#------------------------------------------------------------------------------
#$Date: 2020-12-09 05:27:03 +0200 (Wed, 09 Dec 2020) $
#$Revision: 259705 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/59/7705909.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_7705909
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         'C33 H37 N5 O12 Sr2'
_chemical_formula_sum            'C33 H37 N5 O12 Sr2'
_chemical_formula_weight         870.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.269(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.096(5)
_cell_length_b                   12.176(3)
_cell_length_c                   14.196(3)
_cell_measurement_reflns_used    209
_cell_measurement_temperature    130
_cell_measurement_theta_max      20
_cell_measurement_theta_min      10
_cell_volume                     3631.0(15)
_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 0.986
_diffrn_measured_fraction_theta_max 0.979
_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  0.052
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            59753
_diffrn_reflns_theta_full        25.076
_diffrn_reflns_theta_max         25.587
_diffrn_reflns_theta_min         0.969
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.006
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
 Analytical Absorption (De Meulenaer & Tompa, 1965) 
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.96
_refine_diff_density_min         -0.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4951
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.0004891
_refine_ls_shift/su_mean         0.0000160
_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: 
 3.13 3.27 1.65 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0931
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0873
_reflns_limit_h_max              25
_reflns_limit_h_min              -25
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                4951
_reflns_number_total             6693
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.78
_oxford_diffrn_Wilson_scale      177.79
_oxford_refine_ls_r_factor_ref   0.0564
_oxford_refine_ls_scale          0.09276(2)
_oxford_reflns_number_all        6656
_oxford_reflns_threshold_expression_ref I>2.0\s(I)
_cod_data_source_file            d0dt03325a2.cif
_cod_data_source_block           I_CCDC5
_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        3631.1(15)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_database_code               7705909
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
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 0.25159(2) 0.60419(4) 0.27783(3) 0.0344 1.0000 Uani . . . . . .
Sr2 Sr 0.28352(3) 0.70085(4) 0.56893(3) 0.0325 1.0000 Uani . . . . . .
O1 O 0.2807(2) 0.5336(3) 0.4412(3) 0.0497 1.0000 Uani . . . . . .
O2 O 0.2616(3) 0.4948(3) 0.5834(3) 0.0720 1.0000 Uani . . . . . .
O3 O 0.2810(2) -0.1860(3) 0.2488(2) 0.0466 1.0000 Uani . . . . . .
O4 O 0.2822(2) -0.2236(3) 0.3983(2) 0.0454 1.0000 Uani . . . . . .
O5 O 0.32675(19) 0.6221(3) 0.1414(2) 0.0460 1.0000 Uani . . . . . .
O6 O 0.3569(2) 0.5036(4) 0.2490(3) 0.0689 1.0000 Uani . . . . . .
O7 O 0.16275(19) 0.7181(3) 0.5192(3) 0.0495 1.0000 Uani . . . . . .
O8 O 0.1899(2) 0.8472(4) 0.6225(3) 0.0557 1.0000 Uani . . . . . .
O9 O 0.14512(19) 0.6547(4) 0.3372(3) 0.0605 1.0000 Uani . . . . . .
O10 O 0.3992(2) 0.6557(3) 0.5625(4) 0.0721 1.0000 Uani D . . . 4 .
O11 O 0.1874(2) 0.4225(4) 0.2613(3) 0.0698 1.0000 Uani D . . . 3 .
O12 O 0.0160(3) 0.5914(4) 0.3227(4) 0.0940 1.0000 Uani D . . . 1 .
N1 N 0.2247(6) 0.0928(8) 0.6007(8) 0.0884 0.5000 Uani D . . . . .
N2 N 0.3510(4) 0.2193(6) 0.2454(6) 0.0465 0.5000 Uani D . . . . .
N3 N 0.5662(3) 0.3559(5) 0.1602(6) 0.0516 0.5000 Uani D . . . . .
N4 N -0.0565(4) 0.8133(8) 0.3778(6) 0.0582 0.5000 Uani D . . . . .
N5 N 0.4900(2) 0.6512(4) 0.4855(5) 0.0727 1.0000 Uani D . . . 4 .
N6 N 0.1335(2) 0.2884(5) 0.3283(4) 0.0766 1.0000 Uani D . . . 3 .
N7 N -0.0646(3) 0.4721(4) 0.3185(4) 0.0885 1.0000 Uani D . . . 1 .
C1 C 0.2751(3) 0.4667(5) 0.5044(4) 0.0543 1.0000 Uani . . . . . .
C2 C 0.2769(4) 0.3451(5) 0.4866(4) 0.0572 1.0000 Uani . . . . . .
C3 C 0.2531(4) 0.2728(5) 0.5523(5) 0.0674 1.0000 Uani . . . . . .
C4 C 0.2517(4) 0.1623(5) 0.5358(5) 0.0704 1.0000 Uani D . . . . .
C5 C 0.2735(4) 0.1204(5) 0.4553(4) 0.0578 1.0000 Uani . . . . . .
C6 C 0.2688(3) 0.0057(5) 0.4370(4) 0.0564 1.0000 Uani . . . . . .
C7 C 0.2890(3) -0.0370(5) 0.3530(4) 0.0525 1.0000 Uani . . . . . .
C8 C 0.3153(3) 0.0368(5) 0.2917(5) 0.0547 1.0000 Uani . . . . . .
C9 C 0.3227(3) 0.1490(5) 0.3085(4) 0.0569 1.0000 Uani D . . . . .
C10 C 0.3016(3) 0.1920(5) 0.3904(4) 0.0537 1.0000 Uani . . . . . .
C11 C 0.3015(3) 0.3060(5) 0.4059(4) 0.0571 1.0000 Uani . . . . . .
C12 C 0.2819(3) -0.1572(4) 0.3331(4) 0.0442 1.0000 Uani . . . . . .
C13 C 0.3655(3) 0.5524(5) 0.1734(4) 0.0504 1.0000 Uani . . . . . .
C14 C 0.4199(3) 0.5218(5) 0.1209(4) 0.0456 1.0000 Uani . . . . . .
C15 C 0.4678(3) 0.4555(5) 0.1604(4) 0.0495 1.0000 Uani . . . . . .
C16 C 0.5203(2) 0.4269(4) 0.1147(4) 0.0469 1.0000 Uani D . . . . .
C17 C 0.4755(3) 0.5332(4) -0.0219(4) 0.0413 1.0000 Uani . . . . . .
C18 C 0.4236(3) 0.5608(4) 0.0298(4) 0.0438 1.0000 Uani . . . . . .
C19 C 0.1518(3) 0.8078(5) 0.5592(4) 0.0451 1.0000 Uani . . . . . .
C20 C 0.0898(3) 0.8638(5) 0.5321(4) 0.0487 1.0000 Uani . . . . . .
C21 C 0.0426(3) 0.8131(5) 0.4710(5) 0.0541 1.0000 Uani . . . . . .
C22 C -0.0116(3) 0.8681(5) 0.4410(4) 0.0536 1.0000 Uani D . . . . .
C23 C 0.0229(3) 1.0258(5) 0.5313(4) 0.0493 1.0000 Uani . . . . . .
C24 C 0.0803(3) 0.9698(5) 0.5616(4) 0.0488 1.0000 Uani . . . . . .
C25 C 0.4291(3) 0.6380(4) 0.4929(4) 0.0735 1.0000 Uani D . . . 4 .
C26 C 0.5335(11) 0.6942(8) 0.5636(12) 0.124(10) 0.5000 Uiso D . . . 4 .
C27 C 0.5137(11) 0.6239(9) 0.3941(8) 0.103(7) 0.5000 Uiso D . . . 4 .
C28 C 0.1529(4) 0.3901(6) 0.3218(5) 0.083(3) 0.5000 Uiso D U . 1 3 .
C29 C 0.0894(4) 0.2537(15) 0.3970(7) 0.092(5) 0.5000 Uiso D . . . 3 .
C30 C 0.1504(5) 0.2072(11) 0.2582(7) 0.081(5) 0.5000 Uiso D . . . 3 .
C31 C -0.0158(3) 0.5168(5) 0.2822(5) 0.0893 1.0000 Uani D . . . 1 .
C32 C -0.0843(4) 0.5017(6) 0.4118(4) 0.0921 1.0000 Uani D . . . 1 .
C33 C -0.1038(4) 0.3908(5) 0.2633(6) 0.1021 1.0000 Uani D . . . 1 .
C34 C 0.5135(14) 0.6915(8) 0.5799(9) 0.148(13) 0.5000 Uiso D . . . 2 .
C35 C 0.5394(11) 0.6386(12) 0.4196(17) 0.182(16) 0.5000 Uiso D . . . 2 .
C36 C 0.1743(4) 0.3241(5) 0.2711(6) 0.084(3) 0.5000 Uiso D U . . . .
C37 C 0.1094(5) 0.3750(10) 0.3877(8) 0.084(3) 0.5000 Uiso D U . 2 . .
C38 C 0.1209(7) 0.1720(7) 0.3467(12) 0.118(7) 0.5000 Uiso D . . . . .
H11 H 0.2152 0.0257 0.5907 0.0987 0.5000 Uiso R . . . . .
H12 H 0.2111 0.1188 0.6507 0.0987 0.5000 Uiso R . . . . .
H21 H 0.3590 0.1957 0.1910 0.0509 0.5000 Uiso R . . . . .
H22 H 0.3582 0.2884 0.2550 0.0511 0.5000 Uiso R . . . . .
H31 H 0.5657 0.3412 0.2196 0.0570 0.5000 Uiso R . . . . .
H32 H 0.6027 0.3487 0.1386 0.0570 0.5000 Uiso R . . . . .
H41 H -0.0477 0.7497 0.3563 0.0650 0.5000 Uiso R . . . . .
H42 H -0.0905 0.8436 0.3554 0.0650 0.5000 Uiso R . . . . .
H61 H 0.2588 -0.0510 0.4806 0.0677 1.0000 Uiso R . . . . .
H81 H 0.3286 0.0086 0.2356 0.0651 1.0000 Uiso R . . . . .
H91 H 0.1505 0.6751 0.3930 0.0919 1.0000 Uiso R . . . . .
H92 H 0.1075 0.6360 0.3277 0.0920 1.0000 Uiso R . . . . .
H111 H 0.3115 0.3574 0.3587 0.0673 1.0000 Uiso R . . . . .
H151 H 0.4648 0.4278 0.2212 0.0589 1.0000 Uiso R . . . . .
H181 H 0.3913 0.6052 0.0019 0.0530 1.0000 Uiso R . . . . .
H211 H 0.0488 0.7413 0.4517 0.0652 1.0000 Uiso R . . . . .
H241 H 0.1116 0.9965 0.6027 0.0592 1.0000 Uiso R . . . . .
H251 H 0.4052 0.6127 0.4382 0.0893 1.0000 Uiso R . . . 4 .
H261 H 0.5524 0.7593 0.5398 0.1370 0.5000 Uiso R . . . 4 .
H262 H 0.5663 0.6417 0.5822 0.1370 0.5000 Uiso R . . . 4 .
H263 H 0.5111 0.7128 0.6173 0.1370 0.5000 Uiso R . . . 4 .
H271 H 0.5405 0.5601 0.4000 0.1450 0.5000 Uiso R . . . 4 .
H272 H 0.4792 0.6111 0.3466 0.1450 0.5000 Uiso R . . . 4 .
H273 H 0.5380 0.6860 0.3766 0.1449 0.5000 Uiso R . . . 4 .
H281 H 0.1425 0.4432 0.3670 0.0919 0.5000 Uiso R . . 1 3 .
H291 H 0.0498 0.2374 0.3608 0.1309 0.5000 Uiso R . . . 3 .
H302 H 0.1165 0.2035 0.2083 0.1200 0.5000 Uiso R . . . 3 .
H311 H -0.0028 0.4886 0.2255 0.1070 1.0000 Uiso R . . . 1 .
H321 H -0.0737 0.4435 0.4566 0.1402 1.0000 Uiso R . . . 1 .
H322 H -0.1299 0.5151 0.4068 0.1400 1.0000 Uiso R . . . 1 .
H323 H -0.0621 0.5677 0.4334 0.1400 1.0000 Uiso R . . . 1 .
H331 H -0.1467 0.4197 0.2539 0.1541 1.0000 Uiso R . . . 1 .
H332 H -0.0867 0.3793 0.2031 0.1542 1.0000 Uiso R . . . 1 .
H333 H -0.1037 0.3225 0.2980 0.1542 1.0000 Uiso R . . . 1 .
H341 H 0.4808 0.6745 0.6192 0.1624 0.5000 Uiso R . . . 2 .
H342 H 0.5443 0.6313 0.5911 0.1416 0.5000 Uiso R . . . 2 .
H343 H 0.5274 0.7547 0.5996 0.1451 0.5000 Uiso R . . . 2 .
H351 H 0.5622 0.7051 0.4131 0.2134 0.5000 Uiso R . . . 2 .
H352 H 0.5677 0.5837 0.4461 0.2134 0.5000 Uiso R . . . 2 .
H353 H 0.5214 0.6153 0.3610 0.2134 0.5000 Uiso R . . . 2 .
H361 H 0.1891 0.2276 0.2321 0.1200 0.5000 Uiso R . . . 3 .
H362 H 0.1953 0.2711 0.2379 0.1090 0.5000 Uiso R . . . . .
H371 H 0.1380 0.3779 0.4444 0.1010 0.5000 Uiso R . . . 8 .
H372 H 0.0834 0.3129 0.4397 0.1309 0.5000 Uiso R . . . 3 .
H373 H 0.1098 0.4441 0.3554 0.1011 0.5000 Uiso R . . . 8 .
H374 H 0.0670 0.3597 0.4039 0.1010 0.5000 Uiso R . . . 8 .
H381 H 0.0776 0.1485 0.3315 0.1601 0.5000 Uiso R . . . . .
H382 H 0.1558 0.1363 0.2877 0.1201 0.5000 Uiso R . . . 3 .
H383 H 0.1320 0.1654 0.4138 0.1600 0.5000 Uiso R . . . . .
H384 H 0.1041 0.1903 0.4324 0.1310 0.5000 Uiso R . . . 3 .
H385 H 0.1492 0.1274 0.3132 0.1600 0.5000 Uiso R . . . . .
H386 H 0.2387 0.3007 0.6081 0.0823 1.0000 Uiso R . . . . .
H93 H 0.3390 0.1887 0.2708 0.0677 0.5000 Uiso R . . . . .
H43 H 0.2374 0.1198 0.5754 0.0834 0.5000 Uiso R . . . . .
H221 H -0.0393 0.8362 0.4043 0.0637 0.5000 Uiso R . . . . .
H161 H 0.5491 0.3869 0.1413 0.0556 0.5000 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'
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'
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
O8 4_564 Sr1 . O3 1_565 75.48(13) yes
O8 4_564 Sr1 . O4 1_565 115.98(13) yes
O3 1_565 Sr1 . O4 1_565 47.22(10) yes
O8 4_564 Sr1 . O1 . 162.69(14) yes
O3 1_565 Sr1 . O1 . 115.61(12) yes
O4 1_565 Sr1 . O1 . 70.15(11) yes
O8 4_564 Sr1 . O9 . 80.39(14) yes
O3 1_565 Sr1 . O9 . 92.55(14) yes
O4 1_565 Sr1 . O9 . 76.90(13) yes
O1 . Sr1 . O9 . 85.69(14) yes
O8 4_564 Sr1 . O11 . 84.13(14) yes
O3 1_565 Sr1 . O11 . 158.29(13) yes
O4 1_565 Sr1 . O11 . 143.04(14) yes
O1 . Sr1 . O11 . 82.66(14) yes
O9 . Sr1 . O11 . 76.52(15) yes
O8 4_564 Sr1 . O6 . 110.59(15) yes
O3 1_565 Sr1 . O6 . 102.24(15) yes
O4 1_565 Sr1 . O6 . 107.58(15) yes
O1 . Sr1 . O6 . 81.00(13) yes
O9 . Sr1 . O6 . 163.31(14) yes
O8 4_564 Sr1 . O5 . 68.52(13) yes
O3 1_565 Sr1 . O5 . 68.99(12) yes
O4 1_565 Sr1 . O5 . 105.84(13) yes
O1 . Sr1 . O5 . 126.93(13) yes
O9 . Sr1 . O5 . 146.74(13) yes
O11 . Sr1 . O6 . 91.76(16) yes
O11 . Sr1 . O5 . 110.50(15) yes
O6 . Sr1 . O5 . 48.69(12) yes
O7 . Sr2 . O2 . 85.45(16) yes
O7 . Sr2 . O1 . 85.30(13) yes
O2 . Sr2 . O1 . 47.82(12) yes
O7 . Sr2 . O10 . 160.56(15) yes
O2 . Sr2 . O10 . 88.39(16) yes
O1 . Sr2 . O10 . 76.94(15) yes
O7 . Sr2 . O5 4_565 110.60(13) yes
O2 . Sr2 . O5 4_565 149.87(14) yes
O1 . Sr2 . O5 4_565 153.55(12) yes
O10 . Sr2 . O5 4_565 83.45(14) yes
O7 . Sr2 . O3 4_555 99.62(13) yes
O2 . Sr2 . O3 4_555 80.25(12) yes
O1 . Sr2 . O3 4_555 127.51(12) yes
O10 . Sr2 . O3 4_555 97.47(15) yes
O5 4_565 Sr2 . O3 4_555 72.19(12) yes
O7 . Sr2 . O4 1_565 77.90(13) yes
O2 . Sr2 . O4 1_565 115.88(12) yes
O1 . Sr2 . O4 1_565 69.21(12) yes
O10 . Sr2 . O4 1_565 88.32(15) yes
O5 4_565 Sr2 . O4 1_565 92.88(12) yes
O7 . Sr2 . O8 . 47.58(12) yes
O2 . Sr2 . O8 . 117.49(15) yes
O1 . Sr2 . O8 . 132.83(13) yes
O10 . Sr2 . O8 . 148.91(14) yes
O5 4_565 Sr2 . O8 . 65.51(13) yes
O3 4_555 Sr2 . O4 1_565 163.13(11) yes
O3 4_555 Sr2 . O8 . 72.34(12) yes
O4 1_565 Sr2 . O8 . 94.59(12) yes
C1 . O1 . Sr2 . 90.4(3) yes
C1 . O1 . Sr1 . 151.3(4) yes
Sr2 . O1 . Sr1 . 110.46(14) yes
C1 . O2 . Sr2 . 98.1(4) yes
C12 . O3 . Sr2 4_554 167.5(4) yes
C12 . O3 . Sr1 1_545 96.0(3) yes
Sr2 4_554 O3 . Sr1 1_545 96.48(12) yes
C12 . O4 . Sr2 1_545 159.7(4) yes
C12 . O4 . Sr1 1_545 92.7(3) yes
Sr2 1_545 O4 . Sr1 1_545 107.05(13) yes
C13 . O5 . Sr1 . 95.5(3) yes
C13 . O6 . Sr1 . 96.0(3) yes
C19 . O7 . Sr2 . 99.4(3) yes
C19 . O8 . Sr2 . 89.0(3) yes
H91 . O9 . H92 . 106.5 no
H91 . O9 . Sr1 . 110.1 no
H92 . O9 . Sr1 . 138.1 no
C25 . O10 . Sr2 . 129.4(4) yes
C28 . O11 . C36 . 57.6(7) yes
C28 . O11 . Sr1 . 122.9(4) yes
C36 . O11 . Sr1 . 159.0(5) yes
C4 . N1 . H11 . 124.8 no
C4 . N1 . H12 . 120.6 no
H11 . N1 . H12 . 114.0 no
C4 . N1 . H43 . 4.1 no
H11 . N1 . H43 . 124.3 no
H12 . N1 . H43 . 121.6 no
C9 . N2 . H21 . 120.0 no
C9 . N2 . H22 . 124.8 no
H21 . N2 . H22 . 115.0 no
C9 . N2 . H93 . 2.0 no
H21 . N2 . H93 . 118.0 no
H22 . N2 . H93 . 126.7 no
C16 . N3 . H31 . 120.3 no
C16 . N3 . H32 . 119.9 no
H31 . N3 . H32 . 114.9 no
C16 . N3 . H161 . 4.2 no
H31 . N3 . H161 . 122.1 no
H32 . N3 . H161 . 116.6 no
C22 . N4 . H41 . 120.0 no
C22 . N4 . H42 . 122.1 no
H41 . N4 . H42 . 117.6 no
C22 . N4 . H221 . 2.7 no
H41 . N4 . H221 . 122.1 no
H42 . N4 . H221 . 120.2 no
C25 . N5 . C26 . 122.2(13) yes
C25 . N5 . C27 . 117.3(11) yes
C26 . N5 . C27 . 120.5(16) yes
C28 . N6 . C29 . 122.6(9) yes
C28 . N6 . C30 . 119.5(9) yes
C29 . N6 . C30 . 117.5(11) yes
C28 . N6 . C36 . 54.2(7) yes
C29 . N6 . C36 . 176.3(9) yes
C30 . N6 . C36 . 65.8(7) yes
C28 . N6 . C37 . 59.3(7) yes
C29 . N6 . C37 . 63.4(10) yes
C30 . N6 . C37 . 171.6(6) yes
C36 . N6 . C37 . 113.6(9) yes
C28 . N6 . C38 . 170.6(7) yes
C29 . N6 . C38 . 57.9(10) yes
C30 . N6 . C38 . 62.0(10) yes
C36 . N6 . C38 . 124.8(10) yes
C37 . N6 . C38 . 120.7(12) yes
C31 . N7 . C32 . 123.4(6) yes
C31 . N7 . C33 . 119.6(6) yes
C32 . N7 . C33 . 116.9(6) yes
O2 . C1 . O1 . 121.9(6) yes
O2 . C1 . C2 . 116.0(6) yes
O1 . C1 . C2 . 121.7(5) yes
C1 . C2 . C3 . 119.2(6) yes
C1 . C2 . C11 . 119.6(6) yes
C3 . C2 . C11 . 121.1(6) yes
C2 . C3 . C4 . 120.4(6) yes
C2 . C3 . H386 . 119.7 no
C4 . C3 . H386 . 119.8 no
N1 . C4 . C3 . 119.0(8) yes
N1 . C4 . C5 . 120.6(8) yes
C3 . C4 . C5 . 120.4(6) yes
N1 . C4 . H43 . 2.8 no
C3 . C4 . H43 . 119.8 no
C5 . C4 . H43 . 119.8 no
C4 . C5 . C6 . 119.6(6) yes
C4 . C5 . C10 . 120.0(6) yes
C6 . C5 . C10 . 120.3(6) yes
C5 . C6 . C7 . 119.8(6) yes
C5 . C6 . H61 . 127.0 no
C7 . C6 . H61 . 112.5 no
C6 . C7 . C8 . 117.4(5) yes
C6 . C7 . C12 . 119.4(6) yes
C8 . C7 . C12 . 123.3(5) yes
C7 . C8 . C9 . 124.6(6) yes
C7 . C8 . H81 . 117.5 no
C9 . C8 . H81 . 117.9 no
N2 . C9 . C8 . 122.3(6) yes
N2 . C9 . C10 . 119.4(6) yes
C8 . C9 . C10 . 118.3(6) yes
N2 . C9 . H93 . 1.4 no
C8 . C9 . H93 . 120.9 no
C10 . C9 . H93 . 120.8 no
C5 . C10 . C9 . 119.5(5) yes
C5 . C10 . C11 . 119.5(6) yes
C9 . C10 . C11 . 120.6(6) yes
C10 . C11 . C2 . 118.3(6) yes
C10 . C11 . H111 . 122.4 no
C2 . C11 . H111 . 118.6 no
C7 . C12 . O3 . 116.7(5) yes
C7 . C12 . O4 . 120.5(5) yes
O3 . C12 . O4 . 122.6(5) yes
O6 . C13 . O5 . 119.8(5) yes
O6 . C13 . C14 . 119.6(5) yes
O5 . C13 . C14 . 120.6(5) yes
C13 . C14 . C15 . 121.4(5) yes
C13 . C14 . C18 . 119.9(5) yes
C15 . C14 . C18 . 118.7(5) yes
C14 . C15 . C16 . 123.4(5) yes
C14 . C15 . H151 . 118.7 no
C16 . C15 . H151 . 118.0 no
C17 2_665 C16 . N3 . 122.6(6) yes
C17 2_665 C16 . C15 . 118.3(5) yes
N3 . C16 . C15 . 119.1(6) yes
C17 2_665 C16 . H161 . 120.8 no
N3 . C16 . H161 . 2.8 no
C15 . C16 . H161 . 120.9 no
C16 2_665 C17 . C17 2_665 120.1(6) yes
C16 2_665 C17 . C18 . 121.3(5) yes
C17 2_665 C17 . C18 . 118.6(6) yes
C17 . C18 . C14 . 121.0(5) yes
C17 . C18 . H181 . 119.3 no
C14 . C18 . H181 . 119.7 no
O7 . C19 . O8 . 121.8(5) yes
O7 . C19 . C20 . 118.1(5) yes
O8 . C19 . C20 . 120.1(5) yes
C19 . C20 . C21 . 120.9(5) yes
C19 . C20 . C24 . 119.8(6) yes
C21 . C20 . C24 . 119.1(6) yes
C20 . C21 . C22 . 120.4(6) yes
C20 . C21 . H211 . 119.1 no
C22 . C21 . H211 . 120.5 no
N4 . C22 . C23 2_576 120.1(7) yes
N4 . C22 . C21 . 117.6(6) yes
C23 2_576 C22 . C21 . 122.3(5) yes
N4 . C22 . H221 . 1.9 no
C23 2_576 C22 . H221 . 118.8 no
C21 . C22 . H221 . 118.9 no
C23 2_576 C23 . C22 2_576 118.4(7) yes
C23 2_576 C23 . C24 . 119.8(7) yes
C22 2_576 C23 . C24 . 121.8(6) yes
C23 . C24 . C20 . 120.0(6) yes
C23 . C24 . H241 . 125.2 no
C20 . C24 . H241 . 114.6 no
N5 . C25 . O10 . 128.2(6) yes
N5 . C25 . H251 . 115.5 no
O10 . C25 . H251 . 116.3 no
N5 . C26 . H261 . 106.1 no
N5 . C26 . H262 . 110.7 no
H261 . C26 . H262 . 109.6 no
N5 . C26 . H263 . 111.3 no
H261 . C26 . H263 . 109.5 no
H262 . C26 . H263 . 109.5 no
N5 . C27 . H271 . 110.6 no
N5 . C27 . H272 . 111.2 no
H271 . C27 . H272 . 109.4 no
N5 . C27 . H273 . 106.5 no
H271 . C27 . H273 . 109.6 no
H272 . C27 . H273 . 109.5 no
N6 . C28 . O11 . 123.8(7) yes
N6 . C28 . H281 . 120.1 no
O11 . C28 . H281 . 116.0 no
N6 . C29 . H291 . 106.1 no
N6 . C29 . H372 . 109.5 no
H291 . C29 . H372 . 109.6 no
N6 . C29 . H384 . 112.8 no
H291 . C29 . H384 . 109.7 no
H372 . C29 . H384 . 109.2 no
N6 . C30 . H302 . 108.7 no
N6 . C30 . H361 . 110.7 no
H302 . C30 . H361 . 109.3 no
N6 . C30 . H382 . 109.6 no
H302 . C30 . H382 . 109.3 no
H361 . C30 . H382 . 109.1 no
N7 . C31 . O12 . 122.2(6) yes
N7 . C31 . H311 . 119.1 no
O12 . C31 . H311 . 118.5 no
N7 . C32 . H321 . 110.3 no
N7 . C32 . H322 . 109.7 no
H321 . C32 . H322 . 109.8 no
N7 . C32 . H323 . 108.7 no
H321 . C32 . H323 . 108.9 no
H322 . C32 . H323 . 109.3 no
N7 . C33 . H331 . 107.6 no
N7 . C33 . H332 . 109.3 no
H331 . C33 . H332 . 110.5 no
N7 . C33 . H333 . 109.5 no
H331 . C33 . H333 . 110.0 no
H332 . C33 . H333 . 110.0 no
H341 . C34 . H342 . 104.4 no
H341 . C34 . H343 . 104.4 no
H342 . C34 . H343 . 114.4 no
H351 . C35 . H352 . 109.5 no
H351 . C35 . H353 . 110.0 no
H352 . C35 . H353 . 109.2 no
N6 . C36 . O11 . 123.8(7) yes
N6 . C36 . H362 . 116.9 no
O11 . C36 . H362 . 119.3 no
N6 . C38 . H381 . 115.5 no
N6 . C38 . H383 . 103.0 no
H381 . C38 . H383 . 109.6 no
N6 . C38 . H385 . 109.0 no
H381 . C38 . H385 . 109.8 no
H383 . C38 . H385 . 109.5 no
C9 . H93 . N2 . 176.6 no
C4 . H43 . N1 . 173.1 no
C22 . H221 . N4 . 175.4 no
C16 . H161 . N3 . 173.0 no
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 . O8 4_564 2.526(4) yes
Sr1 . O3 1_565 2.670(4) yes
Sr1 . O4 1_565 2.746(4) yes
Sr1 . O1 . 2.496(4) yes
Sr1 . O9 . 2.546(4) yes
Sr1 . O11 . 2.593(5) yes
Sr1 . O6 . 2.603(4) yes
Sr1 . O5 . 2.622(3) yes
Sr2 . O7 . 2.589(4) yes
Sr2 . O2 . 2.563(4) yes
Sr2 . O1 . 2.724(4) yes
Sr2 . O10 . 2.511(4) yes
Sr2 . O5 4_565 2.523(3) yes
Sr2 . O3 4_555 2.565(4) yes
Sr2 . O4 1_565 2.588(3) yes
Sr2 . O8 . 2.817(4) yes
O1 . C1 . 1.226(7) yes
O2 . C1 . 1.230(7) yes
O3 . C12 . 1.246(6) yes
O4 . C12 . 1.229(6) yes
O5 . C13 . 1.236(6) yes
O6 . C13 . 1.254(7) yes
O7 . C19 . 1.263(7) yes
O8 . C19 . 1.245(6) yes
O9 . H91 . 0.828 no
O9 . H92 . 0.824 no
O10 . C25 . 1.2396(10) yes
O11 . C28 . 1.2397(10) yes
O11 . C36 . 1.2404(10) yes
O12 . C31 . 1.2395(10) yes
N1 . C4 . 1.4098(10) yes
N1 . H11 . 0.849 no
N1 . H12 . 0.850 no
N1 . H43 . 0.572 no
N2 . C9 . 1.4098(10) yes
N2 . H21 . 0.855 no
N2 . H22 . 0.864 no
N2 . H93 . 0.590 no
N3 . C16 . 1.4101(10) yes
N3 . H31 . 0.863 no
N3 . H32 . 0.860 no
N3 . H161 . 0.572 no
N4 . C22 . 1.4099(10) yes
N4 . H41 . 0.859 no
N4 . H42 . 0.843 no
N4 . H221 . 0.571 no
N5 . C25 . 1.3098(11) yes
N5 . C26 . 1.4700(10) yes
N5 . C27 . 1.4701(10) yes
N6 . C28 . 1.3102(10) yes
N6 . C29 . 1.4700(10) yes
N6 . C30 . 1.4699(10) yes
N6 . C36 . 1.3103(10) yes
N6 . C37 . 1.4699(10) yes
N6 . C38 . 1.4698(11) yes
N7 . C31 . 1.3097(10) yes
N7 . C32 . 1.4698(10) yes
N7 . C33 . 1.4695(10) yes
C1 . C2 . 1.504(8) yes
C2 . C3 . 1.407(9) yes
C2 . C11 . 1.386(9) yes
C3 . C4 . 1.366(9) yes
C3 . H386 . 0.938 no
C4 . C5 . 1.370(9) yes
C4 . H43 . 0.840 no
C5 . C6 . 1.423(8) yes
C5 . C10 . 1.435(9) yes
C6 . C7 . 1.402(8) yes
C6 . H61 . 0.963 no
C7 . C8 . 1.400(8) yes
C7 . C12 . 1.497(8) yes
C8 . C9 . 1.393(8) yes
C8 . H81 . 0.935 no
C9 . C10 . 1.385(8) yes
C9 . H93 . 0.820 no
C10 . C11 . 1.406(8) yes
C11 . H111 . 0.954 no
C13 . C14 . 1.471(7) yes
C14 . C15 . 1.373(8) yes
C14 . C18 . 1.387(7) yes
C15 . C16 . 1.378(7) yes
C15 . H151 . 0.935 no
C16 . C17 2_665 1.415(7) yes
C16 . H161 . 0.840 no
C17 . C17 2_665 1.412(10) yes
C17 . C18 . 1.414(7) yes
C18 . H181 . 0.928 no
C19 . C20 . 1.494(8) yes
C20 . C21 . 1.402(8) yes
C20 . C24 . 1.378(8) yes
C21 . C22 . 1.360(8) yes
C21 . H211 . 0.929 no
C22 . C23 2_576 1.378(8) yes
C22 . H221 . 0.840 no
C23 . C23 2_576 1.399(11) yes
C23 . C24 . 1.422(8) yes
C24 . H241 . 0.900 no
C25 . H251 . 0.937 no
C26 . H261 . 0.962 no
C26 . H262 . 0.960 no
C26 . H263 . 0.961 no
C27 . H271 . 0.960 no
C27 . H272 . 0.958 no
C27 . H273 . 0.960 no
C28 . H281 . 0.950 no
C29 . H291 . 0.960 no
C29 . H372 . 0.959 no
C29 . H384 . 0.957 no
C30 . H302 . 0.959 no
C30 . H361 . 0.961 no
C30 . H382 . 0.962 no
C31 . H311 . 0.938 no
C32 . H321 . 0.965 no
C32 . H322 . 0.971 no
C32 . H323 . 0.966 no
C33 . H331 . 0.968 no
C33 . H332 . 0.968 no
C33 . H333 . 0.966 no
C34 . H341 . 0.950 no
C34 . H342 . 0.983 no
C34 . H343 . 0.862 no
C35 . H351 . 0.950 no
C35 . H352 . 0.950 no
C35 . H353 . 0.927 no
C36 . H362 . 0.934 no
C38 . H381 . 0.963 no
C38 . H383 . 0.964 no
C38 . H385 . 0.964 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 . O8 1_545 159 0.85 2.29 3.100(11) yes
N1 . H12 . O11 4_555 141 0.85 1.76 2.485(11) yes
N1 . H12 . C36 4_555 177 0.85 2.06 2.911(11) yes
N3 . H32 . C12 3_655 149 0.86 2.43 3.201(11) yes
N4 . H41 . O12 . 158 0.86 2.42 3.235(11) yes
N4 . H42 . C36 3_555 141 0.84 2.41 3.115(11) yes
C8 . H81 . O2 4_554 124 0.93 2.47 3.092(11) yes
O9 . H91 . O7 . 179 0.83 1.86 2.689(11) yes
O9 . H92 . O12 . 173 0.82 2.00 2.821(11) yes
C30 . H302 . N4 3_545 139 0.96 2.15 2.936(11) yes
C38 . H381 . C31 3_545 138 0.96 2.55 3.330(11) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
0 2 7 x .
2 0 10 x .
6 14 3 x .
-2 2 6 x .
23 5 0 x .
5 7 8 x .
-17 3 1 x .
0 2 7 x .
-4 6 9 x .
0 2 7 x .
-3 5 9 x .
