# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_L3H
_database_code_depnum_ccdc_archive 'CCDC 1479903'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H33 N2 P Se'
_chemical_formula_sum            'C31 H33 N2 P Se'
_chemical_formula_weight         543.52

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   'P 21/c '

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

_cell_length_a                   13.4929(2)
_cell_length_b                   15.4584(2)
_cell_length_c                   16.6251(4)
_cell_angle_alpha                90
_cell_angle_beta                 123.7580(10)
_cell_angle_gamma                90
_cell_volume                     2882.97(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6288
_cell_measurement_theta_min      3.1947
_cell_measurement_theta_max      70.9910

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1128
_exptl_absorpt_coefficient_mu    2.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74408
_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      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       w/scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10969
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         4.29
_diffrn_reflns_theta_max         71.13
_reflns_number_total             5496
_reflns_number_gt                4603
_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)+(0.0792P)²+1.2358P] 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     SHELXL
_refine_ls_extinction_coef       0.0033(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5496
_refine_ls_number_parameters     321
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1407
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_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 0.56231(3) -0.44379(2) 0.68419(3) 0.07259(18) Uani 1 1 d . . .
P1 P 0.39194(6) -0.44420(4) 0.65869(5) 0.04721(19) Uani 1 1 d . . .
N1 N 0.35050(19) -0.35587(14) 0.68974(15) 0.0539(5) Uani 1 1 d . . .
H1 H 0.2870 -0.3312 0.6434 0.065 Uiso 1 1 calc R . .
N2 N 0.19688(18) -0.22568(13) 0.61762(15) 0.0485(5) Uani 1 1 d . . .
C1 C 0.4030(2) -0.31623(16) 0.77904(17) 0.0477(5) Uani 1 1 d . . .
C2 C 0.5013(3) -0.3525(2) 0.8635(2) 0.0631(7) Uani 1 1 d . . .
H2 H 0.5334 -0.4046 0.8604 0.076 Uiso 1 1 calc R . .
C3 C 0.5500(3) -0.3108(2) 0.9510(2) 0.0747(9) Uani 1 1 d . . .
H3 H 0.6142 -0.3359 1.0066 0.090 Uiso 1 1 calc R . .
C4 C 0.5058(3) -0.2329(2) 0.9578(2) 0.0759(9) Uani 1 1 d . . .
H4 H 0.5401 -0.2052 1.0172 0.091 Uiso 1 1 calc R . .
C5 C 0.4100(3) -0.19663(19) 0.8753(2) 0.0623(7) Uani 1 1 d . . .
H5 H 0.3799 -0.1440 0.8797 0.075 Uiso 1 1 calc R . .
C6 C 0.3571(2) -0.23667(16) 0.78582(17) 0.0464(5) Uani 1 1 d . . .
C7 C 0.2545(2) -0.19448(15) 0.70214(18) 0.0479(5) Uani 1 1 d . . .
H7 H 0.2301 -0.1414 0.7117 0.058 Uiso 1 1 calc R . .
C8 C 0.0961(2) -0.18015(17) 0.54079(19) 0.0507(6) Uani 1 1 d . . .
C9 C 0.1117(3) -0.1274(2) 0.4808(2) 0.0717(8) Uani 1 1 d . . .
C10 C 0.0128(4) -0.0837(4) 0.4079(3) 0.1126(17) Uani 1 1 d . . .
H10 H 0.0214 -0.0460 0.3685 0.135 Uiso 1 1 calc R . .
C11 C -0.0970(4) -0.0943(4) 0.3921(3) 0.1164(17) Uani 1 1 d . . .
H11 H -0.1616 -0.0632 0.3431 0.140 Uiso 1 1 calc R . .
C12 C -0.1126(3) -0.1495(3) 0.4471(3) 0.0885(11) Uani 1 1 d . . .
H12 H -0.1886 -0.1572 0.4341 0.106 Uiso 1 1 calc R . .
C13 C -0.0167(2) -0.1953(2) 0.5232(2) 0.0624(7) Uani 1 1 d . . .
C14 C -0.0355(3) -0.2593(2) 0.5814(3) 0.0831(10) Uani 1 1 d . . .
H14 H 0.0379 -0.2930 0.6209 0.100 Uiso 1 1 calc R . .
C15 C -0.0620(6) -0.2156(4) 0.6480(4) 0.137(2) Uani 1 1 d . . .
H15A H -0.0005 -0.1742 0.6873 0.206 Uiso 1 1 calc R . .
H15B H -0.0650 -0.2581 0.6887 0.206 Uiso 1 1 calc R . .
H15C H -0.1374 -0.1865 0.6105 0.206 Uiso 1 1 calc R . .
C16 C -0.1370(6) -0.3220(4) 0.5140(5) 0.166(3) Uani 1 1 d . . .
H16A H -0.2115 -0.2914 0.4805 0.250 Uiso 1 1 calc R . .
H16B H -0.1399 -0.3679 0.5515 0.250 Uiso 1 1 calc R . .
H16C H -0.1230 -0.3458 0.4678 0.250 Uiso 1 1 calc R . .
C17 C 0.2782(6) -0.0325(4) 0.5084(6) 0.168(3) Uani 1 1 d . . .
H17A H 0.2172 0.0059 0.4617 0.251 Uiso 1 1 calc R . .
H17B H 0.3445 -0.0315 0.5018 0.251 Uiso 1 1 calc R . .
H17C H 0.3042 -0.0140 0.5724 0.251 Uiso 1 1 calc R . .
C18 C 0.2304(3) -0.1210(3) 0.4920(3) 0.0922(12) Uani 1 1 d . . .
H18 H 0.2879 -0.1564 0.5477 0.111 Uiso 1 1 calc R . .
C19 C 0.2234(7) -0.1551(6) 0.4052(8) 0.249(6) Uani 1 1 d . . .
H19A H 0.2146 -0.1077 0.3642 0.374 Uiso 1 1 calc R . .
H19B H 0.1561 -0.1931 0.3701 0.374 Uiso 1 1 calc R . .
H19C H 0.2951 -0.1863 0.4251 0.374 Uiso 1 1 calc R . .
C20 C 0.2721(3) -0.45125(16) 0.5318(2) 0.0547(6) Uani 1 1 d . . .
C21 C 0.1554(3) -0.4308(3) 0.5013(3) 0.0912(13) Uani 1 1 d . . .
H21 H 0.1389 -0.4131 0.5462 0.109 Uiso 1 1 calc R . .
C22 C 0.0649(4) -0.4368(4) 0.4049(3) 0.126(2) Uani 1 1 d . . .
H22 H -0.0123 -0.4212 0.3843 0.151 Uiso 1 1 calc R . .
C23 C 0.0884(5) -0.4657(3) 0.3395(3) 0.1135(16) Uani 1 1 d . . .
H23 H 0.0269 -0.4689 0.2743 0.136 Uiso 1 1 calc R . .
C24 C 0.2005(5) -0.4898(3) 0.3686(3) 0.1002(14) Uani 1 1 d . . .
H24 H 0.2150 -0.5114 0.3238 0.120 Uiso 1 1 calc R . .
C25 C 0.2938(3) -0.4819(2) 0.4657(2) 0.0737(9) Uani 1 1 d . . .
H25 H 0.3708 -0.4976 0.4856 0.088 Uiso 1 1 calc R . .
C26 C 0.3673(2) -0.53395(17) 0.71540(18) 0.0499(6) Uani 1 1 d . . .
C27 C 0.2873(3) -0.5282(2) 0.7428(2) 0.0667(7) Uani 1 1 d . . .
H27 H 0.2507 -0.4757 0.7377 0.080 Uiso 1 1 calc R . .
C28 C 0.2620(3) -0.6000(3) 0.7775(3) 0.0840(10) Uani 1 1 d . . .
H28 H 0.2082 -0.5957 0.7956 0.101 Uiso 1 1 calc R . .
C29 C 0.3155(4) -0.6775(2) 0.7852(3) 0.0817(10) Uani 1 1 d . . .
H29 H 0.2974 -0.7259 0.8080 0.098 Uiso 1 1 calc R . .
C30 C 0.3950(4) -0.6840(2) 0.7598(3) 0.0909(12) Uani 1 1 d . . .
H30 H 0.4314 -0.7368 0.7654 0.109 Uiso 1 1 calc R . .
C31 C 0.4220(3) -0.6127(2) 0.7259(3) 0.0740(9) Uani 1 1 d . . .
H31 H 0.4776 -0.6175 0.7098 0.089 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 2.0930(7) . ?
P1 N1 1.662(2) . ?
P1 C26 1.809(3) . ?
P1 C20 1.813(3) . ?
N1 C1 1.383(3) . ?
N1 H1 0.8600 . ?
N2 C7 1.264(3) . ?
N2 C8 1.430(3) . ?
C1 C2 1.406(3) . ?
C1 C6 1.409(3) . ?
C2 C3 1.377(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.462(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.391(4) . ?
C8 C13 1.402(4) . ?
C9 C10 1.382(5) . ?
C9 C18 1.510(5) . ?
C10 C11 1.364(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.350(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.399(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.500(5) . ?
C14 C15 1.498(6) . ?
C14 C16 1.539(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.473(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.490(8) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C25 1.369(4) . ?
C20 C21 1.396(5) . ?
C21 C22 1.376(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.366(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.360(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.395(5) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C31 1.383(4) . ?
C26 C27 1.388(4) . ?
C27 C28 1.378(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.377(5) . ?
C30 H30 0.9300 . ?
C31 H31 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 C26 106.09(13) . . ?
N1 P1 C20 100.05(11) . . ?
C26 P1 C20 104.90(13) . . ?
N1 P1 Se1 117.11(9) . . ?
C26 P1 Se1 113.33(9) . . ?
C20 P1 Se1 113.86(10) . . ?
C1 N1 P1 129.59(17) . . ?
C1 N1 H1 115.2 . . ?
P1 N1 H1 115.2 . . ?
C7 N2 C8 119.8(2) . . ?
N1 C1 C2 122.1(2) . . ?
N1 C1 C6 119.1(2) . . ?
C2 C1 C6 118.7(2) . . ?
C3 C2 C1 120.0(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 121.4(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
C4 C5 C6 121.6(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.2(2) . . ?
C5 C6 C7 118.2(2) . . ?
C1 C6 C7 122.6(2) . . ?
N2 C7 C6 124.1(2) . . ?
N2 C7 H7 118.0 . . ?
C6 C7 H7 118.0 . . ?
C9 C8 C13 121.9(3) . . ?
C9 C8 N2 118.8(2) . . ?
C13 C8 N2 119.2(2) . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C18 121.1(3) . . ?
C8 C9 C18 121.5(3) . . ?
C11 C10 C9 121.7(4) . . ?
C11 C10 H10 119.1 . . ?
C9 C10 H10 119.1 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C8 117.1(3) . . ?
C12 C13 C14 120.9(3) . . ?
C8 C13 C14 121.9(3) . . ?
C15 C14 C13 112.0(4) . . ?
C15 C14 C16 109.9(4) . . ?
C13 C14 C16 110.2(4) . . ?
C15 C14 H14 108.2 . . ?
C13 C14 H14 108.2 . . ?
C16 C14 H14 108.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 107.0(5) . . ?
C17 C18 C9 114.2(4) . . ?
C19 C18 C9 111.5(4) . . ?
C17 C18 H18 108.0 . . ?
C19 C18 H18 108.0 . . ?
C9 C18 H18 108.0 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 119.3(3) . . ?
C25 C20 P1 120.3(2) . . ?
C21 C20 P1 120.3(2) . . ?
C22 C21 C20 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C23 C22 C21 120.1(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C24 C23 C22 120.7(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 119.9(4) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C20 C25 C24 120.0(4) . . ?
C20 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C31 C26 C27 118.2(3) . . ?
C31 C26 P1 120.1(2) . . ?
C27 C26 P1 121.6(2) . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C29 C28 C27 120.3(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C30 C29 C28 120.2(3) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.2(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 120.9(3) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C26 P1 N1 C1 69.1(3) . . . . ?
C20 P1 N1 C1 178.0(3) . . . . ?
Se1 P1 N1 C1 -58.5(3) . . . . ?
P1 N1 C1 C2 -5.4(4) . . . . ?
P1 N1 C1 C6 174.2(2) . . . . ?
N1 C1 C2 C3 -179.6(3) . . . . ?
C6 C1 C2 C3 0.7(5) . . . . ?
C1 C2 C3 C4 -1.1(6) . . . . ?
C2 C3 C4 C5 0.7(6) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C1 -0.4(5) . . . . ?
C4 C5 C6 C7 179.0(3) . . . . ?
N1 C1 C6 C5 -179.7(3) . . . . ?
C2 C1 C6 C5 0.0(4) . . . . ?
N1 C1 C6 C7 0.9(4) . . . . ?
C2 C1 C6 C7 -179.4(3) . . . . ?
C8 N2 C7 C6 178.7(2) . . . . ?
C5 C6 C7 N2 -178.0(3) . . . . ?
C1 C6 C7 N2 1.4(4) . . . . ?
C7 N2 C8 C9 96.7(3) . . . . ?
C7 N2 C8 C13 -88.4(3) . . . . ?
C13 C8 C9 C10 5.9(6) . . . . ?
N2 C8 C9 C10 -179.4(4) . . . . ?
C13 C8 C9 C18 -171.5(3) . . . . ?
N2 C8 C9 C18 3.2(5) . . . . ?
C8 C9 C10 C11 -2.8(8) . . . . ?
C18 C9 C10 C11 174.7(5) . . . . ?
C9 C10 C11 C12 -1.1(10) . . . . ?
C10 C11 C12 C13 1.9(9) . . . . ?
C11 C12 C13 C8 1.1(6) . . . . ?
C11 C12 C13 C14 -177.5(5) . . . . ?
C9 C8 C13 C12 -5.1(5) . . . . ?
N2 C8 C13 C12 -179.8(3) . . . . ?
C9 C8 C13 C14 173.5(3) . . . . ?
N2 C8 C13 C14 -1.2(4) . . . . ?
C12 C13 C14 C15 -72.9(5) . . . . ?
C8 C13 C14 C15 108.5(4) . . . . ?
C12 C13 C14 C16 49.8(5) . . . . ?
C8 C13 C14 C16 -128.8(4) . . . . ?
C10 C9 C18 C17 59.7(7) . . . . ?
C8 C9 C18 C17 -123.0(5) . . . . ?
C10 C9 C18 C19 -61.7(7) . . . . ?
C8 C9 C18 C19 115.6(6) . . . . ?
N1 P1 C20 C25 145.9(3) . . . . ?
C26 P1 C20 C25 -104.3(3) . . . . ?
Se1 P1 C20 C25 20.2(3) . . . . ?
N1 P1 C20 C21 -38.2(3) . . . . ?
C26 P1 C20 C21 71.6(3) . . . . ?
Se1 P1 C20 C21 -164.0(3) . . . . ?
C25 C20 C21 C22 -3.7(6) . . . . ?
P1 C20 C21 C22 -179.6(4) . . . . ?
C20 C21 C22 C23 2.3(9) . . . . ?
C21 C22 C23 C24 0.8(9) . . . . ?
C22 C23 C24 C25 -2.4(8) . . . . ?
C21 C20 C25 C24 2.1(6) . . . . ?
P1 C20 C25 C24 178.0(3) . . . . ?
C23 C24 C25 C20 0.9(7) . . . . ?
N1 P1 C26 C31 -162.4(3) . . . . ?
C20 P1 C26 C31 92.3(3) . . . . ?
Se1 P1 C26 C31 -32.5(3) . . . . ?
N1 P1 C26 C27 22.5(3) . . . . ?
C20 P1 C26 C27 -82.9(3) . . . . ?
Se1 P1 C26 C27 152.3(2) . . . . ?
C31 C26 C27 C28 -1.4(5) . . . . ?
P1 C26 C27 C28 173.9(3) . . . . ?
C26 C27 C28 C29 0.1(6) . . . . ?
C27 C28 C29 C30 0.7(6) . . . . ?
C28 C29 C30 C31 -0.1(7) . . . . ?
C29 C30 C31 C26 -1.2(7) . . . . ?
C27 C26 C31 C30 1.9(5) . . . . ?
P1 C26 C31 C30 -173.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        71.13
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.056
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 1479904'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;

_audit_creation_date             2015-03-12T15:31:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C41 H58 Ca N3 O P Se Si2'
_chemical_formula_sum            'C41 H58 Ca N3 O P Se Si2'
_chemical_formula_weight         815.09
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.204(4)
_cell_length_b                   16.193(7)
_cell_length_c                   17.708(7)
_cell_angle_alpha                65.515(14)
_cell_angle_beta                 85.943(12)
_cell_angle_gamma                73.318(14)
_cell_volume                     2546.8(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2479
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      21.77
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             860
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.547
_exptl_absorpt_correction_T_max  0.768


#----------------------------------------------------------------------------#
#                   SQUEEZE RESULTS                                          #
#----------------------------------------------------------------------------#

# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.010 0.000 0.000 523 61 ' '
_platon_squeeze_details          ?

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_detector                 'CCD plate'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_number            10155
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.95
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.966
_reflns_number_total             10155
_reflns_number_gt                6896
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  
;
          WinGX publication routines (Farrugia, 2012),
          CRYSCALc (T. Roisnel, local program, 2014)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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 > 2sigma(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)+(0.1791P)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_number_reflns         10155
_refine_ls_number_parameters     461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1289
_refine_ls_R_factor_gt           0.0879
_refine_ls_wR_factor_ref         0.2821
_refine_ls_wR_factor_gt          0.2587
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         3.377
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.145

# End of res file
#----------------------------------------------------------------------------#

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


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
Ca1 Ca 0.29825(11) 0.68069(8) 0.69570(7) 0.0239(3) Uani 1 1 d . . .
Se1 Se 0.07263(5) 0.81960(4) 0.56654(4) 0.0268(2) Uani 1 1 d . . .
N1 N 0.3225(5) 0.5189(3) 0.7498(3) 0.0300(11) Uani 1 1 d . . .
Si1 Si 0.48171(18) 0.44301(11) 0.76153(11) 0.0336(4) Uani 1 1 d . . .
C2 C 0.6103(7) 0.5122(5) 0.7244(5) 0.0444(17) Uani 1 1 d . . .
H2A H 0.5901 0.5543 0.6653 0.067 Uiso 1 1 calc R . .
H2B H 0.7025 0.4685 0.7322 0.067 Uiso 1 1 calc R . .
H2C H 0.6053 0.55 0.7563 0.067 Uiso 1 1 calc R . .
C3 C 0.5081(8) 0.3713(5) 0.6979(5) 0.055(2) Uani 1 1 d . . .
H3A H 0.4606 0.3222 0.7224 0.082 Uiso 1 1 calc R . .
H3B H 0.6062 0.3416 0.6975 0.082 Uiso 1 1 calc R . .
H3C H 0.4711 0.4128 0.6409 0.082 Uiso 1 1 calc R . .
C4 C 0.5366(10) 0.3546(6) 0.8702(5) 0.072(3) Uani 1 1 d . . .
H4A H 0.5322 0.3876 0.9063 0.107 Uiso 1 1 calc R . .
H4B H 0.6308 0.316 0.8718 0.107 Uiso 1 1 calc R . .
H4C H 0.4756 0.3137 0.8897 0.107 Uiso 1 1 calc R . .
Si2 Si 0.17681(18) 0.48478(12) 0.77237(11) 0.0335(4) Uani 1 1 d . . .
C5 C 0.1618(10) 0.3948(7) 0.7343(7) 0.081(3) Uani 1 1 d . . .
H5A H 0.1836 0.4151 0.6757 0.122 Uiso 1 1 calc R . .
H5B H 0.068 0.3894 0.7401 0.122 Uiso 1 1 calc R . .
H5C H 0.226 0.3333 0.7673 0.122 Uiso 1 1 calc R . .
C6 C 0.1487(9) 0.4308(7) 0.8871(4) 0.063(2) Uani 1 1 d . . .
H6A H 0.2255 0.3745 0.9152 0.095 Uiso 1 1 calc R . .
H6B H 0.0632 0.4128 0.8953 0.095 Uiso 1 1 calc R . .
H6C H 0.1429 0.477 0.9103 0.095 Uiso 1 1 calc R . .
C7 C 0.0246(8) 0.5851(7) 0.7267(6) 0.065(2) Uani 1 1 d . . .
H7A H 0.0274 0.6361 0.7422 0.098 Uiso 1 1 calc R . .
H7B H -0.0577 0.5651 0.7474 0.098 Uiso 1 1 calc R . .
H7C H 0.0227 0.6079 0.6661 0.098 Uiso 1 1 calc R . .
O11 O 0.1839(4) 0.7177(3) 0.8049(2) 0.0362(10) Uani 1 1 d . . .
C12 C 0.2202(11) 0.6681(7) 0.8913(5) 0.081(3) Uani 1 1 d . . .
H12A H 0.3085 0.6757 0.9029 0.097 Uiso 1 1 calc R . .
H12B H 0.2323 0.5998 0.9083 0.097 Uiso 1 1 calc R . .
C13 C 0.1162(12) 0.7030(8) 0.9389(6) 0.093(3) Uani 1 1 d . . .
H13A H 0.1567 0.7034 0.9878 0.112 Uiso 1 1 calc R . .
H13B H 0.0497 0.6654 0.9573 0.112 Uiso 1 1 calc R . .
C14 C 0.0493(10) 0.8049(8) 0.8735(6) 0.083(3) Uani 1 1 d . . .
H14A H -0.0493 0.8265 0.8825 0.099 Uiso 1 1 calc R . .
H14B H 0.0954 0.8499 0.8761 0.099 Uiso 1 1 calc R . .
C15 C 0.0684(8) 0.7970(5) 0.7924(5) 0.0479(18) Uani 1 1 d . . .
H15A H -0.014 0.7875 0.7748 0.058 Uiso 1 1 calc R . .
H15B H 0.085 0.8552 0.749 0.058 Uiso 1 1 calc R . .
N21 N 0.4680(4) 0.7641(3) 0.6995(3) 0.0234(10) Uani 1 1 d . . .
C22 C 0.4585(6) 0.8030(4) 0.7615(4) 0.0271(13) Uani 1 1 d . . .
C23 C 0.5385(7) 0.7482(4) 0.8375(4) 0.0351(14) Uani 1 1 d . . .
C24 C 0.5222(8) 0.7837(5) 0.8977(4) 0.0431(16) Uani 1 1 d . . .
H24 H 0.573 0.7478 0.9496 0.052 Uiso 1 1 calc R . .
C25 C 0.4299(8) 0.8734(6) 0.8816(4) 0.0492(18) Uani 1 1 d . . .
H25 H 0.4177 0.8973 0.9232 0.059 Uiso 1 1 calc R . .
C26 C 0.3566(7) 0.9273(5) 0.8055(4) 0.0443(17) Uani 1 1 d . . .
H26 H 0.2974 0.9886 0.7948 0.053 Uiso 1 1 calc R . .
C27 C 0.3692(6) 0.8922(4) 0.7443(4) 0.0286(13) Uani 1 1 d . . .
C28 C 0.6464(9) 0.6522(5) 0.8550(5) 0.056(2) Uani 1 1 d . . .
H28 H 0.6525 0.6428 0.8024 0.068 Uiso 1 1 calc R . .
C29 C 0.7917(9) 0.6542(7) 0.8761(6) 0.071(2) Uani 1 1 d . . .
H29A H 0.782 0.6951 0.9055 0.107 Uiso 1 1 calc R . .
H29B H 0.838 0.6788 0.8246 0.107 Uiso 1 1 calc R . .
H29C H 0.846 0.5899 0.9115 0.107 Uiso 1 1 calc R . .
C30 C 0.6082(10) 0.5676(6) 0.9222(6) 0.081(3) Uani 1 1 d . . .
H30A H 0.582 0.5804 0.9714 0.122 Uiso 1 1 calc R . .
H30B H 0.687 0.5111 0.9371 0.122 Uiso 1 1 calc R . .
H30C H 0.5311 0.5569 0.9012 0.122 Uiso 1 1 calc R . .
C31 C 0.2939(6) 0.9531(4) 0.6588(4) 0.0317(13) Uani 1 1 d . . .
H31 H 0.2688 0.9099 0.6388 0.038 Uiso 1 1 calc R . .
C32 C 0.1614(7) 1.0276(5) 0.6596(5) 0.0459(17) Uani 1 1 d . . .
H32A H 0.1043 0.9973 0.703 0.069 Uiso 1 1 calc R . .
H32B H 0.1112 1.0567 0.6054 0.069 Uiso 1 1 calc R . .
H32C H 0.1841 1.0765 0.6708 0.069 Uiso 1 1 calc R . .
C33 C 0.3874(6) 1.0035(4) 0.5955(4) 0.0385(15) Uani 1 1 d . . .
H33A H 0.4109 1.0481 0.6126 0.058 Uiso 1 1 calc R . .
H33B H 0.3394 1.038 0.5405 0.058 Uiso 1 1 calc R . .
H33C H 0.4713 0.9565 0.5932 0.058 Uiso 1 1 calc R . .
C34 C 0.5700(6) 0.7726(4) 0.6538(3) 0.0245(12) Uani 1 1 d . . .
H34 H 0.6315 0.7991 0.6677 0.029 Uiso 1 1 calc R . .
C35 C 0.6062(6) 0.7472(4) 0.5826(3) 0.0241(12) Uani 1 1 d . . .
C36 C 0.7422(6) 0.7427(4) 0.5589(4) 0.0313(14) Uani 1 1 d . . .
H36 H 0.8023 0.7536 0.5901 0.038 Uiso 1 1 calc R . .
C37 C 0.7900(6) 0.7229(4) 0.4919(4) 0.0333(14) Uani 1 1 d . . .
H37 H 0.8828 0.7176 0.4779 0.04 Uiso 1 1 calc R . .
C38 C 0.6977(6) 0.7106(4) 0.4445(4) 0.0324(14) Uani 1 1 d . . .
H38 H 0.7282 0.6976 0.3976 0.039 Uiso 1 1 calc R . .
C39 C 0.5646(6) 0.7174(4) 0.4654(4) 0.0273(13) Uani 1 1 d . . .
H39 H 0.5043 0.7105 0.4314 0.033 Uiso 1 1 calc R . .
C40 C 0.5137(5) 0.7342(4) 0.5346(4) 0.0261(13) Uani 1 1 d . . .
N41 N 0.3784(4) 0.7405(3) 0.5584(3) 0.0194(9) Uani 1 1 d . . .
P1 P 0.24410(13) 0.78671(9) 0.49557(9) 0.0193(3) Uani 1 1 d . . .
C51 C 0.2560(5) 0.8921(4) 0.4042(3) 0.0215(11) Uani 1 1 d . . .
C52 C 0.2124(5) 0.9793(4) 0.4088(4) 0.0265(12) Uani 1 1 d . . .
H52 H 0.1707 0.9843 0.457 0.032 Uiso 1 1 calc R . .
C53 C 0.2300(6) 1.0593(4) 0.3426(4) 0.0358(15) Uani 1 1 d . . .
H53 H 0.2009 1.1188 0.346 0.043 Uiso 1 1 calc R . .
C54 C 0.2888(6) 1.0532(4) 0.2724(4) 0.0366(15) Uani 1 1 d . . .
H54 H 0.3012 1.1083 0.2278 0.044 Uiso 1 1 calc R . .
C55 C 0.3301(7) 0.9675(5) 0.2664(4) 0.0383(15) Uani 1 1 d . . .
H55 H 0.3686 0.9638 0.2171 0.046 Uiso 1 1 calc R . .
C56 C 0.3153(6) 0.8858(4) 0.3328(4) 0.0326(14) Uani 1 1 d . . .
H56 H 0.3456 0.8263 0.3293 0.039 Uiso 1 1 calc R . .
C57 C 0.2142(5) 0.7058(4) 0.4558(4) 0.0255(12) Uani 1 1 d . . .
C58 C 0.1212(6) 0.7383(4) 0.3886(4) 0.0304(13) Uani 1 1 d . . .
H58 H 0.0808 0.8042 0.358 0.036 Uiso 1 1 calc R . .
C59 C 0.0881(7) 0.6723(6) 0.3667(5) 0.0474(19) Uani 1 1 d . . .
H59 H 0.0236 0.6936 0.3217 0.057 Uiso 1 1 calc R . .
C60 C 0.1489(8) 0.5768(5) 0.4103(5) 0.050(2) Uani 1 1 d . . .
H60 H 0.1276 0.5324 0.3947 0.06 Uiso 1 1 calc R . .
C61 C 0.2387(9) 0.5464(5) 0.4752(5) 0.055(2) Uani 1 1 d . . .
H61 H 0.2799 0.4805 0.5053 0.067 Uiso 1 1 calc R . .
C62 C 0.2716(8) 0.6099(5) 0.4985(4) 0.0436(17) Uani 1 1 d . . .
H62 H 0.3345 0.5871 0.5446 0.052 Uiso 1 1 calc R . .





#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.329(5) . ?
Ca1 O11 2.387(4) . ?
Ca1 N41 2.396(4) . ?
Ca1 N21 2.502(5) . ?
Ca1 Se1 3.0164(16) . ?
Ca1 P1 3.240(2) . ?
Ca1 Si2 3.448(2) . ?
Ca1 Si1 3.483(2) . ?
Se1 P1 2.1525(15) . ?
N1 Si2 1.697(5) . ?
N1 Si1 1.698(5) . ?
Si1 C4 1.864(8) . ?
Si1 C2 1.876(7) . ?
Si1 C3 1.885(7) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
Si2 C7 1.829(9) . ?
Si2 C5 1.885(8) . ?
Si2 C6 1.887(7) . ?
C5 H5A 0.98 . ?
C5 H5B 0.98 . ?
C5 H5C 0.98 . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
O11 C12 1.419(10) . ?
O11 C15 1.421(8) . ?
C12 C13 1.442(13) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C14 1.553(14) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 C15 1.489(11) . ?
C14 H14A 0.99 . ?
C14 H14B 0.99 . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
N21 C34 1.276(7) . ?
N21 C22 1.460(7) . ?
C22 C27 1.389(8) . ?
C22 C23 1.420(9) . ?
C23 C24 1.387(9) . ?
C23 C28 1.546(10) . ?
C24 C25 1.410(10) . ?
C24 H24 0.95 . ?
C25 C26 1.389(10) . ?
C25 H25 0.95 . ?
C26 C27 1.402(8) . ?
C26 H26 0.95 . ?
C27 C31 1.532(8) . ?
C28 C30 1.529(11) . ?
C28 C29 1.567(12) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.536(8) . ?
C31 C33 1.540(9) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.473(7) . ?
C34 H34 0.95 . ?
C35 C36 1.411(8) . ?
C35 C40 1.426(8) . ?
C36 C37 1.376(8) . ?
C36 H36 0.95 . ?
C37 C38 1.411(9) . ?
C37 H37 0.95 . ?
C38 C39 1.367(8) . ?
C38 H38 0.95 . ?
C39 C40 1.398(8) . ?
C39 H39 0.95 . ?
C40 N41 1.402(7) . ?
N41 P1 1.616(4) . ?
P1 C57 1.825(5) . ?
P1 C51 1.829(6) . ?
C51 C52 1.389(7) . ?
C51 C56 1.392(8) . ?
C52 C53 1.388(8) . ?
C52 H52 0.95 . ?
C53 C54 1.369(9) . ?
C53 H53 0.95 . ?
C54 C55 1.378(9) . ?
C54 H54 0.95 . ?
C55 C56 1.398(8) . ?
C55 H55 0.95 . ?
C56 H56 0.95 . ?
C57 C62 1.376(8) . ?
C57 C58 1.395(8) . ?
C58 C59 1.406(8) . ?
C58 H58 0.95 . ?
C59 C60 1.378(11) . ?
C59 H59 0.95 . ?
C60 C61 1.352(11) . ?
C60 H60 0.95 . ?
C61 C62 1.381(9) . ?
C61 H61 0.95 . ?
C62 H62 0.95 . ?


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 Ca1 O11 100.26(16) . . ?
N1 Ca1 N41 112.92(16) . . ?
O11 Ca1 N41 146.61(15) . . ?
N1 Ca1 N21 129.02(17) . . ?
O11 Ca1 N21 89.09(15) . . ?
N41 Ca1 N21 73.23(15) . . ?
N1 Ca1 Se1 120.66(13) . . ?
O11 Ca1 Se1 93.43(12) . . ?
N41 Ca1 Se1 67.01(11) . . ?
N21 Ca1 Se1 108.44(11) . . ?
N1 Ca1 P1 113.94(13) . . ?
O11 Ca1 P1 131.62(12) . . ?
N41 Ca1 P1 28.64(10) . . ?
N21 Ca1 P1 94.33(11) . . ?
Se1 Ca1 P1 40.04(3) . . ?
N1 Ca1 Si2 26.00(13) . . ?
O11 Ca1 Si2 86.28(11) . . ?
N41 Ca1 Si2 122.52(11) . . ?
N21 Ca1 Si2 151.22(12) . . ?
Se1 Ca1 Si2 100.19(5) . . ?
P1 Ca1 Si2 109.87(5) . . ?
N1 Ca1 Si1 25.27(13) . . ?
O11 Ca1 Si1 113.07(12) . . ?
N41 Ca1 Si1 99.10(11) . . ?
N21 Ca1 Si1 105.76(11) . . ?
Se1 Ca1 Si1 136.64(5) . . ?
P1 Ca1 Si1 112.24(5) . . ?
Si2 Ca1 Si1 51.26(5) . . ?
P1 Se1 Ca1 75.59(5) . . ?
Si2 N1 Si1 124.0(3) . . ?
Si2 N1 Ca1 117.0(2) . . ?
Si1 N1 Ca1 118.9(2) . . ?
N1 Si1 C4 114.8(3) . . ?
N1 Si1 C2 109.3(3) . . ?
C4 Si1 C2 107.6(4) . . ?
N1 Si1 C3 114.8(3) . . ?
C4 Si1 C3 105.1(4) . . ?
C2 Si1 C3 104.5(3) . . ?
C4 Si1 Ca1 127.5(3) . . ?
C2 Si1 Ca1 73.5(2) . . ?
C3 Si1 Ca1 125.9(3) . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 Si2 C7 111.5(3) . . ?
N1 Si2 C5 115.7(3) . . ?
C7 Si2 C5 104.9(4) . . ?
N1 Si2 C6 114.1(3) . . ?
C7 Si2 C6 105.2(4) . . ?
C5 Si2 C6 104.4(4) . . ?
C7 Si2 Ca1 75.4(3) . . ?
C5 Si2 Ca1 135.8(3) . . ?
C6 Si2 Ca1 118.4(3) . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C12 O11 C15 108.6(5) . . ?
C12 O11 Ca1 127.0(4) . . ?
C15 O11 Ca1 124.3(4) . . ?
O11 C12 C13 110.9(8) . . ?
O11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
O11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108 . . ?
C12 C13 C14 100.8(8) . . ?
C12 C13 H13A 111.6 . . ?
C14 C13 H13A 111.6 . . ?
C12 C13 H13B 111.6 . . ?
C14 C13 H13B 111.6 . . ?
H13A C13 H13B 109.4 . . ?
C15 C14 C13 104.2(7) . . ?
C15 C14 H14A 110.9 . . ?
C13 C14 H14A 110.9 . . ?
C15 C14 H14B 110.9 . . ?
C13 C14 H14B 110.9 . . ?
H14A C14 H14B 108.9 . . ?
O11 C15 C14 106.4(6) . . ?
O11 C15 H15A 110.4 . . ?
C14 C15 H15A 110.4 . . ?
O11 C15 H15B 110.4 . . ?
C14 C15 H15B 110.4 . . ?
H15A C15 H15B 108.6 . . ?
C34 N21 C22 114.8(4) . . ?
C34 N21 Ca1 125.7(3) . . ?
C22 N21 Ca1 119.5(3) . . ?
C27 C22 C23 122.2(5) . . ?
C27 C22 N21 118.5(5) . . ?
C23 C22 N21 119.3(5) . . ?
C24 C23 C22 118.6(6) . . ?
C24 C23 C28 118.6(6) . . ?
C22 C23 C28 122.8(5) . . ?
C23 C24 C25 119.7(6) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C26 C25 C24 120.7(6) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.7(6) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 118.1(6) . . ?
C22 C27 C31 120.9(5) . . ?
C26 C27 C31 120.9(5) . . ?
C30 C28 C23 113.8(7) . . ?
C30 C28 C29 110.7(7) . . ?
C23 C28 C29 111.1(6) . . ?
C30 C28 H28 107 . . ?
C23 C28 H28 107 . . ?
C29 C28 H28 107 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C32 113.9(5) . . ?
C27 C31 C33 111.0(5) . . ?
C32 C31 C33 108.6(5) . . ?
C27 C31 H31 107.7 . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 129.4(5) . . ?
N21 C34 H34 115.3 . . ?
C35 C34 H34 115.3 . . ?
C36 C35 C40 119.7(5) . . ?
C36 C35 C34 114.9(5) . . ?
C40 C35 C34 125.3(5) . . ?
C37 C36 C35 121.7(6) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C36 C37 C38 118.3(5) . . ?
C36 C37 H37 120.9 . . ?
C38 C37 H37 120.9 . . ?
C39 C38 C37 120.6(5) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 122.8(6) . . ?
C38 C39 H39 118.6 . . ?
C40 C39 H39 118.6 . . ?
C39 C40 N41 124.2(5) . . ?
C39 C40 C35 117.0(5) . . ?
N41 C40 C35 118.8(5) . . ?
C40 N41 P1 125.5(4) . . ?
C40 N41 Ca1 128.4(4) . . ?
P1 N41 Ca1 106.1(2) . . ?
N41 P1 C57 112.9(2) . . ?
N41 P1 C51 112.3(2) . . ?
C57 P1 C51 106.0(3) . . ?
N41 P1 Se1 106.26(17) . . ?
C57 P1 Se1 108.02(18) . . ?
C51 P1 Se1 111.33(17) . . ?
N41 P1 Ca1 45.27(16) . . ?
C57 P1 Ca1 109.76(19) . . ?
C51 P1 Ca1 143.41(17) . . ?
Se1 P1 Ca1 64.36(5) . . ?
C52 C51 C56 119.7(5) . . ?
C52 C51 P1 118.6(4) . . ?
C56 C51 P1 121.5(4) . . ?
C53 C52 C51 119.7(5) . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.6 . . ?
C52 C53 H53 119.6 . . ?
C53 C54 C55 120.2(5) . . ?
C53 C54 H54 119.9 . . ?
C55 C54 H54 119.9 . . ?
C54 C55 C56 120.1(6) . . ?
C54 C55 H55 120 . . ?
C56 C55 H55 120 . . ?
C51 C56 C55 119.6(5) . . ?
C51 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C62 C57 C58 119.0(5) . . ?
C62 C57 P1 119.5(5) . . ?
C58 C57 P1 121.0(4) . . ?
C57 C58 C59 119.1(6) . . ?
C57 C58 H58 120.4 . . ?
C59 C58 H58 120.4 . . ?
C60 C59 C58 120.3(7) . . ?
C60 C59 H59 119.9 . . ?
C58 C59 H59 119.9 . . ?
C61 C60 C59 119.9(6) . . ?
C61 C60 H60 120.1 . . ?
C59 C60 H60 120.1 . . ?
C60 C61 C62 120.9(7) . . ?
C60 C61 H61 119.6 . . ?
C62 C61 H61 119.6 . . ?
C57 C62 C61 120.8(7) . . ?
C57 C62 H62 119.6 . . ?
C61 C62 H62 119.6 . . ?


loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ca1 Se1 P1 -91.60(14) . . . . ?
O11 Ca1 Se1 P1 164.34(11) . . . . ?
N41 Ca1 Se1 P1 12.31(11) . . . . ?
N21 Ca1 Se1 P1 74.15(12) . . . . ?
Si2 Ca1 Se1 P1 -108.84(5) . . . . ?
Si1 Ca1 Se1 P1 -66.22(7) . . . . ?
O11 Ca1 N1 Si2 58.5(3) . . . . ?
N41 Ca1 N1 Si2 -117.7(3) . . . . ?
N21 Ca1 N1 Si2 155.8(2) . . . . ?
Se1 Ca1 N1 Si2 -41.7(3) . . . . ?
P1 Ca1 N1 Si2 -86.4(3) . . . . ?
Si1 Ca1 N1 Si2 -178.1(5) . . . . ?
O11 Ca1 N1 Si1 -123.3(3) . . . . ?
N41 Ca1 N1 Si1 60.4(3) . . . . ?
N21 Ca1 N1 Si1 -26.1(4) . . . . ?
Se1 Ca1 N1 Si1 136.4(2) . . . . ?
P1 Ca1 N1 Si1 91.7(3) . . . . ?
Si2 Ca1 N1 Si1 178.1(5) . . . . ?
Si2 N1 Si1 C4 -61.7(5) . . . . ?
Ca1 N1 Si1 C4 120.3(4) . . . . ?
Si2 N1 Si1 C2 177.3(3) . . . . ?
Ca1 N1 Si1 C2 -0.7(4) . . . . ?
Si2 N1 Si1 C3 60.4(5) . . . . ?
Ca1 N1 Si1 C3 -117.6(3) . . . . ?
Si2 N1 Si1 Ca1 178.0(5) . . . . ?
O11 Ca1 Si1 N1 63.3(3) . . . . ?
N41 Ca1 Si1 N1 -125.8(3) . . . . ?
N21 Ca1 Si1 N1 159.2(3) . . . . ?
Se1 Ca1 Si1 N1 -59.7(3) . . . . ?
P1 Ca1 Si1 N1 -99.2(3) . . . . ?
Si2 Ca1 Si1 N1 -1.0(3) . . . . ?
N1 Ca1 Si1 C4 -80.9(5) . . . . ?
O11 Ca1 Si1 C4 -17.5(4) . . . . ?
N41 Ca1 Si1 C4 153.4(4) . . . . ?
N21 Ca1 Si1 C4 78.3(4) . . . . ?
Se1 Ca1 Si1 C4 -140.6(4) . . . . ?
P1 Ca1 Si1 C4 179.9(4) . . . . ?
Si2 Ca1 Si1 C4 -81.9(4) . . . . ?
N1 Ca1 Si1 C2 179.4(4) . . . . ?
O11 Ca1 Si1 C2 -117.3(3) . . . . ?
N41 Ca1 Si1 C2 53.6(3) . . . . ?
N21 Ca1 Si1 C2 -21.4(3) . . . . ?
Se1 Ca1 Si1 C2 119.6(2) . . . . ?
P1 Ca1 Si1 C2 80.1(2) . . . . ?
Si2 Ca1 Si1 C2 178.3(3) . . . . ?
N1 Ca1 Si1 C3 83.2(4) . . . . ?
O11 Ca1 Si1 C3 146.6(3) . . . . ?
N41 Ca1 Si1 C3 -42.5(3) . . . . ?
N21 Ca1 Si1 C3 -117.6(3) . . . . ?
Se1 Ca1 Si1 C3 23.5(3) . . . . ?
P1 Ca1 Si1 C3 -16.0(3) . . . . ?
Si2 Ca1 Si1 C3 82.2(3) . . . . ?
Si1 N1 Si2 C7 -164.7(4) . . . . ?
Ca1 N1 Si2 C7 13.3(4) . . . . ?
Si1 N1 Si2 C5 -44.9(6) . . . . ?
Ca1 N1 Si2 C5 133.1(4) . . . . ?
Si1 N1 Si2 C6 76.3(5) . . . . ?
Ca1 N1 Si2 C6 -105.7(4) . . . . ?
Si1 N1 Si2 Ca1 -178.0(5) . . . . ?
O11 Ca1 Si2 N1 -122.7(3) . . . . ?
N41 Ca1 Si2 N1 75.3(3) . . . . ?
N21 Ca1 Si2 N1 -41.5(4) . . . . ?
Se1 Ca1 Si2 N1 144.4(3) . . . . ?
P1 Ca1 Si2 N1 104.1(3) . . . . ?
Si1 Ca1 Si2 N1 1.0(3) . . . . ?
N1 Ca1 Si2 C7 -167.2(4) . . . . ?
O11 Ca1 Si2 C7 70.1(3) . . . . ?
N41 Ca1 Si2 C7 -91.9(3) . . . . ?
N21 Ca1 Si2 C7 151.4(4) . . . . ?
Se1 Ca1 Si2 C7 -22.7(3) . . . . ?
P1 Ca1 Si2 C7 -63.1(3) . . . . ?
Si1 Ca1 Si2 C7 -166.2(3) . . . . ?
N1 Ca1 Si2 C5 -70.7(6) . . . . ?
O11 Ca1 Si2 C5 166.6(5) . . . . ?
N41 Ca1 Si2 C5 4.6(5) . . . . ?
N21 Ca1 Si2 C5 -112.1(5) . . . . ?
Se1 Ca1 Si2 C5 73.8(5) . . . . ?
P1 Ca1 Si2 C5 33.4(5) . . . . ?
Si1 Ca1 Si2 C5 -69.6(5) . . . . ?
N1 Ca1 Si2 C6 93.1(4) . . . . ?
O11 Ca1 Si2 C6 -29.6(3) . . . . ?
N41 Ca1 Si2 C6 168.4(3) . . . . ?
N21 Ca1 Si2 C6 51.7(4) . . . . ?
Se1 Ca1 Si2 C6 -122.4(3) . . . . ?
P1 Ca1 Si2 C6 -162.8(3) . . . . ?
Si1 Ca1 Si2 C6 94.2(3) . . . . ?
N1 Ca1 O11 C12 47.6(7) . . . . ?
N41 Ca1 O11 C12 -138.7(7) . . . . ?
N21 Ca1 O11 C12 -82.0(7) . . . . ?
Se1 Ca1 O11 C12 169.6(7) . . . . ?
P1 Ca1 O11 C12 -177.0(7) . . . . ?
Si2 Ca1 O11 C12 69.6(7) . . . . ?
Si1 Ca1 O11 C12 24.8(7) . . . . ?
N1 Ca1 O11 C15 -134.7(5) . . . . ?
N41 Ca1 O11 C15 39.0(6) . . . . ?
N21 Ca1 O11 C15 95.7(5) . . . . ?
Se1 Ca1 O11 C15 -12.7(5) . . . . ?
P1 Ca1 O11 C15 0.7(5) . . . . ?
Si2 Ca1 O11 C15 -112.7(5) . . . . ?
Si1 Ca1 O11 C15 -157.5(4) . . . . ?
C15 O11 C12 C13 10.3(11) . . . . ?
Ca1 O11 C12 C13 -171.7(7) . . . . ?
O11 C12 C13 C14 -24.7(12) . . . . ?
C12 C13 C14 C15 29.5(11) . . . . ?
C12 O11 C15 C14 10.0(9) . . . . ?
Ca1 O11 C15 C14 -168.0(6) . . . . ?
C13 C14 C15 O11 -24.7(10) . . . . ?
N1 Ca1 N21 C34 76.8(5) . . . . ?
O11 Ca1 N21 C34 179.3(4) . . . . ?
N41 Ca1 N21 C34 -29.4(4) . . . . ?
Se1 Ca1 N21 C34 -87.4(4) . . . . ?
P1 Ca1 N21 C34 -49.0(4) . . . . ?
Si2 Ca1 N21 C34 98.7(5) . . . . ?
Si1 Ca1 N21 C34 65.5(4) . . . . ?
N1 Ca1 N21 C22 -99.5(4) . . . . ?
O11 Ca1 N21 C22 3.0(4) . . . . ?
N41 Ca1 N21 C22 154.3(4) . . . . ?
Se1 Ca1 N21 C22 96.3(4) . . . . ?
P1 Ca1 N21 C22 134.7(4) . . . . ?
Si2 Ca1 N21 C22 -77.6(4) . . . . ?
Si1 Ca1 N21 C22 -110.8(4) . . . . ?
C34 N21 C22 C27 99.1(6) . . . . ?
Ca1 N21 C22 C27 -84.2(5) . . . . ?
C34 N21 C22 C23 -81.9(7) . . . . ?
Ca1 N21 C22 C23 94.8(5) . . . . ?
C27 C22 C23 C24 2.8(9) . . . . ?
N21 C22 C23 C24 -176.2(5) . . . . ?
C27 C22 C23 C28 -175.1(6) . . . . ?
N21 C22 C23 C28 6.0(9) . . . . ?
C22 C23 C24 C25 -1.4(10) . . . . ?
C28 C23 C24 C25 176.5(7) . . . . ?
C23 C24 C25 C26 -1.0(11) . . . . ?
C24 C25 C26 C27 2.3(11) . . . . ?
C23 C22 C27 C26 -1.5(9) . . . . ?
N21 C22 C27 C26 177.4(5) . . . . ?
C23 C22 C27 C31 174.6(5) . . . . ?
N21 C22 C27 C31 -6.5(8) . . . . ?
C25 C26 C27 C22 -1.0(10) . . . . ?
C25 C26 C27 C31 -177.1(6) . . . . ?
C24 C23 C28 C30 69.8(9) . . . . ?
C22 C23 C28 C30 -112.3(8) . . . . ?
C24 C23 C28 C29 -55.9(9) . . . . ?
C22 C23 C28 C29 122.0(7) . . . . ?
C22 C27 C31 C32 156.6(5) . . . . ?
C26 C27 C31 C32 -27.4(8) . . . . ?
C22 C27 C31 C33 -80.5(7) . . . . ?
C26 C27 C31 C33 95.5(7) . . . . ?
C22 N21 C34 C35 -175.8(5) . . . . ?
Ca1 N21 C34 C35 7.8(8) . . . . ?
N21 C34 C35 C36 -164.4(6) . . . . ?
N21 C34 C35 C40 20.2(9) . . . . ?
C40 C35 C36 C37 -2.2(9) . . . . ?
C34 C35 C36 C37 -177.9(5) . . . . ?
C35 C36 C37 C38 2.5(9) . . . . ?
C36 C37 C38 C39 -0.6(8) . . . . ?
C37 C38 C39 C40 -1.6(9) . . . . ?
C38 C39 C40 N41 -179.2(5) . . . . ?
C38 C39 C40 C35 1.9(8) . . . . ?
C36 C35 C40 C39 0.0(8) . . . . ?
C34 C35 C40 C39 175.2(5) . . . . ?
C36 C35 C40 N41 -179.0(5) . . . . ?
C34 C35 C40 N41 -3.8(8) . . . . ?
C39 C40 N41 P1 -36.3(7) . . . . ?
C35 C40 N41 P1 142.6(4) . . . . ?
C39 C40 N41 Ca1 140.6(4) . . . . ?
C35 C40 N41 Ca1 -40.5(6) . . . . ?
N1 Ca1 N41 C40 -79.0(4) . . . . ?
O11 Ca1 N41 C40 107.8(4) . . . . ?
N21 Ca1 N41 C40 46.9(4) . . . . ?
Se1 Ca1 N41 C40 166.0(4) . . . . ?
P1 Ca1 N41 C40 -177.3(5) . . . . ?
Si2 Ca1 N41 C40 -106.4(4) . . . . ?
Si1 Ca1 N41 C40 -56.9(4) . . . . ?
N1 Ca1 N41 P1 98.3(2) . . . . ?
O11 Ca1 N41 P1 -74.9(3) . . . . ?
N21 Ca1 N41 P1 -135.8(2) . . . . ?
Se1 Ca1 N41 P1 -16.62(15) . . . . ?
Si2 Ca1 N41 P1 70.9(2) . . . . ?
Si1 Ca1 N41 P1 120.42(18) . . . . ?
C40 N41 P1 C57 81.8(5) . . . . ?
Ca1 N41 P1 C57 -95.6(2) . . . . ?
C40 N41 P1 C51 -38.0(5) . . . . ?
Ca1 N41 P1 C51 144.6(2) . . . . ?
C40 N41 P1 Se1 -160.0(4) . . . . ?
Ca1 N41 P1 Se1 22.61(19) . . . . ?
C40 N41 P1 Ca1 177.4(5) . . . . ?
Ca1 Se1 P1 N41 -17.63(16) . . . . ?
Ca1 Se1 P1 C57 103.8(2) . . . . ?
Ca1 Se1 P1 C51 -140.24(18) . . . . ?
N1 Ca1 P1 N41 -94.4(2) . . . . ?
O11 Ca1 P1 N41 134.7(2) . . . . ?
N21 Ca1 P1 N41 42.1(2) . . . . ?
Se1 Ca1 P1 N41 155.8(2) . . . . ?
Si2 Ca1 P1 N41 -122.1(2) . . . . ?
Si1 Ca1 P1 N41 -66.9(2) . . . . ?
N1 Ca1 P1 C57 8.7(2) . . . . ?
O11 Ca1 P1 C57 -122.2(2) . . . . ?
N41 Ca1 P1 C57 103.1(3) . . . . ?
N21 Ca1 P1 C57 145.2(2) . . . . ?
Se1 Ca1 P1 C57 -101.08(19) . . . . ?
Si2 Ca1 P1 C57 -18.99(19) . . . . ?
Si1 Ca1 P1 C57 36.18(19) . . . . ?
N1 Ca1 P1 C51 -158.5(3) . . . . ?
O11 Ca1 P1 C51 70.6(3) . . . . ?
N41 Ca1 P1 C51 -64.1(3) . . . . ?
N21 Ca1 P1 C51 -22.0(3) . . . . ?
Se1 Ca1 P1 C51 91.7(3) . . . . ?
Si2 Ca1 P1 C51 173.8(3) . . . . ?
Si1 Ca1 P1 C51 -131.0(3) . . . . ?
N1 Ca1 P1 Se1 109.81(14) . . . . ?
O11 Ca1 P1 Se1 -21.13(15) . . . . ?
N41 Ca1 P1 Se1 -155.8(2) . . . . ?
N21 Ca1 P1 Se1 -113.77(11) . . . . ?
Si2 Ca1 P1 Se1 82.09(6) . . . . ?
Si1 Ca1 P1 Se1 137.25(5) . . . . ?
N41 P1 C51 C52 -87.4(4) . . . . ?
C57 P1 C51 C52 148.8(4) . . . . ?
Se1 P1 C51 C52 31.6(5) . . . . ?
Ca1 P1 C51 C52 -43.7(6) . . . . ?
N41 P1 C51 C56 88.5(5) . . . . ?
C57 P1 C51 C56 -35.3(5) . . . . ?
Se1 P1 C51 C56 -152.5(4) . . . . ?
Ca1 P1 C51 C56 132.2(4) . . . . ?
C56 C51 C52 C53 -0.9(8) . . . . ?
P1 C51 C52 C53 175.1(4) . . . . ?
C51 C52 C53 C54 0.6(9) . . . . ?
C52 C53 C54 C55 0.7(9) . . . . ?
C53 C54 C55 C56 -1.7(10) . . . . ?
C52 C51 C56 C55 -0.1(8) . . . . ?
P1 C51 C56 C55 -176.0(5) . . . . ?
C54 C55 C56 C51 1.4(9) . . . . ?
N41 P1 C57 C62 21.0(6) . . . . ?
C51 P1 C57 C62 144.4(5) . . . . ?
Se1 P1 C57 C62 -96.2(5) . . . . ?
Ca1 P1 C57 C62 -27.7(5) . . . . ?
N41 P1 C57 C58 -166.7(4) . . . . ?
C51 P1 C57 C58 -43.3(5) . . . . ?
Se1 P1 C57 C58 76.1(5) . . . . ?
Ca1 P1 C57 C58 144.6(4) . . . . ?
C62 C57 C58 C59 0.4(8) . . . . ?
P1 C57 C58 C59 -171.9(4) . . . . ?
C57 C58 C59 C60 -1.2(9) . . . . ?
C58 C59 C60 C61 1.2(10) . . . . ?
C59 C60 C61 C62 -0.4(12) . . . . ?
C58 C57 C62 C61 0.4(10) . . . . ?
P1 C57 C62 C61 172.8(6) . . . . ?
C60 C61 C62 C57 -0.4(12) . . . . ?


#----------------------------------------------------------------------------#
#===END OF CIF FILE FOR SA14                                                 #
#----------------------------------------------------------------------------#
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4
_database_code_depnum_ccdc_archive 'CCDC 1479905'
_audit_update_record             
;
2016-05-16 deposited with the CCDC.
2016-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H64 Ca N4 P2 S2'
_chemical_formula_sum            'C62 H64 Ca N4 P2 S2'
_chemical_formula_weight         1031.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ca Ca 0.3641 1.2855 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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'

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

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

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

_cell_length_a                   22.6518(6)
_cell_length_b                   10.3398(2)
_cell_length_c                   25.6988(7)
_cell_angle_alpha                90
_cell_angle_beta                 115.912(3)
_cell_angle_gamma                90
_cell_volume                     5413.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6872
_cell_measurement_theta_min      4.7926
_cell_measurement_theta_max      71.2692

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             2184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_exptl_absorpt_coefficient_mu    2.609
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.90622
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14668
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.796
_diffrn_reflns_theta_max         71.411
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             5081
_reflns_number_gt                4521
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0603P)²+2.4540P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5081
_refine_ls_number_parameters     325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0372
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0967
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.0000 0.40627(4) 0.2500 0.02005(12) Uani 1 2 d S T P . .
S1 S 0.07615(2) 0.60903(4) 0.23587(2) 0.02901(12) Uani 1 1 d . . . . .
P1 P 0.03977(2) 0.53466(4) 0.15695(2) 0.02239(11) Uani 1 1 d . . . . .
N2 N 0.01035(7) 0.39172(12) 0.15861(6) 0.0220(3) Uani 1 1 d . . . . .
N1 N -0.09578(6) 0.28340(13) 0.18333(5) 0.0218(3) Uani 1 1 d . . . . .
C1 C -0.01211(8) 0.30293(15) 0.11347(6) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.01588(9) 0.28707(16) 0.07428(7) 0.0271(4) Uani 1 1 d . . . . .
H2 H 0.0492 0.3429 0.0768 0.033 Uiso 1 1 calc R U . . .
C3 C -0.00450(9) 0.19159(17) 0.03234(7) 0.0297(4) Uani 1 1 d . . . . .
H3 H 0.0165 0.1829 0.0085 0.036 Uiso 1 1 calc R U . . .
C4 C -0.05555(10) 0.10865(16) 0.02523(7) 0.0313(4) Uani 1 1 d . . . . .
H4 H -0.0690 0.0442 -0.0028 0.038 Uiso 1 1 calc R U . . .
C5 C -0.08562(9) 0.12498(16) 0.06105(7) 0.0288(4) Uani 1 1 d . . . . .
H5 H -0.1209 0.0720 0.0559 0.035 Uiso 1 1 calc R U . . .
C6 C -0.06512(8) 0.21891(15) 0.10526(7) 0.0226(3) Uani 1 1 d . . . . .
C7 C -0.10552(8) 0.22442(15) 0.13630(7) 0.0235(3) Uani 1 1 d . . . . .
H7 H -0.1445 0.1779 0.1194 0.028 Uiso 1 1 calc R U . . .
C8 C -0.15082(8) 0.27341(16) 0.19747(7) 0.0231(3) Uani 1 1 d . . . . .
C9 C -0.20348(8) 0.35938(16) 0.17091(7) 0.0261(3) Uani 1 1 d . . . . .
C10 C -0.25727(9) 0.34430(18) 0.18330(8) 0.0303(4) Uani 1 1 d . . . . .
H10 H -0.2932 0.3992 0.1661 0.036 Uiso 1 1 calc R U . . .
C11 C -0.25812(9) 0.24914(18) 0.22078(8) 0.0315(4) Uani 1 1 d . . . . .
H11 H -0.2946 0.2400 0.2281 0.038 Uiso 1 1 calc R U . . .
C12 C -0.20491(9) 0.16751(17) 0.24744(7) 0.0284(4) Uani 1 1 d . . . . .
H12 H -0.2059 0.1048 0.2730 0.034 Uiso 1 1 calc R U . . .
C13 C -0.09177(8) 0.08532(16) 0.26419(7) 0.0280(4) Uani 1 1 d . . . . .
H13 H -0.0518 0.1348 0.2723 0.034 Uiso 1 1 calc R U . . .
C14 C -0.08456(10) 0.02672(19) 0.32134(8) 0.0372(4) Uani 1 1 d . . . . .
H14A H -0.0882 0.0938 0.3456 0.056 Uiso 1 1 calc R U . . .
H14B H -0.0425 -0.0143 0.3405 0.056 Uiso 1 1 calc R U . . .
H14C H -0.1185 -0.0361 0.3138 0.056 Uiso 1 1 calc R U . . .
C15 C -0.09518(10) -0.02557(18) 0.22312(9) 0.0370(4) Uani 1 1 d . . . . .
H15A H -0.1360 -0.0710 0.2114 0.056 Uiso 1 1 calc R U . . .
H15B H -0.0593 -0.0841 0.2427 0.056 Uiso 1 1 calc R U . . .
H15C H -0.0924 0.0092 0.1896 0.056 Uiso 1 1 calc R U . . .
C16 C -0.20296(9) 0.46417(17) 0.12919(7) 0.0295(4) Uani 1 1 d . . . . .
H16 H -0.1570 0.4822 0.1383 0.035 Uiso 1 1 calc R U . . .
C17 C -0.23391(10) 0.59114(18) 0.13554(9) 0.0383(4) Uani 1 1 d . . . . .
H17A H -0.2800 0.5785 0.1235 0.057 Uiso 1 1 calc R U . . .
H17B H -0.2276 0.6564 0.1118 0.057 Uiso 1 1 calc R U . . .
H17C H -0.2135 0.6182 0.1753 0.057 Uiso 1 1 calc R U . . .
C18 C -0.23700(11) 0.4189(2) 0.06599(8) 0.0427(5) Uani 1 1 d . . . . .
H18A H -0.2161 0.3417 0.0616 0.064 Uiso 1 1 calc R U . . .
H18B H -0.2338 0.4854 0.0413 0.064 Uiso 1 1 calc R U . . .
H18C H -0.2824 0.4012 0.0556 0.064 Uiso 1 1 calc R U . . .
C19 C -0.02819(8) 0.63166(16) 0.10660(7) 0.0248(3) Uani 1 1 d . . . . .
C20 C -0.05708(10) 0.72372(17) 0.12784(8) 0.0350(4) Uani 1 1 d . . . . .
H20 H -0.0380 0.7430 0.1671 0.042 Uiso 1 1 calc R U . . .
C21 C -0.11414(11) 0.78684(19) 0.09083(9) 0.0427(5) Uani 1 1 d . . . . .
H21 H -0.1336 0.8466 0.1056 0.051 Uiso 1 1 calc R U . . .
C22 C -0.14230(10) 0.76115(19) 0.03203(9) 0.0390(4) Uani 1 1 d . . . . .
H22 H -0.1799 0.8050 0.0071 0.047 Uiso 1 1 calc R U . . .
C23 C -0.11409(10) 0.66985(19) 0.01063(8) 0.0357(4) Uani 1 1 d . . . . .
H23 H -0.1329 0.6524 -0.0288 0.043 Uiso 1 1 calc R U . . .
C24 C -0.05801(9) 0.60408(17) 0.04746(7) 0.0307(4) Uani 1 1 d . . . . .
H24 H -0.0401 0.5412 0.0327 0.037 Uiso 1 1 calc R U . . .
C25 C 0.10420(8) 0.53770(16) 0.13287(7) 0.0263(3) Uani 1 1 d . . . . .
C26 C 0.10476(9) 0.62363(18) 0.09130(8) 0.0323(4) Uani 1 1 d . . . . .
H26 H 0.0705 0.6819 0.0735 0.039 Uiso 1 1 calc R U . . .
C27 C 0.15723(10) 0.6216(2) 0.07648(9) 0.0390(5) Uani 1 1 d . . . . .
H27 H 0.1576 0.6781 0.0485 0.047 Uiso 1 1 calc R U . . .
C28 C 0.20824(10) 0.5366(2) 0.10315(9) 0.0392(5) Uani 1 1 d . . . . .
H28 H 0.2429 0.5357 0.0930 0.047 Uiso 1 1 calc R U . . .
C29 C 0.20837(9) 0.4519(2) 0.14514(8) 0.0366(4) Uani 1 1 d . . . . .
H29 H 0.2432 0.3949 0.1633 0.044 Uiso 1 1 calc R U . . .
C30 C 0.15622(9) 0.45252(18) 0.15995(8) 0.0315(4) Uani 1 1 d . . . . .
H30 H 0.1561 0.3958 0.1880 0.038 Uiso 1 1 calc R U . . .
C50 C -0.14968(8) 0.17749(16) 0.23668(7) 0.0246(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.4512(13) . ?
Ca1 N1 2.4512(13) 2 ?
Ca1 N2 2.4648(13) 2 ?
Ca1 N2 2.4648(13) . ?
Ca1 S1 2.8372(5) . ?
Ca1 S1 2.8372(5) 2 ?
Ca1 P1 3.1898(4) 2 ?
Ca1 P1 3.1898(4) . ?
S1 P1 1.9807(6) . ?
P1 N2 1.6294(13) . ?
P1 C25 1.8174(18) . ?
P1 C19 1.8191(17) . ?
N2 C1 1.3898(19) . ?
N1 C7 1.284(2) . ?
N1 C8 1.447(2) . ?
C1 C2 1.415(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.384(2) . ?
C2 H2 0.9300 . ?
C3 C4 1.386(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.454(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(2) . ?
C8 C50 1.406(2) . ?
C9 C10 1.396(2) . ?
C9 C16 1.528(2) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.383(3) . ?
C11 H11 0.9300 . ?
C12 C50 1.398(2) . ?
C12 H12 0.9300 . ?
C13 C50 1.523(2) . ?
C13 C14 1.530(2) . ?
C13 C15 1.537(2) . ?
C13 H13 0.9800 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.530(2) . ?
C16 C18 1.535(2) . ?
C16 H16 0.9800 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.394(3) . ?
C19 C24 1.397(2) . ?
C20 C21 1.388(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.386(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.390(3) . ?
C25 C26 1.394(2) . ?
C26 C27 1.398(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.374(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.389(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9300 . ?
C30 H30 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 Ca1 N1 117.57(6) . 2 ?
N1 Ca1 N2 102.16(4) . 2 ?
N1 Ca1 N2 74.10(4) 2 2 ?
N1 Ca1 N2 74.10(4) . . ?
N1 Ca1 N2 102.17(4) 2 . ?
N2 Ca1 N2 173.00(6) 2 . ?
N1 Ca1 S1 134.06(3) . . ?
N1 Ca1 S1 94.04(3) 2 . ?
N2 Ca1 S1 118.90(3) 2 . ?
N2 Ca1 S1 66.85(3) . . ?
N1 Ca1 S1 94.04(3) . 2 ?
N1 Ca1 S1 134.06(3) 2 2 ?
N2 Ca1 S1 66.85(3) 2 2 ?
N2 Ca1 S1 118.90(3) . 2 ?
S1 Ca1 S1 84.72(2) . 2 ?
N1 Ca1 P1 106.62(3) . 2 ?
N1 Ca1 P1 98.36(3) 2 2 ?
N2 Ca1 P1 30.17(3) 2 2 ?
N2 Ca1 P1 156.26(3) . 2 ?
S1 Ca1 P1 100.081(16) . 2 ?
S1 Ca1 P1 37.802(11) 2 2 ?
N1 Ca1 P1 98.36(3) . . ?
N1 Ca1 P1 106.62(3) 2 . ?
N2 Ca1 P1 156.26(3) 2 . ?
N2 Ca1 P1 30.17(3) . . ?
S1 Ca1 P1 37.803(11) . . ?
S1 Ca1 P1 100.084(16) 2 . ?
P1 Ca1 P1 130.81(2) 2 . ?
P1 S1 Ca1 80.794(18) . . ?
N2 P1 C25 115.03(7) . . ?
N2 P1 C19 106.86(7) . . ?
C25 P1 C19 107.70(8) . . ?
N2 P1 S1 108.50(5) . . ?
C25 P1 S1 107.78(6) . . ?
C19 P1 S1 111.00(6) . . ?
N2 P1 Ca1 49.47(5) . . ?
C25 P1 Ca1 142.59(6) . . ?
C19 P1 Ca1 109.53(6) . . ?
S1 P1 Ca1 61.402(17) . . ?
C1 N2 P1 125.60(11) . . ?
C1 N2 Ca1 133.09(10) . . ?
P1 N2 Ca1 100.36(6) . . ?
C7 N1 C8 112.96(13) . . ?
C7 N1 Ca1 129.77(11) . . ?
C8 N1 Ca1 117.27(9) . . ?
N2 C1 C2 123.80(15) . . ?
N2 C1 C6 120.34(14) . . ?
C2 C1 C6 115.84(14) . . ?
C3 C2 C1 122.45(16) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 H2 118.8 . . ?
C2 C3 C4 121.27(16) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 117.71(16) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C4 C5 C6 122.64(17) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
C5 C6 C1 120.00(15) . . ?
C5 C6 C7 113.85(15) . . ?
C1 C6 C7 126.02(14) . . ?
N1 C7 C6 130.13(15) . . ?
N1 C7 H7 114.9 . . ?
C6 C7 H7 114.9 . . ?
C9 C8 C50 122.77(15) . . ?
C9 C8 N1 118.39(14) . . ?
C50 C8 N1 118.84(14) . . ?
C10 C9 C8 117.35(16) . . ?
C10 C9 C16 120.95(16) . . ?
C8 C9 C16 121.69(15) . . ?
C11 C10 C9 121.17(17) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.33(17) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C50 121.22(16) . . ?
C11 C12 H12 119.4 . . ?
C50 C12 H12 119.4 . . ?
C50 C13 C14 113.73(15) . . ?
C50 C13 C15 111.93(14) . . ?
C14 C13 C15 108.42(15) . . ?
C50 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C16 C17 112.91(15) . . ?
C9 C16 C18 111.81(15) . . ?
C17 C16 C18 109.44(15) . . ?
C9 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 118.61(16) . . ?
C20 C19 P1 119.60(13) . . ?
C24 C19 P1 121.20(13) . . ?
C21 C20 C19 120.57(17) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C20 120.29(19) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.51(18) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.59(17) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.40(17) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
C30 C25 C26 119.87(17) . . ?
C30 C25 P1 116.73(13) . . ?
C26 C25 P1 123.34(14) . . ?
C25 C26 C27 119.55(18) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.23(18) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.48(18) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C30 119.75(18) . . ?
C28 C29 H29 120.1 . . ?
C30 C29 H29 120.1 . . ?
C25 C30 C29 120.12(17) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C12 C50 C8 117.13(15) . . ?
C12 C50 C13 121.72(15) . . ?
C8 C50 C13 121.10(15) . . ?

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
C25 P1 N2 C1 -51.02(16) . . . . ?
C19 P1 N2 C1 68.46(15) . . . . ?
S1 P1 N2 C1 -171.79(12) . . . . ?
Ca1 P1 N2 C1 170.02(17) . . . . ?
C25 P1 N2 Ca1 138.95(7) . . . . ?
C19 P1 N2 Ca1 -101.56(7) . . . . ?
S1 P1 N2 Ca1 18.19(6) . . . . ?
P1 N2 C1 C2 35.1(2) . . . . ?
Ca1 N2 C1 C2 -158.41(12) . . . . ?
P1 N2 C1 C6 -146.51(13) . . . . ?
Ca1 N2 C1 C6 20.0(2) . . . . ?
N2 C1 C2 C3 175.24(15) . . . . ?
C6 C1 C2 C3 -3.2(2) . . . . ?
C1 C2 C3 C4 2.3(3) . . . . ?
C2 C3 C4 C5 0.4(3) . . . . ?
C3 C4 C5 C6 -2.1(3) . . . . ?
C4 C5 C6 C1 1.1(3) . . . . ?
C4 C5 C6 C7 177.14(16) . . . . ?
N2 C1 C6 C5 -177.02(15) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
N2 C1 C6 C7 7.5(2) . . . . ?
C2 C1 C6 C7 -173.96(15) . . . . ?
C8 N1 C7 C6 175.09(16) . . . . ?
Ca1 N1 C7 C6 -4.9(3) . . . . ?
C5 C6 C7 N1 168.66(17) . . . . ?
C1 C6 C7 N1 -15.6(3) . . . . ?
C7 N1 C8 C9 -82.75(18) . . . . ?
Ca1 N1 C8 C9 97.25(14) . . . . ?
C7 N1 C8 C50 96.63(17) . . . . ?
Ca1 N1 C8 C50 -83.37(15) . . . . ?
C50 C8 C9 C10 -2.0(2) . . . . ?
N1 C8 C9 C10 177.31(14) . . . . ?
C50 C8 C9 C16 178.99(15) . . . . ?
N1 C8 C9 C16 -1.7(2) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C16 C9 C10 C11 179.64(16) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C50 -1.0(3) . . . . ?
C10 C9 C16 C17 38.9(2) . . . . ?
C8 C9 C16 C17 -142.18(16) . . . . ?
C10 C9 C16 C18 -85.1(2) . . . . ?
C8 C9 C16 C18 93.9(2) . . . . ?
N2 P1 C19 C20 103.79(15) . . . . ?
C25 P1 C19 C20 -132.10(15) . . . . ?
S1 P1 C19 C20 -14.33(16) . . . . ?
Ca1 P1 C19 C20 51.60(15) . . . . ?
N2 P1 C19 C24 -67.29(16) . . . . ?
C25 P1 C19 C24 56.81(16) . . . . ?
S1 P1 C19 C24 174.58(13) . . . . ?
Ca1 P1 C19 C24 -119.49(14) . . . . ?
C24 C19 C20 C21 -0.3(3) . . . . ?
P1 C19 C20 C21 -171.58(16) . . . . ?
C19 C20 C21 C22 -1.5(3) . . . . ?
C20 C21 C22 C23 1.6(3) . . . . ?
C21 C22 C23 C24 0.0(3) . . . . ?
C22 C23 C24 C19 -1.7(3) . . . . ?
C20 C19 C24 C23 1.8(3) . . . . ?
P1 C19 C24 C23 173.00(14) . . . . ?
N2 P1 C25 C30 -50.83(15) . . . . ?
C19 P1 C25 C30 -169.84(13) . . . . ?
S1 P1 C25 C30 70.33(14) . . . . ?
Ca1 P1 C25 C30 4.42(19) . . . . ?
N2 P1 C25 C26 131.99(14) . . . . ?
C19 P1 C25 C26 12.98(17) . . . . ?
S1 P1 C25 C26 -106.85(14) . . . . ?
Ca1 P1 C25 C26 -172.76(10) . . . . ?
C30 C25 C26 C27 1.1(3) . . . . ?
P1 C25 C26 C27 178.23(14) . . . . ?
C25 C26 C27 C28 -0.7(3) . . . . ?
C26 C27 C28 C29 -0.1(3) . . . . ?
C27 C28 C29 C30 0.5(3) . . . . ?
C26 C25 C30 C29 -0.8(3) . . . . ?
P1 C25 C30 C29 -178.04(14) . . . . ?
C28 C29 C30 C25 -0.1(3) . . . . ?
C11 C12 C50 C8 -0.3(2) . . . . ?
C11 C12 C50 C13 -177.91(15) . . . . ?
C9 C8 C50 C12 1.9(2) . . . . ?
N1 C8 C50 C12 -177.47(14) . . . . ?
C9 C8 C50 C13 179.48(15) . . . . ?
N1 C8 C50 C13 0.1(2) . . . . ?
C14 C13 C50 C12 -25.8(2) . . . . ?
C15 C13 C50 C12 97.54(19) . . . . ?
C14 C13 C50 C8 156.75(15) . . . . ?
C15 C13 C50 C8 -79.95(19) . . . . ?

_refine_diff_density_max         0.230
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.055

