 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C48 H51 Co N3 P3 S3'
_chemical_formula_sum
 'C48 H51 Co N3 P3 S3'
_chemical_formula_weight          917.94
 
loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'P'  'P'   0.1023   0.0942
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Co'  'Co'   0.3494   0.9721
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/n
_symmetry_space_group_name_hall   '-P 2yn'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, -y-1/2, z-1/2'
 
_cell_length_a                    16.858(17)
_cell_length_b                    15.233(4)
_cell_length_c                    17.784(9)
_cell_angle_alpha                 90.00
_cell_angle_beta                  99.60(3)
_cell_angle_gamma                 90.00
_cell_volume                      4503(5)
_cell_formula_units_Z             4
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.354
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1920
_exptl_absorpt_coefficient_mu     0.664
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             16489
_diffrn_reflns_av_R_equivalents   0.1660
_diffrn_reflns_av_sigmaI/netI     1.3060
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        18
_diffrn_reflns_limit_k_min        -17
_diffrn_reflns_limit_k_max        16
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          1.81
_diffrn_reflns_theta_max          25.11
_reflns_number_total              6491
_reflns_number_gt                 1541
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_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)+(0.0000P)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          6491
_refine_ls_number_parameters      520
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.2091
_refine_ls_R_factor_gt            0.0512
_refine_ls_wR_factor_ref          0.1101
_refine_ls_wR_factor_gt           0.0835
_refine_ls_goodness_of_fit_ref    0.482
_refine_ls_restrained_S_all       0.482
_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
Co1 Co 0.71206(7) 0.55042(8) 0.49794(7) 0.0285(3) Uani 1 1 d . . .
S1 S 0.60285(12) 0.46270(16) 0.46569(13) 0.0326(7) Uani 1 1 d . . .
S2 S 0.65939(13) 0.60547(16) 0.59961(14) 0.0358(7) Uani 1 1 d . . .
S3 S 0.81711(12) 0.64790(16) 0.50351(13) 0.0344(7) Uani 1 1 d . . .
P1 P 0.73763(13) 0.47598(16) 0.39850(14) 0.0281(7) Uani 1 1 d . . .
P2 P 0.76033(13) 0.46389(17) 0.59597(14) 0.0334(7) Uani 1 1 d . . .
P3 P 0.74764(15) 0.80764(18) 0.39641(17) 0.0457(9) Uani 1 1 d . . .
N1 N 0.6344(4) 0.3348(6) 0.3622(5) 0.048(3) Uani 1 1 d . . .
N2 N 0.6670(4) 0.4763(5) 0.7101(4) 0.033(2) Uani 1 1 d . . .
N3 N 0.6745(4) 0.6525(5) 0.4363(4) 0.028(2) Uani 1 1 d . . .
C1 C 0.6509(4) 0.4047(6) 0.3990(5) 0.023(2) Uani 1 1 d . . .
C2 C 0.7208(5) 0.5241(6) 0.3050(5) 0.026(2) Uani 1 1 d . . .
C3 C 0.6590(5) 0.4980(6) 0.2479(5) 0.037(3) Uani 1 1 d . . .
H3 H 0.6220 0.4540 0.2575 0.045 Uiso 1 1 calc R . .
C4 C 0.6518(6) 0.5378(7) 0.1751(5) 0.043(3) Uani 1 1 d . . .
H4 H 0.6108 0.5192 0.1350 0.052 Uiso 1 1 calc R . .
C5 C 0.7020(5) 0.6007(7) 0.1627(6) 0.045(3) Uani 1 1 d . . .
H5 H 0.6962 0.6259 0.1132 0.054 Uiso 1 1 calc R . .
C6 C 0.7624(5) 0.6315(7) 0.2185(5) 0.043(3) Uani 1 1 d . . .
H6 H 0.7961 0.6786 0.2086 0.051 Uiso 1 1 calc R . .
C7 C 0.7721(5) 0.5920(6) 0.2886(5) 0.035(3) Uani 1 1 d . . .
H7 H 0.8146 0.6108 0.3272 0.042 Uiso 1 1 calc R . .
C8 C 0.8289(4) 0.4120(6) 0.4004(5) 0.022(2) Uani 1 1 d . . .
C9 C 0.8322(5) 0.3480(6) 0.3457(6) 0.046(3) Uani 1 1 d . . .
H9 H 0.7888 0.3389 0.3050 0.056 Uiso 1 1 calc R . .
C10 C 0.9023(6) 0.2973(6) 0.3531(6) 0.046(3) Uani 1 1 d . . .
H10 H 0.9043 0.2505 0.3182 0.055 Uiso 1 1 calc R . .
C11 C 0.9675(5) 0.3116(6) 0.4074(6) 0.051(3) Uani 1 1 d . . .
H11 H 1.0147 0.2770 0.4102 0.061 Uiso 1 1 calc R . .
C12 C 0.9623(5) 0.3786(6) 0.4587(6) 0.040(3) Uani 1 1 d . . .
H12 H 1.0075 0.3901 0.4971 0.048 Uiso 1 1 calc R . .
C13 C 0.8932(4) 0.4304(6) 0.4565(5) 0.033(3) Uani 1 1 d . . .
H13 H 0.8910 0.4762 0.4923 0.039 Uiso 1 1 calc R . .
C14 C 0.5619(6) 0.2870(7) 0.3789(6) 0.078(4) Uani 1 1 d . . .
H14A H 0.5756 0.2585 0.4294 0.094 Uiso 1 1 calc R . .
H14B H 0.5188 0.3303 0.3821 0.094 Uiso 1 1 calc R . .
C15 C 0.5329(6) 0.2249(8) 0.3264(7) 0.116(6) Uani 1 1 d . . .
H15A H 0.5757 0.1811 0.3236 0.139 Uiso 1 1 calc R . .
H15B H 0.5196 0.2532 0.2758 0.139 Uiso 1 1 calc R . .
C16 C 0.4566(5) 0.1763(6) 0.3443(6) 0.075(4) Uani 1 1 d . . .
H16A H 0.4440 0.1268 0.3091 0.112 Uiso 1 1 calc R . .
H16B H 0.4111 0.2171 0.3381 0.112 Uiso 1 1 calc R . .
H16C H 0.4670 0.1544 0.3968 0.112 Uiso 1 1 calc R . .
C17 C 0.8590(5) 0.4921(6) 0.6485(5) 0.039(3) Uani 1 1 d . . .
C18 C 0.9217(6) 0.4357(7) 0.6483(5) 0.048(3) Uani 1 1 d . . .
H18 H 0.9126 0.3819 0.6212 0.058 Uiso 1 1 calc R . .
C19 C 0.9984(6) 0.4545(8) 0.6864(6) 0.067(4) Uani 1 1 d . . .
H19 H 1.0414 0.4149 0.6841 0.080 Uiso 1 1 calc R . .
C20 C 1.0114(7) 0.5286(9) 0.7264(7) 0.086(6) Uani 1 1 d . . .
H20 H 1.0639 0.5414 0.7526 0.104 Uiso 1 1 calc R . .
C21 C 0.9483(7) 0.5882(8) 0.7304(6) 0.082(5) Uani 1 1 d . . .
H21 H 0.9584 0.6402 0.7599 0.099 Uiso 1 1 calc R . .
C22 C 0.8707(6) 0.5709(6) 0.6909(5) 0.040(2) Uani 1 1 d . . .
H22 H 0.8276 0.6107 0.6926 0.049 Uiso 1 1 calc R . .
C23 C 0.7580(6) 0.3456(6) 0.6076(6) 0.040(2) Uani 1 1 d . . .
C24 C 0.7528(5) 0.2851(7) 0.5484(6) 0.058(4) Uani 1 1 d . . .
H24 H 0.7497 0.3060 0.4976 0.070 Uiso 1 1 calc R . .
C25 C 0.7520(5) 0.1971(7) 0.5607(6) 0.052(3) Uani 1 1 d . . .
H25 H 0.7466 0.1581 0.5185 0.062 Uiso 1 1 calc R . .
C26 C 0.7588(5) 0.1641(6) 0.6321(6) 0.045(3) Uani 1 1 d . . .
H26 H 0.7601 0.1024 0.6405 0.054 Uiso 1 1 calc R . .
C27 C 0.7639(5) 0.2224(7) 0.6935(6) 0.048(3) Uani 1 1 d . . .
H27 H 0.7685 0.2001 0.7439 0.057 Uiso 1 1 calc R . .
C28 C 0.7623(5) 0.3126(6) 0.6817(6) 0.051(3) Uani 1 1 d . . .
H28 H 0.7641 0.3517 0.7236 0.062 Uiso 1 1 calc R . .
C29 C 0.6900(5) 0.5114(6) 0.6522(5) 0.033(3) Uani 1 1 d . . .
C30 C 0.6018(5) 0.5194(6) 0.7411(5) 0.040(3) Uani 1 1 d . . .
H30A H 0.5521 0.5186 0.7026 0.048 Uiso 1 1 calc R . .
H30B H 0.6163 0.5814 0.7532 0.048 Uiso 1 1 calc R . .
C31 C 0.5867(5) 0.4720(6) 0.8136(5) 0.048(3) Uani 1 1 d . . .
H31A H 0.6361 0.4753 0.8524 0.057 Uiso 1 1 calc R . .
H31B H 0.5433 0.5028 0.8342 0.057 Uiso 1 1 calc R . .
C32 C 0.5634(5) 0.3769(6) 0.8004(5) 0.047(3) Uani 1 1 d . . .
H32A H 0.5510 0.3515 0.8477 0.070 Uiso 1 1 calc R . .
H32B H 0.6082 0.3447 0.7845 0.070 Uiso 1 1 calc R . .
H32C H 0.5160 0.3729 0.7604 0.070 Uiso 1 1 calc R . .
C33 C 0.7039(5) 0.8794(6) 0.4625(7) 0.044(3) Uani 1 1 d . . .
C34 C 0.7164(5) 0.8708(7) 0.5376(7) 0.049(3) Uani 1 1 d . . .
H34 H 0.7503 0.8253 0.5611 0.059 Uiso 1 1 calc R . .
C35 C 0.6789(6) 0.9299(8) 0.5832(7) 0.063(4) Uani 1 1 d . . .
H35 H 0.6857 0.9237 0.6370 0.076 Uiso 1 1 calc R . .
C36 C 0.6344(7) 0.9938(9) 0.5474(9) 0.100(6) Uani 1 1 d . . .
H36 H 0.6111 1.0347 0.5777 0.120 Uiso 1 1 calc R . .
C37 C 0.6199(7) 1.0049(8) 0.4719(10) 0.097(7) Uani 1 1 d . . .
H37 H 0.5852 1.0502 0.4491 0.117 Uiso 1 1 calc R . .
C38 C 0.6577(6) 0.9469(8) 0.4269(7) 0.070(4) Uani 1 1 d . . .
H38 H 0.6515 0.9543 0.3732 0.084 Uiso 1 1 calc R . .
C39 C 0.8579(5) 0.8270(6) 0.4181(6) 0.048(3) Uani 1 1 d . . .
C40 C 0.8941(6) 0.8707(6) 0.4830(5) 0.047(3) Uani 1 1 d . . .
H40 H 0.8633 0.8905 0.5199 0.056 Uiso 1 1 calc R . .
C41 C 0.9768(6) 0.8851(7) 0.4930(6) 0.056(4) Uani 1 1 d . . .
H41 H 1.0023 0.9171 0.5362 0.067 Uiso 1 1 calc R . .
C42 C 1.0220(6) 0.8537(8) 0.4413(7) 0.061(4) Uani 1 1 d . . .
H42 H 1.0785 0.8630 0.4489 0.073 Uiso 1 1 calc R . .
C43 C 0.9850(7) 0.8096(7) 0.3798(7) 0.073(4) Uani 1 1 d . . .
H43 H 1.0164 0.7881 0.3441 0.088 Uiso 1 1 calc R . .
C44 C 0.9029(7) 0.7945(7) 0.3666(7) 0.062(4) Uani 1 1 d . . .
H44 H 0.8783 0.7624 0.3231 0.075 Uiso 1 1 calc R . .
C45 C 0.7413(5) 0.7022(6) 0.4437(5) 0.033(3) Uani 1 1 d . . .
C46 C 0.5974(5) 0.6775(6) 0.3945(5) 0.037(3) Uani 1 1 d . . .
H46A H 0.5740 0.6271 0.3633 0.044 Uiso 1 1 calc R . .
H46B H 0.6048 0.7261 0.3594 0.044 Uiso 1 1 calc R . .
C47 C 0.5397(4) 0.7063(6) 0.4458(5) 0.041(3) Uani 1 1 d . . .
H47A H 0.5634 0.7556 0.4784 0.049 Uiso 1 1 calc R . .
H47B H 0.5298 0.6572 0.4795 0.049 Uiso 1 1 calc R . .
C48 C 0.4596(4) 0.7357(6) 0.3976(5) 0.071(4) Uani 1 1 d . . .
H48A H 0.4297 0.7719 0.4289 0.106 Uiso 1 1 calc R . .
H48B H 0.4276 0.6839 0.3794 0.106 Uiso 1 1 calc R . .
H48C H 0.4705 0.7701 0.3539 0.106 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
Co1 N3 1.946(7) . ?
Co1 P1 2.203(3) . ?
Co1 P2 2.228(3) . ?
Co1 S1 2.270(3) . ?
Co1 S3 2.300(3) . ?
Co1 S2 2.301(3) . ?
S1 C1 1.779(9) . ?
S2 C29 1.742(9) . ?
S3 C45 1.731(8) . ?
P1 C2 1.796(8) . ?
P1 C8 1.818(8) . ?
P1 C1 1.823(8) . ?
P2 C23 1.814(10) . ?
P2 C17 1.819(8) . ?
P2 C29 1.824(9) . ?
P3 C45 1.824(8) . ?
P3 C33 1.846(12) . ?
P3 C39 1.858(9) . ?
N1 C1 1.256(10) . ?
N1 C14 1.495(11) . ?
N2 C29 1.278(10) . ?
N2 C30 1.465(10) . ?
N3 C45 1.346(9) . ?
N3 C46 1.436(8) . ?
C2 C3 1.387(9) . ?
C2 C7 1.409(11) . ?
C3 C4 1.417(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.320(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(11) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C13 1.375(9) . ?
C8 C9 1.384(12) . ?
C9 C10 1.400(11) . ?
C9 H9 0.9500 . ?
C10 C11 1.354(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.402(10) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.360(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.562(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.363(11) . ?
C17 C22 1.414(11) . ?
C18 C19 1.387(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.332(16) . ?
C19 H19 0.9500 . ?
C20 C21 1.409(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(11) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(13) . ?
C23 C28 1.401(12) . ?
C24 C25 1.359(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.353(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.399(12) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(12) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.535(11) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.508(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.323(13) . ?
C33 C38 1.378(12) . ?
C34 C35 1.428(13) . ?
C34 H34 0.9500 . ?
C35 C36 1.325(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.34(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.413(17) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C44 1.376(13) . ?
C39 C40 1.383(12) . ?
C40 C41 1.394(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.374(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.346(13) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(12) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C46 C47 1.507(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.541(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
N3 Co1 P1 92.8(2) . . ?
N3 Co1 P2 162.8(2) . . ?
P1 Co1 P2 103.22(11) . . ?
N3 Co1 S1 98.8(2) . . ?
P1 Co1 S1 75.71(10) . . ?
P2 Co1 S1 91.40(10) . . ?
N3 Co1 S3 71.6(2) . . ?
P1 Co1 S3 96.57(11) . . ?
P2 Co1 S3 99.80(10) . . ?
S1 Co1 S3 167.69(10) . . ?
N3 Co1 S2 91.1(2) . . ?
P1 Co1 S2 166.17(11) . . ?
P2 Co1 S2 74.89(10) . . ?
S1 Co1 S2 90.57(11) . . ?
S3 Co1 S2 97.25(11) . . ?
C1 S1 Co1 91.2(3) . . ?
C29 S2 Co1 90.2(3) . . ?
C45 S3 Co1 78.3(3) . . ?
C2 P1 C8 103.8(4) . . ?
C2 P1 C1 104.2(4) . . ?
C8 P1 C1 111.0(4) . . ?
C2 P1 Co1 120.7(3) . . ?
C8 P1 Co1 122.7(3) . . ?
C1 P1 Co1 92.2(3) . . ?
C23 P2 C17 102.2(4) . . ?
C23 P2 C29 107.7(5) . . ?
C17 P2 C29 104.3(4) . . ?
C23 P2 Co1 131.6(3) . . ?
C17 P2 Co1 116.5(3) . . ?
C29 P2 Co1 90.5(3) . . ?
C45 P3 C33 99.7(5) . . ?
C45 P3 C39 100.2(4) . . ?
C33 P3 C39 105.4(5) . . ?
C1 N1 C14 115.2(9) . . ?
C29 N2 C30 117.6(8) . . ?
C45 N3 C46 124.8(8) . . ?
C45 N3 Co1 101.9(5) . . ?
C46 N3 Co1 133.2(6) . . ?
N1 C1 S1 133.1(7) . . ?
N1 C1 P1 127.6(8) . . ?
S1 C1 P1 99.3(5) . . ?
C3 C2 C7 118.1(8) . . ?
C3 C2 P1 122.9(7) . . ?
C7 C2 P1 119.0(6) . . ?
C2 C3 C4 119.0(9) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C5 C4 C3 120.3(9) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 122.8(10) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C7 C6 C5 117.9(9) . . ?
C7 C6 H6 121.1 . . ?
C5 C6 H6 121.1 . . ?
C6 C7 C2 121.8(9) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
C13 C8 C9 122.3(8) . . ?
C13 C8 P1 117.8(7) . . ?
C9 C8 P1 119.8(7) . . ?
C8 C9 C10 117.0(8) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C11 C10 C9 123.4(10) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 117.2(9) . . ?
C10 C11 H11 121.4 . . ?
C12 C11 H11 121.4 . . ?
C11 C12 C13 122.7(8) . . ?
C11 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C8 C13 C12 117.2(9) . . ?
C8 C13 H13 121.4 . . ?
C12 C13 H13 121.4 . . ?
C15 C14 N1 114.5(10) . . ?
C15 C14 H14A 108.6 . . ?
N1 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
N1 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C14 C15 C16 113.8(10) . . ?
C14 C15 H15A 108.8 . . ?
C16 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
C16 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.9(8) . . ?
C18 C17 P2 119.5(8) . . ?
C22 C17 P2 120.6(8) . . ?
C17 C18 C19 121.9(11) . . ?
C17 C18 H18 119.1 . . ?
C19 C18 H18 119.1 . . ?
C20 C19 C18 119.6(12) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C19 C20 C21 121.0(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 H20 119.5 . . ?
C22 C21 C20 120.2(12) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 117.5(9) . . ?
C21 C22 H22 121.3 . . ?
C17 C22 H22 121.3 . . ?
C24 C23 C28 117.4(10) . . ?
C24 C23 P2 124.9(9) . . ?
C28 C23 P2 117.7(8) . . ?
C25 C24 C23 122.1(11) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C24 121.1(11) . . ?
C26 C25 H25 119.4 . . ?
C24 C25 H25 119.4 . . ?
C25 C26 C27 118.7(10) . . ?
C25 C26 H26 120.6 . . ?
C27 C26 H26 120.6 . . ?
C28 C27 C26 120.9(10) . . ?
C28 C27 H27 119.6 . . ?
C26 C27 H27 119.6 . . ?
C27 C28 C23 119.6(10) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
N2 C29 S2 132.5(7) . . ?
N2 C29 P2 126.1(7) . . ?
S2 C29 P2 101.1(5) . . ?
N2 C30 C31 110.2(8) . . ?
N2 C30 H30A 109.6 . . ?
C31 C30 H30A 109.6 . . ?
N2 C30 H30B 109.6 . . ?
C31 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 113.3(8) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 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 . . ?
C34 C33 C38 121.3(12) . . ?
C34 C33 P3 124.8(8) . . ?
C38 C33 P3 113.9(10) . . ?
C33 C34 C35 120.0(11) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 117.3(13) . . ?
C36 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
C35 C36 C37 124.7(16) . . ?
C35 C36 H36 117.6 . . ?
C37 C36 H36 117.6 . . ?
C36 C37 C38 117.8(13) . . ?
C36 C37 H37 121.1 . . ?
C38 C37 H37 121.1 . . ?
C33 C38 C37 118.7(13) . . ?
C33 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
C44 C39 C40 120.9(10) . . ?
C44 C39 P3 116.7(9) . . ?
C40 C39 P3 122.4(10) . . ?
C39 C40 C41 118.3(10) . . ?
C39 C40 H40 120.8 . . ?
C41 C40 H40 120.8 . . ?
C42 C41 C40 121.0(10) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C43 C42 C41 119.0(11) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 122.4(13) . . ?
C42 C43 H43 118.8 . . ?
C44 C43 H43 118.8 . . ?
C39 C44 C43 118.3(11) . . ?
C39 C44 H44 120.8 . . ?
C43 C44 H44 120.8 . . ?
N3 C45 S3 108.1(6) . . ?
N3 C45 P3 124.3(6) . . ?
S3 C45 P3 127.6(5) . . ?
N3 C46 C47 112.6(7) . . ?
N3 C46 H46A 109.1 . . ?
C47 C46 H46A 109.1 . . ?
N3 C46 H46B 109.1 . . ?
C47 C46 H46B 109.1 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 C48 110.0(7) . . ?
C46 C47 H47A 109.7 . . ?
C48 C47 H47A 109.7 . . ?
C46 C47 H47B 109.7 . . ?
C48 C47 H47B 109.7 . . ?
H47A C47 H47B 108.2 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.809
_diffrn_reflns_theta_full              25.11
_diffrn_measured_fraction_theta_full   0.809
_refine_diff_density_max    0.644
_refine_diff_density_min   -0.315
_refine_diff_density_rms    0.067
