# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ca_1020
_audit_block_doi                 10.5517/ccdc.csd.cc22k8zx
_database_code_depnum_ccdc_archive 'CCDC 1923239'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2019-10-29 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-28
_audit_creation_method           
;
Olex2 1.3-dev
(compiled 2019.10.03 svn.r3666 for OlexSys, GUI svn.r5830)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 Ca N3 O8, 1[C3H7NO]'
_chemical_formula_sum            'C24 H26 Ca N4 O9'
_chemical_formula_weight         554.57
_chemical_melting_point          ?
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'
Ca Ca 0.2262 0.3064 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.1585(17)
_cell_length_b                   28.1585(17)
_cell_length_c                   13.4560(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10669.3(18)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2366
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.3160
_cell_measurement_theta_min      3.7510
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1125
_diffrn_reflns_av_unetI/netI     0.1104
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            23227
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         3.655
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00 -53.00   0.50   45.00    --   -9.60  31.00  22.00   52
  2  ω    -98.00 -73.00   0.50   45.00    --   -9.60  55.00-150.00   50
  3  ω    -43.00  78.00   0.50   45.00    --   -9.60  55.00-150.00  242
  4  ω    -23.00   2.00   0.50   45.00    --   -9.60  31.00  22.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2563
_reflns_number_total             4698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     303
_refine_ls_number_reflns         4698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0702
_refine_ls_restrained_S_all      0.992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1540
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8195(18)
 0.1805(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C13(H13), C9(H9), C11(H11), C19(H19), C18(H18), C5(H5), C3(H3)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C2(H2A,H2B,H2C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca01 Ca 0.25398(4) 0.44001(3) 0.62243(8) 0.0516(3) Uani 1 1 d . . . . .
O5 O 0.32797(13) 0.56733(13) 0.7591(3) 0.0676(10) Uani 1 1 d . . . . .
O6 O 0.29739(11) 0.50725(11) 0.6773(2) 0.0542(8) Uani 1 1 d . . . . .
O4 O 0.25279(12) 0.54630(11) 0.3199(3) 0.0599(9) Uani 1 1 d . . . . .
O3 O 0.30846(14) 0.58203(13) 0.2341(3) 0.0739(11) Uani 1 1 d . . . . .
N3 N 0.41149(15) 0.66274(14) 0.4911(3) 0.0520(10) Uani 1 1 d . . . . .
O1 O 0.35514(15) 0.71991(14) 0.4868(4) 0.0945(14) Uani 1 1 d . . . . .
O2 O 0.46739(13) 0.60575(16) 0.4870(4) 0.0965(15) Uani 1 1 d . . . . .
C13 C 0.36248(16) 0.60691(17) 0.5820(4) 0.0534(13) Uani 1 1 d . . . . .
H13 H 0.377180 0.616608 0.640442 0.064 Uiso 1 1 calc R U . . .
O7 O 0.29950(17) 0.37914(15) 0.7103(4) 0.0939(14) Uani 1 1 d . . . . .
C21 C 0.48237(17) 0.73237(17) 0.4892(4) 0.0457(11) Uani 1 1 d . . . . .
C8 C 0.32839(16) 0.57180(16) 0.5839(4) 0.0473(12) Uani 1 1 d . . . . .
C9 C 0.30593(16) 0.55901(16) 0.4968(4) 0.0485(11) Uani 1 1 d . . . . .
H9 H 0.282692 0.535556 0.498054 0.058 Uiso 1 1 calc R U . . .
C7 C 0.31690(16) 0.54775(18) 0.6803(4) 0.0491(12) Uani 1 1 d . . . . .
C14 C 0.29116(19) 0.56913(17) 0.3141(4) 0.0541(13) Uani 1 1 d . . . . .
C16 C 0.45880(19) 0.6475(2) 0.4890(4) 0.0601(15) Uani 1 1 d . . . . .
C12 C 0.37449(17) 0.62740(17) 0.4930(4) 0.0518(12) Uani 1 1 d . . . . .
C10 C 0.31732(17) 0.58026(16) 0.4090(4) 0.0509(12) Uani 1 1 d . . . . .
O8 O 0.21640(16) 0.37274(14) 0.5408(3) 0.0885(13) Uani 1 1 d . . . . .
C11 C 0.35286(17) 0.61447(16) 0.4060(4) 0.0500(12) Uani 1 1 d . . . . .
H11 H 0.361764 0.628308 0.346026 0.060 Uiso 1 1 calc R U . . .
C20 C 0.49521(19) 0.68429(18) 0.4882(4) 0.0537(13) Uani 1 1 d . . . . .
C17 C 0.43478(18) 0.74644(19) 0.4880(4) 0.0555(13) Uani 1 1 d . . . . .
N2 N 0.23564(18) 0.32766(17) 0.4076(4) 0.0824(15) Uani 1 1 d . . . . .
C19 C 0.5421(2) 0.67179(19) 0.4893(4) 0.0688(16) Uani 1 1 d . . . . .
H19 H 0.550542 0.639871 0.491708 0.083 Uiso 1 1 calc R U . . .
C18 C 0.4226(2) 0.7937(2) 0.4868(5) 0.0750(17) Uani 1 1 d . . . . .
H18 H 0.390812 0.802552 0.484343 0.090 Uiso 1 1 calc R U . . .
C15 C 0.3965(2) 0.7100(2) 0.4887(4) 0.0658(16) Uani 1 1 d . . . . .
C5 C 0.2115(2) 0.3613(2) 0.4536(6) 0.0791(17) Uani 1 1 d . . . . .
H5 H 0.188923 0.377710 0.416667 0.095 Uiso 1 1 calc R U . . .
C3 C 0.3041(3) 0.3700(3) 0.7986(7) 0.099(2) Uani 1 1 d . . . . .
H3 H 0.325789 0.388324 0.833863 0.119 Uiso 1 1 calc R U . . .
N1 N 0.2815(3) 0.3371(3) 0.8485(6) 0.143(3) Uani 1 1 d . . . . .
C4 C 0.2716(3) 0.3009(3) 0.4548(7) 0.132(3) Uani 1 1 d . . . . .
H4A H 0.273606 0.310028 0.523439 0.199 Uiso 1 1 calc R U . . .
H4B H 0.301456 0.306893 0.422773 0.199 Uiso 1 1 calc R U . . .
H4C H 0.264114 0.267750 0.450287 0.199 Uiso 1 1 calc R U . . .
C6 C 0.2290(3) 0.3192(3) 0.2998(6) 0.118(3) Uani 1 1 d . . . . .
H6A H 0.219457 0.286848 0.289254 0.178 Uiso 1 1 calc R U . . .
H6B H 0.258320 0.325077 0.265605 0.178 Uiso 1 1 calc R U . . .
H6C H 0.204906 0.340142 0.274836 0.178 Uiso 1 1 calc R U . . .
C2 C 0.2446(5) 0.3095(3) 0.7981(8) 0.177(4) Uani 1 1 d . . . . .
H2A H 0.215983 0.310140 0.836912 0.265 Uiso 1 1 calc R U . . .
H2B H 0.255049 0.277253 0.790507 0.265 Uiso 1 1 calc R U . . .
H2C H 0.238509 0.322993 0.733822 0.265 Uiso 1 1 calc R U . . .
C1 C 0.2856(5) 0.3307(3) 0.9579(7) 0.203(6) Uani 1 1 d . . . . .
H1A H 0.302926 0.302084 0.971725 0.304 Uiso 1 1 calc R U . . .
H1B H 0.254428 0.328498 0.986487 0.304 Uiso 1 1 calc R U . . .
H1C H 0.302054 0.357329 0.986030 0.304 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca01 Ca01 4.1290(8) 4_454 ?
Ca01 Ca01 4.1290(8) 3 ?
Ca01 O5 2.401(3) 4_454 ?
Ca01 O6 2.372(3) . ?
Ca01 O6 2.651(3) 4_454 ?
Ca01 O4 2.373(4) 3 ?
Ca01 O4 2.692(3) 2_565 ?
Ca01 O3 2.395(3) 2_565 ?
Ca01 O7 2.445(5) . ?
Ca01 C7 2.870(5) 4_454 ?
Ca01 O8 2.432(4) . ?
O5 C7 1.235(6) . ?
O6 C7 1.266(5) . ?
O4 C14 1.260(5) . ?
O3 C14 1.236(6) . ?
N3 C16 1.400(7) . ?
N3 C12 1.441(5) . ?
N3 C15 1.395(7) . ?
O1 C15 1.198(6) . ?
O2 C16 1.201(6) . ?
C13 H13 0.9300 . ?
C13 C8 1.378(6) . ?
C13 C12 1.371(7) . ?
O7 C3 1.222(8) . ?
C21 C21 1.404(8) 6_564 ?
C21 C20 1.401(7) . ?
C21 C17 1.397(7) . ?
C8 C9 1.379(6) . ?
C8 C7 1.500(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.362(6) . ?
C14 C10 1.508(7) . ?
C16 C20 1.458(7) . ?
C12 C11 1.370(6) . ?
C10 C11 1.390(6) . ?
O8 C5 1.225(7) . ?
C11 H11 0.9300 . ?
C20 C19 1.367(7) . ?
C17 C18 1.374(8) . ?
C17 C15 1.489(7) . ?
N2 C5 1.320(7) . ?
N2 C4 1.412(8) . ?
N2 C6 1.482(9) . ?
C19 H19 0.9300 . ?
C19 C18 1.390(7) 6_564 ?
C18 H18 0.9300 . ?
C5 H5 0.9300 . ?
C3 H3 0.9300 . ?
C3 N1 1.310(9) . ?
N1 C2 1.463(12) . ?
N1 C1 1.488(11) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Ca01 Ca01 Ca01 131.589(19) 4_454 3 ?
O5 Ca01 Ca01 109.01(10) 4_454 3 ?
O5 Ca01 Ca01 83.52(9) 4_454 4_454 ?
O5 Ca01 O6 51.19(11) 4_454 4_454 ?
O5 Ca01 O4 135.23(13) 4_454 2_565 ?
O5 Ca01 O7 76.69(15) 4_454 . ?
O5 Ca01 C7 25.13(12) 4_454 4_454 ?
O5 Ca01 O8 82.66(14) 4_454 . ?
O6 Ca01 Ca01 36.98(8) . 3 ?
O6 Ca01 Ca01 137.33(7) 4_454 3 ?
O6 Ca01 Ca01 32.56(7) 4_454 4_454 ?
O6 Ca01 Ca01 99.99(8) . 4_454 ?
O6 Ca01 O5 89.04(12) . 4_454 ?
O6 Ca01 O6 100.58(10) . 4_454 ?
O6 Ca01 O4 163.94(9) 4_454 2_565 ?
O6 Ca01 O4 67.35(10) . 2_565 ?
O6 Ca01 O4 78.77(10) . 3 ?
O6 Ca01 O3 112.95(12) . 2_565 ?
O6 Ca01 O7 98.00(13) . . ?
O6 Ca01 C7 26.13(12) 4_454 4_454 ?
O6 Ca01 C7 96.50(13) . 4_454 ?
O6 Ca01 O8 170.67(14) . . ?
O4 Ca01 Ca01 98.36(8) 3 3 ?
O4 Ca01 Ca01 135.95(7) 2_565 4_454 ?
O4 Ca01 Ca01 32.90(7) 2_565 3 ?
O4 Ca01 Ca01 38.05(8) 3 4_454 ?
O4 Ca01 O5 114.30(12) 3 4_454 ?
O4 Ca01 O6 68.05(10) 3 4_454 ?
O4 Ca01 O4 98.33(10) 3 2_565 ?
O4 Ca01 O3 86.66(13) 3 2_565 ?
O4 Ca01 O7 168.28(14) 3 . ?
O4 Ca01 C7 92.22(13) 3 4_454 ?
O4 Ca01 C7 158.30(14) 2_565 4_454 ?
O4 Ca01 O8 100.73(14) 3 . ?
O3 Ca01 Ca01 106.85(11) 2_565 4_454 ?
O3 Ca01 Ca01 83.24(9) 2_565 3 ?
O3 Ca01 O5 152.80(13) 2_565 4_454 ?
O3 Ca01 O6 132.97(13) 2_565 4_454 ?
O3 Ca01 O4 50.63(11) 2_565 2_565 ?
O3 Ca01 O7 84.25(16) 2_565 . ?
O3 Ca01 C7 149.63(14) 2_565 4_454 ?
O3 Ca01 O8 76.23(14) 2_565 . ?
O7 Ca01 Ca01 152.91(11) . 4_454 ?
O7 Ca01 Ca01 73.25(11) . 3 ?
O7 Ca01 O6 123.67(13) . 4_454 ?
O7 Ca01 O4 70.14(13) . 2_565 ?
O7 Ca01 C7 99.37(16) . 4_454 ?
C7 Ca01 Ca01 58.63(11) 4_454 4_454 ?
C7 Ca01 Ca01 126.82(11) 4_454 3 ?
O8 Ca01 Ca01 150.92(11) . 3 ?
O8 Ca01 Ca01 74.91(11) . 4_454 ?
O8 Ca01 O6 70.86(12) . 4_454 ?
O8 Ca01 O4 121.76(13) . 2_565 ?
O8 Ca01 O7 84.28(15) . . ?
O8 Ca01 C7 74.18(14) . 4_454 ?
C7 O5 Ca01 99.2(3) . 3 ?
Ca01 O6 Ca01 110.46(12) . 3 ?
C7 O6 Ca01 162.3(3) . . ?
C7 O6 Ca01 86.6(3) . 3 ?
Ca01 O4 Ca01 109.05(12) 4_454 2_564 ?
C14 O4 Ca01 85.8(3) . 2_564 ?
C14 O4 Ca01 164.2(3) . 4_454 ?
C14 O3 Ca01 100.4(3) . 2_564 ?
C16 N3 C12 118.5(4) . . ?
C15 N3 C16 125.4(4) . . ?
C15 N3 C12 116.1(4) . . ?
C8 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C8 119.3(5) . . ?
C3 O7 Ca01 132.2(4) . . ?
C20 C21 C21 120.0(6) . 6_564 ?
C17 C21 C21 118.5(6) . 6_564 ?
C17 C21 C20 121.4(4) . . ?
C13 C8 C9 119.4(4) . . ?
C13 C8 C7 119.4(4) . . ?
C9 C8 C7 121.2(4) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.9(4) . . ?
C10 C9 H9 119.5 . . ?
O5 C7 O6 122.6(4) . . ?
O5 C7 C8 119.1(4) . . ?
O6 C7 C8 118.2(5) . . ?
O4 C14 Ca01 68.4(3) . 2_564 ?
O4 C14 C10 118.2(5) . . ?
O3 C14 Ca01 54.7(3) . 2_564 ?
O3 C14 O4 122.9(5) . . ?
O3 C14 C10 119.0(5) . . ?
C10 C14 Ca01 172.2(4) . 2_564 ?
N3 C16 C20 116.8(5) . . ?
O2 C16 N3 119.5(5) . . ?
O2 C16 C20 123.7(5) . . ?
C13 C12 N3 119.0(4) . . ?
C11 C12 N3 119.3(4) . . ?
C11 C12 C13 121.7(4) . . ?
C9 C10 C14 121.9(4) . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 C14 118.1(4) . . ?
C5 O8 Ca01 133.3(4) . . ?
C12 C11 C10 118.6(4) . . ?
C12 C11 H11 120.7 . . ?
C10 C11 H11 120.7 . . ?
C21 C20 C16 120.3(5) . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 C16 119.8(5) . . ?
C21 C17 C15 119.9(5) . . ?
C18 C17 C21 120.9(5) . . ?
C18 C17 C15 119.2(5) . . ?
C5 N2 C4 122.7(6) . . ?
C5 N2 C6 120.6(6) . . ?
C4 N2 C6 116.4(6) . . ?
C20 C19 H19 119.7 . . ?
C20 C19 C18 120.7(5) . 6_564 ?
C18 C19 H19 119.7 6_564 . ?
C17 C18 C19 119.9(5) . 6_564 ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 6_564 . ?
N3 C15 C17 116.0(5) . . ?
O1 C15 N3 121.2(5) . . ?
O1 C15 C17 122.8(5) . . ?
O8 C5 N2 125.5(7) . . ?
O8 C5 H5 117.3 . . ?
N2 C5 H5 117.3 . . ?
O7 C3 H3 116.7 . . ?
O7 C3 N1 126.5(8) . . ?
N1 C3 H3 116.7 . . ?
C3 N1 C2 118.9(8) . . ?
C3 N1 C1 123.7(8) . . ?
C2 N1 C1 116.7(8) . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca01 O5 C7 O6 6.2(5) 3 . . . ?
Ca01 O5 C7 C8 -171.6(3) 3 . . . ?
Ca01 O6 C7 O5 159.5(7) . . . . ?
Ca01 O6 C7 O5 -5.5(5) 3 . . . ?
Ca01 O6 C7 C8 -22.6(13) . . . . ?
Ca01 O6 C7 C8 172.3(4) 3 . . . ?
Ca01 O4 C14 Ca01 160.2(12) 4_454 . . 2_564 ?
Ca01 O4 C14 O3 -5.7(5) 2_564 . . . ?
Ca01 O4 C14 O3 154.5(9) 4_454 . . . ?
Ca01 O4 C14 C10 175.4(4) 2_564 . . . ?
Ca01 O4 C14 C10 -24.4(14) 4_454 . . . ?
Ca01 O3 C14 O4 6.5(5) 2_564 . . . ?
Ca01 O3 C14 C10 -174.6(4) 2_564 . . . ?
Ca01 O7 C3 N1 98.6(8) . . . . ?
Ca01 O8 C5 N2 104.5(7) . . . . ?
O4 C14 C10 C9 12.8(7) . . . . ?
O4 C14 C10 C11 -164.9(4) . . . . ?
O3 C14 C10 C9 -166.1(5) . . . . ?
O3 C14 C10 C11 16.2(7) . . . . ?
N3 C16 C20 C21 -0.2(7) . . . . ?
N3 C16 C20 C19 177.9(5) . . . . ?
N3 C12 C11 C10 179.8(4) . . . . ?
O2 C16 C20 C21 179.1(5) . . . . ?
O2 C16 C20 C19 -2.8(8) . . . . ?
C13 C8 C9 C10 0.7(7) . . . . ?
C13 C8 C7 O5 19.2(7) . . . . ?
C13 C8 C7 O6 -158.7(4) . . . . ?
C13 C12 C11 C10 1.1(8) . . . . ?
O7 C3 N1 C2 -4.2(13) . . . . ?
O7 C3 N1 C1 -174.4(8) . . . . ?
C21 C21 C20 C16 179.5(3) 6_564 . . . ?
C21 C21 C20 C19 1.4(6) 6_564 . . . ?
C21 C21 C17 C18 0.0(6) 6_564 . . . ?
C21 C21 C17 C15 -179.5(3) 6_564 . . . ?
C21 C20 C19 C18 -3.0(8) . . . 6_564 ?
C21 C17 C18 C19 -1.5(8) . . . 6_564 ?
C21 C17 C15 N3 0.3(7) . . . . ?
C21 C17 C15 O1 -179.3(5) . . . . ?
C8 C13 C12 N3 -177.6(4) . . . . ?
C8 C13 C12 C11 1.2(8) . . . . ?
C8 C9 C10 C14 -176.0(4) . . . . ?
C8 C9 C10 C11 1.7(8) . . . . ?
C9 C8 C7 O5 -161.7(4) . . . . ?
C9 C8 C7 O6 20.4(7) . . . . ?
C9 C10 C11 C12 -2.5(7) . . . . ?
C7 C8 C9 C10 -178.5(4) . . . . ?
C14 C10 C11 C12 175.3(5) . . . . ?
C16 N3 C12 C13 82.0(6) . . . . ?
C16 N3 C12 C11 -96.8(6) . . . . ?
C16 N3 C15 O1 177.0(5) . . . . ?
C16 N3 C15 C17 -2.6(7) . . . . ?
C16 C20 C19 C18 178.9(5) . . . 6_564 ?
C12 N3 C16 O2 1.3(7) . . . . ?
C12 N3 C16 C20 -179.4(4) . . . . ?
C12 N3 C15 O1 -1.1(7) . . . . ?
C12 N3 C15 C17 179.3(4) . . . . ?
C12 C13 C8 C9 -2.1(7) . . . . ?
C12 C13 C8 C7 177.1(5) . . . . ?
C20 C21 C17 C18 -178.5(5) . . . . ?
C20 C21 C17 C15 2.0(7) . . . . ?
C17 C21 C20 C16 -2.0(7) . . . . ?
C17 C21 C20 C19 179.9(5) . . . . ?
C18 C17 C15 N3 -179.2(5) . . . . ?
C18 C17 C15 O1 1.2(8) . . . . ?
C15 N3 C16 O2 -176.7(5) . . . . ?
C15 N3 C16 C20 2.6(7) . . . . ?
C15 N3 C12 C13 -99.8(6) . . . . ?
C15 N3 C12 C11 81.4(6) . . . . ?
C15 C17 C18 C19 178.0(5) . . . 6_564 ?
C4 N2 C5 O8 -1.4(10) . . . . ?
C6 N2 C5 O8 -175.7(6) . . . . ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_details          ?
_platon_squeeze_special_details  
;
A solvent mask was calculated and 540 electrons were
found in a volume of 2452Å^3 in 1 void per unit cell.
This is reasonably consistent with the presence of 1[C3H7NO]
per Formula Unit which account for 640 electrons 
per unit cell.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.250 0.625 613 135 '4 DMF'
2 0.000 0.750 0.375 613 135 '4 DMF'
3 0.500 0.250 0.875 613 135 '4 DMF'
4 0.500 0.750 0.125 613 135 '4 DMF'

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8195(18)
2 0.1805(18)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Sr_1020
_database_code_depnum_ccdc_archive 'CCDC 1923240'
loop_
_audit_author_name
_audit_author_address
'Li menghua'
;Fuzhou University
China
;
_audit_update_record             
;
2019-10-20 deposited with the CCDC.	2019-11-04 downloaded from the CCDC.
;
_audit_creation_date             2019-10-20
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2019.10.11 svn.r3662 for OlexSys, GUI svn.r5962)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H19 N3 O8 Sr,1[C3H7NO]'
_chemical_formula_sum            'C24 H26 N4 O9 Sr'
_chemical_formula_weight         602.11
_chemical_melting_point          ?
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   28.614(4)
_cell_length_b                   28.614(4)
_cell_length_c                   13.749(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     11258(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.970
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.421
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         3.130
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3322
_reflns_number_total             4971
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.776
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4971
_refine_ls_number_restraints     339
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+38.2075P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1491
_refine_ls_wR_factor_ref         0.1652
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 N3, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O2, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3. Uiso/Uaniso restraints and constraints
C15 \\sim C11 \\sim C14 \\sim C13 \\sim C12 \\sim C10 \\sim C9 \\sim C8 \\sim
C3 \\sim C2 \\sim C4 \\sim C7 \\sim C6 \\sim C1 \\sim C5 \\sim C16 \\sim C17
\\sim C19 \\sim C18 \\sim C21 \\sim C20: within 3.8A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 3.8A
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C10(H10), C8(H8), C1(H1), C5(H5), C16(H16), C19(H19)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C20(H20A,H20B,
 H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.74706(2) 0.44034(2) 0.62568(3) 0.03469(18) Uani 1 1 d . . . . .
O4 O 0.70224(12) 0.51101(12) 0.6801(2) 0.0386(8) Uani 1 1 d . . . . .
O8 O 0.74194(13) 0.54715(12) 0.3223(3) 0.0435(9) Uani 1 1 d . . . . .
O3 O 0.67049(15) 0.57048(14) 0.7580(2) 0.0556(11) Uani 1 1 d . . . . .
O7 O 0.68689(15) 0.58418(16) 0.2420(3) 0.0670(13) Uani 1 1 d . . . . .
N1 N 0.58728(15) 0.66370(15) 0.4970(3) 0.0453(11) Uani 1 1 d . . . . .
C15 C 0.68221(17) 0.55001(18) 0.6812(3) 0.0376(9) Uani 1 1 d . U . . .
C11 C 0.67038(17) 0.57328(17) 0.5864(3) 0.0370(8) Uani 1 1 d . U . . .
C14 C 0.70474(18) 0.56974(18) 0.3196(4) 0.0394(9) Uani 1 1 d . U . . .
C13 C 0.67962(18) 0.58142(18) 0.4124(3) 0.0386(9) Uani 1 1 d . U . . .
C12 C 0.69235(18) 0.56020(17) 0.5002(3) 0.0373(8) Uani 1 1 d . U . . .
H12 H 0.715483 0.537373 0.500946 0.045 Uiso 1 1 calc R U . . .
O5 O 0.53201(16) 0.60694(15) 0.4920(4) 0.0849(16) Uani 1 1 d . . . . .
C10 C 0.63637(18) 0.60753(18) 0.5848(4) 0.0413(8) Uani 1 1 d . U . . .
H10 H 0.621937 0.616682 0.642356 0.050 Uiso 1 1 calc R U . . .
O6 O 0.64326(16) 0.71977(16) 0.4949(4) 0.0873(16) Uani 1 1 d . . . . .
O1 O 0.7839(2) 0.36973(19) 0.5383(4) 0.0991(19) Uani 1 1 d . U . . .
C9 C 0.62386(18) 0.62809(18) 0.4983(4) 0.0423(8) Uani 1 1 d . U . . .
C8 C 0.64429(18) 0.61507(18) 0.4118(4) 0.0431(8) Uani 1 1 d . U . . .
H8 H 0.634658 0.628542 0.353647 0.052 Uiso 1 1 calc R U . . .
C3 C 0.51772(19) 0.73265(19) 0.4943(4) 0.0471(9) Uani 1 1 d . U . . .
O2 O 0.6988(2) 0.3781(2) 0.7172(4) 0.112(2) Uani 1 1 d . U . . .
C2 C 0.5649(2) 0.7462(2) 0.4943(4) 0.0489(9) Uani 1 1 d . U . . .
C4 C 0.5049(2) 0.6853(2) 0.4942(4) 0.0499(9) Uani 1 1 d . U . . .
C7 C 0.5414(2) 0.6483(2) 0.4935(4) 0.0495(9) Uani 1 1 d . U . . .
C6 C 0.6022(2) 0.7102(2) 0.4960(4) 0.0497(9) Uani 1 1 d . U . . .
C1 C 0.5769(2) 0.7927(2) 0.4939(4) 0.0548(11) Uani 1 1 d . U . . .
H1 H 0.608203 0.801335 0.494529 0.066 Uiso 1 1 calc R U . . .
N2 N 0.7630(3) 0.3275(2) 0.4047(5) 0.093(2) Uani 1 1 d . . . . .
C5 C 0.4582(2) 0.6727(2) 0.4925(4) 0.0551(11) Uani 1 1 d . U . . .
H5 H 0.449913 0.641273 0.490472 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7882(3) 0.3604(3) 0.4496(6) 0.098(2) Uani 1 1 d . U . . .
H16 H 0.809969 0.377113 0.413340 0.118 Uiso 1 1 calc R U . . .
N3 N 0.7215(6) 0.3356(4) 0.8627(9) 0.197(5) Uani 1 1 d . U . . .
C17 C 0.7694(4) 0.3201(4) 0.3012(7) 0.126(3) Uani 1 1 d . U . . .
H17A H 0.741522 0.329293 0.267262 0.189 Uiso 1 1 calc R U . . .
H17B H 0.775482 0.287618 0.289234 0.189 Uiso 1 1 calc R U . . .
H17C H 0.795260 0.338456 0.278641 0.189 Uiso 1 1 calc R U . . .
C19 C 0.6947(6) 0.3690(5) 0.8033(9) 0.184(5) Uani 1 1 d . U . . .
H19 H 0.671468 0.385413 0.835961 0.221 Uiso 1 1 calc R U . . .
C18 C 0.7283(4) 0.3008(4) 0.4571(9) 0.138(3) Uani 1 1 d . U . . .
H18A H 0.725089 0.313070 0.521675 0.208 Uiso 1 1 calc R U . . .
H18B H 0.737978 0.268696 0.460419 0.208 Uiso 1 1 calc R U . . .
H18C H 0.698906 0.302835 0.423813 0.208 Uiso 1 1 calc R U . . .
C21 C 0.7191(6) 0.3244(5) 0.9653(10) 0.202(5) Uani 1 1 d . U . . .
H21A H 0.741748 0.342706 1.000136 0.303 Uiso 1 1 calc R U . . .
H21B H 0.725674 0.291808 0.974437 0.303 Uiso 1 1 calc R U . . .
H21C H 0.688406 0.331312 0.989450 0.303 Uiso 1 1 calc R U . . .
C20 C 0.7539(7) 0.3062(5) 0.8114(11) 0.210(5) Uani 1 1 d . U . . .
H20A H 0.757336 0.317249 0.745899 0.314 Uiso 1 1 calc R U . . .
H20B H 0.742322 0.274709 0.810599 0.314 Uiso 1 1 calc R U . . .
H20C H 0.783670 0.306973 0.843568 0.314 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sr1 Sr1 4.2022(7) 8_454 ?
Sr1 Sr1 4.2023(7) 7_544 ?
Sr1 O4 2.509(3) . ?
Sr1 O4 2.720(3) 7_544 ?
Sr1 O8 2.519(3) 8_454 ?
Sr1 O8 2.745(3) 2_665 ?
Sr1 O3 2.584(4) 7_544 ?
Sr1 O7 2.573(4) 2_665 ?
Sr1 C15 3.003(5) 7_544 ?
Sr1 O1 2.576(5) . ?
Sr1 O2 2.582(5) . ?
O4 C15 1.255(5) . ?
O8 C14 1.246(6) . ?
O3 C15 1.254(6) . ?
O7 C14 1.254(6) . ?
N1 C9 1.461(6) . ?
N1 C7 1.387(7) . ?
N1 C6 1.397(7) . ?
C15 C11 1.503(6) . ?
C11 C12 1.393(6) . ?
C11 C10 1.381(6) . ?
C14 C13 1.502(7) . ?
C13 C12 1.399(6) . ?
C13 C8 1.396(7) . ?
C12 H12 0.9300 . ?
O5 C7 1.213(7) . ?
C10 H10 0.9300 . ?
C10 C9 1.374(7) . ?
O6 C6 1.207(7) . ?
O1 C16 1.255(9) . ?
C9 C8 1.377(7) . ?
C8 H8 0.9300 . ?
C3 C3 1.419(10) 6_564 ?
C3 C2 1.403(8) . ?
C3 C4 1.405(8) . ?
O2 C19 1.217(12) . ?
C2 C6 1.484(7) . ?
C2 C1 1.374(8) . ?
C4 C7 1.486(7) . ?
C4 C5 1.384(8) . ?
C1 H1 0.9300 . ?
C1 C5 1.411(7) 6_564 ?
N2 C16 1.335(10) . ?
N2 C17 1.451(11) . ?
N2 C18 1.445(12) . ?
C5 H5 0.9300 . ?
C16 H16 0.9300 . ?
N3 C19 1.472(18) . ?
N3 C21 1.449(14) . ?
N3 C20 1.438(18) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C19 H19 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Sr1 Sr1 Sr1 131.997(12) 8_454 7_544 ?
O4 Sr1 Sr1 34.84(7) 7_544 7_544 ?
O4 Sr1 Sr1 98.66(8) . 7_544 ?
O4 Sr1 Sr1 136.26(8) 7_544 8_454 ?
O4 Sr1 Sr1 38.28(7) . 8_454 ?
O4 Sr1 O4 98.66(10) . 7_544 ?
O4 Sr1 O8 75.98(12) . 8_454 ?
O4 Sr1 O8 70.11(10) . 2_665 ?
O4 Sr1 O8 165.21(11) 7_544 2_665 ?
O4 Sr1 O3 88.94(13) . 7_544 ?
O4 Sr1 O7 114.21(12) . 2_665 ?
O4 Sr1 C15 95.66(13) . 7_544 ?
O4 Sr1 C15 24.70(11) 7_544 7_544 ?
O4 Sr1 O1 168.64(14) . . ?
O4 Sr1 O2 97.90(18) . . ?
O8 Sr1 Sr1 38.94(8) 8_454 7_544 ?
O8 Sr1 Sr1 35.22(7) 2_665 8_454 ?
O8 Sr1 Sr1 134.94(8) 2_665 7_544 ?
O8 Sr1 Sr1 97.47(8) 8_454 8_454 ?
O8 Sr1 O4 70.38(10) 8_454 7_544 ?
O8 Sr1 O8 96.97(10) 8_454 2_665 ?
O8 Sr1 O3 114.35(11) 8_454 7_544 ?
O8 Sr1 O7 88.44(14) 8_454 2_665 ?
O8 Sr1 C15 93.18(12) 8_454 7_544 ?
O8 Sr1 C15 159.78(12) 2_665 7_544 ?
O8 Sr1 O1 103.58(17) 8_454 . ?
O8 Sr1 O2 167.72(15) 8_454 . ?
O3 Sr1 Sr1 108.48(9) 7_544 8_454 ?
O3 Sr1 Sr1 83.78(8) 7_544 7_544 ?
O3 Sr1 O4 49.09(10) 7_544 7_544 ?
O3 Sr1 O8 136.97(11) 7_544 2_665 ?
O3 Sr1 C15 24.48(12) 7_544 7_544 ?
O7 Sr1 Sr1 107.48(10) 2_665 7_544 ?
O7 Sr1 Sr1 83.78(8) 2_665 8_454 ?
O7 Sr1 O4 135.29(12) 2_665 7_544 ?
O7 Sr1 O8 48.66(11) 2_665 2_665 ?
O7 Sr1 O3 151.47(15) 2_665 7_544 ?
O7 Sr1 C15 149.50(13) 2_665 7_544 ?
O7 Sr1 O1 77.02(15) 2_665 . ?
O7 Sr1 O2 84.39(18) 2_665 . ?
C15 Sr1 Sr1 126.02(10) 7_544 8_454 ?
C15 Sr1 Sr1 59.52(9) 7_544 7_544 ?
O1 Sr1 Sr1 150.91(13) . 8_454 ?
O1 Sr1 Sr1 75.35(14) . 7_544 ?
O1 Sr1 O4 70.84(14) . 7_544 ?
O1 Sr1 O8 120.98(13) . 2_665 ?
O1 Sr1 O3 80.88(16) . 7_544 ?
O1 Sr1 C15 72.99(16) . 7_544 ?
O1 Sr1 O2 84.5(2) . . ?
O2 Sr1 Sr1 71.88(15) . 8_454 ?
O2 Sr1 Sr1 153.28(14) . 7_544 ?
O2 Sr1 O4 121.50(14) . 7_544 ?
O2 Sr1 O8 70.82(15) . 2_665 ?
O2 Sr1 O3 75.70(16) . 7_544 ?
O2 Sr1 C15 98.07(16) . 7_544 ?
Sr1 O4 Sr1 106.88(11) . 8_454 ?
C15 O4 Sr1 90.4(3) . 8_454 ?
C15 O4 Sr1 162.6(3) . . ?
Sr1 O8 Sr1 105.83(11) 7_544 2_664 ?
C14 O8 Sr1 163.9(3) . 7_544 ?
C14 O8 Sr1 90.0(3) . 2_664 ?
C15 O3 Sr1 96.9(3) . 8_454 ?
C14 O7 Sr1 98.1(3) . 2_664 ?
C7 N1 C9 117.2(5) . . ?
C7 N1 C6 126.3(4) . . ?
C6 N1 C9 116.4(5) . . ?
O4 C15 C11 119.1(4) . . ?
O3 C15 O4 123.2(4) . . ?
O3 C15 C11 117.6(4) . . ?
C12 C11 C15 121.2(4) . . ?
C10 C11 C15 119.1(4) . . ?
C10 C11 C12 119.7(4) . . ?
O8 C14 Sr1 65.6(3) . 2_664 ?
O8 C14 O7 123.0(5) . . ?
O8 C14 C13 119.9(4) . . ?
O7 C14 Sr1 57.6(3) . 2_664 ?
O7 C14 C13 117.1(4) . . ?
C13 C14 Sr1 172.4(3) . 2_664 ?
C12 C13 C14 120.8(4) . . ?
C8 C13 C14 119.7(4) . . ?
C8 C13 C12 119.5(4) . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 C11 120.0(5) . . ?
C9 C10 H10 120.0 . . ?
C16 O1 Sr1 131.4(5) . . ?
C10 C9 N1 119.7(4) . . ?
C10 C9 C8 121.4(5) . . ?
C8 C9 N1 118.8(4) . . ?
C13 C8 H8 120.4 . . ?
C9 C8 C13 119.3(5) . . ?
C9 C8 H8 120.4 . . ?
C2 C3 C3 119.6(7) . 6_564 ?
C2 C3 C4 121.1(5) . . ?
C4 C3 C3 119.3(7) . 6_564 ?
C19 O2 Sr1 132.2(8) . . ?
C3 C2 C6 120.0(5) . . ?
C1 C2 C3 120.5(5) . . ?
C1 C2 C6 119.5(5) . . ?
C3 C4 C7 120.3(5) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 C7 119.5(5) . . ?
N1 C7 C4 116.0(5) . . ?
O5 C7 N1 121.3(5) . . ?
O5 C7 C4 122.6(6) . . ?
N1 C6 C2 116.2(5) . . ?
O6 C6 N1 120.9(5) . . ?
O6 C6 C2 122.9(6) . . ?
C2 C1 H1 119.9 . . ?
C2 C1 C5 120.2(6) . 6_564 ?
C5 C1 H1 119.9 6_564 . ?
C16 N2 C17 119.3(8) . . ?
C16 N2 C18 120.9(8) . . ?
C18 N2 C17 119.8(8) . . ?
C4 C5 C1 120.3(6) . 6_564 ?
C4 C5 H5 119.9 . . ?
C1 C5 H5 119.9 6_564 . ?
O1 C16 N2 123.1(10) . . ?
O1 C16 H16 118.5 . . ?
N2 C16 H16 118.5 . . ?
C21 N3 C19 131.3(14) . . ?
C20 N3 C19 116.3(13) . . ?
C20 N3 C21 112.2(13) . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C19 N3 128.9(15) . . ?
O2 C19 H19 115.5 . . ?
N3 C19 H19 115.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sr1 O4 C15 O3 -164.9(8) . . . . ?
Sr1 O4 C15 O3 7.0(5) 8_454 . . . ?
Sr1 O4 C15 C11 16.6(15) . . . . ?
Sr1 O4 C15 C11 -171.5(4) 8_454 . . . ?
Sr1 O8 C14 Sr1 -171.5(14) 7_544 . . 2_664 ?
Sr1 O8 C14 O7 -166.4(10) 7_544 . . . ?
Sr1 O8 C14 O7 5.0(6) 2_664 . . . ?
Sr1 O8 C14 C13 -174.0(4) 2_664 . . . ?
Sr1 O8 C14 C13 14.5(17) 7_544 . . . ?
Sr1 O3 C15 O4 -7.4(6) 8_454 . . . ?
Sr1 O3 C15 C11 171.1(4) 8_454 . . . ?
Sr1 O7 C14 O8 -5.4(6) 2_664 . . . ?
Sr1 O7 C14 C13 173.6(4) 2_664 . . . ?
Sr1 O1 C16 N2 -107.2(9) . . . . ?
Sr1 O2 C19 N3 -91.7(16) . . . . ?
O4 C15 C11 C12 -18.9(8) . . . . ?
O4 C15 C11 C10 159.7(5) . . . . ?
O8 C14 C13 C12 -12.0(8) . . . . ?
O8 C14 C13 C8 165.7(5) . . . . ?
O3 C15 C11 C12 162.6(5) . . . . ?
O3 C15 C11 C10 -18.8(7) . . . . ?
O7 C14 C13 C12 168.9(5) . . . . ?
O7 C14 C13 C8 -13.4(8) . . . . ?
N1 C9 C8 C13 179.3(5) . . . . ?
C15 C11 C12 C13 178.0(5) . . . . ?
C15 C11 C10 C9 -177.7(5) . . . . ?
C11 C10 C9 N1 178.9(5) . . . . ?
C11 C10 C9 C8 0.5(9) . . . . ?
C14 C13 C12 C11 176.6(5) . . . . ?
C14 C13 C8 C9 -175.2(5) . . . . ?
C12 C11 C10 C9 0.9(8) . . . . ?
C12 C13 C8 C9 2.5(8) . . . . ?
C10 C11 C12 C13 -0.6(8) . . . . ?
C10 C9 C8 C13 -2.3(9) . . . . ?
C9 N1 C7 O5 0.3(8) . . . . ?
C9 N1 C7 C4 178.9(4) . . . . ?
C9 N1 C6 O6 1.1(8) . . . . ?
C9 N1 C6 C2 179.7(4) . . . . ?
C8 C13 C12 C11 -1.1(8) . . . . ?
C3 C3 C2 C6 178.9(4) 6_564 . . . ?
C3 C3 C2 C1 -0.2(7) 6_564 . . . ?
C3 C3 C4 C7 179.6(4) 6_564 . . . ?
C3 C3 C4 C5 1.0(7) 6_564 . . . ?
C3 C2 C6 N1 0.4(8) . . . . ?
C3 C2 C6 O6 179.1(6) . . . . ?
C3 C2 C1 C5 -0.7(9) . . . 6_564 ?
C3 C4 C7 N1 2.5(8) . . . . ?
C3 C4 C7 O5 -179.0(6) . . . . ?
C3 C4 C5 C1 -1.9(9) . . . 6_564 ?
C2 C3 C4 C7 -0.2(8) . . . . ?
C2 C3 C4 C5 -178.9(6) . . . . ?
C4 C3 C2 C6 -1.2(8) . . . . ?
C4 C3 C2 C1 179.6(6) . . . . ?
C7 N1 C9 C10 -83.6(7) . . . . ?
C7 N1 C9 C8 94.8(6) . . . . ?
C7 N1 C6 O6 -176.6(6) . . . . ?
C7 N1 C6 C2 2.1(8) . . . . ?
C7 C4 C5 C1 179.5(5) . . . 6_564 ?
C6 N1 C9 C10 98.5(6) . . . . ?
C6 N1 C9 C8 -83.0(7) . . . . ?
C6 N1 C7 O5 177.9(6) . . . . ?
C6 N1 C7 C4 -3.5(8) . . . . ?
C6 C2 C1 C5 -179.8(5) . . . 6_564 ?
C1 C2 C6 N1 179.6(5) . . . . ?
C1 C2 C6 O6 -1.8(9) . . . . ?
C5 C4 C7 N1 -178.9(5) . . . . ?
C5 C4 C7 O5 -0.3(9) . . . . ?
C17 N2 C16 O1 178.1(8) . . . . ?
C18 N2 C16 O1 0.7(14) . . . . ?
C21 N3 C19 O2 178.0(14) . . . . ?
C20 N3 C19 O2 -7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
