#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:27:03 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705905.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_7705905
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         'C168 H231.99 Cl6 N40 O56 Sr11'
_chemical_formula_sum            'C168 H231.99 Cl6 N40 O56 Sr11'
_chemical_formula_weight         4884.45
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2020-09-24 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            1
_cell_length_a                   16.8066(5)
_cell_length_b                   16.8066(5)
_cell_length_c                   17.7945(7)
_cell_measurement_reflns_used    612
_cell_measurement_temperature    120
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      10.00
_cell_volume                     5026.3(3)
_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      120
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.014
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12768
_diffrn_reflns_theta_full        26.074
_diffrn_reflns_theta_max         26.074
_diffrn_reflns_theta_min         1.667
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.063
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2487.989
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.86
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2133
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0010437
_refine_ls_shift/su_mean         0.0000305
_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: 
 3.74 3.48 2.07 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0683
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0683
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              0
_reflns_number_gt                2133
_reflns_number_total             2580
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   1.26
_oxford_diffrn_Wilson_scale      514.49
_oxford_refine_ls_r_factor_ref   0.0416
_oxford_refine_ls_scale          0.071804(15)
_oxford_reflns_number_all        2571
_cod_data_source_file            d0dt03325a2.cif
_cod_data_source_block           I_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        5026.3(4)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_database_code               7705905
_oxford_refine_reflns_threshold_expression I>2.0\s(I)
_oxford_refine_ls_r_factor_all   0.0536
_oxford_refine_ls_wr_factor_all  0.0689
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
y,-x,z
-y,x,-z
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 0.66112(2) 0.55689(2) 0.5000 0.0162 1.0000 Uani S T . . . .
Sr2 Sr 0.5000 0.5000 0.67224(5) 0.0260 0.7500 Uani S T . . . .
Cl1 Cl 0.5000 0.5000 0.46335(19) 0.0230 0.5000 Uani S T . . . .
Cl2 Cl 0.5000 1.0000 0.7500 0.0434 1.0000 Uani S T . . . .
O1 O 0.74001(14) 0.49691(14) 0.38971(14) 0.0263 1.0000 Uani . . . . . .
O2 O 0.6590(3) 0.4130(3) 0.4400(3) 0.0275 0.5000 Uani . . . . . .
O3 O 0.4921(2) 0.6115(2) 0.7646(2) 0.0404 0.7500 Uani . . . . . .
O4 O 0.7738(2) 0.6534(2) 0.4826(2) 0.0216 0.5000 Uani . . . . . .
O5 O 0.4273(7) 0.1755(7) 0.0333(7) 0.050(3) 0.2500 Uiso . . . . . .
O6 O 0.6217(3) 0.4353(3) 0.3984(3) 0.0241 0.5000 Uani . . . . . .
N1 N 0.91492(18) 0.32350(18) 0.22949(18) 0.0328 1.0000 Uani . . . . . .
N2 N 0.5527(3) 0.6920(3) 0.8641(3) 0.0422 0.7500 Uani . . . . . .
N3 N 0.7827(4) 0.7885(4) 0.4598(4) 0.0379(15) 0.5000 Uiso . . . . . .
N4 N 0.5369(9) 0.1040(9) 0.0475(9) 0.052(4) 0.2500 Uiso . . . . . .
C1 C 0.6920(13) 0.4356(14) 0.3753(13) 0.0162 0.5000 Uani . . . . . .
C2 C 0.7307(2) 0.3704(2) 0.3309(2) 0.0288 1.0000 Uani . . . . . .
C3 C 0.8067(2) 0.3757(2) 0.3030(2) 0.0273 1.0000 Uani . . . . . .
C4 C 0.8364(2) 0.3173(2) 0.2553(2) 0.0287 1.0000 Uani . . . . . .
C5 C 0.7877(2) 0.2531(2) 0.2340(2) 0.0262 1.0000 Uani . . . . . .
C6 C 0.8190(2) 0.1922(2) 0.18871(19) 0.0270 1.0000 Uani . . . . . .
C7 C 0.5063(3) 0.6691(3) 0.8075(3) 0.0375 0.7500 Uani . . . . . .
C8 C 0.5437(3) 0.7720(3) 0.8966(3) 0.0417 0.7500 Uani . . . . . .
C9 C 0.6149(3) 0.6402(3) 0.8931(3) 0.0394 0.7500 Uani . . . . . .
C10 C 0.8001(4) 0.7129(4) 0.4481(4) 0.0333(17) 0.5000 Uiso . . . . . .
C11 C 0.7259(5) 0.8125(4) 0.5198(4) 0.042(2) 0.5000 Uiso . . . . . .
C12 C 0.8171(5) 0.8505(5) 0.4148(5) 0.0405(19) 0.5000 Uiso . . . . . .
C13 C 0.4602(10) 0.1112(10) 0.0290(9) 0.045(4) 0.2500 Uiso . . . . . .
C14 C 0.5827(11) 0.1768(11) 0.0760(11) 0.049(4) 0.2500 Uiso . . . . . .
C15 C 0.5741(10) 0.0253(10) 0.0458(10) 0.046(4) 0.2500 Uiso . . . . . .
C16 C 0.7092(13) 0.4349(17) 0.3900(13) 0.0193 0.5000 Uani . . . . . .
H11 H 0.9436 0.2960 0.2023 0.0393 1.0000 Uiso R . . . . .
H12 H 0.9414 0.3599 0.2487 0.0393 1.0000 Uiso R . . . . .
H31 H 0.8398 0.4209 0.3150 0.0337 1.0000 Uiso R . . . . .
H61 H 0.8727 0.1939 0.1721 0.0331 1.0000 Uiso R . . . . .
H71 H 0.4713 0.7103 0.7955 0.0503 0.7500 Uiso R . . . . .
H81 H 0.5809 0.7787 0.9363 0.0473 0.7500 Uiso R . . . . .
H82 H 0.4913 0.7783 0.9155 0.0473 0.7500 Uiso R . . . . .
H83 H 0.5533 0.8108 0.8588 0.0473 0.7500 Uiso R . . . . .
H91 H 0.6416 0.6662 0.9332 0.0455 0.7500 Uiso R . . . . .
H92 H 0.6518 0.6287 0.8541 0.0455 0.7500 Uiso R . . . . .
H93 H 0.5919 0.5921 0.9108 0.0455 0.7500 Uiso R . . . . .
H101 H 0.8370 0.7026 0.4087 0.0390 0.5000 Uiso R . . . . .
H111 H 0.7440 0.8472 0.5490 0.0452 0.5000 Uiso R . . . . .
H112 H 0.6765 0.8343 0.5127 0.0452 0.5000 Uiso R . . . . .
H113 H 0.7067 0.7684 0.5478 0.0452 0.5000 Uiso R . . . . .
H121 H 0.8138 0.8353 0.3622 0.0402 0.5000 Uiso R . . . . .
H122 H 0.7994 0.9021 0.4207 0.0402 0.5000 Uiso R . . . . .
H123 H 0.8753 0.8499 0.4258 0.0402 0.5000 Uiso R . . . . .
H141 H 0.6361 0.1624 0.0870 0.0553 0.2500 Uiso R . . . . .
H142 H 0.5581 0.1971 0.1201 0.0553 0.2500 Uiso R . . . . .
H143 H 0.5822 0.2164 0.0380 0.0553 0.2500 Uiso R . . . . .
H151 H 0.6284 0.0288 0.0602 0.0520 0.2500 Uiso R . . . . .
H152 H 0.5467 -0.0091 0.0792 0.0520 0.2500 Uiso R . . . . .
H155 H 0.5706 0.0049 -0.0039 0.0520 0.2500 Uiso R . . . . .
H156 H 0.4317 0.0656 0.0125 0.0530 0.2500 Uiso R . . . . .
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'
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'
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'
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 5_655 Sr1 . O2 14_656 53.5(3) yes
O2 5_655 Sr1 . O6 . 96.46(19) yes
O2 14_656 Sr1 . O6 . 133.80(15) yes
O2 5_655 Sr1 . O2 . 118.2(3) yes
O2 14_656 Sr1 . O2 . 146.7(2) yes
O6 . Sr1 . O2 . 21.71(13) yes
O2 5_655 Sr1 . O1 . 102.12(13) yes
O2 14_656 Sr1 . O1 . 153.68(14) yes
O6 . Sr1 . O1 . 49.12(11) yes
O2 . Sr1 . O1 . 48.76(11) yes
O2 5_655 Sr1 . O4 . 82.72(15) yes
O2 14_656 Sr1 . O4 . 89.08(16) yes
O6 . Sr1 . O4 . 124.65(13) yes
O2 . Sr1 . O4 . 123.44(14) yes
O1 . Sr1 . O4 . 76.76(10) yes
O2 5_655 Sr1 . O6 14_656 71.95(17) yes
O2 14_656 Sr1 . O6 14_656 22.91(14) yes
O6 . Sr1 . O6 14_656 126.27(17) yes
O2 . Sr1 . O6 14_656 129.84(14) yes
O1 . Sr1 . O6 14_656 172.72(11) yes
O2 5_655 Sr1 . O6 10_556 133.80(15) yes
O2 14_656 Sr1 . O6 10_556 96.46(19) yes
O6 . Sr1 . O6 10_556 80.2(2) yes
O2 . Sr1 . O6 10_556 65.87(16) yes
O1 . Sr1 . O6 10_556 109.11(11) yes
O2 5_655 Sr1 . O1 10_556 153.68(14) yes
O2 14_656 Sr1 . O1 10_556 102.12(13) yes
O6 . Sr1 . O1 10_556 109.11(11) yes
O2 . Sr1 . O1 10_556 87.52(13) yes
O1 . Sr1 . O1 10_556 99.36(11) yes
O2 5_655 Sr1 . O2 10_556 146.7(2) yes
O2 14_656 Sr1 . O2 10_556 118.2(3) yes
O6 . Sr1 . O2 10_556 65.87(16) yes
O2 . Sr1 . O2 10_556 47.7(2) yes
O1 . Sr1 . O2 10_556 87.52(13) yes
O2 5_655 Sr1 . O4 10_556 89.08(16) yes
O2 14_656 Sr1 . O4 10_556 82.72(15) yes
O6 . Sr1 . O4 10_556 136.62(13) yes
O2 . Sr1 . O4 10_556 130.57(14) yes
O1 . Sr1 . O4 10_556 87.61(10) yes
O2 5_655 Sr1 . O6 5_655 22.91(14) yes
O2 14_656 Sr1 . O6 5_655 71.95(17) yes
O6 . Sr1 . O6 5_655 73.56(19) yes
O2 . Sr1 . O6 5_655 95.27(18) yes
O1 . Sr1 . O6 5_655 87.50(12) yes
O2 5_655 Sr1 . Cl1 . 69.68(12) yes
O2 14_656 Sr1 . Cl1 . 81.50(12) yes
O6 . Sr1 . Cl1 . 53.43(10) yes
O2 . Sr1 . Cl1 . 66.49(11) yes
O1 . Sr1 . Cl1 . 100.23(8) yes
O4 . Sr1 . O6 14_656 106.16(13) yes
O4 . Sr1 . O6 10_556 136.62(13) yes
O6 14_656 Sr1 . O6 10_556 73.56(19) yes
O4 . Sr1 . O1 10_556 87.61(10) yes
O6 14_656 Sr1 . O1 10_556 87.50(12) yes
O6 10_556 Sr1 . O1 10_556 49.12(11) yes
O4 . Sr1 . O2 10_556 130.57(14) yes
O6 14_656 Sr1 . O2 10_556 95.27(18) yes
O6 10_556 Sr1 . O2 10_556 21.71(13) yes
O1 10_556 Sr1 . O2 10_556 48.76(11) yes
O4 . Sr1 . O4 10_556 14.11(17) yes
O6 14_656 Sr1 . O4 10_556 96.39(13) yes
O6 10_556 Sr1 . O4 10_556 124.65(13) yes
O1 10_556 Sr1 . O4 10_556 76.76(10) yes
O2 10_556 Sr1 . O4 10_556 123.44(14) yes
O4 . Sr1 . O6 5_655 96.39(13) yes
O6 14_656 Sr1 . O6 5_655 85.6(2) yes
O6 10_556 Sr1 . O6 5_655 126.27(17) yes
O1 10_556 Sr1 . O6 5_655 172.72(11) yes
O2 10_556 Sr1 . O6 5_655 129.84(14) yes
O4 . Sr1 . Cl1 . 151.10(10) yes
O6 14_656 Sr1 . Cl1 . 73.93(11) yes
O6 10_556 Sr1 . Cl1 . 71.91(11) yes
O1 10_556 Sr1 . Cl1 . 121.02(7) yes
O2 10_556 Sr1 . Cl1 . 77.29(11) yes
O4 10_556 Sr1 . O6 5_655 106.16(13) yes
O4 10_556 Sr1 . Cl1 . 158.42(10) yes
O6 5_655 Sr1 . Cl1 . 54.72(11) yes
Cl1 2_666 Sr2 . O3 . 131.16(9) yes
Cl1 2_666 Sr2 . O6 14_656 61.50(10) yes
O3 . Sr2 . O6 14_656 75.71(13) yes
Cl1 2_666 Sr2 . O6 2_666 61.50(10) yes
O3 . Sr2 . O6 2_666 87.89(13) yes
O6 14_656 Sr2 . O6 2_666 76.84(9) yes
Cl1 2_666 Sr2 . O6 6_566 61.50(10) yes
O3 . Sr2 . O6 6_566 151.04(13) yes
O6 14_656 Sr2 . O6 6_566 123.0(2) yes
O6 2_666 Sr2 . O6 6_566 76.84(9) yes
Cl1 2_666 Sr2 . O3 5_655 131.16(9) yes
O3 . Sr2 . O3 5_655 64.33(10) yes
O6 14_656 Sr2 . O3 5_655 131.67(13) yes
O6 2_666 Sr2 . O3 5_655 75.71(13) yes
O6 6_566 Sr2 . O3 5_655 87.89(13) yes
Cl1 2_666 Sr2 . O3 9_665 131.16(9) yes
O3 . Sr2 . O3 9_665 97.67(18) yes
O6 14_656 Sr2 . O3 9_665 151.04(13) yes
O6 2_666 Sr2 . O3 9_665 131.67(13) yes
O6 6_566 Sr2 . O3 9_665 75.71(13) yes
Cl1 2_666 Sr2 . O3 13_565 131.16(9) yes
O3 . Sr2 . O3 13_565 64.33(10) yes
O6 14_656 Sr2 . O3 13_565 87.89(13) yes
O6 2_666 Sr2 . O3 13_565 151.04(13) yes
O6 6_566 Sr2 . O3 13_565 131.67(13) yes
Cl1 2_666 Sr2 . O6 10_556 61.50(10) yes
O3 . Sr2 . O6 10_556 131.67(13) yes
O6 14_656 Sr2 . O6 10_556 76.84(9) yes
O6 2_666 Sr2 . O6 10_556 123.0(2) yes
O6 6_566 Sr2 . O6 10_556 76.84(9) yes
O3 5_655 Sr2 . O3 9_665 64.33(10) yes
O3 5_655 Sr2 . O3 13_565 97.67(18) yes
O3 9_665 Sr2 . O3 13_565 64.33(10) yes
O3 5_655 Sr2 . O6 10_556 151.04(13) yes
O3 9_665 Sr2 . O6 10_556 87.89(13) yes
O3 13_565 Sr2 . O6 10_556 75.71(13) yes
Sr2 2_666 Cl1 . Sr1 . 102.80(6) yes
Sr2 2_666 Cl1 . Sr1 5_655 102.80(6) yes
Sr1 . Cl1 . Sr1 5_655 87.19(3) yes
Sr2 2_666 Cl1 . Sr1 2_666 102.80(6) yes
Sr1 . Cl1 . Sr1 2_666 154.41(13) yes
Sr1 5_655 Cl1 . Sr1 2_666 87.19(3) yes
Sr2 2_666 Cl1 . Sr1 6_566 102.80(6) yes
Sr1 . Cl1 . Sr1 6_566 87.19(3) yes
Sr1 5_655 Cl1 . Sr1 6_566 154.41(13) yes
Sr1 2_666 Cl1 . Sr1 6_566 87.19(3) yes
C1 . O1 . C16 . 16.2(15) yes
C1 . O1 . Sr1 . 97.9(12) yes
C16 . O1 . Sr1 . 96.8(13) yes
Sr1 6_566 O2 . C16 . 160.1(11) yes
Sr1 6_566 O2 . Sr1 . 107.92(17) yes
C16 . O2 . Sr1 . 90.5(12) yes
C7 . O3 . Sr2 . 165.7(4) yes
C10 . O4 . Sr1 . 147.2(4) yes
C1 . O6 . Sr1 . 89.2(9) yes
C1 . O6 . Sr1 6_566 127.8(11) yes
Sr1 . O6 . Sr1 6_566 95.89(15) yes
C1 . O6 . Sr2 2_666 125.1(10) yes
Sr1 . O6 . Sr2 2_666 100.97(14) yes
Sr1 6_566 O6 . Sr2 2_666 104.91(16) yes
C4 . N1 . H11 . 134.5 no
C4 . N1 . H12 . 115.2 no
H11 . N1 . H12 . 109.9 no
C7 . N2 . C8 . 120.1(5) yes
C7 . N2 . C9 . 121.1(5) yes
C8 . N2 . C9 . 118.7(5) yes
C10 . N3 . C11 . 121.2(7) yes
C10 . N3 . C12 . 121.3(7) yes
C11 . N3 . C12 . 117.5(6) yes
C13 . N4 . C14 . 119.5(15) yes
C13 . N4 . C15 . 119.4(15) yes
C14 . N4 . C15 . 120.9(14) yes
O1 . C1 . O6 . 120.7(18) yes
O1 . C1 . C2 . 113.7(18) yes
O6 . C1 . C2 . 125.6(17) yes
C1 . C2 . C6 4_655 115.1(9) yes
C1 . C2 . C3 . 123.2(10) yes
C6 4_655 C2 . C3 . 121.2(3) yes
C1 . C2 . C16 . 14.6(10) yes
C6 4_655 C2 . C16 . 123.9(10) yes
C3 . C2 . C16 . 114.7(9) yes
C2 . C3 . C4 . 120.6(3) yes
C2 . C3 . H31 . 120.5 no
C4 . C3 . H31 . 118.9 no
N1 . C4 . C3 . 119.0(3) yes
N1 . C4 . C5 . 121.2(3) yes
C3 . C4 . C5 . 119.8(3) yes
C4 . C5 . C5 4_655 118.6(4) yes
C4 . C5 . C6 . 119.6(3) yes
C5 4_655 C5 . C6 . 121.3(4) yes
C5 . C6 . C2 4_655 118.0(3) yes
C5 . C6 . H61 . 120.9 no
C2 4_655 C6 . H61 . 121.1 no
N2 . C7 . O3 . 142.6(5) yes
N2 . C7 . H71 . 109.1 no
O3 . C7 . H71 . 108.2 no
N2 . C8 . H81 . 109.4 no
N2 . C8 . H82 . 109.6 no
H81 . C8 . H82 . 109.5 no
N2 . C8 . H83 . 109.3 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
N2 . C9 . H91 . 109.4 no
N2 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.5 no
N2 . C9 . H93 . 109.5 no
H91 . C9 . H93 . 109.5 no
H92 . C9 . H93 . 109.5 no
N3 . C10 . O4 . 127.6(7) yes
N3 . C10 . H101 . 115.8 no
O4 . C10 . H101 . 116.6 no
N3 . C11 . H111 . 113.6 no
N3 . C11 . H112 . 126.2 no
H111 . C11 . H112 . 97.8 no
N3 . C11 . H113 . 112.4 no
H111 . C11 . H113 . 110.0 no
H112 . C11 . H113 . 94.5 no
N3 . C12 . H121 . 109.0 no
N3 . C12 . H122 . 119.2 no
H121 . C12 . H122 . 109.8 no
N3 . C12 . H123 . 106.1 no
H121 . C12 . H123 . 104.0 no
H122 . C12 . H123 . 107.6 no
N4 . C13 . O5 . 120.3(17) yes
N4 . C13 . H156 . 119.2 no
O5 . C13 . H156 . 120.5 no
N4 . C14 . H141 . 109.8 no
N4 . C14 . H142 . 110.0 no
H141 . C14 . H142 . 109.5 no
N4 . C14 . H143 . 108.6 no
H141 . C14 . H143 . 109.5 no
H142 . C14 . H143 . 109.5 no
N4 . C15 . H151 . 110.5 no
N4 . C15 . H152 . 109.3 no
H151 . C15 . H152 . 109.5 no
N4 . C15 . H155 . 108.6 no
H151 . C15 . H155 . 109.5 no
H152 . C15 . H155 . 109.5 no
C2 . C16 . O2 . 115.1(19) yes
C2 . C16 . O1 . 121(2) yes
O2 . C16 . O1 . 124(2) 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 5_655 2.374(5) yes
Sr1 . O2 14_656 2.374(5) yes
Sr1 . O6 . 2.807(5) yes
Sr1 . O2 . 2.645(5) yes
Sr1 . O1 . 2.574(2) yes
Sr1 . O4 . 2.514(4) yes
Sr1 . O6 14_656 2.661(5) yes
Sr1 . O6 10_556 2.807(5) yes
Sr1 . O1 10_556 2.574(2) yes
Sr1 . O2 10_556 2.645(5) yes
Sr1 . O4 10_556 2.514(4) yes
Sr1 . O6 5_655 2.661(5) yes
Sr1 . Cl1 . 2.9448(8) yes
Sr2 . Cl1 2_666 2.413(3) yes
Sr2 . O3 . 2.496(4) yes
Sr2 . O6 14_656 2.636(5) yes
Sr2 . O6 2_666 2.636(5) yes
Sr2 . O6 6_566 2.636(5) yes
Sr2 . O3 5_655 2.496(4) yes
Sr2 . O3 9_665 2.496(4) yes
Sr2 . O3 13_565 2.496(4) yes
Sr2 . O6 10_556 2.636(5) yes
O1 . C1 . 1.33(2) yes
O1 . C16 . 1.16(3) yes
O2 . C16 . 1.28(3) yes
O3 . C7 . 1.256(6) yes
O4 . C10 . 1.253(8) yes
O5 . C13 . 1.215(19) yes
O6 . C1 . 1.25(3) yes
N1 . C4 . 1.401(4) yes
N1 . H11 . 0.824 no
N1 . H12 . 0.830 no
N2 . C7 . 1.329(7) yes
N2 . C8 . 1.472(7) yes
N2 . C9 . 1.455(7) yes
N3 . C10 . 1.321(10) yes
N3 . C11 . 1.488(9) yes
N3 . C12 . 1.436(10) yes
N4 . C13 . 1.34(2) yes
N4 . C14 . 1.53(2) yes
N4 . C15 . 1.46(2) yes
C1 . C2 . 1.50(2) yes
C2 . C6 4_655 1.390(5) yes
C2 . C3 . 1.372(5) yes
C2 . C16 . 1.55(3) yes
C3 . C4 . 1.391(5) yes
C3 . H31 . 0.965 no
C4 . C5 . 1.405(5) yes
C5 . C5 4_655 1.391(7) yes
C5 . C6 . 1.406(4) yes
C6 . H61 . 0.950 no
C7 . H71 . 0.934 no
C8 . H81 . 0.950 no
C8 . H82 . 0.950 no
C8 . H83 . 0.950 no
C9 . H91 . 0.950 no
C9 . H92 . 0.950 no
C9 . H93 . 0.950 no
C10 . H101 . 0.950 no
C11 . H111 . 0.837 no
C11 . H112 . 0.915 no
C11 . H113 . 0.950 no
C12 . H121 . 0.972 no
C12 . H122 . 0.924 no
C12 . H123 . 0.997 no
C13 . H156 . 0.950 no
C14 . H141 . 0.950 no
C14 . H142 . 0.950 no
C14 . H143 . 0.950 no
C15 . H151 . 0.950 no
C15 . H152 . 0.950 no
C15 . H155 . 0.950 no
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 16_645 166 0.82 2.14 2.943(14) yes
C6 . H61 . O1 16_645 162 0.95 2.57 3.487(14) yes
C7 . H71 . N1 3_455 160 0.93 2.43 3.320(14) yes
O5 2_666 H81 . N2 . 157 0.95 2.00 2.901(14) yes
C8 . H81 . O5 9_666 133 0.95 1.90 2.633(14) yes
C8 . H81 . N3 11_665 131 0.95 2.59 3.288(14) yes
O5 2_666 H81 . C9 . 163 0.95 2.52 3.437(14) yes
C8 . H81 . C10 11_665 138 0.95 2.02 2.791(14) yes
C8 . H82 . C14 2_666 152 0.95 1.46 2.344(14) yes
C9 . H91 . N3 4_666 171 0.95 2.41 3.354(14) yes
C9 . H91 . N3 11_665 147 0.95 1.56 2.410(14) yes
C9 . H91 . C10 11_665 135 0.95 2.27 3.016(14) yes
C9 . H91 . C11 4_666 140 0.95 2.41 3.193(14) yes
C12 11_665 H91 . C8 . 134 0.82 2.51 3.133(14) yes
C9 . H92 . C7 13_565 121 0.95 2.43 3.036(14) yes
C10 . H101 . C8 11_664 132 0.95 2.06 2.791(14) yes
C11 . H111 . C9 4_666 129 0.84 2.60 3.193(14) yes
C11 . H111 . C12 10_556 129 0.84 1.39 2.028(14) yes
N3 10_556 H111 . C14 15_565 167 1.19 1.70 2.875(14) yes
C11 . H112 . N4 15_565 137 0.92 2.56 3.293(14) yes
C11 10_556 H112 . N4 15_565 142 1.07 2.56 3.470(14) yes
C11 10_556 H112 . C14 15_565 127 1.07 1.79 2.587(14) yes
C11 . H113 . C2 14_656 143 0.95 2.60 3.401(14) yes
C12 . H123 . N2 11_664 123 1.00 1.78 2.473(14) yes
C14 . H141 . C3 4_655 130 0.95 2.27 2.978(14) yes
C15 . H151 . O1 4_655 165 0.95 2.42 3.350(14) yes
C15 . H152 . N4 9_655 126 0.95 2.20 2.864(14) yes
C15 . H155 . C13 2_655 124 0.95 2.07 2.715(14) yes
C15 10_555 H155 . C13 9_655 131 0.82 2.10 2.715(14) yes
C15 10_555 H155 . C15 . 133 0.82 0.95 1.628(14) yes
C13 . H156 . C15 2_655 150 0.95 1.85 2.715(14) yes
C13 . H156 . C15 9_655 132 0.95 1.64 2.385(14) yes
C13 10_555 H156 . C15 9_655 150 1.17 1.64 2.715(14) yes
