# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_mo_ja23_117_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2320292'
loop_
_audit_author_name
_audit_author_address
'Josh Abbenseth'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-12-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C43 H43 N3 P2'
_chemical_formula_sum            'C43 H43 N3 P2'
_chemical_formula_weight         663.788
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x-1/2,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   12.4142(13)
_cell_length_b                   15.1667(13)
_cell_length_c                   18.9994(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.258(4)
_cell_angle_gamma                90
_cell_volume                     3574.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9177
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.52
_cell_measurement_theta_min      2.41
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1035 before and 0.0644 after correction.
The Ratio of minimum to maximum transmission is 0.9519.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_description       block
_exptl_crystal_F_000             1409.507
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.9983
_diffrn_reflns_Laue_measured_fraction_max 0.9981
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            135973
_diffrn_reflns_point_group_measured_fraction_full 0.9983
_diffrn_reflns_point_group_measured_fraction_max 0.9981
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.56
_diffrn_reflns_theta_min         2.12
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              -13
_reflns_number_gt                9699
_reflns_number_total             10939
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.9742
_refine_diff_density_min         -0.4898
_refine_diff_density_rms         0.0581
_refine_ls_d_res_high            0.6989
_refine_ls_d_res_low             9.6020
_refine_ls_goodness_of_fit_ref   1.0422
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    70
_refine_ls_number_parameters     449
_refine_ls_number_reflns         10939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.0422
_refine_ls_shift/su_max          0.0003
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+1.8735P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1075
_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:
 C18(H18a,H18b), C31(H31a,H31b)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3a), C5(H5), C9(H9), C11(H11), C20(H20), C21(H21), C22(H22), C23(H23),
 C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
2.c Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c), C16(H16a,H16b,H16c), C17(H17a,H17b,
 H17c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
P1 P 0.63683(2) 0.870561(19) 0.467397(15) 0.01771(7) Uani 1.000000 .
N1 N 0.55761(8) 0.69951(6) 0.48377(5) 0.01644(17) Uani 1.000000 .
H1 H 0.5821(13) 0.6500(11) 0.5012(8) 0.023(4) Uiso 1.000000 .
C1 C 0.40334(8) 0.61609(7) 0.44140(5) 0.01431(18) Uani 1.000000 .
P2 P 0.84650(2) 0.442007(19) 0.345818(14) 0.01630(7) Uani 1.000000 .
N2 N 0.47763(8) 0.55129(6) 0.42305(5) 0.01485(16) Uani 1.000000 .
H2 H 0.5379(14) 0.5686(11) 0.4091(9) 0.028(4) Uiso 1.000000 .
C2 C 0.44458(9) 0.69500(7) 0.47226(5) 0.01472(18) Uani 1.000000 .
N3 N 0.63086(8) 0.44090(6) 0.37576(5) 0.01634(17) Uani 1.000000 .
H3 H 0.6478(14) 0.4466(11) 0.4191(10) 0.030(4) Uiso 1.000000 .
C3 C 0.37367(9) 0.76279(7) 0.48764(6) 0.01732(19) Uani 1.000000 .
H3a H 0.40134(9) 0.81718(7) 0.50536(6) 0.0208(2) Uiso 1.000000 R
C4 C 0.26204(9) 0.75195(7) 0.47735(6) 0.0185(2) Uani 1.000000 .
C5 C 0.22343(9) 0.67171(7) 0.45133(6) 0.0185(2) Uani 1.000000 .
H5 H 0.14773(9) 0.66295(7) 0.44647(6) 0.0222(2) Uiso 1.000000 R
C6 C 0.29233(9) 0.60336(7) 0.43206(5) 0.01549(19) Uani 1.000000 .
C7 C 0.24509(8) 0.51694(7) 0.40300(5) 0.01522(18) Uani 1.000000 .
C8 C 0.33287(8) 0.45562(7) 0.37740(5) 0.01445(18) Uani 1.000000 .
C9 C 0.30380(9) 0.37726(7) 0.34209(6) 0.01647(19) Uani 1.000000 .
H9 H 0.22951(9) 0.36339(7) 0.33517(6) 0.0198(2) Uiso 1.000000 R
C10 C 0.38003(9) 0.31937(7) 0.31695(6) 0.01632(19) Uani 1.000000 .
C11 C 0.48941(9) 0.33948(7) 0.32851(6) 0.01631(19) Uani 1.000000 .
H11 H 0.54249(9) 0.30043(7) 0.31178(6) 0.0196(2) Uiso 1.000000 R
C12 C 0.52150(8) 0.41593(7) 0.36418(5) 0.01430(18) Uani 1.000000 .
C13 C 0.44237(8) 0.47482(7) 0.38806(5) 0.01400(18) Uani 1.000000 .
C14 C 0.18419(10) 0.82441(8) 0.49528(7) 0.0242(2) Uani 1.000000 .
H14a H 0.1288(5) 0.8300(5) 0.4573(3) 0.0364(3) Uiso 1.000000 GR
H14b H 0.1499(6) 0.8100(3) 0.5394(3) 0.0364(3) Uiso 1.000000 GR
H14c H 0.22334(18) 0.88025(16) 0.5007(6) 0.0364(3) Uiso 1.000000 GR
C15 C 0.18506(10) 0.46988(8) 0.46202(6) 0.0226(2) Uani 1.000000 .
H15a H 0.1547(7) 0.4143(3) 0.44396(17) 0.0339(3) Uiso 1.000000 GR
H15b H 0.2356(2) 0.4577(6) 0.5017(2) 0.0339(3) Uiso 1.000000 GR
H15c H 0.1268(5) 0.5078(3) 0.4778(4) 0.0339(3) Uiso 1.000000 GR
C16 C 0.16398(10) 0.53668(8) 0.34119(7) 0.0244(2) Uani 1.000000 .
H16a H 0.1318(6) 0.48138(11) 0.3239(4) 0.0367(4) Uiso 1.000000 GR
H16b H 0.1072(5) 0.5757(6) 0.35742(15) 0.0367(4) Uiso 1.000000 GR
H16c H 0.20157(19) 0.5655(6) 0.3030(2) 0.0367(4) Uiso 1.000000 GR
C17 C 0.34553(10) 0.23511(8) 0.28013(6) 0.0217(2) Uani 1.000000 .
H17a H 0.40931(11) 0.2039(3) 0.2643(5) 0.0326(3) Uiso 1.000000 GR
H17b H 0.3071(7) 0.1976(3) 0.31285(17) 0.0326(3) Uiso 1.000000 GR
H17c H 0.2978(7) 0.24918(9) 0.2394(3) 0.0326(3) Uiso 1.000000 GR
C18 C 0.60623(9) 0.77344(7) 0.52297(6) 0.0176(2) Uani 1.000000 .
H18a H 0.67387(9) 0.75305(7) 0.54707(6) 0.0212(2) Uiso 1.000000 R
H18b H 0.55659(9) 0.79203(7) 0.55971(6) 0.0212(2) Uiso 1.000000 R
C19 C 0.69580(10) 0.93789(7) 0.53979(6) 0.0211(2) Uani 1.000000 .
C20 C 0.80299(11) 0.93074(8) 0.56437(7) 0.0269(3) Uani 1.000000 .
H20 H 0.85064(11) 0.89227(8) 0.54132(7) 0.0323(3) Uiso 1.000000 R
C21 C 0.84067(14) 0.97964(10) 0.62251(8) 0.0353(3) Uani 1.000000 .
H21 H 0.91360(14) 0.97382(10) 0.63892(8) 0.0423(4) Uiso 1.000000 R
C22 C 0.77272(15) 1.03650(10) 0.65644(8) 0.0386(4) Uani 1.000000 .
H22 H 0.79850(15) 1.06911(10) 0.69634(8) 0.0463(4) Uiso 1.000000 R
C23 C 0.66590(15) 1.04560(9) 0.63157(8) 0.0364(3) Uani 1.000000 .
H23 H 0.61899(15) 1.08535(9) 0.65393(8) 0.0437(4) Uiso 1.000000 R
C24 C 0.62844(11) 0.99619(8) 0.57388(7) 0.0273(3) Uani 1.000000 .
H24 H 0.55556(11) 1.00232(8) 0.55744(7) 0.0327(3) Uiso 1.000000 R
C25 C 0.75858(10) 0.83463(8) 0.42424(6) 0.0214(2) Uani 1.000000 .
C26 C 0.79782(11) 0.74880(10) 0.42483(8) 0.0302(3) Uani 1.000000 .
H26 H 0.76109(11) 0.70446(10) 0.44982(8) 0.0362(3) Uiso 1.000000 R
C27 C 0.89035(13) 0.72669(13) 0.38929(10) 0.0442(4) Uani 1.000000 .
H27 H 0.91609(13) 0.66770(13) 0.38995(10) 0.0530(5) Uiso 1.000000 R
C28 C 0.94414(13) 0.79085(16) 0.35326(8) 0.0490(5) Uani 1.000000 .
H28 H 1.00815(13) 0.77633(16) 0.33003(8) 0.0588(6) Uiso 1.000000 R
C29 C 0.90550(13) 0.87600(14) 0.35077(8) 0.0440(4) Uani 1.000000 .
H29 H 0.94237(13) 0.91968(14) 0.32517(8) 0.0528(5) Uiso 1.000000 R
C30 C 0.81267(12) 0.89840(11) 0.38557(7) 0.0322(3) Uani 1.000000 .
H30 H 0.78594(12) 0.95706(11) 0.38308(7) 0.0386(4) Uiso 1.000000 R
C31 C 0.71226(9) 0.38755(7) 0.34210(6) 0.01726(19) Uani 1.000000 .
H31a H 0.68943(9) 0.37715(7) 0.29227(6) 0.0207(2) Uiso 1.000000 R
H31b H 0.71793(9) 0.32958(7) 0.36590(6) 0.0207(2) Uiso 1.000000 R
C32 C 0.83258(9) 0.51828(7) 0.27109(6) 0.0175(2) Uani 1.000000 .
C33 C 0.92075(10) 0.53538(8) 0.22945(6) 0.0223(2) Uani 1.000000 .
H33 H 0.98689(10) 0.50525(8) 0.23868(6) 0.0268(3) Uiso 1.000000 R
C34 C 0.91231(10) 0.59599(8) 0.17479(6) 0.0239(2) Uani 1.000000 .
H34 H 0.97261(10) 0.60656(8) 0.14669(6) 0.0287(3) Uiso 1.000000 R
C35 C 0.81751(11) 0.64100(8) 0.16083(7) 0.0258(2) Uani 1.000000 .
H35 H 0.81231(11) 0.68212(8) 0.12313(7) 0.0310(3) Uiso 1.000000 R
C36 C 0.72965(12) 0.62595(9) 0.20211(8) 0.0312(3) Uani 1.000000 .
H36 H 0.66423(12) 0.65711(9) 0.19286(8) 0.0374(3) Uiso 1.000000 R
C37 C 0.73717(11) 0.56515(8) 0.25721(7) 0.0259(2) Uani 1.000000 .
H37 H 0.67690(11) 0.55553(8) 0.28554(7) 0.0311(3) Uiso 1.000000 R
C38 C 0.92208(9) 0.35097(7) 0.30745(6) 0.01735(19) Uani 1.000000 .
C39 C 0.91086(11) 0.32565(8) 0.23670(6) 0.0246(2) Uani 1.000000 .
H39 H 0.86188(11) 0.35655(8) 0.20596(6) 0.0296(3) Uiso 1.000000 R
C40 C 0.97040(12) 0.25583(9) 0.21064(7) 0.0294(3) Uani 1.000000 .
H40 H 0.96232(12) 0.23977(9) 0.16239(7) 0.0353(3) Uiso 1.000000 R
C41 C 1.04137(11) 0.20987(9) 0.25513(9) 0.0325(3) Uani 1.000000 .
H41 H 1.08234(11) 0.16244(9) 0.23745(9) 0.0390(4) Uiso 1.000000 R
C42 C 1.05239(11) 0.23330(9) 0.32550(9) 0.0334(3) Uani 1.000000 .
H42 H 1.10060(11) 0.20147(9) 0.35613(9) 0.0401(4) Uiso 1.000000 R
C43 C 0.99322(10) 0.30326(8) 0.35164(7) 0.0241(2) Uani 1.000000 .
H43 H 1.00135(10) 0.31866(8) 0.40002(7) 0.0290(3) Uiso 1.000000 R


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
P1 C18 1.8602(11) . ?
P1 C19 1.8416(12) . ?
P1 C25 1.8307(13) . ?
N1 H1 0.871(16) . ?
N1 C2 1.4133(14) . ?
N1 C18 1.4632(14) . ?
C1 N2 1.4012(13) . ?
C1 C2 1.4193(14) . ?
C1 C6 1.3959(15) . ?
P2 C31 1.8587(11) . ?
P2 C32 1.8343(11) . ?
P2 C38 1.8363(12) . ?
N2 H2 0.845(17) . ?
N2 C13 1.3985(13) . ?
C2 C3 1.3920(15) . ?
N3 H3 0.846(18) . ?
N3 C12 1.4183(14) . ?
N3 C31 1.4615(14) . ?
C3 H3a 0.9500 . ?
C3 C4 1.4016(16) . ?
C4 C5 1.3915(15) . ?
C4 C14 1.5112(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.4018(15) . ?
C6 C7 1.5301(15) . ?
C7 C8 1.5267(15) . ?
C7 C15 1.5453(15) . ?
C7 C16 1.5458(15) . ?
C8 C9 1.4049(14) . ?
C8 C13 1.3970(14) . ?
C9 H9 0.9500 . ?
C9 C10 1.3894(15) . ?
C10 C11 1.4005(15) . ?
C10 C17 1.5107(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3932(14) . ?
C12 C13 1.4156(14) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 C20 1.3970(18) . ?
C19 C24 1.3940(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.3959(18) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.3925(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.3898(19) . ?
C25 C30 1.4019(17) . ?
C26 H26 0.9500 . ?
C26 C27 1.3960(19) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(2) . ?
C30 H30 0.9500 . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C32 C33 1.3998(16) . ?
C32 C37 1.3975(16) . ?
C33 H33 0.9500 . ?
C33 C34 1.3878(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.3773(19) . ?
C35 H35 0.9500 . ?
C35 C36 1.3872(18) . ?
C36 H36 0.9500 . ?
C36 C37 1.3955(17) . ?
C37 H37 0.9500 . ?
C38 C39 1.3996(16) . ?
C38 C43 1.3965(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.3934(17) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.385(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.3932(19) . ?
C43 H43 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
C19 P1 C18 95.69(5) . . ?
C25 P1 C18 102.07(5) . . ?
C25 P1 C19 100.87(5) . . ?
C2 N1 H1 110.3(10) . . ?
C18 N1 H1 109.6(11) . . ?
C18 N1 C2 120.20(9) . . ?
C2 C1 N2 117.64(9) . . ?
C6 C1 N2 121.84(9) . . ?
C6 C1 C2 120.49(9) . . ?
C32 P2 C31 101.17(5) . . ?
C38 P2 C31 97.01(5) . . ?
C38 P2 C32 101.59(5) . . ?
H2 N2 C1 117.4(12) . . ?
C13 N2 C1 120.21(9) . . ?
C13 N2 H2 111.9(11) . . ?
C1 C2 N1 116.39(9) . . ?
C3 C2 N1 124.33(9) . . ?
C3 C2 C1 119.26(10) . . ?
C12 N3 H3 112.3(12) . . ?
C31 N3 H3 109.4(12) . . ?
C31 N3 C12 117.29(9) . . ?
H3a C3 C2 119.54(6) . . ?
C4 C3 C2 120.93(10) . . ?
C4 C3 H3a 119.54(6) . . ?
C5 C4 C3 118.49(10) . . ?
C14 C4 C3 121.39(10) . . ?
C14 C4 C5 120.11(10) . . ?
H5 C5 C4 118.85(7) . . ?
C6 C5 C4 122.30(10) . . ?
C6 C5 H5 118.85(6) . . ?
C5 C6 C1 118.29(10) . . ?
C7 C6 C1 121.79(9) . . ?
C7 C6 C5 119.91(9) . . ?
C8 C7 C6 111.62(9) . . ?
C15 C7 C6 108.83(9) . . ?
C15 C7 C8 108.69(9) . . ?
C16 C7 C6 109.71(9) . . ?
C16 C7 C8 109.13(9) . . ?
C16 C7 C15 108.81(10) . . ?
C9 C8 C7 119.62(9) . . ?
C13 C8 C7 121.97(9) . . ?
C13 C8 C9 118.41(10) . . ?
H9 C9 C8 118.89(6) . . ?
C10 C9 C8 122.21(10) . . ?
C10 C9 H9 118.89(6) . . ?
C11 C10 C9 118.54(10) . . ?
C17 C10 C9 120.61(10) . . ?
C17 C10 C11 120.81(10) . . ?
H11 C11 C10 119.52(6) . . ?
C12 C11 C10 120.96(10) . . ?
C12 C11 H11 119.52(6) . . ?
C11 C12 N3 123.46(9) . . ?
C13 C12 N3 117.00(9) . . ?
C13 C12 C11 119.49(10) . . ?
C8 C13 N2 121.76(9) . . ?
C12 C13 N2 117.87(9) . . ?
C12 C13 C8 120.37(9) . . ?
H14a C14 C4 109.5 . . ?
H14b C14 C4 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C4 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H15a C15 C7 109.5 . . ?
H15b C15 C7 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C7 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H16a C16 C7 109.5 . . ?
H16b C16 C7 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C7 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
H17a C17 C10 109.5 . . ?
H17b C17 C10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
N1 C18 P1 114.03(7) . . ?
H18a C18 P1 108.75(4) . . ?
H18a C18 N1 108.75(6) . . ?
H18b C18 P1 108.75(4) . . ?
H18b C18 N1 108.75(6) . . ?
H18b C18 H18a 107.6 . . ?
C20 C19 P1 123.51(9) . . ?
C24 C19 P1 118.07(10) . . ?
C24 C19 C20 118.35(11) . . ?
H20 C20 C19 119.72(7) . . ?
C21 C20 C19 120.55(13) . . ?
C21 C20 H20 119.72(9) . . ?
H21 C21 C20 119.72(9) . . ?
C22 C21 C20 120.57(14) . . ?
C22 C21 H21 119.72(9) . . ?
H22 C22 C21 120.26(9) . . ?
C23 C22 C21 119.48(13) . . ?
C23 C22 H22 120.26(8) . . ?
H23 C23 C22 120.12(8) . . ?
C24 C23 C22 119.75(14) . . ?
C24 C23 H23 120.12(9) . . ?
C23 C24 C19 121.28(14) . . ?
H24 C24 C19 119.36(8) . . ?
H24 C24 C23 119.36(9) . . ?
C26 C25 P1 124.79(10) . . ?
C30 C25 P1 116.76(11) . . ?
C30 C25 C26 118.39(12) . . ?
H26 C26 C25 119.47(8) . . ?
C27 C26 C25 121.05(15) . . ?
C27 C26 H26 119.47(11) . . ?
H27 C27 C26 120.17(11) . . ?
C28 C27 C26 119.67(17) . . ?
C28 C27 H27 120.17(11) . . ?
H28 C28 C27 119.86(11) . . ?
C29 C28 C27 120.29(15) . . ?
C29 C28 H28 119.86(9) . . ?
H29 C29 C28 119.81(9) . . ?
C30 C29 C28 120.37(15) . . ?
C30 C29 H29 119.81(10) . . ?
C29 C30 C25 120.19(16) . . ?
H30 C30 C25 119.91(9) . . ?
H30 C30 C29 119.91(10) . . ?
N3 C31 P2 111.82(7) . . ?
H31a C31 P2 109.25(4) . . ?
H31a C31 N3 109.25(6) . . ?
H31b C31 P2 109.25(4) . . ?
H31b C31 N3 109.25(6) . . ?
H31b C31 H31a 107.9 . . ?
C33 C32 P2 120.15(9) . . ?
C37 C32 P2 121.34(9) . . ?
C37 C32 C33 118.36(11) . . ?
H33 C33 C32 119.74(7) . . ?
C34 C33 C32 120.53(11) . . ?
C34 C33 H33 119.74(7) . . ?
H34 C34 C33 119.63(7) . . ?
C35 C34 C33 120.74(11) . . ?
C35 C34 H34 119.63(7) . . ?
H35 C35 C34 120.18(7) . . ?
C36 C35 C34 119.64(11) . . ?
C36 C35 H35 120.18(8) . . ?
H36 C36 C35 119.93(8) . . ?
C37 C36 C35 120.13(12) . . ?
C37 C36 H36 119.93(8) . . ?
C36 C37 C32 120.58(11) . . ?
H37 C37 C32 119.71(7) . . ?
H37 C37 C36 119.71(8) . . ?
C39 C38 P2 123.68(9) . . ?
C43 C38 P2 118.15(9) . . ?
C43 C38 C39 118.16(11) . . ?
H39 C39 C38 119.48(7) . . ?
C40 C39 C38 121.04(12) . . ?
C40 C39 H39 119.48(8) . . ?
H40 C40 C39 120.03(8) . . ?
C41 C40 C39 119.95(13) . . ?
C41 C40 H40 120.03(8) . . ?
H41 C41 C40 120.12(8) . . ?
C42 C41 C40 119.76(12) . . ?
C42 C41 H41 120.12(8) . . ?
H42 C42 C41 119.80(8) . . ?
C43 C42 C41 120.41(12) . . ?
C43 C42 H42 119.80(8) . . ?
C42 C43 C38 120.67(12) . . ?
H43 C43 C38 119.66(7) . . ?
H43 C43 C42 119.66(8) . . ?

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
P1 C18 N1 C2 -87.78(8) . . . . ?
P1 C19 C20 C21 -175.73(11) . . . . ?
P1 C19 C24 C23 176.39(10) . . . . ?
P1 C25 C26 C27 178.72(12) . . . . ?
P1 C25 C30 C29 -179.51(10) . . . . ?
N1 C2 C1 N2 -2.03(11) . . . . ?
N1 C2 C1 C6 176.00(9) . . . . ?
N1 C2 C3 C4 -177.39(10) . . . . ?
C1 N2 C13 C8 -7.35(11) . . . . ?
C1 N2 C13 C12 173.47(9) . . . . ?
C1 C2 C3 C4 4.18(12) . . . . ?
C1 C6 C5 C4 1.85(12) . . . . ?
C1 C6 C7 C8 -7.80(11) . . . . ?
C1 C6 C7 C15 112.17(11) . . . . ?
C1 C6 C7 C16 -128.89(11) . . . . ?
P2 C31 N3 C12 167.49(7) . . . . ?
P2 C32 C33 C34 -177.07(9) . . . . ?
P2 C32 C37 C36 177.01(11) . . . . ?
P2 C38 C39 C40 -179.90(11) . . . . ?
P2 C38 C43 C42 179.76(10) . . . . ?
N2 C13 C8 C7 0.21(12) . . . . ?
N2 C13 C8 C9 -179.68(10) . . . . ?
N2 C13 C12 N3 -2.01(11) . . . . ?
N2 C13 C12 C11 -179.39(9) . . . . ?
C2 C3 C4 C5 -0.00(12) . . . . ?
C2 C3 C4 C14 178.72(10) . . . . ?
N3 C12 C11 C10 -178.24(10) . . . . ?
N3 C12 C13 C8 178.80(9) . . . . ?
C3 C4 C5 C6 -3.10(13) . . . . ?
C4 C5 C6 C7 -179.32(10) . . . . ?
C5 C6 C7 C8 173.41(10) . . . . ?
C5 C6 C7 C15 -66.63(11) . . . . ?
C5 C6 C7 C16 52.32(11) . . . . ?
C6 C7 C8 C9 -173.19(8) . . . . ?
C6 C7 C8 C13 6.92(10) . . . . ?
C7 C8 C9 C10 179.31(9) . . . . ?
C7 C8 C13 C12 179.37(9) . . . . ?
C8 C9 C10 C11 1.17(12) . . . . ?
C8 C9 C10 C17 179.14(10) . . . . ?
C8 C13 C12 C11 1.42(12) . . . . ?
C9 C10 C11 C12 -0.23(12) . . . . ?
C10 C11 C12 C13 -1.04(12) . . . . ?
C19 C20 C21 C22 -0.49(16) . . . . ?
C19 C24 C23 C22 -0.49(15) . . . . ?
C20 C21 C22 C23 -0.77(18) . . . . ?
C21 C22 C23 C24 1.25(17) . . . . ?
C25 C26 C27 C28 0.30(17) . . . . ?
C25 C30 C29 C28 0.86(16) . . . . ?
C26 C27 C28 C29 -1.61(19) . . . . ?
C27 C28 C29 C30 1.03(19) . . . . ?
C32 C33 C34 C35 0.56(14) . . . . ?
C32 C37 C36 C35 -0.54(16) . . . . ?
C33 C34 C35 C36 0.38(15) . . . . ?
C34 C35 C36 C37 -0.38(15) . . . . ?
C38 C39 C40 C41 0.54(16) . . . . ?
C38 C43 C42 C41 -0.11(14) . . . . ?
C39 C40 C41 C42 0.33(17) . . . . ?
C40 C41 C42 C43 -0.54(16) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ja23_JA_i_85_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2320304'
loop_
_audit_author_name
_audit_author_address
'Josh Abbenseth'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_mo_ja23_JA_i_85_0m_a 
;
PROBLEM: Check Calcd Positive Resid. Density on       Bi2       1.90 eA-3
RESPONSE: Minor Disorder that could not be resolved.
;
_vrf_PLAT973_mo_ja23_JA_i_85_0m_a_2 
;
PROBLEM: Check Calcd Positive Resid. Density on        W2       1.89 eA-3
RESPONSE: Minor Disorder that could not be resolved.
;
# Added during the CSD deposition process: Monday 18 December 2023 05:35 PM
# end Validation Reply Form

_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C46 H40 Bi N3 O3 P2 W, 1[C7H8]'
_chemical_formula_sum            'C53 H48 Bi1 N3 O3 P2 W1'
_chemical_formula_weight         1229.760
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Bi -4.02799 10.60765 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370
48.00930 13.57820 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
W -0.76743 6.89984 29.08180 15.43000 14.43270 5.11982 1.72029 9.22590 0.32170
57.05600 9.88750 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.9439(7)
_cell_length_b                   21.0052(10)
_cell_length_c                   21.9721(12)
_cell_angle_alpha                92.010(2)
_cell_angle_beta                 101.049(2)
_cell_angle_gamma                103.267(2)
_cell_volume                     4808.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2551
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      21.78
_cell_measurement_theta_min      2.50
_exptl_absorpt_coefficient_mu    6.157
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0684 after correction.
The Ratio of minimum to maximum transmission is 0.7092.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_description       block
_exptl_crystal_F_000             2379.248
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_diffrn_reflns_av_R_equivalents  0.1025
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_Laue_measured_fraction_full 0.9982
_diffrn_reflns_Laue_measured_fraction_max 0.9942
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            58362
_diffrn_reflns_point_group_measured_fraction_full 0.9982
_diffrn_reflns_point_group_measured_fraction_max 0.9942
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.97
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.9982
_diffrn_measured_fraction_theta_max 0.9942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -13
_reflns_limit_k_max              25
_reflns_limit_k_min              -25
_reflns_limit_l_max              26
_reflns_limit_l_min              0
_reflns_number_gt                11050
_reflns_number_total             17672
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.6167
_refine_diff_density_min         -1.8077
_refine_diff_density_rms         0.2775
_refine_ls_d_res_high            0.8275
_refine_ls_d_res_low             10.3458
_refine_ls_goodness_of_fit_ref   0.9746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    141
_refine_ls_number_parameters     987
_refine_ls_number_reflns         17672
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0514
_refine_ls_restrained_S_all      0.9746
_refine_ls_shift/su_max          0.0010
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0466P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1332
_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
 C71-C76 = C71-C72
 1.395 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C19) = Uanis(C20) = Uanis(C21) = Uanis(C22) = Uanis(C23) = Uanis(C24)
4.a Secondary CH2 refined with riding coordinates:
 C92(H92a,H92b), C64(H64a,H64b), C31(H31a,H31b), C18(H18a,H18b)
4.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C33(H33), C43(H43), C51(H51), C57(H57), C86(H86), C79(H79),
 C88(H88), C82(H82), C9(H9), C87(H87), C49(H49), C72(H72), C70(H70), C3(H3),
 C76(H76), C20(H20), C78(H78), C37(H37), C39(H39), C42(H42), C55(H55), C80(H80),
  C84(H84), C27(H27), C69(H69), C24(H24), C73(H73), C75(H75), C74(H74), C5(H5),
 C34(H34), C29(H29), C28(H28), C30(H30), C26(H26), C81(H81), C36(H36), C23(H23),
  C68(H68), C35(H35), C40(H40), C22(H22), C66(H66), C85(H85), C41(H41),
 C67(H67), C21(H21)
4.c Idealised Me refined as rotating group:
 C60(H60a,H60b,H60c), C16(H16a,H16b,H16c), C15(H15a,H15b,H15c), C62(H62a,H62b,
 H62c), C17(H17a,H17b,H17c), C61(H61a,H61b,H61c), C63(H63a,H63b,H63c), C14(H14a,
 H14b,H14c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Bi2 Bi 0.96512(4) 0.85140(2) 0.971144(18) 0.04428(12) Uani 1.000000 .
Bi1 Bi 0.01763(4) 0.64599(2) 0.472379(18) 0.04718(12) Uani 1.000000 .
W1 W 0.25284(4) 0.73982(2) 0.50186(2) 0.04437(12) Uani 1.000000 .
W2 W 0.72874(4) 0.77993(2) 0.900545(19) 0.04132(12) Uani 1.000000 .
P4 P 0.8641(3) 0.70189(14) 0.89786(12) 0.0446(7) Uani 1.000000 .
P2 P 0.3538(3) 0.64713(14) 0.51734(12) 0.0437(6) Uani 1.000000 .
P3 P 0.6443(3) 0.87430(14) 0.92444(13) 0.0472(7) Uani 1.000000 .
P1 P 0.1053(3) 0.81150(14) 0.47416(14) 0.0505(7) Uani 1.000000 .
N6 N 0.9910(8) 0.7524(4) 1.0141(4) 0.045(2) Uani 1.000000 .
N3 N 0.1198(8) 0.5600(4) 0.4764(4) 0.044(2) Uani 1.000000 .
N1 N -0.0501(9) 0.7090(4) 0.3924(4) 0.050(2) Uani 1.000000 .
N5 N 0.9909(8) 0.8624(4) 1.0761(4) 0.042(2) Uani 1.000000 .
N4 N 0.8743(8) 0.9328(4) 1.0015(4) 0.046(2) Uani 1.000000 .
O5 O 0.4721(9) 0.6922(5) 0.8194(4) 0.088(3) Uani 1.000000 .
O4 O 0.7969(8) 0.8474(5) 0.7803(4) 0.075(3) Uani 1.000000 .
O3 O 0.2750(11) 0.7461(5) 0.3616(4) 0.100(3) Uani 1.000000 .
O1 O 0.2264(10) 0.7443(6) 0.6421(4) 0.093(3) Uani 1.000000 .
C92 C 0.9423(11) 0.6900(5) 0.9780(4) 0.051(3) Uani 1.000000 .
H92a H 0.8806(11) 0.6615(5) 0.9975(4) 0.061(3) Uiso 1.000000 R
H92b H 1.0121(11) 0.6691(5) 0.9764(4) 0.061(3) Uiso 1.000000 R
C46 C 0.2720(12) 0.7423(6) 0.4120(6) 0.057(3) Uani 1.000000 .
C25 C 0.1603(12) 0.8958(5) 0.4567(5) 0.058(3) Uani 1.000000 .
C1 C -0.1068(10) 0.6078(6) 0.3306(5) 0.050(3) Uani 1.000000 .
C48 C 0.9020(10) 0.9530(5) 1.0617(5) 0.046(3) Uani 1.000000 .
C90 C 0.5679(12) 0.7260(6) 0.8490(5) 0.055(3) Uani 1.000000 .
C64 C 0.7744(9) 0.9512(5) 0.9557(5) 0.042(2) Uani 1.000000 .
H64a H 0.8108(9) 0.9711(5) 0.9219(5) 0.051(3) Uiso 1.000000 R
H64b H 0.7385(9) 0.9828(5) 0.9751(5) 0.051(3) Uiso 1.000000 R
C12 C 0.0814(9) 0.5150(5) 0.4284(5) 0.041(2) Uani 1.000000 .
C54 C 1.0847(11) 0.8295(6) 1.1747(4) 0.049(3) Uani 1.000000 .
C59 C 1.0405(10) 0.8178(5) 1.1089(5) 0.048(3) Uani 1.000000 .
C58 C 1.0263(10) 0.7550(5) 1.0756(5) 0.047(3) Uani 1.000000 .
C11 C 0.1249(11) 0.4566(5) 0.4230(5) 0.053(3) Uani 1.000000 .
H11 H 0.1926(11) 0.4497(5) 0.4526(5) 0.064(3) Uiso 1.000000 R
C83 C 0.7946(12) 0.6158(5) 0.8671(5) 0.051(3) Uani 1.000000 .
C19 C 0.0052(17) 0.8192(7) 0.5289(7) 0.090(2) Uani 1.000000 .
C8 C -0.0669(10) 0.4790(5) 0.3262(5) 0.047(3) Uani 1.000000 .
C47 C 0.9750(10) 0.9178(5) 1.1017(5) 0.046(3) Uani 1.000000 .
C33 C 0.5106(12) 0.6953(6) 0.6327(5) 0.063(3) Uani 1.000000 .
H33 H 0.4824(12) 0.7334(6) 0.6252(5) 0.076(4) Uiso 1.000000 R
C71 C 0.5501(10) 0.8660(5) 0.9858(5) 0.053(3) Uani 1.000000 D
C52 C 1.0182(11) 0.9359(6) 1.1668(5) 0.055(3) Uani 1.000000 .
C43 C 0.3610(12) 0.6072(6) 0.3963(5) 0.062(3) Uani 1.000000 .
H43 H 0.2725(12) 0.6006(6) 0.3905(5) 0.074(4) Uiso 1.000000 R
C53 C 1.1007(11) 0.8976(6) 1.2050(5) 0.054(3) Uani 1.000000 .
C13 C -0.0123(10) 0.5266(5) 0.3766(5) 0.045(3) Uani 1.000000 .
C51 C 0.9847(12) 0.9901(6) 1.1894(5) 0.059(3) Uani 1.000000 .
H51 H 1.0138(12) 1.0045(6) 1.2313(5) 0.071(4) Uiso 1.000000 R
C89 C 0.7755(10) 0.8211(6) 0.8245(5) 0.055(3) Uani 1.000000 .
C7 C -0.1762(11) 0.4930(6) 0.2760(5) 0.053(3) Uani 1.000000 .
C50 C 0.9089(11) 1.0237(5) 1.1516(6) 0.053(3) Uani 1.000000 .
C57 C 1.0545(11) 0.7043(6) 1.1125(5) 0.056(3) Uani 1.000000 .
H57 H 1.0435(11) 0.6627(6) 1.0930(5) 0.067(4) Uiso 1.000000 R
C10 C 0.0669(12) 0.4106(5) 0.3741(5) 0.054(3) Uani 1.000000 .
C86 C 0.6792(19) 0.4899(7) 0.8199(6) 0.092(5) Uani 1.000000 .
H86 H 0.6420(19) 0.4468(7) 0.8039(6) 0.110(6) Uiso 1.000000 R
C79 C 1.0799(13) 0.7495(6) 0.7659(6) 0.062(3) Uani 1.000000 .
H79 H 1.0648(13) 0.7572(6) 0.7240(6) 0.074(4) Uiso 1.000000 R
C44 C 0.2358(11) 0.7422(6) 0.5912(6) 0.058(3) Uani 1.000000 .
C31 C 0.2353(9) 0.5675(5) 0.5227(4) 0.045(3) Uani 1.000000 .
H31a H 0.2736(9) 0.5310(5) 0.5170(4) 0.054(3) Uiso 1.000000 R
H31b H 0.2147(9) 0.5670(5) 0.5638(4) 0.054(3) Uiso 1.000000 R
C2 C -0.1014(10) 0.6765(5) 0.3368(5) 0.047(3) Uani 1.000000 .
C88 C 0.6714(12) 0.5873(6) 0.8729(6) 0.065(3) Uani 1.000000 .
H88 H 0.6290(12) 0.6117(6) 0.8938(6) 0.078(4) Uiso 1.000000 R
C82 C 1.1242(11) 0.7289(7) 0.8898(5) 0.067(4) Uani 1.000000 .
H82 H 1.1419(11) 0.7219(7) 0.9318(5) 0.081(4) Uiso 1.000000 R
C9 C -0.0273(11) 0.4222(6) 0.3254(5) 0.057(3) Uani 1.000000 .
H9 H -0.0631(11) 0.3905(6) 0.2922(5) 0.068(4) Uiso 1.000000 R
C18 C -0.0115(11) 0.7802(5) 0.3999(5) 0.054(3) Uani 1.000000 .
H18a H -0.0869(11) 0.7973(5) 0.3989(5) 0.065(3) Uiso 1.000000 R
H18b H 0.0268(11) 0.7961(5) 0.3653(5) 0.065(3) Uiso 1.000000 R
C87 C 0.6072(15) 0.5236(6) 0.8490(7) 0.079(4) Uani 1.000000 .
H87 H 0.5231(15) 0.5050(6) 0.8522(7) 0.095(5) Uiso 1.000000 R
C49 C 0.8653(10) 1.0063(5) 1.0899(5) 0.053(3) Uani 1.000000 .
H49 H 0.8119(10) 1.0288(5) 1.0661(5) 0.064(3) Uiso 1.000000 R
C72 C 0.6053(12) 0.8535(5) 1.0444(5) 0.059(3) Uani 1.000000 D
H72 H 0.6915(12) 0.8528(5) 1.0528(5) 0.070(4) Uiso 1.000000 R
O6 O 0.6567(11) 0.7100(5) 1.0175(5) 0.107(4) Uani 1.000000 .
C65 C 0.5494(10) 0.9094(6) 0.8608(6) 0.059(3) Uani 1.000000 .
C60 C 0.8762(13) 1.0838(6) 1.1810(6) 0.077(4) Uani 1.000000 .
H60a H 0.814(6) 1.098(3) 1.1512(15) 0.115(6) Uiso 1.000000 GR
H60b H 0.841(8) 1.0719(13) 1.217(3) 0.115(6) Uiso 1.000000 GR
H60c H 0.953(2) 1.1185(17) 1.193(4) 0.115(6) Uiso 1.000000 GR
C6 C -0.1657(11) 0.5657(6) 0.2758(5) 0.054(3) Uani 1.000000 .
C70 C 0.5177(12) 0.8780(6) 0.8027(6) 0.066(3) Uani 1.000000 .
H70 H 0.5394(12) 0.8385(6) 0.7960(6) 0.079(4) Uiso 1.000000 R
C45 C 0.4055(13) 0.8054(6) 0.5310(6) 0.067(4) Uani 1.000000 .
C3 C -0.1529(11) 0.7033(6) 0.2809(5) 0.060(3) Uani 1.000000 .
H3 H -0.1482(11) 0.7481(6) 0.2817(5) 0.072(4) Uiso 1.000000 R
C76 C 0.4225(11) 0.8674(7) 0.9755(7) 0.078(4) Uani 1.000000 D
H76 H 0.3810(11) 0.8757(7) 0.9366(7) 0.094(5) Uiso 1.000000 R
C20 C -0.1251(16) 0.7932(7) 0.5186(7) 0.090(2) Uani 1.000000 .
H20 H -0.1689(16) 0.7726(7) 0.4799(7) 0.108(3) Uiso 1.000000 R
C78 C 0.9776(10) 0.7345(5) 0.7975(5) 0.047(3) Uani 1.000000 .
H78 H 0.8943(10) 0.7316(5) 0.7760(5) 0.057(3) Uiso 1.000000 R
C56 C 1.0967(12) 0.7138(6) 1.1747(5) 0.060(3) Uani 1.000000 .
C37 C 0.5160(12) 0.5877(7) 0.5993(6) 0.070(4) Uani 1.000000 .
H37 H 0.4914(12) 0.5524(7) 0.5692(6) 0.084(4) Uiso 1.000000 R
O2 O 0.5029(10) 0.8465(5) 0.5493(6) 0.118(4) Uani 1.000000 .
N2 N -0.0357(8) 0.5862(4) 0.3798(4) 0.043(2) Uani 1.000000 .
C39 C 0.5615(13) 0.6348(9) 0.4631(7) 0.091(5) Uani 1.000000 .
H39 H 0.6133(13) 0.6486(9) 0.5022(7) 0.109(6) Uiso 1.000000 R
C42 C 0.4117(14) 0.5972(7) 0.3447(6) 0.080(4) Uani 1.000000 .
H42 H 0.3602(14) 0.5851(7) 0.3053(6) 0.097(5) Uiso 1.000000 R
C55 C 1.1110(11) 0.7774(6) 1.2052(5) 0.060(3) Uani 1.000000 .
H55 H 1.1398(11) 0.7834(6) 1.2481(5) 0.072(4) Uiso 1.000000 R
C16 C -0.1746(14) 0.4634(7) 0.2132(5) 0.080(4) Uani 1.000000 .
H16a H -0.237(6) 0.477(4) 0.1822(8) 0.121(6) Uiso 1.000000 GR
H16b H -0.091(3) 0.478(4) 0.204(2) 0.121(6) Uiso 1.000000 GR
H16c H -0.195(9) 0.4164(7) 0.2129(15) 0.121(6) Uiso 1.000000 GR
C91 C 0.6803(13) 0.7362(6) 0.9764(6) 0.066(4) Uani 1.000000 .
C4 C -0.2078(13) 0.6655(7) 0.2275(5) 0.069(4) Uani 1.000000 .
C80 C 1.2028(13) 0.7526(7) 0.7979(6) 0.072(4) Uani 1.000000 .
H80 H 1.2707(13) 0.7605(7) 0.7773(6) 0.087(4) Uiso 1.000000 R
C15 C -0.3044(12) 0.4628(7) 0.2966(6) 0.078(4) Uani 1.000000 .
H15a H -0.3752(13) 0.469(4) 0.266(2) 0.118(6) Uiso 1.000000 GR
H15b H -0.312(4) 0.4168(12) 0.301(4) 0.118(6) Uiso 1.000000 GR
H15c H -0.305(4) 0.484(3) 0.336(2) 0.118(6) Uiso 1.000000 GR
C84 C 0.8571(14) 0.5798(6) 0.8382(6) 0.072(4) Uani 1.000000 .
H84 H 0.9410(14) 0.5988(6) 0.8352(6) 0.087(5) Uiso 1.000000 R
C62 C 1.0887(16) 0.8974(6) 1.2722(5) 0.087(5) Uani 1.000000 .
H62a H 1.107(10) 0.9418(6) 1.2901(15) 0.131(7) Uiso 1.000000 GR
H62b H 1.003(3) 0.875(5) 1.2747(6) 0.131(7) Uiso 1.000000 GR
H62c H 1.148(7) 0.875(5) 1.2947(12) 0.131(7) Uiso 1.000000 GR
C27 C 0.1246(19) 1.0009(7) 0.4341(7) 0.093(5) Uani 1.000000 .
H27 H 0.0698(19) 1.0291(7) 0.4297(7) 0.111(6) Uiso 1.000000 R
C69 C 0.4529(14) 0.9051(9) 0.7532(7) 0.094(5) Uani 1.000000 .
H69 H 0.4304(14) 0.8845(9) 0.7132(7) 0.113(6) Uiso 1.000000 R
C17 C 0.1042(13) 0.3452(6) 0.3723(6) 0.074(4) Uani 1.000000 .
H17a H 0.099(8) 0.330(2) 0.3299(7) 0.111(6) Uiso 1.000000 GR
H17b H 0.190(3) 0.3507(11) 0.395(3) 0.111(6) Uiso 1.000000 GR
H17c H 0.047(5) 0.3136(13) 0.391(4) 0.111(6) Uiso 1.000000 GR
C24 C 0.0617(17) 0.8509(7) 0.5871(7) 0.090(2) Uani 1.000000 .
H24 H 0.1493(17) 0.8699(7) 0.5956(7) 0.108(3) Uiso 1.000000 R
C73 C 0.5378(16) 0.8424(7) 1.0903(6) 0.082(4) Uani 1.000000 .
H73 H 0.5777(16) 0.8344(7) 1.1297(6) 0.099(5) Uiso 1.000000 R
C75 C 0.3572(14) 0.8564(8) 1.0230(8) 0.088(5) Uani 1.000000 .
H75 H 0.2718(14) 0.8587(8) 1.0154(8) 0.106(5) Uiso 1.000000 R
C74 C 0.4078(17) 0.8429(8) 1.0781(8) 0.093(5) Uani 1.000000 .
H74 H 0.3591(17) 0.8338(8) 1.1085(8) 0.112(6) Uiso 1.000000 R
C5 C -0.2144(11) 0.5973(7) 0.2257(5) 0.065(3) Uani 1.000000 .
H5 H -0.2540(11) 0.5721(7) 0.1885(5) 0.078(4) Uiso 1.000000 R
C34 C 0.5886(15) 0.6919(9) 0.6880(6) 0.090(5) Uani 1.000000 .
H34 H 0.6136(15) 0.7278(9) 0.7174(6) 0.108(6) Uiso 1.000000 R
C29 C 0.3255(16) 0.9846(8) 0.4319(8) 0.111(6) Uani 1.000000 .
H29 H 0.4101(16) 1.0007(8) 0.4282(8) 0.133(8) Uiso 1.000000 R
C61 C 1.2454(12) 0.9352(6) 1.2037(6) 0.081(4) Uani 1.000000 .
H61a H 1.266(3) 0.9776(19) 1.226(4) 0.121(6) Uiso 1.000000 GR
H61b H 1.3032(14) 0.910(2) 1.223(4) 0.121(6) Uiso 1.000000 GR
H61c H 1.254(3) 0.940(4) 1.1614(6) 0.121(6) Uiso 1.000000 GR
C28 C 0.244(2) 1.0230(7) 0.4237(7) 0.097(5) Uani 1.000000 .
H28 H 0.270(2) 1.0648(7) 0.4108(7) 0.117(7) Uiso 1.000000 R
C30 C 0.2834(14) 0.9185(7) 0.4465(7) 0.082(4) Uani 1.000000 .
H30 H 0.3388(14) 0.8906(7) 0.4493(7) 0.098(5) Uiso 1.000000 R
C26 C 0.0802(14) 0.9393(6) 0.4507(6) 0.077(4) Uani 1.000000 .
H26 H -0.0025(14) 0.9264(6) 0.4581(6) 0.093(5) Uiso 1.000000 R
C81 C 1.2237(13) 0.7442(8) 0.8583(7) 0.090(5) Uani 1.000000 .
H81 H 1.3074(13) 0.7487(8) 0.8799(7) 0.108(6) Uiso 1.000000 R
C63 C 1.1293(14) 0.6598(7) 1.2118(6) 0.079(4) Uani 1.000000 .
H63a H 1.217(3) 0.6729(19) 1.234(3) 0.119(6) Uiso 1.000000 GR
H63b H 1.074(6) 0.650(3) 1.241(3) 0.119(6) Uiso 1.000000 GR
H63c H 1.118(9) 0.6212(15) 1.1844(7) 0.119(6) Uiso 1.000000 GR
C14 C -0.2597(16) 0.6946(7) 0.1704(6) 0.095(5) Uani 1.000000 .
H14a H -0.238(9) 0.675(4) 0.1350(9) 0.143(8) Uiso 1.000000 GR
H14b H -0.3513(19) 0.686(5) 0.165(3) 0.143(8) Uiso 1.000000 GR
H14c H -0.223(8) 0.7411(11) 0.174(2) 0.143(8) Uiso 1.000000 GR
C36 C 0.5972(12) 0.5842(7) 0.6567(6) 0.078(4) Uani 1.000000 .
H36 H 0.6278(12) 0.5468(7) 0.6646(6) 0.094(5) Uiso 1.000000 R
C23 C -0.0062(16) 0.8556(7) 0.6331(7) 0.090(2) Uani 1.000000 .
H23 H 0.0359(16) 0.8767(7) 0.6719(7) 0.108(3) Uiso 1.000000 R
C68 C 0.4230(15) 0.9649(9) 0.7665(10) 0.108(6) Uani 1.000000 .
H68 H 0.3815(15) 0.9843(9) 0.7340(10) 0.129(7) Uiso 1.000000 R
C35 C 0.6307(13) 0.6366(10) 0.7009(6) 0.093(6) Uani 1.000000 .
H35 H 0.6818(13) 0.6343(10) 0.7394(6) 0.111(7) Uiso 1.000000 R
C40 C 0.6152(15) 0.6233(9) 0.4126(8) 0.110(6) Uani 1.000000 .
H40 H 0.7033(15) 0.6274(9) 0.4188(8) 0.132(7) Uiso 1.000000 R
C22 C -0.1343(16) 0.8295(7) 0.6216(7) 0.090(2) Uani 1.000000 .
H22 H -0.1799(16) 0.8342(7) 0.6524(7) 0.108(3) Uiso 1.000000 R
C77 C 0.9999(10) 0.7241(5) 0.8602(5) 0.045(3) Uani 1.000000 .
C38 C 0.4309(10) 0.6257(5) 0.4543(5) 0.049(3) Uani 1.000000 .
C32 C 0.4728(10) 0.6446(6) 0.5881(5) 0.048(3) Uani 1.000000 .
C66 C 0.5148(13) 0.9681(7) 0.8719(7) 0.084(4) Uani 1.000000 .
H66 H 0.5348(13) 0.9888(7) 0.9119(7) 0.101(5) Uiso 1.000000 R
C85 C 0.8044(18) 0.5179(7) 0.8135(8) 0.103(5) Uani 1.000000 .
H85 H 0.8494(18) 0.4946(7) 0.7930(8) 0.124(7) Uiso 1.000000 R
C41 C 0.5430(19) 0.6063(8) 0.3552(8) 0.103(5) Uani 1.000000 .
H41 H 0.5821(19) 0.6005(8) 0.3221(8) 0.124(6) Uiso 1.000000 R
C67 C 0.4512(15) 0.9949(9) 0.8234(9) 0.099(5) Uani 1.000000 .
H67 H 0.4279(15) 1.0341(9) 0.8302(9) 0.119(6) Uiso 1.000000 R
C21 C -0.1952(17) 0.7978(7) 0.5684(7) 0.090(2) Uani 1.000000 .
H21 H -0.2824(17) 0.7783(7) 0.5621(7) 0.108(3) Uiso 1.000000 R


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
Bi2 W2 2.8050(6) . ?
Bi2 N6 2.366(8) . ?
Bi2 N5 2.265(8) . ?
Bi2 N4 2.305(8) . ?
Bi1 W1 2.8058(6) . ?
Bi1 N3 2.328(8) . ?
Bi1 N1 2.346(8) . ?
Bi1 N2 2.255(8) . ?
W1 P2 2.453(3) . ?
W1 P1 2.460(3) . ?
W1 C46 2.026(12) . ?
W1 C44 2.008(12) . ?
W1 C45 1.890(13) . ?
W2 P4 2.455(3) . ?
W2 P3 2.452(3) . ?
W2 C90 1.974(13) . ?
W2 C89 2.006(13) . ?
W2 C91 2.031(13) . ?
P4 C92 1.856(10) . ?
P4 C83 1.841(11) . ?
P4 C77 1.815(10) . ?
P2 C31 1.890(10) . ?
P2 C38 1.847(11) . ?
P2 C32 1.837(11) . ?
P3 C64 1.897(10) . ?
P3 C71 1.838(11) . ?
P3 C65 1.857(12) . ?
P1 C25 1.814(12) . ?
P1 C19 1.801(14) . ?
P1 C18 1.862(11) . ?
N6 C92 1.442(13) . ?
N6 C58 1.326(12) . ?
N3 C12 1.327(12) . ?
N3 C31 1.437(12) . ?
N1 C2 1.333(13) . ?
N1 C18 1.452(13) . ?
N5 C59 1.352(13) . ?
N5 C47 1.336(13) . ?
N4 C48 1.330(12) . ?
N4 C64 1.469(12) . ?
O5 C90 1.180(13) . ?
O4 C89 1.170(13) . ?
O3 C46 1.120(12) . ?
O1 C44 1.141(12) . ?
C92 H92a 0.9700 . ?
C92 H92b 0.9700 . ?
C25 C30 1.386(17) . ?
C25 C26 1.398(17) . ?
C1 C2 1.432(15) . ?
C1 C6 1.420(14) . ?
C1 N2 1.361(13) . ?
C48 C47 1.417(15) . ?
C48 C49 1.434(14) . ?
C64 H64a 0.9700 . ?
C64 H64b 0.9700 . ?
C12 C11 1.423(15) . ?
C12 C13 1.446(14) . ?
C54 C59 1.427(14) . ?
C54 C53 1.515(15) . ?
C54 C55 1.359(15) . ?
C59 C58 1.448(14) . ?
C58 C57 1.416(14) . ?
C11 H11 0.9300 . ?
C11 C10 1.368(14) . ?
C83 C88 1.375(15) . ?
C83 C84 1.346(15) . ?
C19 C20 1.38(2) . ?
C19 C24 1.38(2) . ?
C8 C13 1.407(14) . ?
C8 C7 1.554(15) . ?
C8 C9 1.361(15) . ?
C47 C52 1.426(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.359(17) . ?
C33 C32 1.355(15) . ?
C71 C72 1.374(12) . ?
C71 C76 1.378(12) . ?
C52 C53 1.503(16) . ?
C52 C51 1.377(16) . ?
C43 H43 0.9300 . ?
C43 C42 1.384(16) . ?
C43 C38 1.347(14) . ?
C53 C62 1.508(15) . ?
C53 C61 1.605(16) . ?
C13 N2 1.336(13) . ?
C51 H51 0.9300 . ?
C51 C50 1.386(16) . ?
C7 C6 1.506(16) . ?
C7 C16 1.499(14) . ?
C7 C15 1.559(16) . ?
C50 C49 1.355(15) . ?
C50 C60 1.541(15) . ?
C57 H57 0.9300 . ?
C57 C56 1.348(14) . ?
C10 C9 1.406(15) . ?
C10 C17 1.522(15) . ?
C86 H86 0.9300 . ?
C86 C87 1.40(2) . ?
C86 C85 1.40(2) . ?
C79 H79 0.9300 . ?
C79 C78 1.409(15) . ?
C79 C80 1.379(17) . ?
C31 H31a 0.9700 . ?
C31 H31b 0.9700 . ?
C2 C3 1.439(15) . ?
C88 H88 0.9300 . ?
C88 C87 1.391(16) . ?
C82 H82 0.9300 . ?
C82 C81 1.383(17) . ?
C82 C77 1.369(14) . ?
C9 H9 0.9300 . ?
C18 H18a 0.9700 . ?
C18 H18b 0.9700 . ?
C87 H87 0.9300 . ?
C49 H49 0.9300 . ?
C72 H72 0.9300 . ?
C72 C73 1.358(16) . ?
O6 C91 1.114(13) . ?
C65 C70 1.361(16) . ?
C65 C66 1.397(18) . ?
C60 H60a 0.9600 . ?
C60 H60b 0.9600 . ?
C60 H60c 0.9600 . ?
C6 C5 1.386(16) . ?
C70 H70 0.9300 . ?
C70 C69 1.394(18) . ?
C45 O2 1.197(14) . ?
C3 H3 0.9300 . ?
C3 C4 1.347(16) . ?
C76 H76 0.9300 . ?
C76 C75 1.372(18) . ?
C20 H20 0.9300 . ?
C20 C21 1.462(17) . ?
C78 H78 0.9300 . ?
C78 C77 1.387(14) . ?
C56 C55 1.436(16) . ?
C56 C63 1.489(16) . ?
C37 H37 0.9300 . ?
C37 C36 1.413(16) . ?
C37 C32 1.395(17) . ?
C39 H39 0.9300 . ?
C39 C40 1.389(18) . ?
C39 C38 1.371(16) . ?
C42 H42 0.9300 . ?
C42 C41 1.38(2) . ?
C55 H55 0.9300 . ?
C16 H16a 0.9600 . ?
C16 H16b 0.9600 . ?
C16 H16c 0.9600 . ?
C4 C5 1.415(18) . ?
C4 C14 1.487(16) . ?
C80 H80 0.9300 . ?
C80 C81 1.326(18) . ?
C15 H15a 0.9600 . ?
C15 H15b 0.9600 . ?
C15 H15c 0.9600 . ?
C84 H84 0.9300 . ?
C84 C85 1.344(18) . ?
C62 H62a 0.9600 . ?
C62 H62b 0.9600 . ?
C62 H62c 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.35(2) . ?
C27 C26 1.361(18) . ?
C69 H69 0.9300 . ?
C69 C68 1.40(2) . ?
C17 H17a 0.9600 . ?
C17 H17b 0.9600 . ?
C17 H17c 0.9600 . ?
C24 H24 0.9300 . ?
C24 C23 1.376(17) . ?
C73 H73 0.9300 . ?
C73 C74 1.40(2) . ?
C75 H75 0.9300 . ?
C75 C74 1.30(2) . ?
C74 H74 0.9300 . ?
C5 H5 0.9300 . ?
C34 H34 0.9300 . ?
C34 C35 1.36(2) . ?
C29 H29 0.9300 . ?
C29 C28 1.32(2) . ?
C29 C30 1.429(18) . ?
C61 H61a 0.9600 . ?
C61 H61b 0.9600 . ?
C61 H61c 0.9600 . ?
C28 H28 0.9300 . ?
C30 H30 0.9300 . ?
C26 H26 0.9300 . ?
C81 H81 0.9300 . ?
C63 H63a 0.9600 . ?
C63 H63b 0.9600 . ?
C63 H63c 0.9600 . ?
C14 H14a 0.9600 . ?
C14 H14b 0.9600 . ?
C14 H14c 0.9600 . ?
C36 H36 0.9300 . ?
C36 C35 1.37(2) . ?
C23 H23 0.9300 . ?
C23 C22 1.35(2) . ?
C68 H68 0.9300 . ?
C68 C67 1.33(2) . ?
C35 H35 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.34(2) . ?
C22 H22 0.9300 . ?
C22 C21 1.30(2) . ?
C66 H66 0.9300 . ?
C66 C67 1.370(19) . ?
C85 H85 0.9300 . ?
C41 H41 0.9300 . ?
C67 H67 0.9300 . ?
C21 H21 0.9300 . ?

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
N6 Bi2 W2 87.6(2) . . ?
N5 Bi2 W2 118.8(2) . . ?
N5 Bi2 N6 69.5(3) . . ?
N4 Bi2 W2 91.7(2) . . ?
N4 Bi2 N6 132.1(3) . . ?
N4 Bi2 N5 69.2(3) . . ?
N3 Bi1 W1 91.9(2) . . ?
N1 Bi1 W1 88.6(2) . . ?
N1 Bi1 N3 133.3(3) . . ?
N2 Bi1 W1 118.8(2) . . ?
N2 Bi1 N3 69.5(3) . . ?
N2 Bi1 N1 69.6(3) . . ?
P2 W1 Bi1 86.62(7) . . ?
P1 W1 Bi1 79.70(7) . . ?
P1 W1 P2 165.92(10) . . ?
C46 W1 Bi1 93.2(4) . . ?
C46 W1 P2 92.2(3) . . ?
C46 W1 P1 85.3(3) . . ?
C44 W1 Bi1 88.6(3) . . ?
C44 W1 P2 90.0(4) . . ?
C44 W1 P1 92.9(3) . . ?
C44 W1 C46 177.2(5) . . ?
C45 W1 Bi1 173.0(4) . . ?
C45 W1 P2 95.4(4) . . ?
C45 W1 P1 98.6(4) . . ?
C45 W1 C46 93.4(5) . . ?
C45 W1 C44 84.7(5) . . ?
P4 W2 Bi2 78.07(7) . . ?
P3 W2 Bi2 86.49(7) . . ?
P3 W2 P4 164.34(10) . . ?
C90 W2 Bi2 176.6(3) . . ?
C90 W2 P4 98.6(3) . . ?
C90 W2 P3 96.9(3) . . ?
C89 W2 Bi2 89.4(3) . . ?
C89 W2 P4 93.2(3) . . ?
C89 W2 P3 89.2(3) . . ?
C89 W2 C90 89.8(4) . . ?
C91 W2 Bi2 91.5(4) . . ?
C91 W2 P4 86.0(3) . . ?
C91 W2 P3 91.9(3) . . ?
C91 W2 C90 89.2(5) . . ?
C91 W2 C89 178.7(5) . . ?
C92 P4 W2 110.5(3) . . ?
C83 P4 W2 121.3(4) . . ?
C83 P4 C92 100.1(5) . . ?
C77 P4 W2 118.0(4) . . ?
C77 P4 C92 102.2(5) . . ?
C77 P4 C83 101.8(5) . . ?
C31 P2 W1 112.8(3) . . ?
C38 P2 W1 115.9(4) . . ?
C38 P2 C31 102.6(5) . . ?
C32 P2 W1 121.6(4) . . ?
C32 P2 C31 98.0(5) . . ?
C32 P2 C38 103.1(5) . . ?
C64 P3 W2 113.4(3) . . ?
C71 P3 W2 116.3(4) . . ?
C71 P3 C64 101.4(5) . . ?
C65 P3 W2 119.8(4) . . ?
C65 P3 C64 98.5(5) . . ?
C65 P3 C71 104.6(5) . . ?
C25 P1 W1 122.3(4) . . ?
C19 P1 W1 115.4(5) . . ?
C19 P1 C25 102.5(6) . . ?
C18 P1 W1 111.5(4) . . ?
C18 P1 C25 98.7(5) . . ?
C18 P1 C19 103.8(7) . . ?
C92 N6 Bi2 121.5(6) . . ?
C58 N6 Bi2 116.6(7) . . ?
C58 N6 C92 120.3(9) . . ?
C12 N3 Bi1 116.6(7) . . ?
C31 N3 Bi1 117.1(6) . . ?
C31 N3 C12 124.8(9) . . ?
C2 N1 Bi1 115.9(7) . . ?
C18 N1 Bi1 121.0(7) . . ?
C18 N1 C2 121.7(9) . . ?
C59 N5 Bi2 117.7(7) . . ?
C47 N5 Bi2 117.6(7) . . ?
C47 N5 C59 123.8(9) . . ?
C48 N4 Bi2 117.3(7) . . ?
C64 N4 Bi2 118.1(6) . . ?
C64 N4 C48 123.8(9) . . ?
N6 C92 P4 110.0(7) . . ?
H92a C92 P4 109.7(4) . . ?
H92a C92 N6 109.7(5) . . ?
H92b C92 P4 109.7(3) . . ?
H92b C92 N6 109.7(6) . . ?
H92b C92 H92a 108.2 . . ?
O3 C46 W1 174.6(11) . . ?
C30 C25 P1 120.4(9) . . ?
C26 C25 P1 122.0(10) . . ?
C26 C25 C30 117.5(12) . . ?
C6 C1 C2 124.6(10) . . ?
N2 C1 C2 114.2(9) . . ?
N2 C1 C6 120.7(11) . . ?
C47 C48 N4 116.3(9) . . ?
C49 C48 N4 126.7(11) . . ?
C49 C48 C47 117.0(10) . . ?
O5 C90 W2 177.9(11) . . ?
N4 C64 P3 108.4(6) . . ?
H64a C64 P3 110.0(3) . . ?
H64a C64 N4 110.0(5) . . ?
H64b C64 P3 110.0(3) . . ?
H64b C64 N4 110.0(5) . . ?
H64b C64 H64a 108.4 . . ?
C11 C12 N3 125.9(10) . . ?
C13 C12 N3 117.1(10) . . ?
C13 C12 C11 117.1(9) . . ?
C53 C54 C59 118.8(10) . . ?
C55 C54 C59 116.0(10) . . ?
C55 C54 C53 125.2(9) . . ?
C54 C59 N5 120.4(10) . . ?
C58 C59 N5 116.1(9) . . ?
C58 C59 C54 122.8(10) . . ?
C59 C58 N6 116.1(9) . . ?
C57 C58 N6 128.0(10) . . ?
C57 C58 C59 115.9(9) . . ?
H11 C11 C12 120.1(6) . . ?
C10 C11 C12 119.8(10) . . ?
C10 C11 H11 120.1(7) . . ?
C88 C83 P4 118.2(9) . . ?
C84 C83 P4 123.4(10) . . ?
C84 C83 C88 118.3(11) . . ?
C20 C19 P1 125.1(13) . . ?
C24 C19 P1 118.9(13) . . ?
C24 C19 C20 115.9(14) . . ?
C7 C8 C13 117.3(10) . . ?
C9 C8 C13 119.2(10) . . ?
C9 C8 C7 123.4(9) . . ?
C48 C47 N5 115.8(9) . . ?
C52 C47 N5 121.3(10) . . ?
C52 C47 C48 122.7(10) . . ?
C34 C33 H33 119.2(10) . . ?
C32 C33 H33 119.2(8) . . ?
C32 C33 C34 121.6(14) . . ?
C72 C71 P3 119.4(9) . . ?
C76 C71 P3 123.4(10) . . ?
C76 C71 C72 117.1(12) . . ?
C53 C52 C47 118.8(10) . . ?
C51 C52 C47 116.3(11) . . ?
C51 C52 C53 124.8(10) . . ?
C42 C43 H43 117.7(8) . . ?
C38 C43 H43 117.7(7) . . ?
C38 C43 C42 124.6(12) . . ?
C52 C53 C54 112.4(9) . . ?
C62 C53 C54 112.9(10) . . ?
C62 C53 C52 113.7(10) . . ?
C61 C53 C54 104.7(9) . . ?
C61 C53 C52 105.0(10) . . ?
C61 C53 C62 107.3(10) . . ?
C8 C13 C12 121.0(10) . . ?
N2 C13 C12 114.6(9) . . ?
N2 C13 C8 124.3(10) . . ?
H51 C51 C52 118.9(7) . . ?
C50 C51 C52 122.1(11) . . ?
C50 C51 H51 118.9(6) . . ?
O4 C89 W2 175.7(10) . . ?
C6 C7 C8 110.3(9) . . ?
C16 C7 C8 110.8(10) . . ?
C16 C7 C6 111.5(10) . . ?
C15 C7 C8 106.6(9) . . ?
C15 C7 C6 106.3(10) . . ?
C15 C7 C16 111.2(10) . . ?
C49 C50 C51 122.2(10) . . ?
C60 C50 C51 118.5(11) . . ?
C60 C50 C49 119.3(11) . . ?
H57 C57 C58 118.7(6) . . ?
C56 C57 C58 122.7(11) . . ?
C56 C57 H57 118.7(7) . . ?
C9 C10 C11 121.6(10) . . ?
C17 C10 C11 119.5(11) . . ?
C17 C10 C9 118.9(10) . . ?
C87 C86 H86 118.4(9) . . ?
C85 C86 H86 118.4(8) . . ?
C85 C86 C87 123.3(14) . . ?
C78 C79 H79 120.4(7) . . ?
C80 C79 H79 120.4(7) . . ?
C80 C79 C78 119.1(11) . . ?
O1 C44 W1 179.3(12) . . ?
N3 C31 P2 110.9(7) . . ?
H31a C31 P2 109.5(3) . . ?
H31a C31 N3 109.5(5) . . ?
H31b C31 P2 109.5(3) . . ?
H31b C31 N3 109.5(5) . . ?
H31b C31 H31a 108.1 . . ?
C1 C2 N1 118.0(9) . . ?
C3 C2 N1 126.8(10) . . ?
C3 C2 C1 115.3(10) . . ?
H88 C88 C83 118.3(7) . . ?
C87 C88 C83 123.3(12) . . ?
C87 C88 H88 118.3(9) . . ?
C81 C82 H82 119.5(8) . . ?
C77 C82 H82 119.5(7) . . ?
C77 C82 C81 121.1(12) . . ?
C10 C9 C8 120.9(10) . . ?
H9 C9 C8 119.6(6) . . ?
H9 C9 C10 119.6(6) . . ?
N1 C18 P1 112.4(7) . . ?
H18a C18 P1 109.1(3) . . ?
H18a C18 N1 109.1(6) . . ?
H18b C18 P1 109.1(4) . . ?
H18b C18 N1 109.1(6) . . ?
H18b C18 H18a 107.858500143(17) . . ?
C88 C87 C86 114.5(14) . . ?
H87 C87 C86 122.8(9) . . ?
H87 C87 C88 122.8(9) . . ?
C50 C49 C48 119.5(11) . . ?
H49 C49 C48 120.3(7) . . ?
H49 C49 C50 120.3(7) . . ?
H72 C72 C71 119.0(7) . . ?
C73 C72 C71 122.0(13) . . ?
C73 C72 H72 119.0(9) . . ?
C70 C65 P3 118.7(10) . . ?
C66 C65 P3 120.6(10) . . ?
C66 C65 C70 120.7(12) . . ?
H60a C60 C50 109.5 . . ?
H60b C60 C50 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C50 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
C7 C6 C1 120.3(10) . . ?
C5 C6 C1 114.3(11) . . ?
C5 C6 C7 125.4(11) . . ?
H70 C70 C65 120.0(7) . . ?
C69 C70 C65 120.1(14) . . ?
C69 C70 H70 120.0(10) . . ?
O2 C45 W1 179.4(13) . . ?
H3 C3 C2 119.0(7) . . ?
C4 C3 C2 122.1(12) . . ?
C4 C3 H3 119.0(8) . . ?
H76 C76 C71 120.2(8) . . ?
C75 C76 C71 119.5(14) . . ?
C75 C76 H76 120.2(9) . . ?
H20 C20 C19 119.8(9) . . ?
C21 C20 C19 120.4(16) . . ?
C21 C20 H20 119.8(10) . . ?
H78 C78 C79 119.7(7) . . ?
C77 C78 C79 120.7(10) . . ?
C77 C78 H78 119.7(6) . . ?
C55 C56 C57 118.9(11) . . ?
C63 C56 C57 121.2(11) . . ?
C63 C56 C55 119.9(10) . . ?
C36 C37 H37 120.3(9) . . ?
C32 C37 H37 120.3(7) . . ?
C32 C37 C36 119.4(13) . . ?
C1 N2 Bi1 118.8(7) . . ?
C13 N2 Bi1 119.2(7) . . ?
C13 N2 C1 121.3(9) . . ?
C40 C39 H39 120.5(9) . . ?
C38 C39 H39 120.5(7) . . ?
C38 C39 C40 119.0(13) . . ?
H42 C42 C43 122.0(8) . . ?
C41 C42 C43 116.0(13) . . ?
C41 C42 H42 122.0(9) . . ?
C56 C55 C54 123.6(10) . . ?
H55 C55 C54 118.2(6) . . ?
H55 C55 C56 118.2(7) . . ?
H16a C16 C7 109.5 . . ?
H16b C16 C7 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C7 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
O6 C91 W2 176.7(11) . . ?
C5 C4 C3 119.4(11) . . ?
C14 C4 C3 120.9(13) . . ?
C14 C4 C5 119.7(12) . . ?
H80 C80 C79 120.1(7) . . ?
C81 C80 C79 119.8(12) . . ?
C81 C80 H80 120.1(8) . . ?
H15a C15 C7 109.5 . . ?
H15b C15 C7 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C7 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H84 C84 C83 118.3(8) . . ?
C85 C84 C83 123.4(15) . . ?
C85 C84 H84 118.3(10) . . ?
H62a C62 C53 109.5 . . ?
H62b C62 C53 109.5 . . ?
H62b C62 H62a 109.5 . . ?
H62c C62 C53 109.5 . . ?
H62c C62 H62a 109.5 . . ?
H62c C62 H62b 109.5 . . ?
C28 C27 H27 118.4(9) . . ?
C26 C27 H27 118.4(10) . . ?
C26 C27 C28 123.2(15) . . ?
H69 C69 C70 121.5(10) . . ?
C68 C69 C70 117.1(15) . . ?
C68 C69 H69 121.5(10) . . ?
H17a C17 C10 109.5 . . ?
H17b C17 C10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H24 C24 C19 118.6(9) . . ?
C23 C24 C19 122.9(17) . . ?
C23 C24 H24 118.6(11) . . ?
H73 C73 C72 120.2(9) . . ?
C74 C73 C72 119.6(14) . . ?
C74 C73 H73 120.2(9) . . ?
H75 C75 C76 118.1(9) . . ?
C74 C75 C76 123.8(15) . . ?
C74 C75 H75 118.1(10) . . ?
C75 C74 C73 118.0(15) . . ?
H74 C74 C73 121.0(9) . . ?
H74 C74 C75 121.0(10) . . ?
C4 C5 C6 124.3(11) . . ?
H5 C5 C6 117.9(7) . . ?
H5 C5 C4 117.9(7) . . ?
H34 C34 C33 119.5(10) . . ?
C35 C34 C33 120.9(15) . . ?
C35 C34 H34 119.5(9) . . ?
C28 C29 H29 120.0(10) . . ?
C30 C29 H29 120.0(9) . . ?
C30 C29 C28 120.1(15) . . ?
H61a C61 C53 109.5 . . ?
H61b C61 C53 109.5 . . ?
H61b C61 H61a 109.5 . . ?
H61c C61 C53 109.5 . . ?
H61c C61 H61a 109.5 . . ?
H61c C61 H61b 109.5 . . ?
C29 C28 C27 119.5(14) . . ?
H28 C28 C27 120.2(9) . . ?
H28 C28 C29 120.2(10) . . ?
C29 C30 C25 120.1(13) . . ?
H30 C30 C25 119.9(7) . . ?
H30 C30 C29 119.9(9) . . ?
C27 C26 C25 119.3(14) . . ?
H26 C26 C25 120.3(8) . . ?
H26 C26 C27 120.3(10) . . ?
C80 C81 C82 121.7(13) . . ?
H81 C81 C82 119.2(8) . . ?
H81 C81 C80 119.2(8) . . ?
H63a C63 C56 109.5 . . ?
H63b C63 C56 109.5 . . ?
H63b C63 H63a 109.5 . . ?
H63c C63 C56 109.5 . . ?
H63c C63 H63a 109.5 . . ?
H63c C63 H63b 109.5 . . ?
H14a C14 C4 109.5 . . ?
H14b C14 C4 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C4 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H36 C36 C37 120.4(9) . . ?
C35 C36 C37 119.3(14) . . ?
C35 C36 H36 120.4(9) . . ?
H23 C23 C24 120.1(11) . . ?
C22 C23 C24 119.8(17) . . ?
C22 C23 H23 120.1(9) . . ?
H68 C68 C69 118.5(10) . . ?
C67 C68 C69 123.0(15) . . ?
C67 C68 H68 118.5(10) . . ?
C36 C35 C34 119.8(12) . . ?
H35 C35 C34 120.1(9) . . ?
H35 C35 C36 120.1(9) . . ?
H40 C40 C39 119.2(9) . . ?
C41 C40 C39 121.5(15) . . ?
C41 C40 H40 119.2(10) . . ?
H22 C22 C23 119.2(9) . . ?
C21 C22 C23 121.5(15) . . ?
C21 C22 H22 119.2(10) . . ?
C82 C77 P4 123.6(8) . . ?
C78 C77 P4 118.8(8) . . ?
C78 C77 C82 117.6(10) . . ?
C43 C38 P2 120.3(9) . . ?
C39 C38 P2 121.5(9) . . ?
C39 C38 C43 117.9(11) . . ?
C33 C32 P2 120.6(10) . . ?
C37 C32 P2 120.2(9) . . ?
C37 C32 C33 118.9(11) . . ?
H66 C66 C65 120.3(8) . . ?
C67 C66 C65 119.4(15) . . ?
C67 C66 H66 120.3(11) . . ?
C84 C85 C86 117.2(15) . . ?
H85 C85 C86 121.4(8) . . ?
H85 C85 C84 121.4(10) . . ?
C40 C41 C42 120.9(14) . . ?
H41 C41 C42 119.6(9) . . ?
H41 C41 C40 119.6(10) . . ?
C66 C67 C68 119.8(17) . . ?
H67 C67 C68 120.1(10) . . ?
H67 C67 C66 120.1(11) . . ?
C22 C21 C20 119.4(17) . . ?
H21 C21 C20 120.3(10) . . ?
H21 C21 C22 120.3(10) . . ?

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
Bi2 N6 C92 P4 0.7(6) . . . . ?
Bi2 N6 C58 C59 2.0(8) . . . . ?
Bi2 N6 C58 C57 -176.5(8) . . . . ?
Bi2 N5 C59 C54 166.5(7) . . . . ?
Bi2 N5 C59 C58 -23.1(8) . . . . ?
Bi2 N5 C47 C48 21.1(7) . . . . ?
Bi2 N5 C47 C52 -164.9(7) . . . . ?
Bi2 N4 C48 C47 -5.8(8) . . . . ?
Bi2 N4 C48 C49 174.4(7) . . . . ?
Bi2 N4 C64 P3 54.3(5) . . . . ?
Bi1 N3 C12 C11 -175.9(7) . . . . ?
Bi1 N3 C12 C13 4.6(7) . . . . ?
Bi1 N3 C31 P2 -53.1(5) . . . . ?
Bi1 N1 C2 C1 -1.9(8) . . . . ?
Bi1 N1 C2 C3 178.3(7) . . . . ?
Bi1 N1 C18 P1 5.5(6) . . . . ?
Bi1 N2 C1 C2 21.3(7) . . . . ?
Bi1 N2 C1 C6 -166.4(8) . . . . ?
Bi1 N2 C13 C12 -19.1(7) . . . . ?
Bi1 N2 C13 C8 164.4(7) . . . . ?
P4 C92 N6 C58 165.8(7) . . . . ?
P4 C83 C88 C87 177.1(10) . . . . ?
P4 C83 C84 C85 -177.1(13) . . . . ?
P4 C77 C82 C81 178.1(11) . . . . ?
P4 C77 C78 C79 -177.7(8) . . . . ?
P2 C31 N3 C12 112.5(8) . . . . ?
P2 C38 C43 C42 172.5(10) . . . . ?
P2 C38 C39 C40 -174.4(13) . . . . ?
P2 C32 C33 C34 173.4(10) . . . . ?
P2 C32 C37 C36 -173.5(10) . . . . ?
P3 C64 N4 C48 -115.1(7) . . . . ?
P3 C71 C72 C73 -175.3(9) . . . . ?
P3 C71 C76 C75 175.7(12) . . . . ?
P3 C65 C70 C69 -176.3(10) . . . . ?
P3 C65 C66 C67 176.2(12) . . . . ?
P1 C25 C30 C29 179.1(12) . . . . ?
P1 C25 C26 C27 -176.2(11) . . . . ?
P1 C19 C20 C21 174.9(11) . . . . ?
P1 C19 C24 C23 -176.0(10) . . . . ?
P1 C18 N1 C2 -160.1(8) . . . . ?
N6 C58 C59 N5 13.5(11) . . . . ?
N6 C58 C59 C54 -176.4(9) . . . . ?
N6 C58 C57 C56 176.1(13) . . . . ?
N3 C12 C11 C10 172.5(11) . . . . ?
N3 C12 C13 C8 -174.4(9) . . . . ?
N3 C12 C13 N2 9.0(10) . . . . ?
N1 C2 C1 C6 175.8(10) . . . . ?
N1 C2 C1 N2 -12.2(11) . . . . ?
N1 C2 C3 C4 -177.1(13) . . . . ?
N5 C59 C54 C53 -12.4(12) . . . . ?
N5 C59 C54 C55 168.5(11) . . . . ?
N5 C59 C58 C57 -167.8(10) . . . . ?
N5 C47 C48 N4 -9.8(11) . . . . ?
N5 C47 C48 C49 170.0(9) . . . . ?
N5 C47 C52 C53 9.5(12) . . . . ?
N5 C47 C52 C51 -173.2(11) . . . . ?
N4 C48 C47 C52 176.3(9) . . . . ?
N4 C48 C49 C50 -175.3(11) . . . . ?
C25 C30 C29 C28 -4.8(17) . . . . ?
C25 C26 C27 C28 -1.0(17) . . . . ?
C1 C2 C3 C4 3.1(13) . . . . ?
C1 C6 C7 C8 -26.8(11) . . . . ?
C1 C6 C7 C16 -150.3(11) . . . . ?
C1 C6 C7 C15 88.3(11) . . . . ?
C1 C6 C5 C4 -0.1(13) . . . . ?
C1 N2 C13 C12 170.2(10) . . . . ?
C1 N2 C13 C8 -6.3(11) . . . . ?
C48 C47 C52 C53 -176.9(11) . . . . ?
C48 C47 C52 C51 0.3(12) . . . . ?
C48 C49 C50 C51 -2.5(12) . . . . ?
C48 C49 C50 C60 176.2(10) . . . . ?
C12 C11 C10 C9 6.2(13) . . . . ?
C12 C11 C10 C17 -173.5(11) . . . . ?
C12 C13 C8 C7 174.2(9) . . . . ?
C12 C13 C8 C9 -2.2(12) . . . . ?
C54 C59 C58 C57 2.3(12) . . . . ?
C54 C53 C52 C47 -22.4(11) . . . . ?
C54 C53 C52 C51 160.6(10) . . . . ?
C54 C55 C56 C57 -0.3(15) . . . . ?
C54 C55 C56 C63 179.3(13) . . . . ?
C59 C58 C57 C56 -2.4(13) . . . . ?
C58 C57 C56 C55 1.5(14) . . . . ?
C58 C57 C56 C63 -178.1(12) . . . . ?
C11 C10 C9 C8 -2.0(14) . . . . ?
C83 C88 C87 C86 1.6(15) . . . . ?
C83 C84 C85 C86 -1.4(16) . . . . ?
C19 C20 C21 C22 3.3(16) . . . . ?
C19 C24 C23 C22 -1.2(16) . . . . ?
C8 C7 C6 C5 155.9(9) . . . . ?
C8 C9 C10 C17 177.7(12) . . . . ?
C47 C52 C53 C62 -152.2(11) . . . . ?
C47 C52 C53 C61 90.8(11) . . . . ?
C47 C52 C51 C50 2.4(12) . . . . ?
C33 C34 C35 C36 2.1(17) . . . . ?
C33 C32 C37 C36 0.3(13) . . . . ?
C71 C72 C73 C74 0.5(15) . . . . ?
C71 C76 C75 C74 -1.7(17) . . . . ?
C52 C51 C50 C49 -1.4(14) . . . . ?
C52 C51 C50 C60 180.0(12) . . . . ?
C43 C42 C41 C40 0.5(18) . . . . ?
C43 C38 C39 C40 -1.5(15) . . . . ?
C7 C6 C5 C4 177.3(12) . . . . ?
C79 C78 C77 C82 0.1(13) . . . . ?
C79 C80 C81 C82 3.5(16) . . . . ?
C2 C3 C4 C5 -0.6(13) . . . . ?
C2 C3 C4 C14 -179.7(13) . . . . ?
C72 C73 C74 C75 -2.3(16) . . . . ?
C65 C70 C69 C68 -0.0(15) . . . . ?
C65 C66 C67 C68 0.2(17) . . . . ?
C6 C5 C4 C3 -1.0(15) . . . . ?
C6 C5 C4 C14 178.1(14) . . . . ?
C70 C69 C68 C67 -1.5(18) . . . . ?
C76 C75 C74 C73 2.9(19) . . . . ?
C20 C21 C22 C23 -3.3(16) . . . . ?
C37 C36 C35 C34 -2.2(15) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C27 C28 C29 C30 5(2) . . . . ?
C69 C68 C67 C66 1(2) . . . . ?
C24 C23 C22 C21 2.3(16) . . . . ?

_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 -0.374 -0.500 0.000 989.3 183.0 '4 C7H8'
2 0.352 0.111 0.319 18.8 3.1 ?
3 0.648 0.889 0.681 18.8 3.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_restr_distance_atom_site_label_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
_restr_distance_diff
C71 C72 1 1.3950 0.0200 0.0209
C71 C76 1 1.3950 0.0200 0.0166
####################################################################### 
# 
# 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_mo_ja23_ja_ii_18_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2320297'
loop_
_audit_author_name
_audit_author_address
'Josh Abbenseth'
;Humboldt Universitaet zu Berlin
Germany
;
_audit_update_record             
;
2023-12-19 deposited with the CCDC.	2024-03-18 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_chemical_formula_moiety         'C43 H40 Bi N3 P2'
_chemical_formula_sum            'C43 H40 Bi N3 P2'
_chemical_formula_weight         869.745
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
Bi -4.02799 10.60765 33.36890 12.95100 16.58770 6.46920 0.70400 2.92380 8.79370
48.00930 13.57820 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.10265 0.09519 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.5454(10)
_cell_length_b                   14.8524(15)
_cell_length_c                   20.970(2)
_cell_angle_alpha                72.803(4)
_cell_angle_beta                 83.022(3)
_cell_angle_gamma                86.907(3)
_cell_volume                     3704.2(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9953
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.55
_cell_measurement_theta_min      2.20
_exptl_absorpt_coefficient_mu    4.880
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0708 after correction.
The Ratio of minimum to maximum transmission is 0.8356.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_description       plate
_exptl_crystal_F_000             1716.399
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0514
_diffrn_reflns_Laue_measured_fraction_full 0.9995
_diffrn_reflns_Laue_measured_fraction_max 0.9961
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            153010
_diffrn_reflns_point_group_measured_fraction_full 0.9995
_diffrn_reflns_point_group_measured_fraction_max 0.9961
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.99
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9961
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -16
_reflns_limit_k_max              19
_reflns_limit_k_min              -18
_reflns_limit_l_max              28
_reflns_limit_l_min              0
_reflns_number_gt                13910
_reflns_number_total             18487
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.0788
_refine_diff_density_min         -1.6544
_refine_diff_density_rms         0.2243
_refine_ls_d_res_high            0.7474
_refine_ls_d_res_low             10.2288
_refine_ls_goodness_of_fit_ref   1.0131
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    140
_refine_ls_number_parameters     891
_refine_ls_number_reflns         18487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.0131
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0332P)²+8.3695P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0870
_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:
 C74(H74a,H74b), C61(H61a,H61b), C31(H31a,H31b), C18(H18a,H18b)
2.b Aromatic/amide H refined with riding coordinates:
 C46(H46), C54(H54), C76(H76), C30(H30), C11(H11), C52(H52), C77(H77),
 C48(H48), C9(H9), C5(H5), C3(H3), C64(H64), C65(H65), C86(H86), C70(H70),
 C43(H43), C69(H69), C82(H82), C26(H26), C78(H78), C83(H83), C73(H73), C24(H24),
  C66(H66), C80(H80), C63(H63), C67(H67), C22(H22), C20(H20), C37(H37),
 C29(H29), C71(H71), C79(H79), C42(H42), C72(H72), C23(H23), C21(H21), C33(H33),
  C28(H28), C85(H85), C84(H84), C35(H35), C40(H40), C39(H39), C36(H36),
 C27(H27), C34(H34), C41(H41)
2.c Idealised Me refined as rotating group:
 C59(H59a,H59b,H59c), C58(H58a,H58b,H58c), C57(H57a,H57b,H57c), C15(H15a,H15b,
 H15c), C60(H60a,H60b,H60c), C17(H17a,H17b,H17c), C14(H14a,H14b,H14c), C16(H16a,
 H16b,H16c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Bi2 Bi 0.404102(13) 0.574968(12) 0.425276(9) 0.02011(5) Uani 1.000000 .
Bi1 Bi 0.561856(13) -0.018825(12) 0.097395(9) 0.02064(5) Uani 1.000000 .
P4 P 0.21520(9) 0.73746(8) 0.46375(6) 0.0176(2) Uani 1.000000 .
P2 P 0.61534(9) 0.15974(8) 0.15427(6) 0.0202(2) Uani 1.000000 .
P3 P 0.41128(9) 0.43459(8) 0.27312(6) 0.0210(2) Uani 1.000000 .
P1 P 0.69120(9) -0.30034(9) 0.15246(6) 0.0218(2) Uani 1.000000 .
N2 N 0.4012(3) -0.0547(3) 0.08342(18) 0.0180(8) Uani 1.000000 .
N5 N 0.5768(3) 0.5930(3) 0.41824(18) 0.0167(7) Uani 1.000000 .
N1 N 0.5719(3) -0.1604(3) 0.07430(19) 0.0185(8) Uani 1.000000 .
N4 N 0.4891(3) 0.4614(2) 0.38222(17) 0.0126(7) Uani 1.000000 .
N6 N 0.4322(3) 0.7028(2) 0.46194(18) 0.0161(7) Uani 1.000000 .
N3 N 0.4453(3) 0.0992(3) 0.11237(18) 0.0182(7) Uani 1.000000 .
C12 C 0.3418(3) 0.0920(3) 0.1018(2) 0.0169(8) Uani 1.000000 .
C1 C 0.3859(3) -0.1383(3) 0.0708(2) 0.0171(8) Uani 1.000000 .
C13 C 0.3171(3) 0.0078(3) 0.0868(2) 0.0172(8) Uani 1.000000 .
C44 C 0.6465(3) 0.5347(3) 0.3927(2) 0.0174(9) Uani 1.000000 .
C2 C 0.4790(3) -0.1966(3) 0.0670(2) 0.0189(9) Uani 1.000000 .
C46 C 0.6668(4) 0.4066(3) 0.3416(2) 0.0209(9) Uani 1.000000 .
H46 H 0.6366(4) 0.3615(3) 0.3254(2) 0.0250(11) Uiso 1.000000 R
C54 C 0.5715(3) 0.7936(3) 0.4876(2) 0.0186(9) Uani 1.000000 .
H54 H 0.5203(3) 0.8338(3) 0.5034(2) 0.0223(10) Uiso 1.000000 R
C55 C 0.5360(3) 0.7212(3) 0.4646(2) 0.0171(8) Uani 1.000000 .
C45 C 0.5986(3) 0.4646(3) 0.3716(2) 0.0180(9) Uani 1.000000 .
C76 C 0.2934(4) 0.8552(3) 0.3352(2) 0.0244(10) Uani 1.000000 .
H76 H 0.3623(4) 0.8286(3) 0.3448(2) 0.0293(12) Uiso 1.000000 R
C75 C 0.2052(3) 0.8299(3) 0.3845(2) 0.0198(9) Uani 1.000000 .
C30 C 0.6281(4) -0.2218(4) 0.2563(2) 0.0271(11) Uani 1.000000 .
H30 H 0.5724(4) -0.2665(4) 0.2680(2) 0.0326(13) Uiso 1.000000 R
C56 C 0.6156(3) 0.6624(3) 0.4410(2) 0.0167(8) Uani 1.000000 .
C49 C 0.7589(3) 0.5418(3) 0.3881(2) 0.0172(8) Uani 1.000000 .
C11 C 0.2578(3) 0.1578(3) 0.1052(2) 0.0194(9) Uani 1.000000 .
H11 H 0.2721(3) 0.2143(3) 0.1149(2) 0.0233(11) Uiso 1.000000 R
C74 C 0.3479(3) 0.7605(3) 0.4858(2) 0.0200(9) Uani 1.000000 .
H74a H 0.3648(3) 0.8279(3) 0.4654(2) 0.0240(11) Uiso 1.000000 R
H74b H 0.3451(3) 0.7463(3) 0.5351(2) 0.0240(11) Uiso 1.000000 R
C8 C 0.2123(3) -0.0093(3) 0.0754(2) 0.0184(9) Uani 1.000000 .
C61 C 0.4339(4) 0.3916(3) 0.3641(2) 0.0199(9) Uani 1.000000 .
H61a H 0.3640(4) 0.3783(3) 0.3922(2) 0.0239(11) Uiso 1.000000 R
H61b H 0.4771(4) 0.3323(3) 0.3726(2) 0.0239(11) Uiso 1.000000 R
C47 C 0.7774(4) 0.4143(3) 0.3354(2) 0.0206(9) Uani 1.000000 .
C52 C 0.7552(3) 0.7471(3) 0.4643(2) 0.0206(9) Uani 1.000000 .
H52 H 0.8295(3) 0.7561(3) 0.4649(2) 0.0248(11) Uiso 1.000000 R
C25 C 0.7042(4) -0.2193(4) 0.2021(2) 0.0255(10) Uani 1.000000 .
C51 C 0.7252(3) 0.6757(3) 0.4406(2) 0.0184(9) Uani 1.000000 .
C31 C 0.4775(3) 0.1828(3) 0.1276(2) 0.0221(9) Uani 1.000000 .
H31a H 0.4269(3) 0.1957(3) 0.1641(2) 0.0266(11) Uiso 1.000000 R
H31b H 0.4774(3) 0.2384(3) 0.0874(2) 0.0266(11) Uiso 1.000000 R
C50 C 0.8097(3) 0.6154(3) 0.4123(2) 0.0184(9) Uani 1.000000 .
C53 C 0.6796(3) 0.8067(3) 0.4874(2) 0.0192(9) Uani 1.000000 .
C77 C 0.2814(4) 0.9180(3) 0.2732(2) 0.0264(10) Uani 1.000000 .
H77 H 0.3422(4) 0.9341(3) 0.2406(2) 0.0317(12) Uiso 1.000000 R
C48 C 0.8214(4) 0.4802(3) 0.3605(2) 0.0201(9) Uani 1.000000 .
H48 H 0.8973(4) 0.4825(3) 0.3584(2) 0.0242(11) Uiso 1.000000 R
C7 C 0.1855(3) -0.1000(3) 0.0609(2) 0.0209(9) Uani 1.000000 .
C9 C 0.1333(3) 0.0589(3) 0.0798(2) 0.0212(9) Uani 1.000000 .
H9 H 0.0622(3) 0.0490(3) 0.0725(2) 0.0255(11) Uiso 1.000000 R
C5 C 0.2772(4) -0.2530(3) 0.0514(2) 0.0232(10) Uani 1.000000 .
H5 H 0.2094(4) -0.2721(3) 0.0447(2) 0.0278(12) Uiso 1.000000 R
C18 C 0.6722(3) -0.2113(3) 0.0700(2) 0.0187(9) Uani 1.000000 .
H18a H 0.7322(3) -0.1666(3) 0.0570(2) 0.0224(11) Uiso 1.000000 R
H18b H 0.6731(3) -0.2437(3) 0.0349(2) 0.0224(11) Uiso 1.000000 R
C6 C 0.2847(3) -0.1659(3) 0.0615(2) 0.0191(9) Uani 1.000000 .
C19 C 0.8324(4) -0.3359(3) 0.1377(2) 0.0218(9) Uani 1.000000 .
C68 C 0.3203(4) 0.5348(3) 0.2771(2) 0.0227(10) Uani 1.000000 .
C59 C 0.8787(3) 0.6815(3) 0.3522(2) 0.0234(10) Uani 1.000000 .
H59a H 0.919(2) 0.7235(16) 0.3682(3) 0.0351(14) Uiso 1.000000 GR
H59b H 0.9288(18) 0.6437(3) 0.3305(10) 0.0351(14) Uiso 1.000000 GR
H59c H 0.8317(4) 0.7191(17) 0.3197(8) 0.0351(14) Uiso 1.000000 GR
C3 C 0.4666(4) -0.2853(3) 0.0572(2) 0.0218(9) Uani 1.000000 .
H3 H 0.5275(4) -0.3256(3) 0.0551(2) 0.0261(11) Uiso 1.000000 R
C81 C 0.1254(3) 0.7903(3) 0.5191(2) 0.0190(9) Uani 1.000000 .
C64 C 0.2651(4) 0.1874(3) 0.2858(2) 0.0253(10) Uani 1.000000 .
H64 H 0.2789(4) 0.1218(3) 0.3040(2) 0.0303(12) Uiso 1.000000 R
C65 C 0.1774(4) 0.2174(4) 0.2509(2) 0.0257(10) Uani 1.000000 .
H65 H 0.1312(4) 0.1728(4) 0.2446(2) 0.0308(12) Uiso 1.000000 R
C86 C 0.1420(4) 0.8798(3) 0.5244(2) 0.0232(10) Uani 1.000000 .
H86 H 0.2035(4) 0.9141(3) 0.5003(2) 0.0278(11) Uiso 1.000000 R
C4 C 0.3665(4) -0.3143(3) 0.0505(2) 0.0229(10) Uani 1.000000 .
C70 C 0.1644(4) 0.6014(4) 0.3262(3) 0.0287(11) Uani 1.000000 .
H70 H 0.1030(4) 0.5943(4) 0.3584(3) 0.0344(13) Uiso 1.000000 R
C43 C 0.5072(4) 0.0644(3) 0.2793(2) 0.0232(10) Uani 1.000000 .
H43 H 0.4621(4) 0.0427(3) 0.2539(2) 0.0278(12) Uiso 1.000000 R
C69 C 0.2279(3) 0.5242(3) 0.3228(2) 0.0231(10) Uani 1.000000 .
H69 H 0.2088(3) 0.4635(3) 0.3516(2) 0.0278(12) Uiso 1.000000 R
C82 C 0.0335(4) 0.7420(3) 0.5544(2) 0.0223(9) Uani 1.000000 .
H82 H 0.0211(4) 0.6809(3) 0.5514(2) 0.0268(11) Uiso 1.000000 R
C58 C 0.8819(4) 0.5637(3) 0.4672(2) 0.0249(10) Uani 1.000000 .
H58a H 0.916(2) 0.6101(4) 0.4825(12) 0.0374(15) Uiso 1.000000 GR
H58b H 0.8380(6) 0.5220(18) 0.5051(7) 0.0374(15) Uiso 1.000000 GR
H58c H 0.9372(17) 0.5264(19) 0.4487(5) 0.0374(15) Uiso 1.000000 GR
C57 C 0.8483(4) 0.3539(4) 0.3007(2) 0.0267(10) Uani 1.000000 .
H57a H 0.9237(4) 0.3680(17) 0.3005(15) 0.0400(16) Uiso 1.000000 GR
H57b H 0.836(2) 0.2872(4) 0.3247(10) 0.0400(16) Uiso 1.000000 GR
H57c H 0.8314(19) 0.3671(17) 0.2544(6) 0.0400(16) Uiso 1.000000 GR
C26 C 0.7848(4) -0.1533(3) 0.1860(2) 0.0256(10) Uani 1.000000 .
H26 H 0.8372(4) -0.1506(3) 0.1488(2) 0.0307(12) Uiso 1.000000 R
C15 C 0.1452(4) -0.0754(4) -0.0084(3) 0.0292(11) Uani 1.000000 .
H15a H 0.123(3) -0.1330(5) -0.0164(8) 0.0437(17) Uiso 1.000000 GR
H15b H 0.0841(18) -0.0311(19) -0.0102(6) 0.0437(17) Uiso 1.000000 GR
H15c H 0.2031(9) -0.046(2) -0.0430(3) 0.0437(17) Uiso 1.000000 GR
C78 C 0.1825(4) 0.9576(3) 0.2579(2) 0.0282(11) Uani 1.000000 .
H78 H 0.1748(4) 1.0009(3) 0.2151(2) 0.0338(13) Uiso 1.000000 R
C38 C 0.5877(4) 0.1280(3) 0.2459(2) 0.0215(9) Uani 1.000000 .
C83 C -0.0395(4) 0.7822(4) 0.5935(2) 0.0258(10) Uani 1.000000 .
H83 H -0.1018(4) 0.7490(4) 0.6170(2) 0.0309(12) Uiso 1.000000 R
C73 C 0.3469(4) 0.6226(3) 0.2348(2) 0.0254(10) Uani 1.000000 .
H73 H 0.4101(4) 0.6301(3) 0.2039(2) 0.0305(12) Uiso 1.000000 R
C24 C 0.8813(4) -0.3873(4) 0.1937(3) 0.0308(11) Uani 1.000000 .
H24 H 0.8441(4) -0.3965(4) 0.2374(3) 0.0370(14) Uiso 1.000000 R
C66 C 0.1568(4) 0.3130(4) 0.2250(2) 0.0279(11) Uani 1.000000 .
H66 H 0.0959(4) 0.3340(4) 0.2014(2) 0.0335(13) Uiso 1.000000 R
C32 C 0.6687(4) 0.2772(3) 0.1362(2) 0.0225(9) Uani 1.000000 .
C80 C 0.1054(4) 0.8702(3) 0.3686(2) 0.0249(10) Uani 1.000000 .
H80 H 0.0444(4) 0.8544(3) 0.4011(2) 0.0299(12) Uiso 1.000000 R
C63 C 0.3337(4) 0.2521(3) 0.2947(2) 0.0238(10) Uani 1.000000 .
H63 H 0.3940(4) 0.2303(3) 0.3187(2) 0.0286(12) Uiso 1.000000 R
C10 C 0.1549(4) 0.1412(3) 0.0947(2) 0.0217(9) Uani 1.000000 .
C60 C 0.7165(4) 0.8855(3) 0.5108(3) 0.0277(11) Uani 1.000000 .
H60a H 0.7860(13) 0.8680(10) 0.5284(16) 0.0415(16) Uiso 1.000000 GR
H60b H 0.724(3) 0.9431(7) 0.4730(5) 0.0415(16) Uiso 1.000000 GR
H60c H 0.6636(14) 0.8964(16) 0.5463(12) 0.0415(16) Uiso 1.000000 GR
C67 C 0.2247(4) 0.3783(4) 0.2333(3) 0.0283(11) Uani 1.000000 .
H67 H 0.2102(4) 0.4437(4) 0.2149(3) 0.0339(13) Uiso 1.000000 R
C22 C 1.0387(4) -0.4152(4) 0.1238(3) 0.0293(11) Uani 1.000000 .
H22 H 1.1080(4) -0.4431(4) 0.1190(3) 0.0351(13) Uiso 1.000000 R
C20 C 0.8895(4) -0.3227(3) 0.0741(2) 0.0246(10) Uani 1.000000 .
H20 H 0.8588(4) -0.2857(3) 0.0353(2) 0.0295(12) Uiso 1.000000 R
C37 C 0.6093(4) 0.3532(3) 0.1501(3) 0.0282(11) Uani 1.000000 .
H37 H 0.5357(4) 0.3457(3) 0.1674(3) 0.0339(13) Uiso 1.000000 R
C62 C 0.3150(4) 0.3484(3) 0.2688(2) 0.0224(9) Uani 1.000000 .
C29 C 0.6331(5) -0.1594(4) 0.2937(3) 0.0341(12) Uani 1.000000 .
H29 H 0.5803(5) -0.1613(4) 0.3305(3) 0.0409(15) Uiso 1.000000 R
C71 C 0.1901(4) 0.6897(4) 0.2824(3) 0.0316(12) Uani 1.000000 .
H71 H 0.1448(4) 0.7427(4) 0.2835(3) 0.0379(14) Uiso 1.000000 R
C79 C 0.0938(4) 0.9334(4) 0.3059(3) 0.0289(11) Uani 1.000000 .
H79 H 0.0251(4) 0.9601(4) 0.2957(3) 0.0347(13) Uiso 1.000000 R
C42 C 0.4918(4) 0.0325(4) 0.3485(3) 0.0279(11) Uani 1.000000 .
H42 H 0.4364(4) -0.0106(4) 0.3704(3) 0.0335(13) Uiso 1.000000 R
C72 C 0.2817(5) 0.7002(4) 0.2372(3) 0.0366(13) Uani 1.000000 .
H72 H 0.3001(5) 0.7608(4) 0.2078(3) 0.0439(15) Uiso 1.000000 R
C23 C 0.9841(4) -0.4254(4) 0.1864(3) 0.0343(12) Uani 1.000000 .
H23 H 1.0171(4) -0.4590(4) 0.2252(3) 0.0412(15) Uiso 1.000000 R
C21 C 0.9905(4) -0.3632(4) 0.0676(3) 0.0291(11) Uani 1.000000 .
H21 H 1.0275(4) -0.3554(4) 0.0241(3) 0.0349(13) Uiso 1.000000 R
C17 C 0.0636(4) 0.2100(4) 0.1016(2) 0.0259(10) Uani 1.000000 .
H17a H 0.0138(14) 0.2125(18) 0.0685(11) 0.0389(15) Uiso 1.000000 GR
H17b H 0.0254(17) 0.1891(13) 0.1469(6) 0.0389(15) Uiso 1.000000 GR
H17c H 0.0925(4) 0.2728(6) 0.0938(16) 0.0389(15) Uiso 1.000000 GR
C33 C 0.7768(4) 0.2894(4) 0.1120(2) 0.0283(11) Uani 1.000000 .
H33 H 0.8181(4) 0.2386(4) 0.1023(2) 0.0340(13) Uiso 1.000000 R
C14 C 0.3537(4) -0.4113(4) 0.0436(3) 0.0317(11) Uani 1.000000 .
H14a H 0.4194(12) -0.4297(11) 0.0197(16) 0.0476(17) Uiso 1.000000 GR
H14b H 0.341(3) -0.4566(6) 0.0883(3) 0.0476(17) Uiso 1.000000 GR
H14c H 0.2929(18) -0.4106(7) 0.0182(16) 0.0476(17) Uiso 1.000000 GR
C28 C 0.7153(5) -0.0937(4) 0.2776(3) 0.0356(13) Uani 1.000000 .
H28 H 0.7194(5) -0.0516(4) 0.3035(3) 0.0428(16) Uiso 1.000000 R
C85 C 0.0691(4) 0.9193(4) 0.5647(3) 0.0281(11) Uani 1.000000 .
H85 H 0.0817(4) 0.9797(4) 0.5689(3) 0.0337(13) Uiso 1.000000 R
C84 C -0.0213(4) 0.8708(4) 0.5984(2) 0.0266(10) Uani 1.000000 .
H84 H -0.0715(4) 0.8983(4) 0.6252(2) 0.0319(12) Uiso 1.000000 R
C35 C 0.7655(5) 0.4492(4) 0.1150(3) 0.0377(13) Uani 1.000000 .
H35 H 0.7987(5) 0.5079(4) 0.1077(3) 0.0452(16) Uiso 1.000000 R
C40 C 0.6378(4) 0.1272(4) 0.3543(3) 0.0354(12) Uani 1.000000 .
H40 H 0.6821(4) 0.1491(4) 0.3801(3) 0.0424(15) Uiso 1.000000 R
C39 C 0.6533(4) 0.1588(4) 0.2845(3) 0.0295(11) Uani 1.000000 .
H39 H 0.7090(4) 0.2017(4) 0.2627(3) 0.0354(13) Uiso 1.000000 R
C16 C 0.0958(4) -0.1499(4) 0.1147(3) 0.0309(11) Uani 1.000000 .
H16a H 0.078(2) -0.2089(13) 0.1067(11) 0.0463(17) Uiso 1.000000 GR
H16b H 0.1202(11) -0.164(2) 0.1594(3) 0.0463(17) Uiso 1.000000 GR
H16c H 0.0316(10) -0.1089(11) 0.1124(12) 0.0463(17) Uiso 1.000000 GR
C36 C 0.6571(5) 0.4389(4) 0.1390(3) 0.0374(13) Uani 1.000000 .
H36 H 0.6162(5) 0.4906(4) 0.1476(3) 0.0449(15) Uiso 1.000000 R
C27 C 0.7901(4) -0.0915(4) 0.2232(3) 0.0324(12) Uani 1.000000 .
H27 H 0.8459(4) -0.0469(4) 0.2113(3) 0.0389(14) Uiso 1.000000 R
C34 C 0.8247(4) 0.3751(4) 0.1018(3) 0.0377(13) Uani 1.000000 .
H34 H 0.8988(4) 0.3826(4) 0.0856(3) 0.0453(16) Uiso 1.000000 R
C41 C 0.5576(4) 0.0635(4) 0.3860(3) 0.0306(11) Uani 1.000000 .
H41 H 0.5475(4) 0.0410(4) 0.4337(3) 0.0367(13) Uiso 1.000000 R


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
Bi2 N5 2.180(3) . ?
Bi2 N4 2.296(3) . ?
Bi2 N6 2.307(3) . ?
Bi1 N2 2.186(3) . ?
Bi1 N1 2.287(4) . ?
Bi1 N3 2.290(4) . ?
P4 C75 1.829(5) . ?
P4 C74 1.856(4) . ?
P4 C81 1.833(5) . ?
P2 C31 1.864(4) . ?
P2 C38 1.831(5) . ?
P2 C32 1.819(5) . ?
P3 C61 1.876(4) . ?
P3 C68 1.842(5) . ?
P3 C62 1.835(5) . ?
P1 C25 1.833(5) . ?
P1 C18 1.873(4) . ?
P1 C19 1.837(5) . ?
N2 C1 1.372(6) . ?
N2 C13 1.376(5) . ?
N5 C44 1.371(5) . ?
N5 C56 1.389(5) . ?
N1 C2 1.353(5) . ?
N1 C18 1.440(5) . ?
N4 C45 1.365(5) . ?
N4 C61 1.439(5) . ?
N6 C55 1.355(5) . ?
N6 C74 1.459(5) . ?
N3 C12 1.359(5) . ?
N3 C31 1.459(6) . ?
C12 C13 1.433(6) . ?
C12 C11 1.408(6) . ?
C1 C2 1.424(6) . ?
C1 C6 1.407(6) . ?
C13 C8 1.414(6) . ?
C44 C45 1.431(6) . ?
C44 C49 1.410(6) . ?
C2 C3 1.413(6) . ?
C46 H46 0.9500 . ?
C46 C45 1.406(6) . ?
C46 C47 1.385(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.413(6) . ?
C54 C53 1.380(6) . ?
C55 C56 1.430(6) . ?
C76 H76 0.9500 . ?
C76 C75 1.403(6) . ?
C76 C77 1.379(7) . ?
C75 C80 1.393(6) . ?
C30 H30 0.9500 . ?
C30 C25 1.386(7) . ?
C30 C29 1.387(7) . ?
C56 C51 1.398(6) . ?
C49 C50 1.530(6) . ?
C49 C48 1.383(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.383(6) . ?
C74 H74a 0.9900 . ?
C74 H74b 0.9900 . ?
C8 C7 1.529(6) . ?
C8 C9 1.393(6) . ?
C61 H61a 0.9900 . ?
C61 H61b 0.9900 . ?
C47 C48 1.404(6) . ?
C47 C57 1.505(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.384(6) . ?
C52 C53 1.404(6) . ?
C25 C26 1.389(7) . ?
C51 C50 1.529(6) . ?
C31 H31a 0.9900 . ?
C31 H31b 0.9900 . ?
C50 C59 1.548(6) . ?
C50 C58 1.546(6) . ?
C53 C60 1.510(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.377(7) . ?
C48 H48 0.9500 . ?
C7 C6 1.540(6) . ?
C7 C15 1.532(6) . ?
C7 C16 1.543(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.382(6) . ?
C5 C4 1.407(6) . ?
C18 H18a 0.9900 . ?
C18 H18b 0.9900 . ?
C19 C24 1.391(6) . ?
C19 C20 1.399(6) . ?
C68 C69 1.395(6) . ?
C68 C73 1.374(7) . ?
C59 H59a 0.9800 . ?
C59 H59b 0.9800 . ?
C59 H59c 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.385(6) . ?
C81 C86 1.394(6) . ?
C81 C82 1.400(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(7) . ?
C64 C63 1.390(6) . ?
C65 H65 0.9500 . ?
C65 C66 1.384(7) . ?
C86 H86 0.9500 . ?
C86 C85 1.395(6) . ?
C4 C14 1.508(7) . ?
C70 H70 0.9500 . ?
C70 C69 1.374(7) . ?
C70 C71 1.388(7) . ?
C43 H43 0.9500 . ?
C43 C38 1.394(6) . ?
C43 C42 1.379(7) . ?
C69 H69 0.9500 . ?
C82 H82 0.9500 . ?
C82 C83 1.385(6) . ?
C58 H58a 0.9800 . ?
C58 H58b 0.9800 . ?
C58 H58c 0.9800 . ?
C57 H57a 0.9800 . ?
C57 H57b 0.9800 . ?
C57 H57c 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.376(7) . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C78 H78 0.9500 . ?
C78 C79 1.392(7) . ?
C38 C39 1.400(6) . ?
C83 H83 0.9500 . ?
C83 C84 1.383(7) . ?
C73 H73 0.9500 . ?
C73 C72 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C23 1.390(7) . ?
C66 H66 0.9500 . ?
C66 C67 1.386(7) . ?
C32 C37 1.403(6) . ?
C32 C33 1.390(6) . ?
C80 H80 0.9500 . ?
C80 C79 1.391(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.389(6) . ?
C10 C17 1.516(6) . ?
C60 H60a 0.9800 . ?
C60 H60b 0.9800 . ?
C60 H60c 0.9800 . ?
C67 H67 0.9500 . ?
C67 C62 1.411(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.375(7) . ?
C22 C21 1.391(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(7) . ?
C37 H37 0.9500 . ?
C37 C36 1.380(7) . ?
C29 H29 0.9500 . ?
C29 C28 1.399(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.383(8) . ?
C79 H79 0.9500 . ?
C42 H42 0.9500 . ?
C42 C41 1.388(7) . ?
C72 H72 0.9500 . ?
C23 H23 0.9500 . ?
C21 H21 0.9500 . ?
C17 H17a 0.9800 . ?
C17 H17b 0.9800 . ?
C17 H17c 0.9800 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(7) . ?
C14 H14a 0.9800 . ?
C14 H14b 0.9800 . ?
C14 H14c 0.9800 . ?
C28 H28 0.9500 . ?
C28 C27 1.379(8) . ?
C85 H85 0.9500 . ?
C85 C84 1.377(7) . ?
C84 H84 0.9500 . ?
C35 H35 0.9500 . ?
C35 C36 1.392(8) . ?
C35 C34 1.371(8) . ?
C40 H40 0.9500 . ?
C40 C39 1.392(7) . ?
C40 C41 1.385(8) . ?
C39 H39 0.9500 . ?
C16 H16a 0.9800 . ?
C16 H16b 0.9800 . ?
C16 H16c 0.9800 . ?
C36 H36 0.9500 . ?
C27 H27 0.9500 . ?
C34 H34 0.9500 . ?
C41 H41 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
N4 Bi2 N5 71.89(13) . . ?
N6 Bi2 N5 71.92(13) . . ?
N6 Bi2 N4 143.79(12) . . ?
N1 Bi1 N2 71.29(13) . . ?
N3 Bi1 N2 72.03(13) . . ?
N3 Bi1 N1 143.32(12) . . ?
C74 P4 C75 102.1(2) . . ?
C81 P4 C75 98.6(2) . . ?
C81 P4 C74 100.60(19) . . ?
C38 P2 C31 101.9(2) . . ?
C32 P2 C31 103.5(2) . . ?
C32 P2 C38 100.6(2) . . ?
C68 P3 C61 98.1(2) . . ?
C62 P3 C61 101.1(2) . . ?
C62 P3 C68 100.7(2) . . ?
C18 P1 C25 98.8(2) . . ?
C19 P1 C25 100.5(2) . . ?
C19 P1 C18 101.16(19) . . ?
C1 N2 Bi1 119.7(3) . . ?
C13 N2 Bi1 119.2(3) . . ?
C13 N2 C1 121.0(4) . . ?
C44 N5 Bi2 119.9(3) . . ?
C56 N5 Bi2 119.6(3) . . ?
C56 N5 C44 120.4(3) . . ?
C2 N1 Bi1 117.4(3) . . ?
C18 N1 Bi1 121.8(3) . . ?
C18 N1 C2 120.8(4) . . ?
C45 N4 Bi2 116.2(3) . . ?
C61 N4 Bi2 124.0(3) . . ?
C61 N4 C45 119.8(3) . . ?
C55 N6 Bi2 116.1(3) . . ?
C74 N6 Bi2 125.3(3) . . ?
C74 N6 C55 118.5(4) . . ?
C12 N3 Bi1 116.5(3) . . ?
C31 N3 Bi1 124.0(3) . . ?
C31 N3 C12 119.3(4) . . ?
C13 C12 N3 115.7(4) . . ?
C11 C12 N3 126.4(4) . . ?
C11 C12 C13 117.9(4) . . ?
C2 C1 N2 116.2(4) . . ?
C6 C1 N2 122.7(4) . . ?
C6 C1 C2 121.1(4) . . ?
C12 C13 N2 116.3(4) . . ?
C8 C13 N2 122.0(4) . . ?
C8 C13 C12 121.6(4) . . ?
C45 C44 N5 116.1(4) . . ?
C49 C44 N5 122.5(4) . . ?
C49 C44 C45 121.4(4) . . ?
C1 C2 N1 115.3(4) . . ?
C3 C2 N1 126.4(4) . . ?
C3 C2 C1 118.3(4) . . ?
C45 C46 H46 119.4(3) . . ?
C47 C46 H46 119.4(3) . . ?
C47 C46 C45 121.1(4) . . ?
C55 C54 H54 119.5(2) . . ?
C53 C54 H54 119.5(3) . . ?
C53 C54 C55 120.9(4) . . ?
C54 C55 N6 125.7(4) . . ?
C56 C55 N6 116.4(4) . . ?
C56 C55 C54 117.8(4) . . ?
C44 C45 N4 115.8(4) . . ?
C46 C45 N4 126.2(4) . . ?
C46 C45 C44 118.0(4) . . ?
C75 C76 H76 119.5(3) . . ?
C77 C76 H76 119.5(3) . . ?
C77 C76 C75 120.9(5) . . ?
C76 C75 P4 122.0(3) . . ?
C80 C75 P4 119.7(4) . . ?
C80 C75 C76 117.9(4) . . ?
C25 C30 H30 119.9(3) . . ?
C29 C30 H30 119.9(3) . . ?
C29 C30 C25 120.3(5) . . ?
C55 C56 N5 115.7(4) . . ?
C51 C56 N5 122.8(4) . . ?
C51 C56 C55 121.4(4) . . ?
C50 C49 C44 121.1(4) . . ?
C48 C49 C44 117.5(4) . . ?
C48 C49 C50 121.4(4) . . ?
H11 C11 C12 119.6(2) . . ?
C10 C11 C12 120.8(4) . . ?
C10 C11 H11 119.6(3) . . ?
N6 C74 P4 111.0(3) . . ?
H74a C74 P4 109.44(15) . . ?
H74a C74 N6 109.4(2) . . ?
H74b C74 P4 109.44(14) . . ?
H74b C74 N6 109.4(2) . . ?
H74b C74 H74a 108.0 . . ?
C7 C8 C13 121.6(4) . . ?
C9 C8 C13 117.2(4) . . ?
C9 C8 C7 121.1(4) . . ?
N4 C61 P3 110.3(3) . . ?
H61a C61 P3 109.59(14) . . ?
H61a C61 N4 109.6(2) . . ?
H61b C61 P3 109.59(14) . . ?
H61b C61 N4 109.6(2) . . ?
H61b C61 H61a 108.1 . . ?
C48 C47 C46 119.0(4) . . ?
C57 C47 C46 119.9(4) . . ?
C57 C47 C48 121.1(4) . . ?
C51 C52 H52 118.9(3) . . ?
C53 C52 H52 118.9(3) . . ?
C53 C52 C51 122.1(4) . . ?
C30 C25 P1 118.6(4) . . ?
C26 C25 P1 122.7(4) . . ?
C26 C25 C30 118.7(5) . . ?
C52 C51 C56 118.2(4) . . ?
C50 C51 C56 121.0(4) . . ?
C50 C51 C52 120.8(4) . . ?
N3 C31 P2 107.7(3) . . ?
H31a C31 P2 110.17(15) . . ?
H31a C31 N3 110.2(2) . . ?
H31b C31 P2 110.17(15) . . ?
H31b C31 N3 110.2(2) . . ?
H31b C31 H31a 108.5 . . ?
C51 C50 C49 112.1(3) . . ?
C59 C50 C49 108.8(4) . . ?
C59 C50 C51 108.2(4) . . ?
C58 C50 C49 108.5(4) . . ?
C58 C50 C51 109.5(4) . . ?
C58 C50 C59 109.7(4) . . ?
C52 C53 C54 119.5(4) . . ?
C60 C53 C54 120.4(4) . . ?
C60 C53 C52 120.1(4) . . ?
H77 C77 C76 119.6(3) . . ?
C78 C77 C76 120.8(5) . . ?
C78 C77 H77 119.6(3) . . ?
C47 C48 C49 122.8(4) . . ?
H48 C48 C49 118.6(3) . . ?
H48 C48 C47 118.6(3) . . ?
C6 C7 C8 111.4(3) . . ?
C15 C7 C8 109.3(4) . . ?
C15 C7 C6 108.7(4) . . ?
C16 C7 C8 108.3(4) . . ?
C16 C7 C6 110.0(4) . . ?
C16 C7 C15 109.1(4) . . ?
H9 C9 C8 118.8(3) . . ?
C10 C9 C8 122.4(4) . . ?
C10 C9 H9 118.8(3) . . ?
C6 C5 H5 118.8(3) . . ?
C4 C5 H5 118.8(3) . . ?
C4 C5 C6 122.4(4) . . ?
N1 C18 P1 110.7(3) . . ?
H18a C18 P1 109.50(14) . . ?
H18a C18 N1 109.5(2) . . ?
H18b C18 P1 109.50(14) . . ?
H18b C18 N1 109.5(2) . . ?
H18b C18 H18a 108.1 . . ?
C7 C6 C1 121.1(4) . . ?
C5 C6 C1 118.1(4) . . ?
C5 C6 C7 120.8(4) . . ?
C24 C19 P1 116.8(4) . . ?
C20 C19 P1 124.4(3) . . ?
C20 C19 C24 118.5(4) . . ?
C69 C68 P3 121.9(4) . . ?
C73 C68 P3 118.3(4) . . ?
C73 C68 C69 119.8(4) . . ?
H59a C59 C50 109.5 . . ?
H59b C59 C50 109.5 . . ?
H59b C59 H59a 109.5 . . ?
H59c C59 C50 109.5 . . ?
H59c C59 H59a 109.5 . . ?
H59c C59 H59b 109.5 . . ?
H3 C3 C2 119.6(3) . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6(3) . . ?
C86 C81 P4 122.2(3) . . ?
C82 C81 P4 119.1(3) . . ?
C82 C81 C86 118.6(4) . . ?
C65 C64 H64 119.7(3) . . ?
C63 C64 H64 119.7(3) . . ?
C63 C64 C65 120.6(5) . . ?
H65 C65 C64 120.2(3) . . ?
C66 C65 C64 119.6(4) . . ?
C66 C65 H65 120.2(3) . . ?
H86 C86 C81 119.8(3) . . ?
C85 C86 C81 120.4(4) . . ?
C85 C86 H86 119.8(3) . . ?
C3 C4 C5 119.2(4) . . ?
C14 C4 C5 120.7(4) . . ?
C14 C4 C3 120.0(4) . . ?
C69 C70 H70 120.0(3) . . ?
C71 C70 H70 120.0(3) . . ?
C71 C70 C69 120.0(5) . . ?
C38 C43 H43 119.4(3) . . ?
C42 C43 H43 119.4(3) . . ?
C42 C43 C38 121.2(4) . . ?
C70 C69 C68 120.2(5) . . ?
H69 C69 C68 119.9(3) . . ?
H69 C69 C70 119.9(3) . . ?
H82 C82 C81 119.6(3) . . ?
C83 C82 C81 120.7(4) . . ?
C83 C82 H82 119.6(3) . . ?
H58a C58 C50 109.5 . . ?
H58b C58 C50 109.5 . . ?
H58b C58 H58a 109.5 . . ?
H58c C58 C50 109.5 . . ?
H58c C58 H58a 109.5 . . ?
H58c C58 H58b 109.5 . . ?
H57a C57 C47 109.5 . . ?
H57b C57 C47 109.5 . . ?
H57b C57 H57a 109.5 . . ?
H57c C57 C47 109.5 . . ?
H57c C57 H57a 109.5 . . ?
H57c C57 H57b 109.5 . . ?
H26 C26 C25 119.5(3) . . ?
C27 C26 C25 121.0(5) . . ?
C27 C26 H26 119.5(3) . . ?
H15a C15 C7 109.5 . . ?
H15b C15 C7 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 C7 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
H78 C78 C77 120.4(3) . . ?
C79 C78 C77 119.3(4) . . ?
C79 C78 H78 120.4(3) . . ?
C43 C38 P2 120.2(3) . . ?
C39 C38 P2 121.2(4) . . ?
C39 C38 C43 118.2(4) . . ?
H83 C83 C82 120.1(3) . . ?
C84 C83 C82 119.9(4) . . ?
C84 C83 H83 120.1(3) . . ?
H73 C73 C68 120.0(3) . . ?
C72 C73 C68 120.1(5) . . ?
C72 C73 H73 120.0(3) . . ?
H24 C24 C19 119.7(3) . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24 119.7(3) . . ?
H66 C66 C65 119.8(3) . . ?
C67 C66 C65 120.4(5) . . ?
C67 C66 H66 119.8(3) . . ?
C37 C32 P2 123.6(4) . . ?
C33 C32 P2 117.4(4) . . ?
C33 C32 C37 118.8(4) . . ?
H80 C80 C75 119.5(3) . . ?
C79 C80 C75 120.9(5) . . ?
C79 C80 H80 119.5(3) . . ?
H63 C63 C64 119.6(3) . . ?
C62 C63 C64 120.8(4) . . ?
C62 C63 H63 119.6(3) . . ?
C9 C10 C11 120.1(4) . . ?
C17 C10 C11 120.7(4) . . ?
C17 C10 C9 119.1(4) . . ?
H60a C60 C53 109.5 . . ?
H60b C60 C53 109.5 . . ?
H60b C60 H60a 109.5 . . ?
H60c C60 C53 109.5 . . ?
H60c C60 H60a 109.5 . . ?
H60c C60 H60b 109.5 . . ?
H67 C67 C66 119.7(3) . . ?
C62 C67 C66 120.6(5) . . ?
C62 C67 H67 119.7(3) . . ?
C23 C22 H22 120.6(3) . . ?
C21 C22 H22 120.6(3) . . ?
C21 C22 C23 118.7(5) . . ?
H20 C20 C19 119.8(3) . . ?
C21 C20 C19 120.3(4) . . ?
C21 C20 H20 119.8(3) . . ?
H37 C37 C32 119.8(3) . . ?
C36 C37 C32 120.5(5) . . ?
C36 C37 H37 119.8(3) . . ?
C63 C62 P3 121.3(3) . . ?
C67 C62 P3 120.4(4) . . ?
C67 C62 C63 118.0(4) . . ?
H29 C29 C30 119.7(3) . . ?
C28 C29 C30 120.6(5) . . ?
C28 C29 H29 119.7(3) . . ?
H71 C71 C70 120.1(3) . . ?
C72 C71 C70 119.8(5) . . ?
C72 C71 H71 120.1(3) . . ?
C80 C79 C78 120.2(5) . . ?
H79 C79 C78 119.9(3) . . ?
H79 C79 C80 119.9(3) . . ?
H42 C42 C43 120.1(3) . . ?
C41 C42 C43 119.9(5) . . ?
C41 C42 H42 120.1(3) . . ?
C71 C72 C73 120.1(5) . . ?
H72 C72 C73 119.9(3) . . ?
H72 C72 C71 119.9(3) . . ?
C22 C23 C24 121.0(5) . . ?
H23 C23 C24 119.5(3) . . ?
H23 C23 C22 119.5(3) . . ?
C20 C21 C22 120.9(5) . . ?
H21 C21 C22 119.5(3) . . ?
H21 C21 C20 119.5(3) . . ?
H17a C17 C10 109.5 . . ?
H17b C17 C10 109.5 . . ?
H17b C17 H17a 109.5 . . ?
H17c C17 C10 109.5 . . ?
H17c C17 H17a 109.5 . . ?
H17c C17 H17b 109.5 . . ?
H33 C33 C32 119.7(3) . . ?
C34 C33 C32 120.6(5) . . ?
C34 C33 H33 119.7(3) . . ?
H14a C14 C4 109.5 . . ?
H14b C14 C4 109.5 . . ?
H14b C14 H14a 109.5 . . ?
H14c C14 C4 109.5 . . ?
H14c C14 H14a 109.5 . . ?
H14c C14 H14b 109.5 . . ?
H28 C28 C29 120.7(3) . . ?
C27 C28 C29 118.5(5) . . ?
C27 C28 H28 120.7(3) . . ?
H85 C85 C86 120.0(3) . . ?
C84 C85 C86 120.0(5) . . ?
C84 C85 H85 120.0(3) . . ?
C85 C84 C83 120.4(5) . . ?
H84 C84 C83 119.8(3) . . ?
H84 C84 C85 119.8(3) . . ?
C36 C35 H35 119.8(3) . . ?
C34 C35 H35 119.8(3) . . ?
C34 C35 C36 120.5(5) . . ?
C39 C40 H40 120.2(3) . . ?
C41 C40 H40 120.2(3) . . ?
C41 C40 C39 119.6(5) . . ?
C40 C39 C38 120.8(5) . . ?
H39 C39 C38 119.6(3) . . ?
H39 C39 C40 119.6(3) . . ?
H16a C16 C7 109.5 . . ?
H16b C16 C7 109.5 . . ?
H16b C16 H16a 109.5 . . ?
H16c C16 C7 109.5 . . ?
H16c C16 H16a 109.5 . . ?
H16c C16 H16b 109.5 . . ?
C35 C36 C37 119.6(5) . . ?
H36 C36 C37 120.2(3) . . ?
H36 C36 C35 120.2(3) . . ?
C28 C27 C26 120.8(5) . . ?
H27 C27 C26 119.6(3) . . ?
H27 C27 C28 119.6(3) . . ?
C35 C34 C33 120.1(5) . . ?
H34 C34 C33 119.9(3) . . ?
H34 C34 C35 119.9(3) . . ?
C40 C41 C42 120.2(5) . . ?
H41 C41 C42 119.9(3) . . ?
H41 C41 C40 119.9(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
Bi2 N5 C44 C45 0.4(3) . . . . ?
Bi2 N5 C44 C49 -178.8(3) . . . . ?
Bi2 N5 C56 C55 -3.3(3) . . . . ?
Bi2 N5 C56 C51 177.4(3) . . . . ?
Bi2 N4 C45 C44 3.8(3) . . . . ?
Bi2 N4 C45 C46 -175.4(3) . . . . ?
Bi2 N4 C61 P3 92.3(2) . . . . ?
Bi2 N6 C55 C54 -177.7(3) . . . . ?
Bi2 N6 C55 C56 3.2(3) . . . . ?
Bi2 N6 C74 P4 -14.0(3) . . . . ?
Bi1 N2 C1 C2 -0.6(3) . . . . ?
Bi1 N2 C1 C6 179.8(3) . . . . ?
Bi1 N2 C13 C12 -2.0(3) . . . . ?
Bi1 N2 C13 C8 177.3(3) . . . . ?
Bi1 N1 C2 C1 3.6(3) . . . . ?
Bi1 N1 C2 C3 -175.5(3) . . . . ?
Bi1 N1 C18 P1 94.5(2) . . . . ?
Bi1 N3 C12 C13 4.0(3) . . . . ?
Bi1 N3 C12 C11 -177.1(3) . . . . ?
Bi1 N3 C31 P2 -14.7(3) . . . . ?
P4 C75 C76 C77 173.2(4) . . . . ?
P4 C75 C80 C79 -173.2(4) . . . . ?
P4 C74 N6 C55 170.0(3) . . . . ?
P4 C81 C86 C85 177.0(4) . . . . ?
P4 C81 C82 C83 -176.2(3) . . . . ?
P2 C31 N3 C12 169.8(3) . . . . ?
P2 C38 C43 C42 173.6(4) . . . . ?
P2 C38 C39 C40 -173.9(4) . . . . ?
P2 C32 C37 C36 175.9(4) . . . . ?
P2 C32 C33 C34 -175.3(4) . . . . ?
P3 C61 N4 C45 -85.2(3) . . . . ?
P3 C68 C69 C70 177.3(4) . . . . ?
P3 C68 C73 C72 -178.7(4) . . . . ?
P3 C62 C63 C64 -174.2(4) . . . . ?
P3 C62 C67 C66 174.4(4) . . . . ?
P1 C25 C30 C29 -177.8(4) . . . . ?
P1 C25 C26 C27 177.9(4) . . . . ?
P1 C18 N1 C2 -83.2(3) . . . . ?
P1 C19 C24 C23 173.3(4) . . . . ?
P1 C19 C20 C21 -171.0(4) . . . . ?
N2 C1 C2 N1 -2.0(4) . . . . ?
N2 C1 C2 C3 177.2(4) . . . . ?
N2 C1 C6 C7 3.7(5) . . . . ?
N2 C1 C6 C5 -177.8(4) . . . . ?
N2 C13 C12 N3 -1.4(4) . . . . ?
N2 C13 C12 C11 179.6(4) . . . . ?
N2 C13 C8 C7 2.0(5) . . . . ?
N2 C13 C8 C9 -179.7(4) . . . . ?
N5 C44 C45 N4 -2.8(4) . . . . ?
N5 C44 C45 C46 176.5(4) . . . . ?
N5 C44 C49 C50 0.6(5) . . . . ?
N5 C44 C49 C48 -179.0(4) . . . . ?
N5 C56 C55 N6 -0.1(4) . . . . ?
N5 C56 C55 C54 -179.3(4) . . . . ?
N5 C56 C51 C52 179.8(4) . . . . ?
N5 C56 C51 C50 2.1(5) . . . . ?
N1 C2 C1 C6 177.6(4) . . . . ?
N1 C2 C3 C4 179.9(5) . . . . ?
N4 C45 C44 C49 176.3(4) . . . . ?
N4 C45 C46 C47 -177.9(4) . . . . ?
N6 C55 C54 C53 -179.3(4) . . . . ?
N6 C55 C56 C51 179.2(4) . . . . ?
N3 C12 C13 C8 179.3(4) . . . . ?
N3 C12 C11 C10 -178.6(4) . . . . ?
C12 C13 C8 C7 -178.7(4) . . . . ?
C12 C13 C8 C9 -0.5(5) . . . . ?
C12 C11 C10 C9 -0.6(5) . . . . ?
C12 C11 C10 C17 177.1(4) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C1 C6 C7 C8 -3.4(5) . . . . ?
C1 C6 C7 C15 117.1(5) . . . . ?
C1 C6 C7 C16 -123.5(5) . . . . ?
C1 C6 C5 C4 0.4(5) . . . . ?
C13 C8 C7 C6 0.7(4) . . . . ?
C13 C8 C7 C15 -119.4(4) . . . . ?
C13 C8 C7 C16 121.8(4) . . . . ?
C13 C8 C9 C10 0.1(5) . . . . ?
C44 C45 C46 C47 2.9(5) . . . . ?
C44 C49 C50 C51 0.2(4) . . . . ?
C44 C49 C50 C59 -119.4(4) . . . . ?
C44 C49 C50 C58 121.3(4) . . . . ?
C44 C49 C48 C47 2.1(5) . . . . ?
C2 C3 C4 C5 2.1(5) . . . . ?
C2 C3 C4 C14 -176.8(4) . . . . ?
C46 C47 C48 C49 -3.6(5) . . . . ?
C54 C55 C56 C51 0.0(5) . . . . ?
C54 C53 C52 C51 0.8(5) . . . . ?
C55 C56 C51 C52 0.6(5) . . . . ?
C55 C56 C51 C50 -177.2(4) . . . . ?
C76 C75 C80 C79 0.1(5) . . . . ?
C76 C77 C78 C79 -0.1(6) . . . . ?
C75 C80 C79 C78 -0.2(6) . . . . ?
C30 C25 C26 C27 0.3(5) . . . . ?
C30 C29 C28 C27 1.0(6) . . . . ?
C56 C51 C52 C53 -1.0(5) . . . . ?
C56 C51 C50 C49 -1.5(4) . . . . ?
C56 C51 C50 C59 118.5(4) . . . . ?
C56 C51 C50 C58 -122.0(4) . . . . ?
C49 C50 C51 C52 -179.2(4) . . . . ?
C49 C48 C47 C57 175.0(4) . . . . ?
C11 C10 C9 C8 0.4(5) . . . . ?
C8 C7 C6 C5 178.2(4) . . . . ?
C8 C9 C10 C17 -177.3(4) . . . . ?
C52 C51 C50 C59 -59.2(4) . . . . ?
C52 C51 C50 C58 60.3(5) . . . . ?
C25 C26 C27 C28 0.1(5) . . . . ?
C77 C78 C79 C80 0.3(6) . . . . ?
C7 C6 C5 C4 178.9(4) . . . . ?
C19 C24 C23 C22 -1.6(6) . . . . ?
C19 C20 C21 C22 -2.0(6) . . . . ?
C68 C69 C70 C71 2.3(5) . . . . ?
C68 C73 C72 C71 0.3(6) . . . . ?
C81 C86 C85 C84 -1.4(5) . . . . ?
C81 C82 C83 C84 -0.5(5) . . . . ?
C64 C65 C66 C67 0.8(6) . . . . ?
C64 C63 C62 C67 -0.1(6) . . . . ?
C65 C66 C67 C62 -0.6(6) . . . . ?
C86 C85 C84 C83 1.1(6) . . . . ?
C70 C71 C72 C73 1.1(6) . . . . ?
C43 C38 C39 C40 -0.5(5) . . . . ?
C43 C42 C41 C40 0.7(6) . . . . ?
C82 C83 C84 C85 -0.1(6) . . . . ?
C26 C27 C28 C29 -0.7(6) . . . . ?
C38 C39 C40 C41 0.9(6) . . . . ?
C24 C23 C22 C21 2.1(7) . . . . ?
C66 C67 C62 C63 0.3(6) . . . . ?
C32 C37 C36 C35 -1.3(6) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C37 C36 C35 C34 0.7(7) . . . . ?
C42 C41 C40 C39 -1.0(6) . . . . ?
C33 C34 C35 C36 0.3(7) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
