# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1027674'
_audit_update_record             
;
2014-10-05 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_audit_creation_date             2014-04-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Sr, O14 V5, 4(C3 H7 N O)'
_chemical_formula_sum            'C12 H28 N4 O18 Sr V5'
_chemical_formula_weight         858.70
_chemical_melting_point          ?
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.9593(3)
_cell_length_b                   11.6409(7)
_cell_length_c                   12.2782(7)
_cell_angle_alpha                104.697(4)
_cell_angle_beta                 99.497(4)
_cell_angle_gamma                109.603(3)
_cell_volume                     1372.51(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.646
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0620 before and 0.0418 after correction.
The Ratio of minimum to maximum transmission is 0.7803.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.078
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             850
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34533
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         6.219
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.091
_diffrn_detector_type            'Full frame scientific grade 1'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ and ω scans to fill the Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'normal-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5088
_reflns_number_total             5609
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max         1.314
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5609
_refine_ls_number_restraints     562
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.338
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0294P)²+4.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0747
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O6-C13 \\sim O1-C6 \\sim O3-C4 \\sim O4-C2 \\sim O6-C7
 with sigma of 0.02
 N4-C14 \\sim N2-C6 \\sim N2-C3 \\sim N2-C8 \\sim N1-C4 \\sim N1-C9 \\sim
N1-C10 \\sim N3-C2 \\sim N3-C1 \\sim N3-
 C5 \\sim N4-C7 \\sim N4-C13 \\sim N4-C12 \\sim N4-C11
 with sigma of 0.02
 N4-C15 \\sim N3-C2 \\sim N3-C1 \\sim N3-C5 \\sim N2-C6 \\sim N2-C3 \\sim N2-C8
\\sim N1-C4 \\sim N1-C9 \\sim N1-
 C10 \\sim N4-C7 \\sim N4-C13 \\sim N4-C11 \\sim N4-C12 \\sim N4-C14
 with sigma of 0.02
 O6-C13 \\sim O4-C2 \\sim O1-C6 \\sim O3-C4 \\sim O6-C7
 with sigma of 0.02
 C15-C14 \\sim C12-C11
 with sigma of 0.02
 C15-C13 \\sim C7-C12
 with sigma of 0.02
 C13-C14 \\sim C7-C11
 with sigma of 0.02
 N4-C12 \\sim N2-C6 \\sim N2-C3 \\sim N2-C8 \\sim N1-C4 \\sim N1-C9 \\sim
N1-C10 \\sim N3-C2 \\sim N3-C1 \\sim N3-
 C5 \\sim N4-C7 \\sim N4-C13 \\sim N4-C11 \\sim N4-C14 \\sim N4-C15
 with sigma of 0.05
 N4-C15 \\sim N2-C6 \\sim N2-C3 \\sim N2-C8 \\sim N1-C4 \\sim N1-C9 \\sim
N1-C10 \\sim N3-C2 \\sim N3-C1 \\sim N3-
 C5 \\sim N4-C7 \\sim N4-C13 \\sim N4-C11 \\sim N4-C12 \\sim N4-C14
 with sigma of 0.005
3. Rigid bond restraints
 C7, O6, C13, N4, C12, C14, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C15, O6, C7, C13, H7, N4, H13, C11, C12, C14, H11a, H11b, H11c, H14a, H14b,
 H14c
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C7 \\sim O6 \\sim C13 \\sim N4 \\sim C12 \\sim C14 \\sim C11: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C15 \\sim O6 \\sim C7 \\sim C13 \\sim H7 \\sim N4 \\sim H13 \\sim C11 \\sim C12
\\sim C14 \\sim H11a \\sim H11b \\sim H11c \\sim H14a \\sim H14b \\sim H14c:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C13) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(N4) \\sim
Ueq, Uanis(C11) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C14) \\sim Ueq,
Uanis(C15) \\sim Ueq, : with sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: C7(0.66667) H7(0.66667) C11(0.66667) H11a(0.66667) H11b(0.66667)
 H11c(0.66667) C12(0.66667) H12a(0.66667) H12b(0.66667) H12c(0.66667)
 C13(0.33333) H13(0.33333) C14(0.33333) H14a(0.33333) H14b(0.33333)
 H14c(0.33333) C15(0.33333) H15a(0.33333) H15b(0.33333) H15c(0.33333)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C7(H7), C13(H13)
6.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C3(H3a,H3b,H3c), C5(H5a,H5b,H5c), C8(H8a,H8b,H8c), C9(H9a,
 H9b,H9c), C10(H10a,H10b,H10c), C11(H11a,H11b,H11c), C12(H12a,H12b,H12c),
 C14(H14a,H14b,H14c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.46679(2) 0.46496(3) 0.31916(2) 0.01573(8) Uani 1 1 d . . . . .
V1 V -0.00906(4) 0.38912(4) 0.56358(4) 0.01039(10) Uani 1 1 d . . . . .
V2 V -0.27408(4) 0.40317(4) 0.45343(4) 0.01163(10) Uani 1 1 d . . . . .
V3 V 0.06758(4) 0.37459(4) 0.31068(4) 0.01223(10) Uani 1 1 d . . . . .
V4 V -0.20539(4) 0.39215(5) 0.21876(4) 0.01307(10) Uani 1 1 d . . . . .
V5 V -0.19552(5) 0.18293(4) 0.32759(4) 0.01531(11) Uani 1 1 d . . . . .
O1 O 0.4337(3) 0.3970(3) 0.1075(2) 0.0337(6) Uani 1 1 d . . . . .
O2 O -0.08627(18) 0.41060(18) 0.40443(16) 0.0117(4) Uani 1 1 d . . . . .
O3 O -0.4108(2) 0.3617(2) -0.2577(2) 0.0308(5) Uani 1 1 d . . . . .
O4 O 0.3360(2) 0.3122(2) 0.55081(19) 0.0219(4) Uani 1 1 d . . . . .
O5 O 0.1979(2) 0.3662(2) 0.26840(17) 0.0179(4) Uani 1 1 d . . . . .
O6 O -0.3813(3) -0.2223(2) -0.2697(2) 0.0348(6) Uani 1 1 d . U . . .
O7 O -0.03579(19) 0.38758(19) 0.19471(16) 0.0150(4) Uani 1 1 d . . . . .
O8 O -0.39551(19) 0.4319(2) 0.50240(17) 0.0165(4) Uani 1 1 d . . . . .
O9 O 0.14294(18) 0.39613(18) 0.48735(16) 0.0123(4) Uani 1 1 d . . . . .
O10 O -0.31564(18) 0.42452(19) 0.31043(16) 0.0141(4) Uani 1 1 d . . . . .
O11 O 0.08250(19) 0.41451(19) 0.69763(16) 0.0141(4) Uani 1 1 d . . . . .
O12 O -0.03696(19) 0.20629(19) 0.29278(17) 0.0161(4) Uani 1 1 d . . . . .
O13 O -0.26623(19) 0.22223(19) 0.20224(17) 0.0170(4) Uani 1 1 d . . . . .
O14 O -0.09368(19) 0.22813(18) 0.49771(17) 0.0153(4) Uani 1 1 d . . . . .
O15 O -0.14718(18) 0.43580(18) 0.60288(16) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.1417(3) 0.0635(4) 0.4696(4) 0.0386(9) Uani 1 1 d . . . . .
H1A H 0.1338 0.1322 0.5298 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.1061 -0.0183 0.4849 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.0903 0.0546 0.3924 0.058 Uiso 1 1 calc GR . . . .
O16 O -0.31977(19) 0.23867(19) 0.40624(17) 0.0164(4) Uani 1 1 d . . . . .
O17 O -0.2742(2) 0.3977(2) 0.09604(17) 0.0199(4) Uani 1 1 d . . . . .
C2 C 0.3681(3) 0.2222(3) 0.5136(3) 0.0237(6) Uani 1 1 d . . . . .
H2 H 0.4594 0.2410 0.5134 0.028 Uiso 1 1 calc R . . . .
C3 C 0.2812(4) 0.2744(4) -0.2003(2) 0.0338(8) Uani 1 1 d . . . . .
H3A H 0.3700 0.2861 -0.2127 0.051 Uiso 1 1 calc GR . . . .
H3B H 0.2454 0.3276 -0.2350 0.051 Uiso 1 1 calc GR . . . .
H3C H 0.2200 0.1832 -0.2374 0.051 Uiso 1 1 calc GR . . . .
O18 O -0.2701(2) 0.0292(2) 0.2906(2) 0.0248(5) Uani 1 1 d . . . . .
C4 C -0.3011(3) 0.3656(3) -0.2148(3) 0.0269(7) Uani 1 1 d . . . . .
H4 H -0.2241 0.4370 -0.2112 0.032 Uiso 1 1 calc R . . . .
N1 N -0.2800(2) 0.2745(3) -0.1708(3) 0.0292(6) Uani 1 1 d . . . . .
N2 N 0.2932(2) 0.3127(3) -0.07782(19) 0.0223(5) Uani 1 1 d . . . . .
C5 C 0.3239(4) -0.0043(3) 0.4287(4) 0.0397(9) Uani 1 1 d . . . . .
H5A H 0.3184 -0.0565 0.4804 0.060 Uiso 1 1 calc GR . . . .
H5B H 0.4174 0.0343 0.4263 0.060 Uiso 1 1 calc GR . . . .
H5C H 0.2667 -0.0593 0.3497 0.060 Uiso 1 1 calc GR . . . .
C6 C 0.4162(3) 0.3588(3) 0.0024(2) 0.0223(6) Uani 1 1 d . . . . .
H6 H 0.4921 0.3610 -0.0261 0.027 Uiso 1 1 calc R . . . .
C7_a C -0.3842(5) -0.1599(5) -0.1836(4) 0.0358(12) Uani 0.6667 1 d . U P A 1
H7_a H -0.4684 -0.1674 -0.1686 0.043 Uiso 0.6667 1 calc R U P A 1
N3 N 0.2793(2) 0.0956(2) 0.4720(2) 0.0270(6) Uani 1 1 d . . . . .
C8 C 0.1782(3) 0.3136(4) -0.0383(4) 0.0390(9) Uani 1 1 d . . . . .
H8A H 0.1565 0.3849 -0.0514 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.1976 0.3249 0.0455 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.1014 0.2314 -0.0818 0.058 Uiso 1 1 calc GR . . . .
C9 C -0.3910(4) 0.1721(3) -0.1634(4) 0.0395(9) Uani 1 1 d . . . . .
H9A H -0.4748 0.1663 -0.2119 0.059 Uiso 1 1 calc GR . . . .
H9B H -0.3944 0.1893 -0.0818 0.059 Uiso 1 1 calc GR . . . .
H9C H -0.3803 0.0904 -0.1914 0.059 Uiso 1 1 calc GR . . . .
C10 C -0.1456(3) 0.2927(4) -0.1196(3) 0.0398(9) Uani 1 1 d . . . . .
H10A H -0.1330 0.3033 -0.0362 0.060 Uiso 1 1 calc GR . . . .
H10B H -0.0824 0.3701 -0.1285 0.060 Uiso 1 1 calc GR . . . .
H10C H -0.1290 0.2171 -0.1588 0.060 Uiso 1 1 calc GR . . . .
N4 N -0.2641(4) -0.0715(4) -0.0989(3) 0.0620(11) Uani 1 1 d . U . . .
C11_a C -0.1444(6) -0.0656(7) -0.1328(7) 0.065(2) Uani 0.6667 1 d . U P A 1
H11A_a H -0.1633 -0.0873 -0.2180 0.097 Uiso 0.6667 1 calc GR U P A 1
H11B_a H -0.1131 -0.1275 -0.1089 0.097 Uiso 0.6667 1 calc GR U P A 1
H11C_a H -0.0745 0.0219 -0.0947 0.097 Uiso 0.6667 1 calc GR U P A 1
C12_a C -0.2373(12) 0.0018(8) 0.0172(5) 0.073(3) Uani 0.6667 1 d . U P A 1
H12A_a H -0.3211 0.0043 0.0336 0.110 Uiso 0.6667 1 calc GR U P A 1
H12B_a H -0.1731 0.0899 0.0319 0.110 Uiso 0.6667 1 calc GR U P A 1
H12C_a H -0.1987 -0.0371 0.0683 0.110 Uiso 0.6667 1 calc GR U P A 1
C13_b C -0.2767(13) -0.1504(12) -0.2098(7) 0.066(3) Uani 0.3333 1 d . U P A 2
H13_b H -0.1988 -0.1449 -0.2360 0.079 Uiso 0.3333 1 calc R U P A 2
C14_b C -0.3800(8) -0.0784(12) -0.0599(11) 0.058(3) Uani 0.3333 1 d . U P A 2
H14A_b H -0.4596 -0.1487 -0.1182 0.088 Uiso 0.3333 1 calc GR U P A 2
H14B_b H -0.3906 0.0037 -0.0491 0.088 Uiso 0.3333 1 calc GR U P A 2
H14C_b H -0.3701 -0.0951 0.0148 0.088 Uiso 0.3333 1 calc GR U P A 2
C15_b C -0.1595(12) 0.0232(15) -0.0014(10) 0.066(4) Uani 0.3333 1 d . U P A 2
H15A_b H -0.1805 0.0996 0.0238 0.099 Uiso 0.3333 1 calc GR U P A 2
H15B_b H -0.0747 0.0475 -0.0231 0.099 Uiso 0.3333 1 calc GR U P A 2
H15C_b H -0.1508 -0.0116 0.0629 0.099 Uiso 0.3333 1 calc GR U P A 2


_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 V2 3.4245(5) 1_655 ?
Sr1 O1 2.442(2) . ?
Sr1 O3 2.543(2) 2_565 ?
Sr1 O4 2.636(2) 2_666 ?
Sr1 O5 2.674(2) . ?
Sr1 O6 2.529(3) 2 ?
Sr1 O8 2.5906(19) 2_566 ?
Sr1 O8 2.6824(19) 1_655 ?
Sr1 O10 2.5942(18) 1_655 ?
Sr1 C2 3.363(3) 2_666 ?
Sr1 C7_a 3.248(5) 2 ?
Sr1 C13_b 3.319(12) 2 ?
V1 V3 3.1171(6) 2_566 ?
V1 V4 3.0997(7) 2_566 ?
V1 O2 2.1088(19) 2_566 ?
V1 O2 2.1074(19) . ?
V1 O9 2.0297(19) . ?
V1 O11 1.6771(19) . ?
V1 O14 1.686(2) . ?
V1 O15 1.8653(18) . ?
V2 Sr1 3.4244(5) 1_455 ?
V2 O2 2.2184(18) . ?
V2 O8 1.6447(19) . ?
V2 O9 2.1430(19) 2_566 ?
V2 O10 1.8399(19) . ?
V2 O15 1.9738(19) . ?
V2 O16 1.718(2) . ?
V3 V1 3.1171(6) 2_566 ?
V3 O2 2.2833(18) . ?
V3 O5 1.6218(19) . ?
V3 O7 1.7395(19) . ?
V3 O9 2.1081(19) . ?
V3 O12 1.842(2) . ?
V3 O15 1.9933(19) 2_566 ?
V4 O2 2.3513(18) . ?
V4 O7 1.9453(19) . ?
V4 O10 1.8460(19) . ?
V4 O11 2.067(2) 2_566 ?
V4 O13 1.807(2) . ?
V4 O17 1.597(2) . ?
V5 O2 2.3616(19) . ?
V5 O12 1.807(2) . ?
V5 O13 1.839(2) . ?
V5 O14 2.041(2) . ?
V5 O16 1.979(2) . ?
V5 O18 1.600(2) . ?
O1 C6 1.212(4) . ?
O2 V1 2.1088(19) 2_566 ?
O3 Sr1 2.543(2) 2_565 ?
O3 C4 1.211(4) . ?
O4 Sr1 2.636(2) 2_666 ?
O4 C2 1.220(4) . ?
O6 Sr1 2.528(3) 2 ?
O6 C7_a 1.133(6) . ?
O6 C13_b 1.150(11) . ?
O8 Sr1 2.5906(19) 2_566 ?
O8 Sr1 2.6824(19) 1_455 ?
O9 V2 2.1431(19) 2_566 ?
O10 Sr1 2.5943(18) 1_455 ?
O11 V4 2.067(2) 2_566 ?
O15 V3 1.9933(19) 2_566 ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 N3 1.420(3) . ?
C2 Sr1 3.363(3) 2_666 ?
C2 H2 0.9500 . ?
C2 N3 1.368(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 N2 1.426(3) . ?
C4 H4 0.9500 . ?
C4 N1 1.373(3) . ?
N1 C9 1.424(3) . ?
N1 C10 1.423(3) . ?
N2 C6 1.373(3) . ?
N2 C8 1.425(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 N3 1.424(3) . ?
C6 H6 0.9500 . ?
C7_a Sr1 3.248(5) 2 ?
C7_a H7_a 0.9500 . ?
C7_a N4 1.403(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N4 C11_a 1.426(4) . ?
N4 C12_a 1.387(3) . ?
N4 C13_b 1.391(4) . ?
N4 C14_b 1.414(4) . ?
N4 C15_b 1.411(4) . ?
C11_a H11A_a 0.9800 . ?
C11_a H11B_a 0.9800 . ?
C11_a H11C_a 0.9800 . ?
C12_a H12A_a 0.9800 . ?
C12_a H12B_a 0.9800 . ?
C12_a H12C_a 0.9800 . ?
C13_b Sr1 3.319(12) 2 ?
C13_b H13_b 0.9500 . ?
C14_b H14A_b 0.9800 . ?
C14_b H14B_b 0.9800 . ?
C14_b H14C_b 0.9800 . ?
C15_b H15A_b 0.9800 . ?
C15_b H15B_b 0.9800 . ?
C15_b H15C_b 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Sr1 V2 110.33(6) . 1_655 ?
O1 Sr1 O3 75.65(9) . 2_565 ?
O1 Sr1 O4 118.20(8) . 2_666 ?
O1 Sr1 O5 85.69(7) . . ?
O1 Sr1 O6 79.38(9) . 2 ?
O1 Sr1 O8 148.50(7) . 2_566 ?
O1 Sr1 O8 136.55(7) . 1_655 ?
O1 Sr1 O10 80.49(7) . 1_655 ?
O1 Sr1 C2 121.07(8) . 2_666 ?
O1 Sr1 C7_a 62.78(11) . 2 ?
O1 Sr1 C13_b 72.13(19) . 2 ?
O3 Sr1 V2 143.16(6) 2_565 1_655 ?
O3 Sr1 O4 73.67(7) 2_565 2_666 ?
O3 Sr1 O5 78.22(7) 2_565 . ?
O3 Sr1 O8 141.12(7) 2_565 1_655 ?
O3 Sr1 O8 78.99(7) 2_565 2_566 ?
O3 Sr1 O10 125.09(7) 2_565 1_655 ?
O3 Sr1 C2 59.88(8) 2_565 2_666 ?
O3 Sr1 C7_a 132.51(11) 2_565 2 ?
O3 Sr1 C13_b 125.1(2) 2_565 2 ?
O4 Sr1 V2 71.77(4) 2_666 1_655 ?
O4 Sr1 O5 136.03(6) 2_666 . ?
O4 Sr1 O8 71.06(6) 2_666 1_655 ?
O4 Sr1 C2 18.93(7) 2_666 2_666 ?
O4 Sr1 C7_a 146.01(10) 2_666 2 ?
O4 Sr1 C13_b 161.2(2) 2_666 2 ?
O5 Sr1 V2 137.25(5) . 1_655 ?
O5 Sr1 O8 117.94(6) . 1_655 ?
O5 Sr1 C2 117.40(7) . 2_666 ?
O5 Sr1 C7_a 76.85(10) . 2 ?
O5 Sr1 C13_b 56.3(2) . 2 ?
O6 Sr1 V2 73.59(6) 2 1_655 ?
O6 Sr1 O3 141.36(9) 2 2_565 ?
O6 Sr1 O4 144.89(8) 2 2_666 ?
O6 Sr1 O5 70.87(7) 2 . ?
O6 Sr1 O8 110.91(7) 2 2_566 ?
O6 Sr1 O8 75.76(8) 2 1_655 ?
O6 Sr1 O10 78.15(7) 2 1_655 ?
O6 Sr1 C2 157.19(8) 2 2_666 ?
O6 Sr1 C7_a 17.56(11) 2 2 ?
O6 Sr1 C13_b 16.6(2) 2 2 ?
O8 Sr1 V2 28.03(4) 1_655 1_655 ?
O8 Sr1 V2 101.18(4) 2_566 1_655 ?
O8 Sr1 O4 70.95(6) 2_566 2_666 ?
O8 Sr1 O5 70.99(6) 2_566 . ?
O8 Sr1 O8 74.54(7) 2_566 1_655 ?
O8 Sr1 O10 130.09(6) 2_566 1_655 ?
O8 Sr1 C2 57.78(7) 2_566 2_666 ?
O8 Sr1 C2 81.86(7) 1_655 2_666 ?
O8 Sr1 C7_a 86.37(10) 1_655 2 ?
O8 Sr1 C7_a 127.97(11) 2_566 2 ?
O8 Sr1 C13_b 109.07(17) 2_566 2 ?
O8 Sr1 C13_b 90.7(2) 1_655 2 ?
O10 Sr1 V2 31.98(4) 1_655 1_655 ?
O10 Sr1 O4 75.62(6) 1_655 2_666 ?
O10 Sr1 O5 147.91(6) 1_655 . ?
O10 Sr1 O8 59.96(6) 1_655 1_655 ?
O10 Sr1 C2 94.47(7) 1_655 2_666 ?
O10 Sr1 C7_a 71.07(10) 1_655 2 ?
O10 Sr1 C13_b 91.8(2) 1_655 2 ?
C2 Sr1 V2 88.67(5) 2_666 1_655 ?
C7_a Sr1 V2 76.41(9) 2 1_655 ?
C7_a Sr1 C2 164.69(11) 2 2_666 ?
C13_b Sr1 V2 90.1(2) 2 1_655 ?
C13_b Sr1 C2 166.19(18) 2 2_666 ?
V4 V1 V3 60.054(15) 2_566 2_566 ?
O2 V1 V3 47.10(5) 2_566 2_566 ?
O2 V1 V3 87.19(5) . 2_566 ?
O2 V1 V4 125.84(5) . 2_566 ?
O2 V1 V4 49.29(5) 2_566 2_566 ?
O2 V1 O2 76.63(8) . 2_566 ?
O9 V1 V3 125.91(6) . 2_566 ?
O9 V1 V4 87.16(5) . 2_566 ?
O9 V1 O2 78.81(7) . 2_566 ?
O9 V1 O2 78.82(7) . . ?
O11 V1 V3 84.49(7) . 2_566 ?
O11 V1 V4 38.38(7) . 2_566 ?
O11 V1 O2 87.67(8) . 2_566 ?
O11 V1 O2 163.94(9) . . ?
O11 V1 O9 95.04(8) . . ?
O11 V1 O14 107.78(10) . . ?
O11 V1 O15 99.73(9) . . ?
O14 V1 V3 138.01(7) . 2_566 ?
O14 V1 V4 145.88(7) . 2_566 ?
O14 V1 O2 163.47(9) . 2_566 ?
O14 V1 O2 87.54(8) . . ?
O14 V1 O9 93.64(9) . . ?
O14 V1 O15 100.53(9) . . ?
O15 V1 V3 37.52(6) . 2_566 ?
O15 V1 V4 92.17(6) . 2_566 ?
O15 V1 O2 82.05(8) . 2_566 ?
O15 V1 O2 81.62(8) . . ?
O15 V1 O9 155.26(8) . . ?
O2 V2 Sr1 129.01(5) . 1_455 ?
O8 V2 Sr1 50.03(7) . 1_455 ?
O8 V2 O2 167.54(9) . . ?
O8 V2 O9 93.47(9) . 2_566 ?
O8 V2 O10 98.24(9) . . ?
O8 V2 O15 99.86(9) . . ?
O8 V2 O16 107.67(10) . . ?
O9 V2 Sr1 91.13(5) 2_566 1_455 ?
O9 V2 O2 74.08(7) 2_566 . ?
O10 V2 Sr1 48.31(6) . 1_455 ?
O10 V2 O2 81.41(8) . . ?
O10 V2 O9 84.87(8) . 2_566 ?
O10 V2 O15 152.61(8) . . ?
O15 V2 Sr1 146.15(6) . 1_455 ?
O15 V2 O2 76.51(7) . . ?
O15 V2 O9 73.69(7) . 2_566 ?
O16 V2 Sr1 107.88(7) . 1_455 ?
O16 V2 O2 84.63(8) . . ?
O16 V2 O9 157.64(8) . 2_566 ?
O16 V2 O10 98.85(9) . . ?
O16 V2 O15 95.04(9) . . ?
O2 V3 V1 42.57(5) . 2_566 ?
O5 V3 V1 131.38(8) . 2_566 ?
O5 V3 O2 168.91(9) . . ?
O5 V3 O7 106.04(10) . . ?
O5 V3 O9 97.02(9) . . ?
O5 V3 O12 104.34(10) . . ?
O5 V3 O15 97.24(9) . 2_566 ?
O7 V3 V1 78.35(6) . 2_566 ?
O7 V3 O2 82.68(8) . . ?
O7 V3 O9 155.10(8) . . ?
O7 V3 O12 96.84(9) . . ?
O7 V3 O15 93.49(9) . 2_566 ?
O9 V3 V1 79.40(5) . 2_566 ?
O9 V3 O2 73.37(7) . . ?
O12 V3 V1 123.50(6) . 2_566 ?
O12 V3 O2 80.94(8) . . ?
O12 V3 O9 86.20(8) . . ?
O12 V3 O15 152.38(8) . 2_566 ?
O15 V3 V1 34.75(5) 2_566 2_566 ?
O15 V3 O2 75.05(7) 2_566 . ?
O15 V3 O9 74.09(7) 2_566 . ?
O7 V4 O2 76.83(7) . . ?
O7 V4 O11 80.92(8) . 2_566 ?
O10 V4 O2 77.70(7) . . ?
O10 V4 O7 153.56(8) . . ?
O10 V4 O11 85.01(8) . 2_566 ?
O11 V4 O2 73.09(7) 2_566 . ?
O13 V4 O2 81.80(8) . . ?
O13 V4 O7 89.58(9) . . ?
O13 V4 O10 93.74(9) . . ?
O13 V4 O11 154.55(8) . 2_566 ?
O17 V4 O2 172.94(10) . . ?
O17 V4 O7 101.23(9) . . ?
O17 V4 O10 103.19(10) . . ?
O17 V4 O11 99.95(10) . 2_566 ?
O17 V4 O13 105.05(10) . . ?
O12 V5 O2 79.46(8) . . ?
O12 V5 O13 93.76(9) . . ?
O12 V5 O14 87.29(8) . . ?
O12 V5 O16 154.46(9) . . ?
O13 V5 O2 80.88(8) . . ?
O13 V5 O14 153.57(8) . . ?
O13 V5 O16 87.44(9) . . ?
O14 V5 O2 73.35(7) . . ?
O16 V5 O2 75.54(7) . . ?
O16 V5 O14 80.67(8) . . ?
O18 V5 O2 173.39(10) . . ?
O18 V5 O12 103.73(10) . . ?
O18 V5 O13 104.50(11) . . ?
O18 V5 O14 100.86(10) . . ?
O18 V5 O16 100.64(10) . . ?
C6 O1 Sr1 177.7(2) . . ?
V1 O2 V1 103.37(8) . 2_566 ?
V1 O2 V2 90.39(7) . . ?
V1 O2 V2 99.76(7) 2_566 . ?
V1 O2 V3 90.33(7) 2_566 . ?
V1 O2 V3 98.43(7) . . ?
V1 O2 V4 87.88(7) 2_566 . ?
V1 O2 V4 168.35(9) . . ?
V1 O2 V5 87.36(7) . . ?
V1 O2 V5 168.08(9) 2_566 . ?
V2 O2 V3 164.74(9) . . ?
V2 O2 V4 84.66(6) . . ?
V2 O2 V5 85.15(6) . . ?
V3 O2 V4 84.31(6) . . ?
V3 O2 V5 82.87(6) . . ?
V4 O2 V5 81.74(6) . . ?
C4 O3 Sr1 128.2(2) . 2_565 ?
C2 O4 Sr1 116.56(19) . 2_666 ?
V3 O5 Sr1 145.88(11) . . ?
C7_a O6 Sr1 120.1(3) . 2 ?
C13_b O6 Sr1 124.6(8) . 2 ?
V3 O7 V4 115.07(10) . . ?
Sr1 O8 Sr1 105.46(7) 2_566 1_455 ?
V2 O8 Sr1 146.96(11) . 2_566 ?
V2 O8 Sr1 101.95(9) . 1_455 ?
V1 O9 V2 104.93(8) . 2_566 ?
V1 O9 V3 107.00(8) . . ?
V3 O9 V2 98.10(8) . 2_566 ?
V2 O10 Sr1 99.72(8) . 1_455 ?
V2 O10 V4 113.28(10) . . ?
V4 O10 Sr1 146.44(10) . 1_455 ?
V1 O11 V4 111.37(10) . 2_566 ?
V5 O12 V3 114.85(10) . . ?
V4 O13 V5 115.54(10) . . ?
V1 O14 V5 111.75(10) . . ?
V1 O15 V2 106.18(9) . . ?
V1 O15 V3 107.73(9) . 2_566 ?
V2 O15 V3 108.07(9) . 2_566 ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N3 C1 H1A 109.5 . . ?
N3 C1 H1B 109.5 . . ?
N3 C1 H1C 109.5 . . ?
V2 O16 V5 113.80(10) . . ?
Sr1 C2 H2 75.6 2_666 . ?
O4 C2 Sr1 44.51(14) . 2_666 ?
O4 C2 H2 118.4 . . ?
O4 C2 N3 123.3(3) . . ?
N3 C2 Sr1 161.8(2) . 2_666 ?
N3 C2 H2 118.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 H3C 109.5 . . ?
O3 C4 H4 117.6 . . ?
O3 C4 N1 124.7(3) . . ?
N1 C4 H4 117.6 . . ?
C4 N1 C9 120.2(3) . . ?
C4 N1 C10 119.0(3) . . ?
C10 N1 C9 120.3(3) . . ?
C6 N2 C3 120.7(3) . . ?
C6 N2 C8 119.5(3) . . ?
C8 N2 C3 119.5(3) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
O1 C6 N2 123.9(3) . . ?
O1 C6 H6 118.0 . . ?
N2 C6 H6 118.0 . . ?
Sr1 C7_a H7_a 97.1 2 . ?
O6 C7_a Sr1 42.3(2) . 2 ?
O6 C7_a H7_a 119.8 . . ?
O6 C7_a N4 120.4(5) . . ?
N4 C7_a Sr1 128.0(4) . 2 ?
N4 C7_a H7_a 119.8 . . ?
C1 N3 C5 119.8(3) . . ?
C2 N3 C1 120.1(3) . . ?
C2 N3 C5 120.1(3) . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7_a N4 C11_a 114.7(5) . . ?
C12_a N4 C7_a 132.4(6) . . ?
C12_a N4 C11_a 112.4(6) . . ?
C13_b N4 C14_b 120.2(7) . . ?
C13_b N4 C15_b 137.7(8) . . ?
C15_b N4 C14_b 102.1(8) . . ?
N4 C11_a H11A_a 109.5 . . ?
N4 C11_a H11B_a 109.5 . . ?
N4 C11_a H11C_a 109.5 . . ?
H11A_a C11_a H11B_a 109.5 . . ?
H11A_a C11_a H11C_a 109.5 . . ?
H11B_a C11_a H11C_a 109.5 . . ?
N4 C12_a H12A_a 109.5 . . ?
N4 C12_a H12B_a 109.5 . . ?
N4 C12_a H12C_a 109.5 . . ?
H12A_a C12_a H12B_a 109.5 . . ?
H12A_a C12_a H12C_a 109.5 . . ?
H12B_a C12_a H12C_a 109.5 . . ?
Sr1 C13_b H13_b 102.6 2 . ?
O6 C13_b Sr1 38.9(6) . 2 ?
O6 C13_b N4 120.1(9) . . ?
O6 C13_b H13_b 119.9 . . ?
N4 C13_b Sr1 124.1(8) . 2 ?
N4 C13_b H13_b 119.9 . . ?
N4 C14_b H14A_b 109.5 . . ?
N4 C14_b H14B_b 109.5 . . ?
N4 C14_b H14C_b 109.5 . . ?
H14A_b C14_b H14B_b 109.5 . . ?
H14A_b C14_b H14C_b 109.5 . . ?
H14B_b C14_b H14C_b 109.5 . . ?
N4 C15_b H15A_b 109.5 . . ?
N4 C15_b H15B_b 109.5 . . ?
N4 C15_b H15C_b 109.5 . . ?
H15A_b C15_b H15B_b 109.5 . . ?
H15A_b C15_b H15C_b 109.5 . . ?
H15B_b C15_b H15C_b 109.5 . . ?

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
Sr1 V2 O8 Sr1 -145.6(2) 1_455 . . 2_566 ?
Sr1 V2 O10 V4 -173.75(15) 1_455 . . . ?
Sr1 V2 O16 V5 120.85(8) 1_455 . . . ?
Sr1 O3 C4 N1 171.7(2) 2_565 . . . ?
Sr1 O4 C2 N3 162.4(2) 2_666 . . . ?
Sr1 O6 C7_a N4 114.6(4) 2 . . . ?
Sr1 O6 C13_b N4 -108.3(11) 2 . . . ?
Sr1 C2 N3 C1 43.4(8) 2_666 . . . ?
Sr1 C2 N3 C5 -137.9(6) 2_666 . . . ?
Sr1 C7_a N4 C11_a 53.1(6) 2 . . . ?
Sr1 C7_a N4 C12_a -118.6(7) 2 . . . ?
Sr1 C7_a N4 C13_b 53.7(9) 2 . . . ?
Sr1 C7_a N4 C14_b -124.3(7) 2 . . . ?
Sr1 C7_a N4 C15_b -130(5) 2 . . . ?
V1 V3 O5 Sr1 38.3(2) 2_566 . . . ?
V1 V3 O7 V4 -52.43(9) 2_566 . . . ?
V1 V3 O12 V5 11.61(14) 2_566 . . . ?
V3 V1 O11 V4 -46.70(8) 2_566 . . 2_566 ?
V3 V1 O14 V5 83.61(12) 2_566 . . . ?
V3 V1 O15 V2 115.58(12) 2_566 . . . ?
V4 V1 O14 V5 -168.36(4) 2_566 . . . ?
V4 V1 O15 V2 145.18(7) 2_566 . . . ?
V4 V1 O15 V3 29.59(8) 2_566 . . 2_566 ?
O2 V1 O11 V4 0.41(9) 2_566 . . 2_566 ?
O2 V1 O11 V4 12.4(4) . . . 2_566 ?
O2 V1 O14 V5 -16.0(4) 2_566 . . . ?
O2 V1 O14 V5 0.58(10) . . . . ?
O2 V1 O15 V2 19.25(8) . . . . ?
O2 V1 O15 V2 96.81(9) 2_566 . . . ?
O2 V1 O15 V3 -18.78(8) 2_566 . . 2_566 ?
O2 V1 O15 V3 -96.33(9) . . . 2_566 ?
O2 V2 O8 Sr1 -54.9(5) . . . 2_566 ?
O2 V2 O8 Sr1 90.7(4) . . . 1_455 ?
O2 V2 O10 Sr1 -170.75(8) . . . 1_455 ?
O2 V2 O10 V4 15.50(10) . . . . ?
O2 V2 O16 V5 -8.49(10) . . . . ?
O2 V3 O5 Sr1 -14.3(6) . . . . ?
O2 V3 O7 V4 -9.45(10) . . . . ?
O2 V3 O12 V5 12.50(10) . . . . ?
O2 V4 O10 Sr1 176.40(19) . . . 1_455 ?
O2 V4 O10 V2 -14.79(9) . . . . ?
O2 V4 O13 V5 -2.03(10) . . . . ?
O2 V5 O12 V3 -12.14(10) . . . . ?
O2 V5 O13 V4 2.02(10) . . . . ?
O3 C4 N1 C9 -6.0(5) . . . . ?
O3 C4 N1 C10 -178.2(3) . . . . ?
O4 C2 N3 C1 0.6(5) . . . . ?
O4 C2 N3 C5 179.4(3) . . . . ?
O5 V3 O7 V4 177.55(11) . . . . ?
O5 V3 O12 V5 -177.46(11) . . . . ?
O6 C7_a N4 C11_a 2.1(8) . . . . ?
O6 C7_a N4 C12_a -169.5(7) . . . . ?
O6 C7_a N4 C13_b 2.8(9) . . . . ?
O6 C7_a N4 C14_b -175.3(8) . . . . ?
O6 C7_a N4 C15_b 179(5) . . . . ?
O7 V3 O5 Sr1 126.76(19) . . . . ?
O7 V3 O12 V5 -68.93(12) . . . . ?
O7 V4 O10 Sr1 160.56(15) . . . 1_455 ?
O7 V4 O10 V2 -30.6(3) . . . . ?
O7 V4 O13 V5 74.73(11) . . . . ?
O8 V2 O10 Sr1 -3.34(10) . . . 1_455 ?
O8 V2 O10 V4 -177.09(11) . . . . ?
O8 V2 O16 V5 173.57(10) . . . . ?
O9 V1 O11 V4 78.97(10) . . . 2_566 ?
O9 V1 O14 V5 -78.05(10) . . . . ?
O9 V1 O15 V2 57.2(2) . . . . ?
O9 V1 O15 V3 -58.3(2) . . . 2_566 ?
O9 V2 O8 Sr1 88.57(8) 2_566 . . 1_455 ?
O9 V2 O8 Sr1 -57.0(2) 2_566 . . 2_566 ?
O9 V2 O10 Sr1 -96.11(7) 2_566 . . 1_455 ?
O9 V2 O10 V4 90.14(10) 2_566 . . . ?
O9 V2 O16 V5 -26.2(3) 2_566 . . . ?
O9 V3 O5 Sr1 -43.8(2) . . . . ?
O9 V3 O7 V4 -25.3(3) . . . . ?
O9 V3 O12 V5 86.25(11) . . . . ?
O10 V2 O8 Sr1 -142.35(19) . . . 2_566 ?
O10 V2 O8 Sr1 3.25(10) . . . 1_455 ?
O10 V2 O16 V5 71.93(11) . . . . ?
O10 V4 O13 V5 -79.02(12) . . . . ?
O11 V1 O14 V5 -174.53(9) . . . . ?
O11 V1 O15 V2 -176.96(9) . . . . ?
O11 V1 O15 V3 67.46(10) . . . 2_566 ?
O11 V4 O10 Sr1 102.66(18) 2_566 . . 1_455 ?
O11 V4 O10 V2 -88.54(11) 2_566 . . . ?
O11 V4 O13 V5 7.2(3) 2_566 . . . ?
O12 V3 O5 Sr1 -131.62(19) . . . . ?
O12 V3 O7 V4 70.45(12) . . . . ?
O12 V5 O13 V4 -76.67(12) . . . . ?
O13 V4 O10 Sr1 -102.84(18) . . . 1_455 ?
O13 V4 O10 V2 65.97(11) . . . . ?
O13 V5 O12 V3 67.85(12) . . . . ?
O14 V1 O11 V4 174.43(9) . . . 2_566 ?
O14 V1 O15 V2 -66.65(11) . . . . ?
O14 V1 O15 V3 177.77(9) . . . 2_566 ?
O14 V5 O12 V3 -85.70(11) . . . . ?
O14 V5 O13 V4 14.8(3) . . . . ?
O15 V1 O11 V4 -81.11(10) . . . 2_566 ?
O15 V1 O14 V5 81.58(11) . . . . ?
O15 V2 O8 Sr1 162.61(7) . . . 1_455 ?
O15 V2 O8 Sr1 17.0(2) . . . 2_566 ?
O15 V2 O10 Sr1 -134.29(15) . . . 1_455 ?
O15 V2 O10 V4 52.0(2) . . . . ?
O15 V2 O16 V5 -84.40(11) . . . . ?
O15 V3 O5 Sr1 31.0(2) 2_566 . . . ?
O15 V3 O7 V4 -83.88(11) 2_566 . . . ?
O15 V3 O12 V5 42.2(2) 2_566 . . . ?
O16 V2 O8 Sr1 -98.83(9) . . . 1_455 ?
O16 V2 O8 Sr1 115.6(2) . . . 2_566 ?
O16 V2 O10 Sr1 106.11(8) . . . 1_455 ?
O16 V2 O10 V4 -67.64(12) . . . . ?
O16 V5 O12 V3 -24.1(3) . . . . ?
O16 V5 O13 V4 77.78(11) . . . . ?
O17 V4 O10 Sr1 3.6(2) . . . 1_455 ?
O17 V4 O10 V2 172.39(11) . . . . ?
O17 V4 O13 V5 176.24(11) . . . . ?
C3 N2 C6 O1 177.4(3) . . . . ?
O18 V5 O12 V3 173.78(12) . . . . ?
O18 V5 O13 V4 178.11(12) . . . . ?
C7_a O6 C13_b Sr1 111.3(5) . . . 2 ?
C7_a O6 C13_b N4 2.9(9) . . . . ?
C7_a N4 C13_b Sr1 -48.7(6) . . . 2 ?
C7_a N4 C13_b O6 -2.7(9) . . . . ?
C8 N2 C6 O1 2.8(5) . . . . ?
C11_a N4 C13_b Sr1 130.6(10) . . . 2 ?
C11_a N4 C13_b O6 176.6(17) . . . . ?
C13_b O6 C7_a Sr1 -117.5(9) . . . 2 ?
C13_b O6 C7_a N4 -2.9(9) . . . . ?
C14_b N4 C13_b Sr1 -46.7(12) . . . 2 ?
C14_b N4 C13_b O6 -0.7(18) . . . . ?
C15_b N4 C13_b Sr1 132.4(14) . . . 2 ?
C15_b N4 C13_b O6 178.4(14) . . . . ?

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

data_cc
_database_code_depnum_ccdc_archive 'CCDC 1027675'
_audit_update_record             
;
2014-10-05 deposited with the CCDC.
2015-01-15 downloaded from the CCDC.
;
_audit_creation_date             2014-04-15
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_shelxl_version_number           2014-1
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Sr), O28 V10, 4(C H4 N2 O), 5(C3 H7 N O)'
_chemical_formula_sum            'C19 H51 N13 O37 Sr2 V10'
_chemical_formula_weight         1738.36
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   10.8044(5)
_cell_length_b                   23.2995(14)
_cell_length_c                   22.2340(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.681(4)
_cell_angle_gamma                90
_cell_volume                     5500.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.644
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6307
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0725 before and 0.0471 after correction.
The Ratio of minimum to maximum transmission is 0.8461.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    2.099
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             3432
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38057
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.501
_diffrn_reflns_theta_min         6.235
_diffrn_ambient_temperature      150.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.091
_diffrn_detector_type            'Full frame scientific grade 1'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'normal-focus sealed tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.998
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                10292
_reflns_number_total             10852
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 4713 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.0033(16)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     741
_refine_ls_number_reflns         10852
_refine_ls_number_restraints     652
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0198
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0226P)²+4.3025P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0458
_refine_ls_wR_factor_ref         0.0467
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(C40) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C40) \\sim Ueq, Uanis(C27) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
4.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C23(H23), C8(H8), C3(H3), C5(H5)
4.b X=CH2 refined with riding coordinates:
 N1(H1a,H1b), N3(H3a,H3b), N4(H4d,H4e), N5(H5a,H5b), N7(H7d,H7e), N8(H8a,H8b),
 N6(H6d,H6e), N9(H9d,H9e)
4.c Idealised Me refined as rotating group:
 C18(H18a,H18b,H18c), C22(H22a,H22b,H22c), C27(H27a,H27b,H27c), C40(H40a,H40b,
 H40c), C2(H2a,H2b,H2c), C13(H13a,H13b,H13c), C7(H7a,H7b,H7c), C4(H4a,H4b,H4c),
 C6(H6a,H6b,H6c), C9(H9a,H9b,H9c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.30910(3) 0.18083(2) 0.37950(2) 0.01231(8) Uani 1 1 d . U . . .
Sr2 Sr 0.16508(3) 0.09383(2) 0.22528(2) 0.01221(8) Uani 1 1 d . U . . .
V3 V -0.02762(6) -0.10575(3) 0.22363(3) 0.00965(14) Uani 1 1 d . U . . .
V4 V 0.14027(6) -0.22951(3) 0.36936(3) 0.01135(14) Uani 1 1 d . U . . .
V5 V -0.00905(6) -0.11700(3) 0.37357(3) 0.00965(13) Uani 1 1 d . U . . .
V6 V 0.39324(6) 0.27991(3) 0.27527(3) 0.01059(14) Uani 1 1 d . U . . .
V7 V 0.07009(6) -0.00242(3) 0.32179(3) 0.01019(13) Uani 1 1 d . U . . .
V8 V -0.27692(6) -0.10818(3) 0.27264(3) 0.01178(14) Uani 1 1 d . U . . .
V9 V -0.18538(6) -0.01154(3) 0.36583(3) 0.01316(15) Uani 1 1 d . U . . .
V10 V 0.24072(6) -0.11393(3) 0.32608(3) 0.01062(14) Uani 1 1 d . U . . .
V11 V 0.65080(6) 0.28980(3) 0.23238(3) 0.01219(14) Uani 1 1 d . U . . .
V12 V -0.17808(6) 0.00640(3) 0.22797(3) 0.01205(14) Uani 1 1 d . U . . .
O1 O -0.1665(3) -0.16152(11) 0.33774(12) 0.0105(6) Uani 1 1 d . U . . .
O2 O 0.1304(2) -0.06142(11) 0.25970(12) 0.0105(6) Uani 1 1 d . U . . .
O3 O -0.1688(2) -0.15175(12) 0.22625(12) 0.0110(5) Uani 1 1 d . U . . .
O4 O -0.0863(2) -0.06461(12) 0.29653(12) 0.0111(6) Uani 1 1 d . U . . .
O5 O -0.2322(3) 0.03261(12) 0.29522(13) 0.0143(6) Uani 1 1 d . U . . .
O6 O -0.0161(3) 0.03368(11) 0.25147(13) 0.0127(6) Uani 1 1 d . U . . .
O7 O -0.0851(3) -0.07344(12) 0.41556(12) 0.0132(6) Uani 1 1 d . U . . .
O8 O 0.0494(3) -0.14892(12) 0.18167(12) 0.0137(6) Uani 1 1 d . U . . .
O9 O 0.2654(3) 0.24221(12) 0.26364(13) 0.0159(6) Uani 1 1 d . U . . .
O10 O 0.0584(3) -0.16983(12) 0.41894(12) 0.0126(6) Uani 1 1 d . U . . .
O11 O 0.4845(3) 0.25435(12) 0.22446(13) 0.0134(6) Uani 1 1 d . U . . .
O12 O 0.0505(2) -0.15784(11) 0.30076(12) 0.0095(5) Uani 1 1 d . U . . .
O13 O -0.3089(2) -0.05282(12) 0.21858(13) 0.0141(6) Uani 1 1 d . U . . .
O14 O 0.1320(3) -0.07056(11) 0.37140(12) 0.0100(5) Uani 1 1 d . U . . .
O17 O -0.3040(3) -0.06501(12) 0.33991(13) 0.0141(6) Uani 1 1 d . U . . .
O18 O 0.4805(2) 0.24327(11) 0.34487(12) 0.0118(6) Uani 1 1 d . U . . .
O19 O 0.2714(2) -0.17015(11) 0.37880(13) 0.0122(6) Uani 1 1 d . U . . .
O20 O 0.1970(3) -0.25526(12) 0.30213(13) 0.0132(6) Uani 1 1 d . U . . .
O21 O 0.1992(3) 0.03491(12) 0.33103(13) 0.0139(6) Uani 1 1 d . U . . .
O22 O 0.2694(3) -0.15691(12) 0.25850(13) 0.0128(6) Uani 1 1 d . U . . .
O23 O -0.4003(3) -0.14816(13) 0.26076(13) 0.0160(6) Uani 1 1 d . U . . .
O24 O 0.2022(3) -0.27251(13) 0.42283(14) 0.0179(7) Uani 1 1 d . U . . .
O25 O -0.0949(3) -0.05306(12) 0.17776(13) 0.0126(6) Uani 1 1 d . U . . .
O28 O 0.3641(3) -0.07407(13) 0.33901(13) 0.0152(6) Uani 1 1 d . U . . .
O30 O 0.7079(3) 0.25553(13) 0.18145(14) 0.0205(7) Uani 1 1 d . U . . .
O33 O -0.2415(3) 0.04888(13) 0.17481(13) 0.0183(6) Uani 1 1 d . U . . .
O34 O -0.2406(3) 0.02282(14) 0.41701(14) 0.0219(7) Uani 1 1 d . U . . .
O15 O -0.0186(3) 0.02416(11) 0.37276(12) 0.0123(6) Uani 1 1 d . U . . .
O16 O 0.2501(3) -0.00186(13) 0.18821(13) 0.0154(6) Uani 1 1 d . U . . .
O1A O 0.3699(3) 0.12171(12) 0.29229(13) 0.0145(6) Uani 1 1 d . U . . .
O1B O 0.1011(3) 0.15761(12) 0.30496(13) 0.0154(6) Uani 1 1 d . U . . .
O1C O 0.2874(3) 0.12404(13) 0.14411(13) 0.0214(7) Uani 1 1 d . U . . .
O1D O 0.1597(3) 0.14168(14) 0.44704(15) 0.0239(7) Uani 1 1 d . U . . .
C10 C -0.0038(4) 0.18377(17) 0.3008(2) 0.0147(8) Uani 1 1 d . U . . .
C11 C 0.4722(4) 0.09427(17) 0.2938(2) 0.0148(9) Uani 1 1 d . U . . .
C16 C 0.1606(5) 0.0912(2) 0.4641(2) 0.0222(10) Uani 1 1 d . U . . .
H16 H 0.2068 0.0646 0.4446 0.027 Uiso 1 1 calc R . . . .
C17 C 0.3599(4) -0.01737(18) 0.18164(18) 0.0153(8) Uani 1 1 d . U . . .
N1 N 0.4030(4) -0.06994(17) 0.19578(18) 0.0212(8) Uani 1 1 d . U . . .
H1A H 0.3553 -0.0952 0.2101 0.025 Uiso 1 1 calc R . . . .
H1B H 0.4792 -0.0795 0.1908 0.025 Uiso 1 1 calc R . . . .
N3 N 0.4780(3) 0.03810(14) 0.30714(17) 0.0184(8) Uani 1 1 d . U . . .
H3A H 0.4110 0.0202 0.3149 0.022 Uiso 1 1 calc R . . . .
H3B H 0.5488 0.0192 0.3082 0.022 Uiso 1 1 calc R . . . .
N4 N -0.1037(3) 0.15757(16) 0.3144(2) 0.0253(9) Uani 1 1 d . U . . .
H4D H -0.0984 0.1216 0.3265 0.030 Uiso 1 1 calc R . . . .
H4E H -0.1755 0.1762 0.3113 0.030 Uiso 1 1 calc R . . . .
N5 N 0.5725(4) 0.12021(17) 0.2804(2) 0.0286(10) Uani 1 1 d . U . . .
H5A H 0.5689 0.1568 0.2704 0.034 Uiso 1 1 calc R . . . .
H5B H 0.6429 0.1009 0.2816 0.034 Uiso 1 1 calc R . . . .
N7 N 0.4350(4) 0.01886(17) 0.15781(18) 0.0239(9) Uani 1 1 d . U . . .
H7D H 0.4084 0.0536 0.1466 0.029 Uiso 1 1 calc R . . . .
H7E H 0.5107 0.0078 0.1534 0.029 Uiso 1 1 calc R . . . .
N8 N -0.0147(3) 0.23846(15) 0.28216(17) 0.0180(8) Uani 1 1 d . U . . .
H8A H 0.0506 0.2565 0.2727 0.022 Uiso 1 1 calc R . . . .
H8B H -0.0873 0.2564 0.2793 0.022 Uiso 1 1 calc R . . . .
N12 N 0.1030(5) 0.0707(2) 0.50720(19) 0.0379(12) Uani 1 1 d . U . . .
N15 N 0.3456(4) 0.19008(17) 0.07979(17) 0.0229(8) Uani 1 1 d . U . . .
C18 C 0.3893(5) 0.2487(2) 0.0702(2) 0.0321(11) Uani 1 1 d . U . . .
H18A H 0.4733 0.2470 0.0596 0.048 Uiso 1 1 calc GR . . . .
H18B H 0.3930 0.2711 0.1078 0.048 Uiso 1 1 calc GR . . . .
H18C H 0.3306 0.2670 0.0368 0.048 Uiso 1 1 calc GR . . . .
C22 C 0.3295(5) 0.1513(2) 0.0275(2) 0.0328(11) Uani 1 1 d . U . . .
H22A H 0.2619 0.1656 -0.0046 0.049 Uiso 1 1 calc GR . . . .
H22B H 0.3077 0.1130 0.0402 0.049 Uiso 1 1 calc GR . . . .
H22C H 0.4082 0.1494 0.0116 0.049 Uiso 1 1 calc GR . . . .
C23 C 0.3227(4) 0.1733(2) 0.1332(2) 0.0222(10) Uani 1 1 d . U . . .
H23 H 0.3339 0.2005 0.1656 0.027 Uiso 1 1 calc R . . . .
C27 C 0.1032(7) 0.0098(3) 0.5208(3) 0.0509(15) Uani 1 1 d . U . . .
H27A H 0.1534 -0.0107 0.4952 0.076 Uiso 1 1 calc GR . . . .
H27B H 0.0166 -0.0048 0.5124 0.076 Uiso 1 1 calc GR . . . .
H27C H 0.1398 0.0036 0.5641 0.076 Uiso 1 1 calc GR . . . .
C40 C 0.0190(9) 0.1098(4) 0.5339(4) 0.080(2) Uani 1 1 d . U . . .
H40A H 0.0526 0.1489 0.5354 0.120 Uiso 1 1 calc GR . . . .
H40B H 0.0143 0.0970 0.5754 0.120 Uiso 1 1 calc GR . . . .
H40C H -0.0655 0.1092 0.5085 0.120 Uiso 1 1 calc GR . . . .
O1E O -0.0009(3) 0.14011(15) 0.15249(15) 0.0320(8) Uani 1 1 d . U . . .
N2 N -0.1817(4) 0.14832(17) 0.08403(17) 0.0247(9) Uani 1 1 d . U . . .
C8 C -0.1146(4) 0.15211(19) 0.1392(2) 0.0255(10) Uani 1 1 d . U . . .
H8 H -0.1554 0.1648 0.1712 0.031 Uiso 1 1 calc R . . . .
O1F O 0.2012(3) 0.27611(13) 0.40052(13) 0.0160(6) Uani 1 1 d . U . . .
O1G O 0.4442(3) 0.10109(14) 0.43119(15) 0.0301(8) Uani 1 1 d . U . . .
O1H O 0.4223(3) 0.22414(15) 0.47685(14) 0.0321(8) Uani 1 1 d . U . . .
N6 N 0.0183(4) 0.25375(17) 0.43160(17) 0.0216(8) Uani 1 1 d . U . . .
H6D H 0.0429 0.2179 0.4384 0.026 Uiso 1 1 calc R . . . .
H6E H -0.0557 0.2647 0.4385 0.026 Uiso 1 1 calc R . . . .
C1 C 0.0940(4) 0.29166(19) 0.41062(18) 0.0157(9) Uani 1 1 d . U . . .
C2 C -0.1317(6) 0.1275(2) 0.0323(2) 0.0392(12) Uani 1 1 d . U . . .
H2A H -0.0408 0.1213 0.0445 0.059 Uiso 1 1 calc GR . . . .
H2B H -0.1475 0.1558 -0.0008 0.059 Uiso 1 1 calc GR . . . .
H2C H -0.1728 0.0912 0.0181 0.059 Uiso 1 1 calc GR . . . .
C13 C -0.3176(5) 0.1590(3) 0.0737(3) 0.0499(17) Uani 1 1 d . U . . .
H13A H -0.3629 0.1241 0.0579 0.075 Uiso 1 1 calc GR . . . .
H13B H -0.3388 0.1901 0.0438 0.075 Uiso 1 1 calc GR . . . .
H13C H -0.3422 0.1701 0.1124 0.075 Uiso 1 1 calc GR . . . .
N9 N 0.0553(4) 0.34615(16) 0.40387(17) 0.0197(8) Uani 1 1 d . U . . .
H9D H 0.1044 0.3724 0.3921 0.024 Uiso 1 1 calc R . . . .
H9E H -0.0193 0.3558 0.4111 0.024 Uiso 1 1 calc R . . . .
N10 N 0.5725(4) 0.0491(2) 0.50281(18) 0.0351(10) Uani 1 1 d . U . . .
C3 C 0.5390(5) 0.0962(2) 0.4705(2) 0.0304(11) Uani 1 1 d . U . . .
H3 H 0.5928 0.1287 0.4785 0.037 Uiso 1 1 calc R . . . .
N11 N 0.4846(4) 0.20967(19) 0.57684(18) 0.0342(10) Uani 1 1 d . U . . .
C5 C 0.4939(5) 0.2321(2) 0.5243(2) 0.0301(11) Uani 1 1 d . U . . .
H5 H 0.5633 0.2569 0.5233 0.036 Uiso 1 1 calc R . . . .
C7 C 0.3764(7) 0.1739(3) 0.5821(3) 0.0618(19) Uani 1 1 d . U . . .
H7A H 0.3216 0.1703 0.5419 0.093 Uiso 1 1 calc GR . . . .
H7B H 0.3292 0.1916 0.6109 0.093 Uiso 1 1 calc GR . . . .
H7C H 0.4055 0.1358 0.5971 0.093 Uiso 1 1 calc GR . . . .
C4 C 0.5041(7) -0.0038(3) 0.4876(4) 0.0628(19) Uani 1 1 d . U . . .
H4A H 0.4680 -0.0165 0.5227 0.094 Uiso 1 1 calc GR . . . .
H4B H 0.5616 -0.0333 0.4775 0.094 Uiso 1 1 calc GR . . . .
H4C H 0.4362 0.0025 0.4524 0.094 Uiso 1 1 calc GR . . . .
C6 C 0.6851(6) 0.0471(4) 0.5501(3) 0.0601(19) Uani 1 1 d . U . . .
H6A H 0.7426 0.0177 0.5396 0.090 Uiso 1 1 calc GR . . . .
H6B H 0.6618 0.0375 0.5895 0.090 Uiso 1 1 calc GR . . . .
H6C H 0.7269 0.0846 0.5532 0.090 Uiso 1 1 calc GR . . . .
C9 C 0.5798(8) 0.2181(4) 0.6325(3) 0.072(2) Uani 1 1 d . U . . .
H9A H 0.6214 0.1814 0.6449 0.108 Uiso 1 1 calc GR . . . .
H9B H 0.5391 0.2324 0.6654 0.108 Uiso 1 1 calc GR . . . .
H9C H 0.6425 0.2460 0.6244 0.108 Uiso 1 1 calc GR . . . .


_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 Sr2 4.0386(5) . ?
Sr1 V6 3.5081(8) . ?
Sr1 O9 2.907(3) . ?
Sr1 O18 2.582(3) . ?
Sr1 O1A 2.561(3) . ?
Sr1 O1B 2.590(3) . ?
Sr1 O1D 2.567(3) . ?
Sr1 C16 3.406(5) . ?
Sr1 O1F 2.590(3) . ?
Sr1 O1G 2.506(3) . ?
Sr1 O1H 2.494(3) . ?
Sr2 V7 3.3916(8) . ?
Sr2 O6 2.561(3) . ?
Sr2 O21 2.688(3) . ?
Sr2 O16 2.603(3) . ?
Sr2 O1A 2.513(3) . ?
Sr2 O1B 2.506(3) . ?
Sr2 O1C 2.527(3) . ?
Sr2 C10 3.417(4) . ?
Sr2 C11 3.385(4) . ?
Sr2 O1E 2.434(3) . ?
V3 V6 3.0840(9) 3_445 ?
V3 V11 3.0883(9) 3_445 ?
V3 O2 2.029(3) . ?
V3 O3 1.874(3) . ?
V3 O4 2.081(3) . ?
V3 O8 1.692(3) . ?
V3 O12 2.143(3) . ?
V3 O25 1.673(3) . ?
V4 V6 3.0787(9) 3_445 ?
V4 V11 3.1017(10) 3_445 ?
V4 O10 2.072(3) . ?
V4 O12 2.347(3) . ?
V4 O18 1.825(3) 3_445 ?
V4 O19 1.964(3) . ?
V4 O20 1.819(3) . ?
V4 O24 1.603(3) . ?
V5 O1 2.025(3) . ?
V5 O4 2.143(3) . ?
V5 O7 1.691(3) . ?
V5 O10 1.671(3) . ?
V5 O12 2.080(3) . ?
V5 O14 1.877(3) . ?
V6 V3 3.0840(9) 3 ?
V6 V4 3.0787(9) 3 ?
V6 O1 2.131(3) 3 ?
V6 O3 1.975(3) 3 ?
V6 O9 1.617(3) . ?
V6 O11 1.737(3) . ?
V6 O12 2.226(3) 3 ?
V6 O18 1.863(3) . ?
V7 O2 2.134(3) . ?
V7 O4 2.218(3) . ?
V7 O6 1.865(3) . ?
V7 O14 1.978(3) . ?
V7 O21 1.625(3) . ?
V7 O15 1.729(3) . ?
V8 O1 2.103(3) . ?
V8 O3 1.977(3) . ?
V8 O4 2.269(3) . ?
V8 O13 1.753(3) . ?
V8 O17 1.870(3) . ?
V8 O23 1.608(3) . ?
V9 O4 2.379(3) . ?
V9 O5 1.867(3) . ?
V9 O7 2.008(3) . ?
V9 O17 1.804(3) . ?
V9 O34 1.595(3) . ?
V9 O15 1.965(3) . ?
V10 V11 3.0928(10) 3_445 ?
V10 O2 2.108(3) . ?
V10 O12 2.271(3) . ?
V10 O14 1.963(3) . ?
V10 O19 1.748(3) . ?
V10 O22 1.879(3) . ?
V10 O28 1.607(3) . ?
V11 V3 3.0883(9) 3 ?
V11 V4 3.1015(10) 3 ?
V11 O8 2.013(3) 3 ?
V11 O11 1.955(3) . ?
V11 O12 2.363(3) 3 ?
V11 O20 1.863(3) 3 ?
V11 O22 1.801(3) 3 ?
V11 O30 1.600(3) . ?
V12 O4 2.342(3) . ?
V12 O5 1.810(3) . ?
V12 O6 1.844(3) . ?
V12 O13 1.958(3) . ?
V12 O25 2.085(3) . ?
V12 O33 1.596(3) . ?
O1 V6 2.131(3) 3_445 ?
O3 V6 1.975(3) 3_445 ?
O8 V11 2.013(3) 3_445 ?
O12 V6 2.226(3) 3_445 ?
O12 V11 2.363(3) 3_445 ?
O18 V4 1.825(3) 3 ?
O20 V11 1.863(3) 3_445 ?
O22 V11 1.801(3) 3_445 ?
O16 C17 1.275(5) . ?
O1A C11 1.272(5) . ?
O1B C10 1.275(5) . ?
O1C C23 1.247(5) . ?
O1D C16 1.235(5) . ?
C10 N4 1.323(6) . ?
C10 N8 1.338(5) . ?
C11 N3 1.341(5) . ?
C11 N5 1.322(6) . ?
C16 N12 1.323(6) . ?
C17 N1 1.327(6) . ?
C17 N7 1.346(6) . ?
N12 C27 1.453(7) . ?
N12 C40 1.485(9) . ?
N15 C18 1.473(6) . ?
N15 C22 1.457(6) . ?
N15 C23 1.317(6) . ?
O1E C8 1.240(5) . ?
N2 C8 1.308(6) . ?
N2 C2 1.443(6) . ?
N2 C13 1.465(6) . ?
O1F C1 1.273(5) . ?
O1G C3 1.223(6) . ?
O1H C5 1.201(5) . ?
N6 C1 1.344(6) . ?
C1 N9 1.336(6) . ?
N10 C3 1.324(6) . ?
N10 C4 1.445(8) . ?
N10 C6 1.455(7) . ?
N11 C5 1.302(6) . ?
N11 C7 1.458(8) . ?
N11 C9 1.469(8) . ?

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
V6 Sr1 Sr2 82.859(14) . . ?
O9 Sr1 Sr2 61.37(6) . . ?
O9 Sr1 V6 27.18(5) . . ?
O9 Sr1 C16 140.85(10) . . ?
O18 Sr1 Sr2 102.38(6) . . ?
O18 Sr1 V6 31.16(6) . . ?
O18 Sr1 O9 57.74(8) . . ?
O18 Sr1 O1B 120.80(9) . . ?
O18 Sr1 C16 161.40(10) . . ?
O18 Sr1 O1F 86.71(9) . . ?
O1A Sr1 Sr2 36.85(6) . . ?
O1A Sr1 V6 73.72(7) . . ?
O1A Sr1 O9 67.43(9) . . ?
O1A Sr1 O18 77.22(9) . . ?
O1A Sr1 O1B 73.56(8) . . ?
O1A Sr1 O1D 121.93(10) . . ?
O1A Sr1 C16 107.56(10) . . ?
O1A Sr1 O1F 141.70(9) . . ?
O1B Sr1 Sr2 36.86(6) . . ?
O1B Sr1 V6 90.87(7) . . ?
O1B Sr1 O9 63.69(9) . . ?
O1B Sr1 C16 77.50(10) . . ?
O1D Sr1 Sr2 97.65(7) . . ?
O1D Sr1 V6 152.65(7) . . ?
O1D Sr1 O9 132.58(9) . . ?
O1D Sr1 O18 159.72(9) . . ?
O1D Sr1 O1B 74.63(10) . . ?
O1D Sr1 C16 17.66(11) . . ?
O1D Sr1 O1F 81.15(10) . . ?
C16 Sr1 Sr2 90.83(8) . . ?
C16 Sr1 V6 167.14(8) . . ?
O1F Sr1 Sr2 117.90(6) . . ?
O1F Sr1 V6 74.67(6) . . ?
O1F Sr1 O9 74.56(8) . . ?
O1F Sr1 O1B 85.88(9) . . ?
O1F Sr1 C16 98.73(11) . . ?
O1G Sr1 Sr2 96.73(8) . . ?
O1G Sr1 V6 126.20(8) . . ?
O1G Sr1 O9 139.12(9) . . ?
O1G Sr1 O18 99.53(10) . . ?
O1G Sr1 O1A 74.89(10) . . ?
O1G Sr1 O1B 120.07(10) . . ?
O1G Sr1 O1D 81.04(11) . . ?
O1G Sr1 C16 65.55(12) . . ?
O1G Sr1 O1F 142.75(10) . . ?
O1H Sr1 Sr2 171.86(8) . . ?
O1H Sr1 V6 99.30(8) . . ?
O1H Sr1 O9 122.89(10) . . ?
O1H Sr1 O18 76.54(10) . . ?
O1H Sr1 O1A 136.17(10) . . ?
O1H Sr1 O1B 150.20(10) . . ?
O1H Sr1 O1D 84.06(11) . . ?
O1H Sr1 C16 88.52(11) . . ?
O1H Sr1 O1F 70.21(10) . . ?
O1H Sr1 O1G 75.62(11) . . ?
V7 Sr2 Sr1 84.773(15) . . ?
V7 Sr2 C10 80.96(7) . . ?
O6 Sr2 Sr1 105.79(6) . . ?
O6 Sr2 V7 32.92(6) . . ?
O6 Sr2 O21 60.56(8) . . ?
O6 Sr2 O16 86.14(9) . . ?
O6 Sr2 C10 73.95(9) . . ?
O6 Sr2 C11 128.77(9) . . ?
O21 Sr2 Sr1 62.93(6) . . ?
O21 Sr2 V7 28.07(6) . . ?
O21 Sr2 C10 83.27(9) . . ?
O21 Sr2 C11 69.13(10) . . ?
O16 Sr2 Sr1 126.57(7) . . ?
O16 Sr2 V7 78.46(7) . . ?
O16 Sr2 O21 80.81(9) . . ?
O16 Sr2 C10 158.89(10) . . ?
O16 Sr2 C11 76.77(9) . . ?
O1A Sr2 Sr1 37.67(6) . . ?
O1A Sr2 V7 97.60(7) . . ?
O1A Sr2 O6 129.25(9) . . ?
O1A Sr2 O21 69.54(9) . . ?
O1A Sr2 O16 94.91(9) . . ?
O1A Sr2 O1C 80.32(9) . . ?
O1A Sr2 C10 92.40(9) . . ?
O1A Sr2 C11 18.28(9) . . ?
O1B Sr2 Sr1 38.32(6) . . ?
O1B Sr2 V7 77.84(7) . . ?
O1B Sr2 O6 80.85(9) . . ?
O1B Sr2 O21 72.28(9) . . ?
O1B Sr2 O16 153.09(9) . . ?
O1B Sr2 O1A 75.84(9) . . ?
O1B Sr2 O1C 126.10(10) . . ?
O1B Sr2 C10 17.54(9) . . ?
O1B Sr2 C11 93.20(9) . . ?
O1C Sr2 Sr1 107.24(7) . . ?
O1C Sr2 V7 153.62(7) . . ?
O1C Sr2 O6 146.94(9) . . ?
O1C Sr2 O21 139.62(9) . . ?
O1C Sr2 O16 75.55(10) . . ?
O1C Sr2 C10 125.29(10) . . ?
O1C Sr2 C11 73.84(10) . . ?
C10 Sr2 Sr1 55.38(7) . . ?
C11 Sr2 Sr1 54.90(7) . . ?
C11 Sr2 V7 95.95(8) . . ?
C11 Sr2 C10 110.20(10) . . ?
O1E Sr2 Sr1 117.56(9) . . ?
O1E Sr2 V7 116.21(8) . . ?
O1E Sr2 O6 83.89(10) . . ?
O1E Sr2 O21 140.59(10) . . ?
O1E Sr2 O16 115.39(11) . . ?
O1E Sr2 O1A 137.65(11) . . ?
O1E Sr2 O1B 86.64(11) . . ?
O1E Sr2 O1C 79.64(11) . . ?
O1E Sr2 C10 70.12(11) . . ?
O1E Sr2 C11 146.94(11) . . ?
V6 V3 V11 60.57(2) 3_445 3_445 ?
O2 V3 V6 124.31(8) . 3_445 ?
O2 V3 V11 84.65(8) . 3_445 ?
O2 V3 O4 79.23(11) . . ?
O2 V3 O12 78.12(11) . . ?
O3 V3 V6 37.89(8) . 3_445 ?
O3 V3 V11 92.83(9) . 3_445 ?
O3 V3 O2 155.35(11) . . ?
O3 V3 O4 82.64(11) . . ?
O3 V3 O12 81.56(11) . . ?
O4 V3 V6 87.84(8) . 3_445 ?
O4 V3 V11 126.22(8) . 3_445 ?
O4 V3 O12 76.66(10) . . ?
O8 V3 V6 83.71(10) . 3_445 ?
O8 V3 V11 36.98(9) . 3_445 ?
O8 V3 O2 93.26(13) . . ?
O8 V3 O3 99.41(13) . . ?
O8 V3 O4 162.85(12) . . ?
O8 V3 O12 86.76(12) . . ?
O12 V3 V6 46.20(7) . 3_445 ?
O12 V3 V11 49.79(7) . 3_445 ?
O25 V3 V6 137.85(10) . 3_445 ?
O25 V3 V11 144.29(11) . 3_445 ?
O25 V3 O2 96.09(12) . . ?
O25 V3 O3 100.05(13) . . ?
O25 V3 O4 88.63(13) . . ?
O25 V3 O8 107.61(14) . . ?
O25 V3 O12 164.92(13) . . ?
V6 V4 V11 60.49(2) 3_445 3_445 ?
O10 V4 V6 84.94(8) . 3_445 ?
O10 V4 V11 121.47(8) . 3_445 ?
O10 V4 O12 72.69(10) . . ?
O12 V4 V6 46.04(7) . 3_445 ?
O12 V4 V11 49.04(7) . 3_445 ?
O18 V4 V6 33.81(8) 3_445 3_445 ?
O18 V4 V11 87.85(9) 3_445 3_445 ?
O18 V4 O10 85.31(12) 3_445 . ?
O18 V4 O12 78.42(11) 3_445 . ?
O18 V4 O19 154.26(12) 3_445 . ?
O19 V4 V6 122.69(8) . 3_445 ?
O19 V4 V11 81.12(8) . 3_445 ?
O19 V4 O10 80.86(12) . . ?
O19 V4 O12 76.78(11) . . ?
O20 V4 V6 81.19(9) . 3_445 ?
O20 V4 V11 33.05(9) . 3_445 ?
O20 V4 O10 154.24(12) . . ?
O20 V4 O12 82.08(11) . . ?
O20 V4 O18 94.85(13) . 3_445 ?
O20 V4 O19 88.50(12) . . ?
O24 V4 V6 137.63(12) . 3_445 ?
O24 V4 V11 137.10(12) . 3_445 ?
O24 V4 O10 100.70(14) . . ?
O24 V4 O12 172.80(14) . . ?
O24 V4 O18 104.24(14) . 3_445 ?
O24 V4 O19 99.61(14) . . ?
O24 V4 O20 104.19(15) . . ?
O1 V5 O4 78.63(11) . . ?
O1 V5 O12 79.51(11) . . ?
O7 V5 O1 93.78(13) . . ?
O7 V5 O4 86.69(12) . . ?
O7 V5 O12 162.96(12) . . ?
O7 V5 O14 98.51(13) . . ?
O10 V5 O1 95.78(13) . . ?
O10 V5 O4 164.61(13) . . ?
O10 V5 O7 108.11(14) . . ?
O10 V5 O12 88.25(13) . . ?
O10 V5 O14 100.07(13) . . ?
O12 V5 O4 76.67(10) . . ?
O14 V5 O1 155.77(12) . . ?
O14 V5 O4 81.32(11) . . ?
O14 V5 O12 82.76(12) . . ?
V3 V6 Sr1 159.73(3) 3 . ?
V4 V6 Sr1 78.60(2) 3 . ?
V4 V6 V3 92.83(2) 3 3 ?
O1 V6 Sr1 81.02(7) 3 . ?
O1 V6 V3 80.08(8) 3 3 ?
O1 V6 V4 86.09(8) 3 3 ?
O1 V6 O12 74.09(10) 3 3 ?
O3 V6 Sr1 142.38(8) 3 . ?
O3 V6 V3 35.63(8) 3 3 ?
O3 V6 V4 126.51(8) 3 3 ?
O3 V6 O1 74.38(11) 3 3 ?
O3 V6 O12 77.29(10) 3 3 ?
O9 V6 Sr1 55.24(10) . . ?
O9 V6 V3 134.22(11) . 3 ?
O9 V6 V4 132.63(11) . 3 ?
O9 V6 O1 95.70(13) . 3 ?
O9 V6 O3 99.06(13) . 3 ?
O9 V6 O11 106.32(14) . . ?
O9 V6 O12 169.72(13) . 3 ?
O9 V6 O18 99.75(14) . . ?
O11 V6 Sr1 116.87(9) . . ?
O11 V6 V3 79.86(9) . 3 ?
O11 V6 V4 83.81(9) . 3 ?
O11 V6 O1 157.02(12) . 3 ?
O11 V6 O3 95.33(12) . 3 ?
O11 V6 O12 83.70(12) . 3 ?
O11 V6 O18 97.03(13) . . ?
O12 V6 Sr1 122.66(7) 3 . ?
O12 V6 V3 44.00(7) 3 3 ?
O12 V6 V4 49.36(7) 3 3 ?
O18 V6 Sr1 45.80(8) . . ?
O18 V6 V3 124.94(9) . 3 ?
O18 V6 V4 33.03(8) . 3 ?
O18 V6 O1 85.39(11) . 3 ?
O18 V6 O3 153.55(12) . 3 ?
O18 V6 O12 80.93(11) . 3 ?
O2 V7 Sr2 81.50(7) . . ?
O2 V7 O4 74.04(10) . . ?
O4 V7 Sr2 125.27(7) . . ?
O6 V7 Sr2 48.25(8) . . ?
O6 V7 O2 85.01(11) . . ?
O6 V7 O4 81.01(11) . . ?
O6 V7 O14 153.41(12) . . ?
O14 V7 Sr2 140.62(8) . . ?
O14 V7 O2 74.43(11) . . ?
O14 V7 O4 77.29(11) . . ?
O21 V7 Sr2 51.13(10) . . ?
O21 V7 O2 93.94(13) . . ?
O21 V7 O4 167.98(13) . . ?
O21 V7 O6 98.52(13) . . ?
O21 V7 O14 99.52(13) . . ?
O21 V7 O15 107.02(14) . . ?
O15 V7 Sr2 116.57(9) . . ?
O15 V7 O2 158.07(12) . . ?
O15 V7 O4 84.89(12) . . ?
O15 V7 O6 97.85(13) . . ?
O15 V7 O14 95.35(12) . . ?
O1 V8 O4 74.26(10) . . ?
O3 V8 O1 74.97(11) . . ?
O3 V8 O4 75.72(11) . . ?
O13 V8 O1 157.07(12) . . ?
O13 V8 O3 94.61(12) . . ?
O13 V8 O4 83.46(11) . . ?
O13 V8 O17 96.46(13) . . ?
O17 V8 O1 85.44(12) . . ?
O17 V8 O3 152.75(12) . . ?
O17 V8 O4 80.90(11) . . ?
O23 V8 O1 96.79(13) . . ?
O23 V8 O3 99.74(14) . . ?
O23 V8 O4 170.68(13) . . ?
O23 V8 O13 105.18(14) . . ?
O23 V8 O17 101.25(14) . . ?
O5 V9 O4 79.99(11) . . ?
O5 V9 O7 153.31(12) . . ?
O5 V9 O15 86.24(12) . . ?
O7 V9 O4 73.85(10) . . ?
O17 V9 O4 79.19(11) . . ?
O17 V9 O5 92.63(13) . . ?
O17 V9 O7 87.65(12) . . ?
O17 V9 O15 154.77(13) . . ?
O34 V9 O4 174.72(14) . . ?
O34 V9 O5 104.14(15) . . ?
O34 V9 O7 101.70(14) . . ?
O34 V9 O17 103.71(15) . . ?
O34 V9 O15 100.99(14) . . ?
O15 V9 O4 75.80(11) . . ?
O15 V9 O7 82.38(12) . . ?
O2 V10 V11 83.28(8) . 3_445 ?
O2 V10 O12 73.71(10) . . ?
O12 V10 V11 49.42(7) . 3_445 ?
O14 V10 V11 125.17(8) . 3_445 ?
O14 V10 O2 75.29(11) . . ?
O14 V10 O12 76.07(11) . . ?
O19 V10 V11 84.56(9) . 3_445 ?
O19 V10 O2 156.46(12) . . ?
O19 V10 O12 83.07(11) . . ?
O19 V10 O14 95.67(12) . . ?
O19 V10 O22 95.62(13) . . ?
O22 V10 V11 32.04(9) . 3_445 ?
O22 V10 O2 84.56(12) . . ?
O22 V10 O12 80.64(11) . . ?
O22 V10 O14 152.61(12) . . ?
O28 V10 V11 133.35(11) . 3_445 ?
O28 V10 O2 97.63(13) . . ?
O28 V10 O12 170.98(13) . . ?
O28 V10 O14 99.57(13) . . ?
O28 V10 O19 105.37(14) . . ?
O28 V10 O22 101.36(15) . . ?
V3 V11 V4 92.30(2) 3 3 ?
O8 V11 V3 30.37(8) 3 3 ?
O8 V11 V4 122.53(8) 3 3 ?
O8 V11 O12 74.18(10) 3 3 ?
O11 V11 V3 76.99(8) . 3 ?
O11 V11 V4 80.03(8) . 3 ?
O11 V11 O8 81.59(12) . 3 ?
O11 V11 O12 75.69(11) . 3 ?
O12 V11 V3 43.82(7) 3 3 ?
O12 V11 V4 48.58(7) 3 3 ?
O20 V11 V3 124.36(9) 3 3 ?
O20 V11 V4 32.18(9) 3 3 ?
O20 V11 O8 154.18(12) 3 3 ?
O20 V11 O11 86.38(12) 3 . ?
O20 V11 O12 80.76(11) 3 3 ?
O22 V11 V3 82.85(9) 3 3 ?
O22 V11 V4 86.37(10) 3 3 ?
O22 V11 O8 88.42(12) 3 3 ?
O22 V11 O11 155.08(13) 3 . ?
O22 V11 O12 79.64(11) 3 3 ?
O22 V11 O20 93.17(13) 3 3 ?
O30 V11 V3 131.82(12) . 3 ?
O30 V11 V4 135.38(12) . 3 ?
O30 V11 O8 101.47(14) . 3 ?
O30 V11 O11 101.16(14) . . ?
O30 V11 O12 174.86(13) . 3 ?
O30 V11 O20 103.24(14) . 3 ?
O30 V11 O22 103.18(15) . 3 ?
O5 V12 O4 82.14(11) . . ?
O5 V12 O6 94.86(13) . . ?
O5 V12 O13 89.34(13) . . ?
O5 V12 O25 154.72(12) . . ?
O6 V12 O4 78.12(11) . . ?
O6 V12 O13 154.31(12) . . ?
O6 V12 O25 84.27(12) . . ?
O13 V12 O4 77.38(11) . . ?
O13 V12 O25 81.30(12) . . ?
O25 V12 O4 72.94(10) . . ?
O33 V12 O4 172.90(13) . . ?
O33 V12 O5 104.03(15) . . ?
O33 V12 O6 104.52(14) . . ?
O33 V12 O13 98.97(14) . . ?
O33 V12 O25 100.61(14) . . ?
V5 O1 V6 104.53(12) . 3_445 ?
V5 O1 V8 107.22(12) . . ?
V8 O1 V6 97.56(11) . 3_445 ?
V3 O2 V7 104.39(12) . . ?
V3 O2 V10 107.85(12) . . ?
V10 O2 V7 96.99(11) . . ?
V3 O3 V6 106.48(13) . 3_445 ?
V3 O3 V8 106.61(13) . . ?
V6 O3 V8 107.40(13) 3_445 . ?
V3 O4 V5 103.32(12) . . ?
V3 O4 V7 99.79(11) . . ?
V3 O4 V8 90.35(11) . . ?
V3 O4 V9 169.32(14) . . ?
V3 O4 V12 88.38(10) . . ?
V5 O4 V7 90.22(10) . . ?
V5 O4 V8 97.73(11) . . ?
V5 O4 V9 86.20(10) . . ?
V5 O4 V12 168.00(14) . . ?
V7 O4 V8 165.36(14) . . ?
V7 O4 V9 84.82(10) . . ?
V7 O4 V12 85.07(10) . . ?
V8 O4 V9 83.48(9) . . ?
V8 O4 V12 84.69(9) . . ?
V12 O4 V9 82.39(9) . . ?
V12 O5 V9 115.47(15) . . ?
V7 O6 Sr2 98.83(11) . . ?
V12 O6 Sr2 148.15(14) . . ?
V12 O6 V7 112.47(14) . . ?
V5 O7 V9 113.24(14) . . ?
V3 O8 V11 112.65(14) . 3_445 ?
V6 O9 Sr1 97.58(12) . . ?
V5 O10 V4 110.78(14) . . ?
V6 O11 V11 114.81(15) . . ?
V3 O12 V4 167.81(14) . . ?
V3 O12 V6 89.79(10) . 3_445 ?
V3 O12 V10 98.48(11) . . ?
V3 O12 V11 86.39(10) . 3_445 ?
V4 O12 V11 82.38(9) . 3_445 ?
V5 O12 V3 103.35(12) . . ?
V5 O12 V4 88.28(10) . . ?
V5 O12 V6 99.47(11) . 3_445 ?
V5 O12 V10 89.84(10) . . ?
V5 O12 V11 169.05(14) . 3_445 ?
V6 O12 V4 84.60(9) 3_445 . ?
V6 O12 V10 165.83(14) 3_445 . ?
V6 O12 V11 85.37(9) 3_445 3_445 ?
V10 O12 V4 85.04(9) . . ?
V10 O12 V11 83.71(9) . 3_445 ?
V8 O13 V12 113.51(14) . . ?
V5 O14 V7 106.54(13) . . ?
V5 O14 V10 106.39(13) . . ?
V10 O14 V7 107.44(13) . . ?
V9 O17 V8 114.82(15) . . ?
V4 O18 Sr1 142.93(14) 3 . ?
V4 O18 V6 113.16(14) 3 . ?
V6 O18 Sr1 103.04(11) . . ?
V10 O19 V4 114.37(14) . . ?
V4 O20 V11 114.78(14) . 3_445 ?
V7 O21 Sr2 100.80(12) . . ?
V11 O22 V10 114.36(16) 3_445 . ?
V3 O25 V12 110.05(15) . . ?
V7 O15 V9 114.13(14) . . ?
C17 O16 Sr2 132.1(3) . . ?
Sr2 O1A Sr1 105.48(10) . . ?
C11 O1A Sr1 126.4(3) . . ?
C11 O1A Sr2 123.4(3) . . ?
Sr2 O1B Sr1 104.82(10) . . ?
C10 O1B Sr1 126.9(2) . . ?
C10 O1B Sr2 126.1(3) . . ?
C23 O1C Sr2 127.9(3) . . ?
C16 O1D Sr1 123.3(3) . . ?
O1B C10 Sr2 36.31(19) . . ?
O1B C10 N4 121.0(4) . . ?
O1B C10 N8 120.3(4) . . ?
N4 C10 Sr2 111.2(3) . . ?
N4 C10 N8 118.8(4) . . ?
N8 C10 Sr2 117.2(3) . . ?
O1A C11 Sr2 38.29(19) . . ?
O1A C11 N3 120.1(4) . . ?
O1A C11 N5 120.6(4) . . ?
N3 C11 Sr2 95.6(3) . . ?
N5 C11 Sr2 132.6(3) . . ?
N5 C11 N3 119.3(4) . . ?
O1D C16 Sr1 39.1(2) . . ?
O1D C16 N12 126.0(5) . . ?
N12 C16 Sr1 162.5(3) . . ?
O16 C17 N1 121.8(4) . . ?
O16 C17 N7 120.6(4) . . ?
N1 C17 N7 117.5(4) . . ?
C16 N12 C27 121.4(5) . . ?
C16 N12 C40 118.2(5) . . ?
C27 N12 C40 119.6(5) . . ?
C22 N15 C18 116.9(4) . . ?
C23 N15 C18 121.7(4) . . ?
C23 N15 C22 121.4(4) . . ?
O1C C23 N15 124.3(4) . . ?
C8 O1E Sr2 146.4(3) . . ?
C8 N2 C2 123.1(4) . . ?
C8 N2 C13 120.1(4) . . ?
C2 N2 C13 116.4(4) . . ?
O1E C8 N2 124.1(5) . . ?
C1 O1F Sr1 137.0(3) . . ?
C3 O1G Sr1 137.4(3) . . ?
C5 O1H Sr1 163.2(3) . . ?
O1F C1 N6 120.4(4) . . ?
O1F C1 N9 121.8(4) . . ?
N9 C1 N6 117.8(4) . . ?
C3 N10 C4 120.3(5) . . ?
C3 N10 C6 121.8(5) . . ?
C4 N10 C6 117.6(5) . . ?
O1G C3 N10 125.0(5) . . ?
C5 N11 C7 119.9(5) . . ?
C5 N11 C9 123.0(5) . . ?
C7 N11 C9 117.1(5) . . ?
O1H C5 N11 125.6(5) . . ?

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
Sr1 V6 O11 V11 -117.59(12) . . . . ?
Sr1 V6 O18 V4 -171.9(2) . . . 3 ?
Sr1 O1A C11 Sr2 152.2(4) . . . . ?
Sr1 O1A C11 N3 95.6(4) . . . . ?
Sr1 O1A C11 N5 -86.5(5) . . . . ?
Sr1 O1B C10 Sr2 161.0(5) . . . . ?
Sr1 O1B C10 N4 -114.9(4) . . . . ?
Sr1 O1B C10 N8 65.4(5) . . . . ?
Sr1 O1D C16 N12 167.1(4) . . . . ?
Sr1 C16 N12 C27 -156.5(10) . . . . ?
Sr1 C16 N12 C40 34.2(15) . . . . ?
Sr1 O1F C1 N6 21.6(6) . . . . ?
Sr1 O1F C1 N9 -161.7(3) . . . . ?
Sr1 O1G C3 N10 159.1(3) . . . . ?
Sr1 O1H C5 N11 -78.4(13) . . . . ?
Sr2 V7 O6 V12 174.0(2) . . . . ?
Sr2 V7 O15 V9 121.64(11) . . . . ?
Sr2 O16 C17 N1 141.1(3) . . . . ?
Sr2 O16 C17 N7 -41.3(6) . . . . ?
Sr2 O1A C11 N3 -56.6(5) . . . . ?
Sr2 O1A C11 N5 121.3(4) . . . . ?
Sr2 O1B C10 N4 84.0(5) . . . . ?
Sr2 O1B C10 N8 -95.7(4) . . . . ?
Sr2 O1C C23 N15 -155.1(4) . . . . ?
Sr2 O1E C8 N2 -137.8(5) . . . . ?
V3 V6 O9 Sr1 -156.62(6) 3 . . . ?
V3 V6 O11 V11 50.28(12) 3 . . . ?
V3 V6 O18 Sr1 156.47(5) 3 . . . ?
V3 V6 O18 V4 -15.41(19) 3 . . 3 ?
V4 V6 O9 Sr1 15.01(17) 3 . . . ?
V4 V6 O11 V11 -43.72(12) 3 . . . ?
V4 V6 O18 Sr1 171.9(2) 3 . . . ?
V6 V3 O3 V8 114.43(18) 3_445 . . . ?
V6 V3 O8 V11 -47.52(12) 3_445 . . 3_445 ?
V6 V3 O25 V12 84.89(17) 3_445 . . . ?
V6 V4 O20 V11 47.47(13) 3_445 . . 3_445 ?
V11 V3 O3 V6 30.18(11) 3_445 . . 3_445 ?
V11 V3 O3 V8 144.61(10) 3_445 . . . ?
V11 V3 O25 V12 -168.69(6) 3_445 . . . ?
V11 V10 O19 V4 -41.98(13) 3_445 . . . ?
O1 V5 O7 V9 -77.21(15) . . . . ?
O1 V5 O10 V4 78.94(15) . . . . ?
O1 V5 O14 V7 52.3(3) . . . . ?
O1 V5 O14 V10 -62.1(3) . . . . ?
O1 V6 O9 Sr1 -74.92(11) 3 . . . ?
O1 V6 O11 V11 20.7(4) 3 . . . ?
O1 V6 O18 Sr1 81.96(11) 3 . . . ?
O1 V6 O18 V4 -89.92(15) 3 . . 3 ?
O1 V8 O13 V12 -22.3(4) . . . . ?
O1 V8 O17 V9 86.36(16) . . . . ?
O2 V3 O3 V6 -53.1(3) . . . 3_445 ?
O2 V3 O3 V8 61.3(3) . . . . ?
O2 V3 O8 V11 76.65(15) . . . 3_445 ?
O2 V3 O25 V12 -79.40(15) . . . . ?
O2 V7 O6 Sr2 -83.05(11) . . . . ?
O2 V7 O6 V12 90.95(15) . . . . ?
O2 V7 O21 Sr2 75.76(11) . . . . ?
O2 V7 O15 V9 -21.5(4) . . . . ?
O2 V10 O19 V4 17.2(4) . . . . ?
O2 V10 O22 V11 -86.02(16) . . . 3_445 ?
O3 V3 O8 V11 -82.13(16) . . . 3_445 ?
O3 V3 O25 V12 81.90(15) . . . . ?
O3 V6 O9 Sr1 -149.96(10) 3 . . . ?
O3 V6 O11 V11 82.51(15) 3 . . . ?
O3 V6 O18 Sr1 121.7(2) 3 . . . ?
O3 V6 O18 V4 -50.2(3) 3 . . 3 ?
O3 V8 O13 V12 -83.77(16) . . . . ?
O3 V8 O17 V9 42.7(4) . . . . ?
O4 V3 O3 V6 -95.98(13) . . . 3_445 ?
O4 V3 O3 V8 18.45(13) . . . . ?
O4 V3 O8 V11 13.4(5) . . . 3_445 ?
O4 V3 O25 V12 -0.38(14) . . . . ?
O4 V5 O7 V9 1.15(15) . . . . ?
O4 V5 O10 V4 11.2(6) . . . . ?
O4 V5 O14 V7 17.92(12) . . . . ?
O4 V5 O14 V10 -96.49(13) . . . . ?
O4 V7 O6 Sr2 -157.64(11) . . . . ?
O4 V7 O6 V12 16.36(14) . . . . ?
O4 V7 O21 Sr2 77.1(6) . . . . ?
O4 V7 O15 V9 -5.48(14) . . . . ?
O4 V8 O13 V12 -8.74(15) . . . . ?
O4 V8 O17 V9 11.60(15) . . . . ?
O4 V9 O5 V12 1.17(14) . . . . ?
O4 V9 O17 V8 -11.11(14) . . . . ?
O4 V12 O5 V9 -1.19(15) . . . . ?
O4 V12 O6 Sr2 153.1(3) . . . . ?
O4 V12 O6 V7 -15.62(13) . . . . ?
O5 V9 O17 V8 68.17(17) . . . . ?
O5 V12 O6 Sr2 -126.0(3) . . . . ?
O5 V12 O6 V7 65.28(16) . . . . ?
O6 V7 O21 Sr2 -9.77(13) . . . . ?
O6 V7 O15 V9 74.69(16) . . . . ?
O6 V12 O5 V9 -78.45(16) . . . . ?
O7 V5 O10 V4 174.84(14) . . . . ?
O7 V5 O14 V7 -67.39(15) . . . . ?
O7 V5 O14 V10 178.21(13) . . . . ?
O7 V9 O5 V12 12.6(4) . . . . ?
O7 V9 O17 V8 -85.11(16) . . . . ?
O8 V3 O3 V6 66.80(15) . . . 3_445 ?
O8 V3 O3 V8 -178.76(13) . . . . ?
O8 V3 O25 V12 -174.78(13) . . . . ?
O9 V6 O11 V11 -176.42(15) . . . . ?
O9 V6 O18 Sr1 -13.05(14) . . . . ?
O9 V6 O18 V4 175.07(15) . . . 3 ?
O10 V4 O20 V11 -10.8(4) . . . 3_445 ?
O10 V5 O7 V9 -174.55(14) . . . . ?
O10 V5 O14 V7 -177.62(14) . . . . ?
O10 V5 O14 V10 67.98(15) . . . . ?
O11 V6 O9 Sr1 111.72(12) . . . . ?
O11 V6 O18 Sr1 -121.02(12) . . . . ?
O11 V6 O18 V4 67.11(16) . . . 3 ?
O12 V3 O3 V6 -18.46(12) . . . 3_445 ?
O12 V3 O3 V8 95.97(13) . . . . ?
O12 V3 O8 V11 -1.25(15) . . . 3_445 ?
O12 V3 O25 V12 -12.9(6) . . . . ?
O12 V4 O20 V11 0.91(14) . . . 3_445 ?
O12 V5 O7 V9 -11.2(5) . . . . ?
O12 V5 O10 V4 -0.34(14) . . . . ?
O12 V5 O14 V7 95.46(13) . . . . ?
O12 V5 O14 V10 -18.94(12) . . . . ?
O12 V6 O9 Sr1 -81.6(7) 3 . . . ?
O12 V6 O11 V11 5.96(14) 3 . . . ?
O12 V6 O18 Sr1 156.55(11) 3 . . . ?
O12 V6 O18 V4 -15.32(14) 3 . . 3 ?
O12 V10 O19 V4 7.73(15) . . . . ?
O12 V10 O22 V11 -11.68(14) . . . 3_445 ?
O13 V8 O17 V9 -70.69(17) . . . . ?
O13 V12 O5 V9 76.17(16) . . . . ?
O13 V12 O6 Sr2 135.4(3) . . . . ?
O13 V12 O6 V7 -33.4(4) . . . . ?
O14 V5 O7 V9 81.86(16) . . . . ?
O14 V5 O10 V4 -82.67(15) . . . . ?
O14 V7 O6 Sr2 -122.1(2) . . . . ?
O14 V7 O6 V12 51.9(3) . . . . ?
O14 V7 O21 Sr2 150.62(10) . . . . ?
O14 V7 O15 V9 -82.17(16) . . . . ?
O14 V10 O19 V4 82.91(16) . . . . ?
O14 V10 O22 V11 -43.6(3) . . . 3_445 ?
O17 V8 O13 V12 71.28(16) . . . . ?
O17 V9 O5 V12 -77.36(17) . . . . ?
O18 V4 O20 V11 78.48(16) 3_445 . . 3_445 ?
O18 V6 O9 Sr1 11.36(13) . . . . ?
O18 V6 O11 V11 -74.06(16) . . . . ?
O19 V4 O20 V11 -75.95(16) . . . 3_445 ?
O19 V10 O22 V11 70.32(16) . . . 3_445 ?
O21 V7 O6 Sr2 10.20(14) . . . . ?
O21 V7 O6 V12 -175.80(15) . . . . ?
O21 V7 O15 V9 176.15(14) . . . . ?
O22 V10 O19 V4 -72.10(16) . . . . ?
O23 V8 O13 V12 174.83(15) . . . . ?
O23 V8 O17 V9 -177.61(16) . . . . ?
O24 V4 O20 V11 -175.48(16) . . . 3_445 ?
O25 V3 O3 V6 176.73(14) . . . 3_445 ?
O25 V3 O3 V8 -68.84(16) . . . . ?
O25 V3 O8 V11 174.09(14) . . . 3_445 ?
O25 V12 O5 V9 8.4(4) . . . . ?
O25 V12 O6 Sr2 79.4(3) . . . . ?
O25 V12 O6 V7 -89.35(15) . . . . ?
O28 V10 O19 V4 -175.52(15) . . . . ?
O28 V10 O22 V11 177.26(16) . . . 3_445 ?
O33 V12 O5 V9 175.24(16) . . . . ?
O33 V12 O6 Sr2 -20.1(3) . . . . ?
O33 V12 O6 V7 171.15(16) . . . . ?
O34 V9 O5 V12 177.80(17) . . . . ?
O34 V9 O17 V8 173.41(16) . . . . ?
O15 V7 O6 Sr2 118.83(12) . . . . ?
O15 V7 O6 V12 -67.17(16) . . . . ?
O15 V7 O21 Sr2 -110.74(13) . . . . ?
O15 V9 O5 V12 77.40(16) . . . . ?
O15 V9 O17 V8 -18.6(4) . . . . ?
O1D C16 N12 C27 175.8(5) . . . . ?
O1D C16 N12 C40 6.4(8) . . . . ?
C18 N15 C23 O1C -178.9(4) . . . . ?
C22 N15 C23 O1C 0.7(7) . . . . ?
C2 N2 C8 O1E 2.5(8) . . . . ?
C13 N2 C8 O1E 175.1(5) . . . . ?
C7 N11 C5 O1H -3.6(8) . . . . ?
C4 N10 C3 O1G 8.0(8) . . . . ?
C6 N10 C3 O1G -178.3(5) . . . . ?
C9 N11 C5 O1H 175.8(6) . . . . ?

