#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:27:03 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705910.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7705910
loop_
_publ_author_name
'Diamantis, Stavros A.'
'Hatzidimitriou, Antonios'
'Plessas, Alexios K.'
'Pournara, Anastasia'
'Manos, Manolis J.'
'Papaefstathiou, Giannis S.'
'Lazarides, Theodore'
_publ_section_title
;
 Alkaline earth-organic frameworks with amino derivatives of
 2,6-naphthalene dicarboxylates: structural studies and fluorescence
 properties.
;
_journal_issue                   46
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16736
_journal_page_last               16744
_journal_paper_doi               10.1039/d0dt03325a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C528.00 H540 N128.00 O183.00 Sr24'
_chemical_formula_sum            'C528 H540 N128 O183 Sr24'
_chemical_formula_weight         13709.78
_space_group_IT_number           226
_space_group_name_Hall           '-F 4a 2 3'
_space_group_name_H-M_alt        'F m -3 c'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F m -3 c'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-09-23 deposited with the CCDC.	2020-10-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   42.0581(14)
_cell_length_b                   42.0581(14)
_cell_length_c                   42.0581(14)
_cell_measurement_reflns_used    416
_cell_measurement_temperature    130
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     74396(4)
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      130
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            45519
_diffrn_reflns_theta_full        25.668
_diffrn_reflns_theta_max         25.668
_diffrn_reflns_theta_min         0.968
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.783
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             27920.117
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.160
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2292
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.0017462
_refine_ls_shift/su_mean         0.0000566
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 1.45 1.83 0.507 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0676
_refine_ls_wR_factor_gt          0.0652
_refine_ls_wR_factor_ref         0.0652
_reflns_limit_h_max              28
_reflns_limit_h_min              0
_reflns_limit_k_max              36
_reflns_limit_k_min              0
_reflns_limit_l_max              51
_reflns_limit_l_min              2
_reflns_number_gt                2292
_reflns_number_total             3093
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.44
_oxford_diffrn_Wilson_scale      70080.25
_oxford_refine_ls_r_factor_ref   0.0304
_oxford_refine_ls_scale          0.00641293(11)
_oxford_reflns_number_all        3078
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d0dt03325a2.cif
_cod_data_source_block           I_CCDC6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_atom_sites_solution_primary' value 'Other' was changed to
'other' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        74396(7)
_cod_original_sg_symbol_H-M      'F m -3 c '
_cod_original_formula_sum        'C528.00 H540 N128.00 O183.00 Sr24'
_cod_database_code               7705910
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,y+1/2,z+1/2
-x,-y+1/2,-z+1/2
x+1/2,y,z+1/2
-x+1/2,-y,-z+1/2
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
y,z,x
-y,-z,-x
y,z+1/2,x+1/2
-y,-z+1/2,-x+1/2
y+1/2,z,x+1/2
-y+1/2,-z,-x+1/2
y+1/2,z+1/2,x
-y+1/2,-z+1/2,-x
z,x,y
-z,-x,-y
z,x+1/2,y+1/2
-z,-x+1/2,-y+1/2
z+1/2,x,y+1/2
-z+1/2,-x,-y+1/2
z+1/2,x+1/2,y
-z+1/2,-x+1/2,-y
x,y,-z
-x,-y,z
x,y+1/2,-z+1/2
-x,-y+1/2,z+1/2
x+1/2,y,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y+1/2,-z
-x+1/2,-y+1/2,z
y,z,-x
-y,-z,x
y,z+1/2,-x+1/2
-y,-z+1/2,x+1/2
y+1/2,z,-x+1/2
-y+1/2,-z,x+1/2
y+1/2,z+1/2,-x
-y+1/2,-z+1/2,x
z,x,-y
-z,-x,y
z,x+1/2,-y+1/2
-z,-x+1/2,y+1/2
z+1/2,x,-y+1/2
-z+1/2,-x,y+1/2
z+1/2,x+1/2,-y
-z+1/2,-x+1/2,y
y,-z,-x
-y,z,x
y,-z+1/2,-x+1/2
-y,z+1/2,x+1/2
y+1/2,-z,-x+1/2
-y+1/2,z,x+1/2
y+1/2,-z+1/2,-x
-y+1/2,z+1/2,x
z,-x,-y
-z,x,y
z,-x+1/2,-y+1/2
-z,x+1/2,y+1/2
z+1/2,-x,-y+1/2
-z+1/2,x,y+1/2
z+1/2,-x+1/2,-y
-z+1/2,x+1/2,y
-z,x,-y
z,-x,y
-z,x+1/2,-y+1/2
z,-x+1/2,y+1/2
-z+1/2,x,-y+1/2
z+1/2,-x,y+1/2
-z+1/2,x+1/2,-y
z+1/2,-x+1/2,y
-x,y,-z
x,-y,z
-x,y+1/2,-z+1/2
x,-y+1/2,z+1/2
-x+1/2,y,-z+1/2
x+1/2,-y,z+1/2
-x+1/2,y+1/2,-z
x+1/2,-y+1/2,z
-y,z,-x
y,-z,x
-y,z+1/2,-x+1/2
y,-z+1/2,x+1/2
-y+1/2,z,-x+1/2
y+1/2,-z,x+1/2
-y+1/2,z+1/2,-x
y+1/2,-z+1/2,x
x,-y,-z
-x,y,z
x,-y+1/2,-z+1/2
-x,y+1/2,z+1/2
x+1/2,-y,-z+1/2
-x+1/2,y,z+1/2
x+1/2,-y+1/2,-z
-x+1/2,y+1/2,z
y,x,z+1/2
-y,-x,-z+1/2
y,x+1/2,z+1
-y,-x+1/2,-z+1
y+1/2,x,z+1
-y+1/2,-x,-z+1
y+1/2,x+1/2,z+1/2
-y+1/2,-x+1/2,-z+1/2
z,y,x+1/2
-z,-y,-x+1/2
z,y+1/2,x+1
-z,-y+1/2,-x+1
z+1/2,y,x+1
-z+1/2,-y,-x+1
z+1/2,y+1/2,x+1/2
-z+1/2,-y+1/2,-x+1/2
x,z,y+1/2
-x,-z,-y+1/2
x,z+1/2,y+1
-x,-z+1/2,-y+1
x+1/2,z,y+1
-x+1/2,-z,-y+1
x+1/2,z+1/2,y+1/2
-x+1/2,-z+1/2,-y+1/2
y,x,-z+1/2
-y,-x,z+1/2
y,x+1/2,-z+1
-y,-x+1/2,z+1
y+1/2,x,-z+1
-y+1/2,-x,z+1
y+1/2,x+1/2,-z+1/2
-y+1/2,-x+1/2,z+1/2
z,y,-x+1/2
-z,-y,x+1/2
z,y+1/2,-x+1
-z,-y+1/2,x+1
z+1/2,y,-x+1
-z+1/2,-y,x+1
z+1/2,y+1/2,-x+1/2
-z+1/2,-y+1/2,x+1/2
x,z,-y+1/2
-x,-z,y+1/2
x,z+1/2,-y+1
-x,-z+1/2,y+1
x+1/2,z,-y+1
-x+1/2,-z,y+1
x+1/2,z+1/2,-y+1/2
-x+1/2,-z+1/2,y+1/2
-z,y,-x+1/2
z,-y,x+1/2
-z,y+1/2,-x+1
z,-y+1/2,x+1
-z+1/2,y,-x+1
z+1/2,-y,x+1
-z+1/2,y+1/2,-x+1/2
z+1/2,-y+1/2,x+1/2
-x,z,-y+1/2
x,-z,y+1/2
-x,z+1/2,-y+1
x,-z+1/2,y+1
-x+1/2,z,-y+1
x+1/2,-z,y+1
-x+1/2,z+1/2,-y+1/2
x+1/2,-z+1/2,y+1/2
x,-z,-y+1/2
-x,z,y+1/2
x,-z+1/2,-y+1
-x,z+1/2,y+1
x+1/2,-z,-y+1
-x+1/2,z,y+1
x+1/2,-z+1/2,-y+1/2
-x+1/2,z+1/2,y+1/2
y,-x,-z+1/2
-y,x,z+1/2
y,-x+1/2,-z+1
-y,x+1/2,z+1
y+1/2,-x,-z+1
-y+1/2,x,z+1
y+1/2,-x+1/2,-z+1/2
-y+1/2,x+1/2,z+1/2
z,-y,-x+1/2
-z,y,x+1/2
z,-y+1/2,-x+1
-z,y+1/2,x+1
z+1/2,-y,-x+1
-z+1/2,y,x+1
z+1/2,-y+1/2,-x+1/2
-z+1/2,y+1/2,x+1/2
-y,x,-z+1/2
y,-x,z+1/2
-y,x+1/2,-z+1
y,-x+1/2,z+1
-y+1/2,x,-z+1
y+1/2,-x,z+1
-y+1/2,x+1/2,-z+1/2
y+1/2,-x+1/2,z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Sr1 Sr 0.306916(8) 0.279535(8) 0.5000 0.0291 1.0000 Uani S T . . . .
O1 O 0.31679(4) 0.31924(4) 0.45284(4) 0.0328 1.0000 Uani . . . . . .
O2 O 0.26632(4) 0.31141(5) 0.46341(5) 0.0449 1.0000 Uani . . . . . .
O3 O 0.2500 0.2500 0.5000 0.0448 1.0000 Uani S T . . . .
O4 O 0.36636(7) 0.28268(7) 0.5000 0.0450 1.0000 Uani S T . . . .
O5 O 0.22246(19) 0.5000 0.40227(18) 0.0706 0.5000 Uani S T . . . .
O6 O 0.38716(5) 0.38716(5) 0.38716(5) 0.0499 1.0000 Uani S T . . . .
O7 O 0.2500 0.41098(14) 0.2500 0.0694 1.0000 Uani S T . 3 3 .
O8 O 0.29600(5) 0.29600(5) 0.29600(5) 0.0501 1.0000 Uani DS T . 2 2 .
O9 O 0.5000 0.5000 0.5000 0.054(5) 0.5000 Uiso S . . . . .
N1 N 0.31853(6) 0.40976(6) 0.37345(7) 0.0524 1.0000 Uani . . . . . .
N2 N 0.41868(11) 0.29709(11) 0.5000 0.0668 1.0000 Uani S T . . . .
N3 N 0.41751(7) 0.41751(7) 0.41751(7) 0.0606 1.0000 Uani DS T . . . .
N4 N 0.1699(2) 0.5000 0.4004(2) 0.0677 0.5000 Uani S T . . . .
N5 N 0.2323(3) 0.3693(2) 0.2269(3) 0.074(3) 0.2500 Uiso D . . 3 3 .
N6 N 0.27782(17) 0.2639(2) 0.25964(19) 0.057(3) 0.3334 Uiso D . . 2 2 .
C1 C 0.28809(6) 0.32536(6) 0.44856(6) 0.0321 1.0000 Uani . . . . . .
C2 C 0.27887(6) 0.34989(6) 0.42451(6) 0.0314 1.0000 Uani . . . . . .
C3 C 0.30232(7) 0.36807(7) 0.40984(7) 0.0433 1.0000 Uani . . . . . .
C4 C 0.29398(6) 0.39087(8) 0.38729(8) 0.0458 1.0000 Uani . . . . . .
C5 C 0.26185(6) 0.39595(7) 0.37930(6) 0.0352 1.0000 Uani . . . . . .
C6 C 0.25276(7) 0.41873(6) 0.35661(6) 0.0369 1.0000 Uani . . . . . .
C7 C 0.39083(15) 0.29089(16) 0.51348(15) 0.0504 0.5000 Uani . . . . . .
C8 C 0.44027(10) 0.30376(10) 0.52686(10) 0.0720 1.0000 Uani . . . . . .
C9 C 0.1979(3) 0.500000(7) 0.3865(3) 0.0717 0.5000 Uani S T . . . .
C10 C 0.1682(3) 0.500000(7) 0.4355(3) 0.0726 0.5000 Uani S T . . . .
C11 C 0.1406(3) 0.500000(7) 0.3820(3) 0.0761 0.5000 Uani S T . . . .
C12 C 0.4083(2) 0.4076(3) 0.38982(16) 0.0652 0.5000 Uani . . . . . .
C13 C 0.3953(3) 0.4142(4) 0.4443(3) 0.070(4) 0.2500 Uiso D . . . . .
C14 C 0.4473(2) 0.4352(3) 0.4218(3) 0.065(4) 0.2500 Uiso D . . . . .
C15 C 0.250000(10) 0.38162(18) 0.250000(10) 0.0694 1.0000 Uani DS T . 3 3 .
C16 C 0.2169(4) 0.3889(4) 0.2023(4) 0.102(7) 0.2500 Uiso D . . 3 3 .
C17 C 0.2316(5) 0.3344(2) 0.2251(4) 0.089(5) 0.2500 Uiso D . . 3 3 .
C18 C 0.2759(3) 0.29081(19) 0.2751(3) 0.064(3) 0.3333 Uiso D . . 2 2 .
C19 C 0.2535(4) 0.2580(5) 0.2353(2) 0.079(4) 0.3333 Uiso D . . 2 2 .
C20 C 0.3033(3) 0.2410(3) 0.2666(3) 0.081(4) 0.3333 Uiso D . . 2 2 .
H11 H 0.3141 0.4234 0.3606 0.0571 1.0000 Uiso R . . . . .
H12 H 0.3369 0.4068 0.3783 0.0571 1.0000 Uiso R . . . . .
H31 H 0.3240 0.3649 0.4152 0.0535 1.0000 Uiso R . . . . .
H61 H 0.2687 0.4305 0.3459 0.0454 1.0000 Uiso R . . . . .
H71 H 0.3903 0.2907 0.5361 0.0680 0.5000 Uiso R . . . . .
H81 H 0.4324 0.3216 0.5383 0.0748 0.5000 Uiso R . . . . .
H82 H 0.4413 0.2859 0.5406 0.0748 0.5000 Uiso R . . . . .
H83 H 0.4609 0.3084 0.5189 0.0748 0.5000 Uiso R . . . . .
H91 H 0.1992 0.5000 0.3639 0.0868 0.5000 Uiso RS . . . . .
H101 H 0.1465 0.5000 0.4419 0.0859 0.5000 Uiso RS . . . . .
H103 H 0.1784 0.4816 0.4435 0.0859 0.5000 Uiso R . . . . .
H111 H 0.1228 0.5000 0.3960 0.0906 0.5000 Uiso RS . . . . .
H113 H 0.1400 0.4816 0.3690 0.0906 0.5000 Uiso R . . . . .
H121 H 0.4179 0.4162 0.3712 0.0582 0.5000 Uiso R . . . . .
H131 H 0.3774 0.4021 0.4378 0.0831 0.2500 Uiso R . . . . .
H132 H 0.3885 0.4346 0.4511 0.0831 0.2500 Uiso R . . . . .
H133 H 0.4057 0.4036 0.4613 0.0831 0.2500 Uiso R . . . . .
H141 H 0.4590 0.4354 0.4025 0.0767 0.2500 Uiso R . . . . .
H142 H 0.4424 0.4564 0.4279 0.0767 0.2500 Uiso R . . . . .
H154 H 0.2614 0.3761 0.2656 0.0628 0.2500 Uiso R . . 3 3 .
H161 H 0.2194 0.4107 0.2078 0.1242 0.2500 Uiso R . . 3 3 .
H162 H 0.2269 0.3849 0.1825 0.1242 0.2500 Uiso R . . 3 3 .
H163 H 0.1949 0.3840 0.2008 0.1242 0.2500 Uiso R . . 3 3 .
H171 H 0.2434 0.3278 0.2449 0.1090 0.2500 Uiso . . . 3 3 .
H172 H 0.2426 0.3271 0.2067 0.1090 0.2500 Uiso R . . 3 3 .
H173 H 0.2106 0.3262 0.2251 0.1090 0.2500 Uiso R . . 3 3 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Sr -1.5307 3.2498 17.5663 1.5564 9.8184 14.0988 5.4220 0.1664 2.6694 132.3760
2.5064 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Y -2.7962 3.5667 17.7760 1.4029 10.2946 12.8006 5.7263 0.1256 3.2659 104.3540
1.9121 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 . Sr1 . O1 . 49.02(5) yes
O2 . Sr1 . O4 . 127.89(6) yes
O1 . Sr1 . O4 . 78.96(6) yes
O2 . Sr1 . O3 . 70.28(4) yes
O1 . Sr1 . O3 . 115.67(4) yes
O4 . Sr1 . O3 . 155.60(7) yes
O2 . Sr1 . O2 188_554 94.71(10) yes
O1 . Sr1 . O2 188_554 90.80(6) yes
O4 . Sr1 . O2 188_554 87.99(7) yes
O3 . Sr1 . O2 188_554 73.07(5) yes
O2 . Sr1 . O2 171_555 143.26(8) yes
O1 . Sr1 . O2 171_555 162.43(7) yes
O4 . Sr1 . O2 171_555 87.99(7) yes
O3 . Sr1 . O2 171_555 73.07(5) yes
O2 188_554 Sr1 . O2 171_555 76.91(10) yes
O2 . Sr1 . O2 25_556 70.66(8) yes
O1 . Sr1 . O2 25_556 102.58(6) yes
O4 . Sr1 . O2 25_556 127.89(6) yes
O3 . Sr1 . O2 25_556 70.28(4) yes
O2 188_554 Sr1 . O2 25_556 143.26(8) yes
O2 . Sr1 . O1 25_556 102.58(6) yes
O1 . Sr1 . O1 25_556 98.11(8) yes
O4 . Sr1 . O1 25_556 78.96(6) yes
O3 . Sr1 . O1 25_556 115.67(4) yes
O2 188_554 Sr1 . O1 25_556 162.43(7) yes
O2 171_555 Sr1 . O2 25_556 94.71(10) yes
O2 171_555 Sr1 . O1 25_556 90.80(6) yes
O2 25_556 Sr1 . O1 25_556 49.02(5) yes
C1 . O1 . Sr1 . 95.01(13) yes
C1 . O2 . Sr1 . 93.16(15) yes
C1 . O2 . Sr1 174_554 156.14(18) yes
Sr1 . O2 . Sr1 174_554 95.85(6) yes
Sr1 . O3 . Sr1 174_554 90.000(4) yes
Sr1 . O3 . Sr1 8_556 179.996 yes
Sr1 174_554 O3 . Sr1 8_556 90.000(4) yes
Sr1 . O3 . Sr1 171_555 90.000 yes
Sr1 174_554 O3 . Sr1 171_555 179.996 yes
Sr1 8_556 O3 . Sr1 171_555 90.000(4) yes
C7 25_556 O4 . C7 . 55.1(6) yes
C7 25_556 O4 . Sr1 . 148.7(3) yes
C7 . O4 . Sr1 . 148.7(3) yes
C12 9_555 O6 . C12 17_555 51.5(5) yes
C12 9_555 O6 . C12 . 51.5(5) yes
C12 17_555 O6 . C12 . 51.5(5) yes
C18 9_555 O8 . C18 17_555 43.2(7) yes
C18 9_555 O8 . C18 . 43.2(7) yes
C18 17_555 O8 . C18 . 43.2(7) yes
C4 . N1 . H11 . 119.9 no
C4 . N1 . H12 . 120.1 no
H11 . N1 . H12 . 120.0 no
C8 25_556 N2 . C7 25_556 104.7(3) yes
C8 25_556 N2 . C7 . 155.1(4) yes
C7 25_556 N2 . C7 . 50.6(6) yes
C8 25_556 N2 . C8 . 99.9(4) yes
C7 25_556 N2 . C8 . 155.1(4) yes
C7 . N2 . C8 . 104.7(3) yes
C14 9_555 N3 . C14 17_555 53.1(9) yes
C14 9_555 N3 . C13 17_555 76.8(9) yes
C14 17_555 N3 . C13 17_555 119.7(9) yes
C14 9_555 N3 . C13 9_555 119.7(9) yes
C14 17_555 N3 . C13 9_555 71.3(9) yes
C13 17_555 N3 . C13 9_555 119.96(5) yes
C14 9_555 N3 . C12 9_555 121.9(6) yes
C14 17_555 N3 . C12 9_555 163.3(8) yes
C13 17_555 N3 . C12 9_555 69.3(8) yes
C13 9_555 N3 . C12 9_555 117.9(8) yes
C14 9_555 N3 . C12 17_555 140.0(8) yes
C14 17_555 N3 . C12 17_555 121.9(6) yes
C13 17_555 N3 . C12 17_555 117.9(8) yes
C13 9_555 N3 . C12 17_555 86.5(9) yes
C12 9_555 N3 . C12 17_555 49.3(5) yes
C14 9_555 N3 . C12 . 163.3(8) yes
C14 17_555 N3 . C12 . 140.0(8) yes
C13 17_555 N3 . C12 . 86.5(9) yes
C13 9_555 N3 . C12 . 69.3(8) yes
C12 9_555 N3 . C12 . 49.3(5) yes
C14 9_555 N3 . C13 . 71.3(9) yes
C14 17_555 N3 . C13 . 76.8(9) yes
C13 17_555 N3 . C13 . 119.96(5) yes
C13 9_555 N3 . C13 . 119.96(5) yes
C12 9_555 N3 . C13 . 86.5(9) yes
C14 9_555 N3 . C14 . 53.1(9) yes
C14 17_555 N3 . C14 . 53.1(9) yes
C13 17_555 N3 . C14 . 71.3(9) yes
C13 9_555 N3 . C14 . 76.8(9) yes
C12 9_555 N3 . C14 . 140.0(8) yes
C12 17_555 N3 . C12 . 49.3(5) yes
C12 17_555 N3 . C13 . 69.3(8) yes
C12 . N3 . C13 . 117.9(8) yes
C12 17_555 N3 . C14 . 163.3(8) yes
C12 . N3 . C14 . 121.9(6) yes
C13 . N3 . C14 . 119.7(9) yes
C9 . N4 . C10 . 119.3(10) yes
C9 . N4 . C11 . 121.5(10) yes
C10 . N4 . C11 . 119.2(9) yes
C15 . N5 . C16 . 122.9(8) yes
C15 . N5 . C17 . 115.8(7) yes
C16 . N5 . C17 . 121.0(10) yes
O2 . C1 . O1 . 122.6(2) yes
O2 . C1 . C2 . 118.0(2) yes
O1 . C1 . C2 . 119.4(2) yes
C1 . C2 . C6 166_554 120.6(2) yes
C1 . C2 . C3 . 119.7(2) yes
C6 166_554 C2 . C3 . 119.5(2) yes
C2 . C3 . C4 . 120.1(3) yes
C2 . C3 . H31 . 120.0 no
C4 . C3 . H31 . 119.9 no
N1 . C4 . C3 . 118.6(3) yes
N1 . C4 . C5 . 120.8(3) yes
C3 . C4 . C5 . 120.5(2) yes
C4 . C5 . C5 166_554 119.1(3) yes
C4 . C5 . C6 . 121.8(2) yes
C5 166_554 C5 . C6 . 119.0(3) yes
C5 . C6 . C2 166_554 121.4(2) yes
C5 . C6 . H61 . 119.1 no
C2 166_554 C6 . H61 . 119.5 no
N2 . C7 . O4 . 126.8(5) yes
N2 . C7 . H71 . 116.6 no
O4 . C7 . H71 . 116.2 no
N2 . C8 . H81 . 108.9 no
N2 . C8 . H82 . 110.1 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 109.4 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
N4 . C9 . O5 . 120.8(12) yes
N4 . C9 . H91 . 119.6 no
O5 . C9 . H91 . 119.6 no
N4 . C10 . H103 74_565 109.5 no
N4 . C10 . H101 . 109.4 no
H103 74_565 C10 . H101 . 109.5 no
N4 . C10 . H103 . 109.5 no
H103 74_565 C10 . H103 . 109.5 no
H101 . C10 . H103 . 109.5 no
N4 . C11 . H113 74_565 109.3 no
N4 . C11 . H111 . 109.8 no
H113 74_565 C11 . H111 . 109.5 no
N4 . C11 . H113 . 109.3 no
H113 74_565 C11 . H113 . 109.4 no
H111 . C11 . H113 . 109.5 no
N3 . C12 . O6 . 121.1(6) yes
N3 . C12 . H121 . 119.4 no
O6 . C12 . H121 . 119.5 no
N3 . C13 . H131 . 109.5 no
N3 . C13 . H132 . 109.7 no
H131 . C13 . H132 . 109.5 no
N3 . C13 . H133 . 109.2 no
H131 . C13 . H133 . 109.5 no
H132 . C13 . H133 . 109.5 no
N3 . C14 . H142 9_555 106.2 no
N3 . C14 . H141 . 109.9 no
H142 9_555 C14 . H141 . 123.2 no
N3 . C14 . H142 . 108.9 no
H142 9_555 C14 . H142 . 98.2 no
H141 . C14 . H142 . 109.5 no
N5 77_555 C15 . N5 129_555 81.3(3) yes
N5 77_555 C15 . N5 . 134.3(9) yes
N5 129_555 C15 . N5 . 81.3(3) yes
N5 77_555 C15 . N5 182_554 81.3(3) yes
N5 129_555 C15 . N5 182_554 134.3(9) yes
N5 . C15 . N5 182_554 81.3(3) yes
N5 77_555 C15 . H154 129_555 82.8 no
N5 129_555 C15 . H154 129_555 141.2 no
N5 . C15 . H154 129_555 85.0 no
N5 182_554 C15 . H154 129_555 7.1 no
N5 77_555 C15 . H154 182_554 85.0 no
N5 129_555 C15 . H154 182_554 7.1 no
N5 . C15 . H154 182_554 82.8 no
N5 182_554 C15 . H154 182_554 141.2 no
H154 129_555 C15 . H154 182_554 148.2 no
N5 77_555 C15 . H154 77_555 141.2 no
N5 129_555 C15 . H154 77_555 85.0 no
N5 . C15 . H154 77_555 7.1 no
N5 182_554 C15 . H154 77_555 82.8 no
H154 129_555 C15 . H154 77_555 85.7 no
N5 77_555 C15 . O7 . 112.9(4) yes
N5 129_555 C15 . O7 . 112.9(4) yes
N5 . C15 . O7 . 112.9(4) yes
N5 182_554 C15 . O7 . 112.9(4) yes
H154 129_555 C15 . O7 . 105.9 no
N5 77_555 C15 . H154 . 7.1 no
N5 129_555 C15 . H154 . 82.8 no
N5 . C15 . H154 . 141.2 no
N5 182_554 C15 . H154 . 85.0 no
H154 129_555 C15 . H154 . 85.7 no
H154 182_554 C15 . H154 77_555 85.7 no
H154 182_554 C15 . O7 . 105.9 no
H154 77_555 C15 . O7 . 105.9 no
H154 182_554 C15 . H154 . 85.7 no
H154 77_555 C15 . H154 . 148.2 no
O7 . C15 . H154 . 105.9 no
N5 . C16 . H161 . 108.6 no
N5 . C16 . H162 . 108.9 no
H161 . C16 . H162 . 109.5 no
N5 . C16 . H163 . 110.9 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
N5 . C17 . H171 . 103.1 no
N5 . C17 . H172 . 110.7 no
H171 . C17 . H172 . 110.2 no
N5 . C17 . H173 . 112.4 no
H171 . C17 . H173 . 110.9 no
H172 . C17 . H173 . 109.5 no
O8 . C18 . C18 9_555 68.4(3) yes
O8 . C18 . C18 17_555 68.4(3) yes
C18 9_555 C18 . C18 17_555 60.000 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sr1 . O2 . 2.6609(19) yes
Sr1 . O1 . 2.6258(16) yes
Sr1 . O4 . 2.503(3) yes
Sr1 . O3 . 2.6969(4) yes
Sr1 . O2 188_554 2.4745(18) yes
Sr1 . O2 171_555 2.4745(18) yes
Sr1 . O2 25_556 2.6609(19) yes
Sr1 . O1 25_556 2.6258(16) yes
O1 . C1 . 1.247(3) yes
O2 . C1 . 1.254(3) yes
O4 . C7 25_556 1.225(7) yes
O4 . C7 . 1.225(7) yes
O5 . C9 . 1.228(14) yes
O6 . C12 9_555 1.242(7) yes
O6 . C12 17_555 1.242(7) yes
O6 . C12 . 1.242(7) yes
O7 . C15 . 1.235(8) yes
O8 . C18 9_555 1.2400(10) yes
O8 . C18 17_555 1.2400(10) yes
O8 . C18 . 1.2400(10) yes
N1 . C4 . 1.427(4) yes
N1 . H11 . 0.810 no
N1 . H12 . 0.810 no
N2 . C8 25_556 1.476(5) yes
N2 . C7 25_556 1.327(7) yes
N2 . C7 . 1.327(7) yes
N2 . C8 . 1.476(5) yes
N3 . C14 9_555 1.4700(10) yes
N3 . C14 17_555 1.4700(10) yes
N3 . C13 17_555 1.4698(10) yes
N3 . C13 9_555 1.4698(10) yes
N3 . C12 9_555 1.296(7) yes
N3 . C12 17_555 1.296(7) yes
N3 . C12 . 1.296(7) yes
N3 . C13 . 1.4698(10) yes
N3 . C14 . 1.4700(10) yes
N4 . C9 . 1.315(14) yes
N4 . C10 . 1.477(13) yes
N4 . C11 . 1.455(14) yes
N5 . C15 . 1.330(11) yes
N5 . C16 . 1.4700(10) yes
N5 . C17 . 1.4699(10) yes
C1 . C2 . 1.496(3) yes
C2 . C6 166_554 1.382(4) yes
C2 . C3 . 1.392(4) yes
C3 . C4 . 1.394(4) yes
C3 . H31 . 0.950 no
C4 . C5 . 1.409(4) yes
C5 . C5 166_554 1.405(5) yes
C5 . C6 . 1.405(3) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.951 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C10 . H103 74_565 0.950 no
C10 . H101 . 0.950 no
C10 . H103 . 0.950 no
C11 . H113 74_565 0.950 no
C11 . H111 . 0.950 no
C11 . H113 . 0.950 no
C12 . H121 . 0.950 no
C13 . H131 . 0.950 no
C13 . H132 . 0.950 no
C13 . H133 . 0.950 no
C14 . H142 9_555 0.996 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C15 . H154 129_555 0.847 no
C15 . H154 182_554 0.847 no
C15 . H154 77_555 0.847 no
C15 . H154 . 0.847 no
C16 . H161 . 0.950 no
C16 . H162 . 0.950 no
C16 . H163 . 0.950 no
C17 . H171 . 1.009 no
C17 . H172 . 0.950 no
C17 . H173 . 0.950 no
C18 . C18 9_555 0.913(14) yes
C18 . C18 17_555 0.913(14) yes
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
N1 . H11 . O1 9_555 157 0.81 2.23 2.994(11) yes
N1 . H12 . O6 . 167 0.81 2.30 3.093(11) yes
N1 . H12 . C12 17_555 162 0.81 2.54 3.325(11) yes
C10 . H103 . C8 189_555 167 0.95 2.26 3.196(11) yes
C15 . H154 . C16 77_555 146 0.85 1.71 2.460(11) yes
C15 . H154 . C17 77_555 121 0.85 1.82 2.373(11) yes
C16 . H161 . C1 85_555 124 0.95 2.47 3.100(11) yes
C16 . H162 . C6 77_555 132 0.95 2.34 3.058(11) yes
C17 . H171 . N6 17_555 132 1.01 2.35 3.118(11) yes
C20 121_555 H171 . N5 . 128 1.14 1.96 2.816(11) yes
C20 121_555 H171 . N5 77_555 157 1.14 2.35 3.431(11) yes
C20 121_555 H171 . N5 129_555 156 1.14 2.11 3.186(11) yes
C20 121_555 H171 . N5 182_554 131 1.14 2.21 3.090(11) yes
C17 . H171 . C17 77_555 153 1.01 1.66 2.603(11) yes
C17 . H171 . C18 . 152 1.01 2.43 3.354(11) yes
C17 . H171 . C18 182_554 121 1.01 2.17 2.830(11) yes
C20 121_555 H171 . C15 . 160 1.14 2.29 3.389(11) yes
C17 . H171 . C20 174_554 153 1.01 1.52 2.467(11) yes
C20 121_555 H171 . C17 77_555 122 1.14 1.66 2.467(11) yes
