H 0.586085 0.486533 0.014809 0.048 Uiso 1 1 calc R U . . .
C78 C 0.8518(3) 0.7295(2) 0.16152(13) 0.0470(9) Uani 1 1 d . . . . .
H78A H 0.906713 0.762181 0.146825 0.070 Uiso 1 1 calc R U . . .
H78B H 0.887495 0.708869 0.185351 0.070 Uiso 1 1 calc R U . . .
H78C H 0.809844 0.761901 0.180733 0.070 Uiso 1 1 calc R U . . .
C43 C 0.5194(3) 0.8060(2) -0.07496(15) 0.0478(10) Uani 1 1 d . . . . .
H43 H 0.471189 0.804163 -0.103705 0.057 Uiso 1 1 calc R U . . .
C147 C 0.6387(3) 0.9115(2) 0.39300(16) 0.0491(10) Uani 1 1 d . . . . .
H14D H 0.611814 0.930582 0.365683 0.074 Uiso 1 1 calc R U . . .
H14E H 0.690729 0.883516 0.380149 0.074 Uiso 1 1 calc R U . . .
H14F H 0.674401 0.956888 0.424007 0.074 Uiso 1 1 calc R U . . .
C63 C 1.3071(3) 0.65637(19) 0.09810(15) 0.0407(8) Uani 1 1 d . . . . .
C51 C 0.6106(3) 0.7781(2) 0.12947(14) 0.0407(8) Uani 1 1 d . . . . .
H51 H 0.579286 0.728672 0.102962 0.049 Uiso 1 1 calc R U . . .
C146 C 0.3714(3) 0.6406(2) 0.34980(13) 0.0368(7) Uani 1 1 d . . . . .
H14G H 0.408503 0.636106 0.319043 0.055 Uiso 1 1 calc R U . . .
H14H H 0.293500 0.628653 0.338852 0.055 Uiso 1 1 calc R U . . .
H14I H 0.383426 0.602790 0.367348 0.055 Uiso 1 1 calc R U . . .
C153 C 0.1710(4) 0.8524(4) 0.3169(2) 0.0768(16) Uani 1 1 d . . . . .
H153 H 0.116601 0.875980 0.328342 0.092 Uiso 1 1 calc R U . . .
C77 C 0.6188(3) 0.4440(2) 0.0999(2) 0.0627(12) Uani 1 1 d . . . . .
H77A H 0.673406 0.437907 0.124032 0.094 Uiso 1 1 calc R U . . .
H77B H 0.601771 0.399879 0.067251 0.094 Uiso 1 1 calc R U . . .
H77C H 0.552880 0.443659 0.115803 0.094 Uiso 1 1 calc R U . . .
C155 C 0.2221(4) 0.7345(4) 0.27969(18) 0.0717(14) Uani 1 1 d . . . . .
H155 H 0.205238 0.678299 0.266786 0.086 Uiso 1 1 calc R U . . .
C67 C 1.3643(3) 0.6023(2) 0.11440(17) 0.0573(12) Uani 1 1 d . . . . .
H67A H 1.318829 0.546846 0.099789 0.086 Uiso 1 1 calc R U . . .
H67B H 1.376858 0.616684 0.152620 0.086 Uiso 1 1 calc R U . . .
H67C H 1.433856 0.608613 0.101267 0.086 Uiso 1 1 calc R U . . .
C150 C 0.3255(4) 0.7850(3) 0.28214(16) 0.0593(12) Uani 1 1 d . . . . .
C151 C 0.3497(4) 0.8646(3) 0.30060(19) 0.0658(13) Uani 1 1 d . . . . .
C152 C 0.2739(5) 0.8994(4) 0.3201(2) 0.0855(17) Uani 1 1 d . . . . .
H152 H 0.292750 0.955386 0.335668 0.103 Uiso 1 1 calc R U . . .
C154 C 0.1451(4) 0.7714(4) 0.2973(2) 0.0808(17) Uani 1 1 d . . . . .
H154 H 0.072861 0.739647 0.295654 0.097 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
As2 Cl2 2.2234(8) . ?
As2 N3 2.104(2) . ?
As2 N4 2.172(2) . ?
As2 C80 1.963(3) . ?
As1 Cl1 2.2231(8) . ?
As1 N1 2.114(2) . ?
As1 N2 2.133(2) . ?
As1 C10 1.967(3) . ?
As3 Cl3 2.2322(7) . ?
As3 Cl4 2.2296(8) . ?
As3 O1 1.772(2) . ?
As5 Cl8 2.2191(8) . ?
As5 Cl7 2.2300(8) . ?
As5 O2 1.773(2) . ?
As4 Cl5 2.2460(9) . ?
As4 Cl6 2.2246(9) . ?
As4 O1 1.778(2) . ?
As6 Cl10 2.2550(9) . ?
As6 Cl9 2.2078(10) . ?
As6 O2 1.768(2) . ?
P4 N4 1.600(2) . ?
P4 C85 1.790(3) . ?
P4 C110 1.811(3) . ?
P4 C120 1.793(3) . ?
P1 N1 1.606(2) . ?
P1 C11 1.800(3) . ?
P1 C20 1.796(3) . ?
P1 C30 1.793(3) . ?
P3 N3 1.603(2) . ?
P3 C81 1.790(3) . ?
P3 C90 1.810(3) . ?
P3 C100 1.791(3) . ?
P2 N2 1.598(3) . ?
P2 C15 1.792(3) . ?
P2 C40 1.805(3) . ?
P2 C50 1.792(3) . ?
N3 C130 1.441(3) . ?
N4 C140 1.449(3) . ?
N1 C60 1.442(3) . ?
N2 C70 1.430(4) . ?
C84 H84 0.9500 . ?
C84 C85 1.392(4) . ?
C84 C83 1.384(4) . ?
F1 C150 1.362(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.392(4) . ?
C13 C14 1.380(4) . ?
C85 C80 1.411(3) . ?
C83 H83 0.9500 . ?
C83 C82 1.388(4) . ?
C11 C12 1.395(4) . ?
C11 C10 1.390(4) . ?
C12 H12 0.9500 . ?
C82 H82 0.9500 . ?
C82 C81 1.396(4) . ?
C20 C25 1.399(4) . ?
C20 C21 1.403(4) . ?
C121 H121 0.9500 . ?
C121 C120 1.395(4) . ?
C121 C122 1.381(4) . ?
C110 C115 1.399(4) . ?
C110 C111 1.398(4) . ?
C10 C15 1.401(4) . ?
C80 C81 1.397(3) . ?
C120 C125 1.403(4) . ?
C15 C14 1.400(4) . ?
C115 H115 0.9500 . ?
C115 C114 1.395(4) . ?
C101 H101 0.9500 . ?
C101 C100 1.401(4) . ?
C101 C102 1.394(4) . ?
C30 C31 1.387(4) . ?
C30 C35 1.399(4) . ?
C14 H14 0.9500 . ?
C133 C132 1.371(4) . ?
C133 C134 1.384(4) . ?
C133 C137 1.513(4) . ?
C111 H111 0.9500 . ?
C111 C112 1.385(4) . ?
C90 C91 1.389(4) . ?
C90 C95 1.391(4) . ?
C145 C148 1.499(4) . ?
C145 C140 1.394(4) . ?
C145 C144 1.395(4) . ?
C114 H114 0.9500 . ?
C114 C113 1.383(4) . ?
C40 C45 1.389(4) . ?
C40 C41 1.391(4) . ?
C100 C105 1.400(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C65 C68 1.500(4) . ?
C65 C60 1.404(4) . ?
C65 C64 1.396(4) . ?
C125 H125 0.9500 . ?
C125 C124 1.384(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.387(4) . ?
C112 H112 0.9500 . ?
C112 C113 1.391(4) . ?
C91 H91 0.9500 . ?
C91 C92 1.393(4) . ?
C135 C134 1.399(4) . ?
C135 C138 1.499(4) . ?
C135 C130 1.408(4) . ?
C132 H132 0.9500 . ?
C132 C131 1.390(4) . ?
C148 H14A 0.9800 . ?
C148 H14B 0.9800 . ?
C148 H14C 0.9800 . ?
F2 C151 1.328(5) . ?
C105 H105 0.9500 . ?
C105 C104 1.384(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.372(5) . ?
C123 C122 1.391(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.386(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(4) . ?
C142 H142 0.9500 . ?
C142 C141 1.384(4) . ?
C142 C143 1.378(5) . ?
C141 C140 1.409(4) . ?
C141 C146 1.507(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.389(4) . ?
C131 C130 1.409(4) . ?
C131 C136 1.509(4) . ?
C134 H134 0.9500 . ?
C138 H13A 0.9800 . ?
C138 H13B 0.9800 . ?
C138 H13C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C54 1.387(4) . ?
C55 C50 1.388(4) . ?
C113 H113 0.9500 . ?
C124 H124 0.9500 . ?
C102 H102 0.9500 . ?
C102 C103 1.379(4) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C60 C61 1.405(4) . ?
C122 H122 0.9500 . ?
C136 H13D 0.9800 . ?
C136 H13E 0.9800 . ?
C136 H13F 0.9800 . ?
C103 H103 0.9500 . ?
C103 C104 1.387(4) . ?
C75 C70 1.395(4) . ?
C75 C74 1.393(5) . ?
C75 C78 1.515(5) . ?
C23 H23 0.9500 . ?
C95 H95 0.9500 . ?
C95 C94 1.390(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.381(5) . ?
C70 C71 1.413(4) . ?
C93 H93 0.9500 . ?
C93 C92 1.373(5) . ?
C93 C94 1.389(4) . ?
C137 H13G 0.9800 . ?
C137 H13H 0.9800 . ?
C137 H13I 0.9800 . ?
C104 H104 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 C71 1.513(5) . ?
C54 H54 0.9500 . ?
C54 C53 1.373(5) . ?
C143 C144 1.384(5) . ?
C143 C147 1.515(4) . ?
C71 C72 1.398(5) . ?
C74 H74 0.9500 . ?
C74 C73 1.395(5) . ?
C50 C51 1.407(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(5) . ?
C33 C32 1.385(5) . ?
C34 H34 0.9500 . ?
C41 H41 0.9500 . ?
C41 C42 1.380(4) . ?
C61 C62 1.391(4) . ?
C61 C66 1.496(4) . ?
C92 H92 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.387(5) . ?
C94 H94 0.9500 . ?
C64 H64 0.9500 . ?
C64 C63 1.367(5) . ?
C144 H144 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.369(5) . ?
C73 C72 1.365(5) . ?
C73 C77 1.521(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.369(5) . ?
C52 H52 0.9500 . ?
C52 C51 1.379(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.383(5) . ?
C32 H32 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C72 H72 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C43 H43 0.9500 . ?
C147 H14D 0.9800 . ?
C147 H14E 0.9800 . ?
C147 H14F 0.9800 . ?
C63 C67 1.525(4) . ?
C51 H51 0.9500 . ?
C146 H14G 0.9800 . ?
C146 H14H 0.9800 . ?
C146 H14I 0.9800 . ?
C153 H153 0.9500 . ?
C153 C152 1.360(7) . ?
C153 C154 1.369(7) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C155 H155 0.9500 . ?
C155 C150 1.394(6) . ?
C155 C154 1.389(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C150 C151 1.345(7) . ?
C151 C152 1.370(6) . ?
C152 H152 0.9500 . ?
C154 H154 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
N3 As2 Cl2 91.07(7) . . ?
N3 As2 N4 167.30(8) . . ?
N4 As2 Cl2 92.76(7) . . ?
C80 As2 Cl2 95.78(8) . . ?
C80 As2 N3 83.82(9) . . ?
C80 As2 N4 83.75(9) . . ?
N1 As1 Cl1 93.25(7) . . ?
N1 As1 N2 167.82(9) . . ?
N2 As1 Cl1 90.88(7) . . ?
C10 As1 Cl1 94.89(8) . . ?
C10 As1 N1 84.31(10) . . ?
C10 As1 N2 83.92(10) . . ?
Cl4 As3 Cl3 94.35(3) . . ?
O1 As3 Cl3 93.23(7) . . ?
O1 As3 Cl4 95.27(7) . . ?
Cl8 As5 Cl7 94.67(3) . . ?
O2 As5 Cl8 93.04(7) . . ?
O2 As5 Cl7 94.93(8) . . ?
Cl6 As4 Cl5 96.13(4) . . ?
O1 As4 Cl5 93.33(7) . . ?
O1 As4 Cl6 94.52(7) . . ?
Cl9 As6 Cl10 95.40(4) . . ?
O2 As6 Cl10 91.42(7) . . ?
O2 As6 Cl9 96.37(8) . . ?
N4 P4 C85 101.88(12) . . ?
N4 P4 C110 115.45(13) . . ?
N4 P4 C120 115.99(12) . . ?
C85 P4 C110 106.87(12) . . ?
C85 P4 C120 110.82(13) . . ?
C120 P4 C110 105.52(12) . . ?
N1 P1 C11 101.16(12) . . ?
N1 P1 C20 114.24(13) . . ?
N1 P1 C30 116.00(13) . . ?
C20 P1 C11 108.49(12) . . ?
C30 P1 C11 111.33(13) . . ?
C30 P1 C20 105.52(13) . . ?
N3 P3 C81 100.54(12) . . ?
N3 P3 C90 117.84(12) . . ?
N3 P3 C100 111.76(13) . . ?
C81 P3 C90 106.29(12) . . ?
C81 P3 C100 112.33(12) . . ?
C100 P3 C90 107.85(13) . . ?
N2 P2 C15 100.85(13) . . ?
N2 P2 C40 118.04(14) . . ?
N2 P2 C50 112.36(14) . . ?
C15 P2 C40 105.95(13) . . ?
C50 P2 C15 112.06(14) . . ?
C50 P2 C40 107.32(14) . . ?
As3 O1 As4 120.68(11) . . ?
P3 N3 As2 118.52(12) . . ?
C130 N3 As2 116.56(16) . . ?
C130 N3 P3 122.43(17) . . ?
As6 O2 As5 121.48(12) . . ?
P4 N4 As2 116.61(11) . . ?
C140 N4 As2 115.46(16) . . ?
C140 N4 P4 125.10(18) . . ?
P1 N1 As1 117.48(12) . . ?
C60 N1 As1 113.74(17) . . ?
C60 N1 P1 125.13(18) . . ?
P2 N2 As1 117.91(13) . . ?
C70 N2 As1 112.92(18) . . ?
C70 N2 P2 126.96(19) . . ?
C85 C84 H84 120.1 . . ?
C83 C84 H84 120.1 . . ?
C83 C84 C85 119.9(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C14 C13 C12 120.6(3) . . ?
C84 C85 P4 122.75(19) . . ?
C84 C85 C80 120.8(2) . . ?
C80 C85 P4 116.41(19) . . ?
C84 C83 H83 119.8 . . ?
C84 C83 C82 120.4(3) . . ?
C82 C83 H83 119.8 . . ?
C12 C11 P1 122.4(2) . . ?
C10 C11 P1 116.1(2) . . ?
C10 C11 C12 121.5(2) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C83 C82 H82 120.1 . . ?
C83 C82 C81 119.7(2) . . ?
C81 C82 H82 120.1 . . ?
C25 C20 P1 123.1(2) . . ?
C25 C20 C21 119.1(3) . . ?
C21 C20 P1 117.9(2) . . ?
C120 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
C122 C121 C120 120.0(3) . . ?
C115 C110 P4 123.0(2) . . ?
C111 C110 P4 117.4(2) . . ?
C111 C110 C115 119.6(2) . . ?
C11 C10 As1 120.81(19) . . ?
C11 C10 C15 118.7(3) . . ?
C15 C10 As1 120.4(2) . . ?
C85 C80 As2 121.10(18) . . ?
C81 C80 As2 120.89(19) . . ?
C81 C80 C85 118.0(2) . . ?
C82 C81 P3 122.71(19) . . ?
C82 C81 C80 121.1(2) . . ?
C80 C81 P3 116.19(19) . . ?
C121 C120 P4 123.7(2) . . ?
C121 C120 C125 119.6(3) . . ?
C125 C120 P4 116.7(2) . . ?
C10 C15 P2 116.8(2) . . ?
C14 C15 P2 123.1(2) . . ?
C14 C15 C10 120.1(3) . . ?
C110 C115 H115 120.3 . . ?
C114 C115 C110 119.5(3) . . ?
C114 C115 H115 120.3 . . ?
C100 C101 H101 120.4 . . ?
C102 C101 H101 120.4 . . ?
C102 C101 C100 119.3(3) . . ?
C31 C30 P1 123.3(2) . . ?
C31 C30 C35 120.0(3) . . ?
C35 C30 P1 116.7(2) . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C132 C133 C134 118.5(3) . . ?
C132 C133 C137 121.4(3) . . ?
C134 C133 C137 120.1(3) . . ?
C110 C111 H111 119.8 . . ?
C112 C111 C110 120.3(3) . . ?
C112 C111 H111 119.8 . . ?
C91 C90 P3 122.5(2) . . ?
C91 C90 C95 119.6(3) . . ?
C95 C90 P3 117.8(2) . . ?
C140 C145 C148 122.5(2) . . ?
C140 C145 C144 118.8(3) . . ?
C144 C145 C148 118.8(3) . . ?
C115 C114 H114 119.8 . . ?
C113 C114 C115 120.5(3) . . ?
C113 C114 H114 119.8 . . ?
C45 C40 P2 122.9(3) . . ?
C45 C40 C41 118.6(3) . . ?
C41 C40 P2 118.5(2) . . ?
C101 C100 P3 120.1(2) . . ?
C105 C100 P3 119.7(2) . . ?
C105 C100 C101 119.7(3) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C20 C21 H21 119.9 . . ?
C22 C21 C20 120.2(3) . . ?
C22 C21 H21 119.9 . . ?
C60 C65 C68 123.3(3) . . ?
C64 C65 C68 118.7(3) . . ?
C64 C65 C60 118.0(3) . . ?
C120 C125 H125 120.2 . . ?
C124 C125 C120 119.6(3) . . ?
C124 C125 H125 120.2 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(3) . . ?
C23 C22 H22 119.8 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0(3) . . ?
C113 C112 H112 120.0 . . ?
C90 C91 H91 120.1 . . ?
C90 C91 C92 119.8(3) . . ?
C92 C91 H91 120.1 . . ?
C134 C135 C138 118.9(3) . . ?
C134 C135 C130 118.4(3) . . ?
C130 C135 C138 122.7(2) . . ?
C133 C132 H132 118.7 . . ?
C133 C132 C131 122.7(3) . . ?
C131 C132 H132 118.7 . . ?
C145 C148 H14A 109.5 . . ?
C145 C148 H14B 109.5 . . ?
C145 C148 H14C 109.5 . . ?
H14A C148 H14B 109.5 . . ?
H14A C148 H14C 109.5 . . ?
H14B C148 H14C 109.5 . . ?
C100 C105 H105 120.1 . . ?
C104 C105 C100 119.9(3) . . ?
C104 C105 H105 120.1 . . ?
C124 C123 H123 119.7 . . ?
C124 C123 C122 120.5(3) . . ?
C122 C123 H123 119.7 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C23 C24 H24 119.7 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.2 . . ?
C141 C142 H142 118.7 . . ?
C143 C142 H142 118.7 . . ?
C143 C142 C141 122.7(3) . . ?
C142 C141 C140 118.7(3) . . ?
C142 C141 C146 119.5(3) . . ?
C140 C141 C146 121.8(3) . . ?
C30 C35 H35 120.1 . . ?
C34 C35 C30 119.7(3) . . ?
C34 C35 H35 120.1 . . ?
C132 C131 C130 118.3(3) . . ?
C132 C131 C136 120.1(3) . . ?
C130 C131 C136 121.6(3) . . ?
C133 C134 C135 121.9(3) . . ?
C133 C134 H134 119.1 . . ?
C135 C134 H134 119.1 . . ?
C135 C138 H13A 109.5 . . ?
C135 C138 H13B 109.5 . . ?
C135 C138 H13C 109.5 . . ?
H13A C138 H13B 109.5 . . ?
H13A C138 H13C 109.5 . . ?
H13B C138 H13C 109.5 . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C50 119.8(3) . . ?
C50 C55 H55 120.1 . . ?
C114 C113 C112 120.1(3) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C125 C124 H124 119.8 . . ?
C123 C124 C125 120.4(3) . . ?
C123 C124 H124 119.8 . . ?
C135 C130 N3 119.6(2) . . ?
C135 C130 C131 120.2(2) . . ?
C131 C130 N3 120.2(3) . . ?
C101 C102 H102 119.7 . . ?
C103 C102 C101 120.7(3) . . ?
C103 C102 H102 119.7 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C65 C60 N1 119.6(3) . . ?
C65 C60 C61 120.1(3) . . ?
C61 C60 N1 120.1(3) . . ?
C145 C140 N4 119.7(3) . . ?
C145 C140 C141 119.9(3) . . ?
C141 C140 N4 120.3(3) . . ?
C121 C122 C123 119.8(3) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 H122 120.1 . . ?
C131 C136 H13D 109.5 . . ?
C131 C136 H13E 109.5 . . ?
C131 C136 H13F 109.5 . . ?
H13D C136 H13E 109.5 . . ?
H13D C136 H13F 109.5 . . ?
H13E C136 H13F 109.5 . . ?
C102 C103 H103 120.0 . . ?
C102 C103 C104 120.0(3) . . ?
C104 C103 H103 120.0 . . ?
C70 C75 C78 122.4(3) . . ?
C74 C75 C70 118.6(3) . . ?
C74 C75 C78 119.0(3) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C90 C95 H95 119.9 . . ?
C94 C95 C90 120.3(3) . . ?
C94 C95 H95 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C75 C70 N2 120.2(3) . . ?
C75 C70 C71 120.2(3) . . ?
C71 C70 N2 119.5(3) . . ?
C92 C93 H93 119.9 . . ?
C92 C93 C94 120.3(3) . . ?
C94 C93 H93 119.9 . . ?
C133 C137 H13G 109.5 . . ?
C133 C137 H13H 109.5 . . ?
C133 C137 H13I 109.5 . . ?
H13G C137 H13H 109.5 . . ?
H13G C137 H13I 109.5 . . ?
H13H C137 H13I 109.5 . . ?
C105 C104 C103 120.4(3) . . ?
C105 C104 H104 119.8 . . ?
C103 C104 H104 119.8 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.2(3) . . ?
C53 C54 H54 119.9 . . ?
C142 C143 C144 117.7(3) . . ?
C142 C143 C147 120.5(3) . . ?
C144 C143 C147 121.9(3) . . ?
C70 C71 C76 120.5(3) . . ?
C72 C71 C70 118.4(3) . . ?
C72 C71 C76 121.1(3) . . ?
C75 C74 H74 118.9 . . ?
C75 C74 C73 122.2(4) . . ?
C73 C74 H74 118.9 . . ?
C55 C50 P2 121.7(2) . . ?
C55 C50 C51 119.4(3) . . ?
C51 C50 P2 118.6(2) . . ?
C34 C33 H33 119.7 . . ?
C34 C33 C32 120.6(3) . . ?
C32 C33 H33 119.7 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 C35 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C40 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C42 C41 H41 119.7 . . ?
C60 C61 C66 121.9(3) . . ?
C62 C61 C60 119.0(3) . . ?
C62 C61 C66 119.1(3) . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.3(3) . . ?
C93 C92 H92 119.8 . . ?
C61 C62 H62 119.2 . . ?
C63 C62 C61 121.6(3) . . ?
C63 C62 H62 119.2 . . ?
C95 C94 H94 120.2 . . ?
C93 C94 C95 119.6(3) . . ?
C93 C94 H94 120.2 . . ?
C65 C64 H64 118.6 . . ?
C63 C64 C65 122.8(3) . . ?
C63 C64 H64 118.6 . . ?
C145 C144 H144 118.9 . . ?
C143 C144 C145 122.3(3) . . ?
C143 C144 H144 118.9 . . ?
C45 C44 H44 119.7 . . ?
C43 C44 C45 120.7(3) . . ?
C43 C44 H44 119.7 . . ?
C74 C73 C77 120.2(4) . . ?
C72 C73 C74 118.1(3) . . ?
C72 C73 C77 121.7(4) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 C54 120.6(3) . . ?
C52 C53 H53 119.7 . . ?
C53 C52 H52 119.8 . . ?
C53 C52 C51 120.5(3) . . ?
C51 C52 H52 119.8 . . ?
C41 C42 H42 120.0 . . ?
C41 C42 C43 120.0(4) . . ?
C43 C42 H42 120.0 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
C61 C66 H66A 109.5 . . ?
C61 C66 H66B 109.5 . . ?
C61 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C71 C72 H72 118.8 . . ?
C73 C72 C71 122.5(3) . . ?
C73 C72 H72 118.8 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C143 C147 H14D 109.5 . . ?
C143 C147 H14E 109.5 . . ?
C143 C147 H14F 109.5 . . ?
H14D C147 H14E 109.5 . . ?
H14D C147 H14F 109.5 . . ?
H14E C147 H14F 109.5 . . ?
C62 C63 C67 120.1(3) . . ?
C64 C63 C62 118.4(3) . . ?
C64 C63 C67 121.4(3) . . ?
C50 C51 H51 120.2 . . ?
C52 C51 C50 119.5(3) . . ?
C52 C51 H51 120.2 . . ?
C141 C146 H14G 109.5 . . ?
C141 C146 H14H 109.5 . . ?
C141 C146 H14I 109.5 . . ?
H14G C146 H14H 109.5 . . ?
H14G C146 H14I 109.5 . . ?
H14H C146 H14I 109.5 . . ?
C152 C153 H153 119.6 . . ?
C152 C153 C154 120.8(5) . . ?
C154 C153 H153 119.6 . . ?
C73 C77 H77A 109.5 . . ?
C73 C77 H77B 109.5 . . ?
C73 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C150 C155 H155 122.0 . . ?
C154 C155 H155 122.0 . . ?
C154 C155 C150 116.0(5) . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F1 C150 C155 118.6(5) . . ?
C151 C150 F1 119.2(4) . . ?
C151 C150 C155 122.1(4) . . ?
F2 C151 C150 119.0(4) . . ?
F2 C151 C152 119.9(5) . . ?
C150 C151 C152 120.9(5) . . ?
C153 C152 C151 118.7(6) . . ?
C153 C152 H152 120.7 . . ?
C151 C152 H152 120.7 . . ?
C153 C154 C155 121.4(5) . . ?
C153 C154 H154 119.3 . . ?
C155 C154 H154 119.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
As2 N3 C130 C135 -69.9(3) . . . . ?
As2 N3 C130 C131 110.4(2) . . . . ?
As2 N4 C140 C145 73.3(3) . . . . ?
As2 N4 C140 C141 -102.5(3) . . . . ?
As2 C80 C81 P3 0.1(3) . . . . ?
As2 C80 C81 C82 179.9(2) . . . . ?
As1 N1 C60 C65 -76.4(3) . . . . ?
As1 N1 C60 C61 99.4(3) . . . . ?
As1 N2 C70 C75 69.0(3) . . . . ?
As1 N2 C70 C71 -106.5(3) . . . . ?
As1 C10 C15 P2 1.3(3) . . . . ?
As1 C10 C15 C14 -177.6(2) . . . . ?
Cl3 As3 O1 As4 -147.21(12) . . . . ?
P4 N4 C140 C145 -86.9(3) . . . . ?
P4 N4 C140 C141 97.2(3) . . . . ?
P4 C85 C80 As2 0.6(3) . . . . ?
P4 C85 C80 C81 179.6(2) . . . . ?
P4 C110 C115 C114 -179.3(2) . . . . ?
P4 C110 C111 C112 179.8(2) . . . . ?
P4 C120 C125 C124 -179.6(2) . . . . ?
P1 N1 C60 C65 81.4(3) . . . . ?
P1 N1 C60 C61 -102.8(3) . . . . ?
P1 C11 C12 C13 -178.5(2) . . . . ?
P1 C11 C10 As1 -3.0(3) . . . . ?
P1 C11 C10 C15 179.3(2) . . . . ?
P1 C20 C25 C24 177.9(2) . . . . ?
P1 C20 C21 C22 -178.7(2) . . . . ?
P1 C30 C31 C32 -179.7(2) . . . . ?
P1 C30 C35 C34 -178.9(2) . . . . ?
Cl8 As5 O2 As6 -151.72(14) . . . . ?
Cl4 As3 O1 As4 118.12(12) . . . . ?
P3 N3 C130 C135 91.9(3) . . . . ?
P3 N3 C130 C131 -87.8(3) . . . . ?
P3 C90 C91 C92 -178.0(2) . . . . ?
P3 C90 C95 C94 177.5(2) . . . . ?
P3 C100 C105 C104 -171.0(2) . . . . ?
P2 N2 C70 C75 -93.6(3) . . . . ?
P2 N2 C70 C71 90.9(3) . . . . ?
P2 C15 C14 C13 -179.8(2) . . . . ?
P2 C40 C45 C44 178.3(3) . . . . ?
P2 C40 C41 C42 -179.0(3) . . . . ?
P2 C50 C51 C52 173.0(3) . . . . ?
Cl7 As5 O2 As6 113.32(14) . . . . ?
Cl5 As4 O1 As3 149.32(12) . . . . ?
Cl10 As6 O2 As5 156.14(14) . . . . ?
Cl6 As4 O1 As3 -114.26(12) . . . . ?
Cl9 As6 O2 As5 -108.26(14) . . . . ?
N3 P3 C81 C82 179.0(2) . . . . ?
N3 P3 C81 C80 -1.1(2) . . . . ?
N3 P3 C90 C91 -121.1(2) . . . . ?
N3 P3 C90 C95 61.1(3) . . . . ?
N3 P3 C100 C101 -110.2(2) . . . . ?
N3 P3 C100 C105 62.1(3) . . . . ?
N4 P4 C85 C84 -176.5(2) . . . . ?
N4 P4 C85 C80 2.9(2) . . . . ?
N4 P4 C110 C115 143.0(2) . . . . ?
N4 P4 C110 C111 -38.5(2) . . . . ?
N4 P4 C120 C121 114.1(2) . . . . ?
N4 P4 C120 C125 -65.1(2) . . . . ?
N1 P1 C11 C12 179.3(2) . . . . ?
N1 P1 C11 C10 0.0(2) . . . . ?
N1 P1 C20 C25 -142.4(2) . . . . ?
N1 P1 C20 C21 36.9(2) . . . . ?
N1 P1 C30 C31 -117.3(2) . . . . ?
N1 P1 C30 C35 61.1(3) . . . . ?
N1 C60 C61 C62 -179.2(3) . . . . ?
N1 C60 C61 C66 -2.1(4) . . . . ?
N2 P2 C15 C10 0.3(2) . . . . ?
N2 P2 C15 C14 179.2(2) . . . . ?
N2 P2 C40 C45 119.5(3) . . . . ?
N2 P2 C40 C41 -62.3(3) . . . . ?
N2 P2 C50 C55 116.6(3) . . . . ?
N2 P2 C50 C51 -57.2(3) . . . . ?
N2 C70 C71 C76 -4.1(4) . . . . ?
N2 C70 C71 C72 175.4(3) . . . . ?
C84 C85 C80 As2 -180.0(2) . . . . ?
C84 C85 C80 C81 -0.9(4) . . . . ?
C84 C83 C82 C81 -2.3(4) . . . . ?
F1 C150 C151 F2 -4.0(7) . . . . ?
F1 C150 C151 C152 -179.3(4) . . . . ?
C85 P4 N4 As2 -4.92(16) . . . . ?
C85 P4 N4 C140 155.1(2) . . . . ?
C85 P4 C110 C115 -104.5(2) . . . . ?
C85 P4 C110 C111 74.0(2) . . . . ?
C85 P4 C120 C121 -1.4(3) . . . . ?
C85 P4 C120 C125 179.4(2) . . . . ?
C85 C84 C83 C82 2.3(4) . . . . ?
C85 C80 C81 P3 -178.98(19) . . . . ?
C85 C80 C81 C82 0.9(4) . . . . ?
C83 C84 C85 P4 178.8(2) . . . . ?
C83 C84 C85 C80 -0.7(4) . . . . ?
C83 C82 C81 P3 -179.5(2) . . . . ?
C83 C82 C81 C80 0.7(4) . . . . ?
C11 P1 N1 As1 2.73(16) . . . . ?
C11 P1 N1 C60 -154.3(2) . . . . ?
C11 P1 C20 C25 105.6(2) . . . . ?
C11 P1 C20 C21 -75.1(2) . . . . ?
C11 P1 C30 C31 -2.3(3) . . . . ?
C11 P1 C30 C35 176.0(2) . . . . ?
C11 C10 C15 P2 179.00(19) . . . . ?
C11 C10 C15 C14 0.1(4) . . . . ?
C12 C13 C14 C15 1.8(4) . . . . ?
C12 C11 C10 As1 177.7(2) . . . . ?
C12 C11 C10 C15 0.0(4) . . . . ?
C20 P1 N1 As1 -113.59(14) . . . . ?
C20 P1 N1 C60 89.4(2) . . . . ?
C20 P1 C11 C12 -60.2(3) . . . . ?
C20 P1 C11 C10 120.4(2) . . . . ?
C20 P1 C30 C31 115.2(2) . . . . ?
C20 P1 C30 C35 -66.5(2) . . . . ?
C20 C25 C24 C23 0.7(4) . . . . ?
C20 C21 C22 C23 1.0(4) . . . . ?
C121 C120 C125 C124 1.1(4) . . . . ?
C110 P4 N4 As2 110.45(14) . . . . ?
C110 P4 N4 C140 -89.5(3) . . . . ?
C110 P4 C85 C84 62.0(3) . . . . ?
C110 P4 C85 C80 -118.6(2) . . . . ?
C110 P4 C120 C121 -116.7(2) . . . . ?
C110 P4 C120 C125 64.1(2) . . . . ?
C110 C115 C114 C113 -0.9(4) . . . . ?
C110 C111 C112 C113 -0.4(4) . . . . ?
C10 C11 C12 C13 0.8(4) . . . . ?
C10 C15 C14 C13 -1.0(4) . . . . ?
C81 P3 N3 As2 1.70(16) . . . . ?
C81 P3 N3 C130 -159.8(2) . . . . ?
C81 P3 C90 C91 127.2(2) . . . . ?
C81 P3 C90 C95 -50.6(2) . . . . ?
C81 P3 C100 C101 2.0(3) . . . . ?
C81 P3 C100 C105 174.2(2) . . . . ?
C120 P4 N4 As2 -125.36(14) . . . . ?
C120 P4 N4 C140 34.6(3) . . . . ?
C120 P4 C85 C84 -52.5(3) . . . . ?
C120 P4 C85 C80 126.9(2) . . . . ?
C120 P4 C110 C115 13.5(3) . . . . ?
C120 P4 C110 C111 -168.0(2) . . . . ?
C120 C121 C122 C123 1.1(4) . . . . ?
C120 C125 C124 C123 0.7(4) . . . . ?
C15 P2 N2 As1 -1.68(17) . . . . ?
C15 P2 N2 C70 160.2(3) . . . . ?
C15 P2 C40 C45 -128.5(3) . . . . ?
C15 P2 C40 C41 49.7(3) . . . . ?
C15 P2 C50 C55 3.8(3) . . . . ?
C15 P2 C50 C51 -169.9(3) . . . . ?
C115 C110 C111 C112 -1.6(4) . . . . ?
C115 C114 C113 C112 -1.1(4) . . . . ?
C101 C100 C105 C104 1.2(4) . . . . ?
C101 C102 C103 C104 1.1(5) . . . . ?
C30 P1 N1 As1 123.32(14) . . . . ?
C30 P1 N1 C60 -33.7(3) . . . . ?
C30 P1 C11 C12 55.5(3) . . . . ?
C30 P1 C11 C10 -123.9(2) . . . . ?
C30 P1 C20 C25 -13.8(3) . . . . ?
C30 P1 C20 C21 165.5(2) . . . . ?
C30 C31 C32 C33 -1.9(5) . . . . ?
C30 C35 C34 C33 -1.0(5) . . . . ?
C14 C13 C12 C11 -1.7(4) . . . . ?
C133 C132 C131 C130 -0.4(4) . . . . ?
C133 C132 C131 C136 179.4(3) . . . . ?
C111 C110 C115 C114 2.2(4) . . . . ?
C111 C112 C113 C114 1.8(4) . . . . ?
C90 P3 N3 As2 -113.19(15) . . . . ?
C90 P3 N3 C130 85.3(2) . . . . ?
C90 P3 C81 C82 -57.7(3) . . . . ?
C90 P3 C81 C80 122.2(2) . . . . ?
C90 P3 C100 C101 118.8(2) . . . . ?
C90 P3 C100 C105 -69.0(2) . . . . ?
C90 C91 C92 C93 0.3(5) . . . . ?
C90 C95 C94 C93 0.8(5) . . . . ?
C40 P2 N2 As1 113.11(16) . . . . ?
C40 P2 N2 C70 -85.1(3) . . . . ?
C40 P2 C15 C10 -123.2(2) . . . . ?
C40 P2 C15 C14 55.7(3) . . . . ?
C40 P2 C50 C55 -112.1(3) . . . . ?
C40 P2 C50 C51 74.2(3) . . . . ?
C40 C45 C44 C43 0.9(6) . . . . ?
C40 C41 C42 C43 0.3(6) . . . . ?
C100 P3 N3 As2 121.07(14) . . . . ?
C100 P3 N3 C130 -40.4(3) . . . . ?
C100 P3 C81 C82 60.1(3) . . . . ?
C100 P3 C81 C80 -120.1(2) . . . . ?
C100 P3 C90 C91 6.6(3) . . . . ?
C100 P3 C90 C95 -171.2(2) . . . . ?
C100 C101 C102 C103 -0.1(4) . . . . ?
C100 C105 C104 C103 -0.2(4) . . . . ?
C25 C20 C21 C22 0.6(4) . . . . ?
C25 C24 C23 C22 0.9(4) . . . . ?
C21 C20 C25 C24 -1.5(4) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C65 C60 C61 C62 -3.4(4) . . . . ?
C65 C60 C61 C66 173.6(3) . . . . ?
C65 C64 C63 C62 -2.1(5) . . . . ?
C65 C64 C63 C67 -178.1(3) . . . . ?
C91 C90 C95 C94 -0.4(4) . . . . ?
C132 C133 C134 C135 -0.8(4) . . . . ?
C132 C131 C130 N3 178.7(2) . . . . ?
C132 C131 C130 C135 -1.0(4) . . . . ?
C148 C145 C140 N4 3.7(4) . . . . ?
C148 C145 C140 C141 179.5(3) . . . . ?
C148 C145 C144 C143 179.5(3) . . . . ?
F2 C151 C152 C153 179.7(5) . . . . ?
C31 C30 C35 C34 -0.5(4) . . . . ?
C142 C141 C140 N4 178.2(2) . . . . ?
C142 C141 C140 C145 2.4(4) . . . . ?
C142 C143 C144 C145 -0.3(5) . . . . ?
C141 C142 C143 C144 1.4(5) . . . . ?
C141 C142 C143 C147 -177.4(3) . . . . ?
C35 C30 C31 C32 2.0(4) . . . . ?
C134 C133 C132 C131 1.3(5) . . . . ?
C134 C135 C130 N3 -178.2(2) . . . . ?
C134 C135 C130 C131 1.5(4) . . . . ?
C138 C135 C134 C133 179.5(3) . . . . ?
C138 C135 C130 N3 1.7(4) . . . . ?
C138 C135 C130 C131 -178.5(3) . . . . ?
C55 C54 C53 C52 -1.0(5) . . . . ?
C55 C50 C51 C52 -0.8(5) . . . . ?
C124 C123 C122 C121 0.7(5) . . . . ?
C130 C135 C134 C133 -0.6(4) . . . . ?
C102 C101 C100 P3 171.1(2) . . . . ?
C102 C101 C100 C105 -1.1(4) . . . . ?
C102 C103 C104 C105 -1.0(5) . . . . ?
C68 C65 C60 N1 -1.1(4) . . . . ?
C68 C65 C60 C61 -176.9(3) . . . . ?
C68 C65 C64 C63 179.7(3) . . . . ?
C60 C65 C64 C63 0.6(5) . . . . ?
C60 C61 C62 C63 1.9(5) . . . . ?
C140 C145 C144 C143 0.2(4) . . . . ?
C122 C121 C120 P4 178.8(2) . . . . ?
C122 C121 C120 C125 -2.0(4) . . . . ?
C122 C123 C124 C125 -1.6(5) . . . . ?
C136 C131 C130 N3 -1.1(4) . . . . ?
C136 C131 C130 C135 179.1(3) . . . . ?
C75 C70 C71 C76 -179.6(3) . . . . ?
C75 C70 C71 C72 -0.1(4) . . . . ?
C75 C74 C73 C72 -0.6(6) . . . . ?
C75 C74 C73 C77 179.1(3) . . . . ?
C95 C90 C91 C92 -0.2(4) . . . . ?
C45 C40 C41 C42 -0.7(5) . . . . ?
C45 C44 C43 C42 -1.4(6) . . . . ?
C70 C75 C74 C73 -0.5(5) . . . . ?
C70 C71 C72 C73 -1.1(5) . . . . ?
C137 C133 C132 C131 -178.3(3) . . . . ?
C137 C133 C134 C135 178.8(3) . . . . ?
C76 C71 C72 C73 178.4(3) . . . . ?
C54 C55 C50 P2 -172.9(2) . . . . ?
C54 C55 C50 C51 0.8(5) . . . . ?
C54 C53 C52 C51 0.9(6) . . . . ?
C143 C142 C141 C140 -2.5(4) . . . . ?
C143 C142 C141 C146 175.8(3) . . . . ?
C74 C75 C70 N2 -174.6(3) . . . . ?
C74 C75 C70 C71 0.8(5) . . . . ?
C74 C73 C72 C71 1.4(5) . . . . ?
C50 P2 N2 As1 -121.17(15) . . . . ?
C50 P2 N2 C70 40.7(3) . . . . ?
C50 P2 C15 C10 120.1(2) . . . . ?
C50 P2 C15 C14 -61.1(3) . . . . ?
C50 P2 C40 C45 -8.6(3) . . . . ?
C50 P2 C40 C41 169.5(3) . . . . ?
C50 C55 C54 C53 0.1(5) . . . . ?
C34 C33 C32 C31 0.4(5) . . . . ?
C41 C40 C45 C44 0.1(5) . . . . ?
C41 C42 C43 C44 0.8(6) . . . . ?
C61 C62 C63 C64 0.8(5) . . . . ?
C61 C62 C63 C67 176.8(3) . . . . ?
C92 C93 C94 C95 -0.7(5) . . . . ?
C94 C93 C92 C91 0.2(5) . . . . ?
C64 C65 C60 N1 178.0(3) . . . . ?
C64 C65 C60 C61 2.2(4) . . . . ?
C144 C145 C140 N4 -177.1(2) . . . . ?
C144 C145 C140 C141 -1.3(4) . . . . ?
C53 C52 C51 C50 0.0(6) . . . . ?
C32 C33 C34 C35 1.1(5) . . . . ?
C66 C61 C62 C63 -175.2(3) . . . . ?
C78 C75 C70 N2 5.5(5) . . . . ?
C78 C75 C70 C71 -179.1(3) . . . . ?
C78 C75 C74 C73 179.4(3) . . . . ?
C147 C143 C144 C145 178.5(3) . . . . ?
C146 C141 C140 N4 0.0(4) . . . . ?
C146 C141 C140 C145 -175.8(3) . . . . ?
C77 C73 C72 C71 -178.2(3) . . . . ?
C155 C150 C151 F2 178.3(4) . . . . ?
C155 C150 C151 C152 3.0(7) . . . . ?
C150 C155 C154 C153 -1.5(7) . . . . ?
C150 C151 C152 C153 -5.0(8) . . . . ?
C152 C153 C154 C155 -0.5(8) . . . . ?
C154 C153 C152 C151 3.8(8) . . . . ?
C154 C155 C150 F1 -177.4(4) . . . . ?
C154 C155 C150 C151 0.3(7) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 236 electrons were 
found in a volume of 1076Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[C6H4F2] per Asymmetric Unit 
which account for 232 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.956 0.500 0.000 977.5 234.4 '4 C6H4F2'
2 0.409 0.028 0.410 48.8 1.4 ?
3 0.591 0.972 0.590 48.8 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
