#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:34:10 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180145 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/42/7104235.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7104235
loop_
_publ_author_name
'Albrecht, Markus'
'Liu, Yufeng'
'Zhu, Sascha S'
'Schalley, Christoph A'
'Fröhlich, Roland'
_publ_section_title
;
 Self-assembly of heterodinuclear triple-stranded helicates: control by
 coordination number and charge.
;
_journal_issue                   10
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1195
_journal_page_last               1197
_journal_paper_doi               10.1039/b821819f
_journal_volume                  34
_journal_year                    2009
_chemical_formula_sum            'C16 H15 Ca F3 N2 O7 S'
_chemical_formula_weight         476.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'at O from difmap, others geom'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.361(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6605(2)
_cell_length_b                   15.0299(3)
_cell_length_c                   12.9695(4)
_cell_measurement_reflns_used    2093
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      0.41
_cell_volume                     2003.82(8)
_computing_cell_refinement       'Collect (Nonius B.V., 1998)'
_computing_data_collection       'Collect (Nonius B.V., 1998)'
_computing_data_reduction        'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'SCHAKAL (Keller, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode Nonius FR591'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15558
_diffrn_reflns_theta_full        27.90
_diffrn_reflns_theta_max         27.90
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.486
_exptl_absorpt_correction_T_max  0.9667
_exptl_absorpt_correction_T_min  0.8482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995 & 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         4752
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0621P)²+0.1980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                3017
_reflns_number_total             4752
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b821819f.txt
_cod_data_source_block           fro4809
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7104235
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'
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
Ca Ca 0.86780(4) 0.07800(3) 0.95818(4) 0.03351(15) Uani 1 1 d . . .
C1 C 0.8802(2) -0.08962(15) 1.13557(19) 0.0326(5) Uani 1 1 d . . .
O1 O 0.92857(14) -0.04044(10) 1.07076(13) 0.0336(4) Uani 1 1 d . . .
O2 O 1.06731(16) -0.17821(12) 1.16027(15) 0.0453(5) Uani 1 1 d . . .
H2 H 1.109(3) -0.214(2) 1.195(3) 0.068 Uiso 1 1 d . . .
C2 C 0.9506(2) -0.16441(16) 1.1851(2) 0.0380(6) Uani 1 1 d . . .
C3 C 0.9061(3) -0.21971(19) 1.2514(2) 0.0516(7) Uani 1 1 d . . .
H3 H 0.9550 -0.2699 1.2812 0.062 Uiso 1 1 calc R . .
C4 C 0.7885(3) -0.2018(2) 1.2750(3) 0.0605(9) Uani 1 1 d . . .
H4 H 0.7574 -0.2394 1.3206 0.073 Uiso 1 1 calc R . .
C5 C 0.7193(2) -0.12868(19) 1.2306(2) 0.0499(7) Uani 1 1 d . . .
H5 H 0.6409 -0.1156 1.2476 0.060 Uiso 1 1 calc R . .
C6 C 0.7614(2) -0.07245(16) 1.1604(2) 0.0367(6) Uani 1 1 d . . .
C7 C 0.6765(2) 0.00172(17) 1.1186(2) 0.0404(6) Uani 1 1 d . . .
H7 H 0.6024 0.0083 1.1442 0.048 Uiso 1 1 calc R . .
N8 N 0.69199(18) 0.05912(13) 1.05036(16) 0.0337(5) Uani 1 1 d . . .
N9 N 0.59695(19) 0.12533(15) 1.02556(18) 0.0378(5) Uani 1 1 d . . .
H9 H 0.549(3) 0.1251(18) 1.058(2) 0.045 Uiso 1 1 d . . .
C10 C 0.6114(2) 0.19050(17) 0.9595(2) 0.0380(6) Uani 1 1 d . . .
O11 O 0.70207(16) 0.18838(12) 0.91687(15) 0.0517(5) Uani 1 1 d . . .
C12 C 0.5179(2) 0.26665(17) 0.9420(2) 0.0406(6) Uani 1 1 d . . .
C13 C 0.4083(3) 0.2682(2) 0.9804(2) 0.0567(8) Uani 1 1 d . . .
H13 H 0.3876 0.2187 1.0171 0.068 Uiso 1 1 calc R . .
C14 C 0.3296(3) 0.3424(2) 0.9646(3) 0.0720(10) Uani 1 1 d . . .
H14 H 0.2559 0.3437 0.9914 0.086 Uiso 1 1 calc R . .
C15 C 0.3584(3) 0.4144(2) 0.9097(3) 0.0771(11) Uani 1 1 d . . .
H15 H 0.3037 0.4645 0.8984 0.093 Uiso 1 1 calc R . .
C16 C 0.4670(3) 0.4135(2) 0.8712(3) 0.0715(10) Uani 1 1 d . . .
H16 H 0.4869 0.4629 0.8339 0.086 Uiso 1 1 calc R . .
C17 C 0.5463(3) 0.3395(2) 0.8878(2) 0.0554(8) Uani 1 1 d . . .
H17 H 0.6206 0.3387 0.8618 0.066 Uiso 1 1 calc R . .
O21 O 0.9813(2) 0.16841(13) 1.10272(17) 0.0581(6) Uani 1 1 d . . .
H21 H 1.031(4) 0.141(3) 1.144(3) 0.087 Uiso 1 1 d . . .
C22 C 1.0068(3) 0.2600(2) 1.1082(3) 0.0672(9) Uani 1 1 d . . .
H22A H 1.0760 0.2728 1.0746 0.101 Uiso 1 1 calc R . .
H22B H 1.0333 0.2784 1.1825 0.101 Uiso 1 1 calc R . .
H22C H 0.9289 0.2920 1.0714 0.101 Uiso 1 1 calc R . .
S1 S 0.67742(6) -0.08520(4) 0.78167(5) 0.03642(18) Uani 1 1 d . . .
O101 O 0.78712(18) -0.02730(14) 0.81589(16) 0.0592(6) Uani 1 1 d . . .
O102 O 0.71204(17) -0.17337(12) 0.75705(16) 0.0529(5) Uani 1 1 d . . .
O103 O 0.58636(18) -0.08154(12) 0.84432(17) 0.0544(5) Uani 1 1 d . . .
C31 C 0.5913(3) -0.0400(2) 0.6532(3) 0.0599(8) Uani 1 1 d . . .
F101 F 0.5507(3) 0.04065(16) 0.66338(19) 0.1117(8) Uani 1 1 d . . .
F102 F 0.4883(2) -0.08873(17) 0.60985(18) 0.1107(9) Uani 1 1 d . . .
F103 F 0.6636(2) -0.03717(18) 0.58681(16) 0.0991(7) Uani 1 1 d . . .
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'
F F 0.0171 0.0103 '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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Ca O1 78.39(6) . 3_757 ?
O1 Ca O21 86.70(7) . . ?
O1 Ca O21 87.98(7) 3_757 . ?
O1 Ca O11 139.05(6) . . ?
O1 Ca O11 142.01(6) 3_757 . ?
O21 Ca O11 88.36(7) . . ?
O1 Ca O2 145.44(6) . 3_757 ?
O1 Ca O2 67.25(6) 3_757 3_757 ?
O21 Ca O2 88.45(8) . 3_757 ?
O11 Ca O2 74.87(6) . 3_757 ?
O1 Ca O101 87.76(7) . . ?
O1 Ca O101 83.01(6) 3_757 . ?
O21 Ca O101 170.22(7) . . ?
O11 Ca O101 101.09(7) . . ?
O2 Ca O101 91.55(7) 3_757 . ?
O1 Ca N8 74.13(6) . . ?
O1 Ca N8 152.47(6) 3_757 . ?
O21 Ca N8 88.68(7) . . ?
O11 Ca N8 65.13(6) . . ?
O2 Ca N8 139.95(6) 3_757 . ?
O101 Ca N8 97.55(7) . . ?
O1 Ca C10 120.22(6) . . ?
O1 Ca C10 160.41(6) 3_757 . ?
O21 Ca C10 87.18(7) . . ?
O11 Ca C10 18.85(6) . . ?
O2 Ca C10 93.64(6) 3_757 . ?
O101 Ca C10 102.58(7) . . ?
N8 Ca C10 46.32(6) . . ?
O1 Ca C1 99.16(6) . 3_757 ?
O1 Ca C1 20.80(6) 3_757 3_757 ?
O21 Ca C1 88.03(7) . 3_757 ?
O11 Ca C1 121.27(6) . 3_757 ?
O2 Ca C1 46.45(6) 3_757 3_757 ?
O101 Ca C1 84.90(6) . 3_757 ?
N8 Ca C1 172.70(6) . 3_757 ?
C10 Ca C1 139.92(6) . 3_757 ?
O1 Ca Ca 40.03(4) . 3_757 ?
O1 Ca Ca 38.37(4) 3_757 3_757 ?
O21 Ca Ca 86.58(5) . 3_757 ?
O11 Ca Ca 174.91(6) . 3_757 ?
O2 Ca Ca 105.54(4) 3_757 3_757 ?
O101 Ca Ca 83.99(5) . 3_757 ?
N8 Ca Ca 114.14(5) . 3_757 ?
C10 Ca Ca 159.64(5) . 3_757 ?
C1 Ca Ca 59.14(4) 3_757 3_757 ?
O1 C1 C2 119.1(2) . . ?
O1 C1 C6 124.6(2) . . ?
C2 C1 C6 116.3(2) . . ?
O1 C1 Ca 39.47(10) . 3_757 ?
C2 C1 Ca 79.60(13) . 3_757 ?
C6 C1 Ca 164.03(17) . 3_757 ?
C1 O1 Ca 138.55(14) . . ?
C1 O1 Ca 119.73(14) . 3_757 ?
Ca O1 Ca 101.61(6) . 3_757 ?
C2 O2 Ca 119.30(14) . 3_757 ?
C3 C2 O2 122.6(2) . . ?
C3 C2 C1 122.7(2) . . ?
O2 C2 C1 114.7(2) . . ?
C2 C3 C4 120.1(2) . . ?
C5 C4 C3 118.7(3) . . ?
C4 C5 C6 122.1(2) . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 C7 115.6(2) . . ?
C1 C6 C7 124.4(2) . . ?
N8 C7 C6 126.7(2) . . ?
C7 N8 N9 114.98(19) . . ?
C7 N8 Ca 131.35(15) . . ?
N9 N8 Ca 113.61(14) . . ?
C10 N9 N8 118.08(19) . . ?
O11 C10 N9 120.3(2) . . ?
O11 C10 C12 121.4(2) . . ?
N9 C10 C12 118.3(2) . . ?
O11 C10 Ca 38.48(11) . . ?
N9 C10 Ca 81.97(13) . . ?
C12 C10 Ca 159.13(17) . . ?
C10 O11 Ca 122.67(16) . . ?
C17 C12 C13 119.3(2) . . ?
C17 C12 C10 117.3(2) . . ?
C13 C12 C10 123.3(2) . . ?
C14 C13 C12 119.9(3) . . ?
C15 C14 C13 120.3(3) . . ?
C14 C15 C16 120.4(3) . . ?
C15 C16 C17 119.3(3) . . ?
C12 C17 C16 120.9(3) . . ?
C22 O21 Ca 130.9(2) . . ?
O103 S1 O101 115.13(12) . . ?
O103 S1 O102 114.70(11) . . ?
O101 S1 O102 113.18(12) . . ?
O103 S1 C31 104.77(13) . . ?
O101 S1 C31 103.36(14) . . ?
O102 S1 C31 103.88(14) . . ?
S1 O101 Ca 137.18(12) . . ?
F103 C31 F101 107.9(3) . . ?
F103 C31 F102 108.0(3) . . ?
F101 C31 F102 107.4(3) . . ?
F103 C31 S1 112.2(2) . . ?
F101 C31 S1 110.9(2) . . ?
F102 C31 S1 110.3(2) . . ?
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
Ca O1 2.2845(16) . ?
Ca O1 2.3672(15) 3_757 ?
Ca O21 2.371(2) . ?
Ca O11 2.3790(17) . ?
Ca O2 2.3811(18) 3_757 ?
Ca O101 2.4103(19) . ?
Ca N8 2.492(2) . ?
Ca C10 3.218(2) . ?
Ca C1 3.234(2) 3_757 ?
Ca Ca 3.6053(9) 3_757 ?
C1 O1 1.322(3) . ?
C1 C2 1.409(3) . ?
C1 C6 1.411(3) . ?
C1 Ca 3.234(2) 3_757 ?
O1 Ca 2.3672(15) 3_757 ?
O2 C2 1.381(3) . ?
O2 Ca 2.3811(18) 3_757 ?
C2 C3 1.368(3) . ?
C3 C4 1.393(4) . ?
C4 C5 1.363(4) . ?
C5 C6 1.399(3) . ?
C6 C7 1.448(3) . ?
C7 N8 1.277(3) . ?
N8 N9 1.396(3) . ?
N9 C10 1.336(3) . ?
C10 O11 1.235(3) . ?
C10 C12 1.494(3) . ?
C12 C17 1.377(4) . ?
C12 C13 1.387(4) . ?
C13 C14 1.378(4) . ?
C14 C15 1.374(5) . ?
C15 C16 1.378(5) . ?
C16 C17 1.379(4) . ?
O21 C22 1.401(3) . ?
S1 O103 1.4225(19) . ?
S1 O101 1.4307(18) . ?
S1 O102 1.4341(18) . ?
S1 C31 1.808(3) . ?
C31 F103 1.300(4) . ?
C31 F101 1.306(4) . ?
C31 F102 1.316(4) . ?
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
C2 C1 O1 Ca 174.44(17) . . . . ?
C6 C1 O1 Ca -6.1(4) . . . . ?
Ca C1 O1 Ca 175.3(3) 3_757 . . . ?
C2 C1 O1 Ca -0.8(3) . . . 3_757 ?
C6 C1 O1 Ca 178.61(18) . . . 3_757 ?
O1 Ca O1 C1 -175.8(3) 3_757 . . . ?
O21 Ca O1 C1 95.6(2) . . . . ?
O11 Ca O1 C1 11.9(3) . . . . ?
O2 Ca O1 C1 178.0(2) 3_757 . . . ?
O101 Ca O1 C1 -92.5(2) . . . . ?
N8 Ca O1 C1 6.0(2) . . . . ?
C10 Ca O1 C1 10.8(2) . . . . ?
C1 Ca O1 C1 -176.95(19) 3_757 . . . ?
Ca Ca O1 C1 -175.8(3) 3_757 . . . ?
O1 Ca O1 Ca 0.0 3_757 . . 3_757 ?
O21 Ca O1 Ca -88.62(8) . . . 3_757 ?
O11 Ca O1 Ca -172.28(9) . . . 3_757 ?
O2 Ca O1 Ca -6.17(14) 3_757 . . 3_757 ?
O101 Ca O1 Ca 83.32(7) . . . 3_757 ?
N8 Ca O1 Ca -178.19(8) . . . 3_757 ?
C10 Ca O1 Ca -173.41(6) . . . 3_757 ?
C1 Ca O1 Ca -1.15(7) 3_757 . . 3_757 ?
Ca O2 C2 C3 179.1(2) 3_757 . . . ?
Ca O2 C2 C1 0.1(3) 3_757 . . . ?
O1 C1 C2 C3 -178.6(2) . . . . ?
C6 C1 C2 C3 1.9(4) . . . . ?
Ca C1 C2 C3 -179.1(3) 3_757 . . . ?
O1 C1 C2 O2 0.5(3) . . . . ?
C6 C1 C2 O2 -179.0(2) . . . . ?
Ca C1 C2 O2 -0.04(19) 3_757 . . . ?
O2 C2 C3 C4 179.1(3) . . . . ?
C1 C2 C3 C4 -1.9(5) . . . . ?
C2 C3 C4 C5 0.2(5) . . . . ?
C3 C4 C5 C6 1.5(5) . . . . ?
C4 C5 C6 C1 -1.4(5) . . . . ?
C4 C5 C6 C7 179.1(3) . . . . ?
O1 C1 C6 C5 -179.7(2) . . . . ?
C2 C1 C6 C5 -0.3(4) . . . . ?
Ca C1 C6 C5 -176.5(5) 3_757 . . . ?
O1 C1 C6 C7 -0.3(4) . . . . ?
C2 C1 C6 C7 179.2(2) . . . . ?
Ca C1 C6 C7 3.0(8) 3_757 . . . ?
C5 C6 C7 N8 -176.8(3) . . . . ?
C1 C6 C7 N8 3.7(4) . . . . ?
C6 C7 N8 N9 -178.5(2) . . . . ?
C6 C7 N8 Ca -1.4(4) . . . . ?
O1 Ca N8 C7 -2.1(2) . . . . ?
O1 Ca N8 C7 -5.9(3) 3_757 . . . ?
O21 Ca N8 C7 -89.0(2) . . . . ?
O11 Ca N8 C7 -177.8(2) . . . . ?
O2 Ca N8 C7 -175.1(2) 3_757 . . . ?
O101 Ca N8 C7 83.4(2) . . . . ?
C10 Ca N8 C7 -176.4(3) . . . . ?
C1 Ca N8 C7 -25.8(6) 3_757 . . . ?
Ca Ca N8 C7 -3.4(2) 3_757 . . . ?
O1 Ca N8 N9 175.06(17) . . . . ?
O1 Ca N8 N9 171.21(14) 3_757 . . . ?
O21 Ca N8 N9 88.12(16) . . . . ?
O11 Ca N8 N9 -0.68(15) . . . . ?
O2 Ca N8 N9 2.1(2) 3_757 . . . ?
O101 Ca N8 N9 -99.45(16) . . . . ?
C10 Ca N8 N9 0.77(14) . . . . ?
C1 Ca N8 N9 151.4(4) 3_757 . . . ?
Ca Ca N8 N9 173.78(14) 3_757 . . . ?
C7 N8 N9 C10 176.1(2) . . . . ?
Ca N8 N9 C10 -1.5(3) . . . . ?
N8 N9 C10 O11 4.5(4) . . . . ?
N8 N9 C10 C12 -173.5(2) . . . . ?
N8 N9 C10 Ca 1.08(19) . . . . ?
O1 Ca C10 O11 177.70(19) . . . . ?
O1 Ca C10 O11 17.3(3) 3_757 . . . ?
O21 Ca C10 O11 93.2(2) . . . . ?
O2 Ca C10 O11 4.9(2) 3_757 . . . ?
O101 Ca C10 O11 -87.5(2) . . . . ?
N8 Ca C10 O11 -175.9(2) . . . . ?
C1 Ca C10 O11 9.6(2) 3_757 . . . ?
Ca Ca C10 O11 165.46(17) 3_757 . . . ?
O1 Ca C10 N9 -7.09(17) . . . . ?
O1 Ca C10 N9 -167.52(17) 3_757 . . . ?
O21 Ca C10 N9 -91.61(15) . . . . ?
O11 Ca C10 N9 175.2(3) . . . . ?
O2 Ca C10 N9 -179.88(15) 3_757 . . . ?
O101 Ca C10 N9 87.71(15) . . . . ?
N8 Ca C10 N9 -0.74(13) . . . . ?
C1 Ca C10 N9 -175.18(13) 3_757 . . . ?
Ca Ca C10 N9 -19.3(3) 3_757 . . . ?
O1 Ca C10 C12 159.4(5) . . . . ?
O1 Ca C10 C12 -1.0(6) 3_757 . . . ?
O21 Ca C10 C12 74.9(5) . . . . ?
O11 Ca C10 C12 -18.3(4) . . . . ?
O2 Ca C10 C12 -13.4(5) 3_757 . . . ?
O101 Ca C10 C12 -105.8(5) . . . . ?
N8 Ca C10 C12 165.7(5) . . . . ?
C1 Ca C10 C12 -8.7(5) 3_757 . . . ?
Ca Ca C10 C12 147.1(4) 3_757 . . . ?
N9 C10 O11 Ca -5.5(3) . . . . ?
C12 C10 O11 Ca 172.46(17) . . . . ?
O1 Ca O11 C10 -3.0(3) . . . . ?
O1 Ca O11 C10 -170.69(18) 3_757 . . . ?
O21 Ca O11 C10 -86.1(2) . . . . ?
O2 Ca O11 C10 -174.9(2) 3_757 . . . ?
O101 Ca O11 C10 96.5(2) . . . . ?
N8 Ca O11 C10 3.23(19) . . . . ?
C1 Ca O11 C10 -172.77(19) 3_757 . . . ?
Ca Ca O11 C10 -79.7(6) 3_757 . . . ?
O11 C10 C12 C17 -8.1(4) . . . . ?
N9 C10 C12 C17 169.9(2) . . . . ?
Ca C10 C12 C17 5.2(6) . . . . ?
O11 C10 C12 C13 174.0(3) . . . . ?
N9 C10 C12 C13 -8.0(4) . . . . ?
Ca C10 C12 C13 -172.7(4) . . . . ?
C17 C12 C13 C14 -0.4(5) . . . . ?
C10 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 0.9(6) . . . . ?
C13 C14 C15 C16 -0.8(6) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C13 C12 C17 C16 -0.1(5) . . . . ?
C10 C12 C17 C16 -178.1(3) . . . . ?
C15 C16 C17 C12 0.2(5) . . . . ?
O1 Ca O21 C22 175.4(3) . . . . ?
O1 Ca O21 C22 96.9(3) 3_757 . . . ?
O11 Ca O21 C22 -45.2(3) . . . . ?
O2 Ca O21 C22 29.7(3) 3_757 . . . ?
O101 Ca O21 C22 119.8(4) . . . . ?
N8 Ca O21 C22 -110.4(3) . . . . ?
C10 Ca O21 C22 -64.1(3) . . . . ?
C1 Ca O21 C22 76.1(3) 3_757 . . . ?
Ca Ca O21 C22 135.3(3) 3_757 . . . ?
O103 S1 O101 Ca 1.5(2) . . . . ?
O102 S1 O101 Ca -133.21(17) . . . . ?
C31 S1 O101 Ca 115.1(2) . . . . ?
O1 Ca O101 S1 74.89(19) . . . . ?
O1 Ca O101 S1 153.5(2) 3_757 . . . ?
O21 Ca O101 S1 130.4(4) . . . . ?
O11 Ca O101 S1 -64.8(2) . . . . ?
O2 Ca O101 S1 -139.68(19) 3_757 . . . ?
N8 Ca O101 S1 1.2(2) . . . . ?
C10 Ca O101 S1 -45.6(2) . . . . ?
C1 Ca O101 S1 174.30(19) 3_757 . . . ?
Ca Ca O101 S1 114.86(19) 3_757 . . . ?
O103 S1 C31 F103 178.7(2) . . . . ?
O101 S1 C31 F103 57.7(3) . . . . ?
O102 S1 C31 F103 -60.7(3) . . . . ?
O103 S1 C31 F101 58.0(3) . . . . ?
O101 S1 C31 F101 -63.0(3) . . . . ?
O102 S1 C31 F101 178.6(2) . . . . ?
O103 S1 C31 F102 -60.9(3) . . . . ?
O101 S1 C31 F102 178.2(2) . . . . ?
O102 S1 C31 F102 59.8(3) . . . . ?
