# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2130931'
loop_
_audit_author_name
_audit_author_address
'Mo zongwen'
;Wuyi university
China
;
_audit_update_record             
;
2022-01-06 deposited with the CCDC.	2022-03-29 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H31 N4 O11 Sr2, C2 H8 N, 2(C4 H9 N O)'
_chemical_formula_sum            'C60 H57 N7 O13 Sr2'
_chemical_formula_weight         1259.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Sr C H O N'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.67080(4)
_cell_length_b                   26.58541(16)
_cell_length_c                   29.55061(17)
_cell_angle_alpha                90
_cell_angle_beta                 96.5378(5)
_cell_angle_gamma                90
_cell_volume                     5987.11(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32600
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.5200
_cell_measurement_theta_min      3.4130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.913
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            47414
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.764
_diffrn_reflns_theta_min         3.325
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00  30.00   0.50    0.06    --  -47.07  19.00  60.00  110
  2  ω    -25.00  26.00   0.50    0.06    --  -47.07  19.00 -60.00  102
  3  ω    -50.00 -18.00   0.50    0.23    --  -88.50  45.00  90.00   64
  4  ω    -47.00 -15.00   0.50    0.23    --  -88.50  45.00 150.00   64
  5  ω    -51.00 -26.00   0.50    0.23    --  -88.50  45.00 120.00   50
  6  ω    -51.00 -15.00   0.50    0.23    --  -88.50  45.00  30.00   72
  7  ω    -76.00 -51.00   0.50    0.23    --  -88.50 128.00 -73.00   50
  8  ω    -87.00 -55.00   0.50    0.06    --  -47.07 128.00 -73.00   64
  9  ω    -85.00 -23.00   0.50    0.23    --  -88.50 125.00 -90.00  124
 10  ω    -51.00 -26.00   0.50    0.23    --  -88.50  45.00-120.00   50
 11  ω   -118.00 -72.00   0.50    0.06    --  -47.07-128.00-148.00   92
 12  ω   -116.00 -82.00   0.50    0.06    --  -47.07-125.00 -30.00   68
 13  ω   -120.00 -82.00   0.50    0.06    --  -47.07-143.00  41.00   76
 14  ω     43.00  68.00   0.50    0.06    --   47.07-128.00-148.00   50
 15  ω     89.00 114.00   0.50    0.23    --  108.74-128.00-148.00   50
 16  ω     57.00 106.00   0.50    0.23    --  108.74-125.00 -30.00   98
 17  ω     92.00 125.00   0.50    0.23    --  108.74-143.00  41.00   66
 18  ω     56.00  88.00   0.50    0.23    --  108.74-143.00  41.00   64
 19  ω     54.00 101.00   0.50    0.23    --  108.74 -77.00  30.00   94
 20  ω     51.00  76.00   0.50    0.06    --   47.07-143.00  41.00   50
 21  ω     36.00 107.00   0.50    0.23    --  108.74-104.00 173.43  142
 22  ω    121.00 178.00   0.50    0.23    --  108.74  45.00 -90.00  114
 23  ω    114.00 174.00   0.50    0.23    --  108.74  45.00-150.00  120
 24  ω     98.00 129.00   0.50    0.23    --  108.74 128.00 -73.00   62
 25  ω    103.00 128.00   0.50    0.23    --  108.74 143.00  96.00   50
 26  ω     95.00 167.00   0.50    0.23    --  108.74 125.00 150.00  144
 27  ω     38.00  63.00   0.50    0.23    --  108.74 -61.00-150.00   50
 28  ω     54.00 112.00   0.50    0.23    --  108.74-125.00-120.00  116
 29  ω   -135.00 -70.00   0.50    0.23    --  -88.50-143.00  41.00  130
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0177588000
_diffrn_orient_matrix_UB_12      0.0205203000
_diffrn_orient_matrix_UB_13      -0.0490809000
_diffrn_orient_matrix_UB_21      -0.0049296000
_diffrn_orient_matrix_UB_22      0.0541000000
_diffrn_orient_matrix_UB_23      0.0184616000
_diffrn_orient_matrix_UB_31      0.2012910000
_diffrn_orient_matrix_UB_32      0.0031169000
_diffrn_orient_matrix_UB_33      0.0021256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11011
_reflns_number_total             12013
_reflns_odcompleteness_completeness 99.37
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         12013
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.093
_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)+(0.0583P)²+4.6255P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1073
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 C023-C7
 1.5 with sigma of 0.02
 N022-C1
 1.47 with sigma of 0.02
 N022-C6
 1.47 with sigma of 0.02
 C023-O01W
 1.21 with sigma of 0.02
 C023-N022
 1.47 with sigma of 0.02
 C5-O01Z
 1.47 with sigma of 0.02
 N020-C021
 1.5 with sigma of 0.02
 N020-C025
 1.21 with sigma of 0.02
 C5-N020
 1.47 with sigma of 0.02
 C9-C5
 1.47 with sigma of 0.02
3. Rigid bond restraints
 C6, N022
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00L, Sr02, C021, C025, C6, N022
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(N022) \\sim Ueq, Uanis(C023) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(O01W)
\\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O01Z) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C021)
\\sim Ueq, Uanis(N020) \\sim Ueq, Uanis(C025) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5.a Riding coordinates:
 C1(H1A,H1B,H1C), C7(H7A,H7B,H7C)
5.b Rotating group:
 O00L(H00A,H00B)
5.c Secondary CH2 refined with riding coordinates:
 N01V(H01G,H01V)
5.d Aromatic/amide H refined with riding coordinates:
 N009(H009), N00D(H00D), C00P(H00P), C00T(H00T), C00V(H00V), C010(H010),
 C015(H015), C016(H016), C017(H017), C01A(H01A), C01C(H01C), C01E(H01E),
 C01H(H01H), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U)
5.e Idealised Me refined as rotating group:
 C01X(H01B,H01D,H01F), C01Y(H01W,H01X,H01Y), C021(H02A,H02B,H02C), C024(H02G,
 H02H,H02I), C025(H02D,H02E,H02F), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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 0.55188(2) 0.16887(2) 0.26725(2) 0.02531(7) Uani 1 1 d . . . . .
Sr02 Sr 0.07322(2) 0.20913(2) 0.26996(2) 0.03123(7) Uani 1 1 d . U . . .
O003 O 0.2762(2) 0.20851(7) 0.20754(6) 0.0369(4) Uani 1 1 d . . . . .
O004 O -0.7574(2) 0.63030(6) 0.21487(6) 0.0325(3) Uani 1 1 d . . . . .
O005 O 1.6558(2) 0.64831(7) 0.26683(6) 0.0374(4) Uani 1 1 d . . . . .
O006 O 0.4011(2) 0.23742(7) 0.30590(7) 0.0441(4) Uani 1 1 d . . . . .
O007 O 0.8178(2) 0.19493(8) 0.32005(6) 0.0440(4) Uani 1 1 d . . . . .
N008 N -0.0938(3) 0.46496(8) 0.05576(7) 0.0324(4) Uani 1 1 d . . . . .
N009 N 1.0279(2) 0.47980(8) 0.43286(6) 0.0304(4) Uani 1 1 d . . . . .
H009 H 1.019232 0.487378 0.460807 0.036 Uiso 1 1 calc R U . . .
O00A O 1.8864(2) 0.60608(8) 0.29772(7) 0.0468(5) Uani 1 1 d . . . . .
O00B O -0.9870(2) 0.60158(9) 0.17049(8) 0.0544(6) Uani 1 1 d . . . . .
N00C N 1.2170(3) 0.54406(8) 0.50140(7) 0.0324(4) Uani 1 1 d . . . . .
N00D N 0.1949(3) 0.44796(7) 0.00237(7) 0.0315(4) Uani 1 1 d . . . . .
H00D H 0.112288 0.469898 0.001735 0.038 Uiso 1 1 calc R U . . .
O00E O 0.5437(2) 0.23787(9) 0.20716(9) 0.0633(7) Uani 1 1 d . . . . .
O00F O 1.0595(3) 0.20490(12) 0.36531(9) 0.0727(8) Uani 1 1 d . . . . .
C00G C 0.9200(3) 0.44719(9) 0.40691(8) 0.0309(5) Uani 1 1 d . . . . .
O00H O 0.1980(3) 0.29561(9) 0.29086(11) 0.0762(9) Uani 1 1 d . . . . .
C00I C 0.7760(3) 0.42170(9) 0.42048(8) 0.0318(5) Uani 1 1 d . . . . .
C00J C -0.2308(3) 0.48277(9) 0.07727(8) 0.0332(5) Uani 1 1 d . . . . .
C00K C 1.1517(3) 0.49844(9) 0.40740(8) 0.0304(5) Uani 1 1 d . . . . .
O00L O -0.1267(3) 0.27133(10) 0.22600(12) 0.0793(9) Uani 1 1 d . U . . .
H00A H -0.229603 0.259023 0.221133 0.119 Uiso 1 1 d R U . . .
H00B H -0.138516 0.297071 0.242500 0.119 Uiso 1 1 d R U . . .
C00M C 1.3990(3) 0.55075(9) 0.38778(8) 0.0313(5) Uani 1 1 d . . . . .
C00N C 1.6127(3) 0.59152(9) 0.32644(8) 0.0310(5) Uani 1 1 d . . . . .
C00O C -0.8251(3) 0.60437(9) 0.18128(8) 0.0316(5) Uani 1 1 d . . . . .
C00P C -0.5221(3) 0.57976(10) 0.16613(8) 0.0341(5) Uani 1 1 d . . . . .
H00P H -0.479510 0.593932 0.193985 0.041 Uiso 1 1 calc R U . . .
C00Q C 0.4663(3) 0.32088(10) 0.33179(9) 0.0370(5) Uani 1 1 d . . . . .
C00R C 1.2843(3) 0.53273(9) 0.42219(8) 0.0312(5) Uani 1 1 d . . . . .
C00S C 1.7266(3) 0.61667(9) 0.29486(8) 0.0299(5) Uani 1 1 d . . . . .
C00T C -0.4059(3) 0.56083(10) 0.13789(8) 0.0353(5) Uani 1 1 d . . . . .
H00T H -0.285860 0.562496 0.146894 0.042 Uiso 1 1 calc R U . . .
C00U C -0.3363(3) 0.52441(9) 0.06458(8) 0.0323(5) Uani 1 1 d . . . . .
C00V C 1.1200(3) 0.47627(10) 0.36310(8) 0.0359(5) Uani 1 1 d . . . . .
H00V H 1.184550 0.482106 0.338823 0.043 Uiso 1 1 calc R U . . .
C00W C -0.7015(3) 0.57778(9) 0.15322(8) 0.0310(5) Uani 1 1 d . . . . .
C00X C 0.3162(3) 0.28065(10) 0.16194(9) 0.0380(5) Uani 1 1 d . . . . .
C00Y C -0.4668(3) 0.53934(9) 0.09616(8) 0.0323(5) Uani 1 1 d . . . . .
C00Z C 0.6734(3) 0.38826(9) 0.38675(8) 0.0338(5) Uani 1 1 d . . . . .
C010 C 0.6428(3) 0.31160(10) 0.34278(10) 0.0425(6) Uani 1 1 d . . . . .
H010 H 0.692789 0.282833 0.331823 0.051 Uiso 1 1 calc R U . . .
C011 C -0.0187(3) 0.42404(10) 0.07904(8) 0.0352(5) Uani 1 1 d . . . . .
C012 C 1.2845(3) 0.57445(9) 0.53657(8) 0.0339(5) Uani 1 1 d . . . . .
C013 C 0.3831(3) 0.23960(10) 0.19464(9) 0.0388(6) Uani 1 1 d . . . . .
C014 C 0.3198(3) 0.44444(9) -0.02687(8) 0.0336(5) Uani 1 1 d . . . . .
C015 C 0.9795(3) 0.44528(10) 0.36268(8) 0.0369(5) Uani 1 1 d . . . . .
H015 H 0.930413 0.426195 0.338094 0.044 Uiso 1 1 calc R U . . .
C016 C 1.3258(3) 0.57825(10) 0.35031(9) 0.0387(6) Uani 1 1 d . . . . .
H016 H 1.205010 0.582975 0.345526 0.046 Uiso 1 1 calc R U . . .
C017 C 0.7467(3) 0.34514(10) 0.37025(10) 0.0412(6) Uani 1 1 d . . . . .
H017 H 0.865674 0.338627 0.377581 0.049 Uiso 1 1 calc R U . . .
C018 C 1.3122(3) 0.55373(9) 0.46579(8) 0.0347(5) Uani 1 1 d . . . . .
C019 C 0.1938(3) 0.35649(10) 0.10072(9) 0.0380(5) Uani 1 1 d . . . . .
C01A C 1.5793(3) 0.54245(10) 0.39343(9) 0.0359(5) Uani 1 1 d . . . . .
H01A H 1.629293 0.523429 0.417967 0.043 Uiso 1 1 calc R U . . .
C01B C 0.1302(3) 0.39815(9) 0.06902(8) 0.0356(5) Uani 1 1 d . . . . .
C01C C 1.6852(3) 0.56230(10) 0.36278(9) 0.0354(5) Uani 1 1 d . . . . .
H01C H 1.805250 0.556015 0.366582 0.043 Uiso 1 1 calc R U . . .
C01D C 0.2277(3) 0.40962(9) 0.03282(8) 0.0348(5) Uani 1 1 d . . . . .
C01E C 1.4318(3) 0.59865(11) 0.32006(9) 0.0384(6) Uani 1 1 d . . . . .
H01E H 1.381615 0.617273 0.295282 0.046 Uiso 1 1 calc R U . . .
C01F C 0.3470(3) 0.28242(10) 0.30724(10) 0.0423(6) Uani 1 1 d . . . . .
C01G C 0.8980(4) 0.19671(12) 0.35898(9) 0.0452(6) Uani 1 1 d . . . . .
C01H C -0.6472(3) 0.53492(11) 0.08429(9) 0.0416(6) Uani 1 1 d . . . . .
H01H H -0.689855 0.519093 0.057213 0.050 Uiso 1 1 calc R U . . .
C01I C 0.3951(4) 0.36535(10) 0.34563(11) 0.0454(6) Uani 1 1 d . . . . .
H01I H 0.277903 0.372869 0.336570 0.055 Uiso 1 1 calc R U . . .
C01J C 0.1543(4) 0.27666(11) 0.13685(11) 0.0466(7) Uani 1 1 d . . . . .
H01J H 0.084335 0.248717 0.140559 0.056 Uiso 1 1 calc R U . . .
C01K C 0.0942(4) 0.31405(11) 0.10597(11) 0.0476(7) Uani 1 1 d . . . . .
H01K H -0.014200 0.310415 0.088689 0.057 Uiso 1 1 calc R U . . .
C01L C 1.4419(4) 0.59220(12) 0.47891(10) 0.0494(7) Uani 1 1 d . . . . .
H01L H 1.521302 0.605807 0.460733 0.059 Uiso 1 1 calc R U . . .
C01M C -0.2446(4) 0.45062(11) 0.11539(9) 0.0428(6) Uani 1 1 d . . . . .
H01M H -0.327085 0.453491 0.136000 0.051 Uiso 1 1 calc R U . . .
C01N C 1.4256(4) 0.60454(12) 0.52248(10) 0.0500(7) Uani 1 1 d . . . . .
H01N H 1.492546 0.628008 0.540154 0.060 Uiso 1 1 calc R U . . .
C01O C 0.4349(4) 0.40244(11) -0.01419(10) 0.0481(7) Uani 1 1 d . . . . .
H01O H 0.529948 0.392227 -0.028843 0.058 Uiso 1 1 calc R U . . .
C01P C 0.3554(4) 0.36047(11) 0.12671(11) 0.0505(7) Uani 1 1 d . . . . .
H01P H 0.423287 0.389068 0.124030 0.061 Uiso 1 1 calc R U . . .
C01Q C -0.7637(3) 0.55402(11) 0.11266(9) 0.0408(6) Uani 1 1 d . . . . .
H01Q H -0.883941 0.550892 0.104482 0.049 Uiso 1 1 calc R U . . .
C01R C 0.4178(4) 0.32280(12) 0.15659(12) 0.0522(8) Uani 1 1 d . . . . .
H01R H 0.528062 0.325801 0.173078 0.063 Uiso 1 1 calc R U . . .
C01S C -0.1179(4) 0.41543(11) 0.11647(9) 0.0448(6) Uani 1 1 d . . . . .
H01S H -0.098301 0.389861 0.137923 0.054 Uiso 1 1 calc R U . . .
C01T C 0.3794(4) 0.38104(11) 0.02246(10) 0.0485(7) Uani 1 1 d . . . . .
H01T H 0.428368 0.353255 0.038262 0.058 Uiso 1 1 calc R U . . .
C01U C 0.4984(4) 0.39873(10) 0.37302(10) 0.0443(6) Uani 1 1 d . . . . .
H01U H 0.449645 0.428507 0.382277 0.053 Uiso 1 1 calc R U . . .
N01V N 1.2699(5) 0.21394(16) 0.44362(12) 0.0839(11) Uani 1 1 d . . . . .
H01G H 1.187987 0.206629 0.420770 0.101 Uiso 1 1 calc R U . . .
H01V H 1.216005 0.222012 0.467730 0.101 Uiso 1 1 calc R U . . .
O01W O -0.1718(7) 0.37365(15) 0.2306(2) 0.1442(18) Uani 1 1 d D U . . .
C01X C 0.7956(6) 0.1886(2) 0.39848(13) 0.0835(13) Uani 1 1 d . . . . .
H01B H 0.701705 0.212573 0.397276 0.125 Uiso 1 1 calc R U . . .
H01D H 0.871444 0.192768 0.426390 0.125 Uiso 1 1 calc R U . . .
H01F H 0.747991 0.155142 0.397151 0.125 Uiso 1 1 calc R U . . .
C01Y C 1.3812(7) 0.1691(2) 0.4545(2) 0.1057(17) Uani 1 1 d . . . . .
H01W H 1.419548 0.155947 0.427049 0.159 Uiso 1 1 calc R U . . .
H01X H 1.314729 0.143879 0.468287 0.159 Uiso 1 1 calc R U . . .
H01Y H 1.481528 0.178312 0.475292 0.159 Uiso 1 1 calc R U . . .
O01Z O 1.1488(8) 0.2429(2) 0.52275(16) 0.154(2) Uani 1 1 d D U . . .
N020 N 1.0776(7) 0.2997(2) 0.57349(18) 0.1182(17) Uani 1 1 d D U . . .
C021 C 0.9553(9) 0.3362(2) 0.5899(2) 0.131(2) Uani 1 1 d D U . . .
H02A H 0.977547 0.338867 0.622465 0.197 Uiso 1 1 calc R U . . .
H02B H 0.836914 0.325008 0.581655 0.197 Uiso 1 1 calc R U . . .
H02C H 0.971508 0.368404 0.576397 0.197 Uiso 1 1 calc R U . . .
N022 N -0.1277(12) 0.4542(2) 0.24061(18) 0.153(2) Uani 1 1 d D U . . .
C023 C -0.0917(12) 0.4104(3) 0.2345(2) 0.133(2) Uani 1 1 d D U . . .
C024 C 1.3723(9) 0.2571(3) 0.4309(3) 0.135(3) Uani 1 1 d . . . . .
H02G H 1.425350 0.249178 0.403837 0.203 Uiso 1 1 calc R U . . .
H02H H 1.462211 0.264715 0.455212 0.203 Uiso 1 1 calc R U . . .
H02I H 1.296470 0.285664 0.425171 0.203 Uiso 1 1 calc R U . . .
C025 C 1.2339(9) 0.2883(3) 0.6006(3) 0.160(3) Uani 1 1 d D U . . .
H02D H 1.258800 0.314113 0.623133 0.240 Uiso 1 1 calc R U . . .
H02E H 1.327994 0.286487 0.581839 0.240 Uiso 1 1 calc R U . . .
H02F H 1.222171 0.256563 0.615383 0.240 Uiso 1 1 calc R U . . .
C5 C 1.0458(11) 0.2753(3) 0.5366(3) 0.148(3) Uani 1 1 d D U . . .
C9 C 0.8573(14) 0.2816(5) 0.5115(4) 0.258(7) Uani 1 1 d D U . . .
H9A H 0.852949 0.311138 0.492712 0.388 Uiso 1 1 calc R U . . .
H9B H 0.775164 0.284996 0.533527 0.388 Uiso 1 1 calc R U . . .
H9C H 0.827596 0.252628 0.492845 0.388 Uiso 1 1 calc R U . . .
C1 C -0.0277(15) 0.4988(3) 0.2381(3) 0.219(5) Uani 1 1 d D U . . .
H1A H 0.091916 0.489718 0.235665 0.328 Uiso 1 1 d R U . . .
H1B H -0.033134 0.518608 0.265115 0.328 Uiso 1 1 d R U . . .
H1C H -0.073024 0.518028 0.211895 0.328 Uiso 1 1 d R U . . .
C6 C -0.3293(15) 0.4587(5) 0.2474(3) 0.230(5) Uani 1 1 d D U . . .
H6A H -0.393848 0.470565 0.219686 0.345 Uiso 1 1 calc R U . . .
H6B H -0.343077 0.481863 0.271581 0.345 Uiso 1 1 calc R U . . .
H6C H -0.372952 0.426236 0.254870 0.345 Uiso 1 1 calc R U . . .
C7 C 0.1144(11) 0.4135(4) 0.2307(3) 0.187(4) Uani 1 1 d D U . . .
H7A H 0.136346 0.434396 0.205410 0.280 Uiso 1 1 d R U . . .
H7B H 0.175726 0.426896 0.258210 0.280 Uiso 1 1 d R U . . .
H7C H 0.154826 0.380006 0.225880 0.280 Uiso 1 1 d R U . . .


_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 3.8342(3) . ?
Sr01 O003 2.8012(18) . ?
Sr01 O004 2.5897(15) 2_445 ?
Sr01 O005 2.6184(16) 2_745 ?
Sr01 O006 2.5028(17) . ?
Sr01 O007 2.5201(18) . ?
Sr01 O00A 2.6276(18) 2_745 ?
Sr01 O00B 2.6535(19) 2_445 ?
Sr01 O00E 2.549(2) . ?
Sr01 C00O 2.980(2) 2_445 ?
Sr01 C00S 2.982(2) 2_745 ?
Sr01 C013 3.030(2) . ?
Sr02 O003 2.5457(17) . ?
Sr02 O004 2.5384(17) 2_445 ?
Sr02 O005 2.5393(17) 2_645 ?
Sr02 O006 2.7225(18) . ?
Sr02 O007 2.6138(19) 1_455 ?
Sr02 O00F 2.834(3) 1_455 ?
Sr02 O00H 2.540(2) . ?
Sr02 O00L 2.514(2) . ?
Sr02 H00A 2.9110 . ?
Sr02 H00B 2.9090 . ?
Sr02 C01G 3.105(3) 1_455 ?
O003 C013 1.254(3) . ?
O004 C00O 1.270(3) . ?
O005 C00S 1.259(3) . ?
O006 C01F 1.268(3) . ?
O007 C01G 1.242(3) . ?
N008 C00J 1.373(3) . ?
N008 C011 1.378(3) . ?
N009 H009 0.8600 . ?
N009 C00G 1.371(3) . ?
N009 C00K 1.370(3) . ?
O00A C00S 1.251(3) . ?
O00B C00O 1.249(3) . ?
N00C C012 1.370(3) . ?
N00C C018 1.372(3) . ?
N00D H00D 0.8600 . ?
N00D C014 1.364(3) . ?
N00D C01D 1.364(3) . ?
O00E C013 1.246(3) . ?
O00F C01G 1.251(4) . ?
C00G C00I 1.393(3) . ?
C00G C015 1.434(3) . ?
O00H C01F 1.240(3) . ?
C00I C00Z 1.492(3) . ?
C00I C012 1.404(3) 3_766 ?
C00J C00U 1.397(3) . ?
C00J C01M 1.428(3) . ?
C00K C00R 1.398(3) . ?
C00K C00V 1.431(3) . ?
O00L H00A 0.8515 . ?
O00L H00B 0.8509 . ?
C00M C00R 1.497(3) . ?
C00M C016 1.391(3) . ?
C00M C01A 1.392(3) . ?
C00N C00S 1.505(3) . ?
C00N C01C 1.389(3) . ?
C00N C01E 1.392(3) . ?
C00O C00W 1.505(3) . ?
C00P H00P 0.9300 . ?
C00P C00T 1.383(3) . ?
C00P C00W 1.387(3) . ?
C00Q C010 1.379(4) . ?
C00Q C01F 1.502(3) . ?
C00Q C01I 1.383(4) . ?
C00R C018 1.398(3) . ?
C00T H00T 0.9300 . ?
C00T C00Y 1.391(3) . ?
C00U C00Y 1.498(3) . ?
C00U C014 1.406(3) 3_565 ?
C00V H00V 0.9300 . ?
C00V C015 1.356(4) . ?
C00W C01Q 1.390(3) . ?
C00X C013 1.508(3) . ?
C00X C01J 1.377(4) . ?
C00X C01R 1.384(4) . ?
C00Y C01H 1.393(4) . ?
C00Z C017 1.389(4) . ?
C00Z C01U 1.385(4) . ?
C010 H010 0.9300 . ?
C010 C017 1.393(4) . ?
C011 C01B 1.394(3) . ?
C011 C01S 1.431(3) . ?
C012 C01N 1.445(3) . ?
C014 C01O 1.446(4) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01E 1.385(3) . ?
C017 H017 0.9300 . ?
C018 C01L 1.448(3) . ?
C019 C01B 1.496(3) . ?
C019 C01K 1.381(4) . ?
C019 C01P 1.386(4) . ?
C01A H01A 0.9300 . ?
C01A C01C 1.388(3) . ?
C01B C01D 1.407(3) . ?
C01C H01C 0.9300 . ?
C01D C01T 1.451(3) . ?
C01E H01E 0.9300 . ?
C01G C01X 1.495(4) . ?
C01H H01H 0.9300 . ?
C01H C01Q 1.389(3) . ?
C01I H01I 0.9300 . ?
C01I C01U 1.387(4) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.392(4) . ?
C01K H01K 0.9300 . ?
C01L H01L 0.9300 . ?
C01L C01N 1.348(4) . ?
C01M H01M 0.9300 . ?
C01M C01S 1.346(4) . ?
C01N H01N 0.9300 . ?
C01O H01O 0.9300 . ?
C01O C01T 1.335(4) . ?
C01P H01P 0.9300 . ?
C01P C01R 1.384(4) . ?
C01Q H01Q 0.9300 . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
N01V H01G 0.8900 . ?
N01V H01V 0.8900 . ?
N01V C01Y 1.481(7) . ?
N01V C024 1.463(7) . ?
O01W C023 1.154(7) . ?
C01X H01B 0.9600 . ?
C01X H01D 0.9600 . ?
C01X H01F 0.9600 . ?
C01Y H01W 0.9600 . ?
C01Y H01X 0.9600 . ?
C01Y H01Y 0.9600 . ?
O01Z C5 1.266(7) . ?
N020 C021 1.469(6) . ?
N020 C025 1.397(7) . ?
N020 C5 1.269(7) . ?
C021 H02A 0.9600 . ?
C021 H02B 0.9600 . ?
C021 H02C 0.9600 . ?
N022 C023 1.215(8) . ?
N022 C1 1.418(9) . ?
N022 C6 1.586(11) . ?
C023 C7 1.600(10) . ?
C024 H02G 0.9600 . ?
C024 H02H 0.9600 . ?
C024 H02I 0.9600 . ?
C025 H02D 0.9600 . ?
C025 H02E 0.9600 . ?
C025 H02F 0.9600 . ?
C5 C9 1.557(10) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C1 H1A 0.9601 . ?
C1 H1B 0.9598 . ?
C1 H1C 0.9601 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9601 . ?
C7 H7B 0.9601 . ?
C7 H7C 0.9598 . ?

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
O003 Sr01 Sr02 41.59(4) . . ?
O003 Sr01 C00O 95.46(6) . 2_445 ?
O003 Sr01 C00S 103.28(6) . 2_745 ?
O003 Sr01 C013 24.43(6) . . ?
O004 Sr01 Sr02 41.10(4) 2_445 . ?
O004 Sr01 O003 70.36(5) 2_445 . ?
O004 Sr01 O005 143.23(5) 2_445 2_745 ?
O004 Sr01 O00A 97.56(5) 2_445 2_745 ?
O004 Sr01 O00B 49.82(5) 2_445 2_445 ?
O004 Sr01 C00O 25.12(6) 2_445 2_445 ?
O004 Sr01 C00S 120.86(6) 2_445 2_745 ?
O004 Sr01 C013 94.46(6) 2_445 . ?
O005 Sr01 Sr02 158.50(4) 2_745 . ?
O005 Sr01 O003 117.03(5) 2_745 . ?
O005 Sr01 O00A 49.67(5) 2_745 2_745 ?
O005 Sr01 O00B 111.24(6) 2_745 2_445 ?
O005 Sr01 C00O 130.65(6) 2_745 2_445 ?
O005 Sr01 C00S 24.92(6) 2_745 2_745 ?
O005 Sr01 C013 99.95(6) 2_745 . ?
O006 Sr01 Sr02 45.08(4) . . ?
O006 Sr01 O003 70.03(6) . . ?
O006 Sr01 O004 74.69(6) . 2_445 ?
O006 Sr01 O005 142.00(6) . 2_745 ?
O006 Sr01 O007 84.31(6) . . ?
O006 Sr01 O00A 157.99(7) . 2_745 ?
O006 Sr01 O00B 92.39(7) . 2_445 ?
O006 Sr01 O00E 79.50(8) . . ?
O006 Sr01 C00O 81.91(7) . 2_445 ?
O006 Sr01 C00S 160.91(7) . 2_745 ?
O006 Sr01 C013 71.87(7) . . ?
O007 Sr01 Sr02 128.31(4) . . ?
O007 Sr01 O003 141.84(6) . . ?
O007 Sr01 O004 130.25(6) . 2_445 ?
O007 Sr01 O005 68.11(6) . 2_745 ?
O007 Sr01 O00A 115.25(6) . 2_745 ?
O007 Sr01 O00B 87.63(7) . 2_445 ?
O007 Sr01 O00E 100.80(7) . . ?
O007 Sr01 C00O 108.71(7) . 2_445 ?
O007 Sr01 C00S 91.78(6) . 2_745 ?
O007 Sr01 C013 121.21(7) . . ?
O00A Sr01 Sr02 116.44(4) 2_745 . ?
O00A Sr01 O003 87.97(6) 2_745 . ?
O00A Sr01 O00B 98.17(8) 2_745 2_445 ?
O00A Sr01 C00O 99.88(6) 2_745 2_445 ?
O00A Sr01 C00S 24.75(6) 2_745 2_745 ?
O00A Sr01 C013 88.55(7) 2_745 . ?
O00B Sr01 Sr02 85.31(4) 2_445 . ?
O00B Sr01 O003 120.18(5) 2_445 . ?
O00B Sr01 C00O 24.76(6) 2_445 2_445 ?
O00B Sr01 C00S 106.14(7) 2_445 2_745 ?
O00B Sr01 C013 144.15(6) 2_445 . ?
O00E Sr01 Sr02 82.29(5) . . ?
O00E Sr01 O003 48.19(5) . . ?
O00E Sr01 O004 118.30(6) . 2_445 ?
O00E Sr01 O005 80.60(7) . 2_745 ?
O00E Sr01 O00A 86.58(8) . 2_745 ?
O00E Sr01 O00B 167.56(6) . 2_445 ?
O00E Sr01 C00O 143.13(6) . 2_445 ?
O00E Sr01 C00S 82.92(8) . 2_745 ?
O00E Sr01 C013 23.86(6) . . ?
C00O Sr01 Sr02 62.22(5) 2_445 . ?
C00O Sr01 C00S 116.94(7) 2_445 2_745 ?
C00O Sr01 C013 119.42(7) 2_445 . ?
C00S Sr01 Sr02 139.20(5) 2_745 . ?
C00S Sr01 C013 94.61(7) 2_745 . ?
C013 Sr01 Sr02 60.57(5) . . ?
Sr01 Sr02 Sr01 148.685(8) . 1_455 ?
Sr01 Sr02 H00A 52.6 1_455 . ?
Sr01 Sr02 H00A 146.0 . . ?
Sr01 Sr02 H00B 72.2 1_455 . ?
Sr01 Sr02 H00B 136.4 . . ?
O003 Sr02 Sr01 46.92(4) . . ?
O003 Sr02 Sr01 130.90(4) . 1_455 ?
O003 Sr02 O006 70.75(6) . . ?
O003 Sr02 O007 165.71(6) . 1_455 ?
O003 Sr02 O00F 144.60(6) . 1_455 ?
O003 Sr02 H00A 99.4 . . ?
O003 Sr02 H00B 99.9 . . ?
O003 Sr02 C01G 166.57(7) . 1_455 ?
O004 Sr02 Sr01 107.90(4) 2_445 1_455 ?
O004 Sr02 Sr01 42.12(4) 2_445 . ?
O004 Sr02 O003 75.45(5) 2_445 . ?
O004 Sr02 O005 83.90(6) 2_445 2_645 ?
O004 Sr02 O006 71.84(5) 2_445 . ?
O004 Sr02 O007 102.63(6) 2_445 1_455 ?
O004 Sr02 O00F 82.79(7) 2_445 1_455 ?
O004 Sr02 O00H 121.17(6) 2_445 . ?
O004 Sr02 H00A 149.3 2_445 . ?
O004 Sr02 H00B 174.0 2_445 . ?
O004 Sr02 C01G 92.78(6) 2_445 1_455 ?
O005 Sr02 Sr01 115.51(4) 2_645 . ?
O005 Sr02 Sr01 37.43(4) 2_645 1_455 ?
O005 Sr02 O003 97.82(6) 2_645 . ?
O005 Sr02 O006 155.00(5) 2_645 . ?
O005 Sr02 O007 67.91(6) 2_645 1_455 ?
O005 Sr02 O00F 107.36(7) 2_645 1_455 ?
O005 Sr02 O00H 154.68(7) 2_645 . ?
O005 Sr02 H00A 66.7 2_645 . ?
O005 Sr02 H00B 93.2 2_645 . ?
O005 Sr02 C01G 87.13(7) 2_645 1_455 ?
O006 Sr02 Sr01 40.61(4) . . ?
O006 Sr02 Sr01 158.17(4) . 1_455 ?
O006 Sr02 O00F 76.13(7) . 1_455 ?
O006 Sr02 H00A 135.8 . . ?
O006 Sr02 H00B 110.4 . . ?
O006 Sr02 C01G 99.72(7) . 1_455 ?
O007 Sr02 Sr01 35.64(4) 1_455 1_455 ?
O007 Sr02 Sr01 138.83(4) 1_455 . ?
O007 Sr02 O006 122.53(6) 1_455 . ?
O007 Sr02 O00F 46.86(6) 1_455 1_455 ?
O007 Sr02 H00A 74.9 1_455 . ?
O007 Sr02 H00B 81.0 1_455 . ?
O007 Sr02 C01G 23.10(7) 1_455 1_455 ?
O00F Sr02 Sr01 82.16(5) 1_455 1_455 ?
O00F Sr02 Sr01 98.84(5) 1_455 . ?
O00F Sr02 H00A 113.1 1_455 . ?
O00F Sr02 H00B 103.1 1_455 . ?
O00F Sr02 C01G 23.76(7) 1_455 1_455 ?
O00H Sr02 Sr01 85.55(6) . . ?
O00H Sr02 Sr01 125.21(6) . 1_455 ?
O00H Sr02 O003 86.41(9) . . ?
O00H Sr02 O006 49.38(6) . . ?
O00H Sr02 O007 106.21(9) . 1_455 ?
O00H Sr02 O00F 81.36(10) . 1_455 ?
O00H Sr02 H00A 88.0 . . ?
O00H Sr02 H00B 61.5 . . ?
O00H Sr02 C01G 94.46(10) . 1_455 ?
O00L Sr02 Sr01 134.60(7) . . ?
O00L Sr02 Sr01 68.18(6) . 1_455 ?
O00L Sr02 O003 90.99(9) . . ?
O00L Sr02 O004 158.24(9) . 2_445 ?
O00L Sr02 O005 81.15(7) . 2_645 ?
O00L Sr02 O006 120.13(7) . . ?
O00L Sr02 O007 86.28(8) . 1_455 ?
O00L Sr02 O00F 116.76(10) . 1_455 ?
O00L Sr02 O00H 73.81(8) . . ?
O00L Sr02 H00A 16.0 . . ?
O00L Sr02 H00B 16.0 . . ?
O00L Sr02 C01G 102.13(9) . 1_455 ?
H00A Sr02 H00B 26.7 . . ?
C01G Sr02 Sr01 58.49(6) 1_455 1_455 ?
C01G Sr02 Sr01 119.74(5) 1_455 . ?
C01G Sr02 H00A 94.0 1_455 . ?
C01G Sr02 H00B 92.3 1_455 . ?
Sr02 O003 Sr01 91.50(5) . . ?
C013 O003 Sr01 88.08(15) . . ?
C013 O003 Sr02 133.72(18) . . ?
Sr02 O004 Sr01 96.78(5) 2_455 2_455 ?
C00O O004 Sr01 94.91(13) . 2_455 ?
C00O O004 Sr02 139.11(15) . 2_455 ?
Sr02 O005 Sr01 106.46(6) 2_655 2_755 ?
C00S O005 Sr01 93.93(13) . 2_755 ?
C00S O005 Sr02 158.81(15) . 2_655 ?
Sr01 O006 Sr02 94.31(6) . . ?
C01F O006 Sr01 150.6(2) . . ?
C01F O006 Sr02 88.95(15) . . ?
Sr01 O007 Sr02 107.17(7) . 1_655 ?
C01G O007 Sr01 149.8(2) . . ?
C01G O007 Sr02 101.26(17) . 1_655 ?
C00J N008 C011 109.88(19) . . ?
C00G N009 H009 125.2 . . ?
C00K N009 H009 125.2 . . ?
C00K N009 C00G 109.51(19) . . ?
C00S O00A Sr01 93.70(14) . 2_755 ?
C00O O00B Sr01 92.43(14) . 2_455 ?
C012 N00C C018 106.45(19) . . ?
C014 N00D H00D 127.0 . . ?
C01D N00D H00D 127.0 . . ?
C01D N00D C014 106.05(19) . . ?
C013 O00E Sr01 100.29(15) . . ?
C01G O00F Sr02 90.38(17) . 1_655 ?
N009 C00G C00I 126.5(2) . . ?
N009 C00G C015 107.3(2) . . ?
C00I C00G C015 126.2(2) . . ?
C01F O00H Sr02 98.29(17) . . ?
C00G C00I C00Z 118.2(2) . . ?
C00G C00I C012 125.4(2) . 3_766 ?
C012 C00I C00Z 116.4(2) 3_766 . ?
N008 C00J C00U 126.8(2) . . ?
N008 C00J C01M 106.7(2) . . ?
C00U C00J C01M 126.4(2) . . ?
N009 C00K C00R 126.1(2) . . ?
N009 C00K C00V 107.3(2) . . ?
C00R C00K C00V 126.6(2) . . ?
Sr02 O00L H00A 109.5 . . ?
Sr02 O00L H00B 109.4 . . ?
H00A O00L H00B 104.4 . . ?
C016 C00M C00R 119.6(2) . . ?
C016 C00M C01A 119.0(2) . . ?
C01A C00M C00R 121.4(2) . . ?
C01C C00N C00S 121.2(2) . . ?
C01C C00N C01E 119.1(2) . . ?
C01E C00N C00S 119.7(2) . . ?
O004 C00O Sr01 59.97(11) . 2_455 ?
O004 C00O C00W 117.3(2) . . ?
O00B C00O Sr01 62.81(12) . 2_455 ?
O00B C00O O004 122.6(2) . . ?
O00B C00O C00W 120.1(2) . . ?
C00W C00O Sr01 172.91(17) . 2_455 ?
C00T C00P H00P 119.7 . . ?
C00T C00P C00W 120.5(2) . . ?
C00W C00P H00P 119.7 . . ?
C010 C00Q C01F 121.3(2) . . ?
C010 C00Q C01I 119.6(2) . . ?
C01I C00Q C01F 119.0(2) . . ?
C00K C00R C00M 117.3(2) . . ?
C00K C00R C018 125.3(2) . . ?
C018 C00R C00M 117.3(2) . . ?
O005 C00S Sr01 61.16(11) . 2_755 ?
O005 C00S C00N 117.9(2) . . ?
O00A C00S Sr01 61.55(12) . 2_755 ?
O00A C00S O005 122.7(2) . . ?
O00A C00S C00N 119.4(2) . . ?
C00N C00S Sr01 178.62(17) . 2_755 ?
C00P C00T H00T 119.7 . . ?
C00P C00T C00Y 120.7(2) . . ?
C00Y C00T H00T 119.7 . . ?
C00J C00U C00Y 116.8(2) . . ?
C00J C00U C014 125.3(2) . 3_565 ?
C014 C00U C00Y 117.7(2) 3_565 . ?
C00K C00V H00V 125.9 . . ?
C015 C00V C00K 108.1(2) . . ?
C015 C00V H00V 125.9 . . ?
C00P C00W C00O 119.9(2) . . ?
C00P C00W C01Q 119.1(2) . . ?
C01Q C00W C00O 120.8(2) . . ?
C01J C00X C013 120.6(2) . . ?
C01J C00X C01R 119.1(2) . . ?
C01R C00X C013 120.3(2) . . ?
C00T C00Y C00U 118.7(2) . . ?
C00T C00Y C01H 118.8(2) . . ?
C01H C00Y C00U 122.4(2) . . ?
C017 C00Z C00I 121.5(2) . . ?
C01U C00Z C00I 119.7(2) . . ?
C01U C00Z C017 118.7(2) . . ?
C00Q C010 H010 119.9 . . ?
C00Q C010 C017 120.3(2) . . ?
C017 C010 H010 119.9 . . ?
N008 C011 C01B 126.2(2) . . ?
N008 C011 C01S 106.4(2) . . ?
C01B C011 C01S 127.3(2) . . ?
N00C C012 C00I 126.4(2) . 3_766 ?
N00C C012 C01N 109.8(2) . . ?
C00I C012 C01N 123.8(2) 3_766 . ?
O003 C013 Sr01 67.50(13) . . ?
O003 C013 C00X 119.0(2) . . ?
O00E C013 Sr01 55.85(13) . . ?
O00E C013 O003 123.0(2) . . ?
O00E C013 C00X 118.0(2) . . ?
C00X C013 Sr01 171.61(19) . . ?
N00D C014 C00U 126.5(2) . 3_565 ?
N00D C014 C01O 109.9(2) . . ?
C00U C014 C01O 123.6(2) 3_565 . ?
C00G C015 H015 126.1 . . ?
C00V C015 C00G 107.8(2) . . ?
C00V C015 H015 126.1 . . ?
C00M C016 H016 119.8 . . ?
C01E C016 C00M 120.4(2) . . ?
C01E C016 H016 119.8 . . ?
C00Z C017 C010 120.3(2) . . ?
C00Z C017 H017 119.8 . . ?
C010 C017 H017 119.8 . . ?
N00C C018 C00R 126.4(2) . . ?
N00C C018 C01L 109.7(2) . . ?
C00R C018 C01L 123.8(2) . . ?
C01K C019 C01B 122.0(2) . . ?
C01K C019 C01P 118.1(2) . . ?
C01P C019 C01B 119.9(2) . . ?
C00M C01A H01A 119.7 . . ?
C01C C01A C00M 120.6(2) . . ?
C01C C01A H01A 119.7 . . ?
C011 C01B C019 116.7(2) . . ?
C011 C01B C01D 125.0(2) . . ?
C01D C01B C019 118.2(2) . . ?
C00N C01C H01C 119.8 . . ?
C01A C01C C00N 120.3(2) . . ?
C01A C01C H01C 119.8 . . ?
N00D C01D C01B 126.1(2) . . ?
N00D C01D C01T 110.1(2) . . ?
C01B C01D C01T 123.7(2) . . ?
C00N C01E H01E 119.7 . . ?
C016 C01E C00N 120.6(2) . . ?
C016 C01E H01E 119.7 . . ?
O006 C01F C00Q 118.3(2) . . ?
O00H C01F O006 123.0(2) . . ?
O00H C01F C00Q 118.7(2) . . ?
O007 C01G Sr02 55.64(14) . 1_655 ?
O007 C01G O00F 121.5(3) . . ?
O007 C01G C01X 118.0(3) . . ?
O00F C01G Sr02 65.86(16) . 1_655 ?
O00F C01G C01X 120.5(3) . . ?
C01X C01G Sr02 173.5(3) . 1_655 ?
C00Y C01H H01H 119.8 . . ?
C01Q C01H C00Y 120.4(2) . . ?
C01Q C01H H01H 119.8 . . ?
C00Q C01I H01I 120.0 . . ?
C00Q C01I C01U 120.0(2) . . ?
C01U C01I H01I 120.0 . . ?
C00X C01J H01J 119.7 . . ?
C00X C01J C01K 120.6(3) . . ?
C01K C01J H01J 119.7 . . ?
C019 C01K C01J 120.7(3) . . ?
C019 C01K H01K 119.6 . . ?
C01J C01K H01K 119.6 . . ?
C018 C01L H01L 126.5 . . ?
C01N C01L C018 107.0(2) . . ?
C01N C01L H01L 126.5 . . ?
C00J C01M H01M 125.8 . . ?
C01S C01M C00J 108.5(2) . . ?
C01S C01M H01M 125.8 . . ?
C012 C01N H01N 126.4 . . ?
C01L C01N C012 107.1(2) . . ?
C01L C01N H01N 126.4 . . ?
C014 C01O H01O 126.3 . . ?
C01T C01O C014 107.3(2) . . ?
C01T C01O H01O 126.3 . . ?
C019 C01P H01P 119.3 . . ?
C01R C01P C019 121.4(3) . . ?
C01R C01P H01P 119.3 . . ?
C00W C01Q H01Q 119.8 . . ?
C01H C01Q C00W 120.3(2) . . ?
C01H C01Q H01Q 119.8 . . ?
C00X C01R H01R 120.0 . . ?
C01P C01R C00X 120.0(3) . . ?
C01P C01R H01R 120.0 . . ?
C011 C01S H01S 125.8 . . ?
C01M C01S C011 108.5(2) . . ?
C01M C01S H01S 125.8 . . ?
C01D C01T H01T 126.7 . . ?
C01O C01T C01D 106.6(2) . . ?
C01O C01T H01T 126.7 . . ?
C00Z C01U C01I 120.8(2) . . ?
C00Z C01U H01U 119.6 . . ?
C01I C01U H01U 119.6 . . ?
H01G N01V H01V 107.9 . . ?
C01Y N01V H01G 109.2 . . ?
C01Y N01V H01V 109.2 . . ?
C024 N01V H01G 109.2 . . ?
C024 N01V H01V 109.2 . . ?
C024 N01V C01Y 112.0(5) . . ?
C01G C01X H01B 109.5 . . ?
C01G C01X H01D 109.5 . . ?
C01G C01X H01F 109.5 . . ?
H01B C01X H01D 109.5 . . ?
H01B C01X H01F 109.5 . . ?
H01D C01X H01F 109.5 . . ?
N01V C01Y H01W 109.5 . . ?
N01V C01Y H01X 109.5 . . ?
N01V C01Y H01Y 109.5 . . ?
H01W C01Y H01X 109.5 . . ?
H01W C01Y H01Y 109.5 . . ?
H01X C01Y H01Y 109.5 . . ?
C025 N020 C021 119.5(5) . . ?
C5 N020 C021 123.7(6) . . ?
C5 N020 C025 116.7(6) . . ?
N020 C021 H02A 109.5 . . ?
N020 C021 H02B 109.5 . . ?
N020 C021 H02C 109.5 . . ?
H02A C021 H02B 109.5 . . ?
H02A C021 H02C 109.5 . . ?
H02B C021 H02C 109.5 . . ?
C023 N022 C1 131.3(10) . . ?
C023 N022 C6 109.3(8) . . ?
C1 N022 C6 119.0(8) . . ?
O01W C023 N022 134.4(10) . . ?
O01W C023 C7 123.8(8) . . ?
N022 C023 C7 101.8(8) . . ?
N01V C024 H02G 109.5 . . ?
N01V C024 H02H 109.5 . . ?
N01V C024 H02I 109.5 . . ?
H02G C024 H02H 109.5 . . ?
H02G C024 H02I 109.5 . . ?
H02H C024 H02I 109.5 . . ?
N020 C025 H02D 109.5 . . ?
N020 C025 H02E 109.5 . . ?
N020 C025 H02F 109.5 . . ?
H02D C025 H02E 109.5 . . ?
H02D C025 H02F 109.5 . . ?
H02E C025 H02F 109.5 . . ?
O01Z C5 N020 124.0(7) . . ?
O01Z C5 C9 120.0(7) . . ?
N020 C5 C9 115.5(7) . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N022 C1 H1A 108.7 . . ?
N022 C1 H1B 109.9 . . ?
N022 C1 H1C 109.8 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N022 C6 H6A 109.5 . . ?
N022 C6 H6B 109.5 . . ?
N022 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C023 C7 H7A 110.3 . . ?
C023 C7 H7B 110.6 . . ?
C023 C7 H7C 107.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O00L H00A O00E 0.85 1.83 2.679(3) 174.4 1_455 yes
O00L H00B O01W 0.85 2.08 2.747(5) 135.2 . yes
N01V H01G O00F 0.89 1.81 2.677(4) 162.7 . yes
N01V H01V O01Z 0.89 1.85 2.724(6) 168.4 . yes

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 O003 C013 O00E 6.8(3) . . . . ?
Sr01 O003 C013 C00X -174.1(2) . . . . ?
Sr01 O004 C00O O00B -5.5(3) 2_455 . . . ?
Sr01 O004 C00O C00W 172.54(19) 2_455 . . . ?
Sr01 O005 C00S O00A -0.1(3) 2_755 . . . ?
Sr01 O005 C00S C00N 178.89(19) 2_755 . . . ?
Sr01 O006 C01F O00H 90.9(4) . . . . ?
Sr01 O006 C01F C00Q -92.1(4) . . . . ?
Sr01 O007 C01G Sr02 160.1(4) . . . 1_655 ?
Sr01 O007 C01G O00F 161.6(3) . . . . ?
Sr01 O007 C01G C01X -18.2(6) . . . . ?
Sr01 O00A C00S O005 0.1(3) 2_755 . . . ?
Sr01 O00A C00S C00N -178.88(19) 2_755 . . . ?
Sr01 O00B C00O O004 5.3(3) 2_455 . . . ?
Sr01 O00B C00O C00W -172.6(2) 2_455 . . . ?
Sr01 O00E C013 O003 -7.6(3) . . . . ?
Sr01 O00E C013 C00X 173.3(2) . . . . ?
Sr02 O003 C013 Sr01 90.24(18) . . . . ?
Sr02 O003 C013 O00E 97.1(3) . . . . ?
Sr02 O003 C013 C00X -83.9(3) . . . . ?
Sr02 O004 C00O Sr01 -106.3(2) 2_455 . . 2_455 ?
Sr02 O004 C00O O00B -111.8(3) 2_455 . . . ?
Sr02 O004 C00O C00W 66.3(3) 2_455 . . . ?
Sr02 O005 C00S Sr01 -164.3(5) 2_655 . . 2_755 ?
Sr02 O005 C00S O00A -164.5(3) 2_655 . . . ?
Sr02 O005 C00S C00N 14.6(6) 2_655 . . . ?
Sr02 O006 C01F O00H -6.0(3) . . . . ?
Sr02 O006 C01F C00Q 171.0(2) . . . . ?
Sr02 O007 C01G O00F 1.5(3) 1_655 . . . ?
Sr02 O007 C01G C01X -178.3(3) 1_655 . . . ?
Sr02 O00F C01G O007 -1.4(3) 1_655 . . . ?
Sr02 O00F C01G C01X 178.4(3) 1_655 . . . ?
Sr02 O00H C01F O006 6.5(4) . . . . ?
Sr02 O00H C01F C00Q -170.4(2) . . . . ?
O004 C00O C00W C00P 3.8(4) . . . . ?
O004 C00O C00W C01Q -171.7(2) . . . . ?
N008 C00J C00U C00Y -174.3(2) . . . . ?
N008 C00J C00U C014 0.2(4) . . . 3_565 ?
N008 C00J C01M C01S 0.8(3) . . . . ?
N008 C011 C01B C019 176.7(3) . . . . ?
N008 C011 C01B C01D -0.6(5) . . . . ?
N008 C011 C01S C01M -0.9(3) . . . . ?
N009 C00G C00I C00Z 179.2(2) . . . . ?
N009 C00G C00I C012 0.7(4) . . . 3_766 ?
N009 C00G C015 C00V 0.1(3) . . . . ?
N009 C00K C00R C00M -176.2(2) . . . . ?
N009 C00K C00R C018 0.0(4) . . . . ?
N009 C00K C00V C015 0.2(3) . . . . ?
O00B C00O C00W C00P -178.1(3) . . . . ?
O00B C00O C00W C01Q 6.4(4) . . . . ?
N00C C012 C01N C01L 0.2(4) . . . . ?
N00C C018 C01L C01N 1.1(4) . . . . ?
N00D C014 C01O C01T -0.1(4) . . . . ?
N00D C01D C01T C01O -0.3(4) . . . . ?
C00G N009 C00K C00R 180.0(2) . . . . ?
C00G N009 C00K C00V -0.1(3) . . . . ?
C00G C00I C00Z C017 65.4(3) . . . . ?
C00G C00I C00Z C01U -117.8(3) . . . . ?
C00I C00G C015 C00V 178.4(3) . . . . ?
C00I C00Z C017 C010 172.8(3) . . . . ?
C00I C00Z C01U C01I -172.9(3) . . . . ?
C00I C012 C01N C01L -177.4(3) 3_766 . . . ?
C00J N008 C011 C01B -175.6(3) . . . . ?
C00J N008 C011 C01S 1.4(3) . . . . ?
C00J C00U C00Y C00T 71.0(3) . . . . ?
C00J C00U C00Y C01H -112.4(3) . . . . ?
C00J C01M C01S C011 0.1(4) . . . . ?
C00K N009 C00G C00I -178.3(2) . . . . ?
C00K N009 C00G C015 0.0(3) . . . . ?
C00K C00R C018 N00C 0.8(4) . . . . ?
C00K C00R C018 C01L -174.8(3) . . . . ?
C00K C00V C015 C00G -0.2(3) . . . . ?
C00M C00R C018 N00C 177.0(2) . . . . ?
C00M C00R C018 C01L 1.3(4) . . . . ?
C00M C016 C01E C00N 0.7(4) . . . . ?
C00M C01A C01C C00N 1.1(4) . . . . ?
C00O C00W C01Q C01H 172.1(3) . . . . ?
C00P C00T C00Y C00U 173.5(2) . . . . ?
C00P C00T C00Y C01H -3.2(4) . . . . ?
C00P C00W C01Q C01H -3.4(4) . . . . ?
C00Q C010 C017 C00Z -0.1(5) . . . . ?
C00Q C01I C01U C00Z 0.2(5) . . . . ?
C00R C00K C00V C015 -179.9(2) . . . . ?
C00R C00M C016 C01E 174.8(3) . . . . ?
C00R C00M C01A C01C -175.7(2) . . . . ?
C00R C018 C01L C01N 177.4(3) . . . . ?
C00S C00N C01C C01A 175.3(2) . . . . ?
C00S C00N C01E C016 -176.2(3) . . . . ?
C00T C00P C00W C00O -172.1(2) . . . . ?
C00T C00P C00W C01Q 3.5(4) . . . . ?
C00T C00Y C01H C01Q 3.3(4) . . . . ?
C00U C00J C01M C01S -179.0(3) . . . . ?
C00U C00Y C01H C01Q -173.3(3) . . . . ?
C00U C014 C01O C01T -179.0(3) 3_565 . . . ?
C00V C00K C00R C00M 3.9(4) . . . . ?
C00V C00K C00R C018 -179.9(3) . . . . ?
C00W C00P C00T C00Y -0.2(4) . . . . ?
C00X C01J C01K C019 -1.7(5) . . . . ?
C00Y C01H C01Q C00W 0.0(5) . . . . ?
C010 C00Q C01F O006 15.9(4) . . . . ?
C010 C00Q C01F O00H -167.0(3) . . . . ?
C010 C00Q C01I C01U -4.4(5) . . . . ?
C011 N008 C00J C00U 178.4(3) . . . . ?
C011 N008 C00J C01M -1.4(3) . . . . ?
C011 C01B C01D N00D 1.1(5) . . . . ?
C011 C01B C01D C01T -178.2(3) . . . . ?
C012 N00C C018 C00R -177.2(3) . . . . ?
C012 N00C C018 C01L -1.0(3) . . . . ?
C012 C00I C00Z C017 -115.9(3) 3_766 . . . ?
C012 C00I C00Z C01U 60.9(3) 3_766 . . . ?
C013 C00X C01J C01K -178.6(3) . . . . ?
C013 C00X C01R C01P -179.6(3) . . . . ?
C014 N00D C01D C01B -179.1(3) . . . . ?
C014 N00D C01D C01T 0.3(3) . . . . ?
C014 C00U C00Y C00T -103.9(3) 3_565 . . . ?
C014 C00U C00Y C01H 72.7(3) 3_565 . . . ?
C014 C01O C01T C01D 0.3(4) . . . . ?
C015 C00G C00I C00Z 1.1(4) . . . . ?
C015 C00G C00I C012 -177.4(3) . . . 3_766 ?
C016 C00M C00R C00K 63.4(3) . . . . ?
C016 C00M C00R C018 -113.1(3) . . . . ?
C016 C00M C01A C01C 1.5(4) . . . . ?
C017 C00Z C01U C01I 4.0(4) . . . . ?
C018 N00C C012 C00I 178.0(3) . . . 3_766 ?
C018 N00C C012 C01N 0.5(3) . . . . ?
C018 C01L C01N C012 -0.8(4) . . . . ?
C019 C01B C01D N00D -176.1(2) . . . . ?
C019 C01B C01D C01T 4.6(4) . . . . ?
C019 C01P C01R C00X -1.8(5) . . . . ?
C01A C00M C00R C00K -119.4(3) . . . . ?
C01A C00M C00R C018 64.1(3) . . . . ?
C01A C00M C016 C01E -2.4(4) . . . . ?
C01B C011 C01S C01M 176.1(3) . . . . ?
C01B C019 C01K C01J -177.8(3) . . . . ?
C01B C019 C01P C01R 179.6(3) . . . . ?
C01B C01D C01T C01O 179.1(3) . . . . ?
C01C C00N C00S O005 -169.9(2) . . . . ?
C01C C00N C00S O00A 9.2(4) . . . . ?
C01C C00N C01E C016 2.0(4) . . . . ?
C01D N00D C014 C00U 178.7(3) . . . 3_565 ?
C01D N00D C014 C01O -0.1(3) . . . . ?
C01E C00N C00S O005 8.3(4) . . . . ?
C01E C00N C00S O00A -172.6(2) . . . . ?
C01E C00N C01C C01A -2.9(4) . . . . ?
C01F C00Q C010 C017 -172.3(3) . . . . ?
C01F C00Q C01I C01U 172.3(3) . . . . ?
C01I C00Q C010 C017 4.3(5) . . . . ?
C01I C00Q C01F O006 -160.7(3) . . . . ?
C01I C00Q C01F O00H 16.4(5) . . . . ?
C01J C00X C013 O003 -17.9(4) . . . . ?
C01J C00X C013 O00E 161.2(3) . . . . ?
C01J C00X C01R C01P 0.7(5) . . . . ?
C01K C019 C01B C011 63.7(4) . . . . ?
C01K C019 C01B C01D -118.9(3) . . . . ?
C01K C019 C01P C01R 1.2(5) . . . . ?
C01M C00J C00U C00Y 5.4(4) . . . . ?
C01M C00J C00U C014 179.9(3) . . . 3_565 ?
C01P C019 C01B C011 -114.7(3) . . . . ?
C01P C019 C01B C01D 62.8(4) . . . . ?
C01P C019 C01K C01J 0.6(5) . . . . ?
C01R C00X C013 O003 162.4(3) . . . . ?
C01R C00X C013 O00E -18.5(4) . . . . ?
C01R C00X C01J C01K 1.0(5) . . . . ?
C01S C011 C01B C019 0.2(4) . . . . ?
C01S C011 C01B C01D -177.0(3) . . . . ?
C01U C00Z C017 C010 -4.0(4) . . . . ?
C021 N020 C5 O01Z -178.3(8) . . . . ?
C021 N020 C5 C9 -6.6(14) . . . . ?
C025 N020 C5 O01Z -2.2(14) . . . . ?
C025 N020 C5 C9 169.4(10) . . . . ?
C1 N022 C023 O01W -168.7(8) . . . . ?
C1 N022 C023 C7 9.1(10) . . . . ?
C6 N022 C023 O01W 4.5(12) . . . . ?
C6 N022 C023 C7 -177.7(5) . . . . ?

_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 1.920
_oxdiff_exptl_absorpt_empirical_full_min 0.611
