#------------------------------------------------------------------------------
#$Date: 2016-03-05 10:41:56 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177715 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/07/1540715.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_1540715
loop_
_publ_author_name
'Garai, Bikash'
'Mallick, Arijit'
'Banerjee, Rahul'
_publ_section_title
;
 Photochromic metal--organic frameworks for inkless and erasable printing
;
_journal_issue                   3
_journal_name_full               'Chem. Sci.'
_journal_page_first              2195
_journal_paper_doi               10.1039/C5SC04450B
_journal_volume                  7
_journal_year                    2016
_chemical_formula_moiety         ' 2(C22 H19 N2 O9 Sr), 3(H2 O), 2(O)'
_chemical_formula_sum            'C44 H44 N4 O23 Sr2'
_chemical_formula_weight         1172.07
_chemical_name_systematic        Sr-NDI
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-07-13 deposited with the CCDC.
2015-12-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.4784(7)
_cell_length_b                   28.4784(7)
_cell_length_c                   13.6334(4)
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    200.01(10)
_cell_measurement_theta_max      26.2990
_cell_measurement_theta_min      3.1400
_cell_volume                     11057.0(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1640
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.8576
_diffrn_measurement_details
;
  1 omega   44.00   71.00   1.0000  105.2750
omega____ theta____ kappa____ phi______ frames
    -       19.9032 -131.0000   -4.0000 27

  2 omega   -2.00   85.00   1.0000  105.2750
omega____ theta____ kappa____ phi______ frames
    -       19.9032   57.0000  150.0000 87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0213206000
_diffrn_orient_matrix_UB_12      -0.0126626000
_diffrn_orient_matrix_UB_13      0.0049908000
_diffrn_orient_matrix_UB_21      0.0128776000
_diffrn_orient_matrix_UB_22      0.0211571000
_diffrn_orient_matrix_UB_23      -0.0055092000
_diffrn_orient_matrix_UB_31      -0.0006902000
_diffrn_orient_matrix_UB_32      0.0034881000
_diffrn_orient_matrix_UB_33      0.0514790000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0817
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.16
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.008
_exptl_absorpt_correction_T_max  0.671
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4768
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.081
_refine_diff_density_min         -1.820
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6341
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1810
_refine_ls_R_factor_gt           0.1393
_refine_ls_shift/su_max          3.079
_refine_ls_shift/su_mean         0.044
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1526P)²+763.1240P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3624
_refine_ls_wR_factor_ref         0.3919
_reflns_number_gt                4312
_reflns_number_total             6341
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc04450b2.cif
_cod_data_source_block           "'Sr-NDI'"
_cod_depositor_comments          'Adding full bibliography for 1540715.cif.'
_cod_original_cell_volume        11056.9(5)
_cod_database_code               1540715
_chemical_oxdiff_formula         'C44 H44 N4 O23 Sr2'
_reflns_odcompleteness_completeness 99.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  H9 of C9, H26 of C26, H8 of C8, H11 of C11, H15 of C15, H13 of C13
 At 1.5 times of:
  {H1A,H1B,H1C} of C1, {H24A,H24B,H24C} of C24, {H1DA,H1DB,H1DC} of C1D,
  {H18A,H18B,H18C} of C18, {H1AA,H1AB,H1AC} of C1A, {H2A,H2B} of O2, {H3A,H3B}
  of O3, {H1BA,H1BB,H1BC} of C1B
2. Others
 Fixed Sof: N5(0.5) C17(0.5) C18(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C1A(0.5)
 H1AA(0.5) H1AB(0.5) H1AC(0.5) H3A(0.5) H3B(0.5) N6(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) H1BC(0.5) C1C(0.5) C1D(0.5) H1DA(0.5) H1DB(0.5) H1DC(0.5)
3.a Free rotating group:
 O2(H2A,H2B), O3(H3A,H3B)
3.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C15(H15), C11(H11), C8(H8), C26(H26), C9(H9)
3.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C1(H1A,H1B,H1C), C18(H18A,H18B,H18C), C1A(H1AA,H1AB,
 H1AC), C1B(H1BA,H1BB,H1BC), C1D(H1DA,H1DB,H1DC)
;
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-y+3/4, x+1/4, z+1/4'
3 '-x, -y+1/2, z'
4 'y+1/4, -x+1/4, z+1/4'
5 'x+1/2, y+1/2, z+1/2'
6 '-y+5/4, x+3/4, z+3/4'
7 '-x+1/2, -y+1, z+1/2'
8 'y+3/4, -x+3/4, z+3/4'
9 '-x, -y, -z'
10 'y-3/4, -x-1/4, -z-1/4'
11 'x, y-1/2, -z'
12 '-y-1/4, x-1/4, -z-1/4'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'y-1/4, -x+1/4, -z+1/4'
15 'x+1/2, y, -z+1/2'
16 '-y+1/4, x+1/4, -z+1/4'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Sr1 Sr 0.19060(4) 0.50219(4) 0.62309(8) 0.0354(4) Uani 1 1 d .
O21 O 0.2597(4) 0.4539(3) 0.6771(7) 0.049(2) Uani 1 1 d .
O18 O 0.2980(2) 0.4901(3) 0.3176(5) 0.0263(15) Uani 1 1 d .
C2 C 0.4344(4) 0.2533(4) 0.5036(9) 0.038(3) Uani 1 1 d .
C4 C 0.4116(4) 0.3355(4) 0.4996(7) 0.028(2) Uani 1 1 d .
C6 C 0.4960(5) 0.3144(4) 0.5046(9) 0.040(3) Uani 1 1 d .
O17 O 0.3293(3) 0.4293(3) 0.2389(5) 0.039(2) Uani 1 1 d .
O22 O 0.4686(3) 0.3936(3) 0.5065(8) 0.054(3) Uani 1 1 d .
C7 C 0.4819(4) 0.2670(4) 0.5037(8) 0.035(2) Uani 1 1 d .
C5 C 0.4581(5) 0.3527(5) 0.5038(9) 0.043(3) Uani 1 1 d .
C13 C 0.3087(4) 0.4396(4) 0.4983(7) 0.028(2) Uani 1 1 d .
H13 H 0.2857 0.4628 0.4981 0.033 Uiso 1 1 calc R
C14 C 0.3302(4) 0.4273(4) 0.4128(7) 0.026(2) Uani 1 1 d .
C3 C 0.3975(5) 0.2893(4) 0.5013(9) 0.042(3) Uani 1 1 d .
O23 O 0.3564(3) 0.2794(3) 0.5005(9) 0.062(3) Uani 1 1 d .
C10 C 0.3759(4) 0.3712(4) 0.4988(8) 0.032(2) Uani 1 1 d .
O27 O 0.3832(4) 0.5284(5) 0.2077(8) 0.073(4) Uani 1 1 d .
C15 C 0.3642(4) 0.3925(4) 0.4118(8) 0.030(2) Uani 1 1 d .
H15 H 0.3787 0.3838 0.3535 0.036 Uiso 1 1 calc R
C16 C 0.3181(3) 0.4502(4) 0.3156(8) 0.028(2) Uani 1 1 d .
O20 O 0.3107(4) 0.4112(4) 0.7555(6) 0.057(3) Uani 1 1 d .
C12 C 0.3206(4) 0.4180(4) 0.5844(8) 0.035(3) Uani 1 1 d .
C19 C 0.2950(5) 0.4288(4) 0.6796(8) 0.038(3) Uani 1 1 d .
C11 C 0.3550(4) 0.3837(4) 0.5865(8) 0.037(3) Uani 1 1 d .
H11 H 0.3638 0.3695 0.6451 0.044 Uiso 1 1 calc R
C8 C 0.5421(5) 0.3278(5) 0.5047(10) 0.046(3) Uani 1 1 d .
H8 H 0.5507 0.3593 0.5062 0.055 Uiso 1 1 calc R
N25 N 0.4242(5) 0.5101(5) 0.3502(13) 0.073(4) Uani 1 1 d .
C26 C 0.3909(5) 0.5338(6) 0.3003(13) 0.059(4) Uani 1 1 d .
H26 H 0.3725 0.5552 0.3345 0.071 Uiso 1 1 calc R
C9 C 0.4243(5) 0.2078(5) 0.5025(11) 0.050(3) Uani 1 1 d .
H9 H 0.3928 0.1992 0.5000 0.060 Uiso 1 1 calc R
C24 C 0.4294(8) 0.5172(10) 0.4524(17) 0.101(8) Uani 1 1 d .
H24A H 0.4593 0.5315 0.4653 0.152 Uiso 1 1 calc R
H24B H 0.4276 0.4875 0.4856 0.152 Uiso 1 1 calc R
H24C H 0.4048 0.5374 0.4755 0.152 Uiso 1 1 calc R
C1 C 0.4527(9) 0.4789(8) 0.298(3) 0.142(13) Uani 1 1 d .
H1A H 0.4347 0.4518 0.2802 0.213 Uiso 1 1 calc R
H1B H 0.4786 0.4695 0.3388 0.213 Uiso 1 1 calc R
H1C H 0.4644 0.4940 0.2403 0.213 Uiso 1 1 calc R
O1 O 0.3678(7) 0.4455(5) 1.0264(11) 0.101(6) Uani 1 1 d .
N5 N 0.4124(9) 0.4647(13) 0.8911(19) 0.076(9) Uani 0.50 1 d P
C17 C 0.3776(9) 0.4416(13) 0.930(4) 0.080(13) Uani 0.50 1 d P
C18 C 0.4441(14) 0.4987(16) 0.918(6) 0.15(3) Uani 0.50 1 d P
H18A H 0.4344 0.5125 0.9794 0.225 Uiso 0.50 1 calc PR
H18B H 0.4454 0.5226 0.8687 0.225 Uiso 0.50 1 calc PR
H18C H 0.4746 0.4849 0.9261 0.225 Uiso 0.50 1 calc PR
C1A C 0.432(2) 0.4644(13) 0.784(2) 0.11(2) Uani 0.50 1 d P
H1AA H 0.4563 0.4414 0.7788 0.169 Uiso 0.50 1 calc PR
H1AB H 0.4440 0.4948 0.7683 0.169 Uiso 0.50 1 calc PR
H1AC H 0.4068 0.4566 0.7395 0.169 Uiso 0.50 1 calc PR
O2 O 0.4412(14) 0.3138(13) 0.7185(13) 0.200(15) Uani 1 1 d G
H2A H 0.4394 0.3433 0.7281 0.301 Uiso 1 1 d G
H2B H 0.4354 0.2995 0.7718 0.301 Uiso 1 1 d G
O3 O 0.5000 0.2500 0.771(5) 0.86(19) Uani 1 2 d SG
H3A H 0.5088 0.2283 0.8100 1.283 Uiso 0.50 1 d PG
H3B H 0.4813 0.2386 0.7290 1.283 Uiso 0.50 1 d PG
N6 N 0.4105(19) 0.3931(11) 1.004(2) 0.109(15) Uani 0.50 1 d P
C1B C 0.427(2) 0.335(3) 0.984(3) 0.20(4) Uani 0.50 1 d P
H1BA H 0.4534 0.3269 1.0243 0.300 Uiso 0.50 1 calc PR
H1BB H 0.4351 0.3304 0.9161 0.300 Uiso 0.50 1 calc PR
H1BC H 0.4011 0.3143 1.0001 0.300 Uiso 0.50 1 calc PR
C1C C 0.3697(17) 0.4086(18) 0.966(4) 0.090(12) Uiso 0.50 1 d P
C1D C 0.427(4) 0.423(3) 1.095(8) 0.34(8) Uani 0.50 1 d P
H1DA H 0.4172 0.4550 1.0877 0.504 Uiso 0.50 1 calc PR
H1DB H 0.4610 0.4222 1.0995 0.504 Uiso 0.50 1 calc PR
H1DC H 0.4141 0.4103 1.1543 0.504 Uiso 0.50 1 calc PR
H1 H 0.336(3) 0.444(3) 0.987(7) 0.00(2) Uiso 1 1 d .
O5 O 0.3492(15) 0.3081(16) 0.814(3) 0.292(19) Uiso 1 1 d .
O6 O 0.4911(17) 0.4200(18) 0.764(4) 0.33(2) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Sr1 Sr1 Sr1 132.04(2) 8_454 2
O21 Sr1 Sr1 134.2(2) 8_454 2
O21 Sr1 Sr1 97.1(2) . 8_454
O21 Sr1 Sr1 35.50(18) 8_454 8_454
O21 Sr1 Sr1 39.0(2) . 2
O21 Sr1 O21 96.4(2) . 8_454
O21 Sr1 O18 70.1(3) . 7
O21 Sr1 O17 114.1(3) . 7
O21 Sr1 O27 109.0(4) . 7
O21 Sr1 C16 93.2(3) . 7
O21 Sr1 C16 159.8(3) 8_454 7
O21 Sr1 O20 93.3(4) . 8_454
O21 Sr1 C19 24.5(3) 8_454 8_454
O21 Sr1 C19 95.8(3) . 8_454
O21 Sr1 O1 165.1(5) . 7_554
O18 Sr1 Sr1 37.87(16) 2 8_454
O18 Sr1 Sr1 99.20(16) 2 2
O18 Sr1 Sr1 34.67(14) 7 2
O18 Sr1 Sr1 136.61(17) 7 8_454
O18 Sr1 O21 69.8(2) 2 8_454
O18 Sr1 O21 164.8(2) 7 8_454
O18 Sr1 O21 75.8(3) 2 .
O18 Sr1 O18 99.3(2) 2 7
O18 Sr1 O17 87.9(3) 2 7
O18 Sr1 O27 166.3(3) 2 7
O18 Sr1 C16 25.4(2) 7 7
O18 Sr1 C16 95.5(3) 2 7
O18 Sr1 O20 116.0(3) 2 8_454
O18 Sr1 C19 157.9(3) 7 8_454
O18 Sr1 C19 93.2(3) 2 8_454
O18 Sr1 O1 93.0(5) 2 7_554
O17 Sr1 Sr1 84.43(17) 7 2
O17 Sr1 Sr1 107.4(2) 7 8_454
O17 Sr1 O21 136.7(3) 7 8_454
O17 Sr1 O18 50.0(2) 7 7
O17 Sr1 C16 24.7(3) 7 7
O17 Sr1 C19 149.4(3) 7 8_454
O17 Sr1 O1 74.6(4) 7 7_554
O27 Sr1 Sr1 78.9(3) 7 2
O27 Sr1 Sr1 148.3(3) 7 8_454
O27 Sr1 O21 121.1(3) 7 8_454
O27 Sr1 O18 71.3(3) 7 7
O27 Sr1 O17 78.4(4) 7 7
O27 Sr1 C16 71.8(3) 7 7
O27 Sr1 C19 98.9(4) 7 8_454
O27 Sr1 O1 84.1(6) 7 7_554
C16 Sr1 Sr1 60.0(2) 7 2
C16 Sr1 Sr1 125.5(2) 7 8_454
C16 Sr1 C19 168.8(3) 7 8_454
O20 Sr1 Sr1 110.4(3) 8_454 2
O20 Sr1 Sr1 84.1(2) 8_454 8_454
O20 Sr1 O21 48.7(3) 8_454 8_454
O20 Sr1 O18 136.1(3) 8_454 7
O20 Sr1 O17 148.0(3) 8_454 7
O20 Sr1 O27 76.9(4) 8_454 7
O20 Sr1 C16 148.5(3) 8_454 7
O20 Sr1 C19 24.2(3) 8_454 8_454
O20 Sr1 O1 82.7(4) 8_454 7_554
C19 Sr1 Sr1 125.4(3) 8_454 2
C19 Sr1 Sr1 59.9(2) 8_454 8_454
O1 Sr1 Sr1 155.3(4) 7_554 2
O1 Sr1 Sr1 68.2(5) 7_554 8_454
O1 Sr1 O21 70.2(4) 7_554 8_454
O1 Sr1 O18 122.2(4) 7_554 7
O1 Sr1 C16 97.7(4) 7_554 7
O1 Sr1 C19 74.8(4) 7_554 8_454
Sr1 O21 Sr1 105.5(3) . 2
C19 O21 Sr1 89.6(7) . 2
C19 O21 Sr1 164.6(8) . .
Sr1 O18 Sr1 107.5(2) 8_454 7_554
C16 O18 Sr1 89.9(6) . 7_554
C16 O18 Sr1 162.2(7) . 8_454
C7 C2 C3 119.6(12) . .
C9 C2 C7 118.7(11) . .
C9 C2 C3 121.6(12) . .
C5 C4 C10 114.7(10) . .
C3 C4 C5 127.1(10) . .
C3 C4 C10 118.1(11) . .
C7 C6 C5 118.7(12) . .
C8 C6 C7 122.8(11) . .
C8 C6 C5 118.5(12) . .
C16 O17 Sr1 95.5(6) . 7_554
C2 C7 C6 122.7(11) . .
C2 C7 C7 120.7(14) . 3_655
C6 C7 C7 116.6(15) . 3_655
C4 C5 C6 114.4(11) . .
O22 C5 C4 124.6(11) . .
O22 C5 C6 121.0(13) . .
C14 C13 H13 119.8 . .
C14 C13 C12 120.5(10) . .
C12 C13 H13 119.8 . .
C13 C14 C15 120.4(9) . .
C13 C14 C16 122.3(9) . .
C15 C14 C16 117.3(9) . .
C4 C3 C2 117.3(12) . .
O23 C3 C2 122.2(12) . .
O23 C3 C4 120.5(11) . .
C15 C10 C4 119.4(9) . .
C15 C10 C11 121.9(9) . .
C11 C10 C4 118.7(10) . .
C26 O27 Sr1 128.6(9) . 7_554
C14 C15 H15 120.7 . .
C10 C15 C14 118.5(9) . .
C10 C15 H15 120.7 . .
O18 C16 Sr1 64.7(5) . 7_554
O18 C16 C14 117.9(9) . .
O17 C16 Sr1 59.8(6) . 7_554
O17 C16 O18 124.1(10) . .
O17 C16 C14 118.0(9) . .
C14 C16 Sr1 171.5(7) . 7_554
C19 O20 Sr1 98.0(7) . 2
C13 C12 C19 121.4(10) . .
C13 C12 C11 120.8(10) . .
C11 C12 C19 117.7(10) . .
O21 C19 Sr1 66.0(6) . 2
O21 C19 O20 123.7(10) . .
O21 C19 C12 119.0(10) . .
O20 C19 Sr1 57.8(6) . 2
O20 C19 C12 117.3(11) . .
C12 C19 Sr1 174.3(8) . 2
C10 C11 C12 117.9(10) . .
C10 C11 H11 121.0 . .
C12 C11 H11 121.0 . .
C6 C8 H8 121.5 . .
C6 C8 C9 117.1(12) . 3_655
C9 C8 H8 121.4 3_655 .
C26 N25 C24 119.9(17) . .
C26 N25 C1 118(2) . .
C1 N25 C24 122(2) . .
O27 C26 N25 123.7(18) . .
O27 C26 H26 118.2 . .
N25 C26 H26 118.2 . .
C2 C9 C8 124.0(14) . 3_655
C2 C9 H9 118.0 . .
C8 C9 H9 118.0 3_655 .
N25 C24 H24A 109.5 . .
N25 C24 H24B 109.5 . .
N25 C24 H24C 109.4 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
N25 C1 H1A 109.5 . .
N25 C1 H1B 109.5 . .
N25 C1 H1C 109.5 . .
H1A C1 H1B 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
Sr1 O1 H1 75(5) 7 .
C17 O1 Sr1 132.5(17) . 7
C17 O1 H1 71(5) . .
C1C O1 Sr1 142(3) . 7
C1C O1 C17 48(2) . .
C1C O1 H1 72(6) . .
C17 N5 C18 138(5) . .
C17 N5 C1A 130(4) . .
C18 N5 C1A 91(4) . .
O1 C17 N6 70(2) . .
O1 C17 H1 45(4) . .
N5 C17 O1 121(4) . .
N5 C17 N6 102(3) . .
N5 C17 H1 147(5) . .
N6 C17 H1 99(5) . .
C1C C17 O1 66(4) . .
C1C C17 N5 141(4) . .
C1C C17 N6 42(3) . .
C1C C17 H1 68(5) . .
N5 C18 H18A 109.3 . .
N5 C18 H18B 109.6 . .
N5 C18 H18C 109.6 . .
H18A C18 H18B 109.4 . .
H18A C18 H18C 109.4 . .
H18B C18 H18C 109.4 . .
N5 C1A H1AA 109.5 . .
N5 C1A H1AB 109.5 . .
N5 C1A H1AC 109.5 . .
H1AA C1A H1AB 109.5 . .
H1AA C1A H1AC 109.5 . .
H1AB C1A H1AC 109.5 . .
H2A O2 H2B 109.4 . .
H3A O3 H3B 109.2 . .
C1B N6 C17 136(3) . .
C1C N6 C17 32(2) . .
C1C N6 C1B 119(4) . .
C1C N6 C1D 113(5) . .
C1D N6 C17 100(4) . .
C1D N6 C1B 124(4) . .
N6 C1B H1BA 116.4 . .
N6 C1B H1BB 116.8 . .
N6 C1B H1BC 116.6 . .
H1BA C1B H1BB 101.4 . .
H1BA C1B H1BC 101.6 . .
H1BB C1B H1BC 101.5 . .
O1 C1C N6 93(4) . .
O1 C1C H1 45(4) . .
C17 C1C O1 67(4) . .
C17 C1C N6 106(4) . .
C17 C1C H1 67(5) . .
N6 C1C H1 138(6) . .
N6 C1D H1DA 126.4 . .
N6 C1D H1DB 127.0 . .
N6 C1D H1DC 126.8 . .
H1DA C1D H1DB 88.0 . .
H1DA C1D H1DC 87.9 . .
H1DB C1D H1DC 87.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sr1 Sr1 4.1650(8) 2
Sr1 Sr1 4.1649(8) 8_454
Sr1 O21 2.720(9) 8_454
Sr1 O21 2.510(9) .
Sr1 O18 2.484(7) 2
Sr1 O18 2.680(7) 7
Sr1 O17 2.573(8) 7
Sr1 O27 2.550(11) 7
Sr1 C16 2.964(10) 7
Sr1 O20 2.544(8) 8_454
Sr1 C19 2.978(10) 8_454
Sr1 O1 2.593(13) 7_554
O21 Sr1 2.720(9) 2
O21 C19 1.233(15) .
O18 Sr1 2.680(7) 7_554
O18 Sr1 2.484(7) 8_454
O18 C16 1.272(12) .
C2 C7 1.406(18) .
C2 C3 1.471(15) .
C2 C9 1.327(19) .
C4 C5 1.415(18) .
C4 C3 1.374(17) .
C4 C10 1.438(13) .
C6 C7 1.408(18) .
C6 C5 1.532(16) .
C6 C8 1.368(19) .
O17 Sr1 2.573(8) 7_554
O17 C16 1.245(13) .
O22 C5 1.203(17) .
C7 C7 1.42(2) 3_655
C13 H13 0.9300 .
C13 C14 1.362(13) .
C13 C12 1.368(14) .
C14 C15 1.385(14) .
C14 C16 1.517(14) .
C3 O23 1.204(16) .
C10 C15 1.374(14) .
C10 C11 1.382(14) .
O27 Sr1 2.550(11) 7_554
O27 C26 1.290(19) .
C15 H15 0.9300 .
C16 Sr1 2.964(10) 7_554
O20 Sr1 2.544(8) 2
O20 C19 1.233(14) .
C12 C19 1.522(14) .
C12 C11 1.383(15) .
C19 Sr1 2.979(10) 2
C11 H11 0.9300 .
C8 H8 0.9300 .
C8 C9 1.396(18) 3_655
N25 C26 1.35(2) .
N25 C24 1.41(3) .
N25 C1 1.40(2) .
C26 H26 0.9300 .
C9 C8 1.396(18) 3_655
C9 H9 0.9300 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
O1 Sr1 2.593(13) 7
O1 C17 1.34(5) .
O1 C1C 1.33(5) .
O1 H1 1.05(9) .
N5 C17 1.30(4) .
N5 C18 1.38(5) .
N5 C1A 1.56(4) .
C17 N6 1.95(5) .
C17 C1C 1.08(5) .
C17 H1 1.41(10) .
C18 H18A 0.9603 .
C18 H18B 0.9603 .
C18 H18C 0.9603 .
C1A H1AA 0.9600 .
C1A H1AB 0.9600 .
C1A H1AC 0.9600 .
O2 H2A 0.8500 .
O2 H2B 0.8502 .
O3 H3A 0.8497 .
O3 H3B 0.8478 .
N6 C1B 1.75(7) .
N6 C1C 1.35(6) .
N6 C1D 1.58(10) .
C1B H1BA 1.0454 .
C1B H1BB 1.0481 .
C1B H1BC 1.0467 .
C1C H1 1.42(10) .
C1D H1DA 1.1389 .
C1D H1DB 1.1450 .
C1D H1DC 1.1435 .
