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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1584228'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H44 N2 P Sb, C7 H8'
_chemical_formula_sum            'C36 H52 N2 P Sb'
_chemical_formula_weight         665.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5816(5)
_cell_length_b                   11.7784(7)
_cell_length_c                   16.7485(9)
_cell_angle_alpha                88.332(2)
_cell_angle_beta                 80.966(3)
_cell_angle_gamma                70.456(2)
_cell_volume                     1758.61(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      28.723
_cell_measurement_theta_min      2.419
_shelx_estimated_absorpt_T_max   0.791
_shelx_estimated_absorpt_T_min   0.737
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.8015
_exptl_absorpt_correction_T_min  0.7075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1100 before and 0.0499 after correction. The Ratio of minimum to maximum transmission is 0.8827. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.343
_exptl_crystal_size_min          0.287
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42678
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.753
_diffrn_reflns_theta_min         2.184
_diffrn_ambient_temperature      100.01
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7836
_reflns_number_total             8956
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.837
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         8956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+1.0686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0544
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29B)=Sof(H29D)=Sof(H29E)=
 Sof(H29F)=1-FVAR(1)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=Sof(C28A)=Sof(H28A)=Sof(H28B)=
 Sof(H28C)=FVAR(1)
 Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(2)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=FVAR(2)
 Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(H3BC)=Sof(H3BD)=1-FVAR(3)
 Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(H3AA)=Sof(H3AB)=FVAR(3)
3.a Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C2A(H2AA,H2AB), C3(H3AA,H3AB), C3(H3BC,H3BD)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C8(H8), C17(H17), C15(H15), C36(H36), C32(H32), C35(H35), C33(H33),
 C34(H34)
3.c Idealised Me refined as rotating group:
 C29A(H29A,H29B,H29C), C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C29B(H29D,
 H29E,H29F), C25A(H25A,H25B,H25C), C25B(H25D,H25E,H25F), C10(H10A,H10B,H10C),
 C11(H11A,H11B,H11C), C27(H27A,H27B,H27C), C23(H23A,H23B,H23C), C19(H19A,H19B,
 H19C), C21(H21A,H21B,H21C), C12(H12A,H12B,H12C), C24(H24A,H24B,H24C), C20(H20A,
 H20B,H20C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C29A C 0.1786(5) -0.0165(8) 0.3700(3) 0.0334(13) Uani 0.611(15) 1 d . . P A 1
H29A H 0.1396 -0.0453 0.3269 0.050 Uiso 0.611(15) 1 calc GR . P A 1
H29B H 0.1375 0.0717 0.3740 0.050 Uiso 0.611(15) 1 calc GR . P A 1
H29C H 0.1490 -0.0501 0.4216 0.050 Uiso 0.611(15) 1 calc GR . P A 1
C28A C 0.4029(8) -0.2016(5) 0.3406(3) 0.0305(12) Uani 0.611(15) 1 d . . P A 1
H28A H 0.3617 -0.2376 0.3881 0.046 Uiso 0.611(15) 1 calc GR . P A 1
H28B H 0.5126 -0.2305 0.3349 0.046 Uiso 0.611(15) 1 calc GR . P A 1
H28C H 0.3723 -0.2247 0.2921 0.046 Uiso 0.611(15) 1 calc GR . P A 1
C28B C 0.3294(16) -0.1637(9) 0.3298(5) 0.038(2) Uani 0.389(15) 1 d . . P A 2
H28D H 0.2850 -0.1981 0.3770 0.057 Uiso 0.389(15) 1 calc GR . P A 2
H28E H 0.4299 -0.2193 0.3094 0.057 Uiso 0.389(15) 1 calc GR . P A 2
H28F H 0.2663 -0.1510 0.2874 0.057 Uiso 0.389(15) 1 calc GR . P A 2
C29B C 0.1589(8) 0.0459(11) 0.3678(4) 0.0325(18) Uani 0.389(15) 1 d . . P A 2
H29D H 0.1061 0.0360 0.3243 0.049 Uiso 0.389(15) 1 calc GR . P A 2
H29E H 0.1613 0.1284 0.3682 0.049 Uiso 0.389(15) 1 calc GR . P A 2
H29F H 0.1065 0.0305 0.4198 0.049 Uiso 0.389(15) 1 calc GR . P A 2
C25A C 0.2983(13) -0.0829(9) 0.1374(8) 0.0261(18) Uani 0.46(3) 1 d . . P B 1
H25A H 0.2337 -0.0770 0.0964 0.039 Uiso 0.46(3) 1 calc GR . P B 1
H25B H 0.2565 -0.1126 0.1876 0.039 Uiso 0.46(3) 1 calc GR . P B 1
H25C H 0.3990 -0.1388 0.1179 0.039 Uiso 0.46(3) 1 calc GR . P B 1
C25B C 0.340(2) -0.0821(7) 0.1111(11) 0.040(2) Uani 0.54(3) 1 d . . P B 2
H25D H 0.3071 -0.1357 0.1496 0.060 Uiso 0.54(3) 1 calc GR . P B 2
H25E H 0.4479 -0.1178 0.0922 0.060 Uiso 0.54(3) 1 calc GR . P B 2
H25F H 0.2858 -0.0708 0.0649 0.060 Uiso 0.54(3) 1 calc GR . P B 2
C2B C 0.7469(10) 0.3151(9) 0.2787(6) 0.0268(15) Uani 0.58(2) 1 d . . P C 1
H2BA H 0.8429 0.2803 0.2998 0.032 Uiso 0.58(2) 1 calc R . P C 1
H2BB H 0.7659 0.3486 0.2248 0.032 Uiso 0.58(2) 1 calc R . P C 1
C2A C 0.7646(14) 0.2833(13) 0.3012(9) 0.031(2) Uani 0.42(2) 1 d . . P C 2
H2AA H 0.8362 0.2967 0.2556 0.038 Uiso 0.42(2) 1 calc R . P C 2
H2AB H 0.8199 0.2394 0.3441 0.038 Uiso 0.42(2) 1 calc R . P C 2
C3 C 0.6360(2) 0.4076(2) 0.33516(14) 0.0423(5) Uani 1 1 d . . . . .
H3AA H 0.6610 0.3974 0.3907 0.051 Uiso 0.58(2) 1 calc R . P C 1
H3AB H 0.6295 0.4898 0.3174 0.051 Uiso 0.58(2) 1 calc R . P C 1
H3BC H 0.6430 0.4254 0.3915 0.051 Uiso 0.42(2) 1 calc R . P C 2
H3BD H 0.6435 0.4760 0.3010 0.051 Uiso 0.42(2) 1 calc R . P C 2
N1 N 0.49676(17) 0.38445(15) 0.33096(10) 0.0344(4) Uani 1 1 d . . . . .
N0AA N 0.67019(17) 0.22172(15) 0.27496(10) 0.0341(4) Uani 1 1 d . . . . .
Sb1 Sb 0.45696(2) 0.01485(2) 0.24611(2) 0.01945(4) Uani 1 1 d . . . . .
P1 P 0.36126(5) 0.23045(4) 0.29413(3) 0.02615(10) Uani 1 1 d . . . . .
C5 C 0.75425(19) 0.12306(16) 0.14136(11) 0.0250(4) Uani 1 1 d . . . . .
C4 C 0.74698(19) 0.11564(17) 0.22518(11) 0.0268(4) Uani 1 1 d . . . . .
C13 C 0.3558(2) 0.46467(17) 0.36997(11) 0.0282(4) Uani 1 1 d . . . . .
C6 C 0.83466(19) 0.01840(15) 0.09476(10) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.8401 0.0213 0.0376 0.028 Uiso 1 1 calc R . . . .
C7 C 0.90670(19) -0.08954(16) 0.12926(10) 0.0239(4) Uani 1 1 d . . . . .
C9 C 0.8196(2) 0.00911(18) 0.26172(11) 0.0290(4) Uani 1 1 d . . . . .
C22 C 0.3070(2) 0.04217(16) 0.15345(12) 0.0301(4) Uani 1 1 d . . . . .
C8 C 0.8990(2) -0.09244(17) 0.21297(11) 0.0265(4) Uani 1 1 d . . . . .
H8 H 0.9492 -0.1655 0.2373 0.032 Uiso 1 1 calc R . . . .
C1 C 0.5195(2) 0.27350(17) 0.29818(11) 0.0287(4) Uani 1 1 d . . . . .
C26 C 0.3393(2) -0.0543(2) 0.35196(11) 0.0367(5) Uani 1 1 d . . . . .
C14 C 0.2673(2) 0.55282(18) 0.32475(11) 0.0303(4) Uani 1 1 d . . . . .
C10 C 0.6777(2) 0.23886(17) 0.10242(13) 0.0337(4) Uani 1 1 d . . . . .
H10A H 0.5744 0.2739 0.1303 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.6768 0.2229 0.0454 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.7318 0.2954 0.1061 0.051 Uiso 1 1 calc GR . . . .
C17 C 0.1783(2) 0.53773(19) 0.48999(11) 0.0325(4) Uani 1 1 d . . . . .
H17 H 0.1472 0.5322 0.5463 0.039 Uiso 1 1 calc R . . . .
C15 C 0.1340(2) 0.63315(18) 0.36453(12) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.0723 0.6936 0.3344 0.039 Uiso 1 1 calc R . . . .
C18 C 0.3132(2) 0.45515(17) 0.45304(11) 0.0292(4) Uani 1 1 d . . . . .
C16 C 0.0882(2) 0.62767(19) 0.44722(12) 0.0335(4) Uani 1 1 d . . . . .
C11 C 0.9909(2) -0.20139(16) 0.07742(11) 0.0321(4) Uani 1 1 d . . . . .
H11A H 0.9406 -0.2614 0.0892 0.048 Uiso 1 1 calc GR . . . .
H11B H 1.0937 -0.2346 0.0891 0.048 Uiso 1 1 calc GR . . . .
H11C H 0.9931 -0.1809 0.0202 0.048 Uiso 1 1 calc GR . . . .
C27 C 0.4065(2) -0.03539(19) 0.42463(12) 0.0365(5) Uani 1 1 d . . . . .
H27A H 0.3841 0.0511 0.4341 0.055 Uiso 1 1 calc GR . . . .
H27B H 0.5154 -0.0756 0.4143 0.055 Uiso 1 1 calc GR . . . .
H27C H 0.3634 -0.0694 0.4724 0.055 Uiso 1 1 calc GR . . . .
C31 C 0.7687(3) 0.55665(19) 0.10195(14) 0.0414(5) Uani 1 1 d . . . . .
C23 C 0.3729(2) 0.1081(2) 0.08588(11) 0.0379(5) Uani 1 1 d . . . . .
H23A H 0.4795 0.0625 0.0692 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.3621 0.1886 0.1055 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.3196 0.1154 0.0396 0.057 Uiso 1 1 calc GR . . . .
C19 C 0.3147(3) 0.5602(2) 0.23507(12) 0.0420(5) Uani 1 1 d . . . . .
H19A H 0.4127 0.5717 0.2253 0.063 Uiso 1 1 calc GR . . . .
H19B H 0.2405 0.6284 0.2137 0.063 Uiso 1 1 calc GR . . . .
H19C H 0.3218 0.4854 0.2080 0.063 Uiso 1 1 calc GR . . . .
C21 C 0.4078(2) 0.3579(2) 0.50064(13) 0.0395(5) Uani 1 1 d . . . . .
H21A H 0.4362 0.2802 0.4719 0.059 Uiso 1 1 calc GR . . . .
H21B H 0.3506 0.3543 0.5540 0.059 Uiso 1 1 calc GR . . . .
H21C H 0.4984 0.3756 0.5071 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.8055(2) 0.0037(2) 0.35259(11) 0.0447(6) Uani 1 1 d . . . . .
H12A H 0.8459 0.0616 0.3727 0.067 Uiso 1 1 calc GR . . . .
H12B H 0.8617 -0.0777 0.3680 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.6996 0.0237 0.3761 0.067 Uiso 1 1 calc GR . . . .
C24 C 0.1433(2) 0.1168(2) 0.18097(15) 0.0426(5) Uani 1 1 d . . . . .
H24A H 0.0911 0.1366 0.1339 0.064 Uiso 1 1 calc GR . . . .
H24B H 0.1376 0.1914 0.2079 0.064 Uiso 1 1 calc GR . . . .
H24C H 0.0959 0.0705 0.2188 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.7235(3) 0.6316(2) 0.16950(14) 0.0475(6) Uani 1 1 d . . . . .
H36 H 0.6296 0.6950 0.1754 0.057 Uiso 1 1 calc R . . . .
C20 C -0.0549(2) 0.7190(2) 0.48902(14) 0.0487(6) Uani 1 1 d . . . . .
H20A H -0.0855 0.6889 0.5417 0.073 Uiso 1 1 calc GR . . . .
H20B H -0.1340 0.7322 0.4557 0.073 Uiso 1 1 calc GR . . . .
H20C H -0.0380 0.7953 0.4968 0.073 Uiso 1 1 calc GR . . . .
C32 C 0.9082(3) 0.4660(2) 0.09441(18) 0.0549(7) Uani 1 1 d . . . . .
H32 H 0.9425 0.4141 0.0479 0.066 Uiso 1 1 calc R . . . .
C30 C 0.6698(4) 0.5723(3) 0.03791(17) 0.0682(8) Uani 1 1 d . . . . .
H30A H 0.5855 0.5445 0.0582 0.102 Uiso 1 1 calc GR . . . .
H30B H 0.7281 0.5249 -0.0107 0.102 Uiso 1 1 calc GR . . . .
H30C H 0.6317 0.6576 0.0246 0.102 Uiso 1 1 calc GR . . . .
C35 C 0.8127(4) 0.6158(3) 0.22859(16) 0.0675(9) Uani 1 1 d . . . . .
H35 H 0.7799 0.6683 0.2749 0.081 Uiso 1 1 calc R . . . .
C33 C 0.9967(3) 0.4510(3) 0.1538(2) 0.0727(10) Uani 1 1 d . . . . .
H33 H 1.0917 0.3890 0.1478 0.087 Uiso 1 1 calc R . . . .
C34 C 0.9491(4) 0.5246(3) 0.2212(2) 0.0789(11) Uani 1 1 d . . . . .
H34 H 1.0095 0.5129 0.2626 0.095 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C26 1.437(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C26 1.642(6) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C28B C26 1.389(7) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29B C26 1.721(10) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25A C22 1.536(10) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B C22 1.557(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3 1.477(9) . ?
C2B N0AA 1.521(9) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3 1.615(14) . ?
C2A N0AA 1.456(12) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 N1 1.460(2) . ?
N1 C13 1.431(2) . ?
N1 C1 1.367(2) . ?
N0AA C4 1.432(2) . ?
N0AA C1 1.362(2) . ?
Sb1 P1 2.5031(5) . ?
Sb1 C22 2.2223(18) . ?
Sb1 C26 2.2313(19) . ?
P1 C1 1.7635(18) . ?
C5 C4 1.396(3) . ?
C5 C6 1.398(2) . ?
C5 C10 1.501(3) . ?
C4 C9 1.392(3) . ?
C13 C14 1.392(3) . ?
C13 C18 1.399(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C7 C8 1.392(2) . ?
C7 C11 1.509(2) . ?
C9 C8 1.389(3) . ?
C9 C12 1.508(3) . ?
C22 C23 1.528(3) . ?
C22 C24 1.523(3) . ?
C8 H8 0.9500 . ?
C26 C27 1.518(3) . ?
C14 C15 1.390(3) . ?
C14 C19 1.508(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C17 H17 0.9500 . ?
C17 C18 1.394(3) . ?
C17 C16 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C18 C21 1.500(3) . ?
C16 C20 1.511(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 C36 1.377(3) . ?
C31 C32 1.394(3) . ?
C31 C30 1.508(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.376(4) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.376(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C35 H35 0.9500 . ?
C35 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.366(5) . ?
C34 H34 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
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26 C29A H29A 109.5 . . ?
C26 C29A H29B 109.5 . . ?
C26 C29A H29C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26 C28B H28D 109.5 . . ?
C26 C28B H28E 109.5 . . ?
C26 C28B H28F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26 C29B H29D 109.5 . . ?
C26 C29B H29E 109.5 . . ?
C26 C29B H29F 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H2BA C2B H2BB 109.2 . . ?
C3 C2B H2BA 111.3 . . ?
C3 C2B H2BB 111.3 . . ?
C3 C2B N0AA 102.4(5) . . ?
N0AA C2B H2BA 111.3 . . ?
N0AA C2B H2BB 111.3 . . ?
H2AA C2A H2AB 109.7 . . ?
C3 C2A H2AA 112.0 . . ?
C3 C2A H2AB 112.0 . . ?
N0AA C2A H2AA 112.0 . . ?
N0AA C2A H2AB 112.0 . . ?
N0AA C2A C3 99.0(7) . . ?
C2B C3 H3AA 111.3 . . ?
C2B C3 H3AB 111.3 . . ?
C2A C3 H3BC 111.1 . . ?
C2A C3 H3BD 111.1 . . ?
H3AA C3 H3AB 109.2 . . ?
H3BC C3 H3BD 109.0 . . ?
N1 C3 C2B 102.5(4) . . ?
N1 C3 C2A 103.5(5) . . ?
N1 C3 H3AA 111.3 . . ?
N1 C3 H3AB 111.3 . . ?
N1 C3 H3BC 111.1 . . ?
N1 C3 H3BD 111.1 . . ?
C13 N1 C3 120.80(14) . . ?
C1 N1 C3 113.21(15) . . ?
C1 N1 C13 125.25(14) . . ?
C4 N0AA C2B 118.5(3) . . ?
C4 N0AA C2A 115.8(5) . . ?
C1 N0AA C2B 109.8(4) . . ?
C1 N0AA C2A 116.6(5) . . ?
C1 N0AA C4 127.59(14) . . ?
C22 Sb1 P1 95.14(5) . . ?
C22 Sb1 C26 103.95(8) . . ?
C26 Sb1 P1 96.18(5) . . ?
C1 P1 Sb1 106.90(6) . . ?
C4 C5 C6 117.64(17) . . ?
C4 C5 C10 121.37(16) . . ?
C6 C5 C10 120.98(16) . . ?
C5 C4 N0AA 119.43(18) . . ?
C9 C4 N0AA 118.71(16) . . ?
C9 C4 C5 121.76(16) . . ?
C14 C13 N1 119.03(17) . . ?
C14 C13 C18 121.80(16) . . ?
C18 C13 N1 119.13(18) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 C5 122.07(16) . . ?
C7 C6 H6 119.0 . . ?
C6 C7 C8 118.43(16) . . ?
C6 C7 C11 120.82(16) . . ?
C8 C7 C11 120.74(17) . . ?
C4 C9 C12 120.18(18) . . ?
C8 C9 C4 118.58(16) . . ?
C8 C9 C12 121.17(19) . . ?
C25A C22 Sb1 105.4(4) . . ?
C25B C22 Sb1 107.7(3) . . ?
C23 C22 C25A 120.6(6) . . ?
C23 C22 C25B 101.0(8) . . ?
C23 C22 Sb1 104.46(12) . . ?
C24 C22 C25A 102.5(5) . . ?
C24 C22 C25B 117.3(7) . . ?
C24 C22 Sb1 115.79(14) . . ?
C24 C22 C23 108.69(16) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.49(18) . . ?
C9 C8 H8 119.3 . . ?
N1 C1 P1 118.05(13) . . ?
N0AA C1 N1 106.74(14) . . ?
N0AA C1 P1 135.21(13) . . ?
C29A C26 C28A 107.9(3) . . ?
C29A C26 Sb1 121.9(3) . . ?
C29A C26 C27 111.2(2) . . ?
C28A C26 Sb1 105.78(17) . . ?
C28B C26 C29B 106.4(5) . . ?
C28B C26 Sb1 108.7(3) . . ?
C28B C26 C27 124.3(6) . . ?
C29B C26 Sb1 105.2(3) . . ?
C27 C26 C28A 102.0(3) . . ?
C27 C26 C29B 104.7(3) . . ?
C27 C26 Sb1 106.09(12) . . ?
C13 C14 C19 120.79(18) . . ?
C15 C14 C13 118.10(17) . . ?
C15 C14 C19 121.1(2) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 122.05(18) . . ?
C14 C15 H15 119.0 . . ?
C14 C15 C16 121.97(19) . . ?
C16 C15 H15 119.0 . . ?
C13 C18 C21 121.24(17) . . ?
C17 C18 C13 117.83(18) . . ?
C17 C18 C21 120.92(18) . . ?
C17 C16 C15 118.24(18) . . ?
C17 C16 C20 121.19(18) . . ?
C15 C16 C20 120.6(2) . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C31 C32 118.2(2) . . ?
C36 C31 C30 120.8(2) . . ?
C32 C31 C30 120.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C36 C35 H35 119.7 . . ?
C36 C35 C34 120.5(3) . . ?
C34 C35 H35 119.7 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.7 . . ?
C35 C34 H34 120.3 . . ?
C33 C34 C35 119.4(3) . . ?
C33 C34 H34 120.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-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_Compound4
_database_code_depnum_ccdc_archive 'CCDC 1584229'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H44 Bi N2 P'
_chemical_formula_sum            'C29 H44 Bi N2 P'
_chemical_formula_weight         660.61
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   8.5219(7)
_cell_length_b                   10.0762(8)
_cell_length_c                   37.319(3)
_cell_angle_alpha                85.580(2)
_cell_angle_beta                 87.360(3)
_cell_angle_gamma                68.332(2)
_cell_volume                     2968.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9924
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.28
_shelx_estimated_absorpt_T_max   0.682
_shelx_estimated_absorpt_T_min   0.186
_exptl_absorpt_coefficient_mu    6.011
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0583 after correction.
The Ratio of minimum to maximum transmission is 0.6944.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.422
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.069
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            80403
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.244
_diffrn_reflns_theta_min         2.179
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10992
_reflns_number_total             13143
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         6.165
_refine_diff_density_min         -3.830
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         13143
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.141
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+29.7780P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1046
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C4, C5, C9
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
C4 \\sim C9 \\sim C5: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(N1) = Uanis(N2)
Uanis(C43) = Uanis(C44)
Uanis(C53) = Uanis(C52)
Uanis(C51) = Uanis(C54) = Uanis(C52) = Uanis(C53)
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C31(H31A,H31B), C2(H2A,H2B), C32(H32A,H32B)
4.b Me refined with riding coordinates:
 C52(H52A,H52B,H52C)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C44(H44), C17(H17), C15(H15), C6(H6), C37(H37), C46(H46), C35(H35)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C10(H10A,H10B,H10C), C23(H23A,H23B,H23C), C39(H39A,H39B,
 H39C), C50(H50A,H50B,H50C), C49(H49A,H49B,H49C), C12(H12A,H12B,H12C), C19(H19A,
 H19B,H19C), C27(H27A,H27B,H27C), C25(H25A,H25B,H25C), C48(H48A,H48B,H48C),
 C24(H24A,H24B,H24C), C29(H29A,H29B,H29C), C53(H53A,H53B,H53C), C28(H28A,H28B,
 H28C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C), C58(H58A,H58B,H58C), C56(H56A,
 H56B,H56C), C41(H41A,H41B,H41C), C40(H40A,H40B,H40C), C57(H57A,H57B,H57C),
 C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi1 Bi 0.81543(3) 0.78930(3) 0.91833(2) 0.01380(7) Uani 1 1 d . . . . .
Bi2 Bi 0.10486(3) 0.68868(3) 0.59158(2) 0.02011(8) Uani 1 1 d . . . . .
P1 P 0.6394(2) 0.88413(19) 0.86029(5) 0.0190(4) Uani 1 1 d . . . . .
P2 P 0.2820(2) 0.62387(18) 0.64933(4) 0.0193(4) Uani 1 1 d . . . . .
N4 N 0.3328(7) 0.3283(6) 0.64142(14) 0.0160(12) Uani 1 1 d . . . . .
N3 N 0.4075(7) 0.3822(5) 0.69184(13) 0.0143(11) Uani 1 1 d . . . . .
N1 N 0.7576(7) 1.1178(6) 0.85227(14) 0.0149(8) Uani 1 1 d . . . . .
N2 N 0.6094(7) 1.0942(6) 0.80872(14) 0.0149(8) Uani 1 1 d . . . . .
C3 C 0.6625(9) 1.2097(7) 0.79471(17) 0.0187(14) Uani 1 1 d . . . . .
H3A H 0.5664 1.2923 0.7847 0.022 Uiso 1 1 calc R . . . .
H3B H 0.7521 1.1775 0.7760 0.022 Uiso 1 1 calc R . . . .
C31 C 0.4665(9) 0.2262(7) 0.69505(17) 0.0188(14) Uani 1 1 d . . . . .
H31A H 0.4305 0.1913 0.7183 0.023 Uiso 1 1 calc R . . . .
H31B H 0.5910 0.1827 0.6926 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7290(10) 1.2460(7) 0.82823(18) 0.0235(16) Uani 1 1 d . . . . .
H2A H 0.8354 1.2627 0.8230 0.028 Uiso 1 1 calc R . . . .
H2B H 0.6450 1.3317 0.8387 0.028 Uiso 1 1 calc R . . . .
C30 C 0.3377(8) 0.4393(7) 0.65939(16) 0.0149(13) Uani 1 1 d . . . . .
C38 C 0.1278(8) 0.3295(7) 0.59765(17) 0.0167(13) Uani 1 1 d . . . . .
C32 C 0.3814(10) 0.1947(7) 0.66405(18) 0.0248(16) Uani 1 1 d . . . . .
H32A H 0.4602 0.1135 0.6511 0.030 Uiso 1 1 calc R . . . .
H32B H 0.2813 0.1725 0.6723 0.030 Uiso 1 1 calc R . . . .
C7 C 0.3124(9) 0.9693(7) 0.74128(17) 0.0199(15) Uani 1 1 d . . . . .
C22 C 0.5994(9) 0.7384(7) 0.94907(18) 0.0210(15) Uani 1 1 d . . . . .
C21 C 1.1098(9) 0.9797(8) 0.8623(2) 0.0257(16) Uani 1 1 d . . . . .
H21A H 1.0914 0.8904 0.8598 0.038 Uiso 1 1 calc GR . . . .
H21B H 1.2277 0.9576 0.8685 0.038 Uiso 1 1 calc GR . . . .
H21C H 1.0850 1.0382 0.8396 0.038 Uiso 1 1 calc GR . . . .
C34 C 0.4042(9) 0.3307(8) 0.57768(18) 0.0223(15) Uani 1 1 d . . . . .
C18 C 0.9959(8) 1.0602(7) 0.89140(18) 0.0168(13) Uani 1 1 d . . . . .
C47 C 0.2781(8) 0.5097(7) 0.74457(16) 0.0133(13) Uani 1 1 d . . . . .
C4 C 0.5115(8) 1.0446(7) 0.78708(16) 0.0138(12) Uani 1 1 d . U . . .
C13 C 0.8211(8) 1.1183(7) 0.88722(16) 0.0131(13) Uani 1 1 d . . . . .
C1 C 0.6738(8) 1.0358(7) 0.84175(17) 0.0134(13) Uani 1 1 d . . . . .
C16 C 0.9541(10) 1.1460(7) 0.95146(18) 0.0227(16) Uani 1 1 d . . . . .
C43 C 0.5664(8) 0.4822(6) 0.72672(16) 0.0138(9) Uani 1 1 d . . . . .
C42 C 0.4178(8) 0.4614(6) 0.72113(15) 0.0111(12) Uani 1 1 d . . . . .
C10 C 0.2548(9) 1.2261(8) 0.81488(18) 0.0221(15) Uani 1 1 d . . . . .
H10A H 0.2972 1.1893 0.8390 0.033 Uiso 1 1 calc GR . . . .
H10B H 0.1319 1.2531 0.8150 0.033 Uiso 1 1 calc GR . . . .
H10C H 0.2833 1.3101 0.8076 0.033 Uiso 1 1 calc GR . . . .
C8 C 0.4864(10) 0.9062(7) 0.74000(17) 0.0212(15) Uani 1 1 d . . . . .
H8 H 0.5378 0.8367 0.7230 0.025 Uiso 1 1 calc R . . . .
C33 C 0.2866(9) 0.3308(7) 0.60486(16) 0.0160(14) Uani 1 1 d . . . . .
C44 C 0.5746(8) 0.5523(6) 0.75722(16) 0.0138(9) Uani 1 1 d . . . . .
H44 H 0.6756 0.5673 0.7616 0.017 Uiso 1 1 calc R . . . .
C45 C 0.4395(9) 0.6004(7) 0.78109(16) 0.0159(14) Uani 1 1 d . . . . .
C5 C 0.3350(9) 1.1117(7) 0.78875(17) 0.0162(13) Uani 1 1 d . U . . .
C23 C 0.6733(10) 0.6154(9) 0.97773(19) 0.0279(17) Uani 1 1 d . . . . .
H23A H 0.7292 0.5257 0.9660 0.042 Uiso 1 1 calc GR . . . .
H23B H 0.5822 0.6071 0.9937 0.042 Uiso 1 1 calc GR . . . .
H23C H 0.7556 0.6350 0.9918 0.042 Uiso 1 1 calc GR . . . .
C17 C 1.0575(9) 1.0763(7) 0.9242(2) 0.0239(16) Uani 1 1 d . . . . .
H17 H 1.1760 1.0372 0.9277 0.029 Uiso 1 1 calc R . . . .
C15 C 0.7818(10) 1.2000(8) 0.94655(18) 0.0235(16) Uani 1 1 d . . . . .
H15 H 0.7090 1.2460 0.9656 0.028 Uiso 1 1 calc R . . . .
C39 C 0.5731(9) 0.3333(9) 0.5859(2) 0.0296(17) Uani 1 1 d . . . . .
H39A H 0.5585 0.4257 0.5952 0.044 Uiso 1 1 calc GR . . . .
H39B H 0.6433 0.3199 0.5639 0.044 Uiso 1 1 calc GR . . . .
H39C H 0.6282 0.2561 0.6040 0.044 Uiso 1 1 calc GR . . . .
C9 C 0.5900(9) 0.9404(7) 0.76268(17) 0.0177(13) Uani 1 1 d . U . . .
C50 C 0.1171(8) 0.4879(8) 0.73748(19) 0.0210(15) Uani 1 1 d . . . . .
H50A H 0.0705 0.5390 0.7147 0.031 Uiso 1 1 calc GR . . . .
H50B H 0.0353 0.5249 0.7570 0.031 Uiso 1 1 calc GR . . . .
H50C H 0.1408 0.3855 0.7361 0.031 Uiso 1 1 calc GR . . . .
C49 C 0.4517(10) 0.6748(8) 0.81394(18) 0.0255(16) Uani 1 1 d . . . . .
H49A H 0.4377 0.6188 0.8357 0.038 Uiso 1 1 calc GR . . . .
H49B H 0.3628 0.7703 0.8134 0.038 Uiso 1 1 calc GR . . . .
H49C H 0.5625 0.6835 0.8140 0.038 Uiso 1 1 calc GR . . . .
C26 C 0.9748(9) 0.5664(7) 0.89710(19) 0.0198(14) Uani 1 1 d . . . . .
C12 C 0.7792(10) 0.8688(8) 0.7611(2) 0.0304(18) Uani 1 1 d . . . . .
H12A H 0.8304 0.9415 0.7605 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.8131 0.8155 0.7393 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.8174 0.8028 0.7823 0.046 Uiso 1 1 calc GR . . . .
C19 C 0.5235(9) 1.2508(9) 0.9097(2) 0.0302(17) Uani 1 1 d . . . . .
H19A H 0.4942 1.3355 0.8928 0.045 Uiso 1 1 calc GR . . . .
H19B H 0.4667 1.2780 0.9329 0.045 Uiso 1 1 calc GR . . . .
H19C H 0.4871 1.1792 0.9001 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.7118(9) 1.1890(7) 0.91461(18) 0.0204(15) Uani 1 1 d . . . . .
C6 C 0.2399(10) 1.0717(7) 0.76605(18) 0.0213(15) Uani 1 1 d . . . . .
H6 H 0.1204 1.1158 0.7674 0.026 Uiso 1 1 calc R . . . .
C37 C 0.0895(10) 0.3260(8) 0.56199(19) 0.0247(16) Uani 1 1 d . . . . .
H37 H -0.0177 0.3245 0.5566 0.030 Uiso 1 1 calc R . . . .
C27 C 1.0783(10) 0.4770(8) 0.9284(2) 0.0310(18) Uani 1 1 d . . . . .
H27A H 1.1558 0.5210 0.9358 0.047 Uiso 1 1 calc GR . . . .
H27B H 1.1432 0.3802 0.9211 0.047 Uiso 1 1 calc GR . . . .
H27C H 1.0025 0.4720 0.9486 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.4784(9) 0.7039(9) 0.9258(2) 0.0287(17) Uani 1 1 d . . . . .
H25A H 0.4366 0.7793 0.9066 0.043 Uiso 1 1 calc GR . . . .
H25B H 0.3829 0.6981 0.9407 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.5379 0.6120 0.9153 0.043 Uiso 1 1 calc GR . . . .
C46 C 0.2926(8) 0.5800(7) 0.77425(16) 0.0151(13) Uani 1 1 d . . . . .
H46 H 0.1986 0.6150 0.7902 0.018 Uiso 1 1 calc R . . . .
C48 C 0.7123(10) 0.4335(9) 0.70057(19) 0.0273(17) Uani 1 1 d . . . . .
H48A H 0.7648 0.3289 0.7028 0.041 Uiso 1 1 calc GR . . . .
H48B H 0.7955 0.4749 0.7058 0.041 Uiso 1 1 calc GR . . . .
H48C H 0.6717 0.4649 0.6761 0.041 Uiso 1 1 calc GR . . . .
C24 C 0.5054(10) 0.8751(9) 0.9678(2) 0.0320(18) Uani 1 1 d . . . . .
H24A H 0.5764 0.8854 0.9865 0.048 Uiso 1 1 calc GR . . . .
H24B H 0.4006 0.8707 0.9788 0.048 Uiso 1 1 calc GR . . . .
H24C H 0.4786 0.9573 0.9502 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.8707(11) 0.4908(8) 0.8820(2) 0.0324(18) Uani 1 1 d . . . . .
H29A H 0.7907 0.4788 0.9005 0.049 Uiso 1 1 calc GR . . . .
H29B H 0.9456 0.3967 0.8746 0.049 Uiso 1 1 calc GR . . . .
H29C H 0.8084 0.5480 0.8612 0.049 Uiso 1 1 calc GR . . . .
C53 C 0.2673(15) 0.9349(12) 0.5958(3) 0.0605(15) Uani 1 1 d . . . . .
H53A H 0.1583 0.9986 0.6051 0.091 Uiso 1 1 calc GR . . . .
H53B H 0.3292 0.9922 0.5844 0.091 Uiso 1 1 calc GR . . . .
H53C H 0.3333 0.8733 0.6157 0.091 Uiso 1 1 calc GR . . . .
C28 C 1.0921(11) 0.5946(8) 0.8685(2) 0.0339(19) Uani 1 1 d . . . . .
H28A H 1.0254 0.6578 0.8489 0.051 Uiso 1 1 calc GR . . . .
H28B H 1.1659 0.5039 0.8591 0.051 Uiso 1 1 calc GR . . . .
H28C H 1.1610 0.6405 0.8790 0.051 Uiso 1 1 calc GR . . . .
C11 C 0.2053(11) 0.9277(9) 0.7167(2) 0.0336(19) Uani 1 1 d . . . . .
H11A H 0.2721 0.8878 0.6953 0.050 Uiso 1 1 calc GR . . . .
H11B H 0.1071 1.0124 0.7094 0.050 Uiso 1 1 calc GR . . . .
H11C H 0.1670 0.8559 0.7293 0.050 Uiso 1 1 calc GR . . . .
C20 C 1.0260(12) 1.1655(9) 0.9863(2) 0.039(2) Uani 1 1 d . . . . .
H20A H 1.1220 1.0783 0.9931 0.058 Uiso 1 1 calc GR . . . .
H20B H 0.9387 1.1841 1.0053 0.058 Uiso 1 1 calc GR . . . .
H20C H 1.0637 1.2465 0.9829 0.058 Uiso 1 1 calc GR . . . .
C36 C 0.2032(10) 0.3248(8) 0.53420(19) 0.0268(17) Uani 1 1 d . . . . .
C58 C -0.1104(12) 0.9369(11) 0.6454(3) 0.047(2) Uani 1 1 d . . . . .
H58A H -0.0225 0.8791 0.6622 0.071 Uiso 1 1 calc GR . . . .
H58B H -0.2153 0.9852 0.6588 0.071 Uiso 1 1 calc GR . . . .
H58C H -0.0741 1.0086 0.6320 0.071 Uiso 1 1 calc GR . . . .
C56 C -0.2123(13) 0.7405(12) 0.6402(3) 0.058(3) Uani 1 1 d . . . . .
H56A H -0.2246 0.6740 0.6237 0.087 Uiso 1 1 calc GR . . . .
H56B H -0.3230 0.7955 0.6506 0.087 Uiso 1 1 calc GR . . . .
H56C H -0.1358 0.6864 0.6595 0.087 Uiso 1 1 calc GR . . . .
C35 C 0.3579(10) 0.3291(8) 0.54213(19) 0.0288(17) Uani 1 1 d . . . . .
H35 H 0.4349 0.3310 0.5231 0.035 Uiso 1 1 calc R . . . .
C41 C 0.0026(9) 0.3312(9) 0.6278(2) 0.0280(17) Uani 1 1 d . . . . .
H41A H 0.0325 0.2348 0.6395 0.042 Uiso 1 1 calc GR . . . .
H41B H -0.1111 0.3624 0.6181 0.042 Uiso 1 1 calc GR . . . .
H41C H 0.0051 0.3976 0.6455 0.042 Uiso 1 1 calc GR . . . .
C55 C -0.1399(10) 0.8425(9) 0.6197(2) 0.0297(17) Uani 1 1 d . . . . .
C40 C 0.1571(13) 0.3181(10) 0.4959(2) 0.043(2) Uani 1 1 d . . . . .
H40A H 0.2066 0.2191 0.4890 0.065 Uiso 1 1 calc GR . . . .
H40B H 0.2009 0.3786 0.4798 0.065 Uiso 1 1 calc GR . . . .
H40C H 0.0340 0.3524 0.4941 0.065 Uiso 1 1 calc GR . . . .
C57 C -0.2587(13) 0.9269(11) 0.5903(3) 0.057(3) Uani 1 1 d . . . . .
H57A H -0.2072 0.9855 0.5757 0.086 Uiso 1 1 calc GR . . . .
H57B H -0.3650 0.9891 0.6011 0.086 Uiso 1 1 calc GR . . . .
H57C H -0.2811 0.8609 0.5752 0.086 Uiso 1 1 calc GR . . . .
C51 C 0.2380(15) 0.8421(12) 0.5682(3) 0.0605(15) Uani 1 1 d . . . . .
C54 C 0.4098(14) 0.7409(12) 0.5565(3) 0.0605(15) Uani 1 1 d . . . . .
H54A H 0.4702 0.6838 0.5775 0.091 Uiso 1 1 calc GR . . . .
H54B H 0.4743 0.7961 0.5450 0.091 Uiso 1 1 calc GR . . . .
H54C H 0.3963 0.6772 0.5393 0.091 Uiso 1 1 calc GR . . . .
C52 C 0.1332(15) 0.9339(12) 0.5374(3) 0.0605(15) Uani 1 1 d . . . . .
H52A H 0.0238 0.9968 0.5468 0.091 Uiso 1 1 calc R . . . .
H52B H 0.1927 0.9920 0.5253 0.091 Uiso 1 1 calc R . . . .
H52C H 0.1154 0.8723 0.5202 0.091 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi1 P1 2.6030(16) . ?
Bi1 C22 2.320(8) . ?
Bi1 C26 2.333(7) . ?
Bi2 P2 2.5897(16) . ?
Bi2 C55 2.349(8) . ?
Bi2 C51 2.331(10) . ?
P1 C1 1.747(6) . ?
P2 C30 1.755(7) . ?
N4 C30 1.362(8) . ?
N4 C32 1.464(8) . ?
N4 C33 1.433(7) . ?
N3 C31 1.460(8) . ?
N3 C30 1.363(8) . ?
N3 C42 1.426(7) . ?
N1 C2 1.464(8) . ?
N1 C13 1.436(7) . ?
N1 C1 1.362(8) . ?
N2 C3 1.451(8) . ?
N2 C4 1.425(8) . ?
N2 C1 1.371(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(9) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.506(9) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C38 C33 1.397(9) . ?
C38 C37 1.391(9) . ?
C38 C41 1.512(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C7 C8 1.381(11) . ?
C7 C6 1.387(10) . ?
C7 C11 1.508(9) . ?
C22 C23 1.535(9) . ?
C22 C25 1.527(10) . ?
C22 C24 1.520(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C18 1.496(10) . ?
C34 C33 1.393(10) . ?
C34 C39 1.495(10) . ?
C34 C35 1.404(9) . ?
C18 C13 1.396(9) . ?
C18 C17 1.398(9) . ?
C47 C42 1.401(9) . ?
C47 C50 1.505(9) . ?
C47 C46 1.394(8) . ?
C4 C5 1.404(9) . ?
C4 C9 1.397(10) . ?
C13 C14 1.398(10) . ?
C16 C17 1.370(11) . ?
C16 C15 1.380(11) . ?
C16 C20 1.517(9) . ?
C43 C42 1.385(9) . ?
C43 C44 1.403(9) . ?
C43 C48 1.500(10) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C5 1.508(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.397(9) . ?
C44 H44 0.9500 . ?
C44 C45 1.383(9) . ?
C45 C49 1.512(8) . ?
C45 C46 1.379(9) . ?
C5 C6 1.377(9) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C17 H17 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.387(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C9 C12 1.505(10) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C26 C27 1.517(10) . ?
C26 C29 1.515(10) . ?
C26 C28 1.511(10) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C14 1.506(10) . ?
C6 H6 0.9500 . ?
C37 H37 0.9500 . ?
C37 C36 1.384(11) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C46 H46 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 C51 1.533(16) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C36 C35 1.381(11) . ?
C36 C40 1.512(10) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C55 1.491(11) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 C55 1.525(13) . ?
C35 H35 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C55 C57 1.508(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C51 C54 1.510(16) . ?
C51 C52 1.514(14) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C22 Bi1 P1 92.89(17) . . ?
C22 Bi1 C26 100.8(2) . . ?
C26 Bi1 P1 94.81(18) . . ?
C55 Bi2 P2 94.33(18) . . ?
C51 Bi2 P2 92.3(3) . . ?
C51 Bi2 C55 103.4(4) . . ?
C1 P1 Bi1 109.1(2) . . ?
C30 P2 Bi2 107.1(2) . . ?
C30 N4 C32 112.2(5) . . ?
C30 N4 C33 127.8(5) . . ?
C33 N4 C32 120.0(5) . . ?
C30 N3 C31 113.0(5) . . ?
C30 N3 C42 125.7(5) . . ?
C42 N3 C31 121.3(5) . . ?
C13 N1 C2 116.7(5) . . ?
C1 N1 C2 112.3(5) . . ?
C1 N1 C13 128.0(5) . . ?
C4 N2 C3 119.8(5) . . ?
C1 N2 C3 113.6(5) . . ?
C1 N2 C4 126.4(5) . . ?
N2 C3 H3A 111.5 . . ?
N2 C3 H3B 111.5 . . ?
N2 C3 C2 101.6(5) . . ?
H3A C3 H3B 109.3 . . ?
C2 C3 H3A 111.5 . . ?
C2 C3 H3B 111.5 . . ?
N3 C31 H31A 111.3 . . ?
N3 C31 H31B 111.3 . . ?
N3 C31 C32 102.2(5) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
N1 C2 C3 102.7(5) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
H2A C2 H2B 109.1 . . ?
N4 C30 P2 135.0(5) . . ?
N4 C30 N3 106.4(5) . . ?
N3 C30 P2 118.6(5) . . ?
C33 C38 C41 120.7(6) . . ?
C37 C38 C33 117.9(6) . . ?
C37 C38 C41 121.4(6) . . ?
N4 C32 C31 102.8(5) . . ?
N4 C32 H32A 111.2 . . ?
N4 C32 H32B 111.2 . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C8 C7 C6 117.7(6) . . ?
C8 C7 C11 121.0(7) . . ?
C6 C7 C11 121.3(7) . . ?
C23 C22 Bi1 110.0(5) . . ?
C25 C22 Bi1 115.7(5) . . ?
C25 C22 C23 109.4(6) . . ?
C24 C22 Bi1 102.7(5) . . ?
C24 C22 C23 108.7(6) . . ?
C24 C22 C25 110.0(6) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
C33 C34 C39 121.4(6) . . ?
C33 C34 C35 117.5(7) . . ?
C35 C34 C39 121.1(7) . . ?
C13 C18 C21 120.7(6) . . ?
C13 C18 C17 117.1(6) . . ?
C17 C18 C21 122.1(6) . . ?
C42 C47 C50 120.8(6) . . ?
C46 C47 C42 117.8(6) . . ?
C46 C47 C50 121.4(6) . . ?
C5 C4 N2 118.2(6) . . ?
C9 C4 N2 120.6(6) . . ?
C9 C4 C5 121.0(6) . . ?
C18 C13 N1 117.6(6) . . ?
C18 C13 C14 121.7(6) . . ?
C14 C13 N1 120.4(6) . . ?
N1 C1 P1 134.8(5) . . ?
N1 C1 N2 105.9(5) . . ?
N2 C1 P1 119.3(4) . . ?
C17 C16 C15 118.6(6) . . ?
C17 C16 C20 121.2(7) . . ?
C15 C16 C20 120.3(7) . . ?
C42 C43 C44 117.8(6) . . ?
C42 C43 C48 120.8(6) . . ?
C44 C43 C48 121.3(6) . . ?
C47 C42 N3 118.2(6) . . ?
C43 C42 N3 119.8(6) . . ?
C43 C42 C47 121.9(6) . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
C7 C8 H8 118.6 . . ?
C7 C8 C9 122.8(6) . . ?
C9 C8 H8 118.6 . . ?
C38 C33 N4 119.3(6) . . ?
C34 C33 N4 118.5(6) . . ?
C34 C33 C38 122.2(6) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.8(6) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 C49 120.8(6) . . ?
C46 C45 C44 118.7(6) . . ?
C46 C45 C49 120.5(6) . . ?
C4 C5 C10 119.5(6) . . ?
C6 C5 C4 118.6(6) . . ?
C6 C5 C10 121.8(6) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C17 H17 118.7 . . ?
C16 C17 C18 122.7(7) . . ?
C16 C17 H17 118.7 . . ?
C16 C15 H15 119.1 . . ?
C16 C15 C14 121.9(7) . . ?
C14 C15 H15 119.1 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C4 C9 C8 117.5(6) . . ?
C4 C9 C12 120.7(6) . . ?
C8 C9 C12 121.8(7) . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C45 C49 H49A 109.5 . . ?
C45 C49 H49B 109.5 . . ?
C45 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C27 C26 Bi1 106.5(5) . . ?
C29 C26 Bi1 114.1(5) . . ?
C29 C26 C27 110.5(6) . . ?
C28 C26 Bi1 105.5(4) . . ?
C28 C26 C27 109.2(6) . . ?
C28 C26 C29 110.7(7) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
C13 C14 C19 121.0(6) . . ?
C15 C14 C13 118.1(7) . . ?
C15 C14 C19 120.9(7) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 C7 122.4(7) . . ?
C5 C6 H6 118.8 . . ?
C38 C37 H37 119.1 . . ?
C36 C37 C38 121.8(7) . . ?
C36 C37 H37 119.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C47 C46 H46 119.0 . . ?
C45 C46 C47 122.0(6) . . ?
C45 C46 H46 119.0 . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C43 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C37 C36 C40 119.8(7) . . ?
C35 C36 C37 119.0(6) . . ?
C35 C36 C40 121.2(7) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.7(7) . . ?
C36 C35 H35 119.1 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C58 C55 Bi2 115.0(6) . . ?
C58 C55 C56 109.3(8) . . ?
C58 C55 C57 112.1(8) . . ?
C56 C55 Bi2 103.6(6) . . ?
C57 C55 Bi2 107.0(6) . . ?
C57 C55 C56 109.4(8) . . ?
C36 C40 H40A 109.5 . . ?
C36 C40 H40B 109.5 . . ?
C36 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C53 C51 Bi2 114.2(7) . . ?
C54 C51 Bi2 103.3(7) . . ?
C54 C51 C53 106.9(9) . . ?
C54 C51 C52 113.6(10) . . ?
C52 C51 Bi2 107.7(7) . . ?
C52 C51 C53 111.0(9) . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1584231'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H44 N2 P2'
_chemical_formula_sum            'C29 H44 N2 P2'
_chemical_formula_weight         482.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7612(4)
_cell_length_b                   24.4504(10)
_cell_length_c                   14.3595(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.6105(15)
_cell_angle_gamma                90
_cell_volume                     3416.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9536
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.26
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.7437
_exptl_absorpt_correction_T_min  0.7286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0828 before and 0.0522 after correction. The Ratio of minimum to maximum transmission is 0.9797. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.212
_exptl_crystal_size_min          0.122
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_unetI/netI     0.0128
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            122745
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.314
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5639
_reflns_number_total             6214
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.365
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         6214
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0381
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+2.3600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C10)=Sof(H10A)=Sof(H10B)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=FVAR(1)
 Fixed Sof: H12C(0.5) H12D(0.5) H12A(0.5) H12B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C12(H12C,H12D), C12(H12A,H12B), C11(H11A,H11B), C10(H10A,H10B)
3.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C6(H6), C4(H4), C17(H17)
3.c Idealised Me refined as rotating group:
 C1AA(H1AA,H1AB,H1AC), C29(H29A,H29B,H29C), C21(H21A,H21B,H21C), C19(H19A,H19B,
 H19C), C25(H25A,H25B,H25C), C23(H23A,H23B,H23C), C8(H8A,H8B,H8C), C28(H28A,
 H28B,H28C), C20(H20A,H20B,H20C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.59902(4) 0.19621(2) 0.19748(3) 0.01313(11) Uani 1 1 d . . . . .
P1 P 0.62591(4) 0.11515(2) 0.13606(3) 0.01422(11) Uani 1 1 d . . . . .
N2 N 0.84459(13) 0.16555(5) 0.04240(9) 0.0148(3) Uani 1 1 d . . . . .
N1 N 0.84084(13) 0.07555(5) 0.05118(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.77422(15) 0.12206(6) 0.07499(10) 0.0130(3) Uani 1 1 d . . . . .
C18 C 0.69531(15) 0.22197(7) -0.06366(11) 0.0175(3) Uani 1 1 d . . . . .
C2 C 0.81532(15) 0.02203(6) 0.08676(11) 0.0155(3) Uani 1 1 d . . . . .
C14 C 0.83512(15) 0.26432(6) 0.06497(10) 0.0151(3) Uani 1 1 d . . . . .
C13 C 0.78713(15) 0.21798(6) 0.01596(10) 0.0134(3) Uani 1 1 d . . . . .
C15 C 0.78546(16) 0.31518(6) 0.03452(11) 0.0196(3) Uani 1 1 d . . . . .
H15 H 0.816120 0.347038 0.067867 0.023 Uiso 1 1 calc R . . . .
C7 C 0.72826(15) -0.01319(6) 0.03346(11) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.70739(16) -0.06555(6) 0.06783(11) 0.0187(3) Uani 1 1 d . . . . .
H6 H 0.647439 -0.089819 0.032629 0.022 Uiso 1 1 calc R . . . .
C4 C 0.85932(17) -0.04721(7) 0.20293(12) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.904432 -0.058991 0.260534 0.027 Uiso 1 1 calc R . . . .
C26 C 0.41005(15) 0.21082(6) 0.16207(11) 0.0179(3) Uani 1 1 d . . . . .
C1AA C 0.65904(18) 0.00487(7) -0.05887(12) 0.0239(4) Uani 1 1 d . . . . .
H1AA H 0.609621 0.039181 -0.050477 0.036 Uiso 1 1 calc GR . . . .
H1AB H 0.593977 -0.023322 -0.082669 0.036 Uiso 1 1 calc GR . . . .
H1AC H 0.728466 0.010506 -0.103583 0.036 Uiso 1 1 calc GR . . . .
C22 C 0.61768(16) 0.17650(7) 0.32677(11) 0.0188(3) Uani 1 1 d . . . . .
C12 C 0.96323(16) 0.14752(6) -0.00752(12) 0.0193(3) Uani 1 1 d . . . . .
H12C H 1.050991 0.156716 0.028448 0.023 Uiso 0.5 1 calc R . P A 1
H12D H 0.961752 0.164710 -0.070016 0.023 Uiso 0.5 1 calc R . P A 1
H12A H 1.047791 0.167320 0.015365 0.023 Uiso 0.5 1 calc R . P B -1
H12B H 0.946090 0.153546 -0.075637 0.023 Uiso 0.5 1 calc R . P B -1
C5 C 0.77192(16) -0.08319(6) 0.15219(12) 0.0204(3) Uani 1 1 d . . . . .
C29 C 0.39881(18) 0.21492(8) 0.05545(12) 0.0253(4) Uani 1 1 d . . . . .
H29A H 0.463059 0.242716 0.036102 0.038 Uiso 1 1 calc GR . . . .
H29B H 0.304802 0.225204 0.033189 0.038 Uiso 1 1 calc GR . . . .
H29C H 0.421382 0.179470 0.028753 0.038 Uiso 1 1 calc GR . . . .
C21 C 0.64706(18) 0.17197(7) -0.11823(11) 0.0248(4) Uani 1 1 d . . . . .
H21A H 0.726673 0.152270 -0.138834 0.037 Uiso 1 1 calc GR . . . .
H21B H 0.586900 0.183089 -0.172880 0.037 Uiso 1 1 calc GR . . . .
H21C H 0.596216 0.148029 -0.078473 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.93749(17) 0.25986(7) 0.14841(11) 0.0218(3) Uani 1 1 d . . . . .
H19A H 0.895162 0.241032 0.199075 0.033 Uiso 1 1 calc GR . . . .
H19B H 0.966479 0.296564 0.169139 0.033 Uiso 1 1 calc GR . . . .
H19C H 1.017668 0.239079 0.131476 0.033 Uiso 1 1 calc GR . . . .
C16 C 0.69234(17) 0.32061(7) -0.04324(12) 0.0228(4) Uani 1 1 d . . . . .
C25 C 0.56179(19) 0.22239(7) 0.38595(12) 0.0257(4) Uani 1 1 d . . . . .
H25A H 0.593638 0.257809 0.364146 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.594930 0.217184 0.451594 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.461096 0.221482 0.379909 0.039 Uiso 1 1 calc GR . . . .
C23 C 0.77388(19) 0.17444(9) 0.34989(13) 0.0354(5) Uani 1 1 d . . . . .
H23A H 0.813758 0.146492 0.311287 0.053 Uiso 1 1 calc GR . . . .
H23B H 0.793790 0.165337 0.416063 0.053 Uiso 1 1 calc GR . . . .
H23C H 0.813821 0.210166 0.337096 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.64930(16) 0.27374(7) -0.09184(11) 0.0220(4) Uani 1 1 d . . . . .
H17 H 0.586788 0.277105 -0.145755 0.026 Uiso 1 1 calc R . . . .
C3 C 0.88254(16) 0.00564(6) 0.17164(11) 0.0200(3) Uani 1 1 d . . . . .
C8 C 0.9767(2) 0.04389(8) 0.22876(14) 0.0343(4) Uani 1 1 d . . . . .
H8A H 1.066045 0.045281 0.202287 0.051 Uiso 1 1 calc GR . . . .
H8B H 0.988943 0.030673 0.293325 0.051 Uiso 1 1 calc GR . . . .
H8C H 0.936183 0.080582 0.227827 0.051 Uiso 1 1 calc GR . . . .
C28 C 0.37272(19) 0.26754(8) 0.19888(14) 0.0310(4) Uani 1 1 d . . . . .
H28A H 0.369065 0.265883 0.266820 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.282832 0.278714 0.169754 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.442493 0.294163 0.183502 0.046 Uiso 1 1 calc GR . . . .
C20 C 0.6403(2) 0.37613(8) -0.07533(15) 0.0363(5) Uani 1 1 d . . . . .
H20A H 0.586527 0.392216 -0.027493 0.054 Uiso 1 1 calc GR . . . .
H20B H 0.582187 0.372291 -0.133848 0.054 Uiso 1 1 calc GR . . . .
H20C H 0.718494 0.399944 -0.085490 0.054 Uiso 1 1 calc GR . . . .
C9 C 0.7458(2) -0.13973(7) 0.18913(14) 0.0314(4) Uani 1 1 d . . . . .
H9A H 0.669585 -0.138324 0.229503 0.047 Uiso 1 1 calc GR . . . .
H9B H 0.828714 -0.153008 0.225160 0.047 Uiso 1 1 calc GR . . . .
H9C H 0.722227 -0.164565 0.136714 0.047 Uiso 1 1 calc GR . . . .
C24 C 0.5546(2) 0.12250(7) 0.35446(12) 0.0302(4) Uani 1 1 d . . . . .
H24A H 0.454567 0.124066 0.341322 0.045 Uiso 1 1 calc GR . . . .
H24B H 0.576772 0.116039 0.421331 0.045 Uiso 1 1 calc GR . . . .
H24C H 0.591782 0.092654 0.318557 0.045 Uiso 1 1 calc GR . . . .
C27 C 0.30788(17) 0.16816(8) 0.19129(13) 0.0276(4) Uani 1 1 d . . . . .
H27A H 0.335723 0.131870 0.170813 0.041 Uiso 1 1 calc GR . . . .
H27B H 0.216016 0.176743 0.162399 0.041 Uiso 1 1 calc GR . . . .
H27C H 0.306239 0.168447 0.259437 0.041 Uiso 1 1 calc GR . . . .
C11 C 0.9441(14) 0.0844(4) -0.0158(10) 0.021(2) Uani 0.41(2) 1 d . . P C 1
H11A H 0.909696 0.073462 -0.079821 0.025 Uiso 0.41(2) 1 calc R . P C 1
H11B H 1.030563 0.064657 0.002547 0.025 Uiso 0.41(2) 1 calc R . P C 1
C10 C 0.9753(8) 0.0873(3) 0.0147(7) 0.0199(13) Uani 0.59(2) 1 d . . P C -1
H10A H 0.988477 0.065521 -0.041994 0.024 Uiso 0.59(2) 1 calc R . P C -1
H10B H 1.052101 0.079993 0.062342 0.024 Uiso 0.59(2) 1 calc R . P C -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P2 P1 2.1937(5) . ?
P2 C26 1.9073(15) . ?
P2 C22 1.9125(16) . ?
P1 C1 1.7600(15) . ?
N2 C1 1.3687(19) . ?
N2 C13 1.4380(19) . ?
N2 C12 1.4774(19) . ?
N1 C1 1.3670(19) . ?
N1 C2 1.4339(19) . ?
N1 C11 1.464(10) . ?
N1 C10 1.480(8) . ?
C18 C13 1.398(2) . ?
C18 C21 1.507(2) . ?
C18 C17 1.392(2) . ?
C2 C7 1.394(2) . ?
C2 C3 1.396(2) . ?
C14 C13 1.395(2) . ?
C14 C15 1.392(2) . ?
C14 C19 1.501(2) . ?
C15 C16 1.388(2) . ?
C7 C6 1.393(2) . ?
C7 C1AA 1.505(2) . ?
C6 C5 1.388(2) . ?
C4 C5 1.390(2) . ?
C4 C3 1.393(2) . ?
C26 C29 1.529(2) . ?
C26 C28 1.538(2) . ?
C26 C27 1.525(2) . ?
C22 C25 1.534(2) . ?
C22 C23 1.535(2) . ?
C22 C24 1.523(2) . ?
C12 C11 1.557(11) . ?
C12 C10 1.509(8) . ?
C5 C9 1.510(2) . ?
C16 C17 1.389(2) . ?
C16 C20 1.508(2) . ?
C3 C8 1.507(2) . ?
C11 C10 0.518(9) . ?

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
C26 P2 P1 101.91(5) . . ?
C26 P2 C22 108.70(7) . . ?
C22 P2 P1 99.06(5) . . ?
C1 P1 P2 104.09(5) . . ?
C1 N2 C13 125.95(12) . . ?
C1 N2 C12 111.62(12) . . ?
C13 N2 C12 116.24(12) . . ?
C1 N1 C2 124.77(12) . . ?
C1 N1 C11 114.0(4) . . ?
C1 N1 C10 112.3(3) . . ?
C2 N1 C11 121.2(4) . . ?
C2 N1 C10 119.2(3) . . ?
C11 N1 C10 20.2(4) . . ?
N2 C1 P1 134.46(11) . . ?
N1 C1 P1 118.14(11) . . ?
N1 C1 N2 107.39(12) . . ?
C13 C18 C21 121.44(14) . . ?
C17 C18 C13 118.14(14) . . ?
C17 C18 C21 120.42(15) . . ?
C7 C2 N1 118.92(14) . . ?
C7 C2 C3 121.67(14) . . ?
C3 C2 N1 119.35(14) . . ?
C13 C14 C19 121.25(14) . . ?
C15 C14 C13 118.21(14) . . ?
C15 C14 C19 120.54(14) . . ?
C18 C13 N2 119.26(13) . . ?
C14 C13 N2 118.87(13) . . ?
C14 C13 C18 121.54(14) . . ?
C16 C15 C14 121.79(15) . . ?
C2 C7 C1AA 120.86(14) . . ?
C6 C7 C2 118.24(14) . . ?
C6 C7 C1AA 120.90(14) . . ?
C5 C6 C7 121.71(15) . . ?
C5 C4 C3 121.80(15) . . ?
C29 C26 P2 105.62(10) . . ?
C29 C26 C28 106.55(14) . . ?
C28 C26 P2 109.14(11) . . ?
C27 C26 P2 116.00(11) . . ?
C27 C26 C29 108.93(14) . . ?
C27 C26 C28 110.11(14) . . ?
C25 C22 P2 110.06(11) . . ?
C25 C22 C23 107.19(14) . . ?
C23 C22 P2 103.52(11) . . ?
C24 C22 P2 117.57(11) . . ?
C24 C22 C25 108.66(14) . . ?
C24 C22 C23 109.30(15) . . ?
N2 C12 C11 103.8(4) . . ?
N2 C12 C10 103.8(3) . . ?
C10 C12 C11 19.4(3) . . ?
C6 C5 C4 118.48(15) . . ?
C6 C5 C9 120.90(15) . . ?
C4 C5 C9 120.60(16) . . ?
C15 C16 C17 118.51(15) . . ?
C15 C16 C20 120.94(17) . . ?
C17 C16 C20 120.54(16) . . ?
C16 C17 C18 121.77(15) . . ?
C2 C3 C8 121.37(15) . . ?
C4 C3 C2 118.09(15) . . ?
C4 C3 C8 120.54(15) . . ?
N1 C11 C12 100.5(6) . . ?
C10 C11 N1 81.5(19) . . ?
C10 C11 C12 75.1(19) . . ?
N1 C10 C12 102.0(4) . . ?
C11 C10 N1 78.2(19) . . ?
C11 C10 C12 85.6(19) . . ?

_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 -0.888 0.000 0.500 443.4 83.4 ?
2 -0.051 0.500 0.000 443.4 83.4 ?

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

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1584230'
_audit_update_record             
;
2017-11-06 deposited with the CCDC.
2018-02-19 downloaded from the CCDC.
;
_audit_creation_date             2017-03-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H44 As N2 P, C7 H8'
_chemical_formula_sum            'C36 H52 As N2 P'
_chemical_formula_weight         618.68
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.4313(5)
_cell_length_b                   11.7613(7)
_cell_length_c                   16.5108(9)
_cell_angle_alpha                88.700(2)
_cell_angle_beta                 82.678(3)
_cell_angle_gamma                71.476(2)
_cell_volume                     1722.09(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9756
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      26.718
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.856
_shelx_estimated_absorpt_T_min   0.641
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.8118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1260 before and 0.0398 after correction. The Ratio of minimum to maximum transmission is 0.8747. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.461
_exptl_crystal_size_mid          0.164
_exptl_crystal_size_min          0.151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            38793
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.783
_diffrn_reflns_theta_min         2.229
_diffrn_ambient_temperature      110.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6681
_reflns_number_total             7311
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0273
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+0.9630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0688
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C2B) = Uanis(C3B)
3. Others
 Sof(N1A)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(N1B)=Sof(C2B)=Sof(H2BA)=Sof(H2BB)=Sof(C3B)=Sof(H3BA)=Sof(H3BB)=FVAR(1)
 Sof(C28B)=Sof(H28D)=Sof(H28E)=Sof(H28F)=1-FVAR(2)
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Sof(C29B)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(3)
 Sof(C29A)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(3)
 Sof(C25B)=Sof(H25D)=Sof(H25E)=Sof(H25F)=Sof(C24B)=Sof(H24D)=Sof(H24E)=
 Sof(H24F)=1-FVAR(4)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C24A)=Sof(H24A)=Sof(H24B)=
 Sof(H24C)=FVAR(4)
4.a Secondary CH2 refined with riding coordinates:
 C2B(H2BA,H2BB), C3B(H3BA,H3BB), C2A(H2AA,H2AB), C3A(H3AA,H3AB)
4.b Aromatic/amide H refined with riding coordinates:
 C15(H15), C8(H8), C17(H17), C6(H6), C32(H32), C36(H36), C33(H33), C35(H35),
 C34(H34)
4.c Idealised Me refined as rotating group:
 C28A(H28A,H28B,H28C), C28B(H28D,H28E,H28F), C29A(H29A,H29B,H29C), C29B(H29D,
 H29E,H29F), C25A(H25A,H25B,H25C), C24A(H24A,H24B,H24C), C25B(H25D,H25E,H25F),
 C24B(H24D,H24E,H24F), C19(H19A,H19B,H19C), C27(H27A,H27B,H27C), C23(H23A,H23B,
 H23C), C12(H12A,H12B,H12C), C20(H20A,H20B,H20C), C10(H10A,H10B,H10C), C21(H21A,
 H21B,H21C), C11(H11A,H11B,H11C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1B N 0.6730(10) 0.1914(10) 0.2824(6) 0.0161(13) Uani 0.48(2) 1 d . . P A 1
C2B C 0.7640(7) 0.2626(10) 0.3087(7) 0.0306(14) Uani 0.48(2) 1 d . . P A 1
H2BA H 0.8197 0.2229 0.3540 0.037 Uiso 0.48(2) 1 calc R . P A 1
H2BB H 0.8373 0.2725 0.2628 0.037 Uiso 0.48(2) 1 calc R . P A 1
C3B C 0.6544(11) 0.3796(11) 0.3360(7) 0.0306(14) Uani 0.48(2) 1 d . . P A 1
H3BA H 0.6726 0.4438 0.3005 0.037 Uiso 0.48(2) 1 calc R . P A 1
H3BB H 0.6649 0.3978 0.3928 0.037 Uiso 0.48(2) 1 calc R . P A 1
N1A N 0.6584(10) 0.2271(10) 0.2711(6) 0.0210(14) Uani 0.52(2) 1 d . . P A 2
C2A C 0.7469(8) 0.3045(12) 0.2865(7) 0.0345(19) Uani 0.52(2) 1 d . . P A 2
H2AA H 0.7939 0.3288 0.2348 0.041 Uiso 0.52(2) 1 calc R . P A 2
H2AB H 0.8266 0.2641 0.3208 0.041 Uiso 0.52(2) 1 calc R . P A 2
C3A C 0.6302(10) 0.4105(8) 0.3310(6) 0.0338(16) Uani 0.52(2) 1 d . . P A 2
H3AA H 0.6522 0.4203 0.3871 0.041 Uiso 0.52(2) 1 calc R . P A 2
H3AB H 0.6206 0.4858 0.3009 0.041 Uiso 0.52(2) 1 calc R . P A 2
C28A C 0.3806(9) 0.1167(16) 0.0890(5) 0.0306(17) Uani 0.67(4) 1 d . . P B 1
H28A H 0.4905 0.0812 0.0784 0.046 Uiso 0.67(4) 1 calc GR . P B 1
H28B H 0.3550 0.1990 0.1099 0.046 Uiso 0.67(4) 1 calc GR . P B 1
H28C H 0.3368 0.1173 0.0382 0.046 Uiso 0.67(4) 1 calc GR . P B 1
C28B C 0.3895(19) 0.075(3) 0.0941(10) 0.029(3) Uani 0.33(4) 1 d . . P B 2
H28D H 0.3426 0.0744 0.0445 0.043 Uiso 0.33(4) 1 calc GR . P B 2
H28E H 0.4940 0.0215 0.0861 0.043 Uiso 0.33(4) 1 calc GR . P B 2
H28F H 0.3883 0.1568 0.1056 0.043 Uiso 0.33(4) 1 calc GR . P B 2
C29A C 0.3737(10) -0.0848(4) 0.1124(4) 0.0313(16) Uani 0.476(15) 1 d . . P B 1
H29A H 0.3296 -0.0801 0.0613 0.047 Uiso 0.476(15) 1 calc GR . P B 1
H29B H 0.3463 -0.1448 0.1475 0.047 Uiso 0.476(15) 1 calc GR . P B 1
H29C H 0.4837 -0.1079 0.1002 0.047 Uiso 0.476(15) 1 calc GR . P B 1
C29B C 0.3086(8) -0.0932(4) 0.1408(4) 0.0307(16) Uani 0.524(15) 1 d . . P B 2
H29D H 0.2590 -0.0940 0.0922 0.046 Uiso 0.524(15) 1 calc GR . P B 2
H29E H 0.2520 -0.1175 0.1883 0.046 Uiso 0.524(15) 1 calc GR . P B 2
H29F H 0.4116 -0.1493 0.1324 0.046 Uiso 0.524(15) 1 calc GR . P B 2
C25A C 0.3187(8) -0.1519(4) 0.3222(3) 0.0369(15) Uani 0.510(9) 1 d . . P C 1
H25A H 0.2747 -0.1883 0.3687 0.055 Uiso 0.510(9) 1 calc GR . P C 1
H25B H 0.4210 -0.2044 0.3036 0.055 Uiso 0.510(9) 1 calc GR . P C 1
H25C H 0.2566 -0.1414 0.2776 0.055 Uiso 0.510(9) 1 calc GR . P C 1
C24A C 0.1482(5) 0.0524(6) 0.3648(3) 0.0321(11) Uani 0.510(9) 1 d . . P C 1
H24A H 0.0928 0.0439 0.3201 0.048 Uiso 0.510(9) 1 calc GR . P C 1
H24B H 0.1472 0.1357 0.3685 0.048 Uiso 0.510(9) 1 calc GR . P C 1
H24C H 0.1001 0.0307 0.4163 0.048 Uiso 0.510(9) 1 calc GR . P C 1
C25B C 0.4012(7) -0.1866(4) 0.3404(3) 0.0307(12) Uani 0.490(9) 1 d . . P C 2
H25D H 0.3579 -0.2228 0.3873 0.046 Uiso 0.490(9) 1 calc GR . P C 2
H25E H 0.5104 -0.2083 0.3404 0.046 Uiso 0.490(9) 1 calc GR . P C 2
H25F H 0.3800 -0.2162 0.2897 0.046 Uiso 0.490(9) 1 calc GR . P C 2
C24B C 0.1650(5) -0.0117(7) 0.3630(3) 0.0296(12) Uani 0.490(9) 1 d . . P C 2
H24D H 0.1305 -0.0498 0.3207 0.044 Uiso 0.490(9) 1 calc GR . P C 2
H24E H 0.1156 0.0753 0.3630 0.044 Uiso 0.490(9) 1 calc GR . P C 2
H24F H 0.1396 -0.0430 0.4165 0.044 Uiso 0.490(9) 1 calc GR . P C 2
As1 As 0.43361(2) 0.02682(2) 0.25134(2) 0.01905(5) Uani 1 1 d . . . . .
P1 P 0.35040(4) 0.22754(4) 0.28956(3) 0.02282(9) Uani 1 1 d . . . . .
C15 C 0.83038(17) 0.01594(14) 0.09283(10) 0.0225(3) Uani 1 1 d . . . . .
H15 H 0.8383 0.0221 0.0351 0.027 Uiso 1 1 calc R . . . .
C14 C 0.75094(17) 0.11765(15) 0.14096(10) 0.0248(3) Uani 1 1 d . . . . .
C4 C 0.36108(18) 0.45483(16) 0.37049(10) 0.0282(4) Uani 1 1 d . . . . .
C13 C 0.73981(17) 0.10555(17) 0.22567(11) 0.0293(4) Uani 1 1 d . . . . .
C26 C 0.31366(19) 0.03788(15) 0.15627(11) 0.0294(4) Uani 1 1 d . . . . .
C5 C 0.2754(2) 0.54643(17) 0.32539(11) 0.0311(4) Uani 1 1 d . . . . .
C18 C 0.80818(18) -0.00244(19) 0.26178(10) 0.0316(4) Uani 1 1 d . . . . .
C16 C 0.89818(17) -0.09391(15) 0.12677(10) 0.0248(3) Uani 1 1 d . . . . .
C19 C 0.68136(19) 0.23623(16) 0.10271(12) 0.0339(4) Uani 1 1 d . . . . .
H19A H 0.7400 0.2898 0.1102 0.051 Uiso 1 1 calc GR . . . .
H19B H 0.5775 0.2723 0.1287 0.051 Uiso 1 1 calc GR . . . .
H19C H 0.6812 0.2239 0.0442 0.051 Uiso 1 1 calc GR . . . .
C22 C 0.3244(2) -0.03726(18) 0.34684(11) 0.0354(4) Uani 1 1 d . . . . .
C8 C 0.18865(19) 0.52758(18) 0.49116(11) 0.0326(4) Uani 1 1 d . . . . .
H8 H 0.1581 0.5204 0.5476 0.039 Uiso 1 1 calc R . . . .
C17 C 0.88690(18) -0.10113(17) 0.21145(10) 0.0290(4) Uani 1 1 d . . . . .
H17 H 0.9343 -0.1755 0.2355 0.035 Uiso 1 1 calc R . . . .
C6 C 0.1461(2) 0.62868(18) 0.36586(12) 0.0342(4) Uani 1 1 d . . . . .
H6 H 0.0867 0.6920 0.3359 0.041 Uiso 1 1 calc R . . . .
C1 C 0.51496(18) 0.26434(16) 0.29752(10) 0.0272(4) Uani 1 1 d . . . . .
C9 C 0.31997(19) 0.44379(17) 0.45364(11) 0.0296(4) Uani 1 1 d . . . . .
C27 C 0.1462(2) 0.1050(2) 0.17219(13) 0.0411(5) Uani 1 1 d . . . . .
H27A H 0.1305 0.1833 0.1976 0.062 Uiso 1 1 calc GR . . . .
H27B H 0.0965 0.0585 0.2089 0.062 Uiso 1 1 calc GR . . . .
H27C H 0.1033 0.1165 0.1204 0.062 Uiso 1 1 calc GR . . . .
C7 C 0.1018(2) 0.62070(18) 0.44852(12) 0.0346(4) Uani 1 1 d . . . . .
C23 C 0.3926(2) -0.0190(2) 0.42162(12) 0.0400(5) Uani 1 1 d . . . . .
H23A H 0.3516 -0.0564 0.4686 0.060 Uiso 1 1 calc GR . . . .
H23B H 0.3680 0.0670 0.4328 0.060 Uiso 1 1 calc GR . . . .
H23C H 0.5023 -0.0559 0.4120 0.060 Uiso 1 1 calc GR . . . .
C12 C 0.4134(2) 0.34435(19) 0.50146(12) 0.0399(4) Uani 1 1 d . . . . .
H12A H 0.4333 0.2676 0.4730 0.060 Uiso 1 1 calc GR . . . .
H12B H 0.3589 0.3427 0.5559 0.060 Uiso 1 1 calc GR . . . .
H12C H 0.5092 0.3578 0.5068 0.060 Uiso 1 1 calc GR . . . .
C20 C 0.9821(2) -0.20277(16) 0.07368(12) 0.0350(4) Uani 1 1 d . . . . .
H20A H 0.9284 -0.2620 0.0813 0.053 Uiso 1 1 calc GR . . . .
H20B H 1.0839 -0.2378 0.0889 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.9885 -0.1795 0.0163 0.053 Uiso 1 1 calc GR . . . .
C10 C 0.3205(3) 0.5566(2) 0.23511(12) 0.0431(5) Uani 1 1 d . . . . .
H10A H 0.4174 0.5721 0.2265 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.2434 0.6228 0.2132 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.3299 0.4815 0.2071 0.065 Uiso 1 1 calc GR . . . .
C31 C 0.7682(3) 0.5560(2) 0.10422(15) 0.0479(5) Uani 1 1 d . . . . .
C32 C 0.7267(3) 0.6281(2) 0.17479(16) 0.0553(6) Uani 1 1 d . . . . .
H32 H 0.6348 0.6928 0.1815 0.066 Uiso 1 1 calc R . . . .
C21 C 0.7935(2) -0.0140(3) 0.35325(12) 0.0568(7) Uani 1 1 d . . . . .
H21A H 0.8600 0.0232 0.3756 0.085 Uiso 1 1 calc GR . . . .
H21B H 0.8220 -0.0990 0.3672 0.085 Uiso 1 1 calc GR . . . .
H21C H 0.6889 0.0264 0.3765 0.085 Uiso 1 1 calc GR . . . .
C11 C -0.0367(2) 0.7137(2) 0.49130(15) 0.0516(6) Uani 1 1 d . . . . .
H11A H -0.0640 0.6852 0.5454 0.077 Uiso 1 1 calc GR . . . .
H11B H -0.1205 0.7271 0.4590 0.077 Uiso 1 1 calc GR . . . .
H11C H -0.0151 0.7891 0.4972 0.077 Uiso 1 1 calc GR . . . .
C36 C 0.9059(3) 0.46495(19) 0.0984(2) 0.0646(7) Uani 1 1 d . . . . .
H36 H 0.9392 0.4145 0.0510 0.078 Uiso 1 1 calc R . . . .
C33 C 0.8226(5) 0.6037(3) 0.23538(17) 0.0764(10) Uani 1 1 d . . . . .
H33 H 0.7948 0.6523 0.2836 0.092 Uiso 1 1 calc R . . . .
C35 C 0.9930(4) 0.4474(3) 0.1595(3) 0.0907(13) Uani 1 1 d . . . . .
H35 H 1.0870 0.3849 0.1535 0.109 Uiso 1 1 calc R . . . .
C34 C 0.9528(5) 0.5133(4) 0.2269(3) 0.0941(13) Uani 1 1 d . . . . .
H34 H 1.0155 0.4969 0.2692 0.113 Uiso 1 1 calc R . . . .
C30 C 0.6684(4) 0.5766(4) 0.0383(2) 0.0926(11) Uani 1 1 d . . . . .
H30A H 0.5766 0.5572 0.0584 0.139 Uiso 1 1 calc GR . . . .
H30B H 0.7217 0.5252 -0.0092 0.139 Uiso 1 1 calc GR . . . .
H30C H 0.6414 0.6609 0.0225 0.139 Uiso 1 1 calc GR . . . .
N2 N 0.49873(16) 0.37339(14) 0.33145(9) 0.0339(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1B C2B 1.481(10) . ?
N1B C13 1.335(10) . ?
N1B C1 1.457(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C2B C3B 1.474(7) . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C3B N2 1.504(10) . ?
N1A C2A 1.462(10) . ?
N1A C13 1.549(9) . ?
N1A C1 1.302(9) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C3A 1.507(6) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A N2 1.439(9) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C26 1.624(15) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C28B C26 1.322(18) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C26 1.534(5) . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C29B C26 1.585(5) . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C25A C22 1.437(4) . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
C24A C22 1.655(5) . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C25B C22 1.674(5) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C24B C22 1.427(4) . ?
As1 P1 2.3133(4) . ?
As1 C26 2.0275(16) . ?
As1 C22 2.0347(17) . ?
P1 C1 1.7593(16) . ?
C15 H15 0.9500 . ?
C15 C14 1.395(2) . ?
C15 C16 1.388(2) . ?
C14 C13 1.397(2) . ?
C14 C19 1.503(3) . ?
C4 C5 1.390(3) . ?
C4 C9 1.393(2) . ?
C4 N2 1.429(2) . ?
C13 C18 1.388(3) . ?
C26 C27 1.516(2) . ?
C5 C6 1.393(3) . ?
C5 C10 1.510(3) . ?
C18 C17 1.388(3) . ?
C18 C21 1.506(3) . ?
C16 C17 1.391(2) . ?
C16 C20 1.505(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C22 C23 1.512(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.395(2) . ?
C8 C7 1.381(3) . ?
C17 H17 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.386(3) . ?
C1 N2 1.367(2) . ?
C9 C12 1.500(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 C11 1.514(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C31 C32 1.396(3) . ?
C31 C36 1.390(3) . ?
C31 C30 1.494(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C35 1.353(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.338(5) . ?
C35 H35 0.9500 . ?
C35 C34 1.314(5) . ?
C34 H34 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C13 N1B C2B 117.6(7) . . ?
C13 N1B C1 128.7(7) . . ?
C1 N1B C2B 107.7(6) . . ?
N1B C2B H2BA 110.7 . . ?
N1B C2B H2BB 110.7 . . ?
H2BA C2B H2BB 108.8 . . ?
C3B C2B N1B 105.3(5) . . ?
C3B C2B H2BA 110.7 . . ?
C3B C2B H2BB 110.7 . . ?
C2B C3B H3BA 110.1 . . ?
C2B C3B H3BB 110.1 . . ?
C2B C3B N2 108.1(6) . . ?
H3BA C3B H3BB 108.4 . . ?
N2 C3B H3BA 110.1 . . ?
N2 C3B H3BB 110.1 . . ?
C2A N1A C13 118.7(6) . . ?
C1 N1A C2A 117.6(6) . . ?
C1 N1A C13 123.8(7) . . ?
N1A C2A H2AA 111.2 . . ?
N1A C2A H2AB 111.2 . . ?
N1A C2A C3A 102.6(5) . . ?
H2AA C2A H2AB 109.2 . . ?
C3A C2A H2AA 111.2 . . ?
C3A C2A H2AB 111.2 . . ?
C2A C3A H3AA 111.8 . . ?
C2A C3A H3AB 111.8 . . ?
H3AA C3A H3AB 109.6 . . ?
N2 C3A C2A 99.6(5) . . ?
N2 C3A H3AA 111.8 . . ?
N2 C3A H3AB 111.8 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C26 C28A H28A 109.5 . . ?
C26 C28A H28B 109.5 . . ?
C26 C28A H28C 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C26 C28B H28D 109.5 . . ?
C26 C28B H28E 109.5 . . ?
C26 C28B H28F 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26 C29A H29A 109.5 . . ?
C26 C29A H29B 109.5 . . ?
C26 C29A H29C 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C26 C29B H29D 109.5 . . ?
C26 C29B H29E 109.5 . . ?
C26 C29B H29F 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C22 C25A H25A 109.5 . . ?
C22 C25A H25B 109.5 . . ?
C22 C25A H25C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C22 C24A H24A 109.5 . . ?
C22 C24A H24B 109.5 . . ?
C22 C24A H24C 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C22 C25B H25D 109.5 . . ?
C22 C25B H25E 109.5 . . ?
C22 C25B H25F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C22 C24B H24D 109.5 . . ?
C22 C24B H24E 109.5 . . ?
C22 C24B H24F 109.5 . . ?
C26 As1 P1 98.49(5) . . ?
C26 As1 C22 106.48(8) . . ?
C22 As1 P1 98.89(6) . . ?
C1 P1 As1 105.21(6) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
C16 C15 C14 122.00(15) . . ?
C15 C14 C13 117.68(16) . . ?
C15 C14 C19 120.97(15) . . ?
C13 C14 C19 121.35(15) . . ?
C5 C4 C9 121.69(16) . . ?
C5 C4 N2 119.13(16) . . ?
C9 C4 N2 119.11(17) . . ?
N1B C13 C14 127.3(5) . . ?
N1B C13 C18 110.7(5) . . ?
C14 C13 N1A 111.9(5) . . ?
C18 C13 N1A 125.9(5) . . ?
C18 C13 C14 121.91(15) . . ?
C28A C26 As1 104.8(3) . . ?
C28B C26 C29B 112.1(12) . . ?
C28B C26 As1 105.5(7) . . ?
C28B C26 C27 116.1(10) . . ?
C29A C26 C28A 99.6(6) . . ?
C29A C26 As1 106.7(2) . . ?
C29B C26 As1 106.39(17) . . ?
C27 C26 C28A 104.9(4) . . ?
C27 C26 C29A 121.5(3) . . ?
C27 C26 C29B 99.8(3) . . ?
C27 C26 As1 116.66(13) . . ?
C4 C5 C6 118.07(16) . . ?
C4 C5 C10 121.13(17) . . ?
C6 C5 C10 120.80(18) . . ?
C13 C18 C17 118.39(16) . . ?
C13 C18 C21 121.09(19) . . ?
C17 C18 C21 120.5(2) . . ?
C15 C16 C17 118.32(15) . . ?
C15 C16 C20 121.10(15) . . ?
C17 C16 C20 120.58(16) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25A C22 C24A 107.0(3) . . ?
C25A C22 As1 107.66(18) . . ?
C25A C22 C23 123.1(3) . . ?
C24A C22 As1 109.0(2) . . ?
C25B C22 As1 105.52(17) . . ?
C24B C22 C25B 107.1(3) . . ?
C24B C22 As1 125.2(3) . . ?
C24B C22 C23 112.3(2) . . ?
C23 C22 C24A 103.4(2) . . ?
C23 C22 C25B 96.7(2) . . ?
C23 C22 As1 106.11(11) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C7 C8 C9 121.85(17) . . ?
C18 C17 C16 121.68(17) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C5 C6 H6 119.1 . . ?
C7 C6 C5 121.88(18) . . ?
C7 C6 H6 119.1 . . ?
N1B C1 P1 130.4(4) . . ?
N1A C1 P1 140.0(4) . . ?
N1A C1 N2 101.5(4) . . ?
N2 C1 N1B 111.4(4) . . ?
N2 C1 P1 117.76(12) . . ?
C4 C9 C8 118.06(17) . . ?
C4 C9 C12 121.08(16) . . ?
C8 C9 C12 120.86(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C8 C7 C6 118.44(17) . . ?
C8 C7 C11 120.93(18) . . ?
C6 C7 C11 120.62(19) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C31 C30 121.1(3) . . ?
C36 C31 C32 116.9(2) . . ?
C36 C31 C30 122.0(3) . . ?
C31 C32 H32 120.5 . . ?
C31 C32 C33 118.9(3) . . ?
C33 C32 H32 120.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C31 C36 H36 119.6 . . ?
C35 C36 C31 120.7(3) . . ?
C35 C36 H36 119.6 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C36 C35 H35 118.7 . . ?
C34 C35 C36 122.6(3) . . ?
C34 C35 H35 118.7 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 N2 C3B 125.9(4) . . ?
C4 N2 C3A 115.6(4) . . ?
C1 N2 C3B 107.3(4) . . ?
C1 N2 C3A 118.7(4) . . ?
C1 N2 C4 125.64(13) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
