# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_yx_auto
_audit_block_doi                 10.5517/ccdc.csd.cc2gtmxv
_database_code_depnum_ccdc_archive 'CCDC 2288758'
loop_
_audit_author_name
_audit_author_address
'Zhiqi Zhou'
;Fujian Normal University
China
;
_audit_update_record             
;
2023-08-15 deposited with the CCDC.	2023-12-03 downloaded from the CCDC.
;
_audit_creation_date             2023-08-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H38 N6 O10 S2 Sr2'
_chemical_formula_sum            'C46 H38 N6 O10 S2 Sr2'
_chemical_formula_weight         1074.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S Sr'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -0.3528 1.8200 '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                   8.99150(10)
_cell_length_b                   15.1440(2)
_cell_length_c                   18.4951(2)
_cell_angle_alpha                108.4940(10)
_cell_angle_beta                 99.8990(10)
_cell_angle_gamma                105.5790(10)
_cell_volume                     2207.62(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26023
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.7970
_cell_measurement_theta_min      2.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43824
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.951
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -54.00   0.50    0.07    --  -45.61 137.00 -68.00   58
  2  ω    -96.00 -30.00   0.50    0.07    --  -45.61 133.00 114.00  132
  3  ω    -23.00   2.00   0.50    0.07    --  -45.61  19.00  60.00   50
  4  ω    -23.00  29.00   0.50    0.07    --  -45.61  19.00  30.00  104
  5  ω     85.00 111.00   0.50    0.26    --  108.75 147.00 157.39   52
  6  ω    127.00 152.00   0.50    0.26    --  108.75 147.00 157.39   50
  7  ω    102.00 128.00   0.50    0.26    --  108.75 133.00 114.00   52
  8  ω     74.00 118.00   0.50    0.07    --   45.61 137.00 -68.00   88
  9  ω    125.00 150.00   0.50    0.26    --  108.75 137.00 -68.00   50
 10  ω    135.00 162.00   0.50    0.26    --  108.75 125.00-150.00   54
 11  ω     92.00 120.00   0.50    0.26    --  108.75  77.00-120.00   56
 12  ω     90.00 115.00   0.50    0.26    --  108.75  77.00-180.00   50
 13  ω     92.00 147.00   0.50    0.26    --  108.75  77.00-150.00  110
 14  ω    116.00 175.00   0.50    0.26    --  108.75  61.00-180.00  118
 15  ω    103.00 129.00   0.50    0.26    --  108.75  77.00 -30.00   52
 16  ω     88.00 114.00   0.50    0.26    --  108.75  77.00   0.00   52
 17  ω    140.00 166.00   0.50    0.26    --  108.75  61.00  90.00   52
 18  ω    102.00 165.00   0.50    0.26    --  108.75  58.00  78.47  126
 19  ω    124.00 169.00   0.50    0.26    --  108.75  61.00   0.00   90
 20  ω     99.00 150.00   0.50    0.26    --  108.75  45.00  60.00  102
 21  ω     96.00 126.00   0.50    0.26    --  108.75  45.00 -60.00   60
 22  ω     94.00 138.00   0.50    0.26    --  108.75  45.00 -90.00   88
 23  ω    109.00 134.00   0.50    0.26    --  108.75  45.00-180.00   50
 24  ω    148.00 174.00   0.50    0.26    --  108.75  45.00 -90.00   52
 25  ω    139.00 177.00   0.50    0.26    --  108.75  45.00 -60.00   76
 26  ω    101.00 167.00   0.50    0.26    --  108.75  30.00 -90.00  132
 27  ω    128.00 154.00   0.50    0.26    --  108.75  30.00-180.00   52
 28  ω    141.00 167.00   0.50    0.26    --  108.75  30.00-120.00   52
 29  ω     99.00 158.00   0.50    0.26    --  108.75  45.00  30.00  118
 30  ω    120.00 161.00   0.50    0.26    --  108.75  40.00 113.32   82
 31  ω    121.00 159.00   0.50    0.26    --  108.75  45.00 150.00   76
 32  ω    103.00 144.00   0.50    0.26    --  108.75  30.00  90.00   82
 33  ω    143.00 172.00   0.50    0.26    --  108.75  15.00  30.00   58
 34  ω     93.00 138.00   0.50    0.26    --  108.75  15.00  30.00   90
 35  ω     96.00 125.00   0.50    0.26    --  108.75  15.00   0.00   58
 36  ω     94.00 119.00   0.50    0.26    --  108.75  30.00-120.00   50
 37  ω    -29.00  30.00   0.50    0.07    --   45.61 -19.00-150.00  118
 38  ω     61.00  86.00   0.50    0.26    --  108.75 -77.00-180.00   50
 39  ω     80.00 108.00   0.50    0.26    --  108.75 -77.00-120.00   56
 40  ω     37.00  66.00   0.50    0.26    --  108.75 -77.00 -30.00   58
 41  ω     43.00  73.00   0.50    0.26    --  108.75 -77.00  30.00   60
 42  ω     81.00 107.00   0.50    0.26    --  108.75 -77.00  30.00   52
 43  ω     51.00  76.00   0.50    0.26    --  108.75 -77.00  60.00   50
 44  ω     38.00  63.00   0.50    0.26    --  108.75 -77.00 120.00   50
 45  ω     65.00  91.00   0.50    0.26    --  108.75 -77.00 120.00   52
 46  ω     42.00  80.00   0.50    0.26    --  108.75 -77.00 150.00   76
 47  ω     37.00  65.00   0.50    0.26    --  108.75 -61.00 120.00   56
 48  ω     38.00  69.00   0.50    0.26    --  108.75 -61.00  90.00   62
 49  ω     83.00 108.00   0.50    0.26    --  108.75 -77.00   0.00   50
 50  ω     42.00  67.00   0.50    0.26    --  108.75 -61.00  30.00   50
 51  ω     40.00  66.00   0.50    0.26    --  108.75 -61.00   0.00   52
 52  ω     38.00  64.00   0.50    0.26    --  108.75 -61.00 -60.00   52
 53  ω     39.00  73.00   0.50    0.26    --  108.75 -61.00-120.00   68
 54  ω     84.00 109.00   0.50    0.26    --  108.75 -83.00 -54.77   50
 55  ω     93.00 118.00   0.50    0.26    --  108.75-137.00-131.00   50
 56  ω     57.00 100.00   0.50    0.07    --   45.61-137.00-131.00   86
 57  ω     87.00 112.00   0.50    0.26    --  108.75-125.00 -30.00   50
 58  ω     87.00 117.00   0.50    0.26    --  108.75-133.00  46.00   60
 59  ω     57.00  86.00   0.50    0.26    --  108.75-125.00 120.00   58
 60  ω     41.00  70.00   0.50    0.26    --  108.75-125.00 150.00   58
 61  ω     76.00 112.00   0.50    0.26    --  108.75-125.00 150.00   72
 62  ω     53.00  83.00   0.50    0.26    --  108.75-125.00  60.00   60
 63  ω     87.00 112.00   0.50    0.26    --  108.75-125.00  60.00   50
 64  ω     45.00  73.00   0.50    0.07    --   45.61-133.00  46.00   56
 65  ω     79.00 108.00   0.50    0.26    --  108.75-112.00 -24.71   58
 66  ω     68.00 103.00   0.50    0.26    --  108.75-125.00 -60.00   70
 67  ω     73.00 104.00   0.50    0.26    --  108.75 -95.00 -30.00   62
 68  ω     70.00 112.00   0.50    0.26    --  108.75-125.00 -90.00   84
 69  ω     37.00 103.00   0.50    0.26    --  108.75 -95.00 -60.00  132
 70  ω     48.00  75.00   0.50    0.26    --  108.75-125.00-180.00   54
 71  ω     87.00 112.00   0.50    0.26    --  108.75-125.00-180.00   50
 72  ω     40.00 104.00   0.50    0.26    --  108.75 -95.00-180.00  128
 73  ω     36.00  91.00   0.50    0.26    --  108.75 -95.00-150.00  110
 74  ω     38.00  82.00   0.50    0.26    --  108.75 -95.00-120.00   88
 75  ω     74.00 100.00   0.50    0.26    --  108.75 -95.00 -90.00   52
 76  ω    101.00 129.00   0.50    0.26    --  108.75 -88.00   8.60   56
 77  ω     58.00 104.00   0.50    0.26    --  108.75 -95.00 120.00   92
 78  ω     68.00 105.00   0.50    0.26    --  108.75 -95.00  30.00   74
 79  ω     43.00  79.00   0.50    0.26    --  108.75 -88.00  -4.94   72
 80  ω     43.00  68.00   0.50    0.26    --  108.75 -83.00 -54.77   50
 81  ω     84.00 109.00   0.50    0.26    --  108.75 -84.00 -82.87   50
 82  ω     84.00 109.00   0.50    0.26    --  108.75 -86.00-166.31   50
 83  ω   -125.00 -99.00   0.50    0.26    -- -104.50 148.00  67.41   52
 84  ω   -108.00 -82.00   0.50    0.26    -- -104.50 111.00 128.94   52
 85  ω    -99.00 -74.00   0.50    0.26    -- -104.50 133.00 114.00   50
 86  ω   -127.00 -95.00   0.50    0.26    -- -104.50 146.00 142.30   64
 87  ω   -108.00 -82.00   0.50    0.26    -- -104.50 111.00 154.54   52
 88  ω   -117.00 -88.00   0.50    0.26    -- -104.50 134.00  72.80   58
 89  ω   -100.00 -75.00   0.50    0.26    -- -104.50 137.00 -68.00   50
 90  ω   -126.00 -88.00   0.50    0.26    -- -104.50 -15.00 -90.00   76
 91  ω   -109.00 -65.00   0.50    0.07    --  -45.61 -77.00  60.00   88
 92  ω    -48.00 -23.00   0.50    0.07    --  -45.61 -77.00  60.00   50
 93  ω   -117.00 -33.00   0.50    0.07    --  -45.61 -38.00  60.00  168
 94  ω   -130.00-105.00   0.50    0.26    -- -104.50-133.00  46.00   50
 95  ω    -95.00 -69.00   0.50    0.07    --  -45.61-133.00  46.00   52
 96  ω   -116.00 -66.00   0.50    0.07    --  -45.61-137.00-131.00  100
 97  ω   -144.00-119.00   0.50    0.26    -- -104.50-137.00-131.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0287696000
_diffrn_orient_matrix_UB_12      0.1101931000
_diffrn_orient_matrix_UB_13      0.0154671000
_diffrn_orient_matrix_UB_21      0.0500530000
_diffrn_orient_matrix_UB_22      0.0257177000
_diffrn_orient_matrix_UB_23      0.0902096000
_diffrn_orient_matrix_UB_31      0.1761445000
_diffrn_orient_matrix_UB_32      0.0163029000
_diffrn_orient_matrix_UB_33      -0.0010492000
_diffrn_oxdiff_digest_frames     
;
01031e2073d7e7c223357cbeb23e64edfb00190263c
;
_diffrn_oxdiff_digest_hkl        
;
01ec85127ed4d731648e6add40e2a9c7aad21e
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8285
_reflns_number_total             9295
_reflns_odcompleteness_completeness 95.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       0.00030(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     600
_refine_ls_number_reflns         9295
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.068
_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)+(0.0901P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1147
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N00F(H00F), N00G(H00G), N00H(H00H), N00I(H00I), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00U(H00U), C00V(H00V), C00X(H00X), C00Z(H00Z), C010(H010),
 C012(H012), C013(H013), C016(H016), C017(H017), C019(H019), C01A(H01A),
 C01E(H01E), C01G(H01G), C01H(H01H), C01I(H01I), C01L(H01L), C01M(H01M),
 C01N(H01N), C01Q(H01Q)
2.b Idealised Me refined as rotating group:
 C01R(H01b,H01c,H01d), C01T(H01f,H01j,H01k), C01U(H01o,H01p,H01r), C01V(H01s,
 H01t,H01u)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Sr01 Sr 0.35080(2) 0.08874(2) 0.51275(2) 0.01098(9) Uani 1 1 d . . . . .
Sr02 Sr 0.95971(2) 0.19052(2) 0.52597(2) 0.01209(9) Uani 1 1 d . . . . .
S003 S 0.95340(7) 0.49805(4) 1.14391(3) 0.01681(13) Uani 1 1 d . . . . .
S004 S 0.58719(8) 0.31189(5) 0.07930(4) 0.02216(14) Uani 1 1 d . . . . .
O005 O 0.7289(2) 0.05328(13) 0.42360(10) 0.0155(3) Uani 1 1 d . . . . .
O006 O -0.0881(2) 0.03907(14) -0.41651(10) 0.0165(3) Uani 1 1 d . . . . .
O007 O 0.4701(2) -0.01035(13) 0.41351(10) 0.0150(3) Uani 1 1 d . . . . .
O008 O 1.3966(2) 0.19017(15) 1.42769(11) 0.0200(4) Uani 1 1 d . . . . .
O009 O 0.8752(2) 0.29832(14) 0.46190(11) 0.0198(4) Uani 1 1 d . . . . .
O00A O 0.5446(2) 0.23475(14) 0.63427(10) 0.0177(3) Uani 1 1 d . . . . .
O00B O 0.7686(2) 0.22602(15) 0.60048(11) 0.0208(4) Uani 1 1 d . . . . .
O00C O 0.1601(2) 0.12844(13) -0.40509(10) 0.0148(3) Uani 1 1 d . . . . .
O00D O 1.1723(2) 0.20156(15) 1.45783(11) 0.0210(4) Uani 1 1 d . . . . .
O00E O 1.1599(2) 0.34909(15) 0.63262(13) 0.0286(4) Uani 1 1 d . . . . .
N00F N 0.4699(3) 0.24203(16) -0.00866(13) 0.0187(4) Uani 1 1 d . . . . .
H00F H 0.449757 0.259926 -0.049114 0.022 Uiso 1 1 calc R . . . .
N00G N 0.9254(2) 0.43800(15) 1.05049(12) 0.0158(4) Uani 1 1 d . . . . .
H00G H 0.888222 0.453997 1.011049 0.019 Uiso 1 1 calc R . . . .
N00H N 0.5686(2) 0.23431(16) 0.12275(12) 0.0177(4) Uani 1 1 d . . . . .
H00H H 0.616695 0.246919 0.172396 0.021 Uiso 1 1 calc R . . . .
N00I N 1.0189(2) 0.42887(16) 1.18194(13) 0.0166(4) Uani 1 1 d . . . . .
H00I H 1.046110 0.438582 1.232621 0.020 Uiso 1 1 calc R . . . .
N00J N 1.4075(3) 0.46546(19) 0.69519(15) 0.0274(5) Uani 1 1 d . . . . .
C00K C 0.5378(3) 0.03847(18) 0.30971(14) 0.0132(4) Uani 1 1 d . . . . .
C00L C 1.0240(3) 0.35323(17) 1.12084(13) 0.0130(4) Uani 1 1 d . . . . .
C00M C 1.1325(3) 0.26540(17) 1.20386(14) 0.0140(4) Uani 1 1 d . . . . .
C00N C 1.0836(3) 0.27645(18) 1.12753(14) 0.0136(4) Uani 1 1 d . . . . .
C00O C 0.5817(3) 0.02817(17) 0.38767(14) 0.0119(4) Uani 1 1 d . . . . .
C00P C 0.0159(3) 0.01597(18) -0.27188(14) 0.0132(4) Uani 1 1 d . . . . .
H00P H -0.092707 -0.021222 -0.302329 0.016 Uiso 1 1 calc R . . . .
C00Q C 0.0726(3) 0.01355(17) -0.19759(14) 0.0134(4) Uani 1 1 d . . . . .
H00Q H 0.002706 -0.026295 -0.178065 0.016 Uiso 1 1 calc R . . . .
C00R C 0.6083(3) 0.10755(18) 0.21431(14) 0.0145(4) Uani 1 1 d . . . . .
H00R H 0.684798 0.150905 0.200078 0.017 Uiso 1 1 calc R . . . .
C00S C 1.2227(3) 0.23293(17) 1.34374(14) 0.0138(4) Uani 1 1 d . . . . .
C00T C 0.4651(3) 0.14643(18) 0.06839(14) 0.0135(4) Uani 1 1 d . . . . .
C00U C 1.3103(3) 0.21985(18) 1.28835(14) 0.0146(4) Uani 1 1 d . . . . .
H00U H 1.401209 0.200273 1.298071 0.017 Uiso 1 1 calc R . . . .
C00V C 1.2652(3) 0.23527(18) 1.21908(14) 0.0146(4) Uani 1 1 d . . . . .
H00V H 1.324953 0.225308 1.181412 0.018 Uiso 1 1 calc R . . . .
C00W C 0.4087(3) 0.15089(18) -0.00802(14) 0.0145(4) Uani 1 1 d . . . . .
C00X C 1.0478(3) 0.28120(18) 1.26099(14) 0.0149(4) Uani 1 1 d . . . . .
H00X H 0.959987 0.303899 1.252641 0.018 Uiso 1 1 calc R . . . .
C00Y C 0.9749(3) 0.28728(18) 0.97304(14) 0.0144(4) Uani 1 1 d . . . . .
C00Z C 0.6990(3) 0.29122(18) 0.79566(15) 0.0148(4) Uani 1 1 d . . . . .
H00Z H 0.600916 0.302933 0.783168 0.018 Uiso 1 1 calc R . . . .
C010 C 0.2779(3) 0.12761(18) -0.25615(14) 0.0139(4) Uani 1 1 d . . . . .
H010 H 0.348585 0.165692 -0.276560 0.017 Uiso 1 1 calc R . . . .
C011 C 0.9703(3) 0.35859(17) 1.04478(14) 0.0134(4) Uani 1 1 d . . . . .
C012 C 0.2952(3) -0.02217(18) 0.01816(14) 0.0147(4) Uani 1 1 d . . . . .
H012 H 0.253718 -0.083115 0.024453 0.018 Uiso 1 1 calc R . . . .
C013 C 0.6501(3) 0.09992(18) 0.28702(14) 0.0139(4) Uani 1 1 d . . . . .
H013 H 0.755704 0.136625 0.321699 0.017 Uiso 1 1 calc R . . . .
C014 C 0.7714(3) 0.26164(17) 0.73602(14) 0.0136(4) Uani 1 1 d . . . . .
C015 C 0.4540(3) 0.05194(17) 0.16112(13) 0.0128(4) Uani 1 1 d . . . . .
C016 C 0.7674(3) 0.30397(18) 0.87323(14) 0.0155(4) Uani 1 1 d . . . . .
H016 H 0.717083 0.325809 0.913267 0.019 Uiso 1 1 calc R . . . .
C017 C 0.7615(3) 0.3293(2) 0.46300(18) 0.0239(5) Uani 1 1 d . . . . .
H017 H 0.664251 0.291131 0.421623 0.029 Uiso 1 1 calc R . . . .
C018 C 0.1188(3) 0.07295(17) -0.30117(13) 0.0123(4) Uani 1 1 d . . . . .
C019 C 1.0915(3) 0.26384(18) 1.33005(14) 0.0161(4) Uani 1 1 d . . . . .
H019 H 1.031685 0.273097 1.367764 0.019 Uiso 1 1 calc R . . . .
C01A C 0.3338(3) 0.12677(18) -0.18169(14) 0.0135(4) Uani 1 1 d . . . . .
H01A H 0.441802 0.165408 -0.151034 0.016 Uiso 1 1 calc R . . . .
C01B C 0.4060(3) 0.05737(18) 0.08237(13) 0.0134(4) Uani 1 1 d . . . . .
C01C C 1.2683(3) 0.20798(18) 1.41554(14) 0.0151(4) Uani 1 1 d . . . . .
C01D C 0.9100(3) 0.28490(17) 0.89291(14) 0.0138(4) Uani 1 1 d . . . . .
C01E C 0.3838(3) -0.01556(18) 0.25826(14) 0.0141(4) Uani 1 1 d . . . . .
H01E H 0.306323 -0.056658 0.273711 0.017 Uiso 1 1 calc R . . . .
C01F C 0.2925(3) 0.06596(18) -0.07298(13) 0.0131(4) Uani 1 1 d . . . . .
C01G C 1.0406(3) 0.21786(18) 0.98268(14) 0.0156(4) Uani 1 1 d . . . . .
H01G H 1.051791 0.171666 0.937137 0.019 Uiso 1 1 calc R . . . .
C01H C 1.0921(3) 0.21228(18) 1.05762(15) 0.0160(4) Uani 1 1 d . . . . .
H01H H 1.134617 0.161779 1.059648 0.019 Uiso 1 1 calc R . . . .
C01I C 0.2394(3) -0.01812(18) -0.05706(14) 0.0144(4) Uani 1 1 d . . . . .
H01I H 0.161741 -0.076125 -0.098254 0.017 Uiso 1 1 calc R . . . .
C01J C 0.6887(3) 0.23956(17) 0.65007(14) 0.0140(4) Uani 1 1 d . . . . .
C01K C 0.0590(3) 0.07803(18) -0.38019(14) 0.0119(4) Uani 1 1 d . . . . .
C01L C 0.9849(3) 0.25732(18) 0.83299(14) 0.0151(4) Uani 1 1 d . . . . .
H01L H 1.082632 0.245202 0.845252 0.018 Uiso 1 1 calc R . . . .
C01M C 0.9184(3) 0.24747(18) 0.75617(14) 0.0149(4) Uani 1 1 d . . . . .
H01M H 0.972947 0.231009 0.716916 0.018 Uiso 1 1 calc R . . . .
C01N C 0.3427(3) -0.00967(18) 0.18441(14) 0.0146(4) Uani 1 1 d . . . . .
H01N H 0.237934 -0.047904 0.149336 0.018 Uiso 1 1 calc R . . . .
C01O C 0.2325(3) 0.06963(17) -0.15145(13) 0.0129(4) Uani 1 1 d . . . . .
N01P N 0.7657(3) 0.4116(2) 0.51758(19) 0.0387(7) Uani 1 1 d . . . . .
C01Q C 1.3052(4) 0.3727(2) 0.6611(2) 0.0303(6) Uani 1 1 d . . . . .
H01Q H 1.347507 0.320936 0.658473 0.036 Uiso 1 1 calc R . . . .
C01R C 1.5771(4) 0.4890(3) 0.7296(2) 0.0409(8) Uani 1 1 d . . . . .
H01B H 1.604941 0.524479 0.787242 0.061 Uiso 1 1 calc GR . . . .
H01C H 1.639811 0.530952 0.706744 0.061 Uiso 1 1 calc GR . . . .
H01D H 1.601511 0.427533 0.718157 0.061 Uiso 1 1 calc GR . . . .
C01T C 0.9049(5) 0.4706(3) 0.5859(3) 0.0560(12) Uani 1 1 d . . . . .
H01F H 0.941839 0.539218 0.589112 0.084 Uiso 1 1 calc GR . . . .
H01J H 0.991197 0.443161 0.580324 0.084 Uiso 1 1 calc GR . . . .
H01K H 0.875660 0.469483 0.634296 0.084 Uiso 1 1 calc GR . . . .
C01U C 1.3459(4) 0.5464(2) 0.7001(3) 0.0426(8) Uani 1 1 d . . . . .
H01O H 1.334485 0.556018 0.649718 0.064 Uiso 1 1 calc GR . . . .
H01P H 1.421053 0.607564 0.743237 0.064 Uiso 1 1 calc GR . . . .
H01R H 1.240771 0.530102 0.710602 0.064 Uiso 1 1 calc GR . . . .
C01V C 0.6251(5) 0.4419(4) 0.5141(3) 0.0663(15) Uani 1 1 d . . . . .
H01S H 0.585755 0.440418 0.560131 0.099 Uiso 1 1 calc GR . . . .
H01T H 0.540439 0.396327 0.465156 0.099 Uiso 1 1 calc GR . . . .
H01U H 0.654270 0.509404 0.514808 0.099 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
Sr01 Sr02 4.1523(3) 2_656 ?
Sr01 Sr02 4.2153(3) 1_455 ?
Sr01 O005 2.7557(18) 2_656 ?
Sr01 O006 2.5312(18) 2 ?
Sr01 O007 2.6760(17) 2_656 ?
Sr01 O007 2.5623(17) . ?
Sr01 O008 2.5337(18) 1_454 ?
Sr01 O00A 2.5315(18) . ?
Sr01 O00C 2.5458(16) 1_556 ?
Sr01 O00D 2.9224(19) 1_454 ?
Sr01 C00O 3.026(2) 2_656 ?
Sr01 C01C 3.060(2) 1_454 ?
Sr02 O005 2.4590(18) . ?
Sr02 O006 2.7842(18) 1_656 ?
Sr02 O009 2.4962(18) . ?
Sr02 O00B 2.4453(18) . ?
Sr02 O00C 2.5759(17) 1_656 ?
Sr02 O00D 2.4619(18) 1_554 ?
Sr02 O00E 2.520(2) . ?
Sr02 C01K 2.978(2) 1_656 ?
S003 N00G 1.615(2) . ?
S003 N00I 1.611(2) . ?
S004 N00F 1.612(2) . ?
S004 N00H 1.611(2) . ?
O005 C00O 1.267(3) . ?
O006 C01K 1.254(3) . ?
O007 C00O 1.266(3) . ?
O008 C01C 1.253(3) . ?
O009 C017 1.234(3) . ?
O00A C01J 1.255(3) . ?
O00B C01J 1.259(3) . ?
O00C C01K 1.271(3) . ?
O00D C01C 1.266(3) . ?
O00E C01Q 1.227(4) . ?
N00F H00F 0.8800 . ?
N00F C00W 1.346(3) . ?
N00G H00G 0.8800 . ?
N00G C011 1.347(3) . ?
N00H H00H 0.8800 . ?
N00H C00T 1.346(3) . ?
N00I H00I 0.8800 . ?
N00I C00L 1.347(3) . ?
N00J C01Q 1.328(4) . ?
N00J C01R 1.445(4) . ?
N00J C01U 1.459(4) . ?
C00K C00O 1.496(3) . ?
C00K C013 1.397(3) . ?
C00K C01E 1.392(3) . ?
C00L C00N 1.435(3) . ?
C00L C011 1.442(3) . ?
C00M C00N 1.480(3) . ?
C00M C00V 1.404(3) . ?
C00M C00X 1.403(3) . ?
C00N C01H 1.378(3) . ?
C00P H00P 0.9500 . ?
C00P C00Q 1.396(3) . ?
C00P C018 1.391(3) . ?
C00Q H00Q 0.9500 . ?
C00Q C01O 1.407(3) . ?
C00R H00R 0.9500 . ?
C00R C013 1.382(3) . ?
C00R C015 1.407(3) . ?
C00S C00U 1.393(3) . ?
C00S C019 1.395(3) . ?
C00S C01C 1.513(3) . ?
C00T C00W 1.446(3) . ?
C00T C01B 1.432(3) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.386(3) . ?
C00V H00V 0.9500 . ?
C00W C01F 1.434(3) . ?
C00X H00X 0.9500 . ?
C00X C019 1.397(3) . ?
C00Y C011 1.436(3) . ?
C00Y C01D 1.482(3) . ?
C00Y C01G 1.379(3) . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.390(3) . ?
C00Z C016 1.390(3) . ?
C010 H010 0.9500 . ?
C010 C018 1.394(3) . ?
C010 C01A 1.388(3) . ?
C012 H012 0.9500 . ?
C012 C01B 1.377(3) . ?
C012 C01I 1.422(3) . ?
C013 H013 0.9500 . ?
C014 C01J 1.521(3) . ?
C014 C01M 1.403(3) . ?
C015 C01B 1.481(3) . ?
C015 C01N 1.400(3) . ?
C016 H016 0.9500 . ?
C016 C01D 1.402(3) . ?
C017 H017 0.9500 . ?
C017 N01P 1.319(4) . ?
C018 C01K 1.502(3) . ?
C019 H019 0.9500 . ?
C01A H01A 0.9500 . ?
C01A C01O 1.396(3) . ?
C01D C01L 1.403(3) . ?
C01E H01E 0.9500 . ?
C01E C01N 1.390(3) . ?
C01F C01I 1.377(3) . ?
C01F C01O 1.483(3) . ?
C01G H01G 0.9500 . ?
C01G C01H 1.420(3) . ?
C01H H01H 0.9500 . ?
C01I H01I 0.9500 . ?
C01L H01L 0.9500 . ?
C01L C01M 1.387(3) . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
N01P C01T 1.449(5) . ?
N01P C01V 1.454(4) . ?
C01Q H01Q 0.9500 . ?
C01R H01B 0.9800 . ?
C01R H01C 0.9800 . ?
C01R H01D 0.9800 . ?
C01T H01F 0.9800 . ?
C01T H01J 0.9800 . ?
C01T H01K 0.9800 . ?
C01U H01O 0.9800 . ?
C01U H01P 0.9800 . ?
C01U H01R 0.9800 . ?
C01V H01S 0.9800 . ?
C01V H01T 0.9800 . ?
C01V H01U 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
Sr02 Sr01 Sr02 87.877(5) 2_656 1_455 ?
O005 Sr01 Sr02 34.81(4) 2_656 2_656 ?
O005 Sr01 Sr02 99.46(4) 2_656 1_455 ?
O005 Sr01 O00D 132.59(5) 2_656 1_454 ?
O005 Sr01 C00O 24.75(6) 2_656 2_656 ?
O005 Sr01 C01C 153.13(6) 2_656 1_454 ?
O006 Sr01 Sr02 67.51(4) 2 1_455 ?
O006 Sr01 Sr02 40.87(4) 2 2_656 ?
O006 Sr01 O005 75.12(5) 2 2_656 ?
O006 Sr01 O007 112.90(6) 2 2_656 ?
O006 Sr01 O007 82.45(6) 2 . ?
O006 Sr01 O008 95.09(6) 2 1_454 ?
O006 Sr01 O00A 159.81(6) 2 . ?
O006 Sr01 O00C 80.74(6) 2 1_556 ?
O006 Sr01 O00D 74.48(6) 2 1_454 ?
O006 Sr01 C00O 97.71(6) 2 2_656 ?
O006 Sr01 C01C 81.27(6) 2 1_454 ?
O007 Sr01 Sr02 140.99(4) 2_656 1_455 ?
O007 Sr01 Sr02 74.88(4) 2_656 2_656 ?
O007 Sr01 Sr02 83.48(4) . 2_656 ?
O007 Sr01 Sr02 142.21(4) . 1_455 ?
O007 Sr01 O005 48.13(5) 2_656 2_656 ?
O007 Sr01 O005 94.11(5) . 2_656 ?
O007 Sr01 O007 71.18(6) . 2_656 ?
O007 Sr01 O00D 116.73(5) . 1_454 ?
O007 Sr01 O00D 170.49(6) 2_656 1_454 ?
O007 Sr01 C00O 87.19(6) . 2_656 ?
O007 Sr01 C00O 24.69(6) 2_656 2_656 ?
O007 Sr01 C01C 95.35(6) . 1_454 ?
O007 Sr01 C01C 158.02(6) 2_656 1_454 ?
O008 Sr01 Sr02 81.95(4) 1_454 1_455 ?
O008 Sr01 Sr02 134.43(5) 1_454 2_656 ?
O008 Sr01 O005 168.47(6) 1_454 2_656 ?
O008 Sr01 O007 78.33(6) 1_454 . ?
O008 Sr01 O007 134.55(5) 1_454 2_656 ?
O008 Sr01 O00C 113.23(6) 1_454 1_556 ?
O008 Sr01 O00D 47.31(5) 1_454 1_454 ?
O008 Sr01 C00O 159.22(6) 1_454 2_656 ?
O008 Sr01 C01C 23.56(6) 1_454 1_454 ?
O00A Sr01 Sr02 94.24(4) . 1_455 ?
O00A Sr01 Sr02 134.58(4) . 2_656 ?
O00A Sr01 O005 100.70(6) . 2_656 ?
O00A Sr01 O007 75.42(6) . 2_656 ?
O00A Sr01 O007 117.70(6) . . ?
O00A Sr01 O008 90.58(6) . 1_454 ?
O00A Sr01 O00C 79.22(6) . 1_556 ?
O00A Sr01 O00D 95.67(6) . 1_454 ?
O00A Sr01 C00O 82.99(6) . 2_656 ?
O00A Sr01 C01C 97.02(6) . 1_454 ?
O00C Sr01 Sr02 77.14(4) 1_556 2_656 ?
O00C Sr01 Sr02 34.84(4) 1_556 1_455 ?
O00C Sr01 O005 71.76(5) 1_556 2_656 ?
O00C Sr01 O007 106.34(5) 1_556 2_656 ?
O00C Sr01 O007 160.34(6) 1_556 . ?
O00C Sr01 O00D 68.13(5) 1_556 1_454 ?
O00C Sr01 C00O 85.04(6) 1_556 2_656 ?
O00C Sr01 C01C 92.11(6) 1_556 1_454 ?
O00D Sr01 Sr02 34.73(4) 1_454 1_455 ?
O00D Sr01 Sr02 110.35(4) 1_454 2_656 ?
O00D Sr01 C00O 152.82(6) 1_454 2_656 ?
O00D Sr01 C01C 24.29(6) 1_454 1_454 ?
C00O Sr01 Sr02 118.12(4) 2_656 1_455 ?
C00O Sr01 Sr02 56.89(5) 2_656 2_656 ?
C00O Sr01 C01C 177.10(6) 2_656 1_454 ?
C01C Sr01 Sr02 58.99(5) 1_454 1_455 ?
C01C Sr01 Sr02 121.95(5) 1_454 2_656 ?
Sr01 Sr02 Sr01 92.124(5) 2_656 1_655 ?
O005 Sr02 Sr01 39.77(4) . 2_656 ?
O005 Sr02 Sr01 104.28(4) . 1_655 ?
O005 Sr02 O006 75.71(6) . 1_656 ?
O005 Sr02 O009 85.87(6) . . ?
O005 Sr02 O00C 112.27(6) . 1_656 ?
O005 Sr02 O00D 102.65(6) . 1_554 ?
O005 Sr02 O00E 169.15(6) . . ?
O005 Sr02 C01K 97.99(6) . 1_656 ?
O006 Sr02 Sr01 36.50(4) 1_656 2_656 ?
O006 Sr02 Sr01 72.99(4) 1_656 1_655 ?
O006 Sr02 C01K 24.84(6) 1_656 1_656 ?
O009 Sr02 Sr01 128.31(4) . 1_655 ?
O009 Sr02 Sr01 121.75(5) . 2_656 ?
O009 Sr02 O006 155.41(6) . 1_656 ?
O009 Sr02 O00C 156.04(6) . 1_656 ?
O009 Sr02 O00E 86.16(7) . . ?
O009 Sr02 C01K 173.42(6) . 1_656 ?
O00B Sr02 Sr01 146.70(4) . 1_655 ?
O00B Sr02 Sr01 76.28(5) . 2_656 ?
O00B Sr02 O005 86.73(6) . . ?
O00B Sr02 O006 79.74(6) . 1_656 ?
O00B Sr02 O009 83.12(6) . . ?
O00B Sr02 O00C 112.34(6) . 1_656 ?
O00B Sr02 O00D 164.93(7) . 1_554 ?
O00B Sr02 O00E 85.02(7) . . ?
O00B Sr02 C01K 91.75(6) . 1_656 ?
O00C Sr02 Sr01 34.38(4) 1_656 1_655 ?
O00C Sr02 Sr01 80.83(4) 1_656 2_656 ?
O00C Sr02 O006 48.54(5) 1_656 1_656 ?
O00C Sr02 C01K 25.14(6) 1_656 1_656 ?
O00D Sr02 Sr01 118.43(5) 1_554 2_656 ?
O00D Sr02 Sr01 42.55(4) 1_554 1_655 ?
O00D Sr02 O006 113.79(6) 1_554 1_656 ?
O00D Sr02 O009 85.79(6) 1_554 . ?
O00D Sr02 O00C 75.30(6) 1_554 1_656 ?
O00D Sr02 O00E 84.07(7) 1_554 . ?
O00D Sr02 C01K 98.49(6) 1_554 1_656 ?
O00E Sr02 Sr01 143.30(6) . 2_656 ?
O00E Sr02 Sr01 86.45(5) . 1_655 ?
O00E Sr02 O006 109.62(7) . 1_656 ?
O00E Sr02 O00C 77.50(6) . 1_656 ?
O00E Sr02 C01K 89.31(7) . 1_656 ?
C01K Sr02 Sr01 55.99(4) 1_656 1_655 ?
C01K Sr02 Sr01 60.50(5) 1_656 2_656 ?
N00I S003 N00G 101.16(11) . . ?
N00H S004 N00F 101.24(11) . . ?
Sr02 O005 Sr01 105.41(6) . 2_656 ?
C00O O005 Sr01 89.65(14) . 2_656 ?
C00O O005 Sr02 143.68(15) . . ?
Sr01 O006 Sr02 102.64(6) 2 1_454 ?
C01K O006 Sr01 159.70(16) . 2 ?
C01K O006 Sr02 86.27(14) . 1_454 ?
Sr01 O007 Sr01 108.82(6) . 2_656 ?
C00O O007 Sr01 93.31(13) . 2_656 ?
C00O O007 Sr01 124.37(15) . . ?
C01C O008 Sr01 102.50(15) . 1_656 ?
C017 O009 Sr02 131.01(18) . . ?
C01J O00A Sr01 116.70(15) . . ?
C01J O00B Sr02 167.12(17) . . ?
Sr01 O00C Sr02 110.78(6) 1_554 1_454 ?
C01K O00C Sr01 134.02(15) . 1_554 ?
C01K O00C Sr02 95.42(13) . 1_454 ?
Sr02 O00D Sr01 102.72(6) 1_556 1_656 ?
C01C O00D Sr01 83.95(14) . 1_656 ?
C01C O00D Sr02 172.35(17) . 1_556 ?
C01Q O00E Sr02 130.3(2) . . ?
S004 N00F H00F 126.8 . . ?
C00W N00F S004 106.44(17) . . ?
C00W N00F H00F 126.8 . . ?
S003 N00G H00G 126.8 . . ?
C011 N00G S003 106.49(16) . . ?
C011 N00G H00G 126.8 . . ?
S004 N00H H00H 126.7 . . ?
C00T N00H S004 106.67(16) . . ?
C00T N00H H00H 126.7 . . ?
S003 N00I H00I 126.8 . . ?
C00L N00I S003 106.45(17) . . ?
C00L N00I H00I 126.8 . . ?
C01Q N00J C01R 122.1(3) . . ?
C01Q N00J C01U 119.0(3) . . ?
C01R N00J C01U 118.9(3) . . ?
C013 C00K C00O 121.0(2) . . ?
C01E C00K C00O 119.5(2) . . ?
C01E C00K C013 119.4(2) . . ?
N00I C00L C00N 125.7(2) . . ?
N00I C00L C011 113.1(2) . . ?
C00N C00L C011 121.2(2) . . ?
C00V C00M C00N 119.2(2) . . ?
C00X C00M C00N 122.3(2) . . ?
C00X C00M C00V 118.5(2) . . ?
C00L C00N C00M 122.9(2) . . ?
C01H C00N C00L 115.6(2) . . ?
C01H C00N C00M 121.5(2) . . ?
O005 C00O Sr01 65.59(12) . 2_656 ?
O005 C00O C00K 119.1(2) . . ?
O007 C00O Sr01 62.00(12) . 2_656 ?
O007 C00O O005 122.1(2) . . ?
O007 C00O C00K 118.7(2) . . ?
C00K C00O Sr01 152.32(15) . 2_656 ?
C00Q C00P H00P 120.1 . . ?
C018 C00P H00P 120.1 . . ?
C018 C00P C00Q 119.8(2) . . ?
C00P C00Q H00Q 119.7 . . ?
C00P C00Q C01O 120.5(2) . . ?
C01O C00Q H00Q 119.7 . . ?
C013 C00R H00R 119.6 . . ?
C013 C00R C015 120.9(2) . . ?
C015 C00R H00R 119.6 . . ?
C00U C00S C019 119.7(2) . . ?
C00U C00S C01C 118.6(2) . . ?
C019 C00S C01C 121.7(2) . . ?
N00H C00T C00W 112.6(2) . . ?
N00H C00T C01B 125.9(2) . . ?
C01B C00T C00W 121.3(2) . . ?
C00S C00U H00U 119.9 . . ?
C00V C00U C00S 120.3(2) . . ?
C00V C00U H00U 119.9 . . ?
C00M C00V H00V 119.6 . . ?
C00U C00V C00M 120.9(2) . . ?
C00U C00V H00V 119.6 . . ?
N00F C00W C00T 113.0(2) . . ?
N00F C00W C01F 125.7(2) . . ?
C01F C00W C00T 121.2(2) . . ?
C00M C00X H00X 119.7 . . ?
C019 C00X C00M 120.5(2) . . ?
C019 C00X H00X 119.7 . . ?
C011 C00Y C01D 123.3(2) . . ?
C01G C00Y C011 115.7(2) . . ?
C01G C00Y C01D 121.0(2) . . ?
C014 C00Z H00Z 119.4 . . ?
C016 C00Z H00Z 119.4 . . ?
C016 C00Z C014 121.2(2) . . ?
C018 C010 H010 119.8 . . ?
C01A C010 H010 119.8 . . ?
C01A C010 C018 120.4(2) . . ?
N00G C011 C00L 112.8(2) . . ?
N00G C011 C00Y 126.0(2) . . ?
C00Y C011 C00L 121.1(2) . . ?
C01B C012 H012 118.2 . . ?
C01B C012 C01I 123.6(2) . . ?
C01I C012 H012 118.2 . . ?
C00K C013 H013 119.9 . . ?
C00R C013 C00K 120.3(2) . . ?
C00R C013 H013 119.9 . . ?
C00Z C014 C01J 120.8(2) . . ?
C00Z C014 C01M 118.5(2) . . ?
C01M C014 C01J 120.6(2) . . ?
C00R C015 C01B 122.3(2) . . ?
C01N C015 C00R 118.3(2) . . ?
C01N C015 C01B 119.4(2) . . ?
C00Z C016 H016 119.7 . . ?
C00Z C016 C01D 120.6(2) . . ?
C01D C016 H016 119.7 . . ?
O009 C017 H017 117.7 . . ?
O009 C017 N01P 124.6(3) . . ?
N01P C017 H017 117.7 . . ?
C00P C018 C010 119.9(2) . . ?
C00P C018 C01K 120.5(2) . . ?
C010 C018 C01K 119.6(2) . . ?
C00S C019 C00X 120.1(2) . . ?
C00S C019 H019 119.9 . . ?
C00X C019 H019 119.9 . . ?
C010 C01A H01A 119.7 . . ?
C010 C01A C01O 120.6(2) . . ?
C01O C01A H01A 119.7 . . ?
C00T C01B C015 122.7(2) . . ?
C012 C01B C00T 115.2(2) . . ?
C012 C01B C015 122.0(2) . . ?
O008 C01C Sr01 53.94(12) . 1_656 ?
O008 C01C O00D 123.5(2) . . ?
O008 C01C C00S 117.7(2) . . ?
O00D C01C Sr01 71.76(13) . 1_656 ?
O00D C01C C00S 118.7(2) . . ?
C00S C01C Sr01 159.22(17) . 1_656 ?
C016 C01D C00Y 121.3(2) . . ?
C016 C01D C01L 118.1(2) . . ?
C01L C01D C00Y 120.5(2) . . ?
C00K C01E H01E 119.8 . . ?
C01N C01E C00K 120.3(2) . . ?
C01N C01E H01E 119.8 . . ?
C00W C01F C01O 121.9(2) . . ?
C01I C01F C00W 115.5(2) . . ?
C01I C01F C01O 122.6(2) . . ?
C00Y C01G H01G 118.5 . . ?
C00Y C01G C01H 123.0(2) . . ?
C01H C01G H01G 118.5 . . ?
C00N C01H C01G 123.3(2) . . ?
C00N C01H H01H 118.4 . . ?
C01G C01H H01H 118.4 . . ?
C012 C01I H01I 118.5 . . ?
C01F C01I C012 123.1(2) . . ?
C01F C01I H01I 118.5 . . ?
O00A C01J O00B 125.3(2) . . ?
O00A C01J C014 116.8(2) . . ?
O00B C01J C014 117.8(2) . . ?
O006 C01K Sr02 68.89(13) . 1_454 ?
O006 C01K O00C 122.3(2) . . ?
O006 C01K C018 119.9(2) . . ?
O00C C01K Sr02 59.44(12) . 1_454 ?
O00C C01K C018 117.6(2) . . ?
C018 C01K Sr02 149.67(16) . 1_454 ?
C01D C01L H01L 119.5 . . ?
C01M C01L C01D 121.1(2) . . ?
C01M C01L H01L 119.5 . . ?
C014 C01M H01M 119.8 . . ?
C01L C01M C014 120.5(2) . . ?
C01L C01M H01M 119.8 . . ?
C015 C01N H01N 119.6 . . ?
C01E C01N C015 120.8(2) . . ?
C01E C01N H01N 119.6 . . ?
C00Q C01O C01F 120.3(2) . . ?
C01A C01O C00Q 118.8(2) . . ?
C01A C01O C01F 120.9(2) . . ?
C017 N01P C01T 121.4(3) . . ?
C017 N01P C01V 120.7(3) . . ?
C01T N01P C01V 117.7(3) . . ?
O00E C01Q N00J 124.5(3) . . ?
O00E C01Q H01Q 117.8 . . ?
N00J C01Q H01Q 117.8 . . ?
N00J C01R H01B 109.5 . . ?
N00J C01R H01C 109.5 . . ?
N00J C01R H01D 109.5 . . ?
H01B C01R H01C 109.5 . . ?
H01B C01R H01D 109.5 . . ?
H01C C01R H01D 109.5 . . ?
N01P C01T H01F 109.5 . . ?
N01P C01T H01J 109.5 . . ?
N01P C01T H01K 109.5 . . ?
H01F C01T H01J 109.5 . . ?
H01F C01T H01K 109.5 . . ?
H01J C01T H01K 109.5 . . ?
N00J C01U H01O 109.5 . . ?
N00J C01U H01P 109.5 . . ?
N00J C01U H01R 109.5 . . ?
H01O C01U H01P 109.5 . . ?
H01O C01U H01R 109.5 . . ?
H01P C01U H01R 109.5 . . ?
N01P C01V H01S 109.5 . . ?
N01P C01V H01T 109.5 . . ?
N01P C01V H01U 109.5 . . ?
H01S C01V H01T 109.5 . . ?
H01S C01V H01U 109.5 . . ?
H01T C01V H01U 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
Sr01 O005 C00O O007 26.8(2) 2_656 . . . ?
Sr01 O005 C00O C00K -149.36(19) 2_656 . . . ?
Sr01 O006 C01K Sr02 117.1(4) 2 . . 1_454 ?
Sr01 O006 C01K O00C 89.8(5) 2 . . . ?
Sr01 O006 C01K C018 -95.2(5) 2 . . . ?
Sr01 O007 C00O Sr01 115.53(14) . . . 2_656 ?
Sr01 O007 C00O O005 87.8(2) . . . . ?
Sr01 O007 C00O O005 -27.7(2) 2_656 . . . ?
Sr01 O007 C00O C00K -96.0(2) . . . . ?
Sr01 O007 C00O C00K 148.46(18) 2_656 . . . ?
Sr01 O008 C01C O00D 19.1(3) 1_656 . . . ?
Sr01 O008 C01C C00S -157.51(18) 1_656 . . . ?
Sr01 O00A C01J O00B 45.3(3) . . . . ?
Sr01 O00A C01J C014 -133.46(17) . . . . ?
Sr01 O00C C01K Sr02 -125.9(2) 1_554 . . 1_454 ?
Sr01 O00C C01K O006 -96.2(3) 1_554 . . . ?
Sr01 O00C C01K C018 88.7(3) 1_554 . . . ?
Sr01 O00D C01C O008 -16.1(2) 1_656 . . . ?
Sr01 O00D C01C C00S 160.4(2) 1_656 . . . ?
Sr02 O005 C00O Sr01 -116.1(2) . . . 2_656 ?
Sr02 O005 C00O O007 -89.3(3) . . . . ?
Sr02 O005 C00O C00K 94.5(3) . . . . ?
Sr02 O006 C01K O00C -27.3(2) 1_454 . . . ?
Sr02 O006 C01K C018 147.70(19) 1_454 . . . ?
Sr02 O009 C017 N01P 87.4(4) . . . . ?
Sr02 O00B C01J O00A -156.1(6) . . . . ?
Sr02 O00B C01J C014 22.7(9) . . . . ?
Sr02 O00C C01K O006 29.8(2) 1_454 . . . ?
Sr02 O00C C01K C018 -145.32(17) 1_454 . . . ?
Sr02 O00E C01Q N00J 155.3(3) . . . . ?
S003 N00G C011 C00L 0.8(2) . . . . ?
S003 N00G C011 C00Y -176.10(19) . . . . ?
S003 N00I C00L C00N 176.30(19) . . . . ?
S003 N00I C00L C011 -0.4(2) . . . . ?
S004 N00F C00W C00T 0.5(2) . . . . ?
S004 N00F C00W C01F 177.05(18) . . . . ?
S004 N00H C00T C00W 0.5(2) . . . . ?
S004 N00H C00T C01B -176.09(19) . . . . ?
O009 C017 N01P C01T -4.5(6) . . . . ?
O009 C017 N01P C01V -179.7(4) . . . . ?
N00F S004 N00H C00T -0.16(19) . . . . ?
N00F C00W C01F C01I -175.9(2) . . . . ?
N00F C00W C01F C01O 3.2(3) . . . . ?
N00G S003 N00I C00L 0.75(18) . . . . ?
N00H S004 N00F C00W -0.23(19) . . . . ?
N00H C00T C00W N00F -0.7(3) . . . . ?
N00H C00T C00W C01F -177.4(2) . . . . ?
N00H C00T C01B C012 177.1(2) . . . . ?
N00H C00T C01B C015 -0.1(4) . . . . ?
N00I S003 N00G C011 -0.92(18) . . . . ?
N00I C00L C00N C00M 6.6(4) . . . . ?
N00I C00L C00N C01H -173.7(2) . . . . ?
N00I C00L C011 N00G -0.3(3) . . . . ?
N00I C00L C011 C00Y 176.8(2) . . . . ?
C00K C01E C01N C015 -1.3(4) . . . . ?
C00L C00N C01H C01G -2.2(3) . . . . ?
C00M C00N C01H C01G 177.4(2) . . . . ?
C00M C00X C019 C00S 1.6(4) . . . . ?
C00N C00L C011 N00G -177.1(2) . . . . ?
C00N C00L C011 C00Y -0.1(3) . . . . ?
C00N C00M C00V C00U -177.1(2) . . . . ?
C00N C00M C00X C019 175.9(2) . . . . ?
C00O C00K C013 C00R 179.1(2) . . . . ?
C00O C00K C01E C01N -177.7(2) . . . . ?
C00P C00Q C01O C01A -0.7(3) . . . . ?
C00P C00Q C01O C01F -179.4(2) . . . . ?
C00P C018 C01K Sr02 106.5(3) . . . 1_454 ?
C00P C018 C01K O006 7.3(3) . . . . ?
C00P C018 C01K O00C -177.5(2) . . . . ?
C00Q C00P C018 C010 -0.2(3) . . . . ?
C00Q C00P C018 C01K -178.8(2) . . . . ?
C00R C015 C01B C00T -33.4(3) . . . . ?
C00R C015 C01B C012 149.6(2) . . . . ?
C00R C015 C01N C01E 0.1(3) . . . . ?
C00S C00U C00V C00M 0.8(4) . . . . ?
C00T C00W C01F C01I 0.4(3) . . . . ?
C00T C00W C01F C01O 179.5(2) . . . . ?
C00U C00S C019 C00X 0.2(4) . . . . ?
C00U C00S C01C Sr01 -50.8(5) . . . 1_656 ?
C00U C00S C01C O008 9.9(3) . . . . ?
C00U C00S C01C O00D -166.8(2) . . . . ?
C00V C00M C00N C00L -143.1(2) . . . . ?
C00V C00M C00N C01H 37.2(3) . . . . ?
C00V C00M C00X C019 -2.2(4) . . . . ?
C00W C00T C01B C012 0.8(3) . . . . ?
C00W C00T C01B C015 -176.4(2) . . . . ?
C00W C01F C01I C012 -0.4(3) . . . . ?
C00W C01F C01O C00Q -146.0(2) . . . . ?
C00W C01F C01O C01A 35.4(3) . . . . ?
C00X C00M C00N C00L 38.8(3) . . . . ?
C00X C00M C00N C01H -140.8(2) . . . . ?
C00X C00M C00V C00U 1.0(4) . . . . ?
C00Y C01D C01L C01M 175.0(2) . . . . ?
C00Y C01G C01H C00N -1.0(4) . . . . ?
C00Z C014 C01J O00A -10.4(3) . . . . ?
C00Z C014 C01J O00B 170.7(2) . . . . ?
C00Z C014 C01M C01L 3.6(4) . . . . ?
C00Z C016 C01D C00Y -173.1(2) . . . . ?
C00Z C016 C01D C01L 3.0(4) . . . . ?
C010 C018 C01K Sr02 -72.1(4) . . . 1_454 ?
C010 C018 C01K O006 -171.3(2) . . . . ?
C010 C018 C01K O00C 3.9(3) . . . . ?
C010 C01A C01O C00Q -0.5(3) . . . . ?
C010 C01A C01O C01F 178.2(2) . . . . ?
C011 C00L C00N C00M -177.0(2) . . . . ?
C011 C00L C00N C01H 2.7(3) . . . . ?
C011 C00Y C01D C016 -38.7(3) . . . . ?
C011 C00Y C01D C01L 145.3(2) . . . . ?
C011 C00Y C01G C01H 3.6(3) . . . . ?
C013 C00K C00O Sr01 -111.1(3) . . . 2_656 ?
C013 C00K C00O O005 -18.7(3) . . . . ?
C013 C00K C00O O007 165.0(2) . . . . ?
C013 C00K C01E C01N 1.0(3) . . . . ?
C013 C00R C015 C01B -179.2(2) . . . . ?
C013 C00R C015 C01N 1.4(3) . . . . ?
C014 C00Z C016 C01D -1.5(4) . . . . ?
C015 C00R C013 C00K -1.7(4) . . . . ?
C016 C00Z C014 C01J 174.9(2) . . . . ?
C016 C00Z C014 C01M -1.8(4) . . . . ?
C016 C01D C01L C01M -1.1(4) . . . . ?
C018 C00P C00Q C01O 1.1(3) . . . . ?
C018 C010 C01A C01O 1.3(4) . . . . ?
C019 C00S C00U C00V -1.4(4) . . . . ?
C019 C00S C01C Sr01 126.1(4) . . . 1_656 ?
C019 C00S C01C O008 -173.2(2) . . . . ?
C019 C00S C01C O00D 10.1(4) . . . . ?
C01A C010 C018 C00P -1.0(4) . . . . ?
C01A C010 C018 C01K 177.6(2) . . . . ?
C01B C00T C00W N00F 176.1(2) . . . . ?
C01B C00T C00W C01F -0.6(3) . . . . ?
C01B C012 C01I C01F 0.7(4) . . . . ?
C01B C015 C01N C01E -179.3(2) . . . . ?
C01C C00S C00U C00V 175.5(2) . . . . ?
C01C C00S C019 C00X -176.6(2) . . . . ?
C01D C00Y C011 N00G -8.1(4) . . . . ?
C01D C00Y C011 C00L 175.2(2) . . . . ?
C01D C00Y C01G C01H -174.7(2) . . . . ?
C01D C01L C01M C014 -2.2(4) . . . . ?
C01E C00K C00O Sr01 67.5(4) . . . 2_656 ?
C01E C00K C00O O005 160.0(2) . . . . ?
C01E C00K C00O O007 -16.3(3) . . . . ?
C01E C00K C013 C00R 0.4(3) . . . . ?
C01G C00Y C011 N00G 173.6(2) . . . . ?
C01G C00Y C011 C00L -3.1(3) . . . . ?
C01G C00Y C01D C016 139.5(2) . . . . ?
C01G C00Y C01D C01L -36.5(3) . . . . ?
C01I C012 C01B C00T -0.9(3) . . . . ?
C01I C012 C01B C015 176.3(2) . . . . ?
C01I C01F C01O C00Q 33.0(3) . . . . ?
C01I C01F C01O C01A -145.6(2) . . . . ?
C01J C014 C01M C01L -173.0(2) . . . . ?
C01M C014 C01J O00A 166.2(2) . . . . ?
C01M C014 C01J O00B -12.7(3) . . . . ?
C01N C015 C01B C00T 146.0(2) . . . . ?
C01N C015 C01B C012 -31.0(3) . . . . ?
C01O C01F C01I C012 -179.5(2) . . . . ?
C01R N00J C01Q O00E 178.3(3) . . . . ?
C01U N00J C01Q O00E 0.1(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 144.3 50.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.841
_oxdiff_exptl_absorpt_empirical_full_min 0.432
