# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2013
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_b
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C12 H8 N2 O7 Sr'
_chemical_formula_sum 'C12 H8 N2 O7 Sr'
_chemical_formula_weight 379.82
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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a 4.8485(12)
_cell_length_b 14.079(4)
_cell_length_c 17.186(4)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1173.2(5)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 3871
_cell_measurement_theta_min 2.37
_cell_measurement_theta_max 27.71
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.23
_exptl_crystal_size_mid 0.21
_exptl_crystal_size_min 0.18
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.150
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 752
_exptl_absorpt_coefficient_mu 4.640
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.4150
_exptl_absorpt_correction_T_max 0.4889
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 6436
_diffrn_reflns_av_R_equivalents 0.0264
_diffrn_reflns_av_sigmaI/netI 0.0477
_diffrn_reflns_limit_h_min -5
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 1.87
_diffrn_reflns_theta_max 24.99
_reflns_number_total 2062
_reflns_number_gt 1962
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H atoms bonded to O atoms of
water molecules were finded through residual Q peaks, and restricted the
distance of O---H = 0.85\%A andU~iso~(H) = 1.2,and O atoms of water
molecules were refined independently with isotropic displacement parameters
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0766P)^2^+25.4793P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 1.00(2)
_refine_ls_number_reflns 2062
_refine_ls_number_parameters 204
_refine_ls_number_restraints 3
_refine_ls_R_factor_all 0.0719
_refine_ls_R_factor_gt 0.0688
_refine_ls_wR_factor_ref 0.1757
_refine_ls_wR_factor_gt 0.1730
_refine_ls_goodness_of_fit_ref 1.003
_refine_ls_restrained_S_all 1.002
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.2212(2) 0.34953(6) 0.60804(5) 0.0182(3) Uani 1 1 d . . .
O2 O 0.7329(18) 0.0856(5) 0.6808(4) 0.0223(16) Uani 1 1 d . . .
H2 H 0.6747 0.0427 0.7085 0.033 Uiso 1 1 calc R . .
N1 N 0.0509(19) 0.1270(6) 0.8356(5) 0.0166(19) Uani 1 1 d . . .
O1 O 0.5941(17) 0.2253(5) 0.6395(5) 0.0251(18) Uani 1 1 d . . .
C1 C 0.564(2) 0.1562(8) 0.6828(6) 0.017(2) Uani 1 1 d . . .
C3 C 0.257(2) 0.0867(6) 0.7937(5) 0.016(2) Uani 1 1 d . . .
C6 C -0.375(2) 0.2625(7) 0.8983(6) 0.018(2) Uani 1 1 d . . .
H6 H -0.4353 0.1998 0.9002 0.021 Uiso 1 1 calc R . .
C13 C 0.3375(19) 0.1549(7) 0.7402(5) 0.0155(19) Uani 1 1 d . . .
C4 C 0.013(2) 0.2169(7) 0.8093(6) 0.016(2) Uani 1 1 d . . .
N2 N 0.1819(19) 0.2356(6) 0.7494(5) 0.0174(18) Uani 1 1 d . . .
C7 C -0.503(2) 0.3315(8) 0.9440(6) 0.021(2) Uani 1 1 d . . .
H7 H -0.6455 0.3142 0.9773 0.025 Uiso 1 1 calc R . .
C5 C -0.159(2) 0.2879(7) 0.8500(6) 0.019(2) Uani 1 1 d . . .
O3 O 0.2362(18) -0.0641(5) 0.8555(4) 0.0245(17) Uani 1 1 d . . .
O4 O 0.6014(17) -0.0316(5) 0.7827(5) 0.0235(18) Uani 1 1 d . . .
C11 C -0.548(2) 0.4988(8) 0.9931(6) 0.019(2) Uani 1 1 d . . .
C8 C -0.208(3) 0.4507(7) 0.8901(7) 0.022(2) Uani 1 1 d . . .
H8 H -0.1516 0.5137 0.8868 0.027 Uiso 1 1 calc R . .
C9 C -0.083(2) 0.3829(8) 0.8452(7) 0.021(2) Uani 1 1 d . . .
H9 H 0.0559 0.4007 0.8108 0.026 Uiso 1 1 calc R . .
C12 C 0.367(2) -0.0102(7) 0.8113(6) 0.017(2) Uani 1 1 d . . .
C10 C -0.420(2) 0.4254(7) 0.9405(6) 0.018(2) Uani 1 1 d . . .
O10 O -0.7176(18) 0.4730(5) 1.0454(4) 0.0220(16) Uani 1 1 d . . .
O11 O -0.4802(18) 0.5848(5) 0.9841(5) 0.0247(18) Uani 1 1 d . . .
O12 O 0.0243(18) 0.1949(6) 0.5298(5) 0.0278(19) Uani 1 1 d D . .
H12A H -0.1058 0.1705 0.5562 0.042 Uiso 1 1 d RD . .
H12B H 0.0885 0.1418 0.5147 0.042 Uiso 1 1 d RD . .
H1 H -0.06(3) 0.098(9) 0.869(7) 0.03(4) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.0245(5) 0.0136(4) 0.0166(5) -0.0005(4) -0.0035(4) 0.0050(5)
O2 0.025(4) 0.020(3) 0.021(4) 0.003(3) 0.007(4) 0.003(4)
N1 0.015(4) 0.014(4) 0.020(5) 0.000(4) 0.001(4) 0.003(3)
O1 0.031(4) 0.021(4) 0.023(4) 0.005(3) 0.007(4) 0.004(4)
C1 0.020(5) 0.016(5) 0.016(5) -0.004(5) -0.004(4) 0.003(5)
C3 0.016(5) 0.015(4) 0.016(5) -0.002(4) -0.002(5) 0.002(5)
C6 0.020(5) 0.012(5) 0.021(6) -0.003(4) 0.002(5) -0.003(4)
C13 0.017(5) 0.016(5) 0.013(5) 0.001(4) -0.004(4) -0.001(4)
C4 0.016(5) 0.015(5) 0.017(5) -0.002(4) 0.002(4) -0.004(4)
N2 0.022(5) 0.014(4) 0.017(4) -0.003(3) 0.000(4) 0.002(3)
C7 0.023(5) 0.020(6) 0.019(5) 0.002(4) 0.002(4) -0.003(5)
C5 0.027(6) 0.015(5) 0.015(5) -0.003(4) -0.005(4) 0.005(4)
O3 0.028(4) 0.016(3) 0.030(4) 0.006(3) 0.009(4) 0.002(4)
O4 0.026(4) 0.019(4) 0.025(4) 0.002(3) 0.004(3) 0.008(3)
C11 0.022(6) 0.020(5) 0.016(5) -0.004(4) -0.004(5) 0.006(4)
C8 0.030(6) 0.014(4) 0.024(5) 0.001(4) 0.006(7) -0.002(5)
C9 0.023(6) 0.020(5) 0.022(6) 0.005(4) 0.006(5) -0.002(4)
C12 0.020(6) 0.017(5) 0.016(5) -0.004(4) -0.004(4) 0.001(4)
C10 0.025(6) 0.014(5) 0.014(5) 0.000(4) -0.001(5) 0.002(4)
O10 0.030(4) 0.020(3) 0.016(3) -0.001(3) 0.008(4) -0.002(4)
O11 0.035(5) 0.014(4) 0.025(4) -0.002(3) 0.007(4) 0.002(3)
O12 0.022(4) 0.027(4) 0.034(5) 0.003(4) 0.007(4) 0.000(3)
_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
Sr1 O1 2.572(8) . ?
Sr1 O3 2.606(8) 3_556 ?
Sr1 O11 2.599(8) 2_464 ?
Sr1 O4 2.659(8) 3_656 ?
Sr1 O10 2.721(7) 2_464 ?
Sr1 O12 2.731(8) . ?
Sr1 O12 2.857(9) 4_556 ?
Sr1 N2 2.918(9) . ?
Sr1 O3 2.965(9) 3_656 ?
Sr1 C11 3.028(11) 2_464 ?
Sr1 C12 3.132(11) 3_656 ?
O2 C1 1.287(13) . ?
O2 H2 0.8200 . ?
N1 C3 1.357(14) . ?
N1 C4 1.356(14) . ?
N1 H1 0.88(14) . ?
O1 C1 1.235(13) . ?
C1 C13 1.477(14) . ?
C3 C13 1.386(14) . ?
C3 C12 1.495(14) . ?
C6 C5 1.386(15) . ?
C6 C7 1.394(15) . ?
C6 H6 0.9300 . ?
C13 N2 1.373(13) . ?
C4 N2 1.340(13) . ?
C4 C5 1.478(14) . ?
C7 C10 1.383(15) . ?
C7 H7 0.9300 . ?
C5 C9 1.389(15) . ?
O3 C12 1.248(13) . ?
O3 Sr1 2.606(8) 3_546 ?
O3 Sr1 2.965(9) 3_646 ?
O4 C12 1.274(14) . ?
O4 Sr1 2.659(8) 3_646 ?
C11 O11 1.264(13) . ?
C11 O10 1.271(14) . ?
C11 C10 1.507(14) . ?
C11 Sr1 3.028(11) 2_465 ?
C8 C10 1.390(16) . ?
C8 C9 1.371(16) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C12 Sr1 3.132(11) 3_646 ?
O10 Sr1 2.721(7) 2_465 ?
O11 Sr1 2.599(8) 2_465 ?
O12 Sr1 2.857(9) 4_456 ?
O12 H12A 0.8496 . ?
O12 H12B 0.8507 . ?
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 Sr1 O3 149.8(2) . 3_556 ?
O1 Sr1 O11 136.9(3) . 2_464 ?
O3 Sr1 O11 69.4(3) 3_556 2_464 ?
O1 Sr1 O4 93.0(3) . 3_656 ?
O3 Sr1 O4 79.1(2) 3_556 3_656 ?
O11 Sr1 O4 120.0(2) 2_464 3_656 ?
O1 Sr1 O10 135.4(3) . 2_464 ?
O3 Sr1 O10 70.2(2) 3_556 2_464 ?
O11 Sr1 O10 49.2(2) 2_464 2_464 ?
O4 Sr1 O10 72.8(2) 3_656 2_464 ?
O1 Sr1 O12 78.9(3) . . ?
O3 Sr1 O12 101.1(2) 3_556 . ?
O11 Sr1 O12 73.9(2) 2_464 . ?
O4 Sr1 O12 164.3(2) 3_656 . ?
O10 Sr1 O12 122.3(2) 2_464 . ?
O1 Sr1 O12 70.4(2) . 4_556 ?
O3 Sr1 O12 137.7(2) 3_556 4_556 ?
O11 Sr1 O12 68.3(3) 2_464 4_556 ?
O4 Sr1 O12 123.9(2) 3_656 4_556 ?
O10 Sr1 O12 82.9(2) 2_464 4_556 ?
O12 Sr1 O12 66.25(17) . 4_556 ?
O1 Sr1 N2 59.8(2) . . ?
O3 Sr1 N2 90.0(2) 3_556 . ?
O11 Sr1 N2 148.0(3) 2_464 . ?
O4 Sr1 N2 77.2(2) 3_656 . ?
O10 Sr1 N2 146.5(2) 2_464 . ?
O12 Sr1 N2 87.1(2) . . ?
O12 Sr1 N2 127.1(2) 4_556 . ?
O1 Sr1 O3 67.1(2) . 3_656 ?
O3 Sr1 O3 120.9(2) 3_556 3_656 ?
O11 Sr1 O3 115.2(2) 2_464 3_656 ?
O4 Sr1 O3 46.0(2) 3_656 3_656 ?
O10 Sr1 O3 73.3(2) 2_464 3_656 ?
O12 Sr1 O3 137.8(2) . 3_656 ?
O12 Sr1 O3 79.0(2) 4_556 3_656 ?
N2 Sr1 O3 96.2(2) . 3_656 ?
O1 Sr1 C11 144.3(3) . 2_464 ?
O3 Sr1 C11 65.9(3) 3_556 2_464 ?
O11 Sr1 C11 24.5(3) 2_464 2_464 ?
O4 Sr1 C11 96.1(3) 3_656 2_464 ?
O10 Sr1 C11 24.8(3) 2_464 2_464 ?
O12 Sr1 C11 98.3(3) . 2_464 ?
O12 Sr1 C11 75.9(3) 4_556 2_464 ?
N2 Sr1 C11 155.9(3) . 2_464 ?
O3 Sr1 C11 95.5(3) 3_656 2_464 ?
O1 Sr1 C12 83.6(3) . 3_656 ?
O3 Sr1 C12 98.1(3) 3_556 3_656 ?
O11 Sr1 C12 115.1(3) 2_464 3_656 ?
O4 Sr1 C12 23.7(3) 3_656 3_656 ?
O10 Sr1 C12 66.4(2) 2_464 3_656 ?
O12 Sr1 C12 160.7(3) . 3_656 ?
O12 Sr1 C12 100.2(3) 4_556 3_656 ?
N2 Sr1 C12 91.1(3) . 3_656 ?
O3 Sr1 C12 23.4(2) 3_656 3_656 ?
C11 Sr1 C12 91.2(3) 2_464 3_656 ?
C1 O2 H2 109.5 . . ?
C3 N1 C4 108.2(9) . . ?
C3 N1 H1 126(8) . . ?
C4 N1 H1 125(8) . . ?
C1 O1 Sr1 125.5(7) . . ?
O1 C1 O2 121.1(9) . . ?
O1 C1 C13 120.0(9) . . ?
O2 C1 C13 118.8(9) . . ?
N1 C3 C13 105.6(8) . . ?
N1 C3 C12 122.5(9) . . ?
C13 C3 C12 131.7(10) . . ?
C5 C6 C7 119.6(9) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
N2 C13 C3 110.0(8) . . ?
N2 C13 C1 118.4(9) . . ?
C3 C13 C1 131.4(9) . . ?
N2 C4 N1 110.9(9) . . ?
N2 C4 C5 125.1(9) . . ?
N1 C4 C5 123.3(9) . . ?
C4 N2 C13 105.2(8) . . ?
C4 N2 Sr1 141.9(7) . . ?
C13 N2 Sr1 108.8(6) . . ?
C6 C7 C10 120.8(10) . . ?
C6 C7 H7 119.6 . . ?
C10 C7 H7 119.6 . . ?
C6 C5 C9 119.0(10) . . ?
C6 C5 C4 122.5(9) . . ?
C9 C5 C4 118.3(10) . . ?
C12 O3 Sr1 149.7(7) . 3_546 ?
C12 O3 Sr1 85.8(7) . 3_646 ?
Sr1 O3 Sr1 120.9(2) 3_546 3_646 ?
C12 O4 Sr1 99.5(6) . 3_646 ?
O11 C11 O10 121.9(10) . . ?
O11 C11 C10 118.5(10) . . ?
O10 C11 C10 119.6(10) . . ?
O11 C11 Sr1 58.4(5) . 2_465 ?
O10 C11 Sr1 64.0(5) . 2_465 ?
C10 C11 Sr1 171.7(8) . 2_465 ?
C10 C8 C9 120.0(10) . . ?
C10 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C5 121.3(11) . . ?
C8 C9 H9 119.3 . . ?
C5 C9 H9 119.3 . . ?
O3 C12 O4 123.0(10) . . ?
O3 C12 C3 119.8(10) . . ?
O4 C12 C3 117.2(10) . . ?
O3 C12 Sr1 70.8(6) . 3_646 ?
O4 C12 Sr1 56.9(5) . 3_646 ?
C3 C12 Sr1 153.2(7) . 3_646 ?
C8 C10 C7 119.2(10) . . ?
C8 C10 C11 120.1(10) . . ?
C7 C10 C11 120.6(10) . . ?
C11 O10 Sr1 91.2(6) . 2_465 ?
C11 O11 Sr1 97.1(7) . 2_465 ?
Sr1 O12 Sr1 139.7(3) . 4_456 ?
Sr1 O12 H12A 108.6 . . ?
Sr1 O12 H12A 88.5 4_456 . ?
Sr1 O12 H12B 136.3 . . ?
Sr1 O12 H12B 75.1 4_456 . ?
H12A O12 H12B 94.6 . . ?
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
O3 Sr1 O1 C1 22.1(11) 3_556 . . . ?
O11 Sr1 O1 C1 -122.4(8) 2_464 . . . ?
O4 Sr1 O1 C1 95.5(8) 3_656 . . . ?
O10 Sr1 O1 C1 163.8(7) 2_464 . . . ?
O12 Sr1 O1 C1 -70.9(8) . . . . ?
O12 Sr1 O1 C1 -139.5(9) 4_556 . . . ?
N2 Sr1 O1 C1 22.2(8) . . . . ?
O3 Sr1 O1 C1 134.5(9) 3_656 . . . ?
C11 Sr1 O1 C1 -159.7(8) 2_464 . . . ?
C12 Sr1 O1 C1 117.2(8) 3_656 . . . ?
Sr1 O1 C1 O2 162.6(7) . . . . ?
Sr1 O1 C1 C13 -19.6(13) . . . . ?
C4 N1 C3 C13 -1.2(11) . . . . ?
C4 N1 C3 C12 175.3(9) . . . . ?
N1 C3 C13 N2 -0.1(11) . . . . ?
C12 C3 C13 N2 -176.2(10) . . . . ?
N1 C3 C13 C1 174.8(10) . . . . ?
C12 C3 C13 C1 -1.3(19) . . . . ?
O1 C1 C13 N2 -6.7(14) . . . . ?
O2 C1 C13 N2 171.2(9) . . . . ?
O1 C1 C13 C3 178.7(10) . . . . ?
O2 C1 C13 C3 -3.4(16) . . . . ?
C3 N1 C4 N2 2.2(12) . . . . ?
C3 N1 C4 C5 -168.8(10) . . . . ?
N1 C4 N2 C13 -2.2(11) . . . . ?
C5 C4 N2 C13 168.5(10) . . . . ?
N1 C4 N2 Sr1 150.4(8) . . . . ?
C5 C4 N2 Sr1 -38.9(17) . . . . ?
C3 C13 N2 C4 1.4(11) . . . . ?
C1 C13 N2 C4 -174.3(9) . . . . ?
C3 C13 N2 Sr1 -161.1(6) . . . . ?
C1 C13 N2 Sr1 23.2(10) . . . . ?
O1 Sr1 N2 C4 -173.3(11) . . . . ?
O3 Sr1 N2 C4 6.7(11) 3_556 . . . ?
O11 Sr1 N2 C4 -41.8(13) 2_464 . . . ?
O4 Sr1 N2 C4 85.5(11) 3_656 . . . ?
O10 Sr1 N2 C4 58.8(13) 2_464 . . . ?
O12 Sr1 N2 C4 -94.5(11) . . . . ?
O12 Sr1 N2 C4 -151.5(10) 4_556 . . . ?
O3 Sr1 N2 C4 127.7(11) 3_656 . . . ?
C11 Sr1 N2 C4 9.3(15) 2_464 . . . ?
C12 Sr1 N2 C4 104.8(11) 3_656 . . . ?
O1 Sr1 N2 C13 -21.3(6) . . . . ?
O3 Sr1 N2 C13 158.6(6) 3_556 . . . ?
O11 Sr1 N2 C13 110.2(7) 2_464 . . . ?
O4 Sr1 N2 C13 -122.5(7) 3_656 . . . ?
O10 Sr1 N2 C13 -149.2(6) 2_464 . . . ?
O12 Sr1 N2 C13 57.5(6) . . . . ?
O12 Sr1 N2 C13 0.5(7) 4_556 . . . ?
O3 Sr1 N2 C13 -80.3(6) 3_656 . . . ?
C11 Sr1 N2 C13 161.3(7) 2_464 . . . ?
C12 Sr1 N2 C13 -103.2(6) 3_656 . . . ?
C5 C6 C7 C10 1.4(17) . . . . ?
C7 C6 C5 C9 -3.4(16) . . . . ?
C7 C6 C5 C4 170.4(10) . . . . ?
N2 C4 C5 C6 164.2(10) . . . . ?
N1 C4 C5 C6 -26.1(16) . . . . ?
N2 C4 C5 C9 -22.0(16) . . . . ?
N1 C4 C5 C9 147.7(11) . . . . ?
C10 C8 C9 C5 -1.4(18) . . . . ?
C6 C5 C9 C8 3.4(17) . . . . ?
C4 C5 C9 C8 -170.6(10) . . . . ?
Sr1 O3 C12 O4 -129.9(11) 3_546 . . . ?
Sr1 O3 C12 O4 23.6(10) 3_646 . . . ?
Sr1 O3 C12 C3 53.8(17) 3_546 . . . ?
Sr1 O3 C12 C3 -152.8(9) 3_646 . . . ?
Sr1 O3 C12 Sr1 -153.5(12) 3_546 . . 3_646 ?
Sr1 O4 C12 O3 -26.8(11) 3_646 . . . ?
Sr1 O4 C12 C3 149.6(7) 3_646 . . . ?
N1 C3 C12 O3 14.1(15) . . . . ?
C13 C3 C12 O3 -170.4(10) . . . . ?
N1 C3 C12 O4 -162.5(10) . . . . ?
C13 C3 C12 O4 13.0(17) . . . . ?
N1 C3 C12 Sr1 -92.8(19) . . . 3_646 ?
C13 C3 C12 Sr1 82.7(18) . . . 3_646 ?
C9 C8 C10 C7 -0.6(17) . . . . ?
C9 C8 C10 C11 176.7(11) . . . . ?
C6 C7 C10 C8 0.6(17) . . . . ?
C6 C7 C10 C11 -176.7(10) . . . . ?
O11 C11 C10 C8 7.8(16) . . . . ?
O10 C11 C10 C8 -171.7(11) . . . . ?
Sr1 C11 C10 C8 -58(6) 2_465 . . . ?
O11 C11 C10 C7 -174.9(11) . . . . ?
O10 C11 C10 C7 5.6(16) . . . . ?
Sr1 C11 C10 C7 119(5) 2_465 . . . ?
O11 C11 O10 Sr1 -7.9(11) . . . 2_465 ?
C10 C11 O10 Sr1 171.5(9) . . . 2_465 ?
O10 C11 O11 Sr1 8.4(12) . . . 2_465 ?
C10 C11 O11 Sr1 -171.1(8) . . . 2_465 ?
O1 Sr1 O12 Sr1 -147.2(5) . . . 4_456 ?
O3 Sr1 O12 Sr1 63.5(5) 3_556 . . 4_456 ?
O11 Sr1 O12 Sr1 -1.0(5) 2_464 . . 4_456 ?
O4 Sr1 O12 Sr1 152.9(7) 3_656 . . 4_456 ?
O10 Sr1 O12 Sr1 -10.0(6) 2_464 . . 4_456 ?
O12 Sr1 O12 Sr1 -73.9(6) 4_556 . . 4_456 ?
N2 Sr1 O12 Sr1 153.0(5) . . . 4_456 ?
O3 Sr1 O12 Sr1 -111.1(5) 3_656 . . 4_456 ?
C11 Sr1 O12 Sr1 -3.4(5) 2_464 . . 4_456 ?
C12 Sr1 O12 Sr1 -122.0(7) 3_656 . . 4_456 ?
_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full 24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 0.833
_refine_diff_density_min -0.636
_refine_diff_density_rms 0.118
_database_code_depnum_ccdc_archive 'CCDC 921448'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_a
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C12 H6 N2 O6 Sr'
_chemical_formula_sum 'C12 H6 N2 O6 Sr'
_chemical_formula_weight 361.81
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'
Sr Sr -1.5307 3.2498 '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 4.3052(4)
_cell_length_b 19.6847(19)
_cell_length_c 13.8025(13)
_cell_angle_alpha 90.00
_cell_angle_beta 91.6560(10)
_cell_angle_gamma 90.00
_cell_volume 1169.23(19)
_cell_formula_units_Z 4
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 2383
_cell_measurement_theta_min 2.54
_cell_measurement_theta_max 26.73
_exptl_crystal_description needle-like
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.21
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.19
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.055
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 712
_exptl_absorpt_coefficient_mu 4.644
_exptl_absorpt_correction_type Multi-scan
_exptl_absorpt_correction_T_min 0.4421
_exptl_absorpt_correction_T_max 0.4723
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 7147
_diffrn_reflns_av_R_equivalents 0.0444
_diffrn_reflns_av_sigmaI/netI 0.0513
_diffrn_reflns_limit_h_min -4
_diffrn_reflns_limit_h_max 5
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 25
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 1.80
_diffrn_reflns_theta_max 27.56
_reflns_number_total 2688
_reflns_number_gt 2181
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0348P)^2^+0.0162P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 2688
_refine_ls_number_parameters 211
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0467
_refine_ls_R_factor_gt 0.0335
_refine_ls_wR_factor_ref 0.0771
_refine_ls_wR_factor_gt 0.0721
_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
Sr1 Sr 1.07415(6) 0.608800(13) 1.022806(18) 0.02066(10) Uani 1 1 d . . .
N1 N 0.9549(5) 0.67543(11) 0.83860(15) 0.0206(5) Uani 1 1 d . . .
N2 N 0.9053(6) 0.72218(12) 0.69298(17) 0.0232(5) Uani 1 1 d . . .
C4 C 0.6264(7) 0.61316(14) 0.7134(2) 0.0217(6) Uani 1 1 d . . .
C2 C 1.1242(6) 0.73470(14) 0.8356(2) 0.0207(6) Uani 1 1 d . . .
C9 C 0.5653(6) 0.55522(14) 0.76798(19) 0.0192(6) Uani 1 1 d . . .
C10 C 0.6701(7) 0.54586(14) 0.87246(19) 0.0204(6) Uani 1 1 d . . .
C1 C 1.0939(7) 0.76411(14) 0.7450(2) 0.0226(6) Uani 1 1 d . . .
C3 C 0.8260(7) 0.66867(14) 0.74989(19) 0.0204(6) Uani 1 1 d . . .
C8 C 0.3941(8) 0.50257(17) 0.7266(2) 0.0304(7) Uani 1 1 d . . .
C5 C 0.5020(8) 0.61681(18) 0.6188(2) 0.0339(8) Uani 1 1 d . . .
C7 C 0.2752(9) 0.50706(19) 0.6327(2) 0.0393(8) Uani 1 1 d . . .
C6 C 0.3274(9) 0.5649(2) 0.5799(2) 0.0409(9) Uani 1 1 d . . .
O5 O 0.5454(5) 0.58120(11) 0.93661(14) 0.0262(5) Uani 1 1 d . . .
O4 O 1.2236(6) 0.73542(11) 1.00315(15) 0.0387(6) Uani 1 1 d . . .
O6 O 0.8794(5) 0.50344(10) 0.89177(14) 0.0313(5) Uani 1 1 d . . .
O3 O 1.4606(6) 0.81348(12) 0.91794(18) 0.0436(6) Uani 1 1 d . . .
H3 H 1.4602 0.8268 0.8616 0.065 Uiso 1 1 calc R . .
O2 O 1.1162(6) 0.84784(12) 0.62275(16) 0.0407(6) Uani 1 1 d . . .
O1 O 1.4533(5) 0.85386(12) 0.7472(2) 0.0478(7) Uani 1 1 d . . .
C12 C 1.2767(8) 0.76163(15) 0.9245(2) 0.0295(7) Uani 1 1 d . . .
C11 C 1.2283(7) 0.82621(15) 0.7018(2) 0.0285(7) Uani 1 1 d . . .
H1 H 0.859(7) 0.7293(16) 0.633(2) 0.029(9) Uiso 1 1 d . . .
H4 H 0.157(9) 0.4704(19) 0.607(3) 0.050(11) Uiso 1 1 d . . .
H5 H 0.348(8) 0.465(2) 0.766(3) 0.047(11) Uiso 1 1 d . . .
H2 H 0.566(9) 0.6598(19) 0.583(3) 0.049(10) Uiso 1 1 d . . .
H25 H 0.261(10) 0.570(2) 0.521(3) 0.069(13) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sr1 0.02150(15) 0.01871(15) 0.02175(15) -0.00104(10) 0.00030(10) 0.00284(11)
N1 0.0242(13) 0.0196(12) 0.0181(11) 0.0010(9) -0.0002(10) -0.0016(10)
N2 0.0326(14) 0.0191(13) 0.0178(12) 0.0053(10) 0.0005(11) -0.0030(10)
C4 0.0242(15) 0.0208(15) 0.0200(13) 0.0003(11) -0.0022(11) 0.0005(12)
C2 0.0197(14) 0.0169(14) 0.0254(14) -0.0009(11) -0.0002(12) 0.0010(11)
C9 0.0205(14) 0.0194(15) 0.0177(13) -0.0008(11) -0.0004(11) -0.0008(11)
C10 0.0234(15) 0.0182(14) 0.0198(13) 0.0024(11) 0.0028(12) -0.0061(12)
C1 0.0247(15) 0.0176(14) 0.0258(14) 0.0003(11) 0.0053(12) -0.0008(12)
C3 0.0238(15) 0.0169(14) 0.0208(13) 0.0033(11) 0.0024(11) 0.0018(12)
C8 0.0391(19) 0.0261(17) 0.0260(15) -0.0010(13) -0.0016(14) -0.0088(14)
C5 0.043(2) 0.036(2) 0.0227(15) 0.0044(14) -0.0054(14) -0.0073(15)
C7 0.048(2) 0.040(2) 0.0300(16) -0.0073(15) -0.0084(15) -0.0146(17)
C6 0.052(2) 0.049(2) 0.0217(16) -0.0006(15) -0.0130(16) -0.0111(18)
O5 0.0268(11) 0.0314(12) 0.0207(10) -0.0074(9) 0.0038(9) -0.0028(9)
O4 0.0601(16) 0.0277(13) 0.0274(12) -0.0049(10) -0.0104(11) -0.0056(11)
O6 0.0380(13) 0.0284(12) 0.0274(11) 0.0073(9) -0.0019(10) 0.0109(10)
O3 0.0514(16) 0.0302(14) 0.0483(14) -0.0010(11) -0.0147(13) -0.0157(11)
O2 0.0607(17) 0.0310(13) 0.0312(12) 0.0092(10) 0.0139(12) -0.0084(11)
O1 0.0304(13) 0.0271(14) 0.086(2) 0.0142(13) -0.0020(13) -0.0078(10)
C12 0.0348(18) 0.0185(15) 0.0349(17) -0.0027(13) -0.0037(14) -0.0026(13)
C11 0.0272(16) 0.0188(15) 0.0401(17) 0.0008(13) 0.0112(14) 0.0021(13)
_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
Sr1 O5 2.443(2) 1_655 ?
Sr1 O6 2.510(2) 3_767 ?
Sr1 O2 2.584(2) 4_576 ?
Sr1 O4 2.590(2) . ?
Sr1 O5 2.595(2) . ?
Sr1 O2 2.809(3) 4_676 ?
Sr1 O6 2.861(2) . ?
Sr1 N1 2.894(2) . ?
Sr1 C11 3.189(3) 4_576 ?
Sr1 O1 3.240(3) 4_576 ?
Sr1 Sr1 4.3052(4) 1_455 ?
Sr1 Sr1 4.3052(4) 1_655 ?
N1 C3 1.336(3) . ?
N1 C2 1.377(3) . ?
N2 C1 1.350(4) . ?
N2 C3 1.363(3) . ?
N2 H1 0.86(3) . ?
C4 C9 1.396(4) . ?
C4 C5 1.399(4) . ?
C4 C3 1.470(4) . ?
C2 C1 1.380(4) . ?
C2 C12 1.474(4) . ?
C9 C8 1.385(4) . ?
C9 C10 1.510(4) . ?
C10 O6 1.251(3) . ?
C10 O5 1.258(3) . ?
C1 C11 1.485(4) . ?
C8 C7 1.382(4) . ?
C8 H5 0.95(4) . ?
C5 C6 1.369(5) . ?
C5 H2 1.02(4) . ?
C7 C6 1.374(5) . ?
C7 H4 0.95(4) . ?
C6 H25 0.87(4) . ?
O5 Sr1 2.443(2) 1_455 ?
O4 C12 1.229(4) . ?
O6 Sr1 2.510(2) 3_767 ?
O3 C12 1.297(4) . ?
O3 H3 0.8200 . ?
O2 C11 1.255(4) . ?
O2 Sr1 2.584(2) 4_675 ?
O2 Sr1 2.809(3) 4_575 ?
O1 C11 1.261(4) . ?
O1 Sr1 3.240(3) 4_675 ?
C11 Sr1 3.189(3) 4_675 ?
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
O5 Sr1 O6 88.68(7) 1_655 3_767 ?
O5 Sr1 O2 172.26(7) 1_655 4_576 ?
O6 Sr1 O2 95.26(7) 3_767 4_576 ?
O5 Sr1 O4 87.18(8) 1_655 . ?
O6 Sr1 O4 151.60(7) 3_767 . ?
O2 Sr1 O4 86.20(8) 4_576 . ?
O5 Sr1 O5 117.38(7) 1_655 . ?
O6 Sr1 O5 95.05(7) 3_767 . ?
O2 Sr1 O5 68.98(7) 4_576 . ?
O4 Sr1 O5 111.75(7) . . ?
O5 Sr1 O2 67.47(6) 1_655 4_676 ?
O6 Sr1 O2 89.02(7) 3_767 4_676 ?
O2 Sr1 O2 105.86(7) 4_576 4_676 ?
O4 Sr1 O2 63.50(7) . 4_676 ?
O5 Sr1 O2 173.66(6) . 4_676 ?
O5 Sr1 O6 76.31(7) 1_655 . ?
O6 Sr1 O6 71.14(7) 3_767 . ?
O2 Sr1 O6 111.27(7) 4_576 . ?
O4 Sr1 O6 134.45(6) . . ?
O5 Sr1 O6 47.26(6) . . ?
O2 Sr1 O6 139.00(6) 4_676 . ?
O5 Sr1 N1 78.56(7) 1_655 . ?
O6 Sr1 N1 145.24(6) 3_767 . ?
O2 Sr1 N1 101.57(7) 4_576 . ?
O4 Sr1 N1 60.67(6) . . ?
O5 Sr1 N1 63.96(6) . . ?
O2 Sr1 N1 114.68(7) 4_676 . ?
O6 Sr1 N1 74.45(6) . . ?
O5 Sr1 C11 151.58(8) 1_655 4_576 ?
O6 Sr1 C11 91.25(7) 3_767 4_576 ?
O2 Sr1 C11 22.08(8) 4_576 4_576 ?
O4 Sr1 C11 79.52(7) . 4_576 ?
O5 Sr1 C11 90.93(7) . 4_576 ?
O2 Sr1 C11 84.11(8) 4_676 4_576 ?
O6 Sr1 C11 130.21(7) . 4_576 ?
N1 Sr1 C11 115.09(7) . 4_576 ?
O5 Sr1 O1 132.43(6) 1_655 4_576 ?
O6 Sr1 O1 76.32(6) 3_767 4_576 ?
O2 Sr1 O1 42.99(7) 4_576 4_576 ?
O4 Sr1 O1 85.93(7) . 4_576 ?
O5 Sr1 O1 108.83(6) . 4_576 ?
O2 Sr1 O1 67.40(6) 4_676 4_576 ?
O6 Sr1 O1 135.76(6) . 4_576 ?
N1 Sr1 O1 135.06(6) . 4_576 ?
C11 Sr1 O1 22.61(7) 4_576 4_576 ?
O5 Sr1 Sr1 147.64(5) 1_655 1_455 ?
O6 Sr1 Sr1 93.79(5) 3_767 1_455 ?
O2 Sr1 Sr1 38.88(6) 4_576 1_455 ?
O4 Sr1 Sr1 104.56(6) . 1_455 ?
O5 Sr1 Sr1 30.25(4) . 1_455 ?
O2 Sr1 Sr1 144.74(4) 4_676 1_455 ?
O6 Sr1 Sr1 74.05(4) . 1_455 ?
N1 Sr1 Sr1 81.25(5) . 1_455 ?
C11 Sr1 Sr1 60.71(6) 4_576 1_455 ?
O1 Sr1 Sr1 79.15(4) 4_576 1_455 ?
O5 Sr1 Sr1 32.36(5) 1_655 1_655 ?
O6 Sr1 Sr1 86.21(5) 3_767 1_655 ?
O2 Sr1 Sr1 141.12(6) 4_576 1_655 ?
O4 Sr1 Sr1 75.44(6) . 1_655 ?
O5 Sr1 Sr1 149.75(4) . 1_655 ?
O2 Sr1 Sr1 35.26(4) 4_676 1_655 ?
O6 Sr1 Sr1 105.95(4) . 1_655 ?
N1 Sr1 Sr1 98.75(5) . 1_655 ?
C11 Sr1 Sr1 119.29(6) 4_576 1_655 ?
O1 Sr1 Sr1 100.85(4) 4_576 1_655 ?
Sr1 Sr1 Sr1 180.0 1_455 1_655 ?
C3 N1 C2 105.2(2) . . ?
C3 N1 Sr1 144.93(18) . . ?
C2 N1 Sr1 109.28(16) . . ?
C1 N2 C3 108.8(2) . . ?
C1 N2 H1 122(2) . . ?
C3 N2 H1 129(2) . . ?
C9 C4 C5 118.2(3) . . ?
C9 C4 C3 122.7(2) . . ?
C5 C4 C3 119.1(3) . . ?
N1 C2 C1 110.3(2) . . ?
N1 C2 C12 120.2(2) . . ?
C1 C2 C12 129.2(3) . . ?
C8 C9 C4 119.7(3) . . ?
C8 C9 C10 116.3(2) . . ?
C4 C9 C10 124.0(2) . . ?
O6 C10 O5 122.6(3) . . ?
O6 C10 C9 118.6(2) . . ?
O5 C10 C9 118.9(3) . . ?
N2 C1 C2 105.4(2) . . ?
N2 C1 C11 121.7(3) . . ?
C2 C1 C11 132.9(3) . . ?
N1 C3 N2 110.3(2) . . ?
N1 C3 C4 127.7(2) . . ?
N2 C3 C4 122.1(2) . . ?
C7 C8 C9 121.1(3) . . ?
C7 C8 H5 121(2) . . ?
C9 C8 H5 118(2) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H2 126(2) . . ?
C4 C5 H2 113(2) . . ?
C6 C7 C8 119.3(3) . . ?
C6 C7 H4 122(2) . . ?
C8 C7 H4 119(2) . . ?
C5 C6 C7 120.4(3) . . ?
C5 C6 H25 116(3) . . ?
C7 C6 H25 123(3) . . ?
C10 O5 Sr1 147.46(19) . 1_455 ?
C10 O5 Sr1 92.97(17) . . ?
Sr1 O5 Sr1 117.38(7) 1_455 . ?
C12 O4 Sr1 123.34(19) . . ?
C10 O6 Sr1 137.28(19) . 3_767 ?
C10 O6 Sr1 81.20(16) . . ?
Sr1 O6 Sr1 108.86(7) 3_767 . ?
C12 O3 H3 109.5 . . ?
C11 O2 Sr1 107.2(2) . 4_675 ?
C11 O2 Sr1 145.4(2) . 4_575 ?
Sr1 O2 Sr1 105.86(7) 4_675 4_575 ?
C11 O1 Sr1 76.45(19) . 4_675 ?
O4 C12 O3 121.5(3) . . ?
O4 C12 C2 119.6(3) . . ?
O3 C12 C2 118.9(3) . . ?
O2 C11 O1 123.8(3) . . ?
O2 C11 C1 118.9(3) . . ?
O1 C11 C1 117.3(3) . . ?
O2 C11 Sr1 50.69(16) . 4_675 ?
O1 C11 Sr1 80.94(19) . 4_675 ?
C1 C11 Sr1 146.9(2) . 4_675 ?
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full 27.56
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max 0.690
_refine_diff_density_min -0.488
_refine_diff_density_rms 0.090
_database_code_depnum_ccdc_archive 'CCDC 929843'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_cd1
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C12 H10 Cd N2 O8'
_chemical_formula_sum 'C12 H10 Cd N2 O8'
_chemical_formula_weight 422.62
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M C2/c
_symmetry_space_group_name_Hall '-C 2yc '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
_cell_length_a 14.9826(15)
_cell_length_b 9.5917(10)
_cell_length_c 19.639(2)
_cell_angle_alpha 90.00
_cell_angle_beta 101.4060(10)
_cell_angle_gamma 90.00
_cell_volume 2766.6(5)
_cell_formula_units_Z 8
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 3214
_cell_measurement_theta_min 2.54
_cell_measurement_theta_max 27.50
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.19
_exptl_crystal_size_min 0.19
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.029
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1664
_exptl_absorpt_coefficient_mu 1.626
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.7369
_exptl_absorpt_correction_T_max 0.7475
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 8123
_diffrn_reflns_av_R_equivalents 0.0239
_diffrn_reflns_av_sigmaI/netI 0.0302
_diffrn_reflns_limit_h_min -17
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -12
_diffrn_reflns_limit_k_max 10
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 23
_diffrn_reflns_theta_min 2.12
_diffrn_reflns_theta_max 27.55
_reflns_number_total 3170
_reflns_number_gt 2563
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0454P)^2^+0.0845P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 3170
_refine_ls_number_parameters 232
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0412
_refine_ls_R_factor_gt 0.0300
_refine_ls_wR_factor_ref 0.0791
_refine_ls_wR_factor_gt 0.0737
_refine_ls_goodness_of_fit_ref 1.038
_refine_ls_restrained_S_all 1.038
_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
Cd1 Cd 0.088051(15) 1.07556(2) 0.077324(11) 0.03436(10) Uani 1 1 d . . .
N2 N 0.29367(18) 0.7360(3) 0.14558(14) 0.0318(6) Uani 1 1 d . . .
O2 O 0.18419(17) 0.4845(2) 0.01998(13) 0.0441(6) Uani 1 1 d . . .
O3 O 0.11730(16) 1.2676(2) 0.13828(11) 0.0441(5) Uani 1 1 d . . .
C3 C 0.2443(2) 0.5307(3) 0.07136(16) 0.0346(7) Uani 1 1 d . . .
C1 C 0.26980(19) 0.8689(3) 0.15259(14) 0.0285(6) Uani 1 1 d . . .
N1 N 0.19720(16) 0.9020(2) 0.10408(13) 0.0292(5) Uani 1 1 d . . .
C4 C 0.32048(19) 0.9660(3) 0.20424(15) 0.0296(6) Uani 1 1 d . . .
O26 O 0.30816(15) 0.4602(2) 0.10184(12) 0.0418(5) Uani 1 1 d . . .
C9 C 0.37201(19) 0.9261(3) 0.26959(15) 0.0298(6) Uani 1 1 d . . .
C10 C 0.11505(19) 1.2786(3) 0.20176(16) 0.0357(7) Uani 1 1 d . . .
C2 C 0.23504(19) 0.6774(3) 0.09179(15) 0.0306(6) Uani 1 1 d . . .
C8 C 0.4161(2) 1.0282(3) 0.31334(16) 0.0378(7) Uani 1 1 d . . .
H8 H 0.4496 1.0023 0.3565 0.045 Uiso 1 1 calc R . .
C6 C 0.3619(2) 1.2072(3) 0.23172(18) 0.0407(7) Uani 1 1 d . . .
H6 H 0.3585 1.3007 0.2189 0.049 Uiso 1 1 calc R . .
C7 C 0.4121(2) 1.1681(4) 0.29498(18) 0.0418(7) Uani 1 1 d . . .
H7 H 0.4432 1.2345 0.3252 0.050 Uiso 1 1 calc R . .
C5 C 0.3163(2) 1.1080(3) 0.18691(17) 0.0373(7) Uani 1 1 d . . .
H5 H 0.2821 1.1360 0.1443 0.045 Uiso 1 1 calc R . .
O5 O 0.1367(3) 1.2070(3) -0.0044(2) 0.0652(9) Uani 1 1 d . . .
O7 O -0.05373(15) 1.1093(2) 0.00630(12) 0.0418(5) Uani 1 1 d . . .
O6 O 0.07739(16) 0.6683(2) -0.02731(12) 0.0487(6) Uani 1 1 d . . .
C11 C 0.0965(2) 0.7807(3) 0.00719(15) 0.0342(6) Uani 1 1 d . . .
O8 O 0.0017(2) 0.9864(3) 0.15272(15) 0.0458(6) Uani 1 1 d . . .
C17 C 0.17567(18) 0.7817(3) 0.06591(14) 0.0293(6) Uani 1 1 d . . .
O23 O 0.09937(17) 1.1783(2) 0.23921(11) 0.0498(6) Uani 1 1 d . . .
H13 H 0.163(3) 1.163(5) -0.031(2) 0.059(13) Uiso 1 1 d . . .
H12 H 0.180(3) 1.188(5) 0.023(2) 0.060(17) Uiso 1 1 d . . .
H10 H -0.051(4) 0.986(5) 0.144(3) 0.077(17) Uiso 1 1 d . . .
H11 H 0.017(3) 1.042(5) 0.177(2) 0.061(15) Uiso 1 1 d . . .
H26 H 0.325(2) 0.706(4) 0.1738(17) 0.038(10) Uiso 1 1 d . . .
H25 H 0.150(4) 0.547(6) 0.006(3) 0.11(2) Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cd1 0.04030(15) 0.02487(13) 0.03323(14) -0.00114(9) -0.00412(10) 0.00181(9)
N2 0.0342(13) 0.0282(13) 0.0299(13) 0.0000(11) -0.0008(11) 0.0067(11)
O2 0.0536(14) 0.0268(12) 0.0456(14) -0.0061(10) -0.0052(11) 0.0046(11)
O3 0.0619(14) 0.0354(12) 0.0317(12) -0.0077(9) 0.0011(10) -0.0029(11)
C3 0.0400(16) 0.0264(14) 0.0371(17) -0.0015(13) 0.0071(13) 0.0015(13)
C1 0.0320(14) 0.0241(14) 0.0280(15) 0.0021(11) 0.0023(12) 0.0010(12)
N1 0.0327(12) 0.0240(12) 0.0285(13) 0.0007(9) 0.0002(10) 0.0005(10)
C4 0.0308(14) 0.0256(14) 0.0314(15) 0.0001(11) 0.0035(12) -0.0012(12)
O26 0.0450(12) 0.0299(11) 0.0478(14) -0.0029(10) 0.0025(10) 0.0090(10)
C9 0.0335(14) 0.0262(15) 0.0284(15) 0.0017(11) 0.0025(12) -0.0011(11)
C10 0.0320(14) 0.0313(16) 0.0389(17) -0.0031(13) -0.0048(13) -0.0001(12)
C2 0.0345(14) 0.0277(14) 0.0293(15) -0.0007(12) 0.0053(12) 0.0012(12)
C8 0.0394(16) 0.0380(17) 0.0332(16) -0.0025(13) 0.0000(13) -0.0081(14)
C6 0.0461(17) 0.0256(15) 0.051(2) 0.0018(13) 0.0104(15) -0.0040(13)
C7 0.0447(17) 0.0359(17) 0.0453(19) -0.0090(15) 0.0097(15) -0.0109(14)
C5 0.0383(16) 0.0292(15) 0.0413(18) 0.0044(13) 0.0007(14) -0.0010(13)
O5 0.103(3) 0.0387(16) 0.064(2) -0.0102(15) 0.041(2) -0.0110(17)
O7 0.0425(12) 0.0335(12) 0.0404(13) -0.0026(10) -0.0140(10) 0.0055(10)
O6 0.0546(13) 0.0336(12) 0.0473(14) -0.0098(10) -0.0152(11) 0.0034(11)
C11 0.0371(15) 0.0284(15) 0.0340(16) 0.0001(12) -0.0008(13) -0.0007(13)
O8 0.0493(17) 0.0393(15) 0.0456(15) -0.0007(12) 0.0015(12) -0.0076(13)
C17 0.0339(14) 0.0237(14) 0.0286(14) 0.0005(11) 0.0022(12) 0.0002(11)
O23 0.0673(15) 0.0374(13) 0.0368(13) -0.0004(10) -0.0088(11) -0.0186(12)
_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
Cd1 O3 2.193(2) . ?
Cd1 O5 2.271(3) . ?
Cd1 O8 2.314(3) . ?
Cd1 N1 2.320(2) . ?
Cd1 O7 2.322(2) . ?
Cd1 O7 2.402(2) 5_575 ?
Cd1 H12 2.19(5) . ?
N2 C1 1.339(4) . ?
N2 C2 1.355(4) . ?
N2 H26 0.71(3) . ?
O2 C3 1.291(4) . ?
O2 H25 0.80(6) . ?
O3 C10 1.258(4) . ?
C3 O26 1.227(4) . ?
C3 C2 1.477(4) . ?
C1 N1 1.335(4) . ?
C1 C4 1.473(4) . ?
N1 C17 1.379(4) . ?
C4 C5 1.402(4) . ?
C4 C9 1.413(4) . ?
C9 C8 1.382(4) . ?
C9 C10 1.521(4) 4_545 ?
C10 O23 1.261(4) . ?
C10 C9 1.521(4) 4 ?
C2 C17 1.368(4) . ?
C8 C7 1.388(5) . ?
C8 H8 0.9300 . ?
C6 C7 1.371(5) . ?
C6 C5 1.382(4) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
O5 H13 0.84(5) . ?
O5 H12 0.77(4) . ?
O7 C11 1.236(4) 5_575 ?
O7 Cd1 2.402(2) 5_575 ?
O6 C11 1.275(4) . ?
C11 O7 1.236(4) 5_575 ?
C11 C17 1.482(4) . ?
O8 H10 0.77(5) . ?
O8 H11 0.72(5) . ?
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
O3 Cd1 O5 82.08(10) . . ?
O3 Cd1 O8 92.16(10) . . ?
O5 Cd1 O8 162.83(13) . . ?
O3 Cd1 N1 115.03(8) . . ?
O5 Cd1 N1 104.35(12) . . ?
O8 Cd1 N1 92.75(9) . . ?
O3 Cd1 O7 105.74(8) . . ?
O5 Cd1 O7 83.21(13) . . ?
O8 Cd1 O7 82.83(10) . . ?
N1 Cd1 O7 139.13(8) . . ?
O3 Cd1 O7 170.26(8) . 5_575 ?
O5 Cd1 O7 88.95(11) . 5_575 ?
O8 Cd1 O7 95.37(10) . 5_575 ?
N1 Cd1 O7 70.82(8) . 5_575 ?
O7 Cd1 O7 69.22(9) . 5_575 ?
O3 Cd1 H12 77.0(12) . . ?
O5 Cd1 H12 19.9(12) . . ?
O8 Cd1 H12 168.7(12) . . ?
N1 Cd1 H12 89.0(12) . . ?
O7 Cd1 H12 103.1(12) . . ?
O7 Cd1 H12 95.8(13) 5_575 . ?
C1 N2 C2 109.3(2) . . ?
C1 N2 H26 117(3) . . ?
C2 N2 H26 132(3) . . ?
C3 O2 H25 108(4) . . ?
C10 O3 Cd1 124.7(2) . . ?
O26 C3 O2 123.2(3) . . ?
O26 C3 C2 119.9(3) . . ?
O2 C3 C2 116.8(3) . . ?
N1 C1 N2 110.5(3) . . ?
N1 C1 C4 125.3(3) . . ?
N2 C1 C4 124.2(3) . . ?
C1 N1 C17 105.0(2) . . ?
C1 N1 Cd1 140.45(19) . . ?
C17 N1 Cd1 113.49(17) . . ?
C5 C4 C9 118.3(3) . . ?
C5 C4 C1 117.1(3) . . ?
C9 C4 C1 124.7(3) . . ?
C8 C9 C4 118.7(3) . . ?
C8 C9 C10 114.8(3) . 4_545 ?
C4 C9 C10 126.5(3) . 4_545 ?
O23 C10 O3 124.0(3) . . ?
O23 C10 C9 121.2(3) . 4 ?
O3 C10 C9 114.7(3) . 4 ?
N2 C2 C17 105.1(2) . . ?
N2 C2 C3 121.7(3) . . ?
C17 C2 C3 133.2(3) . . ?
C9 C8 C7 122.2(3) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.2(3) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
Cd1 O5 H13 115(3) . . ?
Cd1 O5 H12 74(3) . . ?
H13 O5 H12 83.189 . . ?
C11 O7 Cd1 128.43(19) 5_575 . ?
C11 O7 Cd1 116.87(18) 5_575 5_575 ?
Cd1 O7 Cd1 110.78(9) . 5_575 ?
O7 C11 O6 123.7(3) 5_575 . ?
O7 C11 C17 117.5(3) 5_575 . ?
O6 C11 C17 118.7(3) . . ?
Cd1 O8 H10 122(4) . . ?
Cd1 O8 H11 90(4) . . ?
H10 O8 H11 109(5) . . ?
C2 C17 N1 110.2(2) . . ?
C2 C17 C11 130.2(3) . . ?
N1 C17 C11 119.6(2) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H13 O26 0.84(5) 1.93(5) 2.746(4) 164(4) 7_565
O5 H13 O2 0.84(5) 2.66(4) 3.315(5) 136(4) 7_565
O8 H11 O23 0.72(5) 2.03(5) 2.726(4) 162(5) .
O8 H10 O26 0.77(5) 2.12(5) 2.885(4) 168(5) 3_455
N2 H26 O23 0.71(3) 1.87(3) 2.561(3) 163(4) 4_545
O2 H25 O6 0.80(6) 1.64(6) 2.438(3) 176(7) .
_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full 27.55
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max 0.846
_refine_diff_density_min -0.557
_refine_diff_density_rms 0.089
_database_code_depnum_ccdc_archive 'CCDC 929846'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_y125_0m
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C24 H16 N4 O15 Sr3'
_chemical_formula_sum 'C24 H16 N4 O15 Sr3'
_chemical_formula_weight 863.27
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'
O O 0.0106 0.0060 '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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Triclinic
_symmetry_space_group_name_H-M P-1
_symmetry_space_group_name_Hall '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a 8.7286(7)
_cell_length_b 12.3676(10)
_cell_length_c 13.4295(10)
_cell_angle_alpha 86.1210(10)
_cell_angle_beta 86.0300(10)
_cell_angle_gamma 79.7340(10)
_cell_volume 1420.85(19)
_cell_formula_units_Z 2
_cell_measurement_temperature 298(2)
_cell_measurement_reflns_used 3168
_cell_measurement_theta_min 2.33
_cell_measurement_theta_max 26.92
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.16
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.018
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 844
_exptl_absorpt_coefficient_mu 5.694
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.3955
_exptl_absorpt_correction_T_max 0.4627
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 298(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w '
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 10898
_diffrn_reflns_av_R_equivalents 0.0315
_diffrn_reflns_av_sigmaI/netI 0.0490
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.20
_diffrn_reflns_theta_max 25.01
_reflns_number_total 4991
_reflns_number_gt 3988
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
H atoms bonded to N atoms and O atoms of water molecules were finded
through residual Q peaks, and restricted the distance of N---H = 0.84 \%A
O---H = 0.85 \%A and
U~iso~(H) = 1.2U~eq~(N, O). Furthermore, the
O5 and O11 are little disorder which are
located on two side positions, and refined the each O atoms(O5, O11)
with 0.572(12) and
0.428(12) occupancy, respectively.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0426P)^2^+0.0368P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 4991
_refine_ls_number_parameters 422
_refine_ls_number_restraints 20
_refine_ls_R_factor_all 0.0491
_refine_ls_R_factor_gt 0.0352
_refine_ls_wR_factor_ref 0.0858
_refine_ls_wR_factor_gt 0.0820
_refine_ls_goodness_of_fit_ref 1.065
_refine_ls_restrained_S_all 1.182
_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
C1 C -0.0255(5) 0.3717(4) 1.2153(3) 0.0205(11) Uani 1 1 d . . .
C2 C 0.0704(5) 0.3437(4) 0.9527(3) 0.0165(10) Uani 1 1 d . . .
C3 C 0.5458(6) 0.4325(4) 0.6361(3) 0.0214(11) Uani 1 1 d . . .
C4 C 0.0332(5) 0.3036(4) 0.8584(3) 0.0190(10) Uani 1 1 d . . .
C5 C 0.4539(5) 0.2107(4) 0.7973(3) 0.0211(11) Uani 1 1 d . A .
C6 C 0.5128(5) 0.3253(4) 0.6794(3) 0.0221(11) Uani 1 1 d . . .
C7 C 0.0838(5) 0.3477(4) 0.7671(3) 0.0202(10) Uani 1 1 d . . .
H7 H 0.1451 0.4021 0.7655 0.024 Uiso 1 1 calc R . .
C8 C 0.0557(5) 0.3701(4) 1.1144(3) 0.0187(10) Uani 1 1 d . . .
C9 C 0.1656(5) 0.4242(4) 1.0666(3) 0.0154(10) Uani 1 1 d . . .
C10 C 0.4012(6) 0.1784(4) 1.0766(3) 0.0218(11) Uani 1 1 d . . .
C11 C 0.4515(6) 0.2112(4) 0.9806(3) 0.0239(11) Uani 1 1 d . . .
H11 H 0.5132 0.2655 0.9721 0.029 Uiso 1 1 calc R . .
C12 C 0.4113(6) 0.1642(4) 0.8968(3) 0.0219(11) Uani 1 1 d . . .
C13 C 0.5185(6) 0.2268(4) 0.6355(3) 0.0257(12) Uani 1 1 d . A .
C14 C 0.4400(6) 0.2351(4) 1.1648(4) 0.0247(11) Uani 1 1 d . . .
C15 C 0.0446(6) 0.3121(4) 0.6779(3) 0.0236(11) Uani 1 1 d . . .
C16 C 0.0971(6) 0.3627(4) 0.5788(4) 0.0257(12) Uani 1 1 d . . .
C17 C 0.2705(5) 0.4898(4) 1.1075(3) 0.0181(10) Uani 1 1 d . . .
C18 C 0.5543(7) 0.1934(5) 0.5316(4) 0.0385(14) Uani 1 1 d . . .
C19 C -0.0463(7) 0.2303(5) 0.6813(4) 0.0427(16) Uani 1 1 d . . .
H19 H -0.0726 0.2054 0.6220 0.051 Uiso 1 1 calc R . .
C20 C -0.0979(8) 0.1855(5) 0.7713(4) 0.0514(18) Uani 1 1 d . . .
H20 H -0.1593 0.1311 0.7729 0.062 Uiso 1 1 calc R . .
C21 C -0.0578(7) 0.2221(5) 0.8599(4) 0.0386(15) Uani 1 1 d . . .
H21 H -0.0923 0.1918 0.9208 0.046 Uiso 1 1 calc R . .
C22 C 0.3110(6) 0.0955(4) 1.0886(4) 0.0288(12) Uani 1 1 d . . .
H22 H 0.2751 0.0733 1.1521 0.035 Uiso 1 1 calc R . .
C23 C 0.2750(6) 0.0463(4) 1.0052(4) 0.0339(13) Uani 1 1 d . . .
H23 H 0.2166 -0.0100 1.0136 0.041 Uiso 1 1 calc R . .
C24 C 0.3247(6) 0.0799(4) 0.9100(4) 0.0286(12) Uani 1 1 d . . .
H24 H 0.3002 0.0461 0.8549 0.034 Uiso 1 1 calc R . .
N1 N -0.0031(4) 0.3216(3) 1.0404(3) 0.0190(9) Uani 1 1 d D . .
H1 H -0.0727 0.2842 1.0488 0.023 Uiso 1 1 d RD . .
N2 N 0.1730(4) 0.4088(3) 0.9649(3) 0.0163(8) Uani 1 1 d . . .
N3 N 0.4736(4) 0.3154(3) 0.7799(3) 0.0217(9) Uani 1 1 d . . .
N4 N 0.4802(5) 0.1550(3) 0.7130(3) 0.0276(10) Uani 1 1 d . . .
H4 H 0.4742 0.0869 0.7083 0.033 Uiso 1 1 calc R A .
O1 O 0.0515(5) 0.3320(3) 0.5004(2) 0.0429(10) Uani 1 1 d . . .
O2 O 0.1858(4) 0.4308(3) 0.5770(3) 0.0373(9) Uani 1 1 d . . .
O6 O 0.3473(4) 0.5438(3) 1.0450(2) 0.0230(8) Uani 1 1 d . . .
O7 O 0.2863(4) 0.4861(3) 1.1995(2) 0.0252(8) Uani 1 1 d . . .
O8 O 0.0483(4) 0.3692(3) 1.2927(2) 0.0348(9) Uani 1 1 d . . .
O9 O -0.1703(4) 0.3764(3) 1.2182(2) 0.0256(8) Uani 1 1 d . . .
O10 O 0.5452(4) 0.2675(3) 0.4623(2) 0.0326(9) Uani 1 1 d . A .
O11 O 0.6266(11) 0.0903(6) 0.5233(5) 0.0387(15) Uani 0.572(12) 1 d PDU A 1
O12 O 0.6605(4) 0.4367(3) 0.5749(2) 0.0296(8) Uani 1 1 d . . .
O13 O 0.4605(4) 0.5186(3) 0.6688(2) 0.0201(7) Uani 1 1 d . . .
O14 O 0.5377(4) 0.2986(3) 1.1498(3) 0.0353(9) Uani 1 1 d . . .
O15 O 0.3759(4) 0.2163(3) 1.2485(2) 0.0342(9) Uani 1 1 d . . .
O11' O 0.5583(16) 0.0940(9) 0.5195(7) 0.0387(15) Uani 0.428(12) 1 d P A 2
O3W O 0.6128(5) 0.0442(3) 0.3272(3) 0.0537(12) Uani 1 1 d D . .
H3A H 0.6035 0.0577 0.3885 0.081 Uiso 1 1 d R . .
H3B H 0.5620 0.0956 0.2901 0.081 Uiso 1 1 d R . .
O4W O 0.8258(5) 0.1567(3) 0.1207(4) 0.0708(15) Uani 1 1 d D . .
H4B H 0.7441 0.1938 0.1481 0.085 Uiso 1 1 d RD . .
H4A H 0.8451 0.1905 0.1704 0.085 Uiso 1 1 d RD . .
Sr1 Sr 0.29674(5) 0.36873(4) 0.37205(3) 0.02315(14) Uani 1 1 d . . .
Sr2 Sr 0.40041(5) 0.50887(4) 0.86180(3) 0.01836(13) Uani 1 1 d . . .
Sr3 Sr 0.78995(5) 0.36858(4) 0.41337(3) 0.02297(14) Uani 1 1 d . . .
O5 O 0.8805(9) 0.1642(7) 0.3614(8) 0.0576(19) Uani 0.572(12) 1 d PU A 1
H5B H 0.8590 0.1470 0.4393 0.069 Uiso 1 1 d RD A 1
H5A H 0.7914 0.1371 0.3668 0.069 Uiso 1 1 d RD A 1
O5' O 0.8993(14) 0.1636(10) 0.4061(11) 0.0576(19) Uani 0.428(12) 1 d P A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.021(3) 0.025(3) 0.017(3) -0.002(2) -0.004(2) -0.006(2)
C2 0.019(2) 0.021(3) 0.009(2) -0.0035(19) 0.0003(19) -0.001(2)
C3 0.027(3) 0.029(3) 0.010(2) 0.000(2) -0.004(2) -0.009(2)
C4 0.017(2) 0.024(3) 0.016(2) -0.002(2) -0.0012(19) -0.003(2)
C5 0.023(3) 0.025(3) 0.017(3) -0.002(2) 0.000(2) -0.006(2)
C6 0.024(3) 0.025(3) 0.018(3) -0.005(2) 0.000(2) -0.004(2)
C7 0.019(3) 0.024(3) 0.018(3) -0.002(2) 0.001(2) -0.006(2)
C8 0.020(3) 0.024(3) 0.012(2) -0.002(2) -0.0017(19) -0.004(2)
C9 0.016(2) 0.020(3) 0.009(2) -0.0012(19) -0.0024(18) -0.001(2)
C10 0.024(3) 0.021(3) 0.020(3) 0.001(2) -0.003(2) -0.002(2)
C11 0.028(3) 0.021(3) 0.024(3) -0.003(2) -0.001(2) -0.006(2)
C12 0.026(3) 0.016(3) 0.022(3) 0.001(2) -0.002(2) 0.000(2)
C13 0.035(3) 0.027(3) 0.016(3) 0.000(2) 0.001(2) -0.011(2)
C14 0.029(3) 0.020(3) 0.022(3) 0.000(2) -0.003(2) 0.003(2)
C15 0.025(3) 0.032(3) 0.016(3) -0.002(2) 0.000(2) -0.011(2)
C16 0.027(3) 0.028(3) 0.022(3) 0.000(2) 0.001(2) -0.005(2)
C17 0.011(2) 0.021(3) 0.019(3) -0.001(2) 0.001(2) 0.004(2)
C18 0.069(4) 0.027(3) 0.023(3) -0.006(3) 0.002(3) -0.019(3)
C19 0.065(4) 0.055(4) 0.019(3) -0.008(3) -0.008(3) -0.037(3)
C20 0.083(5) 0.060(4) 0.026(3) -0.001(3) -0.003(3) -0.054(4)
C21 0.059(4) 0.049(4) 0.016(3) 0.000(3) 0.002(3) -0.033(3)
C22 0.038(3) 0.031(3) 0.018(3) 0.002(2) 0.004(2) -0.010(3)
C23 0.049(4) 0.022(3) 0.036(3) -0.001(2) 0.002(3) -0.019(3)
C24 0.039(3) 0.025(3) 0.025(3) -0.006(2) -0.002(2) -0.013(2)
N1 0.018(2) 0.028(2) 0.013(2) -0.0025(17) -0.0017(16) -0.0101(18)
N2 0.014(2) 0.023(2) 0.0116(19) -0.0021(16) 0.0004(15) -0.0028(17)
N3 0.025(2) 0.026(2) 0.014(2) -0.0011(17) 0.0038(17) -0.0046(19)
N4 0.042(3) 0.022(2) 0.019(2) -0.0028(18) 0.0021(19) -0.007(2)
O1 0.052(3) 0.067(3) 0.0143(19) -0.0046(18) -0.0068(17) -0.021(2)
O2 0.047(2) 0.043(2) 0.027(2) 0.0009(17) 0.0010(17) -0.023(2)
O6 0.0227(18) 0.032(2) 0.0157(17) -0.0017(15) 0.0003(14) -0.0084(15)
O7 0.028(2) 0.038(2) 0.0117(17) -0.0030(15) -0.0057(14) -0.0095(16)
O8 0.0230(19) 0.068(3) 0.0150(18) -0.0002(17) -0.0012(15) -0.0142(18)
O9 0.0173(18) 0.043(2) 0.0167(17) -0.0001(15) -0.0015(14) -0.0065(16)
O10 0.045(2) 0.033(2) 0.0218(19) 0.0024(17) -0.0038(16) -0.0127(18)
O11 0.0399(19) 0.0383(16) 0.0377(16) -0.0036(10) -0.0018(11) -0.0063(11)
O12 0.035(2) 0.037(2) 0.0191(18) -0.0067(16) 0.0135(16) -0.0146(17)
O13 0.0231(18) 0.0230(19) 0.0146(16) -0.0037(14) 0.0024(14) -0.0050(15)
O14 0.044(2) 0.032(2) 0.035(2) -0.0047(17) -0.0075(18) -0.0145(19)
O15 0.051(2) 0.034(2) 0.0175(19) -0.0041(16) -0.0004(17) -0.0074(19)
O11' 0.0399(19) 0.0383(16) 0.0377(16) -0.0036(10) -0.0018(11) -0.0063(11)
O3W 0.087(3) 0.037(3) 0.036(2) -0.0052(19) 0.001(2) -0.008(2)
O4W 0.067(3) 0.058(3) 0.095(4) -0.037(3) 0.031(3) -0.033(3)
Sr1 0.0214(3) 0.0337(3) 0.0165(2) -0.0051(2) -0.00178(19) -0.0089(2)
Sr2 0.0180(2) 0.0254(3) 0.0128(2) -0.00260(18) -0.00053(17) -0.00653(19)
Sr3 0.0228(3) 0.0326(3) 0.0140(2) -0.0032(2) 0.00210(19) -0.0069(2)
O5 0.058(2) 0.057(2) 0.058(2) -0.0027(11) -0.0028(11) -0.0112(11)
O5' 0.058(2) 0.057(2) 0.058(2) -0.0027(11) -0.0028(11) -0.0112(11)
_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 O9 1.253(5) . ?
C1 O8 1.255(5) . ?
C1 C8 1.485(6) . ?
C1 Sr3 3.014(5) 1_456 ?
C2 N2 1.331(6) . ?
C2 N1 1.337(5) . ?
C2 C4 1.468(6) . ?
C3 O12 1.257(5) . ?
C3 O13 1.272(5) . ?
C3 C6 1.479(7) . ?
C3 Sr1 3.015(5) 2_666 ?
C4 C7 1.384(6) . ?
C4 C21 1.388(7) . ?
C5 N3 1.339(6) . ?
C5 N4 1.350(6) . ?
C5 C12 1.468(6) . ?
C6 N3 1.372(6) . ?
C6 C13 1.379(6) . ?
C7 C15 1.389(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.366(6) . ?
C8 N1 1.368(5) . ?
C9 N2 1.387(5) . ?
C9 C17 1.481(6) . ?
C10 C11 1.391(6) . ?
C10 C22 1.394(7) . ?
C10 C14 1.504(6) . ?
C11 C12 1.394(6) . ?
C11 H11 0.9300 . ?
C12 C24 1.389(7) . ?
C13 N4 1.385(6) . ?
C13 C18 1.478(7) . ?
C14 O15 1.246(6) . ?
C14 O14 1.256(6) . ?
C14 Sr1 3.383(5) 1_556 ?
C15 C19 1.390(7) . ?
C15 C16 1.510(7) . ?
C16 O2 1.239(6) . ?
C16 O1 1.255(6) . ?
C17 O7 1.250(5) . ?
C17 O6 1.267(5) . ?
C17 Sr2 2.933(4) 2_667 ?
C18 O11' 1.245(11) . ?
C18 O10 1.258(6) . ?
C18 O11 1.326(10) . ?
C19 C20 1.376(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.389(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(7) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
N1 H1 0.8243 . ?
N2 Sr2 2.766(4) . ?
N3 Sr2 2.657(4) . ?
N4 H4 0.8600 . ?
O1 Sr3 2.591(4) 1_455 ?
O1 Sr1 2.737(4) . ?
O2 Sr3 2.541(4) 2_666 ?
O2 Sr1 2.959(4) . ?
O6 Sr2 2.523(3) . ?
O6 Sr2 2.569(3) 2_667 ?
O7 Sr1 2.648(3) 1_556 ?
O7 Sr2 2.811(3) 2_667 ?
O8 Sr1 2.481(3) 1_556 ?
O8 Sr3 2.685(3) 1_456 ?
O9 Sr2 2.506(3) 2_567 ?
O9 Sr3 2.617(3) 1_456 ?
O10 Sr1 2.633(4) . ?
O10 Sr3 2.684(4) . ?
O12 Sr3 2.502(3) . ?
O12 Sr1 2.650(3) 2_666 ?
O13 Sr2 2.608(3) . ?
O13 Sr3 2.642(3) 2_666 ?
O13 Sr1 2.742(3) 2_666 ?
O14 Sr2 2.526(4) 2_667 ?
O15 Sr1 2.566(3) 1_556 ?
O3W H3A 0.8468 . ?
O3W H3B 0.8581 . ?
O4W H4B 0.8505 . ?
O4W H4A 0.8525 . ?
Sr1 O8 2.481(3) 1_554 ?
Sr1 O15 2.566(3) 1_554 ?
Sr1 O7 2.648(3) 1_554 ?
Sr1 O12 2.650(3) 2_666 ?
Sr1 O13 2.742(3) 2_666 ?
Sr1 C3 3.015(5) 2_666 ?
Sr1 C14 3.383(5) 1_554 ?
Sr1 Sr2 4.3331(7) 2_666 ?
Sr1 Sr3 4.3783(7) . ?
Sr2 O9 2.506(3) 2_567 ?
Sr2 O14 2.526(4) 2_667 ?
Sr2 O6 2.569(3) 2_667 ?
Sr2 O7 2.811(3) 2_667 ?
Sr2 C17 2.933(4) 2_667 ?
Sr2 Sr2 4.1828(8) 2_667 ?
Sr2 Sr3 4.2319(7) 2_666 ?
Sr2 Sr1 4.3331(7) 2_666 ?
Sr3 O2 2.541(4) 2_666 ?
Sr3 O5' 2.551(12) . ?
Sr3 O1 2.591(4) 1_655 ?
Sr3 O9 2.617(3) 1_654 ?
Sr3 O5 2.636(8) . ?
Sr3 O13 2.642(3) 2_666 ?
Sr3 O8 2.685(3) 1_654 ?
Sr3 C1 3.014(5) 1_654 ?
Sr3 Sr2 4.2319(6) 2_666 ?
Sr3 H5B 2.7031 . ?
Sr3 H5A 2.9685 . ?
O5 H5B 1.0643 . ?
O5 H5A 0.8971 . ?
O5' H5B 0.5963 . ?
O5' H5A 1.2142 . ?
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
O9 C1 O8 122.6(4) . . ?
O9 C1 C8 116.2(4) . . ?
O8 C1 C8 121.2(4) . . ?
O9 C1 Sr3 59.7(2) . 1_456 ?
O8 C1 Sr3 62.9(2) . 1_456 ?
C8 C1 Sr3 175.6(3) . 1_456 ?
N2 C2 N1 110.1(4) . . ?
N2 C2 C4 127.1(4) . . ?
N1 C2 C4 122.7(4) . . ?
O12 C3 O13 122.2(4) . . ?
O12 C3 C6 120.5(4) . . ?
O13 C3 C6 117.2(4) . . ?
O12 C3 Sr1 61.2(2) . 2_666 ?
O13 C3 Sr1 65.4(2) . 2_666 ?
C6 C3 Sr1 153.9(3) . 2_666 ?
C7 C4 C21 118.9(4) . . ?
C7 C4 C2 121.1(4) . . ?
C21 C4 C2 119.9(4) . . ?
N3 C5 N4 111.5(4) . . ?
N3 C5 C12 123.2(4) . . ?
N4 C5 C12 125.3(4) . . ?
N3 C6 C13 111.0(4) . . ?
N3 C6 C3 118.4(4) . . ?
C13 C6 C3 130.6(4) . . ?
C4 C7 C15 121.1(4) . . ?
C4 C7 H7 119.4 . . ?
C15 C7 H7 119.4 . . ?
C9 C8 N1 104.9(4) . . ?
C9 C8 C1 135.0(4) . . ?
N1 C8 C1 118.8(4) . . ?
C8 C9 N2 109.7(4) . . ?
C8 C9 C17 130.1(4) . . ?
N2 C9 C17 120.2(4) . . ?
C11 C10 C22 118.9(4) . . ?
C11 C10 C14 119.8(4) . . ?
C22 C10 C14 121.3(4) . . ?
C10 C11 C12 121.3(5) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C24 C12 C11 119.1(4) . . ?
C24 C12 C5 122.3(4) . . ?
C11 C12 C5 118.5(4) . . ?
C6 C13 N4 104.6(4) . . ?
C6 C13 C18 132.7(5) . . ?
N4 C13 C18 122.7(4) . . ?
O15 C14 O14 123.4(5) . . ?
O15 C14 C10 119.0(5) . . ?
O14 C14 C10 117.6(4) . . ?
O15 C14 Sr1 40.5(2) . 1_556 ?
O14 C14 Sr1 89.3(3) . 1_556 ?
C10 C14 Sr1 145.7(3) . 1_556 ?
C7 C15 C19 118.9(4) . . ?
C7 C15 C16 120.7(4) . . ?
C19 C15 C16 120.4(4) . . ?
O2 C16 O1 122.2(5) . . ?
O2 C16 C15 119.4(4) . . ?
O1 C16 C15 118.3(4) . . ?
O7 C17 O6 122.8(4) . . ?
O7 C17 C9 120.1(4) . . ?
O6 C17 C9 117.0(4) . . ?
O7 C17 Sr2 72.0(2) . 2_667 ?
O6 C17 Sr2 61.0(2) . 2_667 ?
C9 C17 Sr2 142.5(3) . 2_667 ?
O11' C18 O10 124.6(6) . . ?
O11' C18 O11 26.5(5) . . ?
O10 C18 O11 125.1(6) . . ?
O11' C18 C13 115.4(6) . . ?
O10 C18 C13 118.2(5) . . ?
O11 C18 C13 114.8(5) . . ?
C20 C19 C15 120.8(5) . . ?
C20 C19 H19 119.6 . . ?
C15 C19 H19 119.6 . . ?
C19 C20 C21 119.6(5) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C4 C21 C20 120.6(5) . . ?
C4 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C10 119.8(5) . . ?
C23 C22 H22 120.1 . . ?
C10 C22 H22 120.1 . . ?
C24 C23 C22 120.9(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C12 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C12 C24 H24 120.0 . . ?
C2 N1 C8 109.5(4) . . ?
C2 N1 H1 125.4 . . ?
C8 N1 H1 125.1 . . ?
C2 N2 C9 105.8(4) . . ?
C2 N2 Sr2 142.1(3) . . ?
C9 N2 Sr2 112.0(3) . . ?
C5 N3 C6 104.9(4) . . ?
C5 N3 Sr2 140.3(3) . . ?
C6 N3 Sr2 112.7(3) . . ?
C5 N4 C13 108.0(4) . . ?
C5 N4 H4 126.0 . . ?
C13 N4 H4 126.0 . . ?
C16 O1 Sr3 134.7(3) . 1_455 ?
C16 O1 Sr1 98.7(3) . . ?
Sr3 O1 Sr1 112.10(12) 1_455 . ?
C16 O2 Sr3 146.8(4) . 2_666 ?
C16 O2 Sr1 88.5(3) . . ?
Sr3 O2 Sr1 106.66(12) 2_666 . ?
C17 O6 Sr2 125.6(3) . . ?
C17 O6 Sr2 93.5(3) . 2_667 ?
Sr2 O6 Sr2 110.44(12) . 2_667 ?
C17 O7 Sr1 148.0(3) . 1_556 ?
C17 O7 Sr2 82.9(3) . 2_667 ?
Sr1 O7 Sr2 105.05(10) 1_556 2_667 ?
C1 O8 Sr1 149.8(3) . 1_556 ?
C1 O8 Sr3 92.5(3) . 1_456 ?
Sr1 O8 Sr3 117.60(12) 1_556 1_456 ?
C1 O9 Sr2 137.8(3) . 2_567 ?
C1 O9 Sr3 95.8(3) . 1_456 ?
Sr2 O9 Sr3 111.38(12) 2_567 1_456 ?
C18 O10 Sr1 128.7(4) . . ?
C18 O10 Sr3 119.6(3) . . ?
Sr1 O10 Sr3 110.85(12) . . ?
C3 O12 Sr3 144.3(3) . . ?
C3 O12 Sr1 94.2(3) . 2_666 ?
Sr3 O12 Sr1 118.03(13) . 2_666 ?
C3 O13 Sr2 114.0(3) . . ?
C3 O13 Sr3 126.2(3) . 2_666 ?
Sr2 O13 Sr3 107.43(11) . 2_666 ?
C3 O13 Sr1 89.6(3) . 2_666 ?
Sr2 O13 Sr1 108.14(10) . 2_666 ?
Sr3 O13 Sr1 108.81(11) 2_666 2_666 ?
C14 O14 Sr2 149.8(3) . 2_667 ?
C14 O15 Sr1 121.1(3) . 1_556 ?
H3A O3W H3B 113.0 . . ?
H4B O4W H4A 67.3 . . ?
O8 Sr1 O15 78.00(12) 1_554 1_554 ?
O8 Sr1 O10 152.01(12) 1_554 . ?
O15 Sr1 O10 83.55(11) 1_554 . ?
O8 Sr1 O7 68.92(10) 1_554 1_554 ?
O15 Sr1 O7 79.07(10) 1_554 1_554 ?
O10 Sr1 O7 127.90(10) . 1_554 ?
O8 Sr1 O12 115.15(12) 1_554 2_666 ?
O15 Sr1 O12 146.29(11) 1_554 2_666 ?
O10 Sr1 O12 91.77(11) . 2_666 ?
O7 Sr1 O12 77.71(10) 1_554 2_666 ?
O8 Sr1 O1 64.65(10) 1_554 . ?
O15 Sr1 O1 112.29(12) 1_554 . ?
O10 Sr1 O1 104.35(11) . . ?
O7 Sr1 O1 127.71(11) 1_554 . ?
O12 Sr1 O1 101.24(11) 2_666 . ?
O8 Sr1 O13 133.87(10) 1_554 2_666 ?
O15 Sr1 O13 99.38(10) 1_554 2_666 ?
O10 Sr1 O13 69.66(10) . 2_666 ?
O7 Sr1 O13 65.45(9) 1_554 2_666 ?
O12 Sr1 O13 48.43(10) 2_666 2_666 ?
O1 Sr1 O13 147.12(10) . 2_666 ?
O8 Sr1 O2 101.99(10) 1_554 . ?
O15 Sr1 O2 148.27(11) 1_554 . ?
O10 Sr1 O2 82.99(10) . . ?
O7 Sr1 O2 131.11(10) 1_554 . ?
O12 Sr1 O2 62.76(10) 2_666 . ?
O1 Sr1 O2 44.88(10) . . ?
O13 Sr1 O2 102.61(9) 2_666 . ?
O8 Sr1 C3 122.89(13) 1_554 2_666 ?
O15 Sr1 C3 121.87(13) 1_554 2_666 ?
O10 Sr1 C3 84.77(12) . 2_666 ?
O7 Sr1 C3 64.81(10) 1_554 2_666 ?
O12 Sr1 C3 24.56(11) 2_666 2_666 ?
O1 Sr1 C3 125.78(12) . 2_666 ?
O13 Sr1 C3 24.95(11) 2_666 2_666 ?
O2 Sr1 C3 85.25(11) . 2_666 ?
O8 Sr1 C14 80.87(11) 1_554 1_554 ?
O15 Sr1 C14 18.38(11) 1_554 1_554 ?
O10 Sr1 C14 88.22(11) . 1_554 ?
O7 Sr1 C14 62.84(11) 1_554 1_554 ?
O12 Sr1 C14 128.72(11) 2_666 1_554 ?
O1 Sr1 C14 128.33(12) . 1_554 ?
O13 Sr1 C14 84.41(11) 2_666 1_554 ?
O2 Sr1 C14 165.96(11) . 1_554 ?
C3 Sr1 C14 104.89(13) 2_666 1_554 ?
O8 Sr1 Sr2 105.06(8) 1_554 2_666 ?
O15 Sr1 Sr2 72.94(8) 1_554 2_666 ?
O10 Sr1 Sr2 89.16(8) . 2_666 ?
O7 Sr1 Sr2 38.79(7) 1_554 2_666 ?
O12 Sr1 Sr2 73.63(7) 2_666 2_666 ?
O1 Sr1 Sr2 165.82(8) . 2_666 ?
O13 Sr1 Sr2 34.89(6) 2_666 2_666 ?
O2 Sr1 Sr2 135.28(7) . 2_666 ?
C3 Sr1 Sr2 50.13(9) 2_666 2_666 ?
C14 Sr1 Sr2 55.09(9) 1_554 2_666 ?
O8 Sr1 Sr3 161.88(8) 1_554 . ?
O15 Sr1 Sr3 89.62(8) 1_554 . ?
O10 Sr1 Sr3 34.95(8) . . ?
O7 Sr1 Sr3 95.97(7) 1_554 . ?
O12 Sr1 Sr3 68.98(8) 2_666 . ?
O1 Sr1 Sr3 133.13(7) . . ?
O13 Sr1 Sr3 34.83(6) 2_666 . ?
O2 Sr1 Sr3 95.50(7) . . ?
C3 Sr1 Sr3 53.52(9) 2_666 . ?
C14 Sr1 Sr3 83.29(9) 1_554 . ?
Sr2 Sr1 Sr3 58.125(10) 2_666 . ?
O9 Sr2 O6 103.49(10) 2_567 . ?
O9 Sr2 O14 75.92(11) 2_567 2_667 ?
O6 Sr2 O14 83.44(11) . 2_667 ?
O9 Sr2 O6 160.61(10) 2_567 2_667 ?
O6 Sr2 O6 69.56(12) . 2_667 ?
O14 Sr2 O6 85.17(11) 2_667 2_667 ?
O9 Sr2 O13 71.64(10) 2_567 . ?
O6 Sr2 O13 167.33(10) . . ?
O14 Sr2 O13 84.01(11) 2_667 . ?
O6 Sr2 O13 111.06(10) 2_667 . ?
O9 Sr2 N3 110.25(11) 2_567 . ?
O6 Sr2 N3 127.44(11) . . ?
O14 Sr2 N3 142.72(12) 2_667 . ?
O6 Sr2 N3 87.42(11) 2_667 . ?
O13 Sr2 N3 64.85(11) . . ?
O9 Sr2 N2 82.87(10) 2_567 . ?
O6 Sr2 N2 62.78(10) . . ?
O14 Sr2 N2 134.37(12) 2_667 . ?
O6 Sr2 N2 108.15(10) 2_667 . ?
O13 Sr2 N2 126.61(10) . . ?
N3 Sr2 N2 82.52(11) . . ?
O9 Sr2 O7 124.81(10) 2_567 2_667 ?
O6 Sr2 O7 111.36(9) . 2_667 ?
O14 Sr2 O7 67.43(11) 2_667 2_667 ?
O6 Sr2 O7 48.24(9) 2_667 2_667 ?
O13 Sr2 O7 64.96(9) . 2_667 ?
N3 Sr2 O7 80.53(11) . 2_667 ?
N2 Sr2 O7 151.30(10) . 2_667 ?
O9 Sr2 C17 140.87(12) 2_567 2_667 ?
O6 Sr2 C17 86.90(11) . 2_667 ?
O14 Sr2 C17 67.82(12) 2_667 2_667 ?
O6 Sr2 C17 25.54(11) 2_667 2_667 ?
O13 Sr2 C17 89.99(11) . 2_667 ?
N3 Sr2 C17 91.10(12) . 2_667 ?
N2 Sr2 C17 133.69(12) . 2_667 ?
O7 Sr2 C17 25.03(10) 2_667 2_667 ?
O9 Sr2 Sr2 136.06(7) 2_567 2_667 ?
O6 Sr2 Sr2 35.14(7) . 2_667 ?
O14 Sr2 Sr2 83.07(8) 2_667 2_667 ?
O6 Sr2 Sr2 34.42(7) 2_667 2_667 ?
O13 Sr2 Sr2 144.03(7) . 2_667 ?
N3 Sr2 Sr2 109.82(8) . 2_667 ?
N2 Sr2 Sr2 85.15(7) . 2_667 ?
O7 Sr2 Sr2 79.09(6) 2_667 2_667 ?
C17 Sr2 Sr2 54.06(9) 2_667 2_667 ?
O9 Sr2 Sr3 35.16(7) 2_567 2_666 ?
O6 Sr2 Sr3 138.02(7) . 2_666 ?
O14 Sr2 Sr3 79.23(8) 2_667 2_666 ?
O6 Sr2 Sr3 144.95(7) 2_667 2_666 ?
O13 Sr2 Sr3 36.56(7) . 2_666 ?
N3 Sr2 Sr3 86.39(8) . 2_666 ?
N2 Sr2 Sr3 105.17(7) . 2_666 ?
O7 Sr2 Sr3 96.71(6) 2_667 2_666 ?
C17 Sr2 Sr3 120.21(9) 2_667 2_666 ?
Sr2 Sr2 Sr3 162.05(2) 2_667 2_666 ?
O9 Sr2 Sr1 89.10(7) 2_567 2_666 ?
O6 Sr2 Sr1 133.36(7) . 2_666 ?
O14 Sr2 Sr1 56.00(8) 2_667 2_666 ?
O6 Sr2 Sr1 83.77(7) 2_667 2_666 ?
O13 Sr2 Sr1 36.97(7) . 2_666 ?
N3 Sr2 Sr1 86.90(8) . 2_666 ?
N2 Sr2 Sr1 163.58(7) . 2_666 ?
O7 Sr2 Sr1 36.16(6) 2_667 2_666 ?
C17 Sr2 Sr1 58.74(9) 2_667 2_666 ?
Sr2 Sr2 Sr1 110.338(16) 2_667 2_666 ?
Sr3 Sr2 Sr1 61.472(11) 2_666 2_666 ?
O12 Sr3 O2 71.12(11) . 2_666 ?
O12 Sr3 O5' 118.0(3) . . ?
O2 Sr3 O5' 153.7(3) 2_666 . ?
O12 Sr3 O1 87.70(11) . 1_655 ?
O2 Sr3 O1 83.59(12) 2_666 1_655 ?
O5' Sr3 O1 72.7(3) . 1_655 ?
O12 Sr3 O9 153.11(11) . 1_654 ?
O2 Sr3 O9 92.95(11) 2_666 1_654 ?
O5' Sr3 O9 85.9(3) . 1_654 ?
O1 Sr3 O9 112.57(11) 1_655 1_654 ?
O12 Sr3 O5 129.0(2) . . ?
O2 Sr3 O5 155.25(19) 2_666 . ?
O5' Sr3 O5 13.9(3) . . ?
O1 Sr3 O5 83.2(2) 1_655 . ?
O9 Sr3 O5 73.1(2) 1_654 . ?
O12 Sr3 O13 85.28(10) . 2_666 ?
O2 Sr3 O13 75.03(11) 2_666 2_666 ?
O5' Sr3 O13 128.2(3) . 2_666 ?
O1 Sr3 O13 158.62(12) 1_655 2_666 ?
O9 Sr3 O13 69.41(9) 1_654 2_666 ?
O5 Sr3 O13 116.7(2) . 2_666 ?
O12 Sr3 O10 70.88(11) . . ?
O2 Sr3 O10 129.88(12) 2_666 . ?
O5' Sr3 O10 75.0(3) . . ?
O1 Sr3 O10 125.79(11) 1_655 . ?
O9 Sr3 O10 107.14(10) 1_654 . ?
O5 Sr3 O10 74.56(18) . . ?
O13 Sr3 O10 70.43(10) 2_666 . ?
O12 Sr3 O8 142.73(11) . 1_654 ?
O2 Sr3 O8 81.50(12) 2_666 1_654 ?
O5' Sr3 O8 78.0(3) . 1_654 ?
O1 Sr3 O8 64.02(10) 1_655 1_654 ?
O9 Sr3 O8 49.00(9) 1_654 1_654 ?
O5 Sr3 O8 73.9(2) . 1_654 ?
O13 Sr3 O8 111.97(10) 2_666 1_654 ?
O10 Sr3 O8 145.18(11) . 1_654 ?
O12 Sr3 C1 158.53(12) . 1_654 ?
O2 Sr3 C1 87.47(12) 2_666 1_654 ?
O5' Sr3 C1 80.7(3) . 1_654 ?
O1 Sr3 C1 88.30(12) 1_655 1_654 ?
O9 Sr3 C1 24.43(10) 1_654 1_654 ?
O5 Sr3 C1 71.3(2) . 1_654 ?
O13 Sr3 C1 90.89(11) 2_666 1_654 ?
O10 Sr3 C1 127.45(11) . 1_654 ?
O8 Sr3 C1 24.58(10) 1_654 1_654 ?
O12 Sr3 Sr2 120.43(8) . 2_666 ?
O2 Sr3 Sr2 81.55(8) 2_666 2_666 ?
O5' Sr3 Sr2 109.9(3) . 2_666 ?
O1 Sr3 Sr2 141.10(8) 1_655 2_666 ?
O9 Sr3 Sr2 33.47(7) 1_654 2_666 ?
O5 Sr3 Sr2 96.0(2) . 2_666 ?
O13 Sr3 Sr2 36.02(6) 2_666 2_666 ?
O10 Sr3 Sr2 90.67(7) . 2_666 ?
O8 Sr3 Sr2 78.31(7) 1_654 2_666 ?
C1 Sr3 Sr2 55.39(9) 1_654 2_666 ?
O12 Sr3 Sr1 77.44(8) . . ?
O2 Sr3 Sr1 105.76(9) 2_666 . ?
O5' Sr3 Sr1 100.5(3) . . ?
O1 Sr3 Sr1 158.43(8) 1_655 . ?
O9 Sr3 Sr1 86.75(7) 1_654 . ?
O5 Sr3 Sr1 94.02(15) . . ?
O13 Sr3 Sr1 36.36(7) 2_666 . ?
O10 Sr3 Sr1 34.20(7) . . ?
O8 Sr3 Sr1 135.72(7) 1_654 . ?
C1 Sr3 Sr1 111.14(9) 1_654 . ?
Sr2 Sr3 Sr1 60.403(10) 2_666 . ?
O12 Sr3 H5B 106.4 . . ?
O2 Sr3 H5B 159.2 2_666 . ?
O5' Sr3 H5B 12.6 . . ?
O1 Sr3 H5B 75.7 1_655 . ?
O9 Sr3 H5B 96.0 1_654 . ?
O5 Sr3 H5B 23.0 . . ?
O13 Sr3 H5B 125.7 2_666 . ?
O10 Sr3 H5B 64.7 . . ?
O8 Sr3 H5B 90.3 1_654 . ?
C1 Sr3 H5B 93.0 1_654 . ?
Sr2 Sr3 H5B 115.6 2_666 . ?
Sr1 Sr3 H5B 93.5 . . ?
O12 Sr3 H5A 119.1 . . ?
O2 Sr3 H5A 169.8 2_666 . ?
O5' Sr3 H5A 23.9 . . ?
O1 Sr3 H5A 96.6 1_655 . ?
O9 Sr3 H5A 77.5 1_654 . ?
O5 Sr3 H5A 17.1 . . ?
O13 Sr3 H5A 104.5 2_666 . ?
O10 Sr3 H5A 57.8 . . ?
O8 Sr3 H5A 89.4 1_654 . ?
C1 Sr3 H5A 82.4 1_654 . ?
Sr2 Sr3 H5A 92.2 2_666 . ?
Sr1 Sr3 H5A 77.7 . . ?
H5B Sr3 H5A 23.8 . . ?
Sr3 O5 H5B 82.0 . . ?
Sr3 O5 H5A 102.9 . . ?
H5B O5 H5A 74.6 . . ?
Sr3 O5' H5B 98.4 . . ?
Sr3 O5' H5A 97.7 . . ?
H5B O5' H5A 74.0 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C2 C4 C7 -12.2(7) . . . . ?
N1 C2 C4 C7 164.8(4) . . . . ?
N2 C2 C4 C21 169.6(5) . . . . ?
N1 C2 C4 C21 -13.4(7) . . . . ?
O12 C3 C6 N3 136.2(5) . . . . ?
O13 C3 C6 N3 -39.0(6) . . . . ?
Sr1 C3 C6 N3 50.1(10) 2_666 . . . ?
O12 C3 C6 C13 -41.8(8) . . . . ?
O13 C3 C6 C13 143.0(5) . . . . ?
Sr1 C3 C6 C13 -127.9(7) 2_666 . . . ?
C21 C4 C7 C15 0.2(7) . . . . ?
C2 C4 C7 C15 -178.0(4) . . . . ?
O9 C1 C8 C9 133.5(6) . . . . ?
O8 C1 C8 C9 -46.2(8) . . . . ?
Sr3 C1 C8 C9 156(4) 1_456 . . . ?
O9 C1 C8 N1 -31.4(6) . . . . ?
O8 C1 C8 N1 148.9(5) . . . . ?
Sr3 C1 C8 N1 -9(5) 1_456 . . . ?
N1 C8 C9 N2 0.1(5) . . . . ?
C1 C8 C9 N2 -166.3(5) . . . . ?
N1 C8 C9 C17 -178.7(4) . . . . ?
C1 C8 C9 C17 15.0(9) . . . . ?
C22 C10 C11 C12 1.1(7) . . . . ?
C14 C10 C11 C12 -176.8(4) . . . . ?
C10 C11 C12 C24 -2.7(7) . . . . ?
C10 C11 C12 C5 173.5(4) . . . . ?
N3 C5 C12 C24 149.9(5) . . . . ?
N4 C5 C12 C24 -31.0(7) . . . . ?
N3 C5 C12 C11 -26.2(7) . . . . ?
N4 C5 C12 C11 152.9(5) . . . . ?
N3 C6 C13 N4 0.3(6) . . . . ?
C3 C6 C13 N4 178.3(5) . . . . ?
N3 C6 C13 C18 -179.9(5) . . . . ?
C3 C6 C13 C18 -1.8(10) . . . . ?
C11 C10 C14 O15 169.7(5) . . . . ?
C22 C10 C14 O15 -8.1(7) . . . . ?
C11 C10 C14 O14 -11.1(7) . . . . ?
C22 C10 C14 O14 171.1(5) . . . . ?
C11 C10 C14 Sr1 126.6(5) . . . 1_556 ?
C22 C10 C14 Sr1 -51.3(8) . . . 1_556 ?
C4 C7 C15 C19 -0.4(8) . . . . ?
C4 C7 C15 C16 178.5(4) . . . . ?
C7 C15 C16 O2 5.4(8) . . . . ?
C19 C15 C16 O2 -175.7(5) . . . . ?
C7 C15 C16 O1 -176.1(5) . . . . ?
C19 C15 C16 O1 2.8(8) . . . . ?
C8 C9 C17 O7 12.7(7) . . . . ?
N2 C9 C17 O7 -165.9(4) . . . . ?
C8 C9 C17 O6 -170.7(5) . . . . ?
N2 C9 C17 O6 10.7(6) . . . . ?
C8 C9 C17 Sr2 112.6(6) . . . 2_667 ?
N2 C9 C17 Sr2 -66.0(6) . . . 2_667 ?
C6 C13 C18 O11' 175.5(9) . . . . ?
N4 C13 C18 O11' -4.7(11) . . . . ?
C6 C13 C18 O10 -19.2(9) . . . . ?
N4 C13 C18 O10 160.6(5) . . . . ?
C6 C13 C18 O11 146.1(7) . . . . ?
N4 C13 C18 O11 -34.1(9) . . . . ?
C7 C15 C19 C20 0.5(9) . . . . ?
C16 C15 C19 C20 -178.4(6) . . . . ?
C15 C19 C20 C21 -0.4(10) . . . . ?
C7 C4 C21 C20 -0.1(8) . . . . ?
C2 C4 C21 C20 178.1(5) . . . . ?
C19 C20 C21 C4 0.2(10) . . . . ?
C11 C10 C22 C23 0.9(7) . . . . ?
C14 C10 C22 C23 178.8(5) . . . . ?
C10 C22 C23 C24 -1.3(8) . . . . ?
C22 C23 C24 C12 -0.3(8) . . . . ?
C11 C12 C24 C23 2.3(8) . . . . ?
C5 C12 C24 C23 -173.8(5) . . . . ?
N2 C2 N1 C8 -2.2(5) . . . . ?
C4 C2 N1 C8 -179.7(4) . . . . ?
C9 C8 N1 C2 1.3(5) . . . . ?
C1 C8 N1 C2 170.3(4) . . . . ?
N1 C2 N2 C9 2.2(5) . . . . ?
C4 C2 N2 C9 179.5(4) . . . . ?
N1 C2 N2 Sr2 176.9(3) . . . . ?
C4 C2 N2 Sr2 -5.8(8) . . . . ?
C8 C9 N2 C2 -1.4(5) . . . . ?
C17 C9 N2 C2 177.5(4) . . . . ?
C8 C9 N2 Sr2 -177.8(3) . . . . ?
C17 C9 N2 Sr2 1.0(5) . . . . ?
N4 C5 N3 C6 0.5(5) . . . . ?
C12 C5 N3 C6 179.7(4) . . . . ?
N4 C5 N3 Sr2 161.6(3) . . . . ?
C12 C5 N3 Sr2 -19.2(7) . . . . ?
C13 C6 N3 C5 -0.5(5) . . . . ?
C3 C6 N3 C5 -178.8(4) . . . . ?
C13 C6 N3 Sr2 -167.5(3) . . . . ?
C3 C6 N3 Sr2 14.1(5) . . . . ?
N3 C5 N4 C13 -0.3(6) . . . . ?
C12 C5 N4 C13 -179.5(4) . . . . ?
C6 C13 N4 C5 0.0(5) . . . . ?
C18 C13 N4 C5 -179.8(5) . . . . ?
O2 C16 O1 Sr3 -106.9(6) . . . 1_455 ?
C15 C16 O1 Sr3 74.7(6) . . . 1_455 ?
O2 C16 O1 Sr1 26.4(6) . . . . ?
C15 C16 O1 Sr1 -152.0(4) . . . . ?
O1 C16 O2 Sr3 94.9(7) . . . 2_666 ?
C15 C16 O2 Sr3 -86.7(7) . . . 2_666 ?
O1 C16 O2 Sr1 -24.0(5) . . . . ?
C15 C16 O2 Sr1 154.4(4) . . . . ?
O7 C17 O6 Sr2 157.3(3) . . . . ?
C9 C17 O6 Sr2 -19.1(5) . . . . ?
Sr2 C17 O6 Sr2 118.3(3) 2_667 . . . ?
O7 C17 O6 Sr2 39.0(4) . . . 2_667 ?
C9 C17 O6 Sr2 -137.4(3) . . . 2_667 ?
O6 C17 O7 Sr1 -142.6(4) . . . 1_556 ?
C9 C17 O7 Sr1 33.7(8) . . . 1_556 ?
Sr2 C17 O7 Sr1 -107.2(5) 2_667 . . 1_556 ?
O6 C17 O7 Sr2 -35.4(4) . . . 2_667 ?
C9 C17 O7 Sr2 140.9(4) . . . 2_667 ?
O9 C1 O8 Sr1 -175.6(4) . . . 1_556 ?
C8 C1 O8 Sr1 4.0(10) . . . 1_556 ?
Sr3 C1 O8 Sr1 -177.9(7) 1_456 . . 1_556 ?
O9 C1 O8 Sr3 2.3(5) . . . 1_456 ?
C8 C1 O8 Sr3 -178.1(4) . . . 1_456 ?
O8 C1 O9 Sr2 128.8(4) . . . 2_567 ?
C8 C1 O9 Sr2 -50.8(6) . . . 2_567 ?
Sr3 C1 O9 Sr2 131.2(4) 1_456 . . 2_567 ?
O8 C1 O9 Sr3 -2.3(5) . . . 1_456 ?
C8 C1 O9 Sr3 178.1(4) . . . 1_456 ?
O11' C18 O10 Sr1 80.8(10) . . . . ?
O11 C18 O10 Sr1 113.3(7) . . . . ?
C13 C18 O10 Sr1 -83.0(6) . . . . ?
O11' C18 O10 Sr3 -111.2(9) . . . . ?
O11 C18 O10 Sr3 -78.7(8) . . . . ?
C13 C18 O10 Sr3 85.0(6) . . . . ?
O13 C3 O12 Sr3 -130.6(5) . . . . ?
C6 C3 O12 Sr3 54.4(7) . . . . ?
Sr1 C3 O12 Sr3 -155.6(6) 2_666 . . . ?
O13 C3 O12 Sr1 25.0(4) . . . 2_666 ?
C6 C3 O12 Sr1 -150.0(4) . . . 2_666 ?
O12 C3 O13 Sr2 -133.8(4) . . . . ?
C6 C3 O13 Sr2 41.4(5) . . . . ?
Sr1 C3 O13 Sr2 -109.76(19) 2_666 . . . ?
O12 C3 O13 Sr3 89.2(5) . . . 2_666 ?
C6 C3 O13 Sr3 -95.6(4) . . . 2_666 ?
Sr1 C3 O13 Sr3 113.2(3) 2_666 . . 2_666 ?
O12 C3 O13 Sr1 -24.0(4) . . . 2_666 ?
C6 C3 O13 Sr1 151.1(4) . . . 2_666 ?
O15 C14 O14 Sr2 -70.6(8) . . . 2_667 ?
C10 C14 O14 Sr2 110.2(6) . . . 2_667 ?
Sr1 C14 O14 Sr2 -47.5(6) 1_556 . . 2_667 ?
O14 C14 O15 Sr1 37.2(6) . . . 1_556 ?
C10 C14 O15 Sr1 -143.6(3) . . . 1_556 ?
C18 O10 Sr1 O8 -43.7(5) . . . 1_554 ?
Sr3 O10 Sr1 O8 147.46(18) . . . 1_554 ?
C18 O10 Sr1 O15 -92.5(4) . . . 1_554 ?
Sr3 O10 Sr1 O15 98.64(14) . . . 1_554 ?
C18 O10 Sr1 O7 -163.2(4) . . . 1_554 ?
Sr3 O10 Sr1 O7 27.89(18) . . . 1_554 ?
C18 O10 Sr1 O12 121.0(4) . . . 2_666 ?
Sr3 O10 Sr1 O12 -47.88(13) . . . 2_666 ?
C18 O10 Sr1 O1 18.9(4) . . . . ?
Sr3 O10 Sr1 O1 -149.95(12) . . . . ?
C18 O10 Sr1 O13 165.0(4) . . . 2_666 ?
Sr3 O10 Sr1 O13 -3.89(10) . . . 2_666 ?
C18 O10 Sr1 O2 58.7(4) . . . . ?
Sr3 O10 Sr1 O2 -110.16(13) . . . . ?
C18 O10 Sr1 C3 144.6(4) . . . 2_666 ?
Sr3 O10 Sr1 C3 -24.32(13) . . . 2_666 ?
C18 O10 Sr1 C14 -110.3(4) . . . 1_554 ?
Sr3 O10 Sr1 C14 80.81(14) . . . 1_554 ?
C18 O10 Sr1 Sr2 -165.4(4) . . . 2_666 ?
Sr3 O10 Sr1 Sr2 25.71(11) . . . 2_666 ?
C18 O10 Sr1 Sr3 168.9(5) . . . . ?
C16 O1 Sr1 O8 -156.2(4) . . . 1_554 ?
Sr3 O1 Sr1 O8 -10.12(13) 1_455 . . 1_554 ?
C16 O1 Sr1 O15 140.1(3) . . . 1_554 ?
Sr3 O1 Sr1 O15 -73.84(17) 1_455 . . 1_554 ?
C16 O1 Sr1 O10 51.3(3) . . . . ?
Sr3 O1 Sr1 O10 -162.67(13) 1_455 . . . ?
C16 O1 Sr1 O7 -126.6(3) . . . 1_554 ?
Sr3 O1 Sr1 O7 19.5(2) 1_455 . . 1_554 ?
C16 O1 Sr1 O12 -43.5(3) . . . 2_666 ?
Sr3 O1 Sr1 O12 102.55(15) 1_455 . . 2_666 ?
C16 O1 Sr1 O13 -23.3(4) . . . 2_666 ?
Sr3 O1 Sr1 O13 122.70(16) 1_455 . . 2_666 ?
C16 O1 Sr1 O2 -12.9(3) . . . . ?
Sr3 O1 Sr1 O2 133.1(2) 1_455 . . . ?
C16 O1 Sr1 C3 -42.6(4) . . . 2_666 ?
Sr3 O1 Sr1 C3 103.40(16) 1_455 . . 2_666 ?
C16 O1 Sr1 C14 150.6(3) . . . 1_554 ?
Sr3 O1 Sr1 C14 -63.4(2) 1_455 . . 1_554 ?
C16 O1 Sr1 Sr2 -110.7(4) . . . 2_666 ?
Sr3 O1 Sr1 Sr2 35.3(4) 1_455 . . 2_666 ?
C16 O1 Sr1 Sr3 28.2(4) . . . . ?
Sr3 O1 Sr1 Sr3 174.19(6) 1_455 . . . ?
C16 O2 Sr1 O8 46.4(3) . . . 1_554 ?
Sr3 O2 Sr1 O8 -103.52(14) 2_666 . . 1_554 ?
C16 O2 Sr1 O15 -40.1(4) . . . 1_554 ?
Sr3 O2 Sr1 O15 169.95(16) 2_666 . . 1_554 ?
C16 O2 Sr1 O10 -105.6(3) . . . . ?
Sr3 O2 Sr1 O10 104.42(14) 2_666 . . . ?
C16 O2 Sr1 O7 118.8(3) . . . 1_554 ?
Sr3 O2 Sr1 O7 -31.15(19) 2_666 . . 1_554 ?
C16 O2 Sr1 O12 158.7(3) . . . 2_666 ?
Sr3 O2 Sr1 O12 8.77(11) 2_666 . . 2_666 ?
C16 O2 Sr1 O1 12.9(3) . . . . ?
Sr3 O2 Sr1 O1 -137.1(2) 2_666 . . . ?
C16 O2 Sr1 O13 -172.9(3) . . . 2_666 ?
Sr3 O2 Sr1 O13 37.15(14) 2_666 . . 2_666 ?
C16 O2 Sr1 C3 169.1(3) . . . 2_666 ?
Sr3 O2 Sr1 C3 19.12(14) 2_666 . . 2_666 ?
C16 O2 Sr1 C14 -54.0(6) . . . 1_554 ?
Sr3 O2 Sr1 C14 156.1(4) 2_666 . . 1_554 ?
C16 O2 Sr1 Sr2 172.7(3) . . . 2_666 ?
Sr3 O2 Sr1 Sr2 22.76(18) 2_666 . . 2_666 ?
C16 O2 Sr1 Sr3 -138.3(3) . . . . ?
Sr3 O2 Sr1 Sr3 71.72(12) 2_666 . . . ?
C17 O6 Sr2 O9 88.7(3) . . . 2_567 ?
Sr2 O6 Sr2 O9 -161.05(12) 2_667 . . 2_567 ?
C17 O6 Sr2 O14 162.4(3) . . . 2_667 ?
Sr2 O6 Sr2 O14 -87.27(14) 2_667 . . 2_667 ?
C17 O6 Sr2 O6 -110.3(4) . . . 2_667 ?
Sr2 O6 Sr2 O6 0.0 2_667 . . 2_667 ?
C17 O6 Sr2 O13 154.5(4) . . . . ?
Sr2 O6 Sr2 O13 -95.2(4) 2_667 . . . ?
C17 O6 Sr2 N3 -40.5(4) . . . . ?
Sr2 O6 Sr2 N3 69.76(17) 2_667 . . . ?
C17 O6 Sr2 N2 14.1(3) . . . . ?
Sr2 O6 Sr2 N2 124.43(16) 2_667 . . . ?
C17 O6 Sr2 O7 -135.0(3) . . . 2_667 ?
Sr2 O6 Sr2 O7 -24.65(15) 2_667 . . 2_667 ?
C17 O6 Sr2 C17 -129.5(3) . . . 2_667 ?
Sr2 O6 Sr2 C17 -19.25(13) 2_667 . . 2_667 ?
C17 O6 Sr2 Sr2 -110.3(4) . . . 2_667 ?
C17 O6 Sr2 Sr3 96.6(3) . . . 2_666 ?
Sr2 O6 Sr2 Sr3 -153.13(6) 2_667 . . 2_666 ?
C17 O6 Sr2 Sr1 -169.6(3) . . . 2_666 ?
Sr2 O6 Sr2 Sr1 -59.26(16) 2_667 . . 2_666 ?
C3 O13 Sr2 O9 -147.6(3) . . . 2_567 ?
Sr3 O13 Sr2 O9 -2.87(10) 2_666 . . 2_567 ?
Sr1 O13 Sr2 O9 114.42(13) 2_666 . . 2_567 ?
C3 O13 Sr2 O6 143.2(4) . . . . ?
Sr3 O13 Sr2 O6 -72.0(5) 2_666 . . . ?
Sr1 O13 Sr2 O6 45.2(5) 2_666 . . . ?
C3 O13 Sr2 O14 135.3(3) . . . 2_667 ?
Sr3 O13 Sr2 O14 -79.99(13) 2_666 . . 2_667 ?
Sr1 O13 Sr2 O14 37.30(12) 2_666 . . 2_667 ?
C3 O13 Sr2 O6 52.8(3) . . . 2_667 ?
Sr3 O13 Sr2 O6 -162.45(10) 2_666 . . 2_667 ?
Sr1 O13 Sr2 O6 -45.17(14) 2_666 . . 2_667 ?
C3 O13 Sr2 N3 -23.7(3) . . . . ?
Sr3 O13 Sr2 N3 121.09(14) 2_666 . . . ?
Sr1 O13 Sr2 N3 -121.63(14) 2_666 . . . ?
C3 O13 Sr2 N2 -81.8(3) . . . . ?
Sr3 O13 Sr2 N2 62.96(16) 2_666 . . . ?
Sr1 O13 Sr2 N2 -179.76(10) 2_666 . . . ?
C3 O13 Sr2 O7 67.4(3) . . . 2_667 ?
Sr3 O13 Sr2 O7 -147.84(14) 2_666 . . 2_667 ?
Sr1 O13 Sr2 O7 -30.55(10) 2_666 . . 2_667 ?
C3 O13 Sr2 C17 67.6(3) . . . 2_667 ?
Sr3 O13 Sr2 C17 -147.69(13) 2_666 . . 2_667 ?
Sr1 O13 Sr2 C17 -30.40(13) 2_666 . . 2_667 ?
C3 O13 Sr2 Sr2 65.8(3) . . . 2_667 ?
Sr3 O13 Sr2 Sr2 -149.43(6) 2_666 . . 2_667 ?
Sr1 O13 Sr2 Sr2 -32.14(18) 2_666 . . 2_667 ?
C3 O13 Sr2 Sr3 -144.8(3) . . . 2_666 ?
Sr1 O13 Sr2 Sr3 117.29(16) 2_666 . . 2_666 ?
C3 O13 Sr2 Sr1 98.0(3) . . . 2_666 ?
Sr3 O13 Sr2 Sr1 -117.29(16) 2_666 . . 2_666 ?
C5 N3 Sr2 O9 -99.6(5) . . . 2_567 ?
C6 N3 Sr2 O9 60.6(3) . . . 2_567 ?
C5 N3 Sr2 O6 27.0(5) . . . . ?
C6 N3 Sr2 O6 -172.8(3) . . . . ?
C5 N3 Sr2 O14 167.2(4) . . . 2_667 ?
C6 N3 Sr2 O14 -32.6(4) . . . 2_667 ?
C5 N3 Sr2 O6 88.6(5) . . . 2_667 ?
C6 N3 Sr2 O6 -111.2(3) . . . 2_667 ?
C5 N3 Sr2 O13 -156.6(5) . . . . ?
C6 N3 Sr2 O13 3.6(3) . . . . ?
C5 N3 Sr2 N2 -20.1(5) . . . . ?
C6 N3 Sr2 N2 140.1(3) . . . . ?
C5 N3 Sr2 O7 136.7(5) . . . 2_667 ?
C6 N3 Sr2 O7 -63.1(3) . . . 2_667 ?
C5 N3 Sr2 C17 113.9(5) . . . 2_667 ?
C6 N3 Sr2 C17 -85.9(3) . . . 2_667 ?
C5 N3 Sr2 Sr2 62.0(5) . . . 2_667 ?
C6 N3 Sr2 Sr2 -137.8(3) . . . 2_667 ?
C5 N3 Sr2 Sr3 -125.9(5) . . . 2_666 ?
C6 N3 Sr2 Sr3 34.3(3) . . . 2_666 ?
C5 N3 Sr2 Sr1 172.5(5) . . . 2_666 ?
C6 N3 Sr2 Sr1 -27.3(3) . . . 2_666 ?
C2 N2 Sr2 O9 69.9(5) . . . 2_567 ?
C9 N2 Sr2 O9 -115.6(3) . . . 2_567 ?
C2 N2 Sr2 O6 179.1(5) . . . . ?
C9 N2 Sr2 O6 -6.4(3) . . . . ?
C2 N2 Sr2 O14 132.2(5) . . . 2_667 ?
C9 N2 Sr2 O14 -53.3(3) . . . 2_667 ?
C2 N2 Sr2 O6 -126.5(5) . . . 2_667 ?
C9 N2 Sr2 O6 48.0(3) . . . 2_667 ?
C2 N2 Sr2 O13 9.1(5) . . . . ?
C9 N2 Sr2 O13 -176.4(3) . . . . ?
C2 N2 Sr2 N3 -41.7(5) . . . . ?
C9 N2 Sr2 N3 132.8(3) . . . . ?
C2 N2 Sr2 O7 -95.9(5) . . . 2_667 ?
C9 N2 Sr2 O7 78.6(4) . . . 2_667 ?
C2 N2 Sr2 C17 -126.0(5) . . . 2_667 ?
C9 N2 Sr2 C17 48.5(3) . . . 2_667 ?
C2 N2 Sr2 Sr2 -152.4(5) . . . 2_667 ?
C9 N2 Sr2 Sr2 22.0(3) . . . 2_667 ?
C2 N2 Sr2 Sr3 42.5(5) . . . 2_666 ?
C9 N2 Sr2 Sr3 -143.0(3) . . . 2_666 ?
C2 N2 Sr2 Sr1 8.6(7) . . . 2_666 ?
C9 N2 Sr2 Sr1 -176.9(2) . . . 2_666 ?
C3 O12 Sr3 O2 141.6(6) . . . 2_666 ?
Sr1 O12 Sr3 O2 -10.60(13) 2_666 . . 2_666 ?
C3 O12 Sr3 O5' -65.4(7) . . . . ?
Sr1 O12 Sr3 O5' 142.4(4) 2_666 . . . ?
C3 O12 Sr3 O1 -134.4(6) . . . 1_655 ?
Sr1 O12 Sr3 O1 73.41(16) 2_666 . . 1_655 ?
C3 O12 Sr3 O9 85.3(6) . . . 1_654 ?
Sr1 O12 Sr3 O9 -66.9(3) 2_666 . . 1_654 ?
C3 O12 Sr3 O5 -55.1(6) . . . . ?
Sr1 O12 Sr3 O5 152.7(2) 2_666 . . . ?
C3 O12 Sr3 O13 65.8(6) . . . 2_666 ?
Sr1 O12 Sr3 O13 -86.38(15) 2_666 . . 2_666 ?
C3 O12 Sr3 O10 -5.1(5) . . . . ?
Sr1 O12 Sr3 O10 -157.29(18) 2_666 . . . ?
C3 O12 Sr3 O8 -173.4(5) . . . 1_654 ?
Sr1 O12 Sr3 O8 34.4(3) 2_666 . . 1_654 ?
C3 O12 Sr3 C1 146.2(5) . . . 1_654 ?
Sr1 O12 Sr3 C1 -6.0(4) 2_666 . . 1_654 ?
C3 O12 Sr3 Sr2 74.0(6) . . . 2_666 ?
Sr1 O12 Sr3 Sr2 -78.20(15) 2_666 . . 2_666 ?
C3 O12 Sr3 Sr1 29.9(5) . . . . ?
Sr1 O12 Sr3 Sr1 -122.34(14) 2_666 . . . ?
C18 O10 Sr3 O12 -74.2(4) . . . . ?
Sr1 O10 Sr3 O12 95.77(14) . . . . ?
C18 O10 Sr3 O2 -116.9(4) . . . 2_666 ?
Sr1 O10 Sr3 O2 53.16(18) . . . 2_666 ?
C18 O10 Sr3 O5' 53.2(5) . . . . ?
Sr1 O10 Sr3 O5' -136.8(4) . . . . ?
C18 O10 Sr3 O1 -1.8(4) . . . 1_655 ?
Sr1 O10 Sr3 O1 168.18(12) . . . 1_655 ?
C18 O10 Sr3 O9 134.0(4) . . . 1_654 ?
Sr1 O10 Sr3 O9 -55.98(15) . . . 1_654 ?
C18 O10 Sr3 O5 67.6(4) . . . . ?
Sr1 O10 Sr3 O5 -122.4(3) . . . . ?
C18 O10 Sr3 O13 -166.0(4) . . . 2_666 ?
Sr1 O10 Sr3 O13 4.02(11) . . . 2_666 ?
C18 O10 Sr3 O8 93.4(4) . . . 1_654 ?
Sr1 O10 Sr3 O8 -96.6(2) . . . 1_654 ?
C18 O10 Sr3 C1 118.6(4) . . . 1_654 ?
Sr1 O10 Sr3 C1 -71.42(18) . . . 1_654 ?
C18 O10 Sr3 Sr2 163.6(4) . . . 2_666 ?
Sr1 O10 Sr3 Sr2 -26.37(11) . . . 2_666 ?
C18 O10 Sr3 Sr1 -170.0(4) . . . . ?
O8 Sr1 Sr3 O12 159.9(3) 1_554 . . . ?
O15 Sr1 Sr3 O12 -153.63(11) 1_554 . . . ?
O10 Sr1 Sr3 O12 -74.39(15) . . . . ?
O7 Sr1 Sr3 O12 127.40(11) 1_554 . . . ?
O12 Sr1 Sr3 O12 53.03(14) 2_666 . . . ?
O1 Sr1 Sr3 O12 -32.74(14) . . . . ?
O13 Sr1 Sr3 O12 99.22(14) 2_666 . . . ?
O2 Sr1 Sr3 O12 -4.99(10) . . . . ?
C3 Sr1 Sr3 O12 74.95(13) 2_666 . . . ?
C14 Sr1 Sr3 O12 -170.92(12) 1_554 . . . ?
Sr2 Sr1 Sr3 O12 136.33(8) 2_666 . . . ?
O8 Sr1 Sr3 O2 93.9(3) 1_554 . . 2_666 ?
O15 Sr1 Sr3 O2 140.42(11) 1_554 . . 2_666 ?
O10 Sr1 Sr3 O2 -140.34(15) . . . 2_666 ?
O7 Sr1 Sr3 O2 61.44(11) 1_554 . . 2_666 ?
O12 Sr1 Sr3 O2 -12.93(11) 2_666 . . 2_666 ?
O1 Sr1 Sr3 O2 -98.69(14) . . . 2_666 ?
O13 Sr1 Sr3 O2 33.27(14) 2_666 . . 2_666 ?
O2 Sr1 Sr3 O2 -70.95(12) . . . 2_666 ?
C3 Sr1 Sr3 O2 8.99(13) 2_666 . . 2_666 ?
C14 Sr1 Sr3 O2 123.12(12) 1_554 . . 2_666 ?
Sr2 Sr1 Sr3 O2 70.37(8) 2_666 . . 2_666 ?
O8 Sr1 Sr3 O5' -83.5(4) 1_554 . . . ?
O15 Sr1 Sr3 O5' -37.0(3) 1_554 . . . ?
O10 Sr1 Sr3 O5' 42.3(3) . . . . ?
O7 Sr1 Sr3 O5' -116.0(3) 1_554 . . . ?
O12 Sr1 Sr3 O5' 169.7(3) 2_666 . . . ?
O1 Sr1 Sr3 O5' 83.9(3) . . . . ?
O13 Sr1 Sr3 O5' -144.1(3) 2_666 . . . ?
O2 Sr1 Sr3 O5' 111.7(3) . . . . ?
C3 Sr1 Sr3 O5' -168.4(3) 2_666 . . . ?
C14 Sr1 Sr3 O5' -54.3(3) 1_554 . . . ?
Sr2 Sr1 Sr3 O5' -107.0(3) 2_666 . . . ?
O8 Sr1 Sr3 O1 -152.6(4) 1_554 . . 1_655 ?
O15 Sr1 Sr3 O1 -106.1(3) 1_554 . . 1_655 ?
O10 Sr1 Sr3 O1 -26.9(3) . . . 1_655 ?
O7 Sr1 Sr3 O1 174.9(3) 1_554 . . 1_655 ?
O12 Sr1 Sr3 O1 100.5(3) 2_666 . . 1_655 ?
O1 Sr1 Sr3 O1 14.78(14) . . . 1_655 ?
O13 Sr1 Sr3 O1 146.7(3) 2_666 . . 1_655 ?
O2 Sr1 Sr3 O1 42.5(3) . . . 1_655 ?
C3 Sr1 Sr3 O1 122.5(3) 2_666 . . 1_655 ?
C14 Sr1 Sr3 O1 -123.4(3) 1_554 . . 1_655 ?
Sr2 Sr1 Sr3 O1 -176.2(2) 2_666 . . 1_655 ?
O8 Sr1 Sr3 O9 1.8(3) 1_554 . . 1_654 ?
O15 Sr1 Sr3 O9 48.27(11) 1_554 . . 1_654 ?
O10 Sr1 Sr3 O9 127.51(15) . . . 1_654 ?
O7 Sr1 Sr3 O9 -30.71(10) 1_554 . . 1_654 ?
O12 Sr1 Sr3 O9 -105.08(10) 2_666 . . 1_654 ?
O1 Sr1 Sr3 O9 169.16(14) . . . 1_654 ?
O13 Sr1 Sr3 O9 -58.88(13) 2_666 . . 1_654 ?
O2 Sr1 Sr3 O9 -163.10(10) . . . 1_654 ?
C3 Sr1 Sr3 O9 -83.16(13) 2_666 . . 1_654 ?
C14 Sr1 Sr3 O9 30.97(11) 1_554 . . 1_654 ?
Sr2 Sr1 Sr3 O9 -21.78(7) 2_666 . . 1_654 ?
O8 Sr1 Sr3 O5 -71.1(4) 1_554 . . . ?
O15 Sr1 Sr3 O5 -24.6(2) 1_554 . . . ?
O10 Sr1 Sr3 O5 54.7(3) . . . . ?
O7 Sr1 Sr3 O5 -103.5(2) 1_554 . . . ?
O12 Sr1 Sr3 O5 -177.9(2) 2_666 . . . ?
O1 Sr1 Sr3 O5 96.3(3) . . . . ?
O13 Sr1 Sr3 O5 -131.7(3) 2_666 . . . ?
O2 Sr1 Sr3 O5 124.1(2) . . . . ?
C3 Sr1 Sr3 O5 -156.0(3) 2_666 . . . ?
C14 Sr1 Sr3 O5 -41.9(2) 1_554 . . . ?
Sr2 Sr1 Sr3 O5 -94.6(2) 2_666 . . . ?
O8 Sr1 Sr3 O13 60.7(3) 1_554 . . 2_666 ?
O15 Sr1 Sr3 O13 107.15(13) 1_554 . . 2_666 ?
O10 Sr1 Sr3 O13 -173.61(17) . . . 2_666 ?
O7 Sr1 Sr3 O13 28.18(13) 1_554 . . 2_666 ?
O12 Sr1 Sr3 O13 -46.19(13) 2_666 . . 2_666 ?
O1 Sr1 Sr3 O13 -131.96(16) . . . 2_666 ?
O2 Sr1 Sr3 O13 -104.21(13) . . . 2_666 ?
C3 Sr1 Sr3 O13 -24.27(15) 2_666 . . 2_666 ?
C14 Sr1 Sr3 O13 89.85(14) 1_554 . . 2_666 ?
Sr2 Sr1 Sr3 O13 37.11(11) 2_666 . . 2_666 ?
O8 Sr1 Sr3 O10 -125.7(3) 1_554 . . . ?
O15 Sr1 Sr3 O10 -79.24(15) 1_554 . . . ?
O7 Sr1 Sr3 O10 -158.21(15) 1_554 . . . ?
O12 Sr1 Sr3 O10 127.42(15) 2_666 . . . ?
O1 Sr1 Sr3 O10 41.65(17) . . . . ?
O13 Sr1 Sr3 O10 173.61(17) 2_666 . . . ?
O2 Sr1 Sr3 O10 69.39(15) . . . . ?
C3 Sr1 Sr3 O10 149.34(17) 2_666 . . . ?
C14 Sr1 Sr3 O10 -96.54(15) 1_554 . . . ?
Sr2 Sr1 Sr3 O10 -149.28(13) 2_666 . . . ?
O8 Sr1 Sr3 O8 -0.06(19) 1_554 . . 1_654 ?
O15 Sr1 Sr3 O8 46.43(14) 1_554 . . 1_654 ?
O10 Sr1 Sr3 O8 125.67(18) . . . 1_654 ?
O7 Sr1 Sr3 O8 -32.54(14) 1_554 . . 1_654 ?
O12 Sr1 Sr3 O8 -106.92(14) 2_666 . . 1_654 ?
O1 Sr1 Sr3 O8 167.32(17) . . . 1_654 ?
O13 Sr1 Sr3 O8 -60.72(16) 2_666 . . 1_654 ?
O2 Sr1 Sr3 O8 -164.94(14) . . . 1_654 ?
C3 Sr1 Sr3 O8 -85.00(16) 2_666 . . 1_654 ?
C14 Sr1 Sr3 O8 29.13(15) 1_554 . . 1_654 ?
Sr2 Sr1 Sr3 O8 -23.62(12) 2_666 . . 1_654 ?
O8 Sr1 Sr3 C1 0.5(3) 1_554 . . 1_654 ?
O15 Sr1 Sr3 C1 46.97(12) 1_554 . . 1_654 ?
O10 Sr1 Sr3 C1 126.21(16) . . . 1_654 ?
O7 Sr1 Sr3 C1 -32.00(12) 1_554 . . 1_654 ?
O12 Sr1 Sr3 C1 -106.37(12) 2_666 . . 1_654 ?
O1 Sr1 Sr3 C1 167.86(15) . . . 1_654 ?
O13 Sr1 Sr3 C1 -60.18(15) 2_666 . . 1_654 ?
O2 Sr1 Sr3 C1 -164.39(12) . . . 1_654 ?
C3 Sr1 Sr3 C1 -84.45(14) 2_666 . . 1_654 ?
C14 Sr1 Sr3 C1 29.68(13) 1_554 . . 1_654 ?
Sr2 Sr1 Sr3 C1 -23.07(10) 2_666 . . 1_654 ?
O8 Sr1 Sr3 Sr2 23.6(3) 1_554 . . 2_666 ?
O15 Sr1 Sr3 Sr2 70.04(8) 1_554 . . 2_666 ?
O10 Sr1 Sr3 Sr2 149.28(13) . . . 2_666 ?
O7 Sr1 Sr3 Sr2 -8.93(7) 1_554 . . 2_666 ?
O12 Sr1 Sr3 Sr2 -83.30(8) 2_666 . . 2_666 ?
O1 Sr1 Sr3 Sr2 -169.07(12) . . . 2_666 ?
O13 Sr1 Sr3 Sr2 -37.11(11) 2_666 . . 2_666 ?
O2 Sr1 Sr3 Sr2 -141.32(7) . . . 2_666 ?
C3 Sr1 Sr3 Sr2 -61.38(10) 2_666 . . 2_666 ?
C14 Sr1 Sr3 Sr2 52.75(8) 1_554 . . 2_666 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O4W 0.82 2.09 2.849(5) 152.6 1_456
N4 H4 O3W 0.86 2.01 2.825(5) 158.3 2_656
O3W H3A O11 0.85 1.91 2.747(8) 168.3 .
O3W H3A O11' 0.85 1.84 2.686(11) 173.1 .
O3W H3B O15 0.86 2.08 2.890(5) 157.1 1_554
O4W H4B O14 0.85 2.02 2.817(6) 155.1 1_554
O4W H4A O9 0.85 2.41 3.101(5) 138.9 1_654
O4W H4A O5 0.85 2.60 3.309(12) 142.0 .
O5 H5A O11 0.90 2.56 3.204(8) 129.6 .
O5 H5A O3W 0.90 2.21 3.058(7) 158.2 .
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full 25.01
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max 0.679
_refine_diff_density_min -0.521
_refine_diff_density_rms 0.098
_database_code_depnum_ccdc_archive 'CCDC 936935'
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# This CIF contains data from an original supplementary publication
# deposited with the CCDC, and may include chemical, crystal,
# experimental, refinement, atomic coordinates,
# anisotropic displacement parameters and molecular geometry data,
# as required by the journal to which it was submitted.
#
# This CIF is provided on the understanding that it is used for bona
# fide research purposes only. It may contain copyright material
# of the CCDC or of third parties, and may not be copied or further
# disseminated in any form, whether machine-readable or not,
# except for the purpose of generating routine backup copies
# on your local computer system.
#
# For further information on the CCDC, data deposition and
# data retrieval see:
# www.ccdc.cam.ac.uk
#
# Bona fide researchers may freely download Mercury and enCIFer
# from this site to visualise CIF-encoded structures and
# to carry out CIF format checking respectively.
#
data_a
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C24 H28 Cd3 N4 O22'
_chemical_formula_sum 'C24 H28 Cd3 N4 O22'
_chemical_formula_weight 1061.70
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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 2'
_symmetry_space_group_name_Hall 'P 2 2ab '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
_cell_length_a 14.6401(8)
_cell_length_b 9.7411(5)
_cell_length_c 11.2213(6)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1600.28(15)
_cell_formula_units_Z 2
_cell_measurement_temperature 296(2)
_cell_measurement_reflns_used 4802
_cell_measurement_theta_min 2.51
_cell_measurement_theta_max 28.69
_exptl_crystal_description block
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.20
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.20
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 2.203
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 1040
_exptl_absorpt_coefficient_mu 2.078
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min 0.6813
_exptl_absorpt_correction_T_max 0.6813
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 296(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 8135
_diffrn_reflns_av_R_equivalents 0.0230
_diffrn_reflns_av_sigmaI/netI 0.0270
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 12
_diffrn_reflns_theta_min 1.81
_diffrn_reflns_theta_max 24.98
_reflns_number_total 2812
_reflns_number_gt 2719
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'Bruker APEX2'
_computing_cell_refinement 'Bruker SAINT'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger. H atoms bonded to O atoms of
water molecules were finded through residual Q peaks, and restricted the
distance of O---H = 0.85\%A andU~iso~(H) = 1.2.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.1744P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.67(3)
_refine_ls_number_reflns 2812
_refine_ls_number_parameters 240
_refine_ls_number_restraints 15
_refine_ls_R_factor_all 0.0272
_refine_ls_R_factor_gt 0.0261
_refine_ls_wR_factor_ref 0.0700
_refine_ls_wR_factor_gt 0.0692
_refine_ls_goodness_of_fit_ref 1.161
_refine_ls_restrained_S_all 1.159
_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
C1 C 0.8322(3) -0.0284(5) 0.9463(4) 0.0193(10) Uani 1 1 d . . .
C2 C 0.8014(3) -0.0152(5) 0.8301(4) 0.0200(9) Uani 1 1 d . . .
C3 C 0.9131(3) 0.1261(5) 0.8565(4) 0.0168(9) Uani 1 1 d . . .
C5 C 1.1368(3) 0.3496(5) 0.5856(4) 0.0250(10) Uani 1 1 d . . .
C6 C 1.0964(3) 0.3352(5) 0.7096(4) 0.0238(11) Uani 1 1 d . . .
C7 C 1.1318(3) 0.4054(5) 0.8054(4) 0.0257(12) Uani 1 1 d . . .
H7 H 1.1823 0.4622 0.7954 0.031 Uiso 1 1 calc R . .
C8 C 1.0919(4) 0.3911(5) 0.9174(5) 0.0297(11) Uani 1 1 d . . .
H8 H 1.1140 0.4412 0.9818 0.036 Uiso 1 1 calc R . .
C9 C 1.0196(3) 0.3024(5) 0.9325(4) 0.0235(11) Uani 1 1 d . . .
H9 H 0.9931 0.2926 1.0074 0.028 Uiso 1 1 calc R . .
C10 C 0.9859(3) 0.2277(5) 0.8371(4) 0.0193(10) Uani 1 1 d . . .
C11 C 1.0235(3) 0.2450(5) 0.7259(4) 0.0212(10) Uani 1 1 d . . .
H11 H 1.0002 0.1965 0.6614 0.025 Uiso 1 1 calc R . .
C12 C 0.7283(3) -0.0885(5) 0.7659(5) 0.0282(12) Uani 1 1 d . . .
C13 C 0.8072(3) -0.1208(5) 1.0435(4) 0.0229(10) Uani 1 1 d . . .
Cd1 Cd 1.0000 0.0000 1.11114(4) 0.02108(13) Uani 1 2 d S . .
Cd2 Cd 0.80065(2) 0.13219(3) 0.58737(3) 0.02181(11) Uani 1 1 d . . .
N1 N 0.8529(2) 0.0821(4) 0.7735(3) 0.0192(8) Uani 1 1 d . . .
N2 N 0.9031(3) 0.0607(4) 0.9617(3) 0.0172(8) Uani 1 1 d . . .
O4 O 0.8547(2) -0.1217(4) 1.1356(3) 0.0307(8) Uani 1 1 d . . .
O5 O 0.7365(3) -0.1985(4) 1.0318(3) 0.0322(9) Uani 1 1 d . . .
O9 O 1.2163(2) 0.4014(4) 0.5797(3) 0.0301(8) Uani 1 1 d . . .
O10 O 0.7150(3) -0.0607(4) 0.6581(3) 0.0332(9) Uani 1 1 d . . .
O11 O 0.6817(3) -0.1773(4) 0.8241(3) 0.0363(10) Uani 1 1 d . . .
O12 O 1.0889(3) 0.3129(4) 0.4996(3) 0.0425(11) Uani 1 1 d . . .
O14 O 0.4446(3) 0.8768(4) 0.7399(3) 0.0727(15) Uani 1 1 d D . .
O15 O 0.9470(2) 0.1428(4) 1.2540(3) 0.0362(9) Uani 1 1 d D . .
O16 O 0.9053(2) -0.0082(4) 0.4817(3) 0.0367(8) Uani 1 1 d D . .
O17 O 0.8928(3) 0.2971(4) 0.4983(4) 0.0384(10) Uani 1 1 d D . .
O19 O 0.7333(2) 0.3302(3) 0.6521(3) 0.0381(10) Uani 1 1 d D . .
H2W H 0.9472 0.1442 1.3290 0.046 Uiso 1 1 d RD . .
H1W H 0.9845 0.2103 1.2465 0.046 Uiso 1 1 d RD . .
H3W H 0.8878 -0.0931 0.4795 0.046 Uiso 1 1 d RD . .
H4W H 0.9513 -0.0253 0.5258 0.046 Uiso 1 1 d RD . .
H6W H 0.8729 0.3344 0.4342 0.046 Uiso 1 1 d RD . .
H5W H 0.9492 0.3129 0.4817 0.046 Uiso 1 1 d RD . .
H8W H 0.7023 0.3411 0.7161 0.046 Uiso 1 1 d RD . .
H7W H 0.7454 0.4148 0.6418 0.046 Uiso 1 1 d RD . .
H10W H 0.4768 0.9123 0.7936 0.046 Uiso 1 1 d RD . .
H9W H 0.4487 0.9418 0.6910 0.046 Uiso 1 1 d RD . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.019(2) 0.021(3) 0.018(2) 0.0027(18) 0.0014(17) 0.0020(18)
C2 0.016(2) 0.025(2) 0.018(2) 0.0005(19) -0.0012(19) -0.004(2)
C3 0.019(2) 0.020(2) 0.012(2) 0.001(2) 0.0046(17) 0.001(2)
C5 0.027(2) 0.026(2) 0.023(2) 0.000(2) 0.005(2) -0.001(2)
C6 0.022(2) 0.028(3) 0.021(2) 0.0047(19) 0.003(2) 0.000(2)
C7 0.024(3) 0.028(3) 0.025(3) 0.001(2) 0.003(2) -0.009(2)
C8 0.037(3) 0.029(3) 0.023(2) -0.005(2) -0.002(2) -0.011(2)
C9 0.031(3) 0.022(2) 0.017(2) 0.0013(18) 0.006(2) -0.002(2)
C10 0.017(2) 0.022(2) 0.019(2) 0.0069(18) -0.0039(19) 0.001(2)
C11 0.022(3) 0.025(3) 0.016(2) 0.0014(19) -0.0005(19) -0.002(2)
C12 0.027(3) 0.031(3) 0.027(3) -0.004(2) -0.004(2) -0.006(2)
C13 0.025(2) 0.024(2) 0.020(2) 0.0026(19) 0.004(2) -0.001(2)
Cd1 0.0217(2) 0.0268(3) 0.0148(2) 0.000 0.000 0.0015(2)
Cd2 0.02352(18) 0.02591(18) 0.01601(17) 0.00140(15) -0.00280(15) 0.00069(15)
N1 0.0184(19) 0.021(2) 0.019(2) 0.0003(16) 0.0019(17) -0.0023(16)
N2 0.0173(19) 0.0198(19) 0.0144(18) -0.0011(15) 0.0002(16) 0.0005(17)
O4 0.0277(18) 0.044(2) 0.0205(17) 0.0113(17) -0.0040(15) -0.0116(18)
O5 0.031(2) 0.036(2) 0.030(2) 0.0078(17) -0.0007(16) -0.0146(16)
O9 0.0270(18) 0.044(2) 0.0196(17) 0.0038(16) 0.0071(15) -0.0173(15)
O10 0.039(2) 0.041(2) 0.0193(18) 0.0050(15) -0.0101(16) -0.0146(18)
O11 0.041(2) 0.040(2) 0.0284(19) 0.0060(16) -0.0066(17) -0.0216(18)
O12 0.042(2) 0.066(3) 0.0187(19) 0.0006(19) 0.0027(18) -0.019(2)
O14 0.102(4) 0.067(4) 0.049(3) 0.015(3) -0.013(3) -0.001(3)
O15 0.049(2) 0.037(2) 0.0232(18) -0.0054(18) -0.0028(16) 0.0146(19)
O16 0.0304(19) 0.032(2) 0.048(2) -0.011(2) -0.0064(18) 0.0076(18)
O17 0.031(2) 0.042(2) 0.042(2) 0.0238(19) -0.0054(19) -0.0004(18)
O19 0.054(3) 0.028(2) 0.033(2) -0.0044(16) 0.0132(18) 0.0016(18)
_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 N2 1.364(6) . ?
C1 C2 1.386(6) . ?
C1 C13 1.461(6) . ?
C2 N1 1.368(6) . ?
C2 C12 1.474(6) . ?
C3 N2 1.350(5) . ?
C3 N1 1.351(6) . ?
C3 C10 1.471(6) . ?
C5 O12 1.245(6) . ?
C5 O9 1.270(6) . ?
C5 C6 1.518(7) . ?
C6 C7 1.375(7) . ?
C6 C11 1.394(6) . ?
C7 C8 1.393(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.377(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.385(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.374(6) . ?
C11 H11 0.9300 . ?
C12 O10 1.255(6) . ?
C12 O11 1.281(6) . ?
C13 O4 1.246(6) . ?
C13 O5 1.289(6) . ?
Cd1 O15 2.260(3) . ?
Cd1 O15 2.260(3) 2_755 ?
Cd1 N2 2.275(4) . ?
Cd1 N2 2.275(4) 2_755 ?
Cd1 O4 2.450(3) 2_755 ?
Cd1 O4 2.450(3) . ?
Cd2 O9 2.269(3) 4_456 ?
Cd2 N1 2.278(4) . ?
Cd2 O19 2.284(3) . ?
Cd2 O17 2.324(4) . ?
Cd2 O16 2.372(3) . ?
Cd2 O10 2.394(4) . ?
O9 Cd2 2.269(3) 4_556 ?
O14 H10W 0.8403 . ?
O14 H9W 0.8399 . ?
O15 H2W 0.8413 . ?
O15 H1W 0.8605 . ?
O16 H3W 0.8660 . ?
O16 H4W 0.8518 . ?
O17 H6W 0.8569 . ?
O17 H5W 0.8596 . ?
O19 H8W 0.8560 . ?
O19 H7W 0.8510 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 C1 C2 107.9(4) . . ?
N2 C1 C13 119.2(4) . . ?
C2 C1 C13 132.7(4) . . ?
N1 C2 C1 108.7(4) . . ?
N1 C2 C12 120.6(4) . . ?
C1 C2 C12 130.6(5) . . ?
N2 C3 N1 112.5(4) . . ?
N2 C3 C10 121.7(4) . . ?
N1 C3 C10 125.7(4) . . ?
O12 C5 O9 126.1(5) . . ?
O12 C5 C6 117.7(4) . . ?
O9 C5 C6 116.2(4) . . ?
C7 C6 C11 119.9(4) . . ?
C7 C6 C5 121.6(4) . . ?
C11 C6 C5 118.5(4) . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 C3 120.5(4) . . ?
C9 C10 C3 119.8(4) . . ?
C10 C11 C6 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C6 C11 H11 119.9 . . ?
O10 C12 O11 123.7(5) . . ?
O10 C12 C2 118.6(5) . . ?
O11 C12 C2 117.7(5) . . ?
O4 C13 O5 121.9(4) . . ?
O4 C13 C1 119.0(4) . . ?
O5 C13 C1 119.1(4) . . ?
O15 Cd1 O15 89.65(18) . 2_755 ?
O15 Cd1 N2 98.55(13) . . ?
O15 Cd1 N2 153.79(13) 2_755 . ?
O15 Cd1 N2 153.79(13) . 2_755 ?
O15 Cd1 N2 98.55(13) 2_755 2_755 ?
N2 Cd1 N2 85.01(18) . 2_755 ?
O15 Cd1 O4 85.46(13) . 2_755 ?
O15 Cd1 O4 85.43(14) 2_755 2_755 ?
N2 Cd1 O4 119.87(13) . 2_755 ?
N2 Cd1 O4 70.56(12) 2_755 2_755 ?
O15 Cd1 O4 85.43(14) . . ?
O15 Cd1 O4 85.46(13) 2_755 . ?
N2 Cd1 O4 70.56(12) . . ?
N2 Cd1 O4 119.87(13) 2_755 . ?
O4 Cd1 O4 167.14(15) 2_755 . ?
O9 Cd2 N1 155.51(13) 4_456 . ?
O9 Cd2 O19 98.58(11) 4_456 . ?
N1 Cd2 O19 91.97(12) . . ?
O9 Cd2 O17 93.46(14) 4_456 . ?
N1 Cd2 O17 110.32(14) . . ?
O19 Cd2 O17 78.68(13) . . ?
O9 Cd2 O16 81.70(12) 4_456 . ?
N1 Cd2 O16 96.77(13) . . ?
O19 Cd2 O16 157.59(13) . . ?
O17 Cd2 O16 78.94(14) . . ?
O9 Cd2 O10 82.87(12) 4_456 . ?
N1 Cd2 O10 72.78(12) . . ?
O19 Cd2 O10 109.36(12) . . ?
O17 Cd2 O10 171.53(14) . . ?
O16 Cd2 O10 92.95(13) . . ?
C3 N1 C2 105.1(4) . . ?
C3 N1 Cd2 141.5(3) . . ?
C2 N1 Cd2 112.9(3) . . ?
C3 N2 C1 105.8(4) . . ?
C3 N2 Cd1 134.4(3) . . ?
C1 N2 Cd1 113.7(3) . . ?
C13 O4 Cd1 112.8(3) . . ?
C5 O9 Cd2 119.0(3) . 4_556 ?
C12 O10 Cd2 114.1(3) . . ?
H10W O14 H9W 96.7 . . ?
Cd1 O15 H2W 135.9 . . ?
Cd1 O15 H1W 100.5 . . ?
H2W O15 H1W 94.8 . . ?
Cd2 O16 H3W 111.9 . . ?
Cd2 O16 H4W 109.4 . . ?
H3W O16 H4W 93.7 . . ?
Cd2 O17 H6W 117.1 . . ?
Cd2 O17 H5W 140.7 . . ?
H6W O17 H5W 94.0 . . ?
Cd2 O19 H8W 126.8 . . ?
Cd2 O19 H7W 133.3 . . ?
H8W O19 H7W 95.9 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 C1 C2 N1 -0.1(5) . . . . ?
C13 C1 C2 N1 -175.5(5) . . . . ?
N2 C1 C2 C12 178.4(5) . . . . ?
C13 C1 C2 C12 3.0(9) . . . . ?
O12 C5 C6 C7 -161.9(5) . . . . ?
O9 C5 C6 C7 16.5(7) . . . . ?
O12 C5 C6 C11 20.0(7) . . . . ?
O9 C5 C6 C11 -161.5(4) . . . . ?
C11 C6 C7 C8 -3.0(8) . . . . ?
C5 C6 C7 C8 179.0(5) . . . . ?
C6 C7 C8 C9 2.7(8) . . . . ?
C7 C8 C9 C10 -0.3(8) . . . . ?
C8 C9 C10 C11 -1.7(7) . . . . ?
C8 C9 C10 C3 175.6(4) . . . . ?
N2 C3 C10 C11 149.1(4) . . . . ?
N1 C3 C10 C11 -27.3(7) . . . . ?
N2 C3 C10 C9 -28.2(7) . . . . ?
N1 C3 C10 C9 155.5(5) . . . . ?
C9 C10 C11 C6 1.4(7) . . . . ?
C3 C10 C11 C6 -175.9(4) . . . . ?
C7 C6 C11 C10 1.0(7) . . . . ?
C5 C6 C11 C10 179.1(4) . . . . ?
N1 C2 C12 O10 0.6(8) . . . . ?
C1 C2 C12 O10 -177.7(5) . . . . ?
N1 C2 C12 O11 -179.2(5) . . . . ?
C1 C2 C12 O11 2.5(8) . . . . ?
N2 C1 C13 O4 -4.2(7) . . . . ?
C2 C1 C13 O4 170.8(5) . . . . ?
N2 C1 C13 O5 175.5(4) . . . . ?
C2 C1 C13 O5 -9.5(8) . . . . ?
N2 C3 N1 C2 0.8(5) . . . . ?
C10 C3 N1 C2 177.5(4) . . . . ?
N2 C3 N1 Cd2 171.0(3) . . . . ?
C10 C3 N1 Cd2 -12.3(8) . . . . ?
C1 C2 N1 C3 -0.4(5) . . . . ?
C12 C2 N1 C3 -179.1(4) . . . . ?
C1 C2 N1 Cd2 -173.8(3) . . . . ?
C12 C2 N1 Cd2 7.5(6) . . . . ?
O9 Cd2 N1 C3 176.1(4) 4_456 . . . ?
O19 Cd2 N1 C3 -68.0(5) . . . . ?
O17 Cd2 N1 C3 10.6(5) . . . . ?
O16 Cd2 N1 C3 91.3(5) . . . . ?
O10 Cd2 N1 C3 -177.7(5) . . . . ?
O9 Cd2 N1 C2 -14.2(5) 4_456 . . . ?
O19 Cd2 N1 C2 101.7(3) . . . . ?
O17 Cd2 N1 C2 -179.7(3) . . . . ?
O16 Cd2 N1 C2 -99.0(3) . . . . ?
O10 Cd2 N1 C2 -8.0(3) . . . . ?
N1 C3 N2 C1 -0.9(5) . . . . ?
C10 C3 N2 C1 -177.7(4) . . . . ?
N1 C3 N2 Cd1 148.8(3) . . . . ?
C10 C3 N2 Cd1 -28.0(6) . . . . ?
C2 C1 N2 C3 0.6(5) . . . . ?
C13 C1 N2 C3 176.7(4) . . . . ?
C2 C1 N2 Cd1 -156.2(3) . . . . ?
C13 C1 N2 Cd1 19.9(5) . . . . ?
O15 Cd1 N2 C3 111.9(4) . . . . ?
O15 Cd1 N2 C3 -141.2(4) 2_755 . . . ?
N2 Cd1 N2 C3 -42.0(4) 2_755 . . . ?
O4 Cd1 N2 C3 22.2(4) 2_755 . . . ?
O4 Cd1 N2 C3 -166.1(4) . . . . ?
O15 Cd1 N2 C1 -100.2(3) . . . . ?
O15 Cd1 N2 C1 6.7(5) 2_755 . . . ?
N2 Cd1 N2 C1 106.0(3) 2_755 . . . ?
O4 Cd1 N2 C1 170.2(3) 2_755 . . . ?
O4 Cd1 N2 C1 -18.2(3) . . . . ?
O5 C13 O4 Cd1 167.7(4) . . . . ?
C1 C13 O4 Cd1 -12.6(6) . . . . ?
O15 Cd1 O4 C13 117.4(4) . . . . ?
O15 Cd1 O4 C13 -152.6(4) 2_755 . . . ?
N2 Cd1 O4 C13 16.7(3) . . . . ?
N2 Cd1 O4 C13 -55.3(4) 2_755 . . . ?
O4 Cd1 O4 C13 162.4(4) 2_755 . . . ?
O12 C5 O9 Cd2 -20.7(7) . . . 4_556 ?
C6 C5 O9 Cd2 161.0(3) . . . 4_556 ?
O11 C12 O10 Cd2 171.7(4) . . . . ?
C2 C12 O10 Cd2 -8.1(6) . . . . ?
O9 Cd2 O10 C12 -173.7(4) 4_456 . . . ?
N1 Cd2 O10 C12 8.8(4) . . . . ?
O19 Cd2 O10 C12 -77.1(4) . . . . ?
O17 Cd2 O10 C12 121.6(8) . . . . ?
O16 Cd2 O10 C12 105.0(4) . . . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O17 H5W O12 0.86 2.06 2.875(5) 159.1 .
_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full 24.98
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max 1.081
_refine_diff_density_min -0.407
_refine_diff_density_rms 0.096
_database_code_depnum_ccdc_archive 'CCDC 936981'