 
data_IPM-301
 
_audit_creation_method            'SHELXL-2018/1'
_shelx_SHELXL_version_number      '2018/1'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C64 H48 Cd2 N14 O10 S3' 
_chemical_formula_weight          1494.14

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'
 'O'  'O'   0.0106   0.0060
 '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'
 'Cd'  'Cd'  -0.8075   1.2024
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       orthorhombic
_space_group_IT_number            17
_space_group_name_H-M_alt         'P 2 2 21'
_space_group_name_Hall            'P 2c 2'
 
_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, y, -z+1/2'
 'x, -y, -z'
 
_cell_length_a                    9.513(5)
_cell_length_b                    15.181(8)
_cell_length_c                    25.601(14)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      3697(3)
_cell_formula_units_Z             2
_cell_measurement_temperature     150(2)
_cell_measurement_reflns_used     9646
_cell_measurement_theta_min       2.28
_cell_measurement_theta_max       22.83
 
_exptl_crystal_description        'Petal'
_exptl_crystal_colour             'Colourless'
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.342          
_exptl_crystal_F_000              1508
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           0.180
_exptl_crystal_size_mid           0.160
_exptl_crystal_size_min           0.140
_exptl_absorpt_coefficient_mu     0.721
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    'multi-scan'
_exptl_absorpt_correction_T_min   0.5555
_exptl_absorpt_correction_T_max   0.7457
_exptl_absorpt_process_details    'multi-scan absorption correction'
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       150(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'Micro-focus X-ray source'
_diffrn_measurement_device_type   'Bruker APEX3 Photon 100 CMOS chip'
_diffrn_measurement_method        'φ and ω scans'
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             50483
_diffrn_reflns_av_unetI/netI      0.0932
_diffrn_reflns_av_R_equivalents   0.1308
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        18
_diffrn_reflns_limit_l_min        -31
_diffrn_reflns_limit_l_max        31
_diffrn_reflns_theta_min          2.284
_diffrn_reflns_theta_max          26.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.999
_diffrn_measured_fraction_theta_full  0.999
_diffrn_reflns_Laue_measured_fraction_max    0.999
_diffrn_reflns_Laue_measured_fraction_full   0.999
_diffrn_reflns_point_group_measured_fraction_max   0.999
_diffrn_reflns_point_group_measured_fraction_full  0.999
_reflns_number_total              7292
_reflns_number_gt                 5204
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.779
_reflns_Friedel_fraction_max      1.000
_reflns_Friedel_fraction_full     1.000
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'Bruker APEX3'
_computing_cell_refinement        'Bruker SAINT'
_computing_data_reduction         'Bruker SAINT'
_computing_structure_solution     'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement 'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'
_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)+(0.0747P)²+9.4809P] 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_abs_structure_details
;
 Flack x determined using 1699 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack    0.022(16)
_chemical_absolute_configuration  unk
_refine_ls_number_reflns          7292
_refine_ls_number_parameters      429
_refine_ls_number_restraints      294
_refine_ls_R_factor_all           0.1101
_refine_ls_R_factor_gt            0.0694
_refine_ls_wR_factor_ref          0.1664
_refine_ls_wR_factor_gt           0.1485
_refine_ls_goodness_of_fit_ref    1.036
_refine_ls_restrained_S_all       1.018
_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_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
C1 C 0.9617(15) 1.2554(10) 0.9690(6) 0.066(4) Uani 1 1 d . U . A 1
H1 H 0.928912 1.305622 0.985834 0.079 Uiso 1 1 calc R U . A 1
C2 C 0.8854(16) 1.1816(11) 0.9561(6) 0.081(5) Uani 1 1 d . U . A 1
H2 H 0.791108 1.172240 0.963903 0.098 Uiso 1 1 calc R U . A 1
C3 C 1.0888(14) 1.1599(7) 0.9280(5) 0.048(3) Uani 1 1 d . U . A 1
H3 H 1.163678 1.132269 0.911346 0.058 Uiso 1 1 calc R U . A 1
C4 C 0.9163(14) 1.0469(8) 0.9045(4) 0.045(3) Uani 1 1 d . U . A 1
C5 C 0.8022(17) 0.9991(8) 0.9230(4) 0.059(4) Uani 1 1 d . U . A 1
H5 H 0.754875 1.018255 0.952689 0.071 Uiso 1 1 calc R U . A 1
C6 C 0.7589(15) 0.9247(8) 0.8982(4) 0.055(4) Uani 1 1 d . U . A 1
H6 H 0.683760 0.892046 0.911027 0.066 Uiso 1 1 calc R U . A 1
C7 C 0.8304(13) 0.8981(7) 0.8524(4) 0.039(3) Uani 1 1 d . U . A 1
C8 C 0.9447(13) 0.9452(8) 0.8348(4) 0.043(3) Uani 1 1 d . U . A 1
H8 H 0.994406 0.925966 0.805632 0.051 Uiso 1 1 calc R U . A 1
C9 C 0.9850(14) 1.0203(8) 0.8601(4) 0.045(3) Uani 1 1 d . U . A 1
H9 H 1.059363 1.053621 0.847176 0.055 Uiso 1 1 calc R U . A 1
C10 C 0.7660(12) 0.8267(7) 0.7689(4) 0.040(3) Uani 1 1 d . U . A 1
C11 C 0.7091(15) 0.8983(7) 0.7447(4) 0.043(3) Uani 1 1 d . U . A 1
H11 H 0.687254 0.948278 0.764051 0.052 Uiso 1 1 calc R U . A 1
C12 C 0.6833(14) 0.8971(8) 0.6908(4) 0.046(3) Uani 1 1 d . U . A 1
H12 H 0.641081 0.944971 0.674480 0.056 Uiso 1 1 calc R U . A 1
C13 C 0.7216(14) 0.8234(8) 0.6624(4) 0.043(3) Uani 1 1 d . U . A 1
C14 C 0.7783(16) 0.7518(8) 0.6860(4) 0.049(3) Uani 1 1 d . U . A 1
H14 H 0.800354 0.702043 0.666488 0.059 Uiso 1 1 calc R U . A 1
C15 C 0.8040(15) 0.7528(8) 0.7408(4) 0.049(3) Uani 1 1 d . U . A 1
H15 H 0.845384 0.704722 0.757236 0.059 Uiso 1 1 calc R U . A 1
C16 C 0.640(2) 0.8838(10) 0.5780(5) 0.078(5) Uani 1 1 d . U . A 1
H16 H 0.620045 0.940418 0.589773 0.094 Uiso 1 1 calc R U . A 1
C17 C 0.6164(19) 0.8533(10) 0.5290(5) 0.075(5) Uani 1 1 d . U . A 1
H17 H 0.582165 0.885565 0.500875 0.090 Uiso 1 1 calc R U . A 1
C18 C 0.7020(16) 0.7483(7) 0.5770(4) 0.045(3) Uani 1 1 d . U . A 1
H18 H 0.736096 0.694161 0.588275 0.054 Uiso 1 1 calc R U . A 1
C19 C 0.7386(15) 0.7466(7) 0.8510(4) 0.047(4) Uani 1 1 d . U . A 1
C20 C 0.8194(15) 0.7098(8) 0.8900(4) 0.053(4) Uani 1 1 d . U . A 1
H20 H 0.902417 0.737190 0.900244 0.063 Uiso 1 1 calc R U . A 1
C21 C 0.7783(16) 0.6327(7) 0.9140(4) 0.048(3) Uani 1 1 d . U . A 1
H21 H 0.834398 0.607584 0.939781 0.057 Uiso 1 1 calc R U . A 1
C22 C 0.6565(13) 0.5938(7) 0.9000(4) 0.037(3) Uani 1 1 d . U . A 1
C23 C 0.5738(14) 0.6291(8) 0.8616(5) 0.046(3) Uani 1 1 d . U . A 1
H23 H 0.490873 0.600886 0.852112 0.055 Uiso 1 1 calc R U . A 1
C24 C 0.6118(14) 0.7054(7) 0.8369(5) 0.045(3) Uani 1 1 d . U . A 1
H24 H 0.554659 0.729656 0.811183 0.054 Uiso 1 1 calc R U . A 1
C25 C 0.7013(17) 0.4450(9) 0.9375(6) 0.070(4) Uani 1 1 d . U . A 1
H25 H 0.799019 0.445126 0.936641 0.084 Uiso 1 1 calc R U . A 1
C26 C 0.6166(15) 0.3794(8) 0.9536(6) 0.059(4) Uani 1 1 d . U . A 1
H26 H 0.648168 0.325528 0.966342 0.071 Uiso 1 1 calc R U . A 1
C27 C 0.4877(14) 0.4837(7) 0.9301(4) 0.038(3) Uani 1 1 d . U . A 1
H27 H 0.409826 0.518610 0.922821 0.046 Uiso 1 1 calc R U . A 1
C28 C 0.5442(15) 0.1627(9) 0.8216(4) 0.052(3) Uani 1 1 d . U . A 1
C29 C 0.6864(16) 0.1598(10) 0.8199(5) 0.063(4) Uani 1 1 d . U . A 1
H29 H 0.737699 0.159635 0.850786 0.076 Uiso 1 1 calc R U . A 1
C30 C 0.7575(15) 0.1572(10) 0.7713(6) 0.068(4) Uani 1 1 d . U . A 1
H30 H 0.854982 0.152599 0.770711 0.082 Uiso 1 1 calc R U . A 1
C31 C 0.6876(13) 0.1612(8) 0.7267(5) 0.047(3) Uani 1 1 d . U . A 1
H31 H 0.736934 0.163438 0.695343 0.057 Uiso 1 1 calc R U . A 1
C32 C 0.5387(14) 0.1621(7) 0.7259(4) 0.046(3) Uani 1 1 d . U . A 1
Cd01 Cd 0.28841(9) 0.32158(5) 0.95925(3) 0.0370(2) Uani 1 1 d . . . A 1
N1 N 1.0948(11) 1.2400(7) 0.9520(5) 0.056(3) Uani 1 1 d . U . A 1
N2 N 0.9647(10) 1.1286(6) 0.9320(4) 0.041(2) Uani 1 1 d . U . A 1
N3 N 0.7833(13) 0.8228(6) 0.8243(3) 0.050(2) Uani 1 1 d . U . A 1
N4 N 0.6948(13) 0.8204(7) 0.6062(4) 0.061(3) Uani 1 1 d . U . A 1
N5 N 0.6531(12) 0.7649(7) 0.5289(4) 0.050(3) Uani 1 1 d . U . A 1
N6 N 0.6159(12) 0.5090(6) 0.9233(4) 0.042(2) Uani 1 1 d . U . A 1
N7 N 0.4792(12) 0.4019(6) 0.9487(4) 0.046(3) Uani 1 1 d . U . A 1
O1 O 0.5646(12) 0.1608(8) 0.9213(4) 0.083(4) Uani 1 1 d . U . A 1
O2 O 0.3750(12) 0.2395(6) 0.8847(3) 0.064(3) Uani 1 1 d . U . A 1
O3 O 0.3706(11) 0.0812(5) 0.8844(3) 0.061(3) Uani 1 1 d . U . A 1
O1S O 0.1938(11) 0.4265(6) 1.0193(4) 0.068(3) Uani 1 1 d . U . . .
O2S O -0.0169(15) 0.500000 1.000000 0.098(6) Uani 1 2 d S TU P . .
S1 S 0.4570(4) 0.1607(2) 0.88317(12) 0.0538(10) Uani 1 1 d . U . A 1
O3S O 0.133(2) 0.5557(10) 1.0615(8) 0.068(6) Uani 0.5 1 d . U P . .
S2 S 0.1194(6) 0.5120(9) 1.0094(5) 0.043(3) Uani 0.5 1 d . U P A .
 
 
_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
C1 C2 1.375(19) . ?
C1 N1 1.358(17) . ?
C1 H1 0.9300 . ?
C2 N2 1.264(17) . ?
C2 H2 0.9300 . ?
C3 N2 1.277(15) . ?
C3 N1 1.364(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.388(18) . ?
C4 C9 1.371(16) . ?
C4 N2 1.500(15) . ?
C5 C6 1.360(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.413(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.379(16) . ?
C7 N3 1.423(13) . ?
C8 C9 1.366(15) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.363(16) . ?
C10 C15 1.381(16) . ?
C10 N3 1.430(12) . ?
C11 C12 1.400(15) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(16) . ?
C12 H12 0.9300 . ?
C13 C14 1.357(17) . ?
C13 N4 1.462(13) . ?
C14 C15 1.422(16) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 N4 1.312(16) . ?
C16 C17 1.355(18) . ?
C16 H16 0.9300 . ?
C17 N5 1.386(16) . ?
C17 H17 0.9300 . ?
C18 N5 1.341(15) . ?
C18 N4 1.326(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(17) . ?
C19 N3 1.410(14) . ?
C19 C24 1.406(18) . ?
C20 C21 1.378(16) . ?
C20 H20 0.9300 . ?
C21 C22 1.349(18) . ?
C21 H21 0.9300 . ?
C22 C23 1.370(16) . ?
C22 N6 1.469(14) . ?
C23 C24 1.368(15) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 N6 1.319(17) . ?
C25 C26 1.345(18) . ?
C25 H25 0.9300 . ?
C26 N7 1.357(17) . ?
C26 H26 0.9300 . ?
C27 N6 1.291(15) . ?
C27 N7 1.331(14) . ?
C27 H27 0.9300 . ?
C28 C29 1.355(19) . ?
C28 C32 1.449(18) 3_656 ?
C28 S1 1.782(11) . ?
C29 C30 1.417(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.322(18) . ?
C30 H30 0.9300 . ?
C31 C32 1.417(17) . ?
C31 H31 0.9300 . ?
C32 C32 1.44(2) 3_656 ?
Cd01 N7 2.204(11) . ?
Cd01 N1 2.228(10) 1_445 ?
Cd01 N5 2.283(10) 2_665 ?
Cd01 O1S 2.390(9) . ?
Cd01 O3S 2.436(18) 4_567 ?
Cd01 O2 2.424(8) . ?
O1 S1 1.415(11) . ?
O2 S1 1.429(11) . ?
O3 S1 1.461(9) . ?
O1S S2 1.384(18) 4_567 ?
O1S S2 1.500(17) . ?
O2S S2 1.332(15) 4_567 ?
O2S S2 1.332(15) . ?
O3S S2 1.49(2) . ?
O3S S2 2.090(19) 4_567 ?
S2 S2 0.604(15) 4_567 ?
 
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
C2 C1 N1 106.0(13) . . ?
C2 C1 H1 127.0 . . ?
N1 C1 H1 127.0 . . ?
N2 C2 C1 108.7(13) . . ?
N2 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
N2 C3 N1 109.5(12) . . ?
N2 C3 H3 125.3 . . ?
N1 C3 H3 125.3 . . ?
C5 C4 C9 120.1(11) . . ?
C5 C4 N2 120.7(10) . . ?
C9 C4 N2 119.1(11) . . ?
C6 C5 C4 120.7(11) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C5 C6 C7 118.6(11) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C8 C7 C6 120.2(10) . . ?
C8 C7 N3 119.9(10) . . ?
C6 C7 N3 119.9(10) . . ?
C9 C8 C7 119.9(11) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C4 120.3(11) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
C11 C10 C15 121.0(10) . . ?
C11 C10 N3 121.9(10) . . ?
C15 C10 N3 117.0(10) . . ?
C10 C11 C12 120.4(10) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 118.9(11) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C14 C13 C12 121.1(10) . . ?
C14 C13 N4 118.9(10) . . ?
C12 C13 N4 119.9(11) . . ?
C13 C14 C15 120.0(10) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C10 C15 C14 118.5(11) . . ?
C10 C15 H15 120.8 . . ?
C14 C15 H15 120.8 . . ?
N4 C16 C17 108.9(12) . . ?
N4 C16 H16 125.6 . . ?
C17 C16 H16 125.6 . . ?
C16 C17 N5 106.9(12) . . ?
C16 C17 H17 126.5 . . ?
N5 C17 H17 126.5 . . ?
N5 C18 N4 110.2(10) . . ?
N5 C18 H18 124.9 . . ?
N4 C18 H18 124.9 . . ?
C20 C19 N3 121.1(11) . . ?
C20 C19 C24 119.0(11) . . ?
N3 C19 C24 119.9(11) . . ?
C19 C20 C21 120.6(13) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 119.8(13) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.9(11) . . ?
C21 C22 N6 120.1(11) . . ?
C23 C22 N6 118.8(11) . . ?
C22 C23 C24 120.8(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 119.0(12) . . ?
C23 C24 H24 120.5 . . ?
C19 C24 H24 120.5 . . ?
N6 C25 C26 105.2(13) . . ?
N6 C25 H25 127.4 . . ?
C26 C25 H25 127.4 . . ?
N7 C26 C25 111.2(12) . . ?
N7 C26 H26 124.4 . . ?
C25 C26 H26 124.4 . . ?
N6 C27 N7 112.6(11) . . ?
N6 C27 H27 123.7 . . ?
N7 C27 H27 123.7 . . ?
C29 C28 C32 121.1(10) . 3_656 ?
C29 C28 S1 119.5(10) . . ?
C32 C28 S1 119.3(10) 3_656 . ?
C28 C29 C30 120.4(13) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C31 C30 C29 121.1(13) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 121.0(11) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C32 C32 C31 120.1(15) 3_656 . ?
C32 C32 C28 116.2(15) 3_656 3_656 ?
C31 C32 C28 123.7(10) . 3_656 ?
N7 Cd01 N1 168.2(4) . 1_445 ?
N7 Cd01 N5 102.3(4) . 2_665 ?
N1 Cd01 N5 86.9(4) 1_445 2_665 ?
N7 Cd01 O1S 91.2(4) . . ?
N1 Cd01 O1S 96.5(4) 1_445 . ?
N5 Cd01 O1S 88.4(3) 2_665 . ?
N7 Cd01 O3S 92.8(6) . 4_567 ?
N1 Cd01 O3S 84.6(6) 1_445 4_567 ?
N5 Cd01 O3S 139.3(6) 2_665 4_567 ?
O1S Cd01 O3S 53.3(5) . 4_567 ?
N7 Cd01 O2 84.7(3) . . ?
N1 Cd01 O2 86.0(4) 1_445 . ?
N5 Cd01 O2 103.6(3) 2_665 . ?
O1S Cd01 O2 167.8(3) . . ?
O3S Cd01 O2 115.3(5) 4_567 . ?
C3 N1 C1 105.0(11) . . ?
C3 N1 Cd01 124.6(9) . 1_665 ?
C1 N1 Cd01 130.4(9) . 1_665 ?
C3 N2 C2 110.8(11) . . ?
C3 N2 C4 123.6(10) . . ?
C2 N2 C4 125.0(11) . . ?
C19 N3 C10 118.7(9) . . ?
C19 N3 C7 120.5(8) . . ?
C10 N3 C7 120.4(9) . . ?
C16 N4 C18 108.4(10) . . ?
C16 N4 C13 125.9(10) . . ?
C18 N4 C13 124.9(10) . . ?
C18 N5 C17 105.5(10) . . ?
C18 N5 Cd01 121.6(8) . 2_664 ?
C17 N5 Cd01 128.4(9) . 2_664 ?
C27 N6 C25 108.9(11) . . ?
C27 N6 C22 124.4(11) . . ?
C25 N6 C22 126.5(11) . . ?
C26 N7 C27 102.1(10) . . ?
C26 N7 Cd01 130.0(8) . . ?
C27 N7 Cd01 127.6(10) . . ?
S1 O2 Cd01 129.7(6) . . ?
S2 O1S S2 23.8(7) 4_567 . ?
S2 O1S Cd01 107.4(6) 4_567 . ?
S2 O1S Cd01 130.2(7) . . ?
S2 O2S S2 26.2(7) 4_567 . ?
O1 S1 O2 112.0(7) . . ?
O1 S1 O3 113.2(7) . . ?
O2 S1 O3 112.6(6) . . ?
O1 S1 C28 105.9(6) . . ?
O2 S1 C28 105.3(6) . . ?
O3 S1 C28 107.1(5) . . ?
S2 O3S S2 3.3(10) . 4_567 ?
S2 O3S Cd01 101.4(11) . 4_567 ?
S2 O3S Cd01 103.0(9) 4_567 4_567 ?
S2 S2 O2S 76.9(4) 4_567 . ?
S2 S2 O1S 89(3) 4_567 4_567 ?
O2S S2 O1S 119.6(13) . 4_567 ?
S2 S2 O3S 168(4) 4_567 . ?
O2S S2 O3S 107.9(10) . . ?
O1S S2 O3S 97.5(10) 4_567 . ?
S2 S2 O1S 67(3) 4_567 . ?
O2S S2 O1S 111.8(10) . . ?
O1S S2 O1S 115.7(9) 4_567 . ?
O3S S2 O1S 101.1(12) . . ?
S2 S2 O3S 8(3) 4_567 4_567 ?
O2S S2 O3S 80.6(7) . 4_567 ?
O1S S2 O3S 80.6(9) 4_567 4_567 ?
O3S S2 O3S 170.9(16) . 4_567 ?
O1S S2 O3S 72.1(7) . 4_567 ?
 
_refine_diff_density_max    1.270
_refine_diff_density_min   -1.551
_refine_diff_density_rms    0.108




