# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound-1-Cis

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N2 P2 Se2'
_chemical_formula_sum            'C26 H26 N2 P2 Se2'
_chemical_formula_weight         586.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '

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

_cell_length_a                   23.2423(12)
_cell_length_b                   12.0610(7)
_cell_length_c                   9.2715(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.372(6)
_cell_angle_gamma                90
_cell_volume                     2538.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2348
_cell_measurement_theta_min      3.8921
_cell_measurement_theta_max      70.6333

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_absorpt_coefficient_mu    4.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4948
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.89
_diffrn_reflns_theta_max         70.74
_reflns_number_total             2396
_reflns_number_gt                1993
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2396
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0340
_refine_ls_wR_factor_ref         0.0950
_refine_ls_wR_factor_gt          0.0867
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.414105(15) 0.74441(3) 0.07482(4) 0.04782(14) Uani 1 1 d . . .
P1 P 0.40225(3) 0.66151(6) 0.26790(7) 0.03550(18) Uani 1 1 d . . .
N1 N 0.45382(10) 0.57040(18) 0.3433(2) 0.0364(5) Uani 1 1 d . . .
H1 H 0.4722 0.5787 0.4335 0.044 Uiso 1 1 calc R . .
C1 C 0.33397(12) 0.5840(2) 0.2339(3) 0.0382(6) Uani 1 1 d . . .
C2 C 0.28468(14) 0.6286(3) 0.1412(4) 0.0530(8) Uani 1 1 d . . .
H2 H 0.2871 0.6971 0.0969 0.064 Uiso 1 1 calc R . .
C3 C 0.23183(15) 0.5716(4) 0.1144(4) 0.0678(10) Uani 1 1 d . . .
H3 H 0.1985 0.6029 0.0548 0.081 Uiso 1 1 calc R . .
C4 C 0.22842(15) 0.4689(3) 0.1756(4) 0.0647(10) Uani 1 1 d . . .
H4 H 0.1933 0.4293 0.1545 0.078 Uiso 1 1 calc R . .
C5 C 0.27729(16) 0.4248(3) 0.2685(4) 0.0614(9) Uani 1 1 d . . .
H5 H 0.2747 0.3560 0.3119 0.074 Uiso 1 1 calc R . .
C6 C 0.32988(14) 0.4812(3) 0.2978(4) 0.0503(7) Uani 1 1 d . . .
H6 H 0.3627 0.4505 0.3603 0.060 Uiso 1 1 calc R . .
C7 C 0.46822(12) 0.4761(2) 0.2573(3) 0.0411(6) Uani 1 1 d . . .
H7A H 0.4429 0.4780 0.1595 0.049 Uiso 1 1 calc R . .
H7B H 0.4602 0.4077 0.3046 0.049 Uiso 1 1 calc R . .
C8 C 0.40035(14) 0.7545(2) 0.4201(3) 0.0411(6) Uani 1 1 d . . .
C9 C 0.36795(19) 0.7283(3) 0.5243(4) 0.0607(10) Uani 1 1 d . . .
H9 H 0.3463 0.6629 0.5153 0.073 Uiso 1 1 calc R . .
C10 C 0.3676(2) 0.7985(4) 0.6414(4) 0.0790(13) Uani 1 1 d . . .
H10 H 0.3460 0.7800 0.7115 0.095 Uiso 1 1 calc R . .
C11 C 0.39909(19) 0.8957(4) 0.6546(4) 0.0787(12) Uani 1 1 d . . .
H11 H 0.3981 0.9436 0.7326 0.094 Uiso 1 1 calc R . .
C12 C 0.43211(17) 0.9223(3) 0.5527(5) 0.0745(11) Uani 1 1 d . . .
H12 H 0.4542 0.9872 0.5635 0.089 Uiso 1 1 calc R . .
C13 C 0.43255(14) 0.8525(3) 0.4340(4) 0.0565(8) Uani 1 1 d . . .
H13 H 0.4543 0.8712 0.3642 0.068 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Se1 P1 2.1194(7) . ?
P1 N1 1.665(2) . ?
P1 C1 1.810(3) . ?
P1 C8 1.810(3) . ?
N1 C7 1.468(3) . ?
N1 H1 0.8600 . ?
C1 C2 1.385(4) . ?
C1 C6 1.386(4) . ?
C2 C3 1.383(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C7 1.512(5) 2_655 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.383(5) . ?
C8 C13 1.391(4) . ?
C9 C10 1.378(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.373(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.387(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C1 104.94(12) . . ?
N1 P1 C8 102.55(12) . . ?
C1 P1 C8 106.78(13) . . ?
N1 P1 Se1 116.97(8) . . ?
C1 P1 Se1 111.35(9) . . ?
C8 P1 Se1 113.29(10) . . ?
C7 N1 P1 120.73(18) . . ?
C7 N1 H1 119.6 . . ?
P1 N1 H1 119.6 . . ?
C2 C1 C6 119.3(3) . . ?
C2 C1 P1 119.1(2) . . ?
C6 C1 P1 121.7(2) . . ?
C3 C2 C1 120.2(3) . . ?
C3 C2 H2 119.9 . . ?
C1 C2 H2 119.9 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 120.8(3) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
N1 C7 C7 112.9(2) . 2_655 ?
N1 C7 H7A 109.0 . . ?
C7 C7 H7A 109.0 2_655 . ?
N1 C7 H7B 109.0 . . ?
C7 C7 H7B 109.0 2_655 . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C13 119.5(3) . . ?
C9 C8 P1 120.7(2) . . ?
C13 C8 P1 119.8(2) . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C11 C12 120.1(4) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 C7 66.4(2) . . . . ?
C8 P1 N1 C7 177.8(2) . . . . ?
Se1 P1 N1 C7 -57.6(2) . . . . ?
N1 P1 C1 C2 -165.2(2) . . . . ?
C8 P1 C1 C2 86.4(3) . . . . ?
Se1 P1 C1 C2 -37.7(3) . . . . ?
N1 P1 C1 C6 14.6(3) . . . . ?
C8 P1 C1 C6 -93.8(3) . . . . ?
Se1 P1 C1 C6 142.1(2) . . . . ?
C6 C1 C2 C3 0.8(5) . . . . ?
P1 C1 C2 C3 -179.4(3) . . . . ?
C1 C2 C3 C4 -2.1(6) . . . . ?
C2 C3 C4 C5 2.5(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C4 C5 C6 C1 0.3(5) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
P1 C1 C6 C5 -179.6(3) . . . . ?
P1 N1 C7 C7 119.7(3) . . . 2_655 ?
N1 P1 C8 C9 -82.9(3) . . . . ?
C1 P1 C8 C9 27.2(3) . . . . ?
Se1 P1 C8 C9 150.1(3) . . . . ?
N1 P1 C8 C13 96.1(3) . . . . ?
C1 P1 C8 C13 -153.9(3) . . . . ?
Se1 P1 C8 C13 -30.9(3) . . . . ?
C13 C8 C9 C10 -0.2(6) . . . . ?
P1 C8 C9 C10 178.8(3) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 -1.3(7) . . . . ?
C10 C11 C12 C13 1.6(7) . . . . ?
C11 C12 C13 C8 -1.2(6) . . . . ?
C9 C8 C13 C12 0.5(5) . . . . ?
P1 C8 C13 C12 -178.5(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        70.74
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 987282'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_1-Trans

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H26 N2 P2 Se2, 2(C4 H8 O)'
_chemical_formula_sum            'C34 H42 N2 O2 P2 Se2'
_chemical_formula_weight         730.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P b c a '

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

_cell_length_a                   16.5026(5)
_cell_length_b                   11.4432(3)
_cell_length_c                   18.3315(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3461.77(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6076
_cell_measurement_theta_min      3.6016
_cell_measurement_theta_max      70.5957

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1496
_exptl_absorpt_coefficient_mu    3.790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65903
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8871
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.82
_diffrn_reflns_theta_max         70.73
_reflns_number_total             3273
_reflns_number_gt                3068
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0507P)²+2.1001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3273
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0327
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0880
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.095012(14) 0.15200(2) 0.435802(13) 0.02772(11) Uani 1 1 d . . .
P1 P 0.01015(3) 0.26986(4) 0.39170(3) 0.02066(13) Uani 1 1 d . . .
O1 O 0.16869(13) 0.51737(18) 0.37588(13) 0.0596(6) Uani 1 1 d . . .
N1 N 0.01621(11) 0.40918(15) 0.41700(10) 0.0250(4) Uani 1 1 d . . .
H1 H 0.0236 0.4637 0.3854 0.030 Uiso 1 1 calc R . .
C1 C 0.00858(13) 0.43591(18) 0.49510(11) 0.0251(4) Uani 1 1 d . . .
H1A H 0.0584 0.4155 0.5201 0.030 Uiso 1 1 calc R . .
H1B H -0.0351 0.3902 0.5161 0.030 Uiso 1 1 calc R . .
C2 C -0.09348(12) 0.2314(2) 0.41465(12) 0.0244(4) Uani 1 1 d . . .
C8 C 0.01857(13) 0.28151(18) 0.29318(11) 0.0238(4) Uani 1 1 d . . .
C10 C -0.00809(18) 0.3827(2) 0.18052(14) 0.0430(6) Uani 1 1 d . . .
H10 H -0.0310 0.4454 0.1558 0.052 Uiso 1 1 calc R . .
C9 C -0.01608(17) 0.3744(2) 0.25569(13) 0.0379(6) Uani 1 1 d . . .
H9 H -0.0447 0.4313 0.2811 0.046 Uiso 1 1 calc R . .
C14 C 0.22351(19) 0.4446(3) 0.3398(2) 0.0605(8) Uani 1 1 d . . .
H14A H 0.2067 0.3635 0.3433 0.073 Uiso 1 1 calc R . .
H14B H 0.2774 0.4523 0.3605 0.073 Uiso 1 1 calc R . .
C17 C 0.1732(3) 0.6278(3) 0.3441(3) 0.0953(17) Uani 1 1 d . . .
H17A H 0.2125 0.6758 0.3695 0.114 Uiso 1 1 calc R . .
H17B H 0.1209 0.6664 0.3463 0.114 Uiso 1 1 calc R . .
C13 C 0.06030(16) 0.1972(2) 0.25452(13) 0.0335(5) Uani 1 1 d . . .
H13 H 0.0835 0.1344 0.2790 0.040 Uiso 1 1 calc R . .
C5 C -0.25196(16) 0.1768(3) 0.45361(17) 0.0452(6) Uani 1 1 d . . .
H5 H -0.3048 0.1590 0.4673 0.054 Uiso 1 1 calc R . .
C7 C -0.11138(15) 0.1243(2) 0.44711(14) 0.0335(5) Uani 1 1 d . . .
H7 H -0.0701 0.0708 0.4560 0.040 Uiso 1 1 calc R . .
C3 C -0.15626(14) 0.3107(2) 0.40158(14) 0.0348(5) Uani 1 1 d . . .
H3 H -0.1451 0.3825 0.3800 0.042 Uiso 1 1 calc R . .
C15 C 0.2222(3) 0.4854(6) 0.2621(2) 0.1022(18) Uani 1 1 d . . .
H15A H 0.2753 0.4780 0.2398 0.123 Uiso 1 1 calc R . .
H15B H 0.1832 0.4414 0.2335 0.123 Uiso 1 1 calc R . .
C11 C 0.03367(18) 0.2982(2) 0.14247(12) 0.0402(6) Uani 1 1 d . . .
H11 H 0.0388 0.3036 0.0921 0.048 Uiso 1 1 calc R . .
C16 C 0.1978(4) 0.6108(7) 0.2683(3) 0.134(2) Uani 1 1 d . . .
H16A H 0.2428 0.6616 0.2562 0.161 Uiso 1 1 calc R . .
H16B H 0.1531 0.6278 0.2355 0.161 Uiso 1 1 calc R . .
C12 C 0.06772(18) 0.2058(2) 0.17917(14) 0.0430(6) Uani 1 1 d . . .
H12 H 0.0959 0.1487 0.1535 0.052 Uiso 1 1 calc R . .
C6 C -0.19046(16) 0.0974(2) 0.46615(16) 0.0443(6) Uani 1 1 d . . .
H6 H -0.2022 0.0257 0.4875 0.053 Uiso 1 1 calc R . .
C4 C -0.23494(15) 0.2823(3) 0.42073(16) 0.0432(6) Uani 1 1 d . . .
H4 H -0.2767 0.3348 0.4113 0.052 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Se1 P1 2.1057(6) . ?
P1 N1 1.6634(18) . ?
P1 C8 1.816(2) . ?
P1 C2 1.815(2) . ?
O1 C17 1.394(4) . ?
O1 C14 1.396(4) . ?
N1 C1 1.469(3) . ?
N1 H1 0.8600 . ?
C1 C1 1.505(4) 5_566 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C7 1.394(3) . ?
C2 C3 1.398(3) . ?
C8 C13 1.381(3) . ?
C8 C9 1.389(3) . ?
C10 C11 1.377(4) . ?
C10 C9 1.387(3) . ?
C10 H10 0.9300 . ?
C9 H9 0.9300 . ?
C14 C15 1.501(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C17 C16 1.460(8) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C13 C12 1.390(3) . ?
C13 H13 0.9300 . ?
C5 C4 1.378(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C7 C6 1.385(4) . ?
C7 H7 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C15 C16 1.495(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C11 C12 1.373(4) . ?
C11 H11 0.9300 . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C12 H12 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C8 101.67(9) . . ?
N1 P1 C2 102.97(10) . . ?
C8 P1 C2 108.69(10) . . ?
N1 P1 Se1 117.83(7) . . ?
C8 P1 Se1 112.21(7) . . ?
C2 P1 Se1 112.47(8) . . ?
C17 O1 C14 108.0(3) . . ?
C1 N1 P1 117.78(14) . . ?
C1 N1 H1 121.1 . . ?
P1 N1 H1 121.1 . . ?
N1 C1 C1 109.6(2) . 5_566 ?
N1 C1 H1A 109.8 . . ?
C1 C1 H1A 109.8 5_566 . ?
N1 C1 H1B 109.8 . . ?
C1 C1 H1B 109.8 5_566 . ?
H1A C1 H1B 108.2 . . ?
C7 C2 C3 119.1(2) . . ?
C7 C2 P1 120.79(17) . . ?
C3 C2 P1 120.07(18) . . ?
C13 C8 C9 119.1(2) . . ?
C13 C8 P1 119.80(17) . . ?
C9 C8 P1 121.11(17) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C10 C9 C8 120.3(2) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
O1 C14 C15 104.8(3) . . ?
O1 C14 H14A 110.8 . . ?
C15 C14 H14A 110.8 . . ?
O1 C14 H14B 110.8 . . ?
C15 C14 H14B 110.8 . . ?
H14A C14 H14B 108.9 . . ?
O1 C17 C16 107.0(4) . . ?
O1 C17 H17A 110.3 . . ?
C16 C17 H17A 110.3 . . ?
O1 C17 H17B 110.3 . . ?
C16 C17 H17B 110.3 . . ?
H17A C17 H17B 108.6 . . ?
C8 C13 C12 120.3(2) . . ?
C8 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C4 C5 C6 119.9(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C7 C2 120.2(2) . . ?
C6 C7 H7 119.9 . . ?
C2 C7 H7 119.9 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C16 C15 C14 103.3(4) . . ?
C16 C15 H15A 111.1 . . ?
C14 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C14 C15 H15B 111.1 . . ?
H15A C15 H15B 109.1 . . ?
C12 C11 C10 119.8(2) . . ?
C12 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C17 C16 C15 106.0(4) . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C11 C12 C13 120.4(2) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C5 C6 C7 120.3(3) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C8 P1 N1 C1 177.81(16) . . . . ?
C2 P1 N1 C1 65.27(17) . . . . ?
Se1 P1 N1 C1 -59.14(17) . . . . ?
P1 N1 C1 C1 -163.70(19) . . . 5_566 ?
N1 P1 C2 C7 -137.9(2) . . . . ?
C8 P1 C2 C7 114.8(2) . . . . ?
Se1 P1 C2 C7 -10.1(2) . . . . ?
N1 P1 C2 C3 40.4(2) . . . . ?
C8 P1 C2 C3 -66.9(2) . . . . ?
Se1 P1 C2 C3 168.26(17) . . . . ?
N1 P1 C8 C13 143.40(19) . . . . ?
C2 P1 C8 C13 -108.4(2) . . . . ?
Se1 P1 C8 C13 16.6(2) . . . . ?
N1 P1 C8 C9 -36.3(2) . . . . ?
C2 P1 C8 C9 71.8(2) . . . . ?
Se1 P1 C8 C9 -163.16(18) . . . . ?
C11 C10 C9 C8 0.6(4) . . . . ?
C13 C8 C9 C10 -0.6(4) . . . . ?
P1 C8 C9 C10 179.1(2) . . . . ?
C17 O1 C14 C15 -34.5(4) . . . . ?
C14 O1 C17 C16 28.5(5) . . . . ?
C9 C8 C13 C12 0.3(4) . . . . ?
P1 C8 C13 C12 -179.4(2) . . . . ?
C3 C2 C7 C6 -0.1(4) . . . . ?
P1 C2 C7 C6 178.2(2) . . . . ?
C7 C2 C3 C4 -0.1(4) . . . . ?
P1 C2 C3 C4 -178.5(2) . . . . ?
O1 C14 C15 C16 26.5(5) . . . . ?
C9 C10 C11 C12 -0.2(5) . . . . ?
O1 C17 C16 C15 -10.4(6) . . . . ?
C14 C15 C16 C17 -9.7(6) . . . . ?
C10 C11 C12 C13 0.0(4) . . . . ?
C8 C13 C12 C11 0.0(4) . . . . ?
C4 C5 C6 C7 1.3(5) . . . . ?
C2 C7 C6 C5 -0.5(4) . . . . ?
C6 C5 C4 C3 -1.5(5) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        70.73
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.070
_database_code_depnum_ccdc_archive 'CCDC 987283'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound-4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 Ba N2 O3 P2 Se2'
_chemical_formula_sum            'C38 H48 Ba N2 O3 P2 Se2'
_chemical_formula_weight         937.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6600(5)
_cell_length_b                   17.2064(10)
_cell_length_c                   25.4384(14)
_cell_angle_alpha                105.952(5)
_cell_angle_beta                 90.358(4)
_cell_angle_gamma                102.056(5)
_cell_volume                     3966.6(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9385
_cell_measurement_theta_min      3.6195
_cell_measurement_theta_max      70.9893

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    10.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.56447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31367
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0672
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.62
_diffrn_reflns_theta_max         71.13
_reflns_number_total             14953
_reflns_number_gt                11576
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27 2011,15:02:11)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0623P)²+13.5486P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14953
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0799
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1691
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.07995(4) 0.55086(2) 0.348457(15) 0.03210(11) Uani 1 1 d . . .
Se1 Se 1.02326(8) 0.39864(5) 0.22367(3) 0.03787(18) Uani 1 1 d . . .
Se2 Se 1.12209(9) 0.68862(5) 0.47557(3) 0.0440(2) Uani 1 1 d . . .
P1 P 0.86992(18) 0.47209(11) 0.21940(7) 0.0325(4) Uani 1 1 d . . .
P2 P 0.96303(19) 0.72544(11) 0.43428(7) 0.0336(4) Uani 1 1 d . . .
O1 O 1.2872(6) 0.6232(4) 0.2944(2) 0.0592(16) Uani 1 1 d . . .
O2 O 1.3336(6) 0.5197(4) 0.3842(2) 0.0559(15) Uani 1 1 d . . .
O3 O 0.9458(6) 0.4334(3) 0.3950(2) 0.0521(14) Uani 1 1 d . . .
N1 N 0.8957(6) 0.5517(4) 0.2707(2) 0.0353(13) Uani 1 1 d . . .
N2 N 0.9151(6) 0.6592(4) 0.3764(2) 0.0358(13) Uani 1 1 d . . .
C1 C 0.7896(7) 0.6015(4) 0.2862(3) 0.0369(15) Uani 1 1 d . . .
H1A H 0.7089 0.5699 0.2993 0.044 Uiso 1 1 calc R . .
H1B H 0.7567 0.6150 0.2544 0.044 Uiso 1 1 calc R . .
C2 C 0.8515(8) 0.6807(4) 0.3307(3) 0.0361(15) Uani 1 1 d . . .
H2A H 0.9234 0.7162 0.3162 0.043 Uiso 1 1 calc R . .
H2B H 0.7776 0.7103 0.3437 0.043 Uiso 1 1 calc R . .
C3 C 0.6894(7) 0.4091(4) 0.2148(3) 0.0356(15) Uani 1 1 d . . .
C4 C 0.6583(8) 0.3512(5) 0.2440(3) 0.0426(17) Uani 1 1 d . . .
H4 H 0.7313 0.3401 0.2629 0.051 Uiso 1 1 calc R . .
C5 C 0.5203(9) 0.3098(5) 0.2455(3) 0.0490(19) Uani 1 1 d . . .
H5 H 0.5011 0.2712 0.2654 0.059 Uiso 1 1 calc R . .
C6 C 0.4112(9) 0.3251(5) 0.2179(3) 0.050(2) Uani 1 1 d . . .
H6 H 0.3186 0.2963 0.2186 0.060 Uiso 1 1 calc R . .
C7 C 0.4390(8) 0.3840(5) 0.1887(3) 0.0486(19) Uani 1 1 d . . .
H7 H 0.3654 0.3958 0.1706 0.058 Uiso 1 1 calc R . .
C8 C 0.5783(8) 0.4248(5) 0.1871(3) 0.0432(17) Uani 1 1 d . . .
H8 H 0.5977 0.4633 0.1672 0.052 Uiso 1 1 calc R . .
C9 C 0.8518(9) 0.4379(5) 0.1050(3) 0.0457(18) Uani 1 1 d . . .
H9 H 0.8296 0.3823 0.1043 0.055 Uiso 1 1 calc R . .
C10 C 0.8579(9) 0.4595(6) 0.0558(3) 0.054(2) Uani 1 1 d . . .
H10 H 0.8405 0.4185 0.0225 0.065 Uiso 1 1 calc R . .
C11 C 0.8898(9) 0.5417(6) 0.0568(3) 0.053(2) Uani 1 1 d . . .
H11 H 0.8919 0.5563 0.0242 0.064 Uiso 1 1 calc R . .
C12 C 0.9189(8) 0.6025(6) 0.1064(3) 0.050(2) Uani 1 1 d . . .
H12 H 0.9419 0.6579 0.1069 0.061 Uiso 1 1 calc R . .
C13 C 0.9139(8) 0.5815(5) 0.1555(3) 0.0433(17) Uani 1 1 d . . .
H13 H 0.9340 0.6225 0.1888 0.052 Uiso 1 1 calc R . .
C14 C 0.8784(7) 0.4981(5) 0.1541(3) 0.0361(15) Uani 1 1 d . . .
C15 C 1.0296(7) 0.8298(4) 0.4274(3) 0.0345(15) Uani 1 1 d . . .
C16 C 1.1658(8) 0.8492(5) 0.4095(3) 0.0409(16) Uani 1 1 d . . .
H16 H 1.2232 0.8109 0.4041 0.049 Uiso 1 1 calc R . .
C17 C 1.2156(9) 0.9250(5) 0.3997(3) 0.051(2) Uani 1 1 d . . .
H17 H 1.3064 0.9378 0.3880 0.061 Uiso 1 1 calc R . .
C18 C 1.1298(9) 0.9817(5) 0.4073(3) 0.051(2) Uani 1 1 d . . .
H18 H 1.1630 1.0325 0.4005 0.061 Uiso 1 1 calc R . .
C19 C 0.9956(10) 0.9634(5) 0.4249(4) 0.054(2) Uani 1 1 d . . .
H19 H 0.9386 1.0019 0.4303 0.065 Uiso 1 1 calc R . .
C20 C 0.9459(8) 0.8872(5) 0.4346(3) 0.0467(18) Uani 1 1 d . . .
H20 H 0.8548 0.8747 0.4461 0.056 Uiso 1 1 calc R . .
C21 C 0.8133(8) 0.7388(5) 0.4776(3) 0.0421(17) Uani 1 1 d . . .
C22 C 0.6777(8) 0.7070(5) 0.4533(3) 0.0487(19) Uani 1 1 d . . .
H22 H 0.6641 0.6764 0.4166 0.058 Uiso 1 1 calc R . .
C23 C 0.5593(10) 0.7207(6) 0.4838(4) 0.064(3) Uani 1 1 d . . .
H23 H 0.4678 0.6999 0.4674 0.076 Uiso 1 1 calc R . .
C24 C 0.5809(11) 0.7650(6) 0.5379(5) 0.070(3) Uani 1 1 d . . .
H24 H 0.5034 0.7758 0.5580 0.084 Uiso 1 1 calc R . .
C25 C 0.7162(12) 0.7940(5) 0.5632(4) 0.070(3) Uani 1 1 d . . .
H25 H 0.7289 0.8222 0.6003 0.084 Uiso 1 1 calc R . .
C26 C 0.8332(10) 0.7809(5) 0.5333(3) 0.054(2) Uani 1 1 d . . .
H26 H 0.9242 0.8002 0.5503 0.065 Uiso 1 1 calc R . .
C27 C 1.2957(8) 0.5988(5) 0.2349(3) 0.049(2) Uani 1 1 d . . .
H27A H 1.2347 0.6242 0.2176 0.059 Uiso 1 1 calc R . .
H27B H 1.2677 0.5391 0.2200 0.059 Uiso 1 1 calc R . .
C28 C 1.4482(8) 0.6295(5) 0.2261(3) 0.0472(18) Uani 1 1 d . . .
H28A H 1.4578 0.6431 0.1915 0.057 Uiso 1 1 calc R . .
H28B H 1.5034 0.5886 0.2266 0.057 Uiso 1 1 calc R . .
C29 C 1.4937(8) 0.7059(5) 0.2740(3) 0.0409(17) Uani 1 1 d . . .
H29A H 1.4629 0.7529 0.2677 0.049 Uiso 1 1 calc R . .
H29B H 1.5957 0.7199 0.2817 0.049 Uiso 1 1 calc R . .
C30 C 1.4169(9) 0.6778(7) 0.3199(3) 0.064(3) Uani 1 1 d . . .
H30A H 1.4732 0.6493 0.3366 0.077 Uiso 1 1 calc R . .
H30B H 1.3984 0.7249 0.3479 0.077 Uiso 1 1 calc R . .
C31 C 1.3698(11) 0.4502(7) 0.3458(4) 0.070(3) Uani 1 1 d . . .
H31A H 1.4715 0.4594 0.3425 0.084 Uiso 1 1 calc R . .
H31B H 1.3230 0.4401 0.3100 0.084 Uiso 1 1 calc R . .
C32 C 1.3180(11) 0.3773(6) 0.3695(4) 0.068(3) Uani 1 1 d . . .
H32A H 1.3850 0.3415 0.3644 0.082 Uiso 1 1 calc R . .
H32B H 1.2263 0.3450 0.3522 0.082 Uiso 1 1 calc R . .
C33 C 1.3071(10) 0.4184(6) 0.4305(4) 0.058(2) Uani 1 1 d . . .
H33A H 1.2098 0.4066 0.4405 0.070 Uiso 1 1 calc R . .
H33B H 1.3660 0.3991 0.4531 0.070 Uiso 1 1 calc R . .
C34 C 1.3589(9) 0.5087(5) 0.4372(3) 0.053(2) Uani 1 1 d . . .
H34A H 1.3075 0.5409 0.4644 0.063 Uiso 1 1 calc R . .
H34B H 1.4593 0.5259 0.4485 0.063 Uiso 1 1 calc R . .
C35 C 0.9098(9) 0.3444(5) 0.3739(3) 0.0498(19) Uani 1 1 d . . .
H35A H 0.9686 0.3199 0.3929 0.060 Uiso 1 1 calc R . .
H35B H 0.9246 0.3276 0.3351 0.060 Uiso 1 1 calc R . .
C36 C 0.7548(9) 0.3163(6) 0.3834(3) 0.055(2) Uani 1 1 d . . .
H36A H 0.7443 0.2833 0.4091 0.065 Uiso 1 1 calc R . .
H36B H 0.7010 0.2840 0.3493 0.065 Uiso 1 1 calc R . .
C37 C 0.7066(9) 0.3968(7) 0.4068(4) 0.065(3) Uani 1 1 d . . .
H37A H 0.6638 0.4133 0.3782 0.077 Uiso 1 1 calc R . .
H37B H 0.6387 0.3914 0.4342 0.077 Uiso 1 1 calc R . .
C38 C 0.8404(10) 0.4579(6) 0.4319(4) 0.059(2) Uani 1 1 d . . .
H38A H 0.8323 0.5140 0.4343 0.071 Uiso 1 1 calc R . .
H38B H 0.8635 0.4547 0.4683 0.071 Uiso 1 1 calc R . .
Ba2 Ba 0.43649(4) 0.94610(3) 0.152987(16) 0.03396(12) Uani 1 1 d . . .
Se3 Se 0.45445(9) 1.08521(5) 0.28001(3) 0.0423(2) Uani 1 1 d . . .
Se4 Se 0.44398(10) 0.82421(6) 0.02132(3) 0.0488(2) Uani 1 1 d . . .
P3 P 0.61601(18) 1.01839(11) 0.28640(7) 0.0333(4) Uani 1 1 d . . .
P4 P 0.57370(19) 0.77785(11) 0.06903(7) 0.0346(4) Uani 1 1 d . . .
O4 O 0.1954(5) 0.8517(3) 0.1779(2) 0.0469(13) Uani 1 1 d . . .
O5 O 0.2399(7) 1.0166(4) 0.1126(2) 0.0611(16) Uani 1 1 d . . .
O6 O 0.6101(7) 1.0676(4) 0.1236(3) 0.0704(19) Uani 1 1 d . . .
N3 N 0.5897(6) 0.9335(4) 0.2384(2) 0.0343(12) Uani 1 1 d . . .
N4 N 0.6055(6) 0.8388(4) 0.1292(2) 0.0384(13) Uani 1 1 d . . .
C39 C 0.7045(7) 0.8886(4) 0.2238(3) 0.0362(15) Uani 1 1 d . . .
H39A H 0.7330 0.8720 0.2550 0.043 Uiso 1 1 calc R . .
H39B H 0.7861 0.9250 0.2147 0.043 Uiso 1 1 calc R . .
C40 C 0.6560(7) 0.8125(4) 0.1753(3) 0.0319(14) Uani 1 1 d . . .
H40A H 0.7341 0.7854 0.1646 0.038 Uiso 1 1 calc R . .
H40B H 0.5800 0.7736 0.1852 0.038 Uiso 1 1 calc R . .
C41 C 0.6206(7) 1.0035(4) 0.3547(3) 0.0343(15) Uani 1 1 d . . .
C42 C 0.6585(8) 1.0699(5) 0.4016(3) 0.0429(17) Uani 1 1 d . . .
H42 H 0.6820 1.1237 0.3985 0.051 Uiso 1 1 calc R . .
C43 C 0.6613(9) 1.0562(6) 0.4530(3) 0.054(2) Uani 1 1 d . . .
H43 H 0.6838 1.1009 0.4843 0.065 Uiso 1 1 calc R . .
C44 C 0.6310(8) 0.9767(5) 0.4575(3) 0.048(2) Uani 1 1 d . . .
H44 H 0.6364 0.9679 0.4918 0.058 Uiso 1 1 calc R . .
C45 C 0.5925(8) 0.9100(6) 0.4117(3) 0.0491(19) Uani 1 1 d . . .
H45 H 0.5700 0.8565 0.4151 0.059 Uiso 1 1 calc R . .
C46 C 0.5876(8) 0.9235(5) 0.3594(3) 0.0404(16) Uani 1 1 d . . .
H46 H 0.5622 0.8787 0.3283 0.048 Uiso 1 1 calc R . .
C47 C 0.7937(7) 1.0816(4) 0.2861(3) 0.0337(15) Uani 1 1 d . . .
C48 C 0.9096(8) 1.0611(5) 0.3072(3) 0.0437(17) Uani 1 1 d . . .
H48 H 0.8957 1.0200 0.3251 0.052 Uiso 1 1 calc R . .
C49 C 1.0476(9) 1.1024(5) 0.3015(3) 0.051(2) Uani 1 1 d . . .
H49 H 1.1253 1.0879 0.3149 0.062 Uiso 1 1 calc R . .
C50 C 1.0681(10) 1.1647(5) 0.2759(3) 0.054(2) Uani 1 1 d . . .
H50 H 1.1593 1.1934 0.2730 0.065 Uiso 1 1 calc R . .
C51 C 0.9534(10) 1.1838(5) 0.2549(3) 0.057(2) Uani 1 1 d . . .
H51 H 0.9677 1.2250 0.2369 0.068 Uiso 1 1 calc R . .
C52 C 0.8164(9) 1.1434(5) 0.2596(3) 0.0460(18) Uani 1 1 d . . .
H52 H 0.7398 1.1575 0.2451 0.055 Uiso 1 1 calc R . .
C53 C 0.4901(7) 0.6722(4) 0.0698(3) 0.0348(15) Uani 1 1 d . . .
C54 C 0.3464(8) 0.6545(5) 0.0786(3) 0.0420(17) Uani 1 1 d . . .
H54 H 0.2924 0.6938 0.0797 0.050 Uiso 1 1 calc R . .
C55 C 0.2837(8) 0.5781(5) 0.0856(3) 0.049(2) Uani 1 1 d . . .
H55 H 0.1881 0.5668 0.0924 0.059 Uiso 1 1 calc R . .
C56 C 0.3621(9) 0.5185(5) 0.0827(3) 0.0483(19) Uani 1 1 d . . .
H56 H 0.3190 0.4670 0.0869 0.058 Uiso 1 1 calc R . .
C57 C 0.5037(9) 0.5356(5) 0.0737(3) 0.0467(18) Uani 1 1 d . . .
H57 H 0.5569 0.4958 0.0718 0.056 Uiso 1 1 calc R . .
C58 C 0.5678(8) 0.6126(5) 0.0675(3) 0.0411(17) Uani 1 1 d . . .
H58 H 0.6640 0.6241 0.0617 0.049 Uiso 1 1 calc R . .
C59 C 0.7398(8) 0.7643(5) 0.0358(3) 0.0398(16) Uani 1 1 d . . .
C60 C 0.8662(8) 0.8060(5) 0.0651(3) 0.0451(18) Uani 1 1 d . . .
H60 H 0.8662 0.8426 0.0997 0.054 Uiso 1 1 calc R . .
C61 C 0.9932(9) 0.7938(6) 0.0433(4) 0.056(2) Uani 1 1 d . . .
H61 H 1.0783 0.8209 0.0638 0.067 Uiso 1 1 calc R . .
C62 C 0.7402(9) 0.7138(5) -0.0164(3) 0.0493(19) Uani 1 1 d . . .
H62 H 0.6550 0.6875 -0.0370 0.059 Uiso 1 1 calc R . .
C63 C 0.8700(10) 0.7020(5) -0.0388(4) 0.059(2) Uani 1 1 d . . .
H63 H 0.8709 0.6672 -0.0739 0.071 Uiso 1 1 calc R . .
C64 C 0.9944(10) 0.7418(5) -0.0085(4) 0.058(2) Uani 1 1 d . . .
H64 H 1.0802 0.7337 -0.0228 0.070 Uiso 1 1 calc R . .
C65 C 0.0953(9) 0.8914(6) 0.2115(4) 0.061(2) Uani 1 1 d . . .
H65A H 0.0113 0.8881 0.1891 0.073 Uiso 1 1 calc R . .
H65B H 0.1377 0.9493 0.2288 0.073 Uiso 1 1 calc R . .
C66 C 0.0566(11) 0.8461(7) 0.2544(4) 0.068(3) Uani 1 1 d . . .
H66A H -0.0294 0.8033 0.2428 0.081 Uiso 1 1 calc R . .
H66B H 0.0439 0.8839 0.2892 0.081 Uiso 1 1 calc R . .
C67 C 0.1843(10) 0.8090(6) 0.2582(3) 0.061(2) Uani 1 1 d . . .
H67A H 0.2608 0.8489 0.2821 0.073 Uiso 1 1 calc R . .
H67B H 0.1597 0.7602 0.2711 0.073 Uiso 1 1 calc R . .
C68 C 0.2235(9) 0.7872(5) 0.1994(3) 0.0486(19) Uani 1 1 d . . .
H68A H 0.3230 0.7850 0.1976 0.058 Uiso 1 1 calc R . .
H68B H 0.1667 0.7338 0.1788 0.058 Uiso 1 1 calc R . .
C69 C 0.1919(12) 1.0863(7) 0.1452(4) 0.079(3) Uani 1 1 d . . .
H69A H 0.2542 1.1131 0.1781 0.094 Uiso 1 1 calc R . .
H69B H 0.0967 1.0691 0.1558 0.094 Uiso 1 1 calc R . .
C70 C 0.1935(12) 1.1445(6) 0.1108(4) 0.075(3) Uani 1 1 d . . .
H70A H 0.2853 1.1822 0.1143 0.090 Uiso 1 1 calc R . .
H70B H 0.1207 1.1763 0.1203 0.090 Uiso 1 1 calc R . .
C71 C 0.1627(12) 1.0848(6) 0.0537(4) 0.071(3) Uani 1 1 d . . .
H71A H 0.0615 1.0692 0.0438 0.085 Uiso 1 1 calc R . .
H71B H 0.2101 1.1097 0.0269 0.085 Uiso 1 1 calc R . .
C72 C 0.2171(13) 1.0128(6) 0.0562(4) 0.076(3) Uani 1 1 d . . .
H72A H 0.1494 0.9623 0.0376 0.091 Uiso 1 1 calc R . .
H72B H 0.3055 1.0129 0.0384 0.091 Uiso 1 1 calc R . .
C73 C 0.5897(10) 1.1499(5) 0.1295(4) 0.055(2) Uani 1 1 d . . .
H73A H 0.5616 1.1735 0.1660 0.066 Uiso 1 1 calc R . .
H73B H 0.5169 1.1492 0.1029 0.066 Uiso 1 1 calc R . .
C74 C 0.7294(10) 1.1988(5) 0.1201(4) 0.057(2) Uani 1 1 d . . .
H74A H 0.7169 1.2392 0.1014 0.068 Uiso 1 1 calc R . .
H74B H 0.7852 1.2272 0.1544 0.068 Uiso 1 1 calc R . .
C75 C 0.7975(12) 1.1352(7) 0.0854(5) 0.084(3) Uani 1 1 d . . .
H75A H 0.7739 1.1277 0.0469 0.101 Uiso 1 1 calc R . .
H75B H 0.8998 1.1518 0.0921 0.101 Uiso 1 1 calc R . .
C76 C 0.7457(15) 1.0611(7) 0.0993(6) 0.110(5) Uani 1 1 d . . .
H76A H 0.8123 1.0540 0.1254 0.132 Uiso 1 1 calc R . .
H76B H 0.7325 1.0140 0.0670 0.132 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ba1 N2 2.654(6) . ?
Ba1 N1 2.657(5) . ?
Ba1 O1 2.716(5) . ?
Ba1 O3 2.721(5) . ?
Ba1 O2 2.812(5) . ?
Ba1 Se2 3.4071(9) . ?
Ba1 Se1 3.4706(9) . ?
Ba1 P2 3.5929(18) . ?
Ba1 P1 3.6129(17) . ?
Se1 P1 2.1583(19) . ?
Se2 P2 2.1490(18) . ?
P1 N1 1.585(6) . ?
P1 C14 1.834(7) . ?
P1 C3 1.835(7) . ?
P2 N2 1.591(6) . ?
P2 C15 1.833(7) . ?
P2 C21 1.837(7) . ?
O1 C30 1.427(10) . ?
O1 C27 1.464(9) . ?
O2 C31 1.429(10) . ?
O2 C34 1.437(9) . ?
O3 C38 1.439(9) . ?
O3 C35 1.442(9) . ?
N1 C1 1.458(9) . ?
N2 C2 1.478(8) . ?
C1 C2 1.517(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.386(10) . ?
C3 C8 1.391(10) . ?
C4 C5 1.380(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(12) . ?
C5 H5 0.9300 . ?
C6 C7 1.398(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.388(10) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.369(10) . ?
C9 C10 1.397(10) . ?
C9 H9 0.9300 . ?
C10 C11 1.375(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.391(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.395(10) . ?
C13 H13 0.9300 . ?
C15 C20 1.378(10) . ?
C15 C16 1.400(10) . ?
C16 C17 1.383(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.383(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(12) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.380(11) . ?
C21 C26 1.395(10) . ?
C22 C23 1.411(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.368(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(14) . ?
C24 H24 0.9300 . ?
C25 C26 1.389(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.498(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.509(10) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.522(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.531(14) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.534(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.490(12) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.516(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.520(13) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.496(13) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
Ba2 N4 2.665(6) . ?
Ba2 O6 2.675(6) . ?
Ba2 N3 2.704(5) . ?
Ba2 O4 2.733(5) . ?
Ba2 O5 2.786(5) . ?
Ba2 Se3 3.4304(9) . ?
Ba2 Se4 3.4392(9) . ?
Ba2 P3 3.5745(17) . ?
Ba2 P4 3.5972(18) . ?
Se3 P3 2.1524(19) . ?
Se4 P4 2.1472(19) . ?
P3 N3 1.596(6) . ?
P3 C41 1.827(7) . ?
P3 C47 1.831(7) . ?
P4 N4 1.586(6) . ?
P4 C53 1.833(7) . ?
P4 C59 1.846(7) . ?
O4 C68 1.437(9) . ?
O4 C65 1.447(9) . ?
O5 C69 1.425(10) . ?
O5 C72 1.430(10) . ?
O6 C73 1.437(10) . ?
O6 C76 1.463(12) . ?
N3 C39 1.473(8) . ?
N4 C40 1.481(8) . ?
C39 C40 1.518(9) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C46 1.385(10) . ?
C41 C42 1.390(10) . ?
C42 C43 1.392(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.375(12) . ?
C43 H43 0.9300 . ?
C44 C45 1.376(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.413(10) . ?
C45 H45 0.9300 . ?
C46 H46 0.9300 . ?
C47 C48 1.389(10) . ?
C47 C52 1.390(10) . ?
C48 C49 1.403(11) . ?
C48 H48 0.9300 . ?
C49 C50 1.382(12) . ?
C49 H49 0.9300 . ?
C50 C51 1.365(13) . ?
C50 H50 0.9300 . ?
C51 C52 1.383(11) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C53 C58 1.381(10) . ?
C53 C54 1.391(10) . ?
C54 C55 1.389(11) . ?
C54 H54 0.9300 . ?
C55 C56 1.384(12) . ?
C55 H55 0.9300 . ?
C56 C57 1.373(11) . ?
C56 H56 0.9300 . ?
C57 C58 1.393(11) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C59 C62 1.374(10) . ?
C59 C60 1.374(10) . ?
C60 C61 1.381(11) . ?
C60 H60 0.9300 . ?
C61 C64 1.376(12) . ?
C61 H61 0.9300 . ?
C62 C63 1.411(11) . ?
C62 H62 0.9300 . ?
C63 C64 1.364(13) . ?
C63 H63 0.9300 . ?
C64 H64 0.9300 . ?
C65 C66 1.514(12) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 C67 1.517(11) . ?
C66 H66A 0.9700 . ?
C66 H66B 0.9700 . ?
C67 C68 1.508(11) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C70 1.498(14) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C70 C71 1.517(12) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
C71 C72 1.460(12) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 C74 1.492(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.479(13) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.409(14) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9700 . ?
C76 H76B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba1 N1 63.45(17) . . ?
N2 Ba1 O1 104.22(19) . . ?
N1 Ba1 O1 87.45(18) . . ?
N2 Ba1 O3 99.78(17) . . ?
N1 Ba1 O3 105.39(18) . . ?
O1 Ba1 O3 155.90(19) . . ?
N2 Ba1 O2 140.42(17) . . ?
N1 Ba1 O2 152.50(16) . . ?
O1 Ba1 O2 74.26(18) . . ?
O3 Ba1 O2 85.91(18) . . ?
N2 Ba1 Se2 59.35(12) . . ?
N1 Ba1 Se2 122.68(12) . . ?
O1 Ba1 Se2 102.63(13) . . ?
O3 Ba1 Se2 87.71(12) . . ?
O2 Ba1 Se2 82.02(11) . . ?
N2 Ba1 Se1 121.52(12) . . ?
N1 Ba1 Se1 58.71(12) . . ?
O1 Ba1 Se1 81.61(13) . . ?
O3 Ba1 Se1 87.74(12) . . ?
O2 Ba1 Se1 97.69(12) . . ?
Se2 Ba1 Se1 175.44(2) . . ?
N2 Ba1 P2 24.00(12) . . ?
N1 Ba1 P2 87.05(13) . . ?
O1 Ba1 P2 102.64(14) . . ?
O3 Ba1 P2 98.39(12) . . ?
O2 Ba1 P2 116.54(12) . . ?
Se2 Ba1 P2 35.63(3) . . ?
Se1 Ba1 P2 145.50(3) . . ?
N2 Ba1 P1 86.21(12) . . ?
N1 Ba1 P1 23.55(12) . . ?
O1 Ba1 P1 87.13(12) . . ?
O3 Ba1 P1 96.63(13) . . ?
O2 Ba1 P1 132.36(12) . . ?
Se2 Ba1 P1 145.48(3) . . ?
Se1 Ba1 P1 35.41(3) . . ?
P2 Ba1 P1 110.12(4) . . ?
P1 Se1 Ba1 75.90(5) . . ?
P2 Se2 Ba1 76.91(5) . . ?
N1 P1 C14 112.6(3) . . ?
N1 P1 C3 111.6(3) . . ?
C14 P1 C3 102.9(3) . . ?
N1 P1 Se1 110.1(2) . . ?
C14 P1 Se1 109.4(2) . . ?
C3 P1 Se1 110.0(2) . . ?
N1 P1 Ba1 42.1(2) . . ?
C14 P1 Ba1 134.7(2) . . ?
C3 P1 Ba1 120.7(2) . . ?
Se1 P1 Ba1 68.70(5) . . ?
N2 P2 C15 111.8(3) . . ?
N2 P2 C21 112.3(3) . . ?
C15 P2 C21 102.7(3) . . ?
N2 P2 Se2 109.5(2) . . ?
C15 P2 Se2 110.4(2) . . ?
C21 P2 Se2 110.0(3) . . ?
N2 P2 Ba1 42.7(2) . . ?
C15 P2 Ba1 120.7(2) . . ?
C21 P2 Ba1 135.0(2) . . ?
Se2 P2 Ba1 67.46(5) . . ?
C30 O1 C27 109.6(6) . . ?
C30 O1 Ba1 124.7(5) . . ?
C27 O1 Ba1 124.6(4) . . ?
C31 O2 C34 105.2(6) . . ?
C31 O2 Ba1 110.8(5) . . ?
C34 O2 Ba1 124.3(5) . . ?
C38 O3 C35 107.8(6) . . ?
C38 O3 Ba1 115.1(5) . . ?
C35 O3 Ba1 130.6(4) . . ?
C1 N1 P1 122.3(5) . . ?
C1 N1 Ba1 118.2(4) . . ?
P1 N1 Ba1 114.4(3) . . ?
C2 N2 P2 121.9(5) . . ?
C2 N2 Ba1 116.0(4) . . ?
P2 N2 Ba1 113.3(3) . . ?
N1 C1 C2 110.6(6) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 108.8(6) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C8 118.5(7) . . ?
C4 C3 P1 120.3(6) . . ?
C8 C3 P1 120.8(6) . . ?
C5 C4 C3 120.8(7) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.5(8) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C7 120.0(7) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.0(7) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C3 121.2(7) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C14 C9 C10 120.2(8) . . ?
C14 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.9(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 119.8(7) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 120.7(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 118.9(8) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C9 C14 C13 120.4(7) . . ?
C9 C14 P1 121.5(6) . . ?
C13 C14 P1 118.1(6) . . ?
C20 C15 C16 118.8(7) . . ?
C20 C15 P2 122.3(6) . . ?
C16 C15 P2 118.7(5) . . ?
C17 C16 C15 120.4(7) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.7(7) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.6(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.9(8) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C26 119.7(8) . . ?
C22 C21 P2 118.1(6) . . ?
C26 C21 P2 122.1(6) . . ?
C21 C22 C23 120.3(8) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C24 C23 C22 119.2(9) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C23 C24 C25 120.9(8) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
C24 C25 C26 120.2(9) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 119.6(9) . . ?
C25 C26 H26 120.2 . . ?
C21 C26 H26 120.2 . . ?
O1 C27 C28 105.0(6) . . ?
O1 C27 H27A 110.7 . . ?
C28 C27 H27A 110.7 . . ?
O1 C27 H27B 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C27 C28 C29 103.0(6) . . ?
C27 C28 H28A 111.2 . . ?
C29 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
C29 C28 H28B 111.2 . . ?
H28A C28 H28B 109.1 . . ?
C28 C29 C30 101.4(6) . . ?
C28 C29 H29A 111.5 . . ?
C30 C29 H29A 111.5 . . ?
C28 C29 H29B 111.5 . . ?
C30 C29 H29B 111.5 . . ?
H29A C29 H29B 109.3 . . ?
O1 C30 C29 105.4(6) . . ?
O1 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O2 C31 C32 104.8(7) . . ?
O2 C31 H31A 110.8 . . ?
C32 C31 H31A 110.8 . . ?
O2 C31 H31B 110.8 . . ?
C32 C31 H31B 110.8 . . ?
H31A C31 H31B 108.9 . . ?
C31 C32 C33 104.1(7) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 109.0 . . ?
C34 C33 C32 104.3(7) . . ?
C34 C33 H33A 110.9 . . ?
C32 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
O2 C34 C33 105.6(7) . . ?
O2 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O2 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.8 . . ?
O3 C35 C36 107.1(7) . . ?
O3 C35 H35A 110.3 . . ?
C36 C35 H35A 110.3 . . ?
O3 C35 H35B 110.3 . . ?
C36 C35 H35B 110.3 . . ?
H35A C35 H35B 108.5 . . ?
C35 C36 C37 103.9(7) . . ?
C35 C36 H36A 111.0 . . ?
C37 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
C37 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C36 103.9(7) . . ?
C38 C37 H37A 111.0 . . ?
C36 C37 H37A 111.0 . . ?
C38 C37 H37B 111.0 . . ?
C36 C37 H37B 111.0 . . ?
H37A C37 H37B 109.0 . . ?
O3 C38 C37 103.8(7) . . ?
O3 C38 H38A 111.0 . . ?
C37 C38 H38A 111.0 . . ?
O3 C38 H38B 111.0 . . ?
C37 C38 H38B 111.0 . . ?
H38A C38 H38B 109.0 . . ?
N4 Ba2 O6 96.1(2) . . ?
N4 Ba2 N3 63.66(17) . . ?
O6 Ba2 N3 101.8(2) . . ?
N4 Ba2 O4 101.83(18) . . ?
O6 Ba2 O4 160.88(19) . . ?
N3 Ba2 O4 92.22(16) . . ?
N4 Ba2 O5 146.41(17) . . ?
O6 Ba2 O5 79.4(2) . . ?
N3 Ba2 O5 149.93(17) . . ?
O4 Ba2 O5 81.94(18) . . ?
N4 Ba2 Se3 121.93(12) . . ?
O6 Ba2 Se3 86.47(14) . . ?
N3 Ba2 Se3 59.14(12) . . ?
O4 Ba2 Se3 89.68(12) . . ?
O5 Ba2 Se3 91.22(12) . . ?
N4 Ba2 Se4 58.81(12) . . ?
O6 Ba2 Se4 87.04(14) . . ?
N3 Ba2 Se4 122.40(12) . . ?
O4 Ba2 Se4 96.48(12) . . ?
O5 Ba2 Se4 87.63(12) . . ?
Se3 Ba2 Se4 173.51(3) . . ?
N4 Ba2 P3 86.22(12) . . ?
O6 Ba2 P3 89.67(16) . . ?
N3 Ba2 P3 24.86(12) . . ?
O4 Ba2 P3 98.07(11) . . ?
O5 Ba2 P3 126.68(12) . . ?
Se3 Ba2 P3 35.71(3) . . ?
Se4 Ba2 P3 144.22(3) . . ?
N4 Ba2 P4 23.91(12) . . ?
O6 Ba2 P4 96.78(13) . . ?
N3 Ba2 P4 87.02(12) . . ?
O4 Ba2 P4 96.91(12) . . ?
O5 Ba2 P4 122.89(12) . . ?
Se3 Ba2 P4 145.81(3) . . ?
Se4 Ba2 P4 35.45(3) . . ?
P3 Ba2 P4 110.11(4) . . ?
P3 Se3 Ba2 75.80(5) . . ?
P4 Se4 Ba2 76.30(5) . . ?
N3 P3 C41 113.1(3) . . ?
N3 P3 C47 111.3(3) . . ?
C41 P3 C47 101.6(3) . . ?
N3 P3 Se3 110.3(2) . . ?
C41 P3 Se3 109.1(2) . . ?
C47 P3 Se3 111.3(2) . . ?
N3 P3 Ba2 45.4(2) . . ?
C41 P3 Ba2 145.2(2) . . ?
C47 P3 Ba2 111.6(2) . . ?
Se3 P3 Ba2 68.49(5) . . ?
N4 P4 C53 111.4(3) . . ?
N4 P4 C59 111.1(3) . . ?
C53 P4 C59 102.7(3) . . ?
N4 P4 Se4 109.8(2) . . ?
C53 P4 Se4 111.1(2) . . ?
C59 P4 Se4 110.5(2) . . ?
N4 P4 Ba2 42.9(2) . . ?
C53 P4 Ba2 118.0(2) . . ?
C59 P4 Ba2 137.1(2) . . ?
Se4 P4 Ba2 68.26(5) . . ?
C68 O4 C65 108.4(6) . . ?
C68 O4 Ba2 112.7(4) . . ?
C65 O4 Ba2 119.8(5) . . ?
C69 O5 C72 108.1(7) . . ?
C69 O5 Ba2 122.7(5) . . ?
C72 O5 Ba2 124.9(5) . . ?
C73 O6 C76 108.3(7) . . ?
C73 O6 Ba2 126.9(5) . . ?
C76 O6 Ba2 124.8(6) . . ?
C39 N3 P3 120.6(5) . . ?
C39 N3 Ba2 115.5(4) . . ?
P3 N3 Ba2 109.7(3) . . ?
C40 N4 P4 121.9(5) . . ?
C40 N4 Ba2 116.7(4) . . ?
P4 N4 Ba2 113.2(3) . . ?
N3 C39 C40 110.7(5) . . ?
N3 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N3 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
N4 C40 C39 108.7(5) . . ?
N4 C40 H40A 110.0 . . ?
C39 C40 H40A 110.0 . . ?
N4 C40 H40B 110.0 . . ?
C39 C40 H40B 110.0 . . ?
H40A C40 H40B 108.3 . . ?
C46 C41 C42 119.6(6) . . ?
C46 C41 P3 118.6(5) . . ?
C42 C41 P3 121.8(6) . . ?
C41 C42 C43 120.2(8) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 120.1(8) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.7(7) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 119.6(8) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C41 C46 C45 119.9(7) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C48 C47 C52 119.2(7) . . ?
C48 C47 P3 119.1(5) . . ?
C52 C47 P3 121.2(6) . . ?
C47 C48 C49 120.0(7) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 C48 120.0(8) . . ?
C50 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C50 C49 119.5(8) . . ?
C51 C50 H50 120.3 . . ?
C49 C50 H50 120.3 . . ?
C50 C51 C52 121.5(8) . . ?
C50 C51 H51 119.2 . . ?
C52 C51 H51 119.2 . . ?
C51 C52 C47 119.8(8) . . ?
C51 C52 H52 120.1 . . ?
C47 C52 H52 120.1 . . ?
C58 C53 C54 119.2(7) . . ?
C58 C53 P4 122.0(5) . . ?
C54 C53 P4 118.5(5) . . ?
C55 C54 C53 119.8(7) . . ?
C55 C54 H54 120.1 . . ?
C53 C54 H54 120.1 . . ?
C56 C55 C54 120.6(7) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C57 C56 C55 119.6(8) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.0(7) . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C53 C58 C57 120.7(7) . . ?
C53 C58 H58 119.6 . . ?
C57 C58 H58 119.6 . . ?
C62 C59 C60 119.7(7) . . ?
C62 C59 P4 122.1(6) . . ?
C60 C59 P4 118.1(6) . . ?
C59 C60 C61 120.3(8) . . ?
C59 C60 H60 119.9 . . ?
C61 C60 H60 119.9 . . ?
C64 C61 C60 120.3(8) . . ?
C64 C61 H61 119.9 . . ?
C60 C61 H61 119.9 . . ?
C59 C62 C63 119.9(8) . . ?
C59 C62 H62 120.1 . . ?
C63 C62 H62 120.1 . . ?
C64 C63 C62 119.5(8) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 H63 120.2 . . ?
C63 C64 C61 120.2(8) . . ?
C63 C64 H64 119.9 . . ?
C61 C64 H64 119.9 . . ?
O4 C65 C66 107.1(7) . . ?
O4 C65 H65A 110.3 . . ?
C66 C65 H65A 110.3 . . ?
O4 C65 H65B 110.3 . . ?
C66 C65 H65B 110.3 . . ?
H65A C65 H65B 108.6 . . ?
C65 C66 C67 102.5(7) . . ?
C65 C66 H66A 111.3 . . ?
C67 C66 H66A 111.3 . . ?
C65 C66 H66B 111.3 . . ?
C67 C66 H66B 111.3 . . ?
H66A C66 H66B 109.2 . . ?
C68 C67 C66 101.8(7) . . ?
C68 C67 H67A 111.4 . . ?
C66 C67 H67A 111.4 . . ?
C68 C67 H67B 111.4 . . ?
C66 C67 H67B 111.4 . . ?
H67A C67 H67B 109.3 . . ?
O4 C68 C67 105.7(6) . . ?
O4 C68 H68A 110.6 . . ?
C67 C68 H68A 110.6 . . ?
O4 C68 H68B 110.6 . . ?
C67 C68 H68B 110.6 . . ?
H68A C68 H68B 108.7 . . ?
O5 C69 C70 106.9(8) . . ?
O5 C69 H69A 110.3 . . ?
C70 C69 H69A 110.3 . . ?
O5 C69 H69B 110.3 . . ?
C70 C69 H69B 110.3 . . ?
H69A C69 H69B 108.6 . . ?
C69 C70 C71 101.5(8) . . ?
C69 C70 H70A 111.5 . . ?
C71 C70 H70A 111.5 . . ?
C69 C70 H70B 111.5 . . ?
C71 C70 H70B 111.5 . . ?
H70A C70 H70B 109.3 . . ?
C72 C71 C70 105.4(8) . . ?
C72 C71 H71A 110.7 . . ?
C70 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
C70 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
O5 C72 C71 108.4(8) . . ?
O5 C72 H72A 110.0 . . ?
C71 C72 H72A 110.0 . . ?
O5 C72 H72B 110.0 . . ?
C71 C72 H72B 110.0 . . ?
H72A C72 H72B 108.4 . . ?
O6 C73 C74 105.7(7) . . ?
O6 C73 H73A 110.6 . . ?
C74 C73 H73A 110.6 . . ?
O6 C73 H73B 110.6 . . ?
C74 C73 H73B 110.6 . . ?
H73A C73 H73B 108.7 . . ?
C75 C74 C73 103.4(8) . . ?
C75 C74 H74A 111.1 . . ?
C73 C74 H74A 111.1 . . ?
C75 C74 H74B 111.1 . . ?
C73 C74 H74B 111.1 . . ?
H74A C74 H74B 109.0 . . ?
C76 C75 C74 106.9(9) . . ?
C76 C75 H75A 110.3 . . ?
C74 C75 H75A 110.3 . . ?
C76 C75 H75B 110.3 . . ?
C74 C75 H75B 110.3 . . ?
H75A C75 H75B 108.6 . . ?
C75 C76 O6 107.1(9) . . ?
C75 C76 H76A 110.3 . . ?
O6 C76 H76A 110.3 . . ?
C75 C76 H76B 110.3 . . ?
O6 C76 H76B 110.3 . . ?
H76A C76 H76B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ba1 Se1 P1 4.69(16) . . . . ?
N1 Ba1 Se1 P1 -4.77(15) . . . . ?
O1 Ba1 Se1 P1 -96.90(15) . . . . ?
O3 Ba1 Se1 P1 104.78(13) . . . . ?
O2 Ba1 Se1 P1 -169.65(14) . . . . ?
Se2 Ba1 Se1 P1 104.4(3) . . . . ?
P2 Ba1 Se1 P1 3.23(8) . . . . ?
N2 Ba1 Se2 P2 -5.06(16) . . . . ?
N1 Ba1 Se2 P2 -1.00(16) . . . . ?
O1 Ba1 Se2 P2 94.14(15) . . . . ?
O3 Ba1 Se2 P2 -107.85(13) . . . . ?
O2 Ba1 Se2 P2 165.96(14) . . . . ?
Se1 Ba1 Se2 P2 -107.5(3) . . . . ?
P1 Ba1 Se2 P2 -9.47(8) . . . . ?
Ba1 Se1 P1 N1 7.3(2) . . . . ?
Ba1 Se1 P1 C14 131.6(3) . . . . ?
Ba1 Se1 P1 C3 -116.1(2) . . . . ?
N2 Ba1 P1 N1 14.3(3) . . . . ?
O1 Ba1 P1 N1 -90.2(4) . . . . ?
O3 Ba1 P1 N1 113.7(3) . . . . ?
O2 Ba1 P1 N1 -155.8(4) . . . . ?
Se2 Ba1 P1 N1 18.1(3) . . . . ?
Se1 Ba1 P1 N1 -169.7(3) . . . . ?
P2 Ba1 P1 N1 12.2(3) . . . . ?
N2 Ba1 P1 C14 87.3(3) . . . . ?
N1 Ba1 P1 C14 73.1(4) . . . . ?
O1 Ba1 P1 C14 -17.1(4) . . . . ?
O3 Ba1 P1 C14 -173.2(3) . . . . ?
O2 Ba1 P1 C14 -82.7(4) . . . . ?
Se2 Ba1 P1 C14 91.1(3) . . . . ?
Se1 Ba1 P1 C14 -96.7(3) . . . . ?
P2 Ba1 P1 C14 85.3(3) . . . . ?
N2 Ba1 P1 C3 -74.7(3) . . . . ?
N1 Ba1 P1 C3 -88.9(4) . . . . ?
O1 Ba1 P1 C3 -179.2(3) . . . . ?
O3 Ba1 P1 C3 24.7(3) . . . . ?
O2 Ba1 P1 C3 115.3(3) . . . . ?
Se2 Ba1 P1 C3 -70.9(3) . . . . ?
Se1 Ba1 P1 C3 101.3(3) . . . . ?
P2 Ba1 P1 C3 -76.7(3) . . . . ?
N2 Ba1 P1 Se1 -176.00(14) . . . . ?
N1 Ba1 P1 Se1 169.7(3) . . . . ?
O1 Ba1 P1 Se1 79.53(15) . . . . ?
O3 Ba1 P1 Se1 -76.57(13) . . . . ?
O2 Ba1 P1 Se1 13.94(19) . . . . ?
Se2 Ba1 P1 Se1 -172.20(4) . . . . ?
P2 Ba1 P1 Se1 -178.05(5) . . . . ?
Ba1 Se2 P2 N2 7.7(2) . . . . ?
Ba1 Se2 P2 C15 -115.8(2) . . . . ?
Ba1 Se2 P2 C21 131.6(3) . . . . ?
N1 Ba1 P2 N2 9.9(3) . . . . ?
O1 Ba1 P2 N2 96.6(3) . . . . ?
O3 Ba1 P2 N2 -95.2(3) . . . . ?
O2 Ba1 P2 N2 175.2(3) . . . . ?
Se2 Ba1 P2 N2 -169.3(3) . . . . ?
Se1 Ba1 P2 N2 3.1(3) . . . . ?
P1 Ba1 P2 N2 5.1(3) . . . . ?
N2 Ba1 P2 C15 -89.6(4) . . . . ?
N1 Ba1 P2 C15 -79.7(3) . . . . ?
O1 Ba1 P2 C15 7.0(3) . . . . ?
O3 Ba1 P2 C15 175.2(3) . . . . ?
O2 Ba1 P2 C15 85.6(3) . . . . ?
Se2 Ba1 P2 C15 101.1(3) . . . . ?
Se1 Ba1 P2 C15 -86.6(3) . . . . ?
P1 Ba1 P2 C15 -84.6(3) . . . . ?
N2 Ba1 P2 C21 73.0(5) . . . . ?
N1 Ba1 P2 C21 82.9(4) . . . . ?
O1 Ba1 P2 C21 169.6(4) . . . . ?
O3 Ba1 P2 C21 -22.2(4) . . . . ?
O2 Ba1 P2 C21 -111.8(4) . . . . ?
Se2 Ba1 P2 C21 -96.3(4) . . . . ?
Se1 Ba1 P2 C21 76.1(4) . . . . ?
P1 Ba1 P2 C21 78.0(4) . . . . ?
N2 Ba1 P2 Se2 169.3(3) . . . . ?
N1 Ba1 P2 Se2 179.15(13) . . . . ?
O1 Ba1 P2 Se2 -94.12(13) . . . . ?
O3 Ba1 P2 Se2 74.03(14) . . . . ?
O2 Ba1 P2 Se2 -15.58(15) . . . . ?
Se1 Ba1 P2 Se2 172.31(4) . . . . ?
P1 Ba1 P2 Se2 174.30(5) . . . . ?
N2 Ba1 O1 C30 88.9(7) . . . . ?
N1 Ba1 O1 C30 150.7(7) . . . . ?
O3 Ba1 O1 C30 -85.9(8) . . . . ?
O2 Ba1 O1 C30 -50.1(7) . . . . ?
Se2 Ba1 O1 C30 27.7(7) . . . . ?
Se1 Ba1 O1 C30 -150.6(7) . . . . ?
P2 Ba1 O1 C30 64.3(7) . . . . ?
P1 Ba1 O1 C30 174.2(7) . . . . ?
N2 Ba1 O1 C27 -104.5(6) . . . . ?
N1 Ba1 O1 C27 -42.7(6) . . . . ?
O3 Ba1 O1 C27 80.7(7) . . . . ?
O2 Ba1 O1 C27 116.5(6) . . . . ?
Se2 Ba1 O1 C27 -165.6(6) . . . . ?
Se1 Ba1 O1 C27 16.1(6) . . . . ?
P2 Ba1 O1 C27 -129.1(6) . . . . ?
P1 Ba1 O1 C27 -19.1(6) . . . . ?
N2 Ba1 O2 C31 -175.4(5) . . . . ?
N1 Ba1 O2 C31 -31.8(8) . . . . ?
O1 Ba1 O2 C31 -82.0(6) . . . . ?
O3 Ba1 O2 C31 84.2(6) . . . . ?
Se2 Ba1 O2 C31 172.4(6) . . . . ?
Se1 Ba1 O2 C31 -3.0(6) . . . . ?
P2 Ba1 O2 C31 -178.5(5) . . . . ?
P1 Ba1 O2 C31 -11.1(6) . . . . ?
N2 Ba1 O2 C34 57.8(7) . . . . ?
N1 Ba1 O2 C34 -158.6(5) . . . . ?
O1 Ba1 O2 C34 151.3(6) . . . . ?
O3 Ba1 O2 C34 -42.6(6) . . . . ?
Se2 Ba1 O2 C34 45.7(6) . . . . ?
Se1 Ba1 O2 C34 -129.8(6) . . . . ?
P2 Ba1 O2 C34 54.7(6) . . . . ?
P1 Ba1 O2 C34 -137.9(5) . . . . ?
N2 Ba1 O3 C38 -11.6(6) . . . . ?
N1 Ba1 O3 C38 -76.6(6) . . . . ?
O1 Ba1 O3 C38 163.2(5) . . . . ?
O2 Ba1 O3 C38 128.9(6) . . . . ?
Se2 Ba1 O3 C38 46.7(5) . . . . ?
Se1 Ba1 O3 C38 -133.2(5) . . . . ?
P2 Ba1 O3 C38 12.6(6) . . . . ?
P1 Ba1 O3 C38 -98.9(5) . . . . ?
N2 Ba1 O3 C35 136.1(6) . . . . ?
N1 Ba1 O3 C35 71.1(6) . . . . ?
O1 Ba1 O3 C35 -49.0(8) . . . . ?
O2 Ba1 O3 C35 -83.4(6) . . . . ?
Se2 Ba1 O3 C35 -165.6(6) . . . . ?
Se1 Ba1 O3 C35 14.5(6) . . . . ?
P2 Ba1 O3 C35 160.3(6) . . . . ?
P1 Ba1 O3 C35 48.8(6) . . . . ?
C14 P1 N1 C1 73.2(6) . . . . ?
C3 P1 N1 C1 -41.9(6) . . . . ?
Se1 P1 N1 C1 -164.4(5) . . . . ?
Ba1 P1 N1 C1 -154.2(7) . . . . ?
C14 P1 N1 Ba1 -132.6(3) . . . . ?
C3 P1 N1 Ba1 112.3(3) . . . . ?
Se1 P1 N1 Ba1 -10.2(3) . . . . ?
N2 Ba1 N1 C1 -8.7(5) . . . . ?
O1 Ba1 N1 C1 -116.0(5) . . . . ?
O3 Ba1 N1 C1 84.7(5) . . . . ?
O2 Ba1 N1 C1 -163.7(5) . . . . ?
Se2 Ba1 N1 C1 -12.6(5) . . . . ?
Se1 Ba1 N1 C1 162.2(5) . . . . ?
P2 Ba1 N1 C1 -13.2(5) . . . . ?
P1 Ba1 N1 C1 155.3(7) . . . . ?
N2 Ba1 N1 P1 -164.1(4) . . . . ?
O1 Ba1 N1 P1 88.7(3) . . . . ?
O3 Ba1 N1 P1 -70.6(3) . . . . ?
O2 Ba1 N1 P1 41.0(6) . . . . ?
Se2 Ba1 N1 P1 -168.0(2) . . . . ?
Se1 Ba1 N1 P1 6.9(2) . . . . ?
P2 Ba1 N1 P1 -168.5(3) . . . . ?
C15 P2 N2 C2 -33.7(6) . . . . ?
C21 P2 N2 C2 81.0(6) . . . . ?
Se2 P2 N2 C2 -156.5(5) . . . . ?
Ba1 P2 N2 C2 -145.9(7) . . . . ?
C15 P2 N2 Ba1 112.2(3) . . . . ?
C21 P2 N2 Ba1 -133.1(3) . . . . ?
Se2 P2 N2 Ba1 -10.5(3) . . . . ?
N1 Ba1 N2 C2 -20.9(4) . . . . ?
O1 Ba1 N2 C2 58.9(5) . . . . ?
O3 Ba1 N2 C2 -123.3(5) . . . . ?
O2 Ba1 N2 C2 141.2(4) . . . . ?
Se2 Ba1 N2 C2 155.3(5) . . . . ?
Se1 Ba1 N2 C2 -29.9(5) . . . . ?
P2 Ba1 N2 C2 148.0(7) . . . . ?
P1 Ba1 N2 C2 -27.2(4) . . . . ?
N1 Ba1 N2 P2 -168.9(4) . . . . ?
O1 Ba1 N2 P2 -89.2(3) . . . . ?
O3 Ba1 N2 P2 88.7(3) . . . . ?
O2 Ba1 N2 P2 -6.8(5) . . . . ?
Se2 Ba1 N2 P2 7.3(2) . . . . ?
Se1 Ba1 N2 P2 -178.0(2) . . . . ?
P1 Ba1 N2 P2 -175.2(3) . . . . ?
P1 N1 C1 C2 -170.8(5) . . . . ?
Ba1 N1 C1 C2 35.9(7) . . . . ?
P2 N2 C2 C1 -168.1(5) . . . . ?
Ba1 N2 C2 C1 46.9(7) . . . . ?
N1 C1 C2 N2 -53.1(7) . . . . ?
N1 P1 C3 C4 -84.9(6) . . . . ?
C14 P1 C3 C4 154.2(6) . . . . ?
Se1 P1 C3 C4 37.7(6) . . . . ?
Ba1 P1 C3 C4 -38.8(7) . . . . ?
N1 P1 C3 C8 87.7(6) . . . . ?
C14 P1 C3 C8 -33.2(7) . . . . ?
Se1 P1 C3 C8 -149.7(5) . . . . ?
Ba1 P1 C3 C8 133.8(5) . . . . ?
C8 C3 C4 C5 0.3(11) . . . . ?
P1 C3 C4 C5 173.0(6) . . . . ?
C3 C4 C5 C6 0.2(12) . . . . ?
C4 C5 C6 C7 -1.1(12) . . . . ?
C5 C6 C7 C8 1.6(12) . . . . ?
C6 C7 C8 C3 -1.2(12) . . . . ?
C4 C3 C8 C7 0.3(11) . . . . ?
P1 C3 C8 C7 -172.5(6) . . . . ?
C14 C9 C10 C11 -0.4(12) . . . . ?
C9 C10 C11 C12 1.4(12) . . . . ?
C10 C11 C12 C13 -1.1(12) . . . . ?
C11 C12 C13 C14 -0.3(11) . . . . ?
C10 C9 C14 C13 -1.0(12) . . . . ?
C10 C9 C14 P1 179.5(6) . . . . ?
C12 C13 C14 C9 1.4(11) . . . . ?
C12 C13 C14 P1 -179.1(6) . . . . ?
N1 P1 C14 C9 -176.7(6) . . . . ?
C3 P1 C14 C9 -56.4(7) . . . . ?
Se1 P1 C14 C9 60.5(7) . . . . ?
Ba1 P1 C14 C9 139.4(5) . . . . ?
N1 P1 C14 C13 3.8(7) . . . . ?
C3 P1 C14 C13 124.1(6) . . . . ?
Se1 P1 C14 C13 -119.0(5) . . . . ?
Ba1 P1 C14 C13 -40.1(7) . . . . ?
N2 P2 C15 C20 97.7(6) . . . . ?
C21 P2 C15 C20 -22.8(7) . . . . ?
Se2 P2 C15 C20 -140.0(6) . . . . ?
Ba1 P2 C15 C20 144.7(5) . . . . ?
N2 P2 C15 C16 -76.3(6) . . . . ?
C21 P2 C15 C16 163.1(6) . . . . ?
Se2 P2 C15 C16 45.9(6) . . . . ?
Ba1 P2 C15 C16 -29.4(6) . . . . ?
C20 C15 C16 C17 0.6(11) . . . . ?
P2 C15 C16 C17 174.9(6) . . . . ?
C15 C16 C17 C18 -0.5(12) . . . . ?
C16 C17 C18 C19 0.4(13) . . . . ?
C17 C18 C19 C20 -0.5(13) . . . . ?
C16 C15 C20 C19 -0.8(12) . . . . ?
P2 C15 C20 C19 -174.8(6) . . . . ?
C18 C19 C20 C15 0.7(13) . . . . ?
N2 P2 C21 C22 -13.9(7) . . . . ?
C15 P2 C21 C22 106.3(6) . . . . ?
Se2 P2 C21 C22 -136.1(6) . . . . ?
Ba1 P2 C21 C22 -58.4(7) . . . . ?
N2 P2 C21 C26 167.3(6) . . . . ?
C15 P2 C21 C26 -72.5(7) . . . . ?
Se2 P2 C21 C26 45.1(7) . . . . ?
Ba1 P2 C21 C26 122.8(6) . . . . ?
C26 C21 C22 C23 3.4(12) . . . . ?
P2 C21 C22 C23 -175.4(6) . . . . ?
C21 C22 C23 C24 -0.8(13) . . . . ?
C22 C23 C24 C25 -2.1(14) . . . . ?
C23 C24 C25 C26 2.4(15) . . . . ?
C24 C25 C26 C21 0.2(14) . . . . ?
C22 C21 C26 C25 -3.1(13) . . . . ?
P2 C21 C26 C25 175.7(7) . . . . ?
C30 O1 C27 C28 10.2(9) . . . . ?
Ba1 O1 C27 C28 -158.2(5) . . . . ?
O1 C27 C28 C29 -31.0(8) . . . . ?
C27 C28 C29 C30 39.1(8) . . . . ?
C27 O1 C30 C29 14.8(10) . . . . ?
Ba1 O1 C30 C29 -176.8(5) . . . . ?
C28 C29 C30 O1 -33.5(9) . . . . ?
C34 O2 C31 C32 38.1(9) . . . . ?
Ba1 O2 C31 C32 -98.6(7) . . . . ?
O2 C31 C32 C33 -21.2(10) . . . . ?
C31 C32 C33 C34 -2.6(10) . . . . ?
C31 O2 C34 C33 -40.4(9) . . . . ?
Ba1 O2 C34 C33 88.8(7) . . . . ?
C32 C33 C34 O2 25.5(9) . . . . ?
C38 O3 C35 C36 18.8(8) . . . . ?
Ba1 O3 C35 C36 -130.6(6) . . . . ?
O3 C35 C36 C37 4.4(8) . . . . ?
C35 C36 C37 C38 -24.8(9) . . . . ?
C35 O3 C38 C37 -34.7(8) . . . . ?
Ba1 O3 C38 C37 120.1(6) . . . . ?
C36 C37 C38 O3 36.5(8) . . . . ?
N4 Ba2 Se3 P3 0.61(17) . . . . ?
O6 Ba2 Se3 P3 -94.36(17) . . . . ?
N3 Ba2 Se3 P3 11.60(15) . . . . ?
O4 Ba2 Se3 P3 104.38(12) . . . . ?
O5 Ba2 Se3 P3 -173.69(15) . . . . ?
Se4 Ba2 Se3 P3 -94.0(2) . . . . ?
P4 Ba2 Se3 P3 2.50(9) . . . . ?
N4 Ba2 Se4 P4 7.11(17) . . . . ?
O6 Ba2 Se4 P4 106.04(17) . . . . ?
N3 Ba2 Se4 P4 3.97(16) . . . . ?
O4 Ba2 Se4 P4 -92.82(12) . . . . ?
O5 Ba2 Se4 P4 -174.43(15) . . . . ?
Se3 Ba2 Se4 P4 105.7(2) . . . . ?
P3 Ba2 Se4 P4 20.72(9) . . . . ?
Ba2 Se3 P3 N3 -18.2(2) . . . . ?
Ba2 Se3 P3 C41 -142.9(3) . . . . ?
Ba2 Se3 P3 C47 105.8(2) . . . . ?
N4 Ba2 P3 N3 -23.7(3) . . . . ?
O6 Ba2 P3 N3 -119.9(3) . . . . ?
O4 Ba2 P3 N3 77.7(3) . . . . ?
O5 Ba2 P3 N3 163.6(3) . . . . ?
Se3 Ba2 P3 N3 155.7(3) . . . . ?
Se4 Ba2 P3 N3 -35.4(3) . . . . ?
P4 Ba2 P3 N3 -22.8(3) . . . . ?
N4 Ba2 P3 C41 -86.7(4) . . . . ?
O6 Ba2 P3 C41 177.2(4) . . . . ?
N3 Ba2 P3 C41 -63.0(5) . . . . ?
O4 Ba2 P3 C41 14.7(4) . . . . ?
O5 Ba2 P3 C41 100.6(4) . . . . ?
Se3 Ba2 P3 C41 92.8(4) . . . . ?
Se4 Ba2 P3 C41 -98.4(4) . . . . ?
P4 Ba2 P3 C41 -85.7(4) . . . . ?
N4 Ba2 P3 C47 75.3(3) . . . . ?
O6 Ba2 P3 C47 -20.9(3) . . . . ?
N3 Ba2 P3 C47 99.0(4) . . . . ?
O4 Ba2 P3 C47 176.7(3) . . . . ?
O5 Ba2 P3 C47 -97.4(3) . . . . ?
Se3 Ba2 P3 C47 -105.3(2) . . . . ?
Se4 Ba2 P3 C47 63.6(2) . . . . ?
P4 Ba2 P3 C47 76.2(2) . . . . ?
N4 Ba2 P3 Se3 -179.48(14) . . . . ?
O6 Ba2 P3 Se3 84.40(15) . . . . ?
N3 Ba2 P3 Se3 -155.7(3) . . . . ?
O4 Ba2 P3 Se3 -78.05(12) . . . . ?
O5 Ba2 P3 Se3 7.88(19) . . . . ?
Se4 Ba2 P3 Se3 168.88(4) . . . . ?
P4 Ba2 P3 Se3 -178.50(5) . . . . ?
Ba2 Se4 P4 N4 -10.9(3) . . . . ?
Ba2 Se4 P4 C53 112.9(2) . . . . ?
Ba2 Se4 P4 C59 -133.8(3) . . . . ?
O6 Ba2 P4 N4 89.7(4) . . . . ?
N3 Ba2 P4 N4 -11.8(4) . . . . ?
O4 Ba2 P4 N4 -103.7(4) . . . . ?
O5 Ba2 P4 N4 171.5(4) . . . . ?
Se3 Ba2 P4 N4 -4.0(4) . . . . ?
Se4 Ba2 P4 N4 164.9(4) . . . . ?
P3 Ba2 P4 N4 -2.4(3) . . . . ?
N4 Ba2 P4 C53 92.0(4) . . . . ?
O6 Ba2 P4 C53 -178.3(3) . . . . ?
N3 Ba2 P4 C53 80.2(3) . . . . ?
O4 Ba2 P4 C53 -11.6(3) . . . . ?
O5 Ba2 P4 C53 -96.5(3) . . . . ?
Se3 Ba2 P4 C53 88.0(2) . . . . ?
Se4 Ba2 P4 C53 -103.1(3) . . . . ?
P3 Ba2 P4 C53 89.6(2) . . . . ?
N4 Ba2 P4 C59 -67.7(5) . . . . ?
O6 Ba2 P4 C59 22.0(4) . . . . ?
N3 Ba2 P4 C59 -79.5(4) . . . . ?
O4 Ba2 P4 C59 -171.4(4) . . . . ?
O5 Ba2 P4 C59 103.8(4) . . . . ?
Se3 Ba2 P4 C59 -71.7(4) . . . . ?
Se4 Ba2 P4 C59 97.2(3) . . . . ?
P3 Ba2 P4 C59 -70.1(3) . . . . ?
N4 Ba2 P4 Se4 -164.9(3) . . . . ?
O6 Ba2 P4 Se4 -75.13(17) . . . . ?
N3 Ba2 P4 Se4 -176.65(13) . . . . ?
O4 Ba2 P4 Se4 91.48(12) . . . . ?
O5 Ba2 P4 Se4 6.63(18) . . . . ?
Se3 Ba2 P4 Se4 -168.83(5) . . . . ?
P3 Ba2 P4 Se4 -167.28(5) . . . . ?
N4 Ba2 O4 C68 28.5(5) . . . . ?
O6 Ba2 O4 C68 -172.4(6) . . . . ?
N3 Ba2 O4 C68 -35.0(5) . . . . ?
O5 Ba2 O4 C68 174.6(5) . . . . ?
Se3 Ba2 O4 C68 -94.1(5) . . . . ?
Se4 Ba2 O4 C68 87.9(5) . . . . ?
P3 Ba2 O4 C68 -59.3(5) . . . . ?
P4 Ba2 O4 C68 52.2(5) . . . . ?
N4 Ba2 O4 C65 157.9(5) . . . . ?
O6 Ba2 O4 C65 -43.0(8) . . . . ?
N3 Ba2 O4 C65 94.3(5) . . . . ?
O5 Ba2 O4 C65 -56.0(5) . . . . ?
Se3 Ba2 O4 C65 35.2(5) . . . . ?
Se4 Ba2 O4 C65 -142.7(5) . . . . ?
P3 Ba2 O4 C65 70.1(5) . . . . ?
P4 Ba2 O4 C65 -178.4(5) . . . . ?
N4 Ba2 O5 C69 -170.1(7) . . . . ?
O6 Ba2 O5 C69 -85.0(8) . . . . ?
N3 Ba2 O5 C69 10.3(10) . . . . ?
O4 Ba2 O5 C69 90.7(8) . . . . ?
Se3 Ba2 O5 C69 1.2(8) . . . . ?
Se4 Ba2 O5 C69 -172.5(8) . . . . ?
P3 Ba2 O5 C69 -3.4(8) . . . . ?
P4 Ba2 O5 C69 -176.3(7) . . . . ?
N4 Ba2 O5 C72 -16.1(9) . . . . ?
O6 Ba2 O5 C72 69.0(7) . . . . ?
N3 Ba2 O5 C72 164.2(7) . . . . ?
O4 Ba2 O5 C72 -115.4(7) . . . . ?
Se3 Ba2 O5 C72 155.1(7) . . . . ?
Se4 Ba2 O5 C72 -18.5(7) . . . . ?
P3 Ba2 O5 C72 150.5(7) . . . . ?
P4 Ba2 O5 C72 -22.3(8) . . . . ?
N4 Ba2 O6 C73 -175.0(7) . . . . ?
N3 Ba2 O6 C73 -110.7(7) . . . . ?
O4 Ba2 O6 C73 25.5(11) . . . . ?
O5 Ba2 O6 C73 38.7(7) . . . . ?
Se3 Ba2 O6 C73 -53.2(7) . . . . ?
Se4 Ba2 O6 C73 126.8(7) . . . . ?
P3 Ba2 O6 C73 -88.8(7) . . . . ?
P4 Ba2 O6 C73 161.0(7) . . . . ?
N4 Ba2 O6 C76 3.6(9) . . . . ?
N3 Ba2 O6 C76 67.9(9) . . . . ?
O4 Ba2 O6 C76 -155.9(9) . . . . ?
O5 Ba2 O6 C76 -142.7(9) . . . . ?
Se3 Ba2 O6 C76 125.3(9) . . . . ?
Se4 Ba2 O6 C76 -54.6(9) . . . . ?
P3 Ba2 O6 C76 89.8(9) . . . . ?
P4 Ba2 O6 C76 -20.5(9) . . . . ?
C41 P3 N3 C39 -75.4(6) . . . . ?
C47 P3 N3 C39 38.2(6) . . . . ?
Se3 P3 N3 C39 162.1(4) . . . . ?
Ba2 P3 N3 C39 138.1(6) . . . . ?
C41 P3 N3 Ba2 146.5(3) . . . . ?
C47 P3 N3 Ba2 -99.9(3) . . . . ?
Se3 P3 N3 Ba2 24.0(3) . . . . ?
N4 Ba2 N3 C39 13.0(4) . . . . ?
O6 Ba2 N3 C39 -78.1(5) . . . . ?
O4 Ba2 N3 C39 115.1(5) . . . . ?
O5 Ba2 N3 C39 -167.2(4) . . . . ?
Se3 Ba2 N3 C39 -156.6(5) . . . . ?
Se4 Ba2 N3 C39 16.0(5) . . . . ?
P3 Ba2 N3 C39 -140.4(6) . . . . ?
P4 Ba2 N3 C39 18.3(4) . . . . ?
N4 Ba2 N3 P3 153.4(4) . . . . ?
O6 Ba2 N3 P3 62.4(3) . . . . ?
O4 Ba2 N3 P3 -104.5(3) . . . . ?
O5 Ba2 N3 P3 -26.8(5) . . . . ?
Se3 Ba2 N3 P3 -16.2(2) . . . . ?
Se4 Ba2 N3 P3 156.4(2) . . . . ?
P4 Ba2 N3 P3 158.7(3) . . . . ?
C53 P4 N4 C40 38.7(6) . . . . ?
C59 P4 N4 C40 -75.2(6) . . . . ?
Se4 P4 N4 C40 162.3(5) . . . . ?
Ba2 P4 N4 C40 147.3(7) . . . . ?
C53 P4 N4 Ba2 -108.6(3) . . . . ?
C59 P4 N4 Ba2 137.5(3) . . . . ?
Se4 P4 N4 Ba2 14.9(3) . . . . ?
O6 Ba2 N4 C40 117.9(5) . . . . ?
N3 Ba2 N4 C40 17.7(4) . . . . ?
O4 Ba2 N4 C40 -68.8(5) . . . . ?
O5 Ba2 N4 C40 -162.1(4) . . . . ?
Se3 Ba2 N4 C40 28.3(5) . . . . ?
Se4 Ba2 N4 C40 -159.3(5) . . . . ?
P3 Ba2 N4 C40 28.6(4) . . . . ?
P4 Ba2 N4 C40 -149.1(7) . . . . ?
O6 Ba2 N4 P4 -93.0(3) . . . . ?
N3 Ba2 N4 P4 166.8(4) . . . . ?
O4 Ba2 N4 P4 80.3(3) . . . . ?
O5 Ba2 N4 P4 -13.0(6) . . . . ?
Se3 Ba2 N4 P4 177.4(2) . . . . ?
Se4 Ba2 N4 P4 -10.2(2) . . . . ?
P3 Ba2 N4 P4 177.7(3) . . . . ?
P3 N3 C39 C40 -177.1(4) . . . . ?
Ba2 N3 C39 C40 -41.2(6) . . . . ?
P4 N4 C40 C39 168.6(5) . . . . ?
Ba2 N4 C40 C39 -45.2(6) . . . . ?
N3 C39 C40 N4 56.1(7) . . . . ?
N3 P3 C41 C46 -6.5(7) . . . . ?
C47 P3 C41 C46 -125.8(6) . . . . ?
Se3 P3 C41 C46 116.6(5) . . . . ?
Ba2 P3 C41 C46 37.1(8) . . . . ?
N3 P3 C41 C42 172.4(6) . . . . ?
C47 P3 C41 C42 53.1(7) . . . . ?
Se3 P3 C41 C42 -64.5(6) . . . . ?
Ba2 P3 C41 C42 -144.0(5) . . . . ?
C46 C41 C42 C43 -0.9(11) . . . . ?
P3 C41 C42 C43 -179.8(6) . . . . ?
C41 C42 C43 C44 2.0(12) . . . . ?
C42 C43 C44 C45 -2.4(13) . . . . ?
C43 C44 C45 C46 1.5(12) . . . . ?
C42 C41 C46 C45 0.0(11) . . . . ?
P3 C41 C46 C45 179.0(6) . . . . ?
C44 C45 C46 C41 -0.3(11) . . . . ?
N3 P3 C47 C48 -77.3(6) . . . . ?
C41 P3 C47 C48 43.3(6) . . . . ?
Se3 P3 C47 C48 159.3(5) . . . . ?
Ba2 P3 C47 C48 -126.3(5) . . . . ?
N3 P3 C47 C52 95.1(6) . . . . ?
C41 P3 C47 C52 -144.3(6) . . . . ?
Se3 P3 C47 C52 -28.3(6) . . . . ?
Ba2 P3 C47 C52 46.1(6) . . . . ?
C52 C47 C48 C49 -0.1(11) . . . . ?
P3 C47 C48 C49 172.4(6) . . . . ?
C47 C48 C49 C50 1.3(12) . . . . ?
C48 C49 C50 C51 -1.9(12) . . . . ?
C49 C50 C51 C52 1.4(13) . . . . ?
C50 C51 C52 C47 -0.2(12) . . . . ?
C48 C47 C52 C51 -0.4(11) . . . . ?
P3 C47 C52 C51 -172.8(6) . . . . ?
N4 P4 C53 C58 -95.6(6) . . . . ?
C59 P4 C53 C58 23.4(7) . . . . ?
Se4 P4 C53 C58 141.6(5) . . . . ?
Ba2 P4 C53 C58 -142.6(5) . . . . ?
N4 P4 C53 C54 77.8(6) . . . . ?
C59 P4 C53 C54 -163.2(5) . . . . ?
Se4 P4 C53 C54 -45.0(6) . . . . ?
Ba2 P4 C53 C54 30.9(6) . . . . ?
C58 C53 C54 C55 1.0(10) . . . . ?
P4 C53 C54 C55 -172.7(6) . . . . ?
C53 C54 C55 C56 -1.5(11) . . . . ?
C54 C55 C56 C57 1.1(12) . . . . ?
C55 C56 C57 C58 -0.1(12) . . . . ?
C54 C53 C58 C57 0.1(11) . . . . ?
P4 C53 C58 C57 173.4(6) . . . . ?
C56 C57 C58 C53 -0.5(12) . . . . ?
N4 P4 C59 C62 179.5(6) . . . . ?
C53 P4 C59 C62 60.3(7) . . . . ?
Se4 P4 C59 C62 -58.3(7) . . . . ?
Ba2 P4 C59 C62 -138.0(6) . . . . ?
N4 P4 C59 C60 0.0(7) . . . . ?
C53 P4 C59 C60 -119.2(6) . . . . ?
Se4 P4 C59 C60 122.2(5) . . . . ?
Ba2 P4 C59 C60 42.5(7) . . . . ?
C62 C59 C60 C61 -3.6(11) . . . . ?
P4 C59 C60 C61 175.9(6) . . . . ?
C59 C60 C61 C64 2.0(12) . . . . ?
C60 C59 C62 C63 3.1(12) . . . . ?
P4 C59 C62 C63 -176.4(6) . . . . ?
C59 C62 C63 C64 -0.9(13) . . . . ?
C62 C63 C64 C61 -0.7(13) . . . . ?
C60 C61 C64 C63 0.1(13) . . . . ?
C68 O4 C65 C66 -2.2(10) . . . . ?
Ba2 O4 C65 C66 -133.5(6) . . . . ?
O4 C65 C66 C67 24.4(10) . . . . ?
C65 C66 C67 C68 -36.1(10) . . . . ?
C65 O4 C68 C67 -21.4(9) . . . . ?
Ba2 O4 C68 C67 113.7(6) . . . . ?
C66 C67 C68 O4 36.0(9) . . . . ?
C72 O5 C69 C70 -22.5(12) . . . . ?
Ba2 O5 C69 C70 135.3(6) . . . . ?
O5 C69 C70 C71 30.9(11) . . . . ?
C69 C70 C71 C72 -28.0(12) . . . . ?
C69 O5 C72 C71 3.8(12) . . . . ?
Ba2 O5 C72 C71 -153.3(7) . . . . ?
C70 C71 C72 O5 15.9(13) . . . . ?
C76 O6 C73 C74 -12.3(11) . . . . ?
Ba2 O6 C73 C74 166.5(5) . . . . ?
O6 C73 C74 C75 25.4(10) . . . . ?
C73 C74 C75 C76 -29.9(13) . . . . ?
C74 C75 C76 O6 22.8(15) . . . . ?
C73 O6 C76 C75 -6.4(14) . . . . ?
Ba2 O6 C76 C75 174.8(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        71.13
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         1.769
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 987284'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_Compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 Ca N2 O3 P2 Se2'
_chemical_formula_sum            'C38 H48 Ca N2 O3 P2 Se2'
_chemical_formula_weight         840.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8642(10)
_cell_length_b                   13.4955(12)
_cell_length_c                   16.8868(12)
_cell_angle_alpha                106.675(7)
_cell_angle_beta                 101.705(8)
_cell_angle_gamma                106.697(9)
_cell_volume                     1960.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5224
_cell_measurement_theta_min      2.8711
_cell_measurement_theta_max      70.6558

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             864
_exptl_absorpt_coefficient_mu    4.567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.17971
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12666
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.87
_diffrn_reflns_theta_max         65.00
_reflns_number_total             6651
_reflns_number_gt                5054
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1345P)²+24.6166P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6651
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.2537
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.39654(11) 0.62359(8) 0.68398(7) 0.0338(3) Uani 1 1 d . . .
Se1 Se 0.58872(13) 1.12944(9) 0.69075(7) 0.0400(3) Uani 1 1 d . . .
Ca1 Ca 0.5357(2) 0.88606(15) 0.70356(12) 0.0276(4) Uani 1 1 d . . .
P1 P 0.7813(3) 1.14956(19) 0.78931(16) 0.0296(5) Uani 1 1 d . . .
P2 P 0.6264(3) 0.69008(19) 0.76296(15) 0.0277(5) Uani 1 1 d . . .
O1 O 0.6001(9) 0.8239(6) 0.5750(5) 0.0418(17) Uani 1 1 d . . .
O3 O 0.3836(8) 0.9142(6) 0.7946(5) 0.0386(16) Uani 1 1 d . . .
C36 C 0.2741(17) 0.9086(11) 0.9074(9) 0.059(4) Uani 1 1 d . . .
H36A H 0.1774 0.8485 0.8823 0.071 Uiso 1 1 calc R . .
H36B H 0.3053 0.9291 0.9700 0.071 Uiso 1 1 calc R . .
C10 C 1.0496(12) 1.1682(9) 0.7562(7) 0.037(2) Uani 1 1 d . . .
H10 H 1.0294 1.0975 0.7584 0.045 Uiso 1 1 calc R . .
C7 C 0.9335(14) 1.3834(10) 1.0389(8) 0.051(3) Uani 1 1 d . . .
H7 H 1.0236 1.4354 1.0789 0.061 Uiso 1 1 calc R . .
C11 C 1.1800(13) 1.2195(11) 0.7394(7) 0.047(3) Uani 1 1 d . . .
H11 H 1.2473 1.1842 0.7320 0.057 Uiso 1 1 calc R . .
C31 C 0.1665(14) 0.7483(11) 0.5723(9) 0.059(3) Uani 1 1 d . . .
H31A H 0.1865 0.6802 0.5624 0.071 Uiso 1 1 calc R . .
H31B H 0.1237 0.7592 0.6195 0.071 Uiso 1 1 calc R . .
C6 C 0.8034(16) 1.3661(10) 1.0611(8) 0.051(3) Uani 1 1 d . . .
H6 H 0.8054 1.4088 1.1157 0.061 Uiso 1 1 calc R . .
C12 C 1.2076(14) 1.3245(10) 0.7340(7) 0.049(3) Uani 1 1 d . . .
H12 H 1.2933 1.3590 0.7223 0.059 Uiso 1 1 calc R . .
C18 C 0.9266(14) 0.5577(9) 0.6196(8) 0.049(3) Uani 1 1 d . . .
H18 H 0.9874 0.5315 0.5907 0.058 Uiso 1 1 calc R . .
C34 C 0.2685(15) 0.9012(13) 0.5377(9) 0.068(4) Uani 1 1 d . . .
H34A H 0.2644 0.9709 0.5720 0.082 Uiso 1 1 calc R . .
H34B H 0.3462 0.9181 0.5110 0.082 Uiso 1 1 calc R . .
C29 C 0.6041(17) 0.7100(11) 0.4417(9) 0.059(3) Uani 1 1 d . . .
H29A H 0.6452 0.6576 0.4556 0.071 Uiso 1 1 calc R . .
H29B H 0.5518 0.6808 0.3798 0.071 Uiso 1 1 calc R . .
C28 C 0.7198(17) 0.8198(13) 0.4689(9) 0.069(4) Uani 1 1 d . . .
H28A H 0.6867 0.8644 0.4392 0.083 Uiso 1 1 calc R . .
H28B H 0.8104 0.8139 0.4577 0.083 Uiso 1 1 calc R . .
C5 C 0.6737(14) 1.2880(11) 1.0041(8) 0.050(3) Uani 1 1 d . . .
H5 H 0.5882 1.2754 1.0211 0.060 Uiso 1 1 calc R . .
C24 C 0.6721(13) 0.5730(11) 0.9950(9) 0.052(3) Uani 1 1 d . . .
H24 H 0.6825 0.5505 1.0424 0.062 Uiso 1 1 calc R . .
C4 C 0.6651(12) 1.2258(9) 0.9206(7) 0.041(2) Uani 1 1 d . . .
H4 H 0.5743 1.1738 0.8814 0.049 Uiso 1 1 calc R . .
C14 C 0.9788(14) 1.3254(9) 0.7615(8) 0.048(3) Uani 1 1 d . . .
H14 H 0.9106 1.3604 0.7667 0.057 Uiso 1 1 calc R . .
C27 C 0.7441(16) 0.8697(13) 0.5670(9) 0.073(4) Uani 1 1 d . . .
H27A H 0.8158 0.8480 0.5995 0.088 Uiso 1 1 calc R . .
H27B H 0.7789 0.9502 0.5876 0.088 Uiso 1 1 calc R . .
C30 C 0.5040(15) 0.7345(11) 0.4945(8) 0.058(3) Uani 1 1 d . . .
H30A H 0.4306 0.7569 0.4641 0.070 Uiso 1 1 calc R . .
H30B H 0.4524 0.6693 0.5054 0.070 Uiso 1 1 calc R . .
C2 C 0.8404(11) 0.8924(8) 0.8344(7) 0.032(2) Uani 1 1 d . . .
H2A H 0.8951 0.8782 0.7934 0.039 Uiso 1 1 calc R . .
H2B H 0.8820 0.8762 0.8842 0.039 Uiso 1 1 calc R . .
O2 O 0.3038(8) 0.8428(7) 0.5938(5) 0.0439(18) Uani 1 1 d . . .
C19 C 0.7873(14) 0.5436(9) 0.5731(8) 0.049(3) Uani 1 1 d . . .
H19 H 0.7552 0.5095 0.5128 0.059 Uiso 1 1 calc R . .
C22 C 0.6269(13) 0.5316(9) 0.8405(8) 0.046(3) Uani 1 1 d . . .
H22 H 0.6075 0.4811 0.7851 0.056 Uiso 1 1 calc R . .
C26 C 0.6773(12) 0.7164(9) 0.9370(7) 0.038(2) Uani 1 1 d . . .
H26 H 0.6908 0.7904 0.9463 0.046 Uiso 1 1 calc R . .
C25 C 0.6897(13) 0.6816(11) 1.0061(7) 0.047(3) Uani 1 1 d . . .
H25 H 0.7106 0.7325 1.0616 0.057 Uiso 1 1 calc R . .
C20 C 0.6933(13) 0.5798(9) 0.6152(8) 0.045(3) Uani 1 1 d . . .
H20 H 0.5984 0.5694 0.5830 0.054 Uiso 1 1 calc R . .
C37 C 0.2701(13) 1.0075(10) 0.8831(8) 0.047(3) Uani 1 1 d . . .
H37A H 0.3532 1.0748 0.9221 0.056 Uiso 1 1 calc R . .
H37B H 0.1777 1.0191 0.8835 0.056 Uiso 1 1 calc R . .
N1 N 0.7707(9) 1.0299(6) 0.7902(5) 0.0318(17) Uani 1 1 d . . .
C17 C 0.9796(13) 0.6117(9) 0.7113(8) 0.044(3) Uani 1 1 d . . .
H17 H 1.0753 0.6232 0.7430 0.053 Uiso 1 1 calc R . .
C8 C 0.9272(13) 1.3213(9) 0.9553(7) 0.044(3) Uani 1 1 d . . .
H8 H 1.0137 1.3335 0.9394 0.053 Uiso 1 1 calc R . .
C3 C 0.7953(11) 1.2427(8) 0.8963(6) 0.030(2) Uani 1 1 d . . .
C13 C 1.1102(15) 1.3760(9) 0.7456(8) 0.052(3) Uani 1 1 d . . .
H13 H 1.1311 1.4465 0.7430 0.062 Uiso 1 1 calc R . .
C32 C 0.069(2) 0.7420(18) 0.4974(18) 0.170(15) Uani 1 1 d . . .
H32A H -0.0245 0.7408 0.5072 0.204 Uiso 1 1 calc R . .
H32B H 0.0502 0.6733 0.4504 0.204 Uiso 1 1 calc R . .
C9 C 0.9509(11) 1.2208(8) 0.7694(6) 0.034(2) Uani 1 1 d . . .
C35 C 0.3886(15) 0.8761(11) 0.8684(8) 0.050(3) Uani 1 1 d . . .
H35A H 0.4871 0.9122 0.9109 0.060 Uiso 1 1 calc R . .
H35B H 0.3630 0.7962 0.8486 0.060 Uiso 1 1 calc R . .
C15 C 0.7406(11) 0.6315(7) 0.7052(6) 0.0275(19) Uani 1 1 d . . .
N2 N 0.6862(9) 0.8225(6) 0.7942(5) 0.0322(18) Uani 1 1 d . . .
C21 C 0.6450(11) 0.6425(8) 0.8540(7) 0.033(2) Uani 1 1 d . . .
C38 C 0.2821(13) 0.9722(10) 0.7916(8) 0.049(3) Uani 1 1 d . . .
H38A H 0.1857 0.9237 0.7494 0.059 Uiso 1 1 calc R . .
H38B H 0.3208 1.0365 0.7765 0.059 Uiso 1 1 calc R . .
C23 C 0.6384(15) 0.4983(11) 0.9116(9) 0.053(3) Uani 1 1 d . . .
H23 H 0.6232 0.4242 0.9028 0.064 Uiso 1 1 calc R . .
C33 C 0.1308(19) 0.8366(19) 0.4723(14) 0.116(8) Uani 1 1 d . . .
H33A H 0.1446 0.8118 0.4156 0.139 Uiso 1 1 calc R . .
H33B H 0.0658 0.8785 0.4707 0.139 Uiso 1 1 calc R . .
C1 C 0.8549(11) 1.0139(8) 0.8634(7) 0.033(2) Uani 1 1 d . . .
H1A H 0.8164 1.0320 0.9119 0.040 Uiso 1 1 calc R . .
H1B H 0.9588 1.0622 0.8818 0.040 Uiso 1 1 calc R . .
C16 C 0.8836(12) 0.6471(9) 0.7524(7) 0.039(2) Uani 1 1 d . . .
H16 H 0.9156 0.6819 0.8126 0.047 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Se2 P2 2.155(3) . ?
Se2 Ca1 3.300(2) . ?
Se1 P1 2.148(3) . ?
Se1 Ca1 3.252(2) . ?
Ca1 O1 2.374(7) . ?
Ca1 O3 2.385(7) . ?
Ca1 N1 2.386(8) . ?
Ca1 N2 2.418(8) . ?
Ca1 O2 2.429(7) . ?
Ca1 P1 3.359(3) . ?
Ca1 P2 3.364(3) . ?
P1 N1 1.592(8) . ?
P1 C9 1.824(10) . ?
P1 C3 1.832(10) . ?
P2 N2 1.595(8) . ?
P2 C21 1.824(10) . ?
P2 C15 1.833(9) . ?
O1 C27 1.428(15) . ?
O1 C30 1.443(14) . ?
O3 C38 1.439(12) . ?
O3 C35 1.475(13) . ?
C36 C37 1.511(17) . ?
C36 C35 1.525(16) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C10 C9 1.377(15) . ?
C10 C11 1.401(15) . ?
C10 H10 0.9300 . ?
C7 C6 1.384(18) . ?
C7 C8 1.397(16) . ?
C7 H7 0.9300 . ?
C11 C12 1.396(17) . ?
C11 H11 0.9300 . ?
C31 C32 1.39(2) . ?
C31 O2 1.461(13) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C6 C5 1.348(18) . ?
C6 H6 0.9300 . ?
C12 C13 1.351(18) . ?
C12 H12 0.9300 . ?
C18 C19 1.366(18) . ?
C18 C17 1.417(17) . ?
C18 H18 0.9300 . ?
C34 C33 1.41(2) . ?
C34 O2 1.447(14) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C29 C28 1.46(2) . ?
C29 C30 1.502(17) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C28 C27 1.536(19) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C5 C4 1.389(16) . ?
C5 H5 0.9300 . ?
C24 C25 1.377(18) . ?
C24 C23 1.383(19) . ?
C24 H24 0.9300 . ?
C4 C3 1.404(14) . ?
C4 H4 0.9300 . ?
C14 C13 1.398(16) . ?
C14 C9 1.410(14) . ?
C14 H14 0.9300 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C2 N2 1.433(13) . ?
C2 C1 1.526(13) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C19 C20 1.391(16) . ?
C19 H19 0.9300 . ?
C22 C23 1.393(17) . ?
C22 C21 1.399(15) . ?
C22 H22 0.9300 . ?
C26 C25 1.374(15) . ?
C26 C21 1.376(15) . ?
C26 H26 0.9300 . ?
C25 H25 0.9300 . ?
C20 C15 1.390(15) . ?
C20 H20 0.9300 . ?
C37 C38 1.521(16) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
N1 C1 1.450(13) . ?
C17 C16 1.394(15) . ?
C17 H17 0.9300 . ?
C8 C3 1.373(15) . ?
C8 H8 0.9300 . ?
C13 H13 0.9300 . ?
C32 C33 1.47(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C15 C16 1.395(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C23 H23 0.9300 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C16 H16 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Se2 Ca1 72.76(8) . . ?
P1 Se1 Ca1 73.76(8) . . ?
O1 Ca1 O3 159.1(3) . . ?
O1 Ca1 N1 97.5(3) . . ?
O3 Ca1 N1 102.2(3) . . ?
O1 Ca1 N2 98.6(3) . . ?
O3 Ca1 N2 95.1(3) . . ?
N1 Ca1 N2 68.6(3) . . ?
O1 Ca1 O2 79.6(3) . . ?
O3 Ca1 O2 80.4(3) . . ?
N1 Ca1 O2 143.5(3) . . ?
N2 Ca1 O2 147.9(3) . . ?
O1 Ca1 Se1 91.31(19) . . ?
O3 Ca1 Se1 91.23(18) . . ?
N1 Ca1 Se1 63.3(2) . . ?
N2 Ca1 Se1 131.8(2) . . ?
O2 Ca1 Se1 80.24(19) . . ?
O1 Ca1 Se2 87.91(18) . . ?
O3 Ca1 Se2 84.48(19) . . ?
N1 Ca1 Se2 131.2(2) . . ?
N2 Ca1 Se2 62.63(19) . . ?
O2 Ca1 Se2 85.31(19) . . ?
Se1 Ca1 Se2 165.42(7) . . ?
O1 Ca1 P1 98.72(19) . . ?
O3 Ca1 P1 96.0(2) . . ?
N1 Ca1 P1 25.72(19) . . ?
N2 Ca1 P1 93.9(2) . . ?
O2 Ca1 P1 118.1(2) . . ?
Se1 Ca1 P1 37.88(5) . . ?
Se2 Ca1 P1 156.40(8) . . ?
O1 Ca1 P2 88.8(2) . . ?
O3 Ca1 P2 96.84(18) . . ?
N1 Ca1 P2 93.7(2) . . ?
N2 Ca1 P2 26.0(2) . . ?
O2 Ca1 P2 122.5(2) . . ?
Se1 Ca1 P2 156.85(8) . . ?
Se2 Ca1 P2 37.71(5) . . ?
P1 Ca1 P2 119.35(8) . . ?
N1 P1 C9 112.3(5) . . ?
N1 P1 C3 111.0(4) . . ?
C9 P1 C3 103.7(4) . . ?
N1 P1 Se1 108.4(3) . . ?
C9 P1 Se1 110.3(3) . . ?
C3 P1 Se1 111.3(3) . . ?
N1 P1 Ca1 40.6(3) . . ?
C9 P1 Ca1 133.6(3) . . ?
C3 P1 Ca1 120.3(3) . . ?
Se1 P1 Ca1 68.36(8) . . ?
N2 P2 C21 112.4(5) . . ?
N2 P2 C15 111.9(4) . . ?
C21 P2 C15 101.7(4) . . ?
N2 P2 Se2 108.8(3) . . ?
C21 P2 Se2 110.1(3) . . ?
C15 P2 Se2 111.8(3) . . ?
N2 P2 Ca1 41.7(3) . . ?
C21 P2 Ca1 140.6(3) . . ?
C15 P2 Ca1 115.1(3) . . ?
Se2 P2 Ca1 69.53(7) . . ?
C27 O1 C30 109.4(9) . . ?
C27 O1 Ca1 124.1(7) . . ?
C30 O1 Ca1 126.4(6) . . ?
C38 O3 C35 109.4(8) . . ?
C38 O3 Ca1 128.3(7) . . ?
C35 O3 Ca1 122.2(6) . . ?
C37 C36 C35 102.7(9) . . ?
C37 C36 H36A 111.2 . . ?
C35 C36 H36A 111.2 . . ?
C37 C36 H36B 111.2 . . ?
C35 C36 H36B 111.2 . . ?
H36A C36 H36B 109.1 . . ?
C9 C10 C11 121.0(10) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C6 C7 C8 118.9(11) . . ?
C6 C7 H7 120.6 . . ?
C8 C7 H7 120.6 . . ?
C12 C11 C10 119.1(11) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C32 C31 O2 107.0(12) . . ?
C32 C31 H31A 110.3 . . ?
O2 C31 H31A 110.3 . . ?
C32 C31 H31B 110.3 . . ?
O2 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C5 C6 C7 120.6(11) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C13 C12 C11 120.3(10) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C19 C18 C17 120.8(10) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C33 C34 O2 110.9(12) . . ?
C33 C34 H34A 109.5 . . ?
O2 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
O2 C34 H34B 109.5 . . ?
H34A C34 H34B 108.1 . . ?
C28 C29 C30 101.9(10) . . ?
C28 C29 H29A 111.4 . . ?
C30 C29 H29A 111.4 . . ?
C28 C29 H29B 111.4 . . ?
C30 C29 H29B 111.4 . . ?
H29A C29 H29B 109.3 . . ?
C29 C28 C27 103.1(11) . . ?
C29 C28 H28A 111.1 . . ?
C27 C28 H28A 111.1 . . ?
C29 C28 H28B 111.1 . . ?
C27 C28 H28B 111.1 . . ?
H28A C28 H28B 109.1 . . ?
C6 C5 C4 121.3(11) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C25 C24 C23 118.1(11) . . ?
C25 C24 H24 120.9 . . ?
C23 C24 H24 120.9 . . ?
C5 C4 C3 119.1(11) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C13 C14 C9 119.2(11) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
O1 C27 C28 103.8(11) . . ?
O1 C27 H27A 111.0 . . ?
C28 C27 H27A 111.0 . . ?
O1 C27 H27B 111.0 . . ?
C28 C27 H27B 111.0 . . ?
H27A C27 H27B 109.0 . . ?
O1 C30 C29 105.8(10) . . ?
O1 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
N2 C2 C1 109.2(8) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C34 O2 C31 105.4(9) . . ?
C34 O2 Ca1 129.6(7) . . ?
C31 O2 Ca1 125.0(7) . . ?
C18 C19 C20 120.5(11) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C23 C22 C21 118.9(12) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C25 C26 C21 120.5(11) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C26 C25 C24 121.6(11) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C15 C20 C19 120.2(11) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C36 C37 C38 102.0(9) . . ?
C36 C37 H37A 111.4 . . ?
C38 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
C38 C37 H37B 111.4 . . ?
H37A C37 H37B 109.2 . . ?
C1 N1 P1 123.0(7) . . ?
C1 N1 Ca1 117.0(6) . . ?
P1 N1 Ca1 113.7(4) . . ?
C16 C17 C18 117.8(11) . . ?
C16 C17 H17 121.1 . . ?
C18 C17 H17 121.1 . . ?
C3 C8 C7 121.1(11) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C3 C4 119.0(9) . . ?
C8 C3 P1 123.5(8) . . ?
C4 C3 P1 117.3(8) . . ?
C12 C13 C14 121.3(11) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C31 C32 C33 111.4(14) . . ?
C31 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
C31 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C10 C9 C14 119.0(10) . . ?
C10 C9 P1 119.3(8) . . ?
C14 C9 P1 121.6(8) . . ?
O3 C35 C36 105.1(9) . . ?
O3 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
O3 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C20 C15 C16 119.1(9) . . ?
C20 C15 P2 121.8(8) . . ?
C16 C15 P2 118.9(7) . . ?
C2 N2 P2 123.6(7) . . ?
C2 N2 Ca1 116.3(6) . . ?
P2 N2 Ca1 112.3(4) . . ?
C26 C21 C22 119.4(10) . . ?
C26 C21 P2 119.8(8) . . ?
C22 C21 P2 120.8(8) . . ?
O3 C38 C37 104.5(9) . . ?
O3 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
O3 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C24 C23 C22 121.5(11) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C34 C33 C32 104.0(14) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
N1 C1 C2 108.0(8) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C17 C16 C15 121.5(10) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 Se1 Ca1 O1 -102.6(2) . . . . ?
P1 Se1 Ca1 O3 98.1(2) . . . . ?
P1 Se1 Ca1 N1 -4.9(2) . . . . ?
P1 Se1 Ca1 N2 0.1(3) . . . . ?
P1 Se1 Ca1 O2 178.2(2) . . . . ?
P1 Se1 Ca1 Se2 170.7(3) . . . . ?
P1 Se1 Ca1 P2 -12.6(2) . . . . ?
P2 Se2 Ca1 O1 90.7(2) . . . . ?
P2 Se2 Ca1 O3 -108.71(19) . . . . ?
P2 Se2 Ca1 N1 -7.4(3) . . . . ?
P2 Se2 Ca1 N2 -10.0(2) . . . . ?
P2 Se2 Ca1 O2 170.5(2) . . . . ?
P2 Se2 Ca1 Se1 177.9(3) . . . . ?
P2 Se2 Ca1 P1 -16.46(19) . . . . ?
Ca1 Se1 P1 N1 6.9(3) . . . . ?
Ca1 Se1 P1 C9 130.1(3) . . . . ?
Ca1 Se1 P1 C3 -115.4(3) . . . . ?
O1 Ca1 P1 N1 -89.1(5) . . . . ?
O3 Ca1 P1 N1 105.8(5) . . . . ?
N2 Ca1 P1 N1 10.2(5) . . . . ?
O2 Ca1 P1 N1 -172.0(5) . . . . ?
Se1 Ca1 P1 N1 -169.9(5) . . . . ?
Se2 Ca1 P1 N1 15.9(5) . . . . ?
P2 Ca1 P1 N1 4.4(5) . . . . ?
O1 Ca1 P1 C9 -17.1(5) . . . . ?
O3 Ca1 P1 C9 177.8(5) . . . . ?
N1 Ca1 P1 C9 72.1(7) . . . . ?
N2 Ca1 P1 C9 82.2(5) . . . . ?
O2 Ca1 P1 C9 -99.9(5) . . . . ?
Se1 Ca1 P1 C9 -97.9(5) . . . . ?
Se2 Ca1 P1 C9 88.0(5) . . . . ?
P2 Ca1 P1 C9 76.5(5) . . . . ?
O1 Ca1 P1 C3 -176.4(4) . . . . ?
O3 Ca1 P1 C3 18.4(4) . . . . ?
N1 Ca1 P1 C3 -87.3(6) . . . . ?
N2 Ca1 P1 C3 -77.1(4) . . . . ?
O2 Ca1 P1 C3 100.7(4) . . . . ?
Se1 Ca1 P1 C3 102.8(4) . . . . ?
Se2 Ca1 P1 C3 -71.4(4) . . . . ?
P2 Ca1 P1 C3 -82.9(4) . . . . ?
O1 Ca1 P1 Se1 80.8(2) . . . . ?
O3 Ca1 P1 Se1 -84.32(18) . . . . ?
N1 Ca1 P1 Se1 169.9(5) . . . . ?
N2 Ca1 P1 Se1 -179.9(2) . . . . ?
O2 Ca1 P1 Se1 -2.0(2) . . . . ?
Se2 Ca1 P1 Se1 -174.16(17) . . . . ?
P2 Ca1 P1 Se1 174.37(9) . . . . ?
Ca1 Se2 P2 N2 14.3(3) . . . . ?
Ca1 Se2 P2 C21 137.9(4) . . . . ?
Ca1 Se2 P2 C15 -109.8(3) . . . . ?
O1 Ca1 P2 N2 112.5(5) . . . . ?
O3 Ca1 P2 N2 -87.7(5) . . . . ?
N1 Ca1 P2 N2 15.1(5) . . . . ?
O2 Ca1 P2 N2 -170.6(5) . . . . ?
Se1 Ca1 P2 N2 22.0(5) . . . . ?
Se2 Ca1 P2 N2 -159.4(4) . . . . ?
P1 Ca1 P2 N2 13.1(4) . . . . ?
O1 Ca1 P2 C21 174.7(5) . . . . ?
O3 Ca1 P2 C21 -25.4(6) . . . . ?
N1 Ca1 P2 C21 77.3(6) . . . . ?
N2 Ca1 P2 C21 62.2(7) . . . . ?
O2 Ca1 P2 C21 -108.4(6) . . . . ?
Se1 Ca1 P2 C21 84.2(6) . . . . ?
Se2 Ca1 P2 C21 -97.2(5) . . . . ?
P1 Ca1 P2 C21 75.4(5) . . . . ?
O1 Ca1 P2 C15 17.1(4) . . . . ?
O3 Ca1 P2 C15 176.9(4) . . . . ?
N1 Ca1 P2 C15 -80.3(4) . . . . ?
N2 Ca1 P2 C15 -95.4(6) . . . . ?
O2 Ca1 P2 C15 94.0(4) . . . . ?
Se1 Ca1 P2 C15 -73.4(4) . . . . ?
Se2 Ca1 P2 C15 105.2(4) . . . . ?
P1 Ca1 P2 C15 -82.3(4) . . . . ?
O1 Ca1 P2 Se2 -88.14(19) . . . . ?
O3 Ca1 P2 Se2 71.7(2) . . . . ?
N1 Ca1 P2 Se2 174.5(2) . . . . ?
N2 Ca1 P2 Se2 159.4(4) . . . . ?
O2 Ca1 P2 Se2 -11.2(2) . . . . ?
Se1 Ca1 P2 Se2 -178.66(18) . . . . ?
P1 Ca1 P2 Se2 172.52(9) . . . . ?
O3 Ca1 O1 C27 161.2(11) . . . . ?
N1 Ca1 O1 C27 1.0(11) . . . . ?
N2 Ca1 O1 C27 -68.4(11) . . . . ?
O2 Ca1 O1 C27 144.1(11) . . . . ?
Se1 Ca1 O1 C27 64.3(11) . . . . ?
Se2 Ca1 O1 C27 -130.3(11) . . . . ?
P1 Ca1 O1 C27 26.9(11) . . . . ?
P2 Ca1 O1 C27 -92.6(11) . . . . ?
O3 Ca1 O1 C30 -20.1(14) . . . . ?
N1 Ca1 O1 C30 179.7(10) . . . . ?
N2 Ca1 O1 C30 110.3(10) . . . . ?
O2 Ca1 O1 C30 -37.2(10) . . . . ?
Se1 Ca1 O1 C30 -117.0(10) . . . . ?
Se2 Ca1 O1 C30 48.4(10) . . . . ?
P1 Ca1 O1 C30 -154.3(9) . . . . ?
P2 Ca1 O1 C30 86.1(10) . . . . ?
O1 Ca1 O3 C38 -61.8(12) . . . . ?
N1 Ca1 O3 C38 98.0(9) . . . . ?
N2 Ca1 O3 C38 167.2(9) . . . . ?
O2 Ca1 O3 C38 -44.8(9) . . . . ?
Se1 Ca1 O3 C38 35.1(9) . . . . ?
Se2 Ca1 O3 C38 -131.0(9) . . . . ?
P1 Ca1 O3 C38 72.7(9) . . . . ?
P2 Ca1 O3 C38 -166.7(9) . . . . ?
O1 Ca1 O3 C35 121.4(10) . . . . ?
N1 Ca1 O3 C35 -78.7(8) . . . . ?
N2 Ca1 O3 C35 -9.5(8) . . . . ?
O2 Ca1 O3 C35 138.5(8) . . . . ?
Se1 Ca1 O3 C35 -141.6(8) . . . . ?
Se2 Ca1 O3 C35 52.3(8) . . . . ?
P1 Ca1 O3 C35 -104.0(8) . . . . ?
P2 Ca1 O3 C35 16.6(8) . . . . ?
C9 C10 C11 C12 -1.6(17) . . . . ?
C8 C7 C6 C5 2.4(19) . . . . ?
C10 C11 C12 C13 0.6(17) . . . . ?
C30 C29 C28 C27 39.4(16) . . . . ?
C7 C6 C5 C4 -2.7(19) . . . . ?
C6 C5 C4 C3 2.0(18) . . . . ?
C30 O1 C27 C28 12.6(16) . . . . ?
Ca1 O1 C27 C28 -168.5(9) . . . . ?
C29 C28 C27 O1 -33.0(17) . . . . ?
C27 O1 C30 C29 12.0(15) . . . . ?
Ca1 O1 C30 C29 -166.9(8) . . . . ?
C28 C29 C30 O1 -32.5(15) . . . . ?
C33 C34 O2 C31 -12(2) . . . . ?
C33 C34 O2 Ca1 168.6(14) . . . . ?
C32 C31 O2 C34 11(2) . . . . ?
C32 C31 O2 Ca1 -170.0(16) . . . . ?
O1 Ca1 O2 C34 -72.5(11) . . . . ?
O3 Ca1 O2 C34 113.6(11) . . . . ?
N1 Ca1 O2 C34 16.1(13) . . . . ?
N2 Ca1 O2 C34 -162.1(11) . . . . ?
Se1 Ca1 O2 C34 20.7(11) . . . . ?
Se2 Ca1 O2 C34 -161.2(11) . . . . ?
P1 Ca1 O2 C34 21.9(12) . . . . ?
P2 Ca1 O2 C34 -154.4(11) . . . . ?
O1 Ca1 O2 C31 108.5(9) . . . . ?
O3 Ca1 O2 C31 -65.5(9) . . . . ?
N1 Ca1 O2 C31 -163.0(9) . . . . ?
N2 Ca1 O2 C31 18.8(12) . . . . ?
Se1 Ca1 O2 C31 -158.4(9) . . . . ?
Se2 Ca1 O2 C31 19.7(9) . . . . ?
P1 Ca1 O2 C31 -157.1(9) . . . . ?
P2 Ca1 O2 C31 26.6(10) . . . . ?
C17 C18 C19 C20 -1.5(18) . . . . ?
C21 C26 C25 C24 0.7(17) . . . . ?
C23 C24 C25 C26 -1.2(18) . . . . ?
C18 C19 C20 C15 0.4(17) . . . . ?
C35 C36 C37 C38 38.9(13) . . . . ?
C9 P1 N1 C1 76.9(9) . . . . ?
C3 P1 N1 C1 -38.6(9) . . . . ?
Se1 P1 N1 C1 -161.0(7) . . . . ?
Ca1 P1 N1 C1 -151.2(10) . . . . ?
C9 P1 N1 Ca1 -131.9(4) . . . . ?
C3 P1 N1 Ca1 112.6(5) . . . . ?
Se1 P1 N1 Ca1 -9.9(5) . . . . ?
O1 Ca1 N1 C1 -112.4(7) . . . . ?
O3 Ca1 N1 C1 74.7(7) . . . . ?
N2 Ca1 N1 C1 -16.1(6) . . . . ?
O2 Ca1 N1 C1 164.9(6) . . . . ?
Se1 Ca1 N1 C1 159.9(7) . . . . ?
Se2 Ca1 N1 C1 -18.6(8) . . . . ?
P1 Ca1 N1 C1 153.0(10) . . . . ?
P2 Ca1 N1 C1 -23.1(6) . . . . ?
O1 Ca1 N1 P1 94.6(5) . . . . ?
O3 Ca1 N1 P1 -78.3(5) . . . . ?
N2 Ca1 N1 P1 -169.1(5) . . . . ?
O2 Ca1 N1 P1 11.9(8) . . . . ?
Se1 Ca1 N1 P1 6.9(3) . . . . ?
Se2 Ca1 N1 P1 -171.6(3) . . . . ?
P2 Ca1 N1 P1 -176.1(4) . . . . ?
C19 C18 C17 C16 1.7(17) . . . . ?
C6 C7 C8 C3 -1.4(19) . . . . ?
C7 C8 C3 C4 0.7(17) . . . . ?
C7 C8 C3 P1 -174.2(9) . . . . ?
C5 C4 C3 C8 -1.0(16) . . . . ?
C5 C4 C3 P1 174.3(9) . . . . ?
N1 P1 C3 C8 99.9(10) . . . . ?
C9 P1 C3 C8 -20.8(10) . . . . ?
Se1 P1 C3 C8 -139.3(8) . . . . ?
Ca1 P1 C3 C8 144.0(8) . . . . ?
N1 P1 C3 C4 -75.1(9) . . . . ?
C9 P1 C3 C4 164.2(8) . . . . ?
Se1 P1 C3 C4 45.6(9) . . . . ?
Ca1 P1 C3 C4 -31.0(9) . . . . ?
C11 C12 C13 C14 -1.3(19) . . . . ?
C9 C14 C13 C12 3.0(19) . . . . ?
O2 C31 C32 C33 -6(3) . . . . ?
C11 C10 C9 C14 3.3(16) . . . . ?
C11 C10 C9 P1 179.0(8) . . . . ?
C13 C14 C9 C10 -3.9(17) . . . . ?
C13 C14 C9 P1 -179.5(9) . . . . ?
N1 P1 C9 C10 1.0(10) . . . . ?
C3 P1 C9 C10 120.8(8) . . . . ?
Se1 P1 C9 C10 -119.9(8) . . . . ?
Ca1 P1 C9 C10 -41.0(10) . . . . ?
N1 P1 C9 C14 176.6(9) . . . . ?
C3 P1 C9 C14 -63.6(10) . . . . ?
Se1 P1 C9 C14 55.7(9) . . . . ?
Ca1 P1 C9 C14 134.7(8) . . . . ?
C38 O3 C35 C36 3.6(13) . . . . ?
Ca1 O3 C35 C36 -179.1(8) . . . . ?
C37 C36 C35 O3 -26.8(13) . . . . ?
C19 C20 C15 C16 0.5(15) . . . . ?
C19 C20 C15 P2 175.2(8) . . . . ?
N2 P2 C15 C20 -103.6(9) . . . . ?
C21 P2 C15 C20 136.2(8) . . . . ?
Se2 P2 C15 C20 18.7(9) . . . . ?
Ca1 P2 C15 C20 -58.1(9) . . . . ?
N2 P2 C15 C16 71.1(9) . . . . ?
C21 P2 C15 C16 -49.0(9) . . . . ?
Se2 P2 C15 C16 -166.5(7) . . . . ?
Ca1 P2 C15 C16 116.7(7) . . . . ?
C1 C2 N2 P2 -174.6(7) . . . . ?
C1 C2 N2 Ca1 38.6(9) . . . . ?
C21 P2 N2 C2 69.5(9) . . . . ?
C15 P2 N2 C2 -44.3(9) . . . . ?
Se2 P2 N2 C2 -168.3(7) . . . . ?
Ca1 P2 N2 C2 -147.9(10) . . . . ?
C21 P2 N2 Ca1 -142.6(4) . . . . ?
C15 P2 N2 Ca1 103.6(5) . . . . ?
Se2 P2 N2 Ca1 -20.4(4) . . . . ?
O1 Ca1 N2 C2 81.3(7) . . . . ?
O3 Ca1 N2 C2 -114.5(6) . . . . ?
N1 Ca1 N2 C2 -13.4(6) . . . . ?
O2 Ca1 N2 C2 165.5(6) . . . . ?
Se1 Ca1 N2 C2 -18.2(8) . . . . ?
Se2 Ca1 N2 C2 164.5(7) . . . . ?
P1 Ca1 N2 C2 -18.1(6) . . . . ?
P2 Ca1 N2 C2 150.4(9) . . . . ?
O1 Ca1 N2 P2 -69.1(4) . . . . ?
O3 Ca1 N2 P2 95.1(4) . . . . ?
N1 Ca1 N2 P2 -163.8(5) . . . . ?
O2 Ca1 N2 P2 15.0(8) . . . . ?
Se1 Ca1 N2 P2 -168.6(2) . . . . ?
Se2 Ca1 N2 P2 14.0(3) . . . . ?
P1 Ca1 N2 P2 -168.5(4) . . . . ?
C25 C26 C21 C22 -0.9(16) . . . . ?
C25 C26 C21 P2 179.1(8) . . . . ?
C23 C22 C21 C26 1.6(16) . . . . ?
C23 C22 C21 P2 -178.4(9) . . . . ?
N2 P2 C21 C26 12.7(10) . . . . ?
C15 P2 C21 C26 132.6(8) . . . . ?
Se2 P2 C21 C26 -108.7(8) . . . . ?
Ca1 P2 C21 C26 -26.8(11) . . . . ?
N2 P2 C21 C22 -167.2(8) . . . . ?
C15 P2 C21 C22 -47.3(9) . . . . ?
Se2 P2 C21 C22 71.4(9) . . . . ?
Ca1 P2 C21 C22 153.3(7) . . . . ?
C35 O3 C38 C37 21.1(12) . . . . ?
Ca1 O3 C38 C37 -156.0(7) . . . . ?
C36 C37 C38 O3 -37.4(12) . . . . ?
C25 C24 C23 C22 1.9(18) . . . . ?
C21 C22 C23 C24 -2.2(18) . . . . ?
O2 C34 C33 C32 9(3) . . . . ?
C31 C32 C33 C34 -1(3) . . . . ?
P1 N1 C1 C2 -169.0(7) . . . . ?
Ca1 N1 C1 C2 40.7(9) . . . . ?
N2 C2 C1 N1 -50.3(10) . . . . ?
C18 C17 C16 C15 -0.8(16) . . . . ?
C20 C15 C16 C17 -0.2(15) . . . . ?
P2 C15 C16 C17 -175.2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        65.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.164
_refine_diff_density_min         -1.222
_refine_diff_density_rms         0.208
_database_code_depnum_ccdc_archive 'CCDC 987285'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H30 B2 N2 P2, 2(C4 H8 O), Ba'
_chemical_formula_sum            'C34 H46 B2 Ba N2 O2 P2'
_chemical_formula_weight         735.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ba Ba -1.0456 8.4617 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2659(9)
_cell_length_b                   14.0750(13)
_cell_length_c                   14.9320(15)
_cell_angle_alpha                111.894(9)
_cell_angle_beta                 91.583(8)
_cell_angle_gamma                101.013(8)
_cell_volume                     1763.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      3.7042
_cell_measurement_theta_max      70.6385

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             752
_exptl_absorpt_coefficient_mu    9.855
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52771
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13627
_diffrn_reflns_av_R_equivalents  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0984
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.71
_diffrn_reflns_theta_max         70.77
_reflns_number_total             6641
_reflns_number_gt                5064
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6641
_refine_ls_number_parameters     412
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0527
_refine_ls_wR_factor_ref         0.1350
_refine_ls_wR_factor_gt          0.1148
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 0.60539(4) 0.41368(3) 0.09508(3) 0.03548(12) Uani 1 1 d . . .
P1 P 0.52801(17) 0.65478(11) 0.26516(11) 0.0307(3) Uani 1 1 d . . .
P2 P 0.71452(19) 0.26206(12) 0.21855(12) 0.0372(4) Uani 1 1 d . . .
O1 O 0.8664(5) 0.5441(4) 0.0984(3) 0.0473(11) Uani 1 1 d . . .
O2 O 0.3393(5) 0.2732(4) 0.0567(3) 0.0502(12) Uani 1 1 d . . .
N1 N 0.5772(5) 0.5538(4) 0.2693(3) 0.0326(11) Uani 1 1 d . . .
N2 N 0.6631(6) 0.3707(4) 0.2487(4) 0.0378(12) Uani 1 1 d . . .
B1 B 0.4583(8) 0.6216(6) 0.1312(5) 0.0332(16) Uani 1 1 d . . .
B2 B 0.7532(10) 0.2182(6) 0.0834(6) 0.0422(18) Uani 1 1 d . . .
C1 C 0.6282(7) 0.5426(5) 0.3580(4) 0.0367(14) Uani 1 1 d . . .
H1A H 0.5739 0.5773 0.4108 0.044 Uiso 1 1 calc R . .
H1B H 0.7325 0.5751 0.3763 0.044 Uiso 1 1 calc R . .
C2 C 0.6031(7) 0.4258(5) 0.3397(4) 0.0371(14) Uani 1 1 d . . .
H2A H 0.6521 0.4169 0.3934 0.044 Uiso 1 1 calc R . .
H2B H 0.4982 0.3966 0.3347 0.044 Uiso 1 1 calc R . .
C3 C 0.3885(7) 0.6954(5) 0.3480(4) 0.0346(14) Uani 1 1 d . . .
C4 C 0.3822(7) 0.8008(5) 0.3987(4) 0.0364(14) Uani 1 1 d . . .
H4 H 0.4532 0.8536 0.3923 0.044 Uiso 1 1 calc R . .
C5 C 0.2724(8) 0.8270(5) 0.4576(5) 0.0451(16) Uani 1 1 d . . .
H5 H 0.2698 0.8971 0.4909 0.054 Uiso 1 1 calc R . .
C6 C 0.1655(7) 0.7486(6) 0.4672(5) 0.0436(16) Uani 1 1 d . . .
H6 H 0.0917 0.7658 0.5074 0.052 Uiso 1 1 calc R . .
C7 C 0.1699(7) 0.6454(5) 0.4167(5) 0.0423(15) Uani 1 1 d . . .
H7 H 0.0972 0.5929 0.4222 0.051 Uiso 1 1 calc R . .
C8 C 0.2798(7) 0.6180(5) 0.3579(5) 0.0394(15) Uani 1 1 d . . .
H8 H 0.2812 0.5476 0.3250 0.047 Uiso 1 1 calc R . .
C9 C 0.6715(7) 0.7758(5) 0.3052(4) 0.0356(14) Uani 1 1 d . . .
C10 C 0.7970(8) 0.7907(5) 0.3641(5) 0.0475(17) Uani 1 1 d . . .
H10 H 0.8096 0.7389 0.3863 0.057 Uiso 1 1 calc R . .
C11 C 0.9051(8) 0.8819(5) 0.3909(5) 0.0515(19) Uani 1 1 d . . .
H11 H 0.9906 0.8896 0.4294 0.062 Uiso 1 1 calc R . .
C12 C 0.8882(8) 0.9614(5) 0.3617(5) 0.0502(18) Uani 1 1 d . . .
H12 H 0.9618 1.0222 0.3798 0.060 Uiso 1 1 calc R . .
C13 C 0.7594(8) 0.9496(5) 0.3047(5) 0.0480(17) Uani 1 1 d . . .
H13 H 0.7450 1.0032 0.2857 0.058 Uiso 1 1 calc R . .
C14 C 0.6531(7) 0.8574(5) 0.2767(5) 0.0405(15) Uani 1 1 d . . .
H14 H 0.5675 0.8493 0.2381 0.049 Uiso 1 1 calc R . .
C15 C 0.5830(7) 0.1605(5) 0.2403(5) 0.0368(14) Uani 1 1 d . . .
C16 C 0.5429(7) 0.1754(5) 0.3336(5) 0.0429(16) Uani 1 1 d . . .
H16 H 0.5887 0.2358 0.3861 0.052 Uiso 1 1 calc R . .
C17 C 0.4346(7) 0.1001(5) 0.3486(5) 0.0465(17) Uani 1 1 d . . .
H17 H 0.4087 0.1109 0.4108 0.056 Uiso 1 1 calc R . .
C18 C 0.3664(8) 0.0101(5) 0.2713(6) 0.054(2) Uani 1 1 d . . .
H18 H 0.2940 -0.0395 0.2814 0.065 Uiso 1 1 calc R . .
C19 C 0.4056(8) -0.0064(6) 0.1789(6) 0.055(2) Uani 1 1 d . . .
H19 H 0.3602 -0.0674 0.1268 0.066 Uiso 1 1 calc R . .
C20 C 0.5128(8) 0.0680(5) 0.1638(5) 0.0464(17) Uani 1 1 d . . .
H20 H 0.5384 0.0560 0.1013 0.056 Uiso 1 1 calc R . .
C21 C 0.8830(7) 0.2709(5) 0.2900(4) 0.0374(15) Uani 1 1 d . . .
C22 C 0.9450(7) 0.1842(5) 0.2741(5) 0.0410(15) Uani 1 1 d . . .
H22 H 0.8936 0.1185 0.2312 0.049 Uiso 1 1 calc R . .
C23 C 1.0814(7) 0.1932(5) 0.3206(5) 0.0450(16) Uani 1 1 d . . .
H23 H 1.1213 0.1343 0.3080 0.054 Uiso 1 1 calc R . .
C24 C 1.1582(7) 0.2901(6) 0.3859(5) 0.0468(17) Uani 1 1 d . . .
H24 H 1.2497 0.2963 0.4173 0.056 Uiso 1 1 calc R . .
C25 C 1.0990(7) 0.3772(5) 0.4043(5) 0.0449(16) Uani 1 1 d . . .
H25 H 1.1499 0.4421 0.4488 0.054 Uiso 1 1 calc R . .
C26 C 0.9620(7) 0.3683(5) 0.3560(5) 0.0409(15) Uani 1 1 d . . .
H26 H 0.9234 0.4277 0.3680 0.049 Uiso 1 1 calc R . .
C27 C 0.9660(8) 0.5776(6) 0.1866(5) 0.0495(18) Uani 1 1 d . . .
H27A H 1.0205 0.5242 0.1832 0.059 Uiso 1 1 calc R . .
H27B H 0.9110 0.5905 0.2427 0.059 Uiso 1 1 calc R . .
C28 C 1.0711(8) 0.6781(6) 0.1936(6) 0.058(2) Uani 1 1 d . . .
H28A H 1.0898 0.7289 0.2601 0.070 Uiso 1 1 calc R . .
H28B H 1.1645 0.6639 0.1703 0.070 Uiso 1 1 calc R . .
C29 C 0.9928(8) 0.7175(6) 0.1305(5) 0.0557(19) Uani 1 1 d . . .
H29A H 1.0624 0.7580 0.1039 0.067 Uiso 1 1 calc R . .
H29B H 0.9265 0.7602 0.1659 0.067 Uiso 1 1 calc R . .
C30 C 0.9078(8) 0.6168(6) 0.0514(5) 0.0479(17) Uani 1 1 d . . .
H30A H 0.8207 0.6286 0.0232 0.058 Uiso 1 1 calc R . .
H30B H 0.9693 0.5898 0.0003 0.058 Uiso 1 1 calc R . .
C31 C 0.2451(10) 0.2524(7) 0.1255(6) 0.075(3) Uani 1 1 d . . .
H31A H 0.1754 0.2981 0.1409 0.090 Uiso 1 1 calc R . .
H31B H 0.3037 0.2642 0.1850 0.090 Uiso 1 1 calc R . .
C32 C 0.1648(10) 0.1403(8) 0.0787(7) 0.084(3) Uani 1 1 d . . .
H32A H 0.2118 0.0966 0.1020 0.101 Uiso 1 1 calc R . .
H32B H 0.0628 0.1326 0.0933 0.101 Uiso 1 1 calc R . .
C33 C 0.1714(10) 0.1107(7) -0.0245(7) 0.074(3) Uani 1 1 d . . .
H33A H 0.0845 0.1204 -0.0547 0.088 Uiso 1 1 calc R . .
H33B H 0.1786 0.0379 -0.0552 0.088 Uiso 1 1 calc R . .
C34 C 0.3085(9) 0.1827(6) -0.0324(5) 0.061(2) Uani 1 1 d . . .
H34A H 0.3909 0.1478 -0.0426 0.073 Uiso 1 1 calc R . .
H34B H 0.2928 0.2030 -0.0866 0.073 Uiso 1 1 calc R . .
H1AA H 0.834(6) 0.286(4) 0.083(4) 0.026(15) Uiso 1 1 d . . .
H1BB H 0.646(7) 0.201(5) 0.039(4) 0.042(18) Uiso 1 1 d . . .
H1CC H 0.792(6) 0.144(5) 0.066(4) 0.040(17) Uiso 1 1 d . . .
H2AA H 0.418(6) 0.695(4) 0.134(4) 0.033(16) Uiso 1 1 d . . .
H2CC H 0.372(6) 0.550(4) 0.109(4) 0.023(14) Uiso 1 1 d . . .
H2BB H 0.551(8) 0.611(5) 0.090(5) 0.06(2) Uiso 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Ba1 N2 2.647(5) . ?
Ba1 N1 2.671(5) . ?
Ba1 O1 2.730(5) . ?
Ba1 O2 2.744(5) . ?
Ba1 B1 3.245(7) 2_665 ?
Ba1 B2 3.251(7) . ?
Ba1 B1 3.332(6) . ?
Ba1 P2 3.5540(16) . ?
Ba1 P1 3.6169(16) . ?
Ba1 H1BB 2.90(6) . ?
Ba1 H2BB 2.95(7) . ?
P1 N1 1.595(5) . ?
P1 C9 1.833(6) . ?
P1 C3 1.836(7) . ?
P1 B1 1.938(7) . ?
P2 N2 1.596(5) . ?
P2 C21 1.824(6) . ?
P2 C15 1.827(7) . ?
P2 B2 1.943(8) . ?
O1 C30 1.444(7) . ?
O1 C27 1.453(7) . ?
O2 C34 1.432(8) . ?
O2 C31 1.441(9) . ?
N1 C1 1.468(7) . ?
N2 C2 1.475(7) . ?
B1 Ba1 3.245(7) 2_665 ?
B1 H2AA 1.16(6) . ?
B1 H2CC 1.10(5) . ?
B1 H2BB 1.07(7) . ?
B2 H1AA 1.10(5) . ?
B2 H1BB 1.12(6) . ?
B2 H1CC 1.11(6) . ?
C1 C2 1.531(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C8 1.390(8) . ?
C3 C4 1.405(8) . ?
C4 C5 1.377(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.374(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.380(9) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.373(8) . ?
C9 C14 1.401(8) . ?
C10 C11 1.383(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.377(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.392(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.384(9) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.396(9) . ?
C15 C16 1.401(9) . ?
C16 C17 1.401(9) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.387(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.391(8) . ?
C21 C26 1.399(9) . ?
C22 C23 1.386(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.384(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.376(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.402(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.523(10) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.492(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.516(10) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.494(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.446(12) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.504(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ba1 N1 62.32(15) . . ?
N2 Ba1 O1 100.59(15) . . ?
N1 Ba1 O1 87.59(15) . . ?
N2 Ba1 O2 88.35(15) . . ?
N1 Ba1 O2 101.03(15) . . ?
O1 Ba1 O2 169.80(14) . . ?
N2 Ba1 B1 159.24(16) . 2_665 ?
N1 Ba1 B1 137.92(15) . 2_665 ?
O1 Ba1 B1 86.89(17) . 2_665 ?
O2 Ba1 B1 83.05(17) . 2_665 ?
N2 Ba1 B2 57.17(18) . . ?
N1 Ba1 B2 118.86(17) . . ?
O1 Ba1 B2 95.03(19) . . ?
O2 Ba1 B2 85.63(19) . . ?
B1 Ba1 B2 103.17(18) 2_665 . ?
N2 Ba1 B1 117.13(16) . . ?
N1 Ba1 B1 55.39(15) . . ?
O1 Ba1 B1 85.12(17) . . ?
O2 Ba1 B1 95.24(17) . . ?
B1 Ba1 B1 82.57(18) 2_665 . ?
B2 Ba1 B1 174.25(18) . . ?
N2 Ba1 P2 24.71(11) . . ?
N1 Ba1 P2 87.03(10) . . ?
O1 Ba1 P2 102.50(10) . . ?
O2 Ba1 P2 83.56(10) . . ?
B1 Ba1 P2 134.82(12) 2_665 . ?
B2 Ba1 P2 32.80(14) . . ?
B1 Ba1 P2 141.60(13) . . ?
N2 Ba1 P1 86.17(11) . . ?
N1 Ba1 P1 23.84(10) . . ?
O1 Ba1 P1 82.23(11) . . ?
O2 Ba1 P1 103.46(11) . . ?
B1 Ba1 P1 114.18(12) 2_665 . ?
B2 Ba1 P1 142.26(14) . . ?
B1 Ba1 P1 32.05(12) . . ?
P2 Ba1 P1 110.87(4) . . ?
N2 Ba1 H1BB 68.7(12) . . ?
N1 Ba1 H1BB 130.2(12) . . ?
O1 Ba1 H1BB 110.0(12) . . ?
O2 Ba1 H1BB 68.5(12) . . ?
B1 Ba1 H1BB 90.6(12) 2_665 . ?
B2 Ba1 H1BB 19.9(12) . . ?
B1 Ba1 H1BB 163.1(12) . . ?
P2 Ba1 H1BB 44.5(12) . . ?
P1 Ba1 H1BB 153.4(12) . . ?
N2 Ba1 H2BB 128.4(13) . . ?
N1 Ba1 H2BB 66.6(13) . . ?
O1 Ba1 H2BB 69.8(14) . . ?
O2 Ba1 H2BB 108.5(13) . . ?
B1 Ba1 H2BB 72.4(13) 2_665 . ?
B2 Ba1 H2BB 164.2(14) . . ?
B1 Ba1 H2BB 18.4(14) . . ?
P2 Ba1 H2BB 152.4(13) . . ?
P1 Ba1 H2BB 43.0(14) . . ?
H1BB Ba1 H2BB 163.0(18) . . ?
N1 P1 C9 116.4(3) . . ?
N1 P1 C3 112.0(3) . . ?
C9 P1 C3 101.4(3) . . ?
N1 P1 B1 107.2(3) . . ?
C9 P1 B1 107.4(3) . . ?
C3 P1 B1 112.4(3) . . ?
N1 P1 Ba1 42.60(18) . . ?
C9 P1 Ba1 119.5(2) . . ?
C3 P1 Ba1 138.0(2) . . ?
B1 P1 Ba1 65.9(2) . . ?
N2 P2 C21 113.4(3) . . ?
N2 P2 C15 113.4(3) . . ?
C21 P2 C15 102.2(3) . . ?
N2 P2 B2 108.1(3) . . ?
C21 P2 B2 107.7(3) . . ?
C15 P2 B2 112.0(3) . . ?
N2 P2 Ba1 43.90(19) . . ?
C21 P2 Ba1 134.6(2) . . ?
C15 P2 Ba1 122.52(19) . . ?
B2 P2 Ba1 65.0(2) . . ?
C30 O1 C27 108.9(5) . . ?
C30 O1 Ba1 132.7(4) . . ?
C27 O1 Ba1 114.1(4) . . ?
C34 O2 C31 108.5(6) . . ?
C34 O2 Ba1 119.4(4) . . ?
C31 O2 Ba1 127.9(4) . . ?
C1 N1 P1 125.3(4) . . ?
C1 N1 Ba1 120.4(3) . . ?
P1 N1 Ba1 113.6(2) . . ?
C2 N2 P2 127.0(4) . . ?
C2 N2 Ba1 118.5(3) . . ?
P2 N2 Ba1 111.4(3) . . ?
P1 B1 Ba1 170.7(4) . 2_665 ?
P1 B1 Ba1 82.1(2) . . ?
Ba1 B1 Ba1 97.43(18) 2_665 . ?
P1 B1 H2AA 103(3) . . ?
Ba1 B1 H2AA 76(3) 2_665 . ?
Ba1 B1 H2AA 171(3) . . ?
P1 B1 H2CC 106(3) . . ?
Ba1 B1 H2CC 82(3) 2_665 . ?
Ba1 B1 H2CC 69(3) . . ?
H2AA B1 H2CC 115(4) . . ?
P1 B1 H2BB 108(4) . . ?
Ba1 B1 H2BB 64(4) 2_665 . ?
Ba1 B1 H2BB 60(4) . . ?
H2AA B1 H2BB 111(5) . . ?
H2CC B1 H2BB 112(5) . . ?
P2 B2 Ba1 82.2(2) . . ?
P2 B2 H1AA 103(3) . . ?
Ba1 B2 H1AA 67(3) . . ?
P2 B2 H1BB 108(3) . . ?
Ba1 B2 H1BB 62(3) . . ?
H1AA B2 H1BB 115(4) . . ?
P2 B2 H1CC 106(3) . . ?
Ba1 B2 H1CC 170(3) . . ?
H1AA B2 H1CC 116(4) . . ?
H1BB B2 H1CC 109(4) . . ?
N1 C1 C2 109.1(5) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
N2 C2 C1 109.2(5) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C8 C3 C4 118.3(6) . . ?
C8 C3 P1 118.4(5) . . ?
C4 C3 P1 123.3(5) . . ?
C5 C4 C3 121.0(6) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 119.9(6) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 119.4(6) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 121.4(6) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C7 C8 C3 120.1(6) . . ?
C7 C8 H8 120.0 . . ?
C3 C8 H8 120.0 . . ?
C10 C9 C14 118.1(6) . . ?
C10 C9 P1 122.2(5) . . ?
C14 C9 P1 119.7(5) . . ?
C9 C10 C11 120.8(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 121.1(6) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C11 C12 C13 119.1(7) . . ?
C11 C12 H12 120.5 . . ?
C13 C12 H12 120.5 . . ?
C14 C13 C12 119.4(7) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C9 121.4(6) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C20 C15 C16 117.7(6) . . ?
C20 C15 P2 121.1(5) . . ?
C16 C15 P2 121.0(5) . . ?
C17 C16 C15 120.7(6) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.1(7) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(7) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.0(7) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.5(7) . . ?
C19 C20 H20 119.3 . . ?
C15 C20 H20 119.3 . . ?
C22 C21 C26 117.8(6) . . ?
C22 C21 P2 121.7(5) . . ?
C26 C21 P2 120.2(5) . . ?
C23 C22 C21 121.7(6) . . ?
C23 C22 H22 119.2 . . ?
C21 C22 H22 119.2 . . ?
C24 C23 C22 119.9(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C25 C24 C23 119.9(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.2(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.6(6) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
O1 C27 C28 106.1(5) . . ?
O1 C27 H27A 110.5 . . ?
C28 C27 H27A 110.5 . . ?
O1 C27 H27B 110.5 . . ?
C28 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
C29 C28 C27 104.6(6) . . ?
C29 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
C29 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C28 C29 C30 102.5(6) . . ?
C28 C29 H29A 111.3 . . ?
C30 C29 H29A 111.3 . . ?
C28 C29 H29B 111.3 . . ?
C30 C29 H29B 111.3 . . ?
H29A C29 H29B 109.2 . . ?
O1 C30 C29 105.6(5) . . ?
O1 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.8 . . ?
O2 C31 C32 106.8(7) . . ?
O2 C31 H31A 110.4 . . ?
C32 C31 H31A 110.4 . . ?
O2 C31 H31B 110.4 . . ?
C32 C31 H31B 110.4 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 106.1(7) . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32B 110.5 . . ?
C31 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C32 C33 C34 104.5(7) . . ?
C32 C33 H33A 110.8 . . ?
C34 C33 H33A 110.8 . . ?
C32 C33 H33B 110.8 . . ?
C34 C33 H33B 110.8 . . ?
H33A C33 H33B 108.9 . . ?
O2 C34 C33 107.3(6) . . ?
O2 C34 H34A 110.3 . . ?
C33 C34 H34A 110.3 . . ?
O2 C34 H34B 110.3 . . ?
C33 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Ba1 P1 N1 -0.5(3) . . . . ?
O1 Ba1 P1 N1 -101.8(3) . . . . ?
O2 Ba1 P1 N1 86.8(3) . . . . ?
B1 Ba1 P1 N1 175.2(3) 2_665 . . . ?
B2 Ba1 P1 N1 -13.6(4) . . . . ?
B1 Ba1 P1 N1 165.0(4) . . . . ?
P2 Ba1 P1 N1 -1.3(3) . . . . ?
N2 Ba1 P1 C9 97.4(2) . . . . ?
N1 Ba1 P1 C9 97.9(4) . . . . ?
O1 Ba1 P1 C9 -3.8(2) . . . . ?
O2 Ba1 P1 C9 -175.2(2) . . . . ?
B1 Ba1 P1 C9 -86.9(3) 2_665 . . . ?
B2 Ba1 P1 C9 84.3(3) . . . . ?
B1 Ba1 P1 C9 -97.1(3) . . . . ?
P2 Ba1 P1 C9 96.6(2) . . . . ?
N2 Ba1 P1 C3 -68.2(3) . . . . ?
N1 Ba1 P1 C3 -67.7(4) . . . . ?
O1 Ba1 P1 C3 -169.4(3) . . . . ?
O2 Ba1 P1 C3 19.2(3) . . . . ?
B1 Ba1 P1 C3 107.5(3) 2_665 . . . ?
B2 Ba1 P1 C3 -81.2(4) . . . . ?
B1 Ba1 P1 C3 97.3(4) . . . . ?
P2 Ba1 P1 C3 -69.0(3) . . . . ?
N2 Ba1 P1 B1 -165.5(3) . . . . ?
N1 Ba1 P1 B1 -165.0(4) . . . . ?
O1 Ba1 P1 B1 93.2(3) . . . . ?
O2 Ba1 P1 B1 -78.2(3) . . . . ?
B1 Ba1 P1 B1 10.2(4) 2_665 . . . ?
B2 Ba1 P1 B1 -178.6(4) . . . . ?
P2 Ba1 P1 B1 -166.3(3) . . . . ?
N1 Ba1 P2 N2 1.3(3) . . . . ?
O1 Ba1 P2 N2 88.2(3) . . . . ?
O2 Ba1 P2 N2 -100.1(3) . . . . ?
B1 Ba1 P2 N2 -173.6(3) 2_665 . . . ?
B2 Ba1 P2 N2 167.9(4) . . . . ?
B1 Ba1 P2 N2 -9.8(4) . . . . ?
P1 Ba1 P2 N2 1.9(3) . . . . ?
N2 Ba1 P2 C21 -77.2(4) . . . . ?
N1 Ba1 P2 C21 -75.9(3) . . . . ?
O1 Ba1 P2 C21 11.0(3) . . . . ?
O2 Ba1 P2 C21 -177.4(3) . . . . ?
B1 Ba1 P2 C21 109.1(3) 2_665 . . . ?
B2 Ba1 P2 C21 90.7(4) . . . . ?
B1 Ba1 P2 C21 -87.0(4) . . . . ?
P1 Ba1 P2 C21 -75.4(3) . . . . ?
N2 Ba1 P2 C15 91.0(4) . . . . ?
N1 Ba1 P2 C15 92.3(3) . . . . ?
O1 Ba1 P2 C15 179.2(3) . . . . ?
O2 Ba1 P2 C15 -9.1(3) . . . . ?
B1 Ba1 P2 C15 -82.6(3) 2_665 . . . ?
B2 Ba1 P2 C15 -101.1(4) . . . . ?
B1 Ba1 P2 C15 81.2(3) . . . . ?
P1 Ba1 P2 C15 92.9(3) . . . . ?
N2 Ba1 P2 B2 -167.9(4) . . . . ?
N1 Ba1 P2 B2 -166.6(3) . . . . ?
O1 Ba1 P2 B2 -79.7(3) . . . . ?
O2 Ba1 P2 B2 91.9(3) . . . . ?
B1 Ba1 P2 B2 18.4(4) 2_665 . . . ?
B1 Ba1 P2 B2 -177.8(4) . . . . ?
P1 Ba1 P2 B2 -166.1(3) . . . . ?
N2 Ba1 O1 C30 -163.9(5) . . . . ?
N1 Ba1 O1 C30 -102.7(5) . . . . ?
O2 Ba1 O1 C30 45.3(11) . . . . ?
B1 Ba1 O1 C30 35.6(5) 2_665 . . . ?
B2 Ba1 O1 C30 138.5(6) . . . . ?
B1 Ba1 O1 C30 -47.2(5) . . . . ?
P2 Ba1 O1 C30 170.9(5) . . . . ?
P1 Ba1 O1 C30 -79.3(5) . . . . ?
N2 Ba1 O1 C27 -10.5(4) . . . . ?
N1 Ba1 O1 C27 50.7(4) . . . . ?
O2 Ba1 O1 C27 -161.3(7) . . . . ?
B1 Ba1 O1 C27 -171.0(4) 2_665 . . . ?
B2 Ba1 O1 C27 -68.1(4) . . . . ?
B1 Ba1 O1 C27 106.2(4) . . . . ?
P2 Ba1 O1 C27 -35.7(4) . . . . ?
P1 Ba1 O1 C27 74.1(4) . . . . ?
N2 Ba1 O2 C34 -118.3(5) . . . . ?
N1 Ba1 O2 C34 -179.7(5) . . . . ?
O1 Ba1 O2 C34 33.0(11) . . . . ?
B1 Ba1 O2 C34 42.8(5) 2_665 . . . ?
B2 Ba1 O2 C34 -61.1(5) . . . . ?
B1 Ba1 O2 C34 124.6(5) . . . . ?
P2 Ba1 O2 C34 -94.0(5) . . . . ?
P1 Ba1 O2 C34 156.0(5) . . . . ?
N2 Ba1 O2 C31 35.6(6) . . . . ?
N1 Ba1 O2 C31 -25.8(7) . . . . ?
O1 Ba1 O2 C31 -173.1(8) . . . . ?
B1 Ba1 O2 C31 -163.4(7) 2_665 . . . ?
B2 Ba1 O2 C31 92.8(7) . . . . ?
B1 Ba1 O2 C31 -81.5(7) . . . . ?
P2 Ba1 O2 C31 59.9(6) . . . . ?
P1 Ba1 O2 C31 -50.1(6) . . . . ?
C9 P1 N1 C1 63.9(6) . . . . ?
C3 P1 N1 C1 -52.1(6) . . . . ?
B1 P1 N1 C1 -175.9(5) . . . . ?
Ba1 P1 N1 C1 169.8(7) . . . . ?
C9 P1 N1 Ba1 -105.9(3) . . . . ?
C3 P1 N1 Ba1 138.1(3) . . . . ?
B1 P1 N1 Ba1 14.3(4) . . . . ?
N2 Ba1 N1 C1 9.1(4) . . . . ?
O1 Ba1 N1 C1 -94.2(4) . . . . ?
O2 Ba1 N1 C1 91.3(4) . . . . ?
B1 Ba1 N1 C1 -176.9(4) 2_665 . . . ?
B2 Ba1 N1 C1 0.2(5) . . . . ?
B1 Ba1 N1 C1 -180.0(5) . . . . ?
P2 Ba1 N1 C1 8.4(4) . . . . ?
P1 Ba1 N1 C1 -170.3(6) . . . . ?
N2 Ba1 N1 P1 179.4(3) . . . . ?
O1 Ba1 N1 P1 76.1(3) . . . . ?
O2 Ba1 N1 P1 -98.4(3) . . . . ?
B1 Ba1 N1 P1 -6.6(4) 2_665 . . . ?
B2 Ba1 N1 P1 170.5(3) . . . . ?
B1 Ba1 N1 P1 -9.6(2) . . . . ?
P2 Ba1 N1 P1 178.8(3) . . . . ?
C21 P2 N2 C2 -69.6(6) . . . . ?
C15 P2 N2 C2 46.3(6) . . . . ?
B2 P2 N2 C2 171.1(5) . . . . ?
Ba1 P2 N2 C2 159.6(7) . . . . ?
C21 P2 N2 Ba1 130.8(3) . . . . ?
C15 P2 N2 Ba1 -113.2(3) . . . . ?
B2 P2 N2 Ba1 11.5(4) . . . . ?
N1 Ba1 N2 C2 20.0(4) . . . . ?
O1 Ba1 N2 C2 101.6(4) . . . . ?
O2 Ba1 N2 C2 -83.4(4) . . . . ?
B1 Ba1 N2 C2 -148.7(5) 2_665 . . . ?
B2 Ba1 N2 C2 -169.3(5) . . . . ?
B1 Ba1 N2 C2 11.7(5) . . . . ?
P2 Ba1 N2 C2 -161.5(6) . . . . ?
P1 Ba1 N2 C2 20.2(4) . . . . ?
N1 Ba1 N2 P2 -178.5(3) . . . . ?
O1 Ba1 N2 P2 -96.9(3) . . . . ?
O2 Ba1 N2 P2 78.1(3) . . . . ?
B1 Ba1 N2 P2 12.8(7) 2_665 . . . ?
B2 Ba1 N2 P2 -7.7(3) . . . . ?
B1 Ba1 N2 P2 173.2(3) . . . . ?
P1 Ba1 N2 P2 -178.3(3) . . . . ?
N1 P1 B1 Ba1 -98.2(19) . . . 2_665 ?
C9 P1 B1 Ba1 28(2) . . . 2_665 ?
C3 P1 B1 Ba1 138.3(19) . . . 2_665 ?
Ba1 P1 B1 Ba1 -87.6(19) . . . 2_665 ?
N1 P1 B1 Ba1 -10.6(3) . . . . ?
C9 P1 B1 Ba1 115.2(2) . . . . ?
C3 P1 B1 Ba1 -134.1(2) . . . . ?
N2 Ba1 B1 P1 16.3(3) . . . . ?
N1 Ba1 B1 P1 7.30(19) . . . . ?
O1 Ba1 B1 P1 -83.1(2) . . . . ?
O2 Ba1 B1 P1 107.1(2) . . . . ?
B1 Ba1 B1 P1 -170.6(4) 2_665 . . . ?
B2 Ba1 B1 P1 9(2) . . . . ?
P2 Ba1 B1 P1 20.9(4) . . . . ?
N2 Ba1 B1 Ba1 -173.10(16) . . . 2_665 ?
N1 Ba1 B1 Ba1 177.9(3) . . . 2_665 ?
O1 Ba1 B1 Ba1 87.49(19) . . . 2_665 ?
O2 Ba1 B1 Ba1 -82.27(19) . . . 2_665 ?
B1 Ba1 B1 Ba1 0.0 2_665 . . 2_665 ?
B2 Ba1 B1 Ba1 179(2) . . . 2_665 ?
P2 Ba1 B1 Ba1 -168.51(6) . . . 2_665 ?
P1 Ba1 B1 Ba1 170.6(4) . . . 2_665 ?
N2 P2 B2 Ba1 -8.8(3) . . . . ?
C21 P2 B2 Ba1 -131.6(2) . . . . ?
C15 P2 B2 Ba1 116.8(2) . . . . ?
N2 Ba1 B2 P2 6.0(2) . . . . ?
N1 Ba1 B2 P2 15.3(4) . . . . ?
O1 Ba1 B2 P2 105.3(3) . . . . ?
O2 Ba1 B2 P2 -84.9(3) . . . . ?
B1 Ba1 B2 P2 -166.7(3) 2_665 . . . ?
B1 Ba1 B2 P2 14(2) . . . . ?
P1 Ba1 B2 P2 21.5(5) . . . . ?
P1 N1 C1 C2 156.5(5) . . . . ?
Ba1 N1 C1 C2 -34.3(6) . . . . ?
P2 N2 C2 C1 156.7(4) . . . . ?
Ba1 N2 C2 C1 -44.9(6) . . . . ?
N1 C1 C2 N2 49.3(7) . . . . ?
N1 P1 C3 C8 -38.3(6) . . . . ?
C9 P1 C3 C8 -163.1(5) . . . . ?
B1 P1 C3 C8 82.5(5) . . . . ?
Ba1 P1 C3 C8 4.1(6) . . . . ?
N1 P1 C3 C4 144.6(5) . . . . ?
C9 P1 C3 C4 19.8(5) . . . . ?
B1 P1 C3 C4 -94.7(5) . . . . ?
Ba1 P1 C3 C4 -173.0(4) . . . . ?
C8 C3 C4 C5 0.8(9) . . . . ?
P1 C3 C4 C5 177.9(5) . . . . ?
C3 C4 C5 C6 -0.3(10) . . . . ?
C4 C5 C6 C7 -0.7(10) . . . . ?
C5 C6 C7 C8 1.2(10) . . . . ?
C6 C7 C8 C3 -0.7(10) . . . . ?
C4 C3 C8 C7 -0.3(9) . . . . ?
P1 C3 C8 C7 -177.6(5) . . . . ?
N1 P1 C9 C10 -20.8(7) . . . . ?
C3 P1 C9 C10 101.0(6) . . . . ?
B1 P1 C9 C10 -140.9(6) . . . . ?
Ba1 P1 C9 C10 -69.2(6) . . . . ?
N1 P1 C9 C14 160.2(5) . . . . ?
C3 P1 C9 C14 -78.0(6) . . . . ?
B1 P1 C9 C14 40.1(6) . . . . ?
Ba1 P1 C9 C14 111.8(5) . . . . ?
C14 C9 C10 C11 -2.8(11) . . . . ?
P1 C9 C10 C11 178.2(6) . . . . ?
C9 C10 C11 C12 1.8(12) . . . . ?
C10 C11 C12 C13 0.4(12) . . . . ?
C11 C12 C13 C14 -1.6(11) . . . . ?
C12 C13 C14 C9 0.6(11) . . . . ?
C10 C9 C14 C13 1.5(10) . . . . ?
P1 C9 C14 C13 -179.4(5) . . . . ?
N2 P2 C15 C20 117.3(5) . . . . ?
C21 P2 C15 C20 -120.3(5) . . . . ?
B2 P2 C15 C20 -5.3(6) . . . . ?
Ba1 P2 C15 C20 68.2(6) . . . . ?
N2 P2 C15 C16 -59.0(6) . . . . ?
C21 P2 C15 C16 63.3(6) . . . . ?
B2 P2 C15 C16 178.3(5) . . . . ?
Ba1 P2 C15 C16 -108.1(5) . . . . ?
C20 C15 C16 C17 -0.8(9) . . . . ?
P2 C15 C16 C17 175.7(5) . . . . ?
C15 C16 C17 C18 0.2(10) . . . . ?
C16 C17 C18 C19 0.5(10) . . . . ?
C17 C18 C19 C20 -0.6(11) . . . . ?
C18 C19 C20 C15 -0.1(11) . . . . ?
C16 C15 C20 C19 0.7(10) . . . . ?
P2 C15 C20 C19 -175.7(5) . . . . ?
N2 P2 C21 C22 -179.9(5) . . . . ?
C15 P2 C21 C22 57.7(6) . . . . ?
B2 P2 C21 C22 -60.4(6) . . . . ?
Ba1 P2 C21 C22 -132.4(5) . . . . ?
N2 P2 C21 C26 -6.5(7) . . . . ?
C15 P2 C21 C26 -128.9(6) . . . . ?
B2 P2 C21 C26 113.0(6) . . . . ?
Ba1 P2 C21 C26 40.9(7) . . . . ?
C26 C21 C22 C23 -0.9(10) . . . . ?
P2 C21 C22 C23 172.6(5) . . . . ?
C21 C22 C23 C24 1.0(11) . . . . ?
C22 C23 C24 C25 -0.1(11) . . . . ?
C23 C24 C25 C26 -0.9(11) . . . . ?
C22 C21 C26 C25 -0.2(10) . . . . ?
P2 C21 C26 C25 -173.8(5) . . . . ?
C24 C25 C26 C21 1.0(11) . . . . ?
C30 O1 C27 C28 1.4(7) . . . . ?
Ba1 O1 C27 C28 -158.3(4) . . . . ?
O1 C27 C28 C29 20.3(8) . . . . ?
C27 C28 C29 C30 -32.8(8) . . . . ?
C27 O1 C30 C29 -22.3(7) . . . . ?
Ba1 O1 C30 C29 132.1(5) . . . . ?
C28 C29 C30 O1 34.2(8) . . . . ?
C34 O2 C31 C32 5.9(10) . . . . ?
Ba1 O2 C31 C32 -150.3(6) . . . . ?
O2 C31 C32 C33 -20.4(11) . . . . ?
C31 C32 C33 C34 26.1(11) . . . . ?
C31 O2 C34 C33 10.4(9) . . . . ?
Ba1 O2 C34 C33 168.9(5) . . . . ?
C32 C33 C34 O2 -22.9(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        70.77
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         1.068
_refine_diff_density_min         -1.276
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 987286'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 N2 O3 P2 Se2 Sr'
_chemical_formula_sum            'C38 H48 N2 O3 P2 Se2 Sr'
_chemical_formula_weight         888.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sr Sr -0.3528 1.8200 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1 '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8678(11)
_cell_length_b                   13.4550(14)
_cell_length_c                   17.0933(17)
_cell_angle_alpha                106.687(9)
_cell_angle_beta                 101.184(9)
_cell_angle_gamma                106.567(10)
_cell_volume                     1987.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4314
_cell_measurement_theta_min      3.6790
_cell_measurement_theta_max      70.6701

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             900
_exptl_absorpt_coefficient_mu    5.028
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58604
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14710
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_sigmaI/netI    0.0771
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         70.77
_reflns_number_total             7443
_reflns_number_gt                5711
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0389P)²+2.7614P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7443
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1584
_refine_ls_wR_factor_gt          0.1486
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.03116(6) 0.38619(5) 0.69919(3) 0.03833(16) Uani 1 1 d . . .
Se1 Se 0.10168(8) 0.63856(6) 0.69703(5) 0.0519(2) Uani 1 1 d . . .
Se2 Se -0.09749(8) 0.12216(6) 0.68376(5) 0.04569(19) Uani 1 1 d . . .
P1 P 0.29055(17) 0.65298(13) 0.79338(10) 0.0393(4) Uani 1 1 d . . .
P2 P 0.13096(17) 0.18800(13) 0.76115(10) 0.0377(3) Uani 1 1 d . . .
O1 O -0.2078(6) 0.3535(4) 0.5871(3) 0.0658(15) Uani 1 1 d . . .
O2 O 0.1021(6) 0.3186(4) 0.5646(3) 0.0616(13) Uani 1 1 d . . .
O3 O -0.1318(5) 0.4135(4) 0.7953(3) 0.0559(12) Uani 1 1 d . . .
N1 N 0.2796(6) 0.5320(4) 0.7917(3) 0.0399(12) Uani 1 1 d . . .
N2 N 0.1885(5) 0.3201(4) 0.7938(3) 0.0373(11) Uani 1 1 d . . .
C1 C 0.3578(7) 0.5130(5) 0.8649(4) 0.0397(14) Uani 1 1 d . . .
H1A H 0.3145 0.5295 0.9111 0.048 Uiso 1 1 calc R . .
H1B H 0.4614 0.5613 0.8855 0.048 Uiso 1 1 calc R . .
C2 C 0.3444(6) 0.3915(5) 0.8359(4) 0.0402(14) Uani 1 1 d . . .
H2A H 0.4016 0.3783 0.7964 0.048 Uiso 1 1 calc R . .
H2B H 0.3834 0.3743 0.8849 0.048 Uiso 1 1 calc R . .
C3 C 0.4600(7) 0.7268(5) 0.7744(4) 0.0434(14) Uani 1 1 d . . .
C4 C 0.5619(8) 0.6757(6) 0.7641(4) 0.0516(17) Uani 1 1 d . . .
H4 H 0.5433 0.6051 0.7665 0.062 Uiso 1 1 calc R . .
C5 C 0.6937(9) 0.7307(7) 0.7499(5) 0.061(2) Uani 1 1 d . . .
H5 H 0.7635 0.6973 0.7440 0.074 Uiso 1 1 calc R . .
C6 C 0.7188(9) 0.8342(7) 0.7447(5) 0.064(2) Uani 1 1 d . . .
H6 H 0.8060 0.8707 0.7353 0.077 Uiso 1 1 calc R . .
C7 C 0.6170(9) 0.8838(6) 0.7531(5) 0.064(2) Uani 1 1 d . . .
H7 H 0.6348 0.9533 0.7487 0.076 Uiso 1 1 calc R . .
C8 C 0.4878(9) 0.8320(6) 0.7683(5) 0.0575(19) Uani 1 1 d . . .
H8 H 0.4194 0.8667 0.7744 0.069 Uiso 1 1 calc R . .
C9 C 0.2992(7) 0.7424(5) 0.8985(4) 0.0410(14) Uani 1 1 d . . .
C10 C 0.4294(8) 0.8206(6) 0.9579(4) 0.0523(17) Uani 1 1 d . . .
H10 H 0.5170 0.8336 0.9432 0.063 Uiso 1 1 calc R . .
C11 C 0.4312(9) 0.8800(6) 1.0395(5) 0.064(2) Uani 1 1 d . . .
H11 H 0.5198 0.9325 1.0790 0.077 Uiso 1 1 calc R . .
C12 C 0.3028(10) 0.8617(6) 1.0619(5) 0.062(2) Uani 1 1 d . . .
H12 H 0.3041 0.9021 1.1165 0.074 Uiso 1 1 calc R . .
C13 C 0.1722(9) 0.7837(7) 1.0037(5) 0.063(2) Uani 1 1 d . . .
H13 H 0.0851 0.7707 1.0190 0.076 Uiso 1 1 calc R . .
C14 C 0.1700(8) 0.7242(6) 0.9221(5) 0.0528(17) Uani 1 1 d . . .
H14 H 0.0811 0.6717 0.8829 0.063 Uiso 1 1 calc R . .
C15 C 0.2452(7) 0.1311(5) 0.7018(4) 0.0416(14) Uani 1 1 d . . .
C16 C 0.1988(8) 0.0812(6) 0.6137(5) 0.0560(18) Uani 1 1 d . . .
H16 H 0.1040 0.0706 0.5827 0.067 Uiso 1 1 calc R . .
C17 C 0.2935(9) 0.0466(6) 0.5713(5) 0.065(2) Uani 1 1 d . . .
H17 H 0.2617 0.0134 0.5119 0.078 Uiso 1 1 calc R . .
C18 C 0.4333(10) 0.0610(6) 0.6160(6) 0.065(2) Uani 1 1 d . . .
H18 H 0.4950 0.0359 0.5872 0.078 Uiso 1 1 calc R . .
C19 C 0.4823(9) 0.1131(6) 0.7046(5) 0.062(2) Uani 1 1 d . . .
H19 H 0.5782 0.1252 0.7350 0.075 Uiso 1 1 calc R . .
C20 C 0.3890(8) 0.1469(6) 0.7474(5) 0.0519(17) Uani 1 1 d . . .
H20 H 0.4215 0.1803 0.8068 0.062 Uiso 1 1 calc R . .
C21 C 0.1478(7) 0.1366(5) 0.8487(4) 0.0421(14) Uani 1 1 d . . .
C22 C 0.1719(7) 0.2075(6) 0.9309(4) 0.0500(16) Uani 1 1 d . . .
H22 H 0.1817 0.2813 0.9409 0.060 Uiso 1 1 calc R . .
C23 C 0.1817(8) 0.1699(7) 0.9993(5) 0.0587(19) Uani 1 1 d . . .
H23 H 0.1980 0.2183 1.0543 0.070 Uiso 1 1 calc R . .
C24 C 0.1673(8) 0.0610(7) 0.9849(5) 0.064(2) Uani 1 1 d . . .
H24 H 0.1736 0.0357 1.0302 0.076 Uiso 1 1 calc R . .
C25 C 0.1435(8) -0.0112(7) 0.9029(6) 0.064(2) Uani 1 1 d . . .
H25 H 0.1340 -0.0848 0.8935 0.077 Uiso 1 1 calc R . .
C26 C 0.1338(8) 0.0253(6) 0.8354(5) 0.0537(17) Uani 1 1 d . . .
H26 H 0.1178 -0.0237 0.7806 0.064 Uiso 1 1 calc R . .
C27 C -0.2345(11) 0.4181(8) 0.5364(6) 0.093(3) Uani 1 1 d . . .
H27A H -0.1506 0.4414 0.5156 0.112 Uiso 1 1 calc R . .
H27B H -0.2462 0.4843 0.5711 0.112 Uiso 1 1 calc R . .
C28 C -0.3659(11) 0.3530(9) 0.4654(7) 0.099(3) Uani 1 1 d . . .
H28A H -0.3469 0.3536 0.4119 0.119 Uiso 1 1 calc R . .
H28B H -0.4449 0.3812 0.4718 0.119 Uiso 1 1 calc R . .
C29 C -0.4065(11) 0.2365(8) 0.4677(7) 0.103(4) Uani 1 1 d . . .
H29A H -0.5132 0.1993 0.4508 0.123 Uiso 1 1 calc R . .
H29B H -0.3663 0.1920 0.4302 0.123 Uiso 1 1 calc R . .
C30 C -0.3382(9) 0.2558(7) 0.5582(6) 0.079(3) Uani 1 1 d . . .
H30A H -0.4052 0.2674 0.5915 0.095 Uiso 1 1 calc R . .
H30B H -0.3128 0.1928 0.5630 0.095 Uiso 1 1 calc R . .
C31 C -0.0002(10) 0.2347(8) 0.4852(5) 0.077(3) Uani 1 1 d . . .
H31A H -0.0678 0.2639 0.4586 0.093 Uiso 1 1 calc R . .
H31B H -0.0577 0.1706 0.4954 0.093 Uiso 1 1 calc R . .
C32 C 0.0904(11) 0.2024(8) 0.4288(6) 0.076(3) Uani 1 1 d . . .
H32A H 0.1042 0.1342 0.4301 0.092 Uiso 1 1 calc R . .
H32B H 0.0438 0.1920 0.3701 0.092 Uiso 1 1 calc R . .
C33 C 0.2303(13) 0.2957(10) 0.4652(7) 0.127(5) Uani 1 1 d . . .
H33A H 0.2293 0.3495 0.4378 0.153 Uiso 1 1 calc R . .
H33B H 0.3112 0.2705 0.4572 0.153 Uiso 1 1 calc R . .
C34 C 0.2487(10) 0.3473(8) 0.5593(6) 0.084(3) Uani 1 1 d . . .
H34A H 0.3057 0.3171 0.5925 0.101 Uiso 1 1 calc R . .
H34B H 0.2982 0.4275 0.5801 0.101 Uiso 1 1 calc R . .
C35 C -0.2283(9) 0.4749(7) 0.7957(5) 0.066(2) Uani 1 1 d . . .
H35A H -0.3267 0.4281 0.7570 0.080 Uiso 1 1 calc R . .
H35B H -0.1900 0.5381 0.7792 0.080 Uiso 1 1 calc R . .
C36 C -0.2312(9) 0.5131(7) 0.8878(6) 0.070(2) Uani 1 1 d . . .
H36A H -0.1460 0.5798 0.9236 0.085 Uiso 1 1 calc R . .
H36B H -0.3212 0.5272 0.8917 0.085 Uiso 1 1 calc R . .
C37 C -0.2257(11) 0.4152(8) 0.9122(6) 0.081(3) Uani 1 1 d . . .
H37A H -0.3237 0.3583 0.8937 0.097 Uiso 1 1 calc R . .
H37B H -0.1841 0.4377 0.9736 0.097 Uiso 1 1 calc R . .
C38 C -0.1253(11) 0.3738(8) 0.8647(5) 0.075(2) Uani 1 1 d . . .
H38A H -0.0245 0.4031 0.9023 0.090 Uiso 1 1 calc R . .
H38B H -0.1600 0.2931 0.8433 0.090 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Sr1 N1 2.517(5) . ?
Sr1 O2 2.529(5) . ?
Sr1 O3 2.537(5) . ?
Sr1 N2 2.540(5) . ?
Sr1 O1 2.568(5) . ?
Sr1 Se1 3.2788(10) . ?
Sr1 Se2 3.3259(10) . ?
Sr1 P1 3.4456(18) . ?
Sr1 P2 3.4521(16) . ?
Se1 P1 2.1548(17) . ?
Se2 P2 2.1559(17) . ?
P1 N1 1.592(5) . ?
P1 C9 1.823(7) . ?
P1 C3 1.826(7) . ?
P2 N2 1.589(5) . ?
P2 C21 1.819(6) . ?
P2 C15 1.837(6) . ?
O1 C30 1.430(9) . ?
O1 C27 1.433(9) . ?
O2 C34 1.415(9) . ?
O2 C31 1.440(9) . ?
O3 C35 1.427(8) . ?
O3 C38 1.432(9) . ?
N1 C1 1.465(7) . ?
N2 C2 1.463(7) . ?
C1 C2 1.524(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.381(9) . ?
C3 C8 1.402(9) . ?
C4 C5 1.406(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.375(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.363(11) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(10) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.378(9) . ?
C9 C14 1.389(9) . ?
C10 C11 1.388(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.371(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.373(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(10) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.380(9) . ?
C15 C20 1.404(9) . ?
C16 C17 1.391(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.371(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.384(9) . ?
C21 C26 1.409(9) . ?
C22 C23 1.398(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.376(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.433(11) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.517(13) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.477(12) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.494(11) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.449(13) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.509(13) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.517(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.504(11) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C38 1.523(11) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sr1 O2 97.91(17) . . ?
N1 Sr1 O3 102.30(17) . . ?
O2 Sr1 O3 159.22(17) . . ?
N1 Sr1 N2 65.80(15) . . ?
O2 Sr1 N2 98.40(17) . . ?
O3 Sr1 N2 94.26(15) . . ?
N1 Sr1 O1 142.60(16) . . ?
O2 Sr1 O1 80.67(18) . . ?
O3 Sr1 O1 80.37(17) . . ?
N2 Sr1 O1 151.60(17) . . ?
N1 Sr1 Se1 62.35(11) . . ?
O2 Sr1 Se1 93.19(12) . . ?
O3 Sr1 Se1 91.92(11) . . ?
N2 Sr1 Se1 127.91(11) . . ?
O1 Sr1 Se1 80.35(12) . . ?
N1 Sr1 Se2 126.93(11) . . ?
O2 Sr1 Se2 87.41(12) . . ?
O3 Sr1 Se2 84.34(11) . . ?
N2 Sr1 Se2 61.20(11) . . ?
O1 Sr1 Se2 90.45(12) . . ?
Se1 Sr1 Se2 170.54(3) . . ?
N1 Sr1 P1 25.36(11) . . ?
O2 Sr1 P1 100.00(12) . . ?
O3 Sr1 P1 96.25(13) . . ?
N2 Sr1 P1 90.64(11) . . ?
O1 Sr1 P1 117.59(12) . . ?
Se1 Sr1 P1 37.28(3) . . ?
Se2 Sr1 P1 151.73(3) . . ?
N1 Sr1 P2 90.13(11) . . ?
O2 Sr1 P2 88.21(13) . . ?
O3 Sr1 P2 96.47(11) . . ?
N2 Sr1 P2 25.40(11) . . ?
O1 Sr1 P2 126.96(12) . . ?
Se1 Sr1 P2 152.39(3) . . ?
Se2 Sr1 P2 37.03(3) . . ?
P1 Sr1 P2 115.39(4) . . ?
P1 Se1 Sr1 75.57(5) . . ?
P2 Se2 Sr1 74.67(5) . . ?
N1 P1 C9 111.3(3) . . ?
N1 P1 C3 112.7(3) . . ?
C9 P1 C3 104.3(3) . . ?
N1 P1 Se1 109.13(19) . . ?
C9 P1 Se1 110.3(2) . . ?
C3 P1 Se1 109.1(2) . . ?
N1 P1 Sr1 42.62(18) . . ?
C9 P1 Sr1 120.0(2) . . ?
C3 P1 Sr1 134.4(2) . . ?
Se1 P1 Sr1 67.16(5) . . ?
N2 P2 C21 112.6(3) . . ?
N2 P2 C15 112.2(3) . . ?
C21 P2 C15 102.2(3) . . ?
N2 P2 Se2 108.72(19) . . ?
C21 P2 Se2 109.8(2) . . ?
C15 P2 Se2 111.2(2) . . ?
N2 P2 Sr1 43.27(18) . . ?
C21 P2 Sr1 142.0(2) . . ?
C15 P2 Sr1 113.9(2) . . ?
Se2 P2 Sr1 68.30(4) . . ?
C30 O1 C27 107.1(6) . . ?
C30 O1 Sr1 123.4(4) . . ?
C27 O1 Sr1 129.2(5) . . ?
C34 O2 C31 110.5(6) . . ?
C34 O2 Sr1 125.1(5) . . ?
C31 O2 Sr1 124.1(5) . . ?
C35 O3 C38 110.5(6) . . ?
C35 O3 Sr1 128.2(4) . . ?
C38 O3 Sr1 121.0(4) . . ?
C1 N1 P1 122.7(4) . . ?
C1 N1 Sr1 117.4(4) . . ?
P1 N1 Sr1 112.0(2) . . ?
C2 N2 P2 123.4(4) . . ?
C2 N2 Sr1 117.3(3) . . ?
P2 N2 Sr1 111.3(2) . . ?
N1 C1 C2 108.4(5) . . ?
N1 C1 H1A 110.0 . . ?
C2 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
C2 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 109.3(5) . . ?
N2 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
N2 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C4 C3 C8 119.3(7) . . ?
C4 C3 P1 118.6(5) . . ?
C8 C3 P1 122.1(5) . . ?
C3 C4 C5 119.9(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.6(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.6(7) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.8(8) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 119.8(7) . . ?
C7 C8 H8 120.1 . . ?
C3 C8 H8 120.1 . . ?
C10 C9 C14 118.5(6) . . ?
C10 C9 P1 123.2(5) . . ?
C14 C9 P1 118.1(5) . . ?
C9 C10 C11 120.7(7) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 119.8(7) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C14 120.1(8) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 C9 120.6(7) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 119.0(6) . . ?
C16 C15 P2 122.3(5) . . ?
C20 C15 P2 118.5(5) . . ?
C15 C16 C17 120.1(7) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.7(7) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.1(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.3(7) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 118.4(6) . . ?
C22 C21 P2 119.5(5) . . ?
C26 C21 P2 122.1(5) . . ?
C21 C22 C23 120.9(7) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.1(7) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 120.4(7) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
O1 C27 C28 109.7(8) . . ?
O1 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
O1 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C27 C28 C29 104.5(8) . . ?
C27 C28 H28A 110.8 . . ?
C29 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C29 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 103.5(8) . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.0 . . ?
O1 C30 C29 105.2(8) . . ?
O1 C30 H30A 110.7 . . ?
C29 C30 H30A 110.7 . . ?
O1 C30 H30B 110.7 . . ?
C29 C30 H30B 110.7 . . ?
H30A C30 H30B 108.8 . . ?
O2 C31 C32 106.9(7) . . ?
O2 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O2 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.6 . . ?
C33 C32 C31 103.8(8) . . ?
C33 C32 H32A 111.0 . . ?
C31 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C31 C32 H32B 111.0 . . ?
H32A C32 H32B 109.0 . . ?
C32 C33 C34 106.7(8) . . ?
C32 C33 H33A 110.4 . . ?
C34 C33 H33A 110.4 . . ?
C32 C33 H33B 110.4 . . ?
C34 C33 H33B 110.4 . . ?
H33A C33 H33B 108.6 . . ?
O2 C34 C33 104.3(8) . . ?
O2 C34 H34A 110.9 . . ?
C33 C34 H34A 110.9 . . ?
O2 C34 H34B 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
O3 C35 C36 104.0(6) . . ?
O3 C35 H35A 110.9 . . ?
C36 C35 H35A 110.9 . . ?
O3 C35 H35B 110.9 . . ?
C36 C35 H35B 110.9 . . ?
H35A C35 H35B 109.0 . . ?
C37 C36 C35 102.1(7) . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36B 111.3 . . ?
C35 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
C36 C37 C38 103.0(7) . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37B 111.2 . . ?
C38 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
O3 C38 C37 105.8(6) . . ?
O3 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Sr1 Se1 P1 -5.10(14) . . . . ?
O2 Sr1 Se1 P1 -102.35(13) . . . . ?
O3 Sr1 Se1 P1 97.79(12) . . . . ?
N2 Sr1 Se1 P1 0.88(16) . . . . ?
O1 Sr1 Se1 P1 177.68(14) . . . . ?
Se2 Sr1 Se1 P1 164.27(17) . . . . ?
P2 Sr1 Se1 P1 -10.12(9) . . . . ?
N1 Sr1 Se2 P2 -7.48(16) . . . . ?
O2 Sr1 Se2 P2 90.46(13) . . . . ?
O3 Sr1 Se2 P2 -108.63(12) . . . . ?
N2 Sr1 Se2 P2 -10.60(14) . . . . ?
O1 Sr1 Se2 P2 171.09(14) . . . . ?
Se1 Sr1 Se2 P2 -175.69(17) . . . . ?
P1 Sr1 Se2 P2 -15.97(9) . . . . ?
Sr1 Se1 P1 N1 7.6(2) . . . . ?
Sr1 Se1 P1 C9 -115.0(2) . . . . ?
Sr1 Se1 P1 C3 131.1(2) . . . . ?
O2 Sr1 P1 N1 -87.4(3) . . . . ?
O3 Sr1 P1 N1 105.6(3) . . . . ?
N2 Sr1 P1 N1 11.3(3) . . . . ?
O1 Sr1 P1 N1 -172.0(3) . . . . ?
Se1 Sr1 P1 N1 -169.4(3) . . . . ?
Se2 Sr1 P1 N1 16.0(3) . . . . ?
P2 Sr1 P1 N1 5.4(3) . . . . ?
N1 Sr1 P1 C9 -89.6(4) . . . . ?
O2 Sr1 P1 C9 -176.9(2) . . . . ?
O3 Sr1 P1 C9 16.1(2) . . . . ?
N2 Sr1 P1 C9 -78.3(2) . . . . ?
O1 Sr1 P1 C9 98.5(3) . . . . ?
Se1 Sr1 P1 C9 101.0(2) . . . . ?
Se2 Sr1 P1 C9 -73.6(2) . . . . ?
P2 Sr1 P1 C9 -84.1(2) . . . . ?
N1 Sr1 P1 C3 74.6(4) . . . . ?
O2 Sr1 P1 C3 -12.8(3) . . . . ?
O3 Sr1 P1 C3 -179.8(3) . . . . ?
N2 Sr1 P1 C3 85.9(3) . . . . ?
O1 Sr1 P1 C3 -97.4(3) . . . . ?
Se1 Sr1 P1 C3 -94.8(3) . . . . ?
Se2 Sr1 P1 C3 90.6(3) . . . . ?
P2 Sr1 P1 C3 80.0(3) . . . . ?
N1 Sr1 P1 Se1 169.4(3) . . . . ?
O2 Sr1 P1 Se1 82.05(13) . . . . ?
O3 Sr1 P1 Se1 -84.95(11) . . . . ?
N2 Sr1 P1 Se1 -179.30(12) . . . . ?
O1 Sr1 P1 Se1 -2.58(16) . . . . ?
Se2 Sr1 P1 Se1 -174.60(6) . . . . ?
P2 Sr1 P1 Se1 174.83(5) . . . . ?
Sr1 Se2 P2 N2 15.8(2) . . . . ?
Sr1 Se2 P2 C21 139.3(2) . . . . ?
Sr1 Se2 P2 C15 -108.3(2) . . . . ?
N1 Sr1 P2 N2 16.1(3) . . . . ?
O2 Sr1 P2 N2 114.0(3) . . . . ?
O3 Sr1 P2 N2 -86.3(3) . . . . ?
O1 Sr1 P2 N2 -169.1(3) . . . . ?
Se1 Sr1 P2 N2 20.6(3) . . . . ?
Se2 Sr1 P2 N2 -157.9(3) . . . . ?
P1 Sr1 P2 N2 13.8(3) . . . . ?
N1 Sr1 P2 C21 79.2(4) . . . . ?
O2 Sr1 P2 C21 177.2(4) . . . . ?
O3 Sr1 P2 C21 -23.2(4) . . . . ?
N2 Sr1 P2 C21 63.1(4) . . . . ?
O1 Sr1 P2 C21 -105.9(4) . . . . ?
Se1 Sr1 P2 C21 83.7(4) . . . . ?
Se2 Sr1 P2 C21 -94.8(3) . . . . ?
P1 Sr1 P2 C21 76.9(3) . . . . ?
N1 Sr1 P2 C15 -81.5(3) . . . . ?
O2 Sr1 P2 C15 16.4(3) . . . . ?
O3 Sr1 P2 C15 176.1(3) . . . . ?
N2 Sr1 P2 C15 -97.7(4) . . . . ?
O1 Sr1 P2 C15 93.3(3) . . . . ?
Se1 Sr1 P2 C15 -77.1(2) . . . . ?
Se2 Sr1 P2 C15 104.4(2) . . . . ?
P1 Sr1 P2 C15 -83.9(2) . . . . ?
N1 Sr1 P2 Se2 174.02(13) . . . . ?
O2 Sr1 P2 Se2 -88.07(13) . . . . ?
O3 Sr1 P2 Se2 71.62(13) . . . . ?
N2 Sr1 P2 Se2 157.9(3) . . . . ?
O1 Sr1 P2 Se2 -11.17(18) . . . . ?
Se1 Sr1 P2 Se2 178.47(6) . . . . ?
P1 Sr1 P2 Se2 171.71(5) . . . . ?
N1 Sr1 O1 C30 -170.1(6) . . . . ?
O2 Sr1 O1 C30 99.0(7) . . . . ?
O3 Sr1 O1 C30 -72.4(7) . . . . ?
N2 Sr1 O1 C30 8.6(9) . . . . ?
Se1 Sr1 O1 C30 -166.1(7) . . . . ?
Se2 Sr1 O1 C30 11.7(7) . . . . ?
P1 Sr1 O1 C30 -164.5(6) . . . . ?
P2 Sr1 O1 C30 18.4(7) . . . . ?
N1 Sr1 O1 C27 16.7(9) . . . . ?
O2 Sr1 O1 C27 -74.2(8) . . . . ?
O3 Sr1 O1 C27 114.3(8) . . . . ?
N2 Sr1 O1 C27 -164.6(7) . . . . ?
Se1 Sr1 O1 C27 20.7(7) . . . . ?
Se2 Sr1 O1 C27 -161.5(8) . . . . ?
P1 Sr1 O1 C27 22.3(8) . . . . ?
P2 Sr1 O1 C27 -154.8(7) . . . . ?
N1 Sr1 O2 C34 10.6(7) . . . . ?
O3 Sr1 O2 C34 177.1(6) . . . . ?
N2 Sr1 O2 C34 -56.0(7) . . . . ?
O1 Sr1 O2 C34 152.7(7) . . . . ?
Se1 Sr1 O2 C34 73.1(7) . . . . ?
Se2 Sr1 O2 C34 -116.4(7) . . . . ?
P1 Sr1 O2 C34 36.2(7) . . . . ?
P2 Sr1 O2 C34 -79.3(6) . . . . ?
N1 Sr1 O2 C31 -177.6(6) . . . . ?
O3 Sr1 O2 C31 -11.1(9) . . . . ?
N2 Sr1 O2 C31 115.9(6) . . . . ?
O1 Sr1 O2 C31 -35.4(6) . . . . ?
Se1 Sr1 O2 C31 -115.1(6) . . . . ?
Se2 Sr1 O2 C31 55.5(6) . . . . ?
P1 Sr1 O2 C31 -152.0(6) . . . . ?
P2 Sr1 O2 C31 92.5(6) . . . . ?
N1 Sr1 O3 C35 97.6(6) . . . . ?
O2 Sr1 O3 C35 -68.7(8) . . . . ?
N2 Sr1 O3 C35 163.7(6) . . . . ?
O1 Sr1 O3 C35 -44.4(6) . . . . ?
Se1 Sr1 O3 C35 35.5(6) . . . . ?
Se2 Sr1 O3 C35 -135.8(6) . . . . ?
P1 Sr1 O3 C35 72.6(6) . . . . ?
P2 Sr1 O3 C35 -170.9(6) . . . . ?
N1 Sr1 O3 C38 -76.4(6) . . . . ?
O2 Sr1 O3 C38 117.3(7) . . . . ?
N2 Sr1 O3 C38 -10.2(6) . . . . ?
O1 Sr1 O3 C38 141.7(6) . . . . ?
Se1 Sr1 O3 C38 -138.5(6) . . . . ?
Se2 Sr1 O3 C38 50.2(6) . . . . ?
P1 Sr1 O3 C38 -101.3(6) . . . . ?
P2 Sr1 O3 C38 15.2(6) . . . . ?
C9 P1 N1 C1 -36.6(6) . . . . ?
C3 P1 N1 C1 80.1(5) . . . . ?
Se1 P1 N1 C1 -158.5(4) . . . . ?
Sr1 P1 N1 C1 -148.2(6) . . . . ?
C9 P1 N1 Sr1 111.6(3) . . . . ?
C3 P1 N1 Sr1 -131.7(3) . . . . ?
Se1 P1 N1 Sr1 -10.3(3) . . . . ?
O2 Sr1 N1 C1 -113.3(4) . . . . ?
O3 Sr1 N1 C1 71.6(4) . . . . ?
N2 Sr1 N1 C1 -17.6(4) . . . . ?
O1 Sr1 N1 C1 161.8(4) . . . . ?
Se1 Sr1 N1 C1 157.3(4) . . . . ?
Se2 Sr1 N1 C1 -20.6(5) . . . . ?
P1 Sr1 N1 C1 150.0(6) . . . . ?
P2 Sr1 N1 C1 -25.1(4) . . . . ?
O2 Sr1 N1 P1 96.7(3) . . . . ?
O3 Sr1 N1 P1 -78.5(3) . . . . ?
N2 Sr1 N1 P1 -167.6(3) . . . . ?
O1 Sr1 N1 P1 11.7(5) . . . . ?
Se1 Sr1 N1 P1 7.2(2) . . . . ?
Se2 Sr1 N1 P1 -170.61(18) . . . . ?
P2 Sr1 N1 P1 -175.1(3) . . . . ?
C21 P2 N2 C2 68.6(6) . . . . ?
C15 P2 N2 C2 -46.1(6) . . . . ?
Se2 P2 N2 C2 -169.5(4) . . . . ?
Sr1 P2 N2 C2 -147.9(6) . . . . ?
C21 P2 N2 Sr1 -143.5(3) . . . . ?
C15 P2 N2 Sr1 101.8(3) . . . . ?
Se2 P2 N2 Sr1 -21.6(3) . . . . ?
N1 Sr1 N2 C2 -12.3(4) . . . . ?
O2 Sr1 N2 C2 82.7(4) . . . . ?
O3 Sr1 N2 C2 -113.8(4) . . . . ?
O1 Sr1 N2 C2 168.6(4) . . . . ?
Se1 Sr1 N2 C2 -18.1(5) . . . . ?
Se2 Sr1 N2 C2 165.0(4) . . . . ?
P1 Sr1 N2 C2 -17.5(4) . . . . ?
P2 Sr1 N2 C2 150.0(6) . . . . ?
N1 Sr1 N2 P2 -162.3(3) . . . . ?
O2 Sr1 N2 P2 -67.4(3) . . . . ?
O3 Sr1 N2 P2 96.1(3) . . . . ?
O1 Sr1 N2 P2 18.5(5) . . . . ?
Se1 Sr1 N2 P2 -168.10(17) . . . . ?
Se2 Sr1 N2 P2 14.97(19) . . . . ?
P1 Sr1 N2 P2 -167.6(3) . . . . ?
P1 N1 C1 C2 -170.2(4) . . . . ?
Sr1 N1 C1 C2 43.2(6) . . . . ?
P2 N2 C2 C1 -175.5(4) . . . . ?
Sr1 N2 C2 C1 38.4(6) . . . . ?
N1 C1 C2 N2 -51.6(7) . . . . ?
N1 P1 C3 C4 -2.3(6) . . . . ?
C9 P1 C3 C4 118.5(5) . . . . ?
Se1 P1 C3 C4 -123.7(5) . . . . ?
Sr1 P1 C3 C4 -47.4(6) . . . . ?
N1 P1 C3 C8 176.2(5) . . . . ?
C9 P1 C3 C8 -62.9(6) . . . . ?
Se1 P1 C3 C8 54.9(6) . . . . ?
Sr1 P1 C3 C8 131.2(5) . . . . ?
C8 C3 C4 C5 1.7(10) . . . . ?
P1 C3 C4 C5 -179.7(5) . . . . ?
C3 C4 C5 C6 -1.3(11) . . . . ?
C4 C5 C6 C7 -0.1(12) . . . . ?
C5 C6 C7 C8 0.9(12) . . . . ?
C6 C7 C8 C3 -0.5(12) . . . . ?
C4 C3 C8 C7 -0.9(11) . . . . ?
P1 C3 C8 C7 -179.4(6) . . . . ?
N1 P1 C9 C10 100.2(6) . . . . ?
C3 P1 C9 C10 -21.5(6) . . . . ?
Se1 P1 C9 C10 -138.5(5) . . . . ?
Sr1 P1 C9 C10 146.8(5) . . . . ?
N1 P1 C9 C14 -74.4(5) . . . . ?
C3 P1 C9 C14 163.9(5) . . . . ?
Se1 P1 C9 C14 46.9(5) . . . . ?
Sr1 P1 C9 C14 -27.7(6) . . . . ?
C14 C9 C10 C11 -0.2(10) . . . . ?
P1 C9 C10 C11 -174.7(6) . . . . ?
C9 C10 C11 C12 -0.1(12) . . . . ?
C10 C11 C12 C13 0.5(12) . . . . ?
C11 C12 C13 C14 -0.6(12) . . . . ?
C12 C13 C14 C9 0.3(11) . . . . ?
C10 C9 C14 C13 0.1(10) . . . . ?
P1 C9 C14 C13 174.9(6) . . . . ?
N2 P2 C15 C16 -104.1(6) . . . . ?
C21 P2 C15 C16 135.0(6) . . . . ?
Se2 P2 C15 C16 17.9(6) . . . . ?
Sr1 P2 C15 C16 -56.9(6) . . . . ?
N2 P2 C15 C20 70.8(6) . . . . ?
C21 P2 C15 C20 -50.0(6) . . . . ?
Se2 P2 C15 C20 -167.1(5) . . . . ?
Sr1 P2 C15 C20 118.0(5) . . . . ?
C20 C15 C16 C17 0.4(11) . . . . ?
P2 C15 C16 C17 175.3(6) . . . . ?
C15 C16 C17 C18 0.4(12) . . . . ?
C16 C17 C18 C19 -1.6(12) . . . . ?
C17 C18 C19 C20 2.1(12) . . . . ?
C18 C19 C20 C15 -1.4(11) . . . . ?
C16 C15 C20 C19 0.1(10) . . . . ?
P2 C15 C20 C19 -175.0(6) . . . . ?
N2 P2 C21 C22 15.3(6) . . . . ?
C15 P2 C21 C22 135.9(5) . . . . ?
Se2 P2 C21 C22 -106.0(5) . . . . ?
Sr1 P2 C21 C22 -26.2(7) . . . . ?
N2 P2 C21 C26 -166.2(5) . . . . ?
C15 P2 C21 C26 -45.6(6) . . . . ?
Se2 P2 C21 C26 72.5(6) . . . . ?
Sr1 P2 C21 C26 152.3(4) . . . . ?
C26 C21 C22 C23 -0.1(10) . . . . ?
P2 C21 C22 C23 178.4(5) . . . . ?
C21 C22 C23 C24 0.0(11) . . . . ?
C22 C23 C24 C25 0.2(11) . . . . ?
C23 C24 C25 C26 -0.1(12) . . . . ?
C24 C25 C26 C21 0.0(11) . . . . ?
C22 C21 C26 C25 0.2(10) . . . . ?
P2 C21 C26 C25 -178.3(5) . . . . ?
C30 O1 C27 C28 -11.6(12) . . . . ?
Sr1 O1 C27 C28 162.5(7) . . . . ?
O1 C27 C28 C29 -8.5(13) . . . . ?
C27 C28 C29 C30 24.6(13) . . . . ?
C27 O1 C30 C29 27.3(10) . . . . ?
Sr1 O1 C30 C29 -147.2(6) . . . . ?
C28 C29 C30 O1 -31.9(11) . . . . ?
C34 O2 C31 C32 4.6(10) . . . . ?
Sr1 O2 C31 C32 -168.3(5) . . . . ?
O2 C31 C32 C33 -20.4(11) . . . . ?
C31 C32 C33 C34 28.0(13) . . . . ?
C31 O2 C34 C33 12.6(11) . . . . ?
Sr1 O2 C34 C33 -174.6(7) . . . . ?
C32 C33 C34 O2 -25.7(13) . . . . ?
C38 O3 C35 C36 23.2(9) . . . . ?
Sr1 O3 C35 C36 -151.2(5) . . . . ?
O3 C35 C36 C37 -36.5(9) . . . . ?
C35 C36 C37 C38 35.7(9) . . . . ?
C35 O3 C38 C37 -0.4(10) . . . . ?
Sr1 O3 C38 C37 174.5(5) . . . . ?
C36 C37 C38 O3 -22.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        70.77
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.091
_database_code_depnum_ccdc_archive 'CCDC 987287'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_6

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H32 B2 N2 P2'
_chemical_formula_sum            'C26 H32 B2 N2 P2'
_chemical_formula_weight         456.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C c'

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

_cell_length_a                   12.7050(6)
_cell_length_b                   13.7069(7)
_cell_length_c                   14.7809(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.387(4)
_cell_angle_gamma                90
_cell_volume                     2573.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2522
_cell_measurement_theta_min      2.9881
_cell_measurement_theta_max      70.6325

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             968
_exptl_absorpt_coefficient_mu    1.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4908
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.75
_diffrn_reflns_theta_max         70.77
_reflns_number_total             3221
_reflns_number_gt                2985
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0768P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_number_reflns         3221
_refine_ls_number_parameters     292
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1307
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P2 P 0.13360(6) 0.98108(7) 0.25365(6) 0.0457(2) Uani 1 1 d . . .
P1 P 0.47231(7) 0.90487(7) 0.56314(6) 0.0468(2) Uani 1 1 d . . .
N1 N 0.3923(3) 0.9830(2) 0.5088(2) 0.0532(8) Uani 1 1 d . . .
H1 H 0.3854 1.0412 0.5296 0.064 Uiso 1 1 calc R . .
N2 N 0.2495(2) 1.0236(3) 0.2898(2) 0.0532(8) Uani 1 1 d . . .
H2 H 0.2944 1.0349 0.2484 0.064 Uiso 1 1 calc R . .
C15 C 0.0402(3) 1.0808(3) 0.2535(3) 0.0490(8) Uani 1 1 d . . .
C22 C 0.0538(4) 0.9256(3) 0.4213(3) 0.0601(10) Uani 1 1 d . . .
H22 H 0.0468 0.9917 0.4338 0.072 Uiso 1 1 calc R . .
C20 C -0.0657(4) 1.0613(4) 0.2367(4) 0.0654(11) Uani 1 1 d . . .
H20 H -0.0889 0.9970 0.2332 0.079 Uiso 1 1 calc R . .
C3 C 0.5841(3) 0.8881(3) 0.4917(3) 0.0487(8) Uani 1 1 d . . .
C9 C 0.4071(3) 0.7871(3) 0.5643(3) 0.0492(8) Uani 1 1 d . . .
C21 C 0.0872(3) 0.8956(3) 0.3377(3) 0.0497(8) Uani 1 1 d . . .
C4 C 0.6041(3) 0.9471(3) 0.4180(3) 0.0583(10) Uani 1 1 d . . .
H4 H 0.5553 0.9944 0.4006 0.070 Uiso 1 1 calc R . .
C11 C 0.3527(4) 0.6381(4) 0.4926(4) 0.0773(14) Uani 1 1 d . . .
H11 H 0.3562 0.5953 0.4439 0.093 Uiso 1 1 calc R . .
C2 C 0.2850(3) 1.0440(3) 0.3809(3) 0.0519(9) Uani 1 1 d . . .
H2A H 0.2260 1.0663 0.4157 0.062 Uiso 1 1 calc R . .
H2B H 0.3367 1.0960 0.3801 0.062 Uiso 1 1 calc R . .
C1 C 0.3337(3) 0.9546(3) 0.4265(3) 0.0557(9) Uani 1 1 d . . .
H1A H 0.2786 0.9089 0.4417 0.067 Uiso 1 1 calc R . .
H1B H 0.3807 0.9225 0.3852 0.067 Uiso 1 1 calc R . .
C8 C 0.6570(3) 0.8164(3) 0.5155(3) 0.0606(10) Uani 1 1 d . . .
H8 H 0.6444 0.7754 0.5642 0.073 Uiso 1 1 calc R . .
C14 C 0.3449(5) 0.7634(4) 0.6377(4) 0.0721(12) Uani 1 1 d . . .
H14 H 0.3418 0.8050 0.6872 0.086 Uiso 1 1 calc R . .
B1 B 0.5166(5) 0.9584(5) 0.6779(4) 0.0660(13) Uani 1 1 d . . .
H1C H 0.5514 1.0197 0.6685 0.099 Uiso 1 1 calc R . .
H1D H 0.5643 0.9140 0.7079 0.099 Uiso 1 1 calc R . .
H1E H 0.4563 0.9685 0.7146 0.099 Uiso 1 1 calc R . .
C16 C 0.0733(4) 1.1762(3) 0.2604(3) 0.0617(10) Uani 1 1 d . . .
H16 H 0.1438 1.1901 0.2725 0.074 Uiso 1 1 calc R . .
C12 C 0.2903(4) 0.6148(4) 0.5645(4) 0.0715(12) Uani 1 1 d . . .
H12 H 0.2508 0.5576 0.5641 0.086 Uiso 1 1 calc R . .
C10 C 0.4102(4) 0.7235(3) 0.4913(3) 0.0618(10) Uani 1 1 d . . .
H10 H 0.4509 0.7385 0.4417 0.074 Uiso 1 1 calc R . .
C23 C 0.0309(4) 0.8575(5) 0.4864(3) 0.0739(14) Uani 1 1 d . . .
H23 H 0.0074 0.8782 0.5423 0.089 Uiso 1 1 calc R . .
C13 C 0.2877(5) 0.6769(4) 0.6361(4) 0.0845(16) Uani 1 1 d . . .
H13 H 0.2466 0.6611 0.6852 0.101 Uiso 1 1 calc R . .
C18 C -0.1034(5) 1.2317(5) 0.2323(4) 0.0825(16) Uani 1 1 d . . .
H18 H -0.1518 1.2823 0.2258 0.099 Uiso 1 1 calc R . .
C6 C 0.7665(4) 0.8655(4) 0.3943(4) 0.0725(13) Uani 1 1 d . . .
H6 H 0.8274 0.8576 0.3615 0.087 Uiso 1 1 calc R . .
C7 C 0.7478(4) 0.8057(4) 0.4672(4) 0.0711(13) Uani 1 1 d . . .
H7 H 0.7966 0.7580 0.4838 0.085 Uiso 1 1 calc R . .
C17 C 0.0006(5) 1.2521(4) 0.2491(4) 0.0748(14) Uani 1 1 d . . .
H17 H 0.0231 1.3166 0.2531 0.090 Uiso 1 1 calc R . .
C5 C 0.6951(4) 0.9369(4) 0.3701(3) 0.0686(12) Uani 1 1 d . . .
H5 H 0.7082 0.9781 0.3216 0.082 Uiso 1 1 calc R . .
C26 C 0.0951(5) 0.7974(3) 0.3200(4) 0.0758(14) Uani 1 1 d . . .
H26 H 0.1166 0.7761 0.2637 0.091 Uiso 1 1 calc R . .
C19 C -0.1366(4) 1.1362(5) 0.2251(4) 0.0809(15) Uani 1 1 d . . .
H19 H -0.2071 1.1224 0.2123 0.097 Uiso 1 1 calc R . .
B2 B 0.1531(4) 0.9314(4) 0.1355(3) 0.0616(12) Uani 1 1 d . . .
H2C H 0.1798 0.9822 0.0976 0.092 Uiso 1 1 calc R . .
H2D H 0.0870 0.9086 0.1109 0.092 Uiso 1 1 calc R . .
H2E H 0.2024 0.8784 0.1382 0.092 Uiso 1 1 calc R . .
C25 C 0.0708(7) 0.7303(4) 0.3864(6) 0.106(2) Uani 1 1 d . . .
H25 H 0.0742 0.6639 0.3741 0.127 Uiso 1 1 calc R . .
C24 C 0.0418(5) 0.7618(5) 0.4705(4) 0.0897(18) Uani 1 1 d . . .
H24 H 0.0299 0.7168 0.5162 0.108 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N2 1.660(3) . ?
P2 C15 1.810(4) . ?
P2 C21 1.817(4) . ?
P2 B2 1.896(5) . ?
P1 N1 1.668(3) . ?
P1 C3 1.805(4) . ?
P1 C9 1.815(4) . ?
P1 B1 1.920(5) . ?
N1 C1 1.463(5) . ?
N1 H1 0.8600 . ?
N2 C2 1.437(5) . ?
N2 H2 0.8600 . ?
C15 C16 1.377(6) . ?
C15 C20 1.388(6) . ?
C22 C23 1.376(7) . ?
C22 C21 1.379(6) . ?
C22 H22 0.9300 . ?
C20 C19 1.374(7) . ?
C20 H20 0.9300 . ?
C3 C4 1.386(6) . ?
C3 C8 1.389(5) . ?
C9 C10 1.388(6) . ?
C9 C14 1.396(7) . ?
C21 C26 1.375(6) . ?
C4 C5 1.377(7) . ?
C4 H4 0.9300 . ?
C11 C12 1.379(8) . ?
C11 C10 1.381(7) . ?
C11 H11 0.9300 . ?
C2 C1 1.523(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C8 C7 1.380(7) . ?
C8 H8 0.9300 . ?
C14 C13 1.391(7) . ?
C14 H14 0.9300 . ?
B1 H1C 0.9600 . ?
B1 H1D 0.9600 . ?
B1 H1E 0.9600 . ?
C16 C17 1.398(6) . ?
C16 H16 0.9300 . ?
C12 C13 1.358(8) . ?
C12 H12 0.9300 . ?
C10 H10 0.9300 . ?
C23 C24 1.340(9) . ?
C23 H23 0.9300 . ?
C13 H13 0.9300 . ?
C18 C17 1.369(9) . ?
C18 C19 1.379(9) . ?
C18 H18 0.9300 . ?
C6 C7 1.379(8) . ?
C6 C5 1.376(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C17 H17 0.9300 . ?
C5 H5 0.9300 . ?
C26 C25 1.384(9) . ?
C26 H26 0.9300 . ?
C19 H19 0.9300 . ?
B2 H2C 0.9600 . ?
B2 H2D 0.9600 . ?
B2 H2E 0.9600 . ?
C25 C24 1.374(11) . ?
C25 H25 0.9300 . ?
C24 H24 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 P2 C15 108.20(18) . . ?
N2 P2 C21 107.85(17) . . ?
C15 P2 C21 105.32(19) . . ?
N2 P2 B2 106.7(2) . . ?
C15 P2 B2 111.7(2) . . ?
C21 P2 B2 116.7(2) . . ?
N1 P1 C3 106.20(19) . . ?
N1 P1 C9 107.62(17) . . ?
C3 P1 C9 104.95(18) . . ?
N1 P1 B1 110.0(2) . . ?
C3 P1 B1 110.3(2) . . ?
C9 P1 B1 117.1(2) . . ?
C1 N1 P1 121.4(3) . . ?
C1 N1 H1 119.3 . . ?
P1 N1 H1 119.3 . . ?
C2 N2 P2 128.8(3) . . ?
C2 N2 H2 115.6 . . ?
P2 N2 H2 115.6 . . ?
C16 C15 C20 119.3(4) . . ?
C16 C15 P2 121.2(3) . . ?
C20 C15 P2 119.2(3) . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C19 C20 C15 120.5(5) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C4 C3 C8 118.6(4) . . ?
C4 C3 P1 123.2(3) . . ?
C8 C3 P1 118.1(3) . . ?
C10 C9 C14 119.0(4) . . ?
C10 C9 P1 122.0(3) . . ?
C14 C9 P1 118.8(3) . . ?
C26 C21 C22 119.2(4) . . ?
C26 C21 P2 118.4(4) . . ?
C22 C21 P2 122.2(3) . . ?
C5 C4 C3 121.2(4) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C12 C11 C10 121.4(5) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N2 C2 C1 111.9(3) . . ?
N2 C2 H2A 109.2 . . ?
C1 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N1 C1 C2 110.3(3) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C7 C8 C3 120.3(4) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C13 C14 C9 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?
P1 B1 H1C 109.5 . . ?
P1 B1 H1D 109.5 . . ?
H1C B1 H1D 109.5 . . ?
P1 B1 H1E 109.5 . . ?
H1C B1 H1E 109.5 . . ?
H1D B1 H1E 109.5 . . ?
C15 C16 C17 119.9(4) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C13 C12 C11 118.7(5) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C10 C9 119.8(5) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C24 C23 C22 121.1(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C12 C13 C14 121.7(5) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.2(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C21 C26 C25 119.8(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
P2 B2 H2C 109.5 . . ?
P2 B2 H2D 109.5 . . ?
H2C B2 H2D 109.5 . . ?
P2 B2 H2E 109.5 . . ?
H2C B2 H2E 109.5 . . ?
H2D B2 H2E 109.5 . . ?
C24 C25 C26 120.1(6) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C23 C24 C25 119.8(5) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?

_diffrn_measured_fraction_theta_max 0.979
_diffrn_reflns_theta_full        70.77
_diffrn_measured_fraction_theta_full 0.979
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.235
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 987288'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound_5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H48 Mg N2 O3 P2 Se2'
_chemical_formula_sum            'C38 H48 Mg N2 O3 P2 Se2'
_chemical_formula_weight         824.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6053(11)
_cell_length_b                   13.3939(14)
_cell_length_c                   16.644(3)
_cell_angle_alpha                107.905(13)
_cell_angle_beta                 99.522(12)
_cell_angle_gamma                105.115(10)
_cell_volume                     1895.5(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5243
_cell_measurement_theta_min      2.8948
_cell_measurement_theta_max      70.6574

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_exptl_absorpt_coefficient_mu    3.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84940
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)(compiled Oct 27'

_exptl_special_details           
;
 'Empirical absorption correction using spherical harmonics,implemented in SCALE3 ABSPACK scaling algorithm.'
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13867
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0588
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         70.69
_reflns_number_total             7151
_reflns_number_gt                5713
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies,Version 1.171.35.19 (release 27-10-2011CrysAlis171 .NET)(compiled Oct 27'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP III & Olex 2.1'
_computing_publication_material  WinGX

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0425P)²+0.4439P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7151
_refine_ls_number_parameters     433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1080
_refine_ls_wR_factor_gt          0.0979
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.38180(4) 0.09333(3) 0.68233(2) 0.03192(10) Uani 1 1 d . . .
Se2 Se 0.57118(4) 0.66897(4) 0.69898(3) 0.04134(12) Uani 1 1 d . . .
P1 P 0.60994(9) 0.17990(7) 0.75470(5) 0.02371(17) Uani 1 1 d . . .
P2 P 0.74786(9) 0.65278(7) 0.78390(5) 0.02657(18) Uani 1 1 d . . .
Mg1 Mg 0.53268(12) 0.38534(9) 0.70757(7) 0.0260(2) Uani 1 1 d . . .
O2 O 0.3268(3) 0.3499(2) 0.61490(15) 0.0330(5) Uani 1 1 d . . .
O3 O 0.5986(3) 0.34206(19) 0.59055(15) 0.0325(5) Uani 1 1 d . . .
N1 N 0.6524(3) 0.3103(2) 0.77203(18) 0.0263(6) Uani 1 1 d . . .
C3 C 0.7363(4) 0.1200(3) 0.7006(2) 0.0269(7) Uani 1 1 d . . .
C7 C 0.9826(4) 0.1033(3) 0.7079(2) 0.0358(8) Uani 1 1 d . . .
H7 H 1.0794 0.1190 0.7406 0.043 Uiso 1 1 calc R . .
C19 C 1.1013(5) 0.8519(3) 0.7337(3) 0.0437(10) Uani 1 1 d . . .
H19 H 1.1276 0.9211 0.7286 0.052 Uiso 1 1 calc R . .
C23 C 0.9448(5) 0.8788(4) 1.0367(3) 0.0552(12) Uani 1 1 d . . .
H23 H 1.0411 0.9215 1.0719 0.066 Uiso 1 1 calc R . .
C22 C 0.9235(4) 0.8110(3) 0.9504(2) 0.0448(10) Uani 1 1 d . . .
H22 H 1.0058 0.8092 0.9282 0.054 Uiso 1 1 calc R . .
C26 C 0.6597(4) 0.7494(3) 0.9326(2) 0.0386(8) Uani 1 1 d . . .
H26 H 0.5632 0.7058 0.8982 0.046 Uiso 1 1 calc R . .
C32 C 0.0726(6) 0.2705(5) 0.5359(4) 0.088(2) Uani 1 1 d . . .
H32A H 0.0013 0.2963 0.5642 0.106 Uiso 1 1 calc R . .
H32B H 0.0194 0.1993 0.4886 0.106 Uiso 1 1 calc R . .
C37 C 0.7293(4) 0.3379(3) 0.4826(2) 0.0391(9) Uani 1 1 d . . .
H37A H 0.8295 0.3447 0.4761 0.047 Uiso 1 1 calc R . .
H37B H 0.6785 0.3633 0.4415 0.047 Uiso 1 1 calc R . .
C11 C 0.6368(5) 0.0195(4) 0.9261(3) 0.0503(11) Uani 1 1 d . . .
H11 H 0.6192 -0.0538 0.9220 0.060 Uiso 1 1 calc R . .
C36 C 0.6426(5) 0.2196(4) 0.4691(3) 0.0531(11) Uani 1 1 d . . .
H36A H 0.5954 0.1754 0.4075 0.064 Uiso 1 1 calc R . .
H36B H 0.7068 0.1846 0.4929 0.064 Uiso 1 1 calc R . .
C2 C 0.8080(4) 0.5053(3) 0.8484(2) 0.0298(7) Uani 1 1 d . . .
H2A H 0.7671 0.5162 0.8987 0.036 Uiso 1 1 calc R . .
H2B H 0.9095 0.5568 0.8670 0.036 Uiso 1 1 calc R . .
C21 C 0.7809(4) 0.7460(3) 0.8972(2) 0.0262(7) Uani 1 1 d . . .
C24 C 0.8232(5) 0.8829(3) 1.0703(2) 0.0417(9) Uani 1 1 d . . .
H24 H 0.8374 0.9300 1.1275 0.050 Uiso 1 1 calc R . .
C16 C 1.0204(4) 0.6440(3) 0.7459(2) 0.0318(7) Uani 1 1 d . . .
H16 H 0.9934 0.5735 0.7488 0.038 Uiso 1 1 calc R . .
C20 C 0.9659(4) 0.8107(3) 0.7510(2) 0.0387(8) Uani 1 1 d . . .
H20 H 0.9023 0.8527 0.7576 0.046 Uiso 1 1 calc R . .
C30 C 0.3045(5) 0.4786(3) 0.7999(3) 0.0424(9) Uani 1 1 d . . .
H30A H 0.2132 0.4448 0.7525 0.051 Uiso 1 1 calc R . .
H30B H 0.3611 0.5485 0.7972 0.051 Uiso 1 1 calc R . .
C8 C 0.8823(4) 0.1423(3) 0.7483(2) 0.0318(7) Uani 1 1 d . . .
H8 H 0.9126 0.1841 0.8080 0.038 Uiso 1 1 calc R . .
C1 C 0.8083(4) 0.3861(3) 0.8124(2) 0.0305(7) Uani 1 1 d . . .
H1A H 0.8649 0.3786 0.7690 0.037 Uiso 1 1 calc R . .
H1B H 0.8552 0.3674 0.8593 0.037 Uiso 1 1 calc R . .
C28 C 0.2641(5) 0.3907(4) 0.9007(3) 0.0474(10) Uani 1 1 d . . .
H28A H 0.1684 0.3329 0.8688 0.057 Uiso 1 1 calc R . .
H28B H 0.2824 0.4016 0.9624 0.057 Uiso 1 1 calc R . .
C9 C 0.6431(4) 0.1528(3) 0.8560(2) 0.0288(7) Uani 1 1 d . . .
N2 N 0.7156(3) 0.5265(2) 0.77893(18) 0.0301(6) Uani 1 1 d . . .
C15 C 0.9242(4) 0.7067(3) 0.7584(2) 0.0287(7) Uani 1 1 d . . .
C14 C 0.6866(4) 0.2371(3) 0.9374(2) 0.0341(8) Uani 1 1 d . . .
H14 H 0.7024 0.3103 0.9417 0.041 Uiso 1 1 calc R . .
C27 C 0.3898(5) 0.3626(3) 0.8643(2) 0.0408(9) Uani 1 1 d . . .
H27A H 0.4845 0.3985 0.9090 0.049 Uiso 1 1 calc R . .
H27B H 0.3700 0.2829 0.8424 0.049 Uiso 1 1 calc R . .
C25 C 0.6823(5) 0.8177(3) 1.0193(3) 0.0417(9) Uani 1 1 d . . .
H25 H 0.6008 0.8188 1.0425 0.050 Uiso 1 1 calc R . .
O1 O 0.3928(3) 0.4046(2) 0.79356(15) 0.0337(5) Uani 1 1 d . . .
C6 C 0.9394(4) 0.0409(3) 0.6190(2) 0.0360(8) Uani 1 1 d . . .
H6 H 1.0066 0.0145 0.5918 0.043 Uiso 1 1 calc R . .
C4 C 0.6945(4) 0.0571(3) 0.6115(2) 0.0339(8) Uani 1 1 d . . .
H4 H 0.5976 0.0407 0.5786 0.041 Uiso 1 1 calc R . .
C10 C 0.6185(4) 0.0428(3) 0.8507(3) 0.0394(9) Uani 1 1 d . . .
H10 H 0.5899 -0.0144 0.7963 0.047 Uiso 1 1 calc R . .
C12 C 0.6807(4) 0.1031(4) 1.0074(3) 0.0480(10) Uani 1 1 d . . .
H12 H 0.6925 0.0863 1.0578 0.058 Uiso 1 1 calc R . .
C5 C 0.7953(4) 0.0182(3) 0.5709(2) 0.0382(8) Uani 1 1 d . . .
H5 H 0.7658 -0.0233 0.5110 0.046 Uiso 1 1 calc R . .
C29 C 0.2693(5) 0.4974(4) 0.8868(3) 0.0512(11) Uani 1 1 d . . .
H29A H 0.1737 0.5096 0.8848 0.061 Uiso 1 1 calc R . .
H29B H 0.3466 0.5606 0.9328 0.061 Uiso 1 1 calc R . .
C34 C 0.3038(5) 0.3989(4) 0.5488(3) 0.0491(11) Uani 1 1 d . . .
H34A H 0.3309 0.4790 0.5766 0.059 Uiso 1 1 calc R . .
H34B H 0.3658 0.3833 0.5093 0.059 Uiso 1 1 calc R . .
C31 C 0.1886(4) 0.2604(3) 0.5991(3) 0.0406(9) Uani 1 1 d . . .
H31A H 0.1604 0.2668 0.6533 0.049 Uiso 1 1 calc R . .
H31B H 0.2020 0.1887 0.5758 0.049 Uiso 1 1 calc R . .
C33 C 0.1511(6) 0.3519(7) 0.5020(5) 0.120(3) Uani 1 1 d . . .
H33A H 0.1417 0.3156 0.4402 0.144 Uiso 1 1 calc R . .
H33B H 0.1064 0.4101 0.5082 0.144 Uiso 1 1 calc R . .
C35 C 0.5281(5) 0.2347(3) 0.5191(3) 0.0484(10) Uani 1 1 d . . .
H35A H 0.4387 0.2340 0.4816 0.058 Uiso 1 1 calc R . .
H35B H 0.5006 0.1758 0.5416 0.058 Uiso 1 1 calc R . .
C38 C 0.7332(5) 0.4021(4) 0.5753(3) 0.0533(12) Uani 1 1 d . . .
H38A H 0.8210 0.4061 0.6162 0.064 Uiso 1 1 calc R . .
H38B H 0.7355 0.4772 0.5822 0.064 Uiso 1 1 calc R . .
C18 C 1.1972(4) 0.7907(3) 0.7241(2) 0.0431(9) Uani 1 1 d . . .
H18 H 1.2891 0.8196 0.7142 0.052 Uiso 1 1 calc R . .
C13 C 0.7070(4) 0.2120(4) 1.0136(3) 0.0438(9) Uani 1 1 d . . .
H13 H 0.7382 0.2689 1.0684 0.053 Uiso 1 1 calc R . .
C17 C 1.1564(4) 0.6868(3) 0.7292(2) 0.0382(8) Uani 1 1 d . . .
H17 H 1.2200 0.6449 0.7214 0.046 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
Se1 P1 2.1308(10) . ?
Se2 P2 2.1240(10) . ?
P1 N1 1.606(3) . ?
P1 C9 1.825(3) . ?
P1 C3 1.831(3) . ?
P2 N2 1.612(3) . ?
P2 C15 1.833(3) . ?
P2 C21 1.834(3) . ?
Mg1 N2 2.066(3) . ?
Mg1 N1 2.083(3) . ?
Mg1 O3 2.106(2) . ?
Mg1 O1 2.124(3) . ?
Mg1 O2 2.137(2) . ?
O2 C34 1.459(4) . ?
O2 C31 1.460(4) . ?
O3 C38 1.441(4) . ?
O3 C35 1.454(4) . ?
N1 C1 1.477(4) . ?
C3 C4 1.389(5) . ?
C3 C8 1.397(5) . ?
C7 C8 1.383(5) . ?
C7 C6 1.385(5) . ?
C7 H7 0.9300 . ?
C19 C18 1.382(6) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9300 . ?
C23 C24 1.382(6) . ?
C23 C22 1.390(5) . ?
C23 H23 0.9300 . ?
C22 C21 1.386(5) . ?
C22 H22 0.9300 . ?
C26 C21 1.393(5) . ?
C26 C25 1.395(5) . ?
C26 H26 0.9300 . ?
C32 C31 1.465(6) . ?
C32 C33 1.472(7) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C37 C38 1.507(5) . ?
C37 C36 1.511(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C11 C12 1.376(6) . ?
C11 C10 1.379(5) . ?
C11 H11 0.9300 . ?
C36 C35 1.503(5) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C2 N2 1.482(4) . ?
C2 C1 1.524(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C24 C25 1.365(6) . ?
C24 H24 0.9300 . ?
C16 C17 1.393(5) . ?
C16 C15 1.401(5) . ?
C16 H16 0.9300 . ?
C20 C15 1.396(5) . ?
C20 H20 0.9300 . ?
C30 O1 1.455(4) . ?
C30 C29 1.501(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C8 H8 0.9300 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C28 C29 1.506(6) . ?
C28 C27 1.519(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C9 C14 1.382(5) . ?
C9 C10 1.402(5) . ?
C14 C13 1.406(5) . ?
C14 H14 0.9300 . ?
C27 O1 1.452(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C25 H25 0.9300 . ?
C6 C5 1.383(5) . ?
C6 H6 0.9300 . ?
C4 C5 1.389(5) . ?
C4 H4 0.9300 . ?
C10 H10 0.9300 . ?
C12 C13 1.382(6) . ?
C12 H12 0.9300 . ?
C5 H5 0.9300 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C34 C33 1.412(6) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C18 C17 1.377(5) . ?
C18 H18 0.9300 . ?
C13 H13 0.9300 . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 P1 C9 112.57(15) . . ?
N1 P1 C3 111.46(15) . . ?
C9 P1 C3 100.93(15) . . ?
N1 P1 Se1 110.69(10) . . ?
C9 P1 Se1 109.18(11) . . ?
C3 P1 Se1 111.65(11) . . ?
N2 P2 C15 111.99(15) . . ?
N2 P2 C21 110.05(15) . . ?
C15 P2 C21 102.61(15) . . ?
N2 P2 Se2 111.98(11) . . ?
C15 P2 Se2 109.14(11) . . ?
C21 P2 Se2 110.70(11) . . ?
N2 Mg1 N1 83.40(12) . . ?
N2 Mg1 O3 97.36(11) . . ?
N1 Mg1 O3 97.76(11) . . ?
N2 Mg1 O1 99.30(11) . . ?
N1 Mg1 O1 94.85(11) . . ?
O3 Mg1 O1 160.13(11) . . ?
N2 Mg1 O2 134.70(12) . . ?
N1 Mg1 O2 141.90(11) . . ?
O3 Mg1 O2 80.11(10) . . ?
O1 Mg1 O2 80.49(10) . . ?
C34 O2 C31 107.8(3) . . ?
C34 O2 Mg1 126.8(2) . . ?
C31 O2 Mg1 124.9(2) . . ?
C38 O3 C35 109.4(3) . . ?
C38 O3 Mg1 126.1(2) . . ?
C35 O3 Mg1 123.5(2) . . ?
C1 N1 P1 121.0(2) . . ?
C1 N1 Mg1 108.8(2) . . ?
P1 N1 Mg1 126.88(16) . . ?
C4 C3 C8 118.1(3) . . ?
C4 C3 P1 121.9(3) . . ?
C8 C3 P1 119.9(3) . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C21 C22 C23 120.8(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C21 C26 C25 120.4(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C31 C32 C33 106.0(4) . . ?
C31 C32 H32A 110.5 . . ?
C33 C32 H32A 110.5 . . ?
C31 C32 H32B 110.5 . . ?
C33 C32 H32B 110.5 . . ?
H32A C32 H32B 108.7 . . ?
C38 C37 C36 103.0(3) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
C12 C11 C10 120.9(4) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?
C35 C36 C37 102.5(3) . . ?
C35 C36 H36A 111.3 . . ?
C37 C36 H36A 111.3 . . ?
C35 C36 H36B 111.3 . . ?
C37 C36 H36B 111.3 . . ?
H36A C36 H36B 109.2 . . ?
N2 C2 C1 109.0(3) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C22 C21 C26 118.4(3) . . ?
C22 C21 P2 122.2(3) . . ?
C26 C21 P2 119.4(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C17 C16 C15 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
O1 C30 C29 105.7(3) . . ?
O1 C30 H30A 110.6 . . ?
C29 C30 H30A 110.6 . . ?
O1 C30 H30B 110.6 . . ?
C29 C30 H30B 110.6 . . ?
H30A C30 H30B 108.7 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
N1 C1 C2 108.9(3) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
C2 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C29 C28 C27 102.4(3) . . ?
C29 C28 H28A 111.3 . . ?
C27 C28 H28A 111.3 . . ?
C29 C28 H28B 111.3 . . ?
C27 C28 H28B 111.3 . . ?
H28A C28 H28B 109.2 . . ?
C14 C9 C10 119.3(3) . . ?
C14 C9 P1 121.8(3) . . ?
C10 C9 P1 118.8(3) . . ?
C2 N2 P2 118.6(2) . . ?
C2 N2 Mg1 109.2(2) . . ?
P2 N2 Mg1 130.48(17) . . ?
C20 C15 C16 118.5(3) . . ?
C20 C15 P2 121.0(3) . . ?
C16 C15 P2 120.5(3) . . ?
C9 C14 C13 119.9(4) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
O1 C27 C28 105.0(3) . . ?
O1 C27 H27A 110.8 . . ?
C28 C27 H27A 110.8 . . ?
O1 C27 H27B 110.8 . . ?
C28 C27 H27B 110.8 . . ?
H27A C27 H27B 108.8 . . ?
C24 C25 C26 120.5(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 O1 C30 109.4(3) . . ?
C27 O1 Mg1 125.8(2) . . ?
C30 O1 Mg1 124.0(2) . . ?
C5 C6 C7 119.5(3) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C11 C10 C9 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C6 C5 C4 120.3(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C30 C29 C28 103.1(3) . . ?
C30 C29 H29A 111.1 . . ?
C28 C29 H29A 111.1 . . ?
C30 C29 H29B 111.1 . . ?
C28 C29 H29B 111.1 . . ?
H29A C29 H29B 109.1 . . ?
C33 C34 O2 107.9(4) . . ?
C33 C34 H34A 110.1 . . ?
O2 C34 H34A 110.1 . . ?
C33 C34 H34B 110.1 . . ?
O2 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
O2 C31 C32 107.3(3) . . ?
O2 C31 H31A 110.3 . . ?
C32 C31 H31A 110.3 . . ?
O2 C31 H31B 110.3 . . ?
C32 C31 H31B 110.3 . . ?
H31A C31 H31B 108.5 . . ?
C34 C33 C32 109.7(4) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
O3 C35 C36 105.8(3) . . ?
O3 C35 H35A 110.6 . . ?
C36 C35 H35A 110.6 . . ?
O3 C35 H35B 110.6 . . ?
C36 C35 H35B 110.6 . . ?
H35A C35 H35B 108.7 . . ?
O3 C38 C37 105.8(3) . . ?
O3 C38 H38A 110.6 . . ?
C37 C38 H38A 110.6 . . ?
O3 C38 H38B 110.6 . . ?
C37 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C12 C13 C14 120.1(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Mg1 O2 C34 36.0(4) . . . . ?
N1 Mg1 O2 C34 -144.5(3) . . . . ?
O3 Mg1 O2 C34 -54.6(3) . . . . ?
O1 Mg1 O2 C34 129.8(3) . . . . ?
N2 Mg1 O2 C31 -153.0(3) . . . . ?
N1 Mg1 O2 C31 26.4(4) . . . . ?
O3 Mg1 O2 C31 116.4(3) . . . . ?
O1 Mg1 O2 C31 -59.3(3) . . . . ?
N2 Mg1 O3 C38 -0.5(3) . . . . ?
N1 Mg1 O3 C38 -84.8(3) . . . . ?
O1 Mg1 O3 C38 146.3(4) . . . . ?
O2 Mg1 O3 C38 133.7(3) . . . . ?
N2 Mg1 O3 C35 166.9(3) . . . . ?
N1 Mg1 O3 C35 82.6(3) . . . . ?
O1 Mg1 O3 C35 -46.3(5) . . . . ?
O2 Mg1 O3 C35 -58.9(3) . . . . ?
C9 P1 N1 C1 64.3(3) . . . . ?
C3 P1 N1 C1 -48.3(3) . . . . ?
Se1 P1 N1 C1 -173.2(2) . . . . ?
C9 P1 N1 Mg1 -138.94(18) . . . . ?
C3 P1 N1 Mg1 108.5(2) . . . . ?
Se1 P1 N1 Mg1 -16.4(2) . . . . ?
N2 Mg1 N1 C1 -14.2(2) . . . . ?
O3 Mg1 N1 C1 82.4(2) . . . . ?
O1 Mg1 N1 C1 -113.0(2) . . . . ?
O2 Mg1 N1 C1 166.2(2) . . . . ?
N2 Mg1 N1 P1 -173.2(2) . . . . ?
O3 Mg1 N1 P1 -76.7(2) . . . . ?
O1 Mg1 N1 P1 87.94(19) . . . . ?
O2 Mg1 N1 P1 7.2(3) . . . . ?
N1 P1 C3 C4 -102.1(3) . . . . ?
C9 P1 C3 C4 138.1(3) . . . . ?
Se1 P1 C3 C4 22.3(3) . . . . ?
N1 P1 C3 C8 74.3(3) . . . . ?
C9 P1 C3 C8 -45.4(3) . . . . ?
Se1 P1 C3 C8 -161.3(2) . . . . ?
C24 C23 C22 C21 -0.5(7) . . . . ?
C38 C37 C36 C35 36.5(4) . . . . ?
C23 C22 C21 C26 -0.8(6) . . . . ?
C23 C22 C21 P2 -178.4(3) . . . . ?
C25 C26 C21 C22 0.7(5) . . . . ?
C25 C26 C21 P2 178.5(3) . . . . ?
N2 P2 C21 C22 101.0(3) . . . . ?
C15 P2 C21 C22 -18.3(3) . . . . ?
Se2 P2 C21 C22 -134.7(3) . . . . ?
N2 P2 C21 C26 -76.6(3) . . . . ?
C15 P2 C21 C26 164.0(3) . . . . ?
Se2 P2 C21 C26 47.7(3) . . . . ?
C22 C23 C24 C25 1.9(7) . . . . ?
C18 C19 C20 C15 -0.3(6) . . . . ?
C6 C7 C8 C3 0.0(6) . . . . ?
C4 C3 C8 C7 0.2(5) . . . . ?
P1 C3 C8 C7 -176.4(3) . . . . ?
P1 N1 C1 C2 -161.1(2) . . . . ?
Mg1 N1 C1 C2 38.3(3) . . . . ?
N2 C2 C1 N1 -50.8(4) . . . . ?
N1 P1 C9 C14 5.6(3) . . . . ?
C3 P1 C9 C14 124.6(3) . . . . ?
Se1 P1 C9 C14 -117.7(3) . . . . ?
N1 P1 C9 C10 -176.7(3) . . . . ?
C3 P1 C9 C10 -57.7(3) . . . . ?
Se1 P1 C9 C10 60.0(3) . . . . ?
C1 C2 N2 P2 -155.5(2) . . . . ?
C1 C2 N2 Mg1 37.6(3) . . . . ?
C15 P2 N2 C2 71.6(3) . . . . ?
C21 P2 N2 C2 -41.8(3) . . . . ?
Se2 P2 N2 C2 -165.4(2) . . . . ?
C15 P2 N2 Mg1 -124.8(2) . . . . ?
C21 P2 N2 Mg1 121.7(2) . . . . ?
Se2 P2 N2 Mg1 -1.9(2) . . . . ?
N1 Mg1 N2 C2 -13.2(2) . . . . ?
O3 Mg1 N2 C2 -110.3(2) . . . . ?
O1 Mg1 N2 C2 80.6(2) . . . . ?
O2 Mg1 N2 C2 166.39(19) . . . . ?
N1 Mg1 N2 P2 -178.0(2) . . . . ?
O3 Mg1 N2 P2 85.0(2) . . . . ?
O1 Mg1 N2 P2 -84.1(2) . . . . ?
O2 Mg1 N2 P2 1.7(3) . . . . ?
C19 C20 C15 C16 -1.6(5) . . . . ?
C19 C20 C15 P2 178.5(3) . . . . ?
C17 C16 C15 C20 2.0(5) . . . . ?
C17 C16 C15 P2 -178.1(3) . . . . ?
N2 P2 C15 C20 173.9(3) . . . . ?
C21 P2 C15 C20 -68.2(3) . . . . ?
Se2 P2 C15 C20 49.3(3) . . . . ?
N2 P2 C15 C16 -6.1(3) . . . . ?
C21 P2 C15 C16 111.9(3) . . . . ?
Se2 P2 C15 C16 -130.6(3) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
P1 C9 C14 C13 178.3(3) . . . . ?
C29 C28 C27 O1 -32.2(4) . . . . ?
C23 C24 C25 C26 -1.9(6) . . . . ?
C21 C26 C25 C24 0.6(6) . . . . ?
C28 C27 O1 C30 14.1(4) . . . . ?
C28 C27 O1 Mg1 -175.9(2) . . . . ?
C29 C30 O1 C27 10.0(4) . . . . ?
C29 C30 O1 Mg1 -160.3(3) . . . . ?
N2 Mg1 O1 C27 -89.4(3) . . . . ?
N1 Mg1 O1 C27 -5.3(3) . . . . ?
O3 Mg1 O1 C27 124.0(4) . . . . ?
O2 Mg1 O1 C27 136.6(3) . . . . ?
N2 Mg1 O1 C30 79.3(3) . . . . ?
N1 Mg1 O1 C30 163.3(3) . . . . ?
O3 Mg1 O1 C30 -67.4(4) . . . . ?
O2 Mg1 O1 C30 -54.8(3) . . . . ?
C8 C7 C6 C5 0.1(6) . . . . ?
C8 C3 C4 C5 -0.5(5) . . . . ?
P1 C3 C4 C5 176.0(3) . . . . ?
C12 C11 C10 C9 -0.7(6) . . . . ?
C14 C9 C10 C11 0.4(5) . . . . ?
P1 C9 C10 C11 -177.3(3) . . . . ?
C10 C11 C12 C13 0.0(6) . . . . ?
C7 C6 C5 C4 -0.4(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
O1 C30 C29 C28 -30.0(4) . . . . ?
C27 C28 C29 C30 37.8(4) . . . . ?
C31 O2 C34 C33 7.8(6) . . . . ?
Mg1 O2 C34 C33 -180.0(4) . . . . ?
C34 O2 C31 C32 -11.8(5) . . . . ?
Mg1 O2 C31 C32 175.8(4) . . . . ?
C33 C32 C31 O2 11.1(7) . . . . ?
O2 C34 C33 C32 -0.8(8) . . . . ?
C31 C32 C33 C34 -6.5(9) . . . . ?
C38 O3 C35 C36 12.7(5) . . . . ?
Mg1 O3 C35 C36 -156.6(3) . . . . ?
C37 C36 C35 O3 -30.6(4) . . . . ?
C35 O3 C38 C37 10.8(5) . . . . ?
Mg1 O3 C38 C37 179.7(2) . . . . ?
C36 C37 C38 O3 -29.6(4) . . . . ?
C20 C19 C18 C17 1.8(6) . . . . ?
C11 C12 C13 C14 1.0(6) . . . . ?
C9 C14 C13 C12 -1.3(6) . . . . ?
C19 C18 C17 C16 -1.4(6) . . . . ?
C15 C16 C17 C18 -0.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        70.69
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.605
_refine_diff_density_rms         0.076
_database_code_depnum_ccdc_archive 'CCDC 987289'
