# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_bwn18419
_database_code_depnum_ccdc_archive 'CCDC 1888530'
loop_
_audit_author_name
_audit_author_address
xtxywangyanna
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-11-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'H12 Mg O6, C5 H4 N10 O4, H2 O'
_chemical_formula_sum            'C5 H18 Mg N10 O11'
_chemical_formula_weight         418.60
_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'
Mg Mg 0.0486 0.0363 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.847(2)
_cell_length_b                   8.7335(17)
_cell_length_c                   17.643(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.27(3)
_cell_angle_gamma                90
_cell_volume                     1671.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5083
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      2.2264
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    0.188
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8246
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12057
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.602
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                3550
_reflns_number_total             3801
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.110
_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)+(0.0395P)²+1.4610P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1096
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups, All O(H,H) groups
2.a Riding coordinates:
 O5(H5A,H5B), O6(H6A,H6B), O7(H7A,H7B), O8(H8A,H8B), O9(H9A,H9B), O10(H10A,
 H10B), N4(H4), N7(H7), O11(H11A,H11B)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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
Mg1 Mg 0.07466(5) 0.52483(7) 0.31692(4) 0.01712(16) Uani 1 1 d . . . . .
O5 O -0.09756(12) 0.49004(17) 0.26462(8) 0.0238(3) Uani 1 1 d . . . . .
H5A H -0.162455 0.493851 0.289686 0.029 Uiso 1 1 d R . . . .
H5B H -0.123215 0.503071 0.219796 0.029 Uiso 1 1 d R . . . .
O6 O 0.12561(14) 0.66471(17) 0.22893(9) 0.0304(4) Uani 1 1 d . . . . .
H6A H 0.107571 0.757424 0.222545 0.036 Uiso 1 1 d R . . . .
H6B H 0.155671 0.648534 0.186215 0.036 Uiso 1 1 d R . . . .
O7 O 0.15803(12) 0.35224(16) 0.25713(8) 0.0230(3) Uani 1 1 d . . . . .
H7A H 0.115805 0.301057 0.225708 0.028 Uiso 1 1 d R . . . .
H7B H 0.217115 0.376687 0.229618 0.028 Uiso 1 1 d R . . . .
O8 O 0.22906(13) 0.5461(2) 0.38374(9) 0.0333(4) Uani 1 1 d . . . . .
H8A H 0.227795 0.602163 0.422413 0.040 Uiso 1 1 d R . . . .
H8B H 0.301985 0.519093 0.375903 0.040 Uiso 1 1 d R . . . .
O9 O 0.00610(12) 0.38300(19) 0.39881(9) 0.0311(4) Uani 1 1 d . . . . .
H9A H 0.056732 0.331558 0.425010 0.037 Uiso 1 1 d R . . . .
H9B H -0.061248 0.361698 0.418910 0.037 Uiso 1 1 d R . . . .
O10 O 0.00976(12) 0.72487(16) 0.36609(8) 0.0242(3) Uani 1 1 d . . . . .
H10A H -0.042555 0.735205 0.400128 0.029 Uiso 1 1 d R . . . .
H10B H 0.054015 0.801355 0.376378 0.029 Uiso 1 1 d R . . . .
O1 O 0.65224(12) 0.78249(19) 0.50470(9) 0.0297(4) Uani 1 1 d . . . . .
O2 O 0.85320(12) 0.80977(17) 0.50731(8) 0.0249(3) Uani 1 1 d . . . . .
O3 O 0.19361(12) 0.78943(17) 0.01867(8) 0.0244(3) Uani 1 1 d . . . . .
O4 O 0.38531(12) 0.72380(17) 0.00491(8) 0.0245(3) Uani 1 1 d . . . . .
N1 N 0.75562(14) 0.74804(19) 0.47990(9) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.77178(14) 0.6499(2) 0.42546(9) 0.0212(3) Uani 1 1 d . . . . .
N3 N 0.68107(14) 0.47862(19) 0.33894(9) 0.0198(3) Uani 1 1 d . . . . .
N4 N 0.54972(14) 0.5833(2) 0.41582(9) 0.0205(3) Uani 1 1 d . . . . .
H4 H 0.519034 0.643125 0.448393 0.025 Uiso 1 1 d R . . . .
N5 N 0.48151(15) 0.4856(2) 0.37102(9) 0.0211(3) Uani 1 1 d . . . . .
N6 N 0.56724(14) 0.45912(19) 0.14610(9) 0.0193(3) Uani 1 1 d . . . . .
N7 N 0.49330(14) 0.54508(19) 0.09894(9) 0.0183(3) Uani 1 1 d . . . . .
H7 H 0.520998 0.599398 0.063151 0.022 Uiso 1 1 d R . . . .
N8 N 0.36952(14) 0.44834(18) 0.18266(9) 0.0174(3) Uani 1 1 d . . . . .
N9 N 0.27148(14) 0.61525(19) 0.09613(9) 0.0180(3) Uani 1 1 d . . . . .
N10 N 0.28574(14) 0.70970(19) 0.03915(9) 0.0177(3) Uani 1 1 d . . . . .
C1 C 0.66843(16) 0.5777(2) 0.39634(10) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.56419(16) 0.4257(2) 0.32611(10) 0.0180(4) Uani 1 1 d . . . . .
C3 C 0.53025(17) 0.3158(2) 0.26377(10) 0.0201(4) Uani 1 1 d . . . . .
H3A H 0.602451 0.251835 0.251441 0.024 Uiso 1 1 calc R . . . .
H3B H 0.463281 0.247322 0.280351 0.024 Uiso 1 1 calc R . . . .
C4 C 0.48858(16) 0.4040(2) 0.19525(10) 0.0172(4) Uani 1 1 d . . . . .
C5 C 0.37633(16) 0.5393(2) 0.12161(10) 0.0159(4) Uani 1 1 d . . . . .
O11 O 0.17308(12) 0.96434(17) 0.38236(8) 0.0238(3) Uani 1 1 d . . . . .
H11A H 0.165116 1.042755 0.409380 0.029 Uiso 1 1 d R . . . .
H11B H 0.249396 0.958905 0.375740 0.029 Uiso 1 1 d R . . . .


_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
Mg1 O5 2.0874(15) . ?
Mg1 O6 2.0606(16) . ?
Mg1 O7 2.0604(15) . ?
Mg1 O8 2.0351(16) . ?
Mg1 O9 2.0549(16) . ?
Mg1 O10 2.0803(16) . ?
O5 H5A 0.8403 . ?
O5 H5B 0.8401 . ?
O6 H6A 0.8400 . ?
O6 H6B 0.8397 . ?
O7 H7A 0.8400 . ?
O7 H7B 0.8401 . ?
O8 H8A 0.8400 . ?
O8 H8B 0.8400 . ?
O9 H9A 0.8401 . ?
O9 H9B 0.8400 . ?
O10 H10A 0.8402 . ?
O10 H10B 0.8401 . ?
O1 N1 1.250(2) . ?
O2 N1 1.273(2) . ?
O3 N10 1.264(2) . ?
O4 N10 1.2553(19) . ?
N1 N2 1.302(2) . ?
N2 C1 1.376(2) . ?
N3 C1 1.341(2) . ?
N3 C2 1.364(2) . ?
N4 H4 0.8500 . ?
N4 N5 1.369(2) . ?
N4 C1 1.341(2) . ?
N5 C2 1.318(2) . ?
N6 N7 1.367(2) . ?
N6 C4 1.321(2) . ?
N7 H7 0.8500 . ?
N7 C5 1.340(2) . ?
N8 C4 1.362(2) . ?
N8 C5 1.342(2) . ?
N9 N10 1.312(2) . ?
N9 C5 1.383(2) . ?
C2 C3 1.500(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.495(3) . ?
O11 H11A 0.8399 . ?
O11 H11B 0.8400 . ?

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
O6 Mg1 O5 90.33(7) . . ?
O6 Mg1 O10 85.14(6) . . ?
O7 Mg1 O5 93.78(6) . . ?
O7 Mg1 O6 85.41(6) . . ?
O7 Mg1 O10 169.86(6) . . ?
O8 Mg1 O5 170.50(7) . . ?
O8 Mg1 O6 98.70(7) . . ?
O8 Mg1 O7 89.91(6) . . ?
O8 Mg1 O9 87.35(7) . . ?
O8 Mg1 O10 87.91(6) . . ?
O9 Mg1 O5 83.61(6) . . ?
O9 Mg1 O6 173.93(7) . . ?
O9 Mg1 O7 95.09(7) . . ?
O9 Mg1 O10 94.70(7) . . ?
O10 Mg1 O5 89.92(6) . . ?
Mg1 O5 H5A 120.9 . . ?
Mg1 O5 H5B 132.1 . . ?
H5A O5 H5B 103.1 . . ?
Mg1 O6 H6A 127.4 . . ?
Mg1 O6 H6B 133.8 . . ?
H6A O6 H6B 97.8 . . ?
Mg1 O7 H7A 119.2 . . ?
Mg1 O7 H7B 117.3 . . ?
H7A O7 H7B 99.5 . . ?
Mg1 O8 H8A 119.7 . . ?
Mg1 O8 H8B 130.2 . . ?
H8A O8 H8B 109.3 . . ?
Mg1 O9 H9A 117.8 . . ?
Mg1 O9 H9B 139.6 . . ?
H9A O9 H9B 102.3 . . ?
Mg1 O10 H10A 128.9 . . ?
Mg1 O10 H10B 124.1 . . ?
H10A O10 H10B 98.7 . . ?
O1 N1 O2 120.67(16) . . ?
O1 N1 N2 123.59(16) . . ?
O2 N1 N2 115.74(15) . . ?
N1 N2 C1 117.07(15) . . ?
C1 N3 C2 103.52(15) . . ?
N5 N4 H4 124.0 . . ?
C1 N4 H4 126.0 . . ?
C1 N4 N5 109.82(16) . . ?
C2 N5 N4 103.18(15) . . ?
C4 N6 N7 102.76(14) . . ?
N6 N7 H7 123.1 . . ?
C5 N7 N6 110.15(15) . . ?
C5 N7 H7 126.5 . . ?
C5 N8 C4 103.32(15) . . ?
N10 N9 C5 116.12(15) . . ?
O3 N10 N9 117.34(15) . . ?
O4 N10 O3 119.45(15) . . ?
O4 N10 N9 123.21(15) . . ?
N3 C1 N2 118.78(16) . . ?
N4 C1 N2 131.82(17) . . ?
N4 C1 N3 109.38(16) . . ?
N3 C2 C3 123.43(16) . . ?
N5 C2 N3 114.10(17) . . ?
N5 C2 C3 122.38(17) . . ?
C2 C3 H3A 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
C4 C3 C2 109.14(16) . . ?
C4 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
N6 C4 N8 114.42(16) . . ?
N6 C4 C3 122.04(16) . . ?
N8 C4 C3 123.16(16) . . ?
N7 C5 N8 109.34(16) . . ?
N7 C5 N9 131.50(17) . . ?
N8 C5 N9 119.03(16) . . ?
H11A O11 H11B 103.8 . . ?

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
O1 N1 N2 C1 -2.3(3) . . . . ?
O2 N1 N2 C1 178.01(16) . . . . ?
N1 N2 C1 N3 178.39(17) . . . . ?
N1 N2 C1 N4 -3.6(3) . . . . ?
N3 C2 C3 C4 -93.1(2) . . . . ?
N4 N5 C2 N3 -0.1(2) . . . . ?
N4 N5 C2 C3 -176.89(17) . . . . ?
N5 N4 C1 N2 -177.8(2) . . . . ?
N5 N4 C1 N3 0.4(2) . . . . ?
N5 C2 C3 C4 83.4(2) . . . . ?
N6 N7 C5 N8 -1.1(2) . . . . ?
N6 N7 C5 N9 174.45(18) . . . . ?
N7 N6 C4 N8 0.2(2) . . . . ?
N7 N6 C4 C3 -173.03(16) . . . . ?
N10 N9 C5 N7 0.7(3) . . . . ?
N10 N9 C5 N8 175.94(16) . . . . ?
C1 N3 C2 N5 0.3(2) . . . . ?
C1 N3 C2 C3 177.06(17) . . . . ?
C1 N4 N5 C2 -0.1(2) . . . . ?
C2 N3 C1 N2 178.07(17) . . . . ?
C2 N3 C1 N4 -0.4(2) . . . . ?
C2 C3 C4 N6 84.5(2) . . . . ?
C2 C3 C4 N8 -88.2(2) . . . . ?
C4 N6 N7 C5 0.6(2) . . . . ?
C4 N8 C5 N7 1.2(2) . . . . ?
C4 N8 C5 N9 -175.06(16) . . . . ?
C5 N8 C4 N6 -0.9(2) . . . . ?
C5 N8 C4 C3 172.28(17) . . . . ?
C5 N9 N10 O3 -174.57(16) . . . . ?
C5 N9 N10 O4 5.4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bwn18356_pl
_database_code_depnum_ccdc_archive 'CCDC 2014337'
loop_
_audit_author_name
_audit_author_address
xtxywangyanna
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-11-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H26 N10 O15 Sr2, C5 H4 N10 O4, 2(H2 O)'
_chemical_formula_sum            'C10 H34 N20 O21 Sr2'
_chemical_formula_weight         945.81
_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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.068(3)
_cell_length_b                   17.764(4)
_cell_length_c                   21.772(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6601(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    18899
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4816
_cell_measurement_theta_min      1.1463
_shelx_estimated_absorpt_T_max   0.554
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    3.346
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.903
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3824
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            23946
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6087
_reflns_number_total             7535
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.624
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0760
_refine_ls_restrained_S_all      1.221
_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)+(0.0238P)²+24.0094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1368
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2.a Riding coordinates:
 O9(H9A,H9B), O10(H10A,H10B), O11(H11A,H11B), O12(H12A,H12B), O13(H13A,H13B),
 O14(H14A,H14B), O15(H15A,H15B), O16(H16A,H16B), O17(H17A,H17B), O18(H18A,H18B),
  O19(H19A,H19B), N4(H4), N7(H7), N14(H14), N17(H17), O20(H20A,H20B), O21(H21A,
 H21B)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.60181(3) 0.37033(3) 0.24666(2) 0.01488(12) Uani 1 1 d . . . . .
Sr2 Sr 0.78045(3) 0.20839(3) 0.24912(2) 0.01658(12) Uani 1 1 d . . . . .
O1 O 0.6288(2) 0.4854(2) 0.32425(17) 0.0219(9) Uani 1 1 d . . . . .
O2 O 0.6131(2) 0.4935(2) 0.42402(17) 0.0248(9) Uani 1 1 d . . . . .
O3 O 0.6298(2) 0.0015(2) 0.57408(17) 0.0241(9) Uani 1 1 d . . . . .
O4 O 0.6457(2) 0.0149(2) 0.67380(17) 0.0225(9) Uani 1 1 d . . . . .
O9 O 0.4604(3) 0.4248(3) 0.25230(18) 0.0357(11) Uani 1 1 d . . . . .
H9A H 0.493139 0.460120 0.250957 0.054 Uiso 1 1 d R . . . .
H9B H 0.431119 0.432520 0.221947 0.054 Uiso 1 1 d R . . . .
O10 O 0.7560(2) 0.3789(2) 0.25162(17) 0.0304(10) Uani 1 1 d . . . . .
H10A H 0.774670 0.400902 0.220777 0.046 Uiso 1 1 d R . . . .
H10B H 0.774710 0.397552 0.283877 0.046 Uiso 1 1 d R . . . .
O11 O 0.6619(2) 0.2610(2) 0.31782(15) 0.0196(8) Uani 1 1 d . . . . .
H11A H 0.624215 0.230946 0.321239 0.029 Uiso 1 1 d R . . . .
H11B H 0.681345 0.278466 0.350289 0.029 Uiso 1 1 d R . . . .
O12 O 0.5202(3) 0.2555(3) 0.2362(2) 0.0408(12) Uani 1 1 d . . . . .
H12A H 0.531438 0.224163 0.208642 0.061 Uiso 1 1 d R . . . .
H12B H 0.474228 0.250823 0.249252 0.061 Uiso 1 1 d R . . . .
O13 O 0.6726(2) 0.2690(2) 0.17685(16) 0.0177(8) Uani 1 1 d . . . . .
H13A H 0.696535 0.299611 0.154196 0.026 Uiso 1 1 d R . . . .
H13B H 0.647275 0.231121 0.164996 0.026 Uiso 1 1 d R . . . .
O14 O 0.8664(3) 0.2606(3) 0.3369(2) 0.0491(14) Uani 1 1 d . . . . .
H14A H 0.902793 0.268921 0.362005 0.074 Uiso 1 1 d R . . . .
H14B H 0.855883 0.303191 0.322325 0.074 Uiso 1 1 d R . . . .
O15 O 0.8861(2) 0.2851(2) 0.19271(17) 0.0258(9) Uani 1 1 d . . . . .
H15A H 0.914901 0.296482 0.162821 0.039 Uiso 1 1 d R . . . .
H15B H 0.882991 0.329262 0.206341 0.039 Uiso 1 1 d R . . . .
O16 O 0.7899(3) 0.1370(3) 0.14753(19) 0.0460(14) Uani 1 1 d . . . . .
H16A H 0.805477 0.092280 0.150340 0.069 Uiso 1 1 d R . . . .
H16B H 0.760067 0.134180 0.116950 0.069 Uiso 1 1 d R . . . .
O17 O 0.9083(2) 0.1244(2) 0.24733(18) 0.0277(9) Uani 1 1 d . . . . .
H17A H 0.910161 0.090176 0.273865 0.042 Uiso 1 1 d R . . . .
H17B H 0.938011 0.128496 0.216775 0.042 Uiso 1 1 d R . . . .
O18 O 0.6752(3) 0.1063(3) 0.2471(2) 0.0472(13) Uani 1 1 d . . . . .
H18A H 0.674726 0.071422 0.221050 0.071 Uiso 1 1 d R . . . .
H18B H 0.672226 0.077772 0.277750 0.071 Uiso 1 1 d R . . . .
O19 O 0.7817(3) 0.1188(2) 0.34664(17) 0.0340(11) Uani 1 1 d . . . . .
H19A H 0.763065 0.131015 0.380915 0.051 Uiso 1 1 d R . . . .
H19B H 0.812515 0.082245 0.350435 0.051 Uiso 1 1 d R . . . .
N1 N 0.5979(3) 0.4620(2) 0.37380(19) 0.0158(9) Uani 1 1 d . . . . .
N2 N 0.5522(3) 0.4034(2) 0.36806(19) 0.0169(9) Uani 1 1 d . . . . .
N3 N 0.4680(3) 0.3171(2) 0.41735(19) 0.0166(9) Uani 1 1 d . . . . .
N4 N 0.5288(2) 0.3931(2) 0.48043(19) 0.0147(9) Uani 1 1 d . . . . .
H4 H 0.560127 0.423966 0.497277 0.018 Uiso 1 1 d R . . . .
N5 N 0.4849(3) 0.3473(3) 0.5166(2) 0.0204(10) Uani 1 1 d . . . . .
N6 N 0.4870(3) 0.1319(2) 0.4788(2) 0.0193(10) Uani 1 1 d . . . . .
N7 N 0.5339(3) 0.0892(2) 0.51693(18) 0.0167(9) Uani 1 1 d . . . . .
H7 H 0.563128 0.057294 0.499047 0.020 Uiso 1 1 d R . . . .
N8 N 0.4705(3) 0.1663(2) 0.57782(19) 0.0172(10) Uani 1 1 d . . . . .
N9 N 0.5590(3) 0.0871(2) 0.62880(19) 0.0168(9) Uani 1 1 d . . . . .
N10 N 0.6119(3) 0.0331(2) 0.6236(2) 0.0177(10) Uani 1 1 d . . . . .
C1 C 0.5190(3) 0.3743(3) 0.4213(2) 0.0157(11) Uani 1 1 d . . . . .
C2 C 0.4497(3) 0.3032(3) 0.4771(2) 0.0132(10) Uani 1 1 d . . . . .
C3 C 0.3986(3) 0.2383(3) 0.4961(2) 0.0172(11) Uani 1 1 d . . . . .
H3A H 0.362566 0.254169 0.529282 0.021 Uiso 1 1 calc R . . . .
H3B H 0.366861 0.220944 0.460771 0.021 Uiso 1 1 calc R . . . .
C4 C 0.4501(3) 0.1763(3) 0.5181(2) 0.0172(11) Uani 1 1 d . . . . .
C5 C 0.5231(3) 0.1108(3) 0.5758(2) 0.0145(10) Uani 1 1 d . . . . .
O5 O 0.3951(2) 0.5142(2) 0.34292(16) 0.0213(8) Uani 1 1 d . . . . .
O6 O 0.3858(2) 0.5022(2) 0.44277(17) 0.0260(9) Uani 1 1 d . . . . .
O7 O 0.3663(2) 0.0022(2) 0.56094(17) 0.0246(9) Uani 1 1 d . . . . .
O8 O 0.3777(2) -0.0019(2) 0.66089(17) 0.0220(9) Uani 1 1 d . . . . .
N11 N 0.3643(3) 0.4819(2) 0.3900(2) 0.0167(10) Uani 1 1 d . . . . .
N12 N 0.3130(3) 0.4297(2) 0.37983(19) 0.0173(10) Uani 1 1 d . . . . .
N13 N 0.2287(3) 0.3409(3) 0.42509(19) 0.0183(10) Uani 1 1 d . . . . .
N14 N 0.2911(3) 0.4096(2) 0.49156(18) 0.0169(9) Uani 1 1 d . . . . .
H14 H 0.326600 0.438397 0.505569 0.020 Uiso 1 1 d R . . . .
N15 N 0.2454(3) 0.3625(3) 0.5255(2) 0.0205(10) Uani 1 1 d . . . . .
N16 N 0.2319(3) 0.1456(2) 0.47480(19) 0.0165(9) Uani 1 1 d . . . . .
N17 N 0.2729(3) 0.0959(2) 0.50968(19) 0.0169(10) Uani 1 1 d . . . . .
H17 H 0.307694 0.064058 0.499542 0.020 Uiso 1 1 d R . . . .
N18 N 0.2175(3) 0.1722(2) 0.5751(2) 0.0172(10) Uani 1 1 d . . . . .
N19 N 0.2953(3) 0.0791(3) 0.62163(19) 0.0190(10) Uani 1 1 d . . . . .
N20 N 0.3469(3) 0.0262(3) 0.6129(2) 0.0187(10) Uani 1 1 d . . . . .
C6 C 0.2808(3) 0.3964(3) 0.4313(2) 0.0142(11) Uani 1 1 d . . . . .
C7 C 0.2096(3) 0.3226(3) 0.4831(2) 0.0173(11) Uani 1 1 d . . . . .
C8 C 0.1547(3) 0.2591(3) 0.4993(3) 0.0166(11) Uani 1 1 d . . . . .
H8A H 0.121239 0.274347 0.534253 0.020 Uiso 1 1 calc R . . . .
H8B H 0.120227 0.248255 0.463791 0.020 Uiso 1 1 calc R . . . .
C9 C 0.1998(3) 0.1898(3) 0.5159(2) 0.0138(10) Uani 1 1 d . . . . .
C10 C 0.2645(3) 0.1125(3) 0.5698(2) 0.0156(11) Uani 1 1 d . . . . .
O20 O 0.4437(2) 0.6645(2) 0.36373(17) 0.0274(10) Uani 1 1 d . . . . .
H20A H 0.464855 0.667984 0.398475 0.041 Uiso 1 1 d R . . . .
H20B H 0.424385 0.622464 0.354675 0.041 Uiso 1 1 d R . . . .
O21 O 0.4714(3) 0.8633(3) 0.6513(2) 0.0678(19) Uani 1 1 d . . . . .
H21A H 0.485484 0.861583 0.614361 0.102 Uiso 1 1 d R . . . .
H21B H 0.445804 0.903163 0.656801 0.102 Uiso 1 1 d R . . . .


_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 Sr2 4.1923(9) . ?
Sr1 O1 2.691(4) . ?
Sr1 O4 2.690(4) 8_565 ?
Sr1 O9 2.603(4) . ?
Sr1 H9A 2.4481 . ?
Sr1 O10 2.637(4) . ?
Sr1 O11 2.688(4) . ?
Sr1 O12 2.480(4) . ?
Sr1 O13 2.648(4) . ?
Sr1 H13A 2.8713 . ?
Sr1 N1 3.212(4) . ?
Sr1 N2 2.837(4) . ?
Sr1 N9 2.773(4) 8_565 ?
Sr1 N10 3.186(4) 8_565 ?
Sr2 O10 3.057(4) . ?
Sr2 O11 2.684(4) . ?
Sr2 O13 2.650(4) . ?
Sr2 H13B 2.9469 . ?
Sr2 O14 2.582(4) . ?
Sr2 H14B 2.6521 . ?
Sr2 O15 2.573(4) . ?
Sr2 H15B 2.9224 . ?
Sr2 O16 2.555(4) . ?
Sr2 O17 2.643(4) . ?
Sr2 O18 2.553(4) . ?
Sr2 O19 2.654(4) . ?
O1 N1 1.270(5) . ?
O2 N1 1.256(5) . ?
O3 N10 1.253(5) . ?
O4 N10 1.278(5) . ?
O9 H9A 0.8398 . ?
O9 H9B 0.8401 . ?
O10 H10A 0.8404 . ?
O10 H10B 0.8403 . ?
O11 H11A 0.8400 . ?
O11 H11B 0.8399 . ?
O12 H12A 0.8402 . ?
O12 H12B 0.8395 . ?
O13 H13A 0.8402 . ?
O13 H13B 0.8401 . ?
O14 H14A 0.8402 . ?
O14 H14B 0.8400 . ?
O15 H15A 0.8400 . ?
O15 H15B 0.8399 . ?
O16 H16A 0.8400 . ?
O16 H16B 0.8399 . ?
O17 H17A 0.8397 . ?
O17 H17B 0.8401 . ?
O18 H18A 0.8401 . ?
O18 H18B 0.8404 . ?
O19 H19A 0.8398 . ?
O19 H19B 0.8397 . ?
N1 N2 1.306(6) . ?
N2 C1 1.391(6) . ?
N3 C1 1.340(7) . ?
N3 C2 1.361(6) . ?
N4 H4 0.8502 . ?
N4 N5 1.357(6) . ?
N4 C1 1.339(6) . ?
N5 C2 1.310(7) . ?
N6 N7 1.379(6) . ?
N6 C4 1.323(7) . ?
N7 H7 0.8494 . ?
N7 C5 1.350(6) . ?
N8 C4 1.358(6) . ?
N8 C5 1.336(6) . ?
N9 N10 1.322(6) . ?
N9 C5 1.373(6) . ?
C2 C3 1.503(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.488(7) . ?
O5 N11 1.286(5) . ?
O6 N11 1.258(5) . ?
O7 N20 1.255(6) . ?
O8 N20 1.270(6) . ?
N11 N12 1.295(6) . ?
N12 C6 1.381(7) . ?
N13 C6 1.336(6) . ?
N13 C7 1.345(7) . ?
N14 H14 0.8499 . ?
N14 N15 1.361(6) . ?
N14 C6 1.344(6) . ?
N15 C7 1.315(7) . ?
N16 N17 1.358(6) . ?
N16 C9 1.311(6) . ?
N17 H17 0.8504 . ?
N17 C10 1.349(6) . ?
N18 C9 1.360(6) . ?
N18 C10 1.334(7) . ?
N19 N20 1.302(6) . ?
N19 C10 1.379(6) . ?
C7 C8 1.507(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.497(7) . ?
O20 H20A 0.8404 . ?
O20 H20B 0.8400 . ?
O21 H21A 0.8399 . ?
O21 H21B 0.8400 . ?

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
Sr2 Sr1 H9A 176.1 . . ?
Sr2 Sr1 H13A 45.5 . . ?
O1 Sr1 Sr2 112.88(9) . . ?
O1 Sr1 H9A 67.1 . . ?
O1 Sr1 H13A 132.5 . . ?
O1 Sr1 N1 22.73(10) . . ?
O1 Sr1 N2 46.27(12) . . ?
O1 Sr1 N9 114.76(12) . 8_565 ?
O1 Sr1 N10 96.31(11) . 8_565 ?
O4 Sr1 Sr2 108.98(9) 8_565 . ?
O4 Sr1 O1 75.34(11) 8_565 . ?
O4 Sr1 H9A 74.9 8_565 . ?
O4 Sr1 H13A 76.2 8_565 . ?
O4 Sr1 N1 97.46(11) 8_565 . ?
O4 Sr1 N2 118.39(12) 8_565 . ?
O4 Sr1 N9 47.22(12) 8_565 8_565 ?
O4 Sr1 N10 23.20(11) 8_565 8_565 ?
O9 Sr1 Sr2 158.26(11) . . ?
O9 Sr1 O1 81.16(13) . . ?
O9 Sr1 O4 90.23(13) . 8_565 ?
O9 Sr1 H9A 18.8 . . ?
O9 Sr1 O10 154.35(14) . . ?
O9 Sr1 O11 126.55(13) . . ?
O9 Sr1 O13 134.68(12) . . ?
O9 Sr1 H13A 135.9 . . ?
O9 Sr1 N1 75.61(12) . . ?
O9 Sr1 N2 66.58(12) . . ?
O9 Sr1 N9 72.43(13) . 8_565 ?
O9 Sr1 N10 83.67(12) . 8_565 ?
H9A Sr1 H13A 137.6 . . ?
O10 Sr1 Sr2 46.64(9) . . ?
O10 Sr1 O1 76.12(12) . . ?
O10 Sr1 O4 72.71(13) . 8_565 ?
O10 Sr1 H9A 135.8 . . ?
O10 Sr1 O11 68.72(12) . . ?
O10 Sr1 O13 66.88(11) . . ?
O10 Sr1 H13A 59.5 . . ?
O10 Sr1 N1 87.50(11) . . ?
O10 Sr1 N2 104.32(12) . . ?
O10 Sr1 N9 106.54(13) . 8_565 ?
O10 Sr1 N10 87.10(12) . 8_565 ?
O11 Sr1 Sr2 38.67(8) . . ?
O11 Sr1 O1 96.97(11) . . ?
O11 Sr1 O4 141.38(12) . 8_565 ?
O11 Sr1 H9A 137.6 . . ?
O11 Sr1 H13A 82.7 . . ?
O11 Sr1 N1 82.95(11) . . ?
O11 Sr1 N2 74.12(12) . . ?
O11 Sr1 N9 146.21(12) . 8_565 ?
O11 Sr1 N10 148.54(11) . 8_565 ?
O12 Sr1 Sr2 81.09(11) . . ?
O12 Sr1 O1 141.10(13) . . ?
O12 Sr1 O4 136.51(13) . 8_565 ?
O12 Sr1 O9 77.87(15) . . ?
O12 Sr1 H9A 96.5 . . ?
O12 Sr1 O10 127.66(14) . . ?
O12 Sr1 O11 70.93(14) . . ?
O12 Sr1 O13 69.16(13) . . ?
O12 Sr1 H13A 83.8 . . ?
O12 Sr1 N1 118.97(13) . . ?
O12 Sr1 N2 95.09(13) . . ?
O12 Sr1 N9 89.51(14) . 8_565 ?
O12 Sr1 N10 113.32(14) . 8_565 ?
O13 Sr1 Sr2 37.70(8) . . ?
O13 Sr1 O1 143.00(12) . . ?
O13 Sr1 O4 92.86(11) . 8_565 ?
O13 Sr1 H9A 144.2 . . ?
O13 Sr1 O11 70.45(10) . . ?
O13 Sr1 H13A 16.9 . . ?
O13 Sr1 N1 148.07(11) . . ?
O13 Sr1 N2 144.26(12) . . ?
O13 Sr1 N9 76.97(12) . 8_565 ?
O13 Sr1 N10 81.87(11) . 8_565 ?
N1 Sr1 Sr2 110.60(8) . . ?
N1 Sr1 H9A 67.7 . . ?
N1 Sr1 H13A 146.9 . . ?
N2 Sr1 Sr2 110.31(9) . . ?
N2 Sr1 H9A 66.6 . . ?
N2 Sr1 H13A 155.8 . . ?
N2 Sr1 N1 23.91(11) . . ?
N2 Sr1 N10 133.49(12) . 8_565 ?
N9 Sr1 Sr2 112.98(9) 8_565 . ?
N9 Sr1 H9A 70.0 8_565 . ?
N9 Sr1 H13A 67.6 8_565 . ?
N9 Sr1 N1 130.82(12) 8_565 . ?
N9 Sr1 N2 136.65(12) 8_565 . ?
N9 Sr1 N10 24.39(12) 8_565 8_565 ?
N10 Sr1 Sr2 109.92(8) 8_565 . ?
N10 Sr1 H9A 73.9 8_565 . ?
N10 Sr1 H13A 67.4 8_565 . ?
N10 Sr1 N1 116.94(11) 8_565 . ?
Sr1 Sr2 H13B 48.5 . . ?
Sr1 Sr2 H14B 85.7 . . ?
Sr1 Sr2 H15B 85.8 . . ?
O10 Sr2 Sr1 38.84(7) . . ?
O10 Sr2 H13B 76.7 . . ?
O10 Sr2 H14B 55.0 . . ?
O10 Sr2 H15B 50.2 . . ?
O11 Sr2 Sr1 38.73(7) . . ?
O11 Sr2 O10 62.74(11) . . ?
O11 Sr2 H13B 73.6 . . ?
O11 Sr2 H14B 79.0 . . ?
O11 Sr2 H15B 111.9 . . ?
O13 Sr2 Sr1 37.68(8) . . ?
O13 Sr2 O10 60.88(10) . . ?
O13 Sr2 O11 70.48(11) . . ?
O13 Sr2 H13B 16.2 . . ?
O13 Sr2 H14B 115.9 . . ?
O13 Sr2 H15B 85.9 . . ?
O13 Sr2 O19 136.41(13) . . ?
H13B Sr2 H14B 131.4 . . ?
H13B Sr2 H15B 99.4 . . ?
O14 Sr2 Sr1 100.17(12) . . ?
O14 Sr2 O10 73.07(14) . . ?
O14 Sr2 O11 83.73(13) . . ?
O14 Sr2 O13 133.51(15) . . ?
O14 Sr2 H13B 148.1 . . ?
O14 Sr2 H14B 18.4 . . ?
O14 Sr2 H15B 68.4 . . ?
O14 Sr2 O17 75.19(14) . . ?
O14 Sr2 O19 67.58(15) . . ?
H14B Sr2 H15B 55.5 . . ?
O15 Sr2 Sr1 98.06(9) . . ?
O15 Sr2 O10 65.14(11) . . ?
O15 Sr2 O11 127.57(12) . . ?
O15 Sr2 O13 89.33(12) . . ?
O15 Sr2 H13B 99.9 . . ?
O15 Sr2 O14 76.38(14) . . ?
O15 Sr2 H14B 67.1 . . ?
O15 Sr2 H15B 16.0 . . ?
O15 Sr2 O17 73.35(12) . . ?
O15 Sr2 O19 133.96(13) . . ?
O16 Sr2 Sr1 112.06(10) . . ?
O16 Sr2 O10 121.05(13) . . ?
O16 Sr2 O11 134.67(14) . . ?
O16 Sr2 O13 74.42(12) . . ?
O16 Sr2 H13B 65.1 . . ?
O16 Sr2 O14 141.55(16) . . ?
O16 Sr2 H14B 143.6 . . ?
O16 Sr2 O15 78.78(15) . . ?
O16 Sr2 H15B 92.9 . . ?
O16 Sr2 O17 69.82(13) . . ?
O16 Sr2 O19 113.24(14) . . ?
O17 Sr2 Sr1 170.89(9) . . ?
O17 Sr2 O10 132.23(11) . . ?
O17 Sr2 O11 145.78(11) . . ?
O17 Sr2 O13 142.54(11) . . ?
O17 Sr2 H13B 134.8 . . ?
O17 Sr2 H14B 88.1 . . ?
O17 Sr2 H15B 85.2 . . ?
O17 Sr2 O19 70.53(12) . . ?
O18 Sr2 Sr1 88.58(13) . . ?
O18 Sr2 O10 127.40(14) . . ?
O18 Sr2 O11 74.14(15) . . ?
O18 Sr2 O13 77.83(14) . . ?
O18 Sr2 H13B 62.8 . . ?
O18 Sr2 O14 131.92(15) . . ?
O18 Sr2 H14B 143.4 . . ?
O18 Sr2 O15 149.47(13) . . ?
O18 Sr2 H15B 159.7 . . ?
O18 Sr2 O16 71.15(16) . . ?
O18 Sr2 O17 100.37(15) . . ?
O18 Sr2 O19 66.03(14) . . ?
O19 Sr2 Sr1 115.32(9) . . ?
O19 Sr2 O10 125.51(11) . . ?
O19 Sr2 O11 76.65(12) . . ?
O19 Sr2 H13B 125.8 . . ?
O19 Sr2 H14B 84.0 . . ?
O19 Sr2 H15B 133.7 . . ?
N1 O1 Sr1 102.3(3) . . ?
N10 O4 Sr1 100.8(3) . 8_566 ?
Sr1 O9 H9A 70.1 . . ?
Sr1 O9 H9B 125.1 . . ?
H9A O9 H9B 104.3 . . ?
Sr1 O10 Sr2 94.52(12) . . ?
Sr1 O10 H10A 111.9 . . ?
Sr1 O10 H10B 115.9 . . ?
Sr2 O10 H10A 113.3 . . ?
Sr2 O10 H10B 110.7 . . ?
H10A O10 H10B 109.8 . . ?
Sr1 O11 H11A 102.6 . . ?
Sr1 O11 H11B 111.7 . . ?
Sr2 O11 Sr1 102.60(12) . . ?
Sr2 O11 H11A 113.9 . . ?
Sr2 O11 H11B 107.5 . . ?
H11A O11 H11B 117.5 . . ?
Sr1 O12 H12A 118.9 . . ?
Sr1 O12 H12B 125.1 . . ?
H12A O12 H12B 112.9 . . ?
Sr1 O13 Sr2 104.62(12) . . ?
Sr1 O13 H13A 96.8 . . ?
Sr1 O13 H13B 119.0 . . ?
Sr2 O13 H13A 105.9 . . ?
Sr2 O13 H13B 102.4 . . ?
H13A O13 H13B 126.0 . . ?
Sr2 O14 H14A 164.8 . . ?
Sr2 O14 H14B 85.5 . . ?
H14A O14 H14B 104.2 . . ?
Sr2 O15 H15A 155.1 . . ?
Sr2 O15 H15B 106.3 . . ?
H15A O15 H15B 95.0 . . ?
Sr2 O16 H16A 115.2 . . ?
Sr2 O16 H16B 132.7 . . ?
H16A O16 H16B 101.1 . . ?
Sr2 O17 H17A 115.5 . . ?
Sr2 O17 H17B 117.5 . . ?
H17A O17 H17B 125.7 . . ?
Sr2 O18 H18A 122.9 . . ?
Sr2 O18 H18B 117.2 . . ?
H18A O18 H18B 95.1 . . ?
Sr2 O19 H19A 123.6 . . ?
Sr2 O19 H19B 123.2 . . ?
H19A O19 H19B 110.5 . . ?
O1 N1 Sr1 54.9(2) . . ?
O1 N1 N2 115.3(4) . . ?
O2 N1 Sr1 166.4(3) . . ?
O2 N1 O1 120.5(4) . . ?
O2 N1 N2 124.2(4) . . ?
N2 N1 Sr1 61.7(2) . . ?
N1 N2 Sr1 94.4(3) . . ?
N1 N2 C1 117.4(4) . . ?
C1 N2 Sr1 145.2(3) . . ?
C1 N3 C2 103.0(4) . . ?
N5 N4 H4 118.9 . . ?
C1 N4 H4 130.8 . . ?
C1 N4 N5 109.9(4) . . ?
C2 N5 N4 103.3(4) . . ?
C4 N6 N7 102.5(4) . . ?
N6 N7 H7 115.6 . . ?
C5 N7 N6 109.6(4) . . ?
C5 N7 H7 134.8 . . ?
C5 N8 C4 103.7(4) . . ?
N10 N9 Sr1 95.6(3) . 8_566 ?
N10 N9 C5 117.0(4) . . ?
C5 N9 Sr1 144.3(3) . 8_566 ?
O3 N10 Sr1 167.9(3) . 8_566 ?
O3 N10 O4 120.8(4) . . ?
O3 N10 N9 124.4(4) . . ?
O4 N10 Sr1 56.0(2) . 8_566 ?
O4 N10 N9 114.7(4) . . ?
N9 N10 Sr1 60.0(2) . 8_566 ?
N3 C1 N2 119.5(4) . . ?
N4 C1 N2 131.1(5) . . ?
N4 C1 N3 109.4(4) . . ?
N3 C2 C3 122.4(5) . . ?
N5 C2 N3 114.4(5) . . ?
N5 C2 C3 123.0(5) . . ?
C2 C3 H3A 110.0 . . ?
C2 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 C2 108.3(4) . . ?
C4 C3 H3A 110.0 . . ?
C4 C3 H3B 110.0 . . ?
N6 C4 N8 114.8(5) . . ?
N6 C4 C3 121.0(5) . . ?
N8 C4 C3 123.8(5) . . ?
N7 C5 N9 130.6(5) . . ?
N8 C5 N7 109.5(4) . . ?
N8 C5 N9 119.9(4) . . ?
O5 N11 N12 117.3(4) . . ?
O6 N11 O5 118.8(4) . . ?
O6 N11 N12 123.9(4) . . ?
N11 N12 C6 115.9(4) . . ?
C6 N13 C7 104.2(4) . . ?
N15 N14 H14 125.7 . . ?
C6 N14 H14 123.2 . . ?
C6 N14 N15 110.4(4) . . ?
C7 N15 N14 102.5(4) . . ?
C9 N16 N17 102.8(4) . . ?
N16 N17 H17 130.4 . . ?
C10 N17 N16 110.3(4) . . ?
C10 N17 H17 118.1 . . ?
C10 N18 C9 103.5(4) . . ?
N20 N19 C10 116.7(4) . . ?
O7 N20 O8 119.9(4) . . ?
O7 N20 N19 123.8(5) . . ?
O8 N20 N19 116.3(4) . . ?
N13 C6 N12 119.9(4) . . ?
N13 C6 N14 108.3(5) . . ?
N14 C6 N12 131.8(5) . . ?
N13 C7 C8 123.4(5) . . ?
N15 C7 N13 114.6(5) . . ?
N15 C7 C8 122.0(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C9 C8 C7 110.7(4) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
N16 C9 N18 114.6(5) . . ?
N16 C9 C8 122.8(5) . . ?
N18 C9 C8 122.3(5) . . ?
N17 C10 N19 131.3(5) . . ?
N18 C10 N17 108.7(5) . . ?
N18 C10 N19 120.0(4) . . ?
H20A O20 H20B 116.4 . . ?
H21A O21 H21B 108.5 . . ?

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 O1 N1 O2 164.8(4) . . . . ?
Sr1 O1 N1 N2 -13.7(5) . . . . ?
Sr1 O4 N10 O3 166.1(4) 8_566 . . . ?
Sr1 O4 N10 N9 -13.1(5) 8_566 . . . ?
Sr1 N1 N2 C1 165.4(5) . . . . ?
Sr1 N2 C1 N3 -30.2(9) . . . . ?
Sr1 N2 C1 N4 149.2(5) . . . . ?
Sr1 N9 N10 O3 -166.7(4) 8_566 . . . ?
Sr1 N9 N10 O4 12.6(4) 8_566 . . . ?
Sr1 N9 C5 N7 152.2(4) 8_566 . . . ?
Sr1 N9 C5 N8 -24.6(9) 8_566 . . . ?
O1 N1 N2 Sr1 12.7(4) . . . . ?
O1 N1 N2 C1 178.1(4) . . . . ?
O2 N1 N2 Sr1 -165.7(4) . . . . ?
O2 N1 N2 C1 -0.4(8) . . . . ?
N1 N2 C1 N3 176.0(5) . . . . ?
N1 N2 C1 N4 -4.5(9) . . . . ?
N3 C2 C3 C4 99.9(5) . . . . ?
N4 N5 C2 N3 0.3(6) . . . . ?
N4 N5 C2 C3 175.2(4) . . . . ?
N5 N4 C1 N2 -178.5(5) . . . . ?
N5 N4 C1 N3 1.0(6) . . . . ?
N5 C2 C3 C4 -74.6(6) . . . . ?
N6 N7 C5 N8 0.2(6) . . . . ?
N6 N7 C5 N9 -176.8(5) . . . . ?
N7 N6 C4 N8 1.1(6) . . . . ?
N7 N6 C4 C3 173.5(5) . . . . ?
N10 N9 C5 N7 -1.8(8) . . . . ?
N10 N9 C5 N8 -178.5(5) . . . . ?
C1 N3 C2 N5 0.3(6) . . . . ?
C1 N3 C2 C3 -174.7(5) . . . . ?
C1 N4 N5 C2 -0.7(6) . . . . ?
C2 N3 C1 N2 178.8(5) . . . . ?
C2 N3 C1 N4 -0.7(6) . . . . ?
C2 C3 C4 N6 -78.8(6) . . . . ?
C2 C3 C4 N8 92.9(6) . . . . ?
C4 N6 N7 C5 -0.7(6) . . . . ?
C4 N8 C5 N7 0.5(6) . . . . ?
C4 N8 C5 N9 177.8(5) . . . . ?
C5 N8 C4 N6 -1.0(6) . . . . ?
C5 N8 C4 C3 -173.2(5) . . . . ?
C5 N9 N10 Sr1 165.0(5) . . . 8_566 ?
C5 N9 N10 O3 -1.6(7) . . . . ?
C5 N9 N10 O4 177.6(4) . . . . ?
O5 N11 N12 C6 -179.7(4) . . . . ?
O6 N11 N12 C6 0.9(7) . . . . ?
N11 N12 C6 N13 -178.6(5) . . . . ?
N11 N12 C6 N14 2.2(9) . . . . ?
N13 C7 C8 C9 98.0(6) . . . . ?
N14 N15 C7 N13 -0.3(6) . . . . ?
N14 N15 C7 C8 176.9(4) . . . . ?
N15 N14 C6 N12 179.3(5) . . . . ?
N15 N14 C6 N13 0.0(6) . . . . ?
N15 C7 C8 C9 -79.0(6) . . . . ?
N16 N17 C10 N18 0.8(6) . . . . ?
N16 N17 C10 N19 -179.2(5) . . . . ?
N17 N16 C9 N18 0.2(6) . . . . ?
N17 N16 C9 C8 173.6(4) . . . . ?
N20 N19 C10 N17 6.8(9) . . . . ?
N20 N19 C10 N18 -173.2(5) . . . . ?
C6 N13 C7 N15 0.3(6) . . . . ?
C6 N13 C7 C8 -176.9(5) . . . . ?
C6 N14 N15 C7 0.2(6) . . . . ?
C7 N13 C6 N12 -179.5(5) . . . . ?
C7 N13 C6 N14 -0.1(6) . . . . ?
C7 C8 C9 N16 -78.1(6) . . . . ?
C7 C8 C9 N18 94.8(6) . . . . ?
C9 N16 N17 C10 -0.6(6) . . . . ?
C9 N18 C10 N17 -0.6(6) . . . . ?
C9 N18 C10 N19 179.3(5) . . . . ?
C10 N18 C9 N16 0.3(6) . . . . ?
C10 N18 C9 C8 -173.2(5) . . . . ?
C10 N19 N20 O7 -3.8(8) . . . . ?
C10 N19 N20 O8 176.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_bwn18377
_database_code_depnum_ccdc_archive 'CCDC 2014336'
loop_
_audit_author_name
_audit_author_address
xtxywangyanna
;Beijing Institute of Technology
China
;
_audit_update_record             
;
2020-07-06 deposited with the CCDC.	2020-10-12 downloaded from the CCDC.
;
_audit_creation_date             2018-11-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Ca2 H28 O14, 2(C5 H4 N10 O4), 4(H2 O)'
_chemical_formula_sum            'C10 H44 Ca2 N20 O26'
_chemical_formula_weight         940.81
_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'
Ca Ca 0.2262 0.3064 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   20.691(4)
_cell_length_b                   8.2319(16)
_cell_length_c                   21.708(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.83(3)
_cell_angle_gamma                90
_cell_volume                     3695.6(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9404
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      1.3384
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.429
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0465
_diffrn_reflns_av_unetI/netI     0.0496
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            25998
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         1.338
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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                6822
_reflns_number_total             8280
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.683
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         8280
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.1412
_refine_ls_R_factor_gt           0.1230
_refine_ls_restrained_S_all      1.224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0673P)²+41.0983P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.2933
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H13A,H13B} of O13, {H10A,H10B} of O10, {H24A,H24B} of
  O24, {H25A,H25B} of O25, {H11A,H11B} of O11, {H16A,H16B} of O16, {H23A,H23B}
  of O23, {H14A,H14B} of O14, {H17A,H17B} of O17, {H12A,H12B} of O12, {H19A,
  H19B} of O19, {H9A,H9B} of O9, {H15A,H15B} of O15, {H22A,H22B} of O22, {H26A,
  H26B} of O26, All N(H) groups
 At 1.5 times of:
  {H18A,H18B} of O18, {H20A,H20B} of O20, {H21A,H21B} of O21
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.002
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.002 and
sigma for terminal atoms of 0.002
3.a Riding coordinates:
 O22(H22A,H22B), O14(H14A,H14B), O17(H17A,H17B), O12(H12A,H12B), O16(H16A,
 H16B), O23(H23A,H23B), N3(H3), N8(H8), O19(H19A,H19B), O21(H21A,H21B), O9(H9A,
 H9B), O15(H15A,H15B), O25(H25A,H25B), O24(H24A,H24B), O10(H10A,H10B), O20(H20A,
 H20B), O18(H18A,H18B), O13(H13A,H13B), O11(H11A,H11B), O26(H26A,H26B),
 N18(H18), N13(H13)
3.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
Ca1 Ca 0.16699(6) 0.47983(16) 0.53905(5) 0.0157(3) Uani 1 1 d . U . . .
Ca2 Ca 0.33288(6) 0.26740(16) 0.46074(5) 0.0149(3) Uani 1 1 d . U . . .
O22 O 0.1988(2) 0.7027(6) 0.6015(2) 0.0212(10) Uani 1 1 d . U . . .
H22A H 0.180885 0.793216 0.606351 0.025 Uiso 1 1 d R . . . .
H22B H 0.232285 0.707736 0.624331 0.025 Uiso 1 1 d R . . . .
O6 O 0.9863(2) 0.7027(5) 0.68942(18) 0.0133(7) Uani 1 1 d . U . . .
O14 O 0.2928(2) 0.4760(6) 0.5387(2) 0.0185(9) Uani 1 1 d . U . . .
H14A H 0.304822 0.572410 0.533916 0.022 Uiso 1 1 d R . . . .
H14B H 0.315722 0.474710 0.571316 0.022 Uiso 1 1 d R . . . .
O8 O 0.5126(2) 0.6887(6) 0.80761(19) 0.0176(8) Uani 1 1 d . U . . .
N5 N 0.6870(2) 0.7431(6) 0.3167(2) 0.0146(7) Uani 1 1 d . U . . .
N20 N 0.5483(2) 0.7225(7) 0.8520(2) 0.0154(7) Uani 1 1 d . U . . .
N6 N 0.8087(2) 0.7463(6) 0.1795(2) 0.0134(7) Uani 1 1 d . U . . .
O17 O 0.2016(2) 0.2705(6) 0.6088(2) 0.0222(10) Uani 1 1 d . U . . .
H17A H 0.200307 0.172939 0.597544 0.027 Uiso 1 1 d R . . . .
H17B H 0.236497 0.260389 0.629334 0.027 Uiso 1 1 d R . . . .
N11 N 0.9508(2) 0.7258(6) 0.6437(2) 0.0137(7) Uani 1 1 d . U . . .
O12 O 0.4068(2) 0.2781(6) 0.3734(2) 0.0209(10) Uani 1 1 d . U . . .
H12A H 0.400732 0.219747 0.341967 0.025 Uiso 1 1 d R . . . .
H12B H 0.443472 0.321937 0.376247 0.025 Uiso 1 1 d R . . . .
O1 O 0.5308(2) 0.4278(6) 0.4006(2) 0.0219(8) Uani 1 1 d . U . . .
O16 O 0.2066(2) 0.2747(6) 0.46054(19) 0.0173(9) Uani 1 1 d . U . . .
H16A H 0.197686 0.181250 0.473364 0.021 Uiso 1 1 d R . . . .
H16B H 0.182645 0.298460 0.429884 0.021 Uiso 1 1 d R . . . .
O23 O 0.3979(2) 0.8033(6) 0.3748(2) 0.0201(10) Uani 1 1 d . U . . .
H23A H 0.436052 0.834140 0.382153 0.024 Uiso 1 1 d R . . . .
H23B H 0.398882 0.737120 0.345353 0.024 Uiso 1 1 d R . . . .
O7 O 0.5295(2) 0.8185(6) 0.8933(2) 0.0192(8) Uani 1 1 d . U . . .
O5 O 0.9688(2) 0.8129(6) 0.59915(19) 0.0173(8) Uani 1 1 d . U . . .
N14 N 0.8659(2) 0.4082(7) 0.7673(2) 0.0150(7) Uani 1 1 d . U . . .
N3 N 0.5942(3) 0.7422(7) 0.2654(2) 0.0158(7) Uani 1 1 d . U . . .
H3 H 0.553593 0.720089 0.255422 0.019 Uiso 1 1 d R . . . .
N8 N 0.8986(2) 0.7461(6) 0.2362(2) 0.0140(7) Uani 1 1 d . U . . .
H8 H 0.938576 0.723900 0.248277 0.017 Uiso 1 1 d R . . . .
O3 O 0.9740(2) 0.4418(6) 0.1045(2) 0.0221(8) Uani 1 1 d . U . . .
O4 O 0.9888(2) 0.5811(6) 0.1898(2) 0.0192(8) Uani 1 1 d . U . . .
O19 O 0.0935(2) 0.4738(6) 0.6278(2) 0.0244(10) Uani 1 1 d . U . . .
H19A H 0.059509 0.419662 0.621886 0.029 Uiso 1 1 d R . . . .
H19B H 0.102029 0.524102 0.660776 0.029 Uiso 1 1 d R . . . .
N17 N 0.6398(2) 0.4109(7) 0.7315(2) 0.0158(7) Uani 1 1 d . U . . .
O21 O 0.1943(2) 0.6679(6) 0.4550(2) 0.0225(10) Uani 1 1 d . U . . .
H21A H 0.169067 0.715605 0.429929 0.034 Uiso 1 1 d R . . . .
H21B H 0.231247 0.702725 0.465399 0.034 Uiso 1 1 d R . . . .
O9 O 0.2998(2) 0.0444(6) 0.3977(2) 0.0203(10) Uani 1 1 d . U . . .
H9A H 0.326063 -0.030281 0.390423 0.024 Uiso 1 1 d R . . . .
H9B H 0.264463 0.028079 0.378533 0.024 Uiso 1 1 d R . . . .
O2 O 0.5085(2) 0.5676(6) 0.3160(2) 0.0203(8) Uani 1 1 d . U . . .
O15 O 0.2982(2) 0.4805(6) 0.3921(2) 0.0209(10) Uani 1 1 d . U . . .
H15A H 0.332127 0.494341 0.372570 0.025 Uiso 1 1 d R . . . .
H15B H 0.261987 0.496901 0.374650 0.025 Uiso 1 1 d R . . . .
O25 O 0.1769(3) 0.9925(7) 0.5167(2) 0.0308(12) Uani 1 1 d . U . . .
H25A H 0.143791 0.997706 0.537944 0.037 Uiso 1 1 d R . . . .
H25B H 0.179041 0.900376 0.500174 0.037 Uiso 1 1 d R . . . .
N19 N 0.6081(2) 0.6708(7) 0.8601(2) 0.0150(7) Uani 1 1 d . U . . .
N12 N 0.8913(2) 0.6682(6) 0.6369(2) 0.0138(7) Uani 1 1 d . U . . .
O24 O 0.3262(3) 0.7575(7) 0.4841(3) 0.0334(12) Uani 1 1 d . U . . .
H24A H 0.343486 0.761002 0.449648 0.040 Uiso 1 1 d R . . . .
H24B H 0.322306 0.843572 0.504458 0.040 Uiso 1 1 d R . . . .
O10 O 0.3062(2) 0.0805(6) 0.5445(2) 0.0235(10) Uani 1 1 d . U . . .
H10A H 0.320871 0.025683 0.574494 0.028 Uiso 1 1 d R . . . .
H10B H 0.267211 0.059253 0.536074 0.028 Uiso 1 1 d R . . . .
O20 O 0.0778(3) 0.6635(7) 0.5140(2) 0.0332(12) Uani 1 1 d . U . . .
H20A H 0.058605 0.690996 0.547575 0.050 Uiso 1 1 d R . . . .
H20B H 0.052175 0.675726 0.483565 0.050 Uiso 1 1 d R . . . .
O18 O 0.0801(2) 0.2823(7) 0.5174(2) 0.0314(12) Uani 1 1 d . U . . .
H18A H 0.081198 0.205166 0.545467 0.047 Uiso 1 1 d R . . . .
H18B H 0.065818 0.246146 0.483447 0.047 Uiso 1 1 d R . . . .
N2 N 0.6076(2) 0.5843(7) 0.3621(2) 0.0161(7) Uani 1 1 d . U . . .
C1 C 0.6279(3) 0.6844(8) 0.3169(3) 0.0146(7) Uani 1 1 d . U . . .
C5 C 0.8682(3) 0.6889(7) 0.1829(3) 0.0135(7) Uani 1 1 d . U . . .
O13 O 0.4203(3) 0.4593(7) 0.4835(2) 0.0306(12) Uani 1 1 d . U . . .
H13A H 0.422588 0.517339 0.515365 0.037 Uiso 1 1 d R . . . .
H13B H 0.452398 0.471019 0.461185 0.037 Uiso 1 1 d R . . . .
N9 N 0.8917(2) 0.5862(7) 0.1392(2) 0.0155(7) Uani 1 1 d . U . . .
O11 O 0.4221(3) 0.0757(7) 0.4835(2) 0.0320(12) Uani 1 1 d . U . . .
H11A H 0.431688 0.049611 0.520028 0.038 Uiso 1 1 d R . . . .
H11B H 0.453758 0.065281 0.460588 0.038 Uiso 1 1 d R . . . .
N4 N 0.6336(3) 0.8416(7) 0.2331(2) 0.0165(8) Uani 1 1 d . U . . .
O26 O 0.5992(3) 0.5407(8) 0.1222(3) 0.0407(14) Uani 1 1 d . U . . .
H26A H 0.602545 0.480545 0.153450 0.049 Uiso 1 1 d R . . . .
H26B H 0.562315 0.583395 0.119010 0.049 Uiso 1 1 d R . . . .
N7 N 0.8569(2) 0.8447(6) 0.2666(2) 0.0143(7) Uani 1 1 d . U . . .
N1 N 0.5498(3) 0.5272(7) 0.3589(2) 0.0188(7) Uani 1 1 d . U . . .
N18 N 0.5997(3) 0.5090(7) 0.7636(2) 0.0153(7) Uani 1 1 d . U . . .
H18 H 0.559966 0.533920 0.751521 0.018 Uiso 1 1 d R . . . .
N13 N 0.9046(2) 0.5073(6) 0.7337(2) 0.0144(7) Uani 1 1 d . U . . .
H13 H 0.945035 0.530742 0.743790 0.017 Uiso 1 1 d R . . . .
C7 C 0.8104(3) 0.4129(8) 0.7345(3) 0.0144(7) Uani 1 1 d . U . . .
N10 N 0.9506(3) 0.5370(7) 0.1454(2) 0.0185(7) Uani 1 1 d . U . . .
C9 C 0.6935(3) 0.4121(8) 0.7673(3) 0.0152(7) Uani 1 1 d . U . . .
C4 C 0.8037(3) 0.8412(7) 0.2307(3) 0.0133(7) Uani 1 1 d . U . . .
N16 N 0.6897(2) 0.5007(6) 0.8193(2) 0.0143(7) Uani 1 1 d . U . . .
C2 C 0.6894(3) 0.8395(8) 0.2655(3) 0.0148(7) Uani 1 1 d . U . . .
C3 C 0.7458(3) 0.9356(8) 0.2470(3) 0.0147(8) Uani 1 1 d . U . . .
H3A H 0.758054 1.010114 0.281188 0.018 Uiso 1 1 calc R . . . .
H3B H 0.732515 1.003286 0.211089 0.018 Uiso 1 1 calc R . . . .
N15 N 0.8114(2) 0.5047(6) 0.6828(2) 0.0138(7) Uani 1 1 d . U . . .
C10 C 0.6287(3) 0.5627(8) 0.8142(3) 0.0144(7) Uani 1 1 d . U . . .
C6 C 0.8730(3) 0.5642(7) 0.6850(3) 0.0135(7) Uani 1 1 d . U . . .
C8 C 0.7524(3) 0.3126(8) 0.7518(3) 0.0160(8) Uani 1 1 d . U . . .
H8A H 0.740739 0.238943 0.717181 0.019 Uiso 1 1 calc R . . . .
H8B H 0.764678 0.244204 0.787875 0.019 Uiso 1 1 calc R . . . .


_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
Ca1 Ca2 4.2548(19) . ?
Ca1 O22 2.362(5) . ?
Ca1 O14 2.603(5) . ?
Ca1 O17 2.389(5) . ?
Ca1 O16 2.553(5) . ?
Ca1 O19 2.493(5) . ?
Ca1 O21 2.472(5) . ?
Ca1 O20 2.433(6) . ?
Ca1 O18 2.459(6) . ?
Ca2 O14 2.567(5) . ?
Ca2 O12 2.476(5) . ?
Ca2 O16 2.614(4) . ?
Ca2 O9 2.377(5) . ?
Ca2 O15 2.396(5) . ?
Ca2 H15A 2.6743 . ?
Ca2 O10 2.459(5) . ?
Ca2 H10B 2.7566 . ?
Ca2 O13 2.440(6) . ?
Ca2 O11 2.466(6) . ?
O22 H22A 0.8399 . ?
O22 H22B 0.8402 . ?
O6 N11 1.229(6) . ?
O14 H14A 0.8398 . ?
O14 H14B 0.8402 . ?
O8 N20 1.228(7) . ?
N5 C1 1.314(8) . ?
N5 C2 1.368(8) . ?
N20 O7 1.266(7) . ?
N20 N19 1.315(7) . ?
N6 C5 1.319(8) . ?
N6 C4 1.366(7) . ?
O17 H17A 0.8400 . ?
O17 H17B 0.8401 . ?
N11 O5 1.270(6) . ?
N11 N12 1.324(7) . ?
O12 H12A 0.8403 . ?
O12 H12B 0.8402 . ?
O1 N1 1.289(7) . ?
O16 H16A 0.8401 . ?
O16 H16B 0.8399 . ?
O23 H23A 0.8398 . ?
O23 H23B 0.8399 . ?
N14 N13 1.370(7) . ?
N14 C7 1.331(8) . ?
N3 H3 0.8802 . ?
N3 C1 1.383(8) . ?
N3 N4 1.363(7) . ?
N8 H8 0.8799 . ?
N8 C5 1.381(7) . ?
N8 N7 1.370(7) . ?
O3 N10 1.291(7) . ?
O4 N10 1.281(7) . ?
O19 H19A 0.8398 . ?
O19 H19B 0.8399 . ?
N17 N18 1.365(7) . ?
N17 C9 1.335(8) . ?
O21 H21A 0.8400 . ?
O21 H21B 0.8402 . ?
O9 H9A 0.8400 . ?
O9 H9B 0.8401 . ?
O2 N1 1.287(7) . ?
O15 H15A 0.8398 . ?
O15 H15B 0.8402 . ?
O25 H25A 0.8399 . ?
O25 H25B 0.8402 . ?
N19 C10 1.412(8) . ?
N12 C6 1.412(7) . ?
O24 H24A 0.8398 . ?
O24 H24B 0.8401 . ?
O10 H10A 0.8403 . ?
O10 H10B 0.8402 . ?
O20 H20A 0.8721 . ?
O20 H20B 0.8398 . ?
O18 H18A 0.8790 . ?
O18 H18B 0.8401 . ?
N2 C1 1.359(8) . ?
N2 N1 1.286(7) . ?
C5 N9 1.372(8) . ?
O13 H13A 0.8404 . ?
O13 H13B 0.8399 . ?
N9 N10 1.287(7) . ?
O11 H11A 0.8402 . ?
O11 H11B 0.8394 . ?
N4 C2 1.332(8) . ?
O26 H26A 0.8403 . ?
O26 H26B 0.8404 . ?
N7 C4 1.328(8) . ?
N18 H18 0.8798 . ?
N18 C10 1.312(8) . ?
N13 H13 0.8798 . ?
N13 C6 1.311(8) . ?
C7 N15 1.355(8) . ?
C7 C8 1.515(8) . ?
C9 N16 1.350(8) . ?
C9 C8 1.515(8) . ?
C4 C3 1.480(8) . ?
N16 C10 1.362(8) . ?
C2 C3 1.476(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N15 C6 1.364(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?

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
O22 Ca1 Ca2 109.59(12) . . ?
O22 Ca1 O14 75.60(16) . . ?
O22 Ca1 O17 97.11(17) . . ?
O22 Ca1 O16 143.87(16) . . ?
O22 Ca1 O19 74.75(16) . . ?
O22 Ca1 O21 82.60(16) . . ?
O22 Ca1 O20 80.84(18) . . ?
O22 Ca1 O18 144.26(17) . . ?
O14 Ca1 Ca2 34.34(10) . . ?
O17 Ca1 Ca2 74.18(12) . . ?
O17 Ca1 O14 73.34(15) . . ?
O17 Ca1 O16 81.37(16) . . ?
O17 Ca1 O19 70.94(16) . . ?
O17 Ca1 O21 148.06(16) . . ?
O17 Ca1 O20 143.13(18) . . ?
O17 Ca1 O18 81.18(18) . . ?
O16 Ca1 Ca2 35.04(10) . . ?
O16 Ca1 O14 69.38(14) . . ?
O19 Ca1 Ca2 145.12(13) . . ?
O19 Ca1 O14 129.52(16) . . ?
O19 Ca1 O16 136.02(17) . . ?
O21 Ca1 Ca2 75.88(12) . . ?
O21 Ca1 O14 75.71(15) . . ?
O21 Ca1 O16 80.56(15) . . ?
O21 Ca1 O19 137.94(17) . . ?
O20 Ca1 Ca2 141.39(13) . . ?
O20 Ca1 O14 139.27(18) . . ?
O20 Ca1 O16 121.26(17) . . ?
O20 Ca1 O19 73.07(17) . . ?
O20 Ca1 O21 68.61(17) . . ?
O20 Ca1 O18 79.8(2) . . ?
O18 Ca1 Ca2 104.27(13) . . ?
O18 Ca1 O14 135.78(17) . . ?
O18 Ca1 O16 71.54(16) . . ?
O18 Ca1 O19 70.98(17) . . ?
O18 Ca1 O21 117.17(18) . . ?
Ca1 Ca2 H15A 90.7 . . ?
Ca1 Ca2 H10B 66.4 . . ?
O14 Ca2 Ca1 34.89(10) . . ?
O14 Ca2 O16 68.98(14) . . ?
O14 Ca2 H15A 90.6 . . ?
O14 Ca2 H10B 81.3 . . ?
O12 Ca2 Ca1 144.83(12) . . ?
O12 Ca2 O14 134.58(16) . . ?
O12 Ca2 O16 129.80(15) . . ?
O12 Ca2 H15A 54.3 . . ?
O12 Ca2 H10B 143.6 . . ?
O16 Ca2 Ca1 34.10(10) . . ?
O16 Ca2 H15A 90.0 . . ?
O16 Ca2 H10B 60.2 . . ?
O9 Ca2 Ca1 109.01(12) . . ?
O9 Ca2 O14 143.35(16) . . ?
O9 Ca2 O12 76.16(16) . . ?
O9 Ca2 O16 75.33(15) . . ?
O9 Ca2 O15 97.61(17) . . ?
O9 Ca2 H15A 97.6 . . ?
O9 Ca2 O10 82.83(16) . . ?
O9 Ca2 H10B 73.9 . . ?
O9 Ca2 O13 144.56(17) . . ?
O9 Ca2 O11 79.70(18) . . ?
O15 Ca2 Ca1 73.62(11) . . ?
O15 Ca2 O14 79.83(15) . . ?
O15 Ca2 O12 71.21(16) . . ?
O15 Ca2 O16 72.71(15) . . ?
O15 Ca2 H15A 18.0 . . ?
O15 Ca2 O10 148.00(16) . . ?
O15 Ca2 H10B 132.9 . . ?
O15 Ca2 O13 81.81(18) . . ?
O15 Ca2 O11 143.14(17) . . ?
H15A Ca2 H10B 150.1 . . ?
O10 Ca2 Ca1 76.02(12) . . ?
O10 Ca2 O14 81.12(15) . . ?
O10 Ca2 O12 138.41(17) . . ?
O10 Ca2 O16 76.55(15) . . ?
O10 Ca2 H15A 166.0 . . ?
O10 Ca2 H10B 17.4 . . ?
O10 Ca2 O11 68.65(17) . . ?
O13 Ca2 Ca1 104.80(13) . . ?
O13 Ca2 O14 71.76(16) . . ?
O13 Ca2 O12 70.12(16) . . ?
O13 Ca2 O16 136.08(17) . . ?
O13 Ca2 H15A 71.4 . . ?
O13 Ca2 O10 115.95(18) . . ?
O13 Ca2 H10B 131.2 . . ?
O13 Ca2 O11 80.12(19) . . ?
O11 Ca2 Ca1 142.30(13) . . ?
O11 Ca2 O14 123.50(17) . . ?
O11 Ca2 O12 72.50(17) . . ?
O11 Ca2 O16 139.17(17) . . ?
O11 Ca2 H15A 125.3 . . ?
O11 Ca2 H10B 82.2 . . ?
Ca1 O22 H22A 130.2 . . ?
Ca1 O22 H22B 125.9 . . ?
H22A O22 H22B 104.0 . . ?
Ca1 O14 H14A 106.9 . . ?
Ca1 O14 H14B 122.4 . . ?
Ca2 O14 Ca1 110.77(17) . . ?
Ca2 O14 H14A 116.6 . . ?
Ca2 O14 H14B 111.2 . . ?
H14A O14 H14B 87.3 . . ?
C1 N5 C2 105.9(5) . . ?
O8 N20 O7 120.4(5) . . ?
O8 N20 N19 124.9(5) . . ?
O7 N20 N19 114.6(5) . . ?
C5 N6 C4 104.7(5) . . ?
Ca1 O17 H17A 119.9 . . ?
Ca1 O17 H17B 130.0 . . ?
H17A O17 H17B 94.5 . . ?
O6 N11 O5 121.3(5) . . ?
O6 N11 N12 124.4(5) . . ?
O5 N11 N12 114.3(5) . . ?
Ca2 O12 H12A 121.4 . . ?
Ca2 O12 H12B 122.5 . . ?
H12A O12 H12B 114.7 . . ?
Ca1 O16 Ca2 110.86(17) . . ?
Ca1 O16 H16A 107.8 . . ?
Ca1 O16 H16B 100.4 . . ?
Ca2 O16 H16A 102.0 . . ?
Ca2 O16 H16B 124.8 . . ?
H16A O16 H16B 110.3 . . ?
H23A O23 H23B 107.2 . . ?
C7 N14 N13 101.9(5) . . ?
C1 N3 H3 125.4 . . ?
N4 N3 H3 125.5 . . ?
N4 N3 C1 109.1(5) . . ?
C5 N8 H8 125.3 . . ?
N7 N8 H8 125.5 . . ?
N7 N8 C5 109.2(5) . . ?
Ca1 O19 H19A 114.9 . . ?
Ca1 O19 H19B 122.2 . . ?
H19A O19 H19B 123.0 . . ?
C9 N17 N18 101.9(5) . . ?
Ca1 O21 H21A 128.3 . . ?
Ca1 O21 H21B 104.1 . . ?
H21A O21 H21B 123.8 . . ?
Ca2 O9 H9A 119.8 . . ?
Ca2 O9 H9B 129.8 . . ?
H9A O9 H9B 110.3 . . ?
Ca2 O15 H15A 100.1 . . ?
Ca2 O15 H15B 130.1 . . ?
H15A O15 H15B 119.8 . . ?
H25A O25 H25B 109.6 . . ?
N20 N19 C10 114.4(5) . . ?
N11 N12 C6 113.8(5) . . ?
H24A O24 H24B 119.4 . . ?
Ca2 O10 H10A 145.5 . . ?
Ca2 O10 H10B 101.8 . . ?
H10A O10 H10B 112.2 . . ?
Ca1 O20 H20A 109.7 . . ?
Ca1 O20 H20B 134.9 . . ?
H20A O20 H20B 109.4 . . ?
Ca1 O18 H18A 110.0 . . ?
Ca1 O18 H18B 129.5 . . ?
H18A O18 H18B 110.7 . . ?
N1 N2 C1 119.4(5) . . ?
N5 C1 N3 108.4(5) . . ?
N5 C1 N2 122.3(6) . . ?
N2 C1 N3 129.3(6) . . ?
N6 C5 N8 108.9(5) . . ?
N6 C5 N9 122.2(5) . . ?
N9 C5 N8 128.9(5) . . ?
Ca2 O13 H13A 123.8 . . ?
Ca2 O13 H13B 123.5 . . ?
H13A O13 H13B 112.7 . . ?
N10 N9 C5 118.5(5) . . ?
Ca2 O11 H11A 120.4 . . ?
Ca2 O11 H11B 122.7 . . ?
H11A O11 H11B 111.5 . . ?
C2 N4 N3 104.1(5) . . ?
H26A O26 H26B 111.5 . . ?
C4 N7 N8 103.2(5) . . ?
O2 N1 O1 117.5(5) . . ?
N2 N1 O1 119.9(5) . . ?
N2 N1 O2 122.6(5) . . ?
N17 N18 H18 124.3 . . ?
C10 N18 N17 111.0(5) . . ?
C10 N18 H18 124.7 . . ?
N14 N13 H13 124.4 . . ?
C6 N13 N14 110.9(5) . . ?
C6 N13 H13 124.7 . . ?
N14 C7 N15 115.1(5) . . ?
N14 C7 C8 121.9(5) . . ?
N15 C7 C8 122.9(5) . . ?
O4 N10 O3 116.9(5) . . ?
O4 N10 N9 123.4(5) . . ?
N9 N10 O3 119.6(5) . . ?
N17 C9 N16 114.9(5) . . ?
N17 C9 C8 121.9(5) . . ?
N16 C9 C8 123.1(5) . . ?
N6 C4 C3 125.3(5) . . ?
N7 C4 N6 114.0(5) . . ?
N7 C4 C3 120.7(5) . . ?
C9 N16 C10 102.3(5) . . ?
N5 C2 C3 125.5(5) . . ?
N4 C2 N5 112.5(5) . . ?
N4 C2 C3 121.9(5) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C2 C3 C4 115.9(5) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C7 N15 C6 102.0(5) . . ?
N18 C10 N19 131.5(6) . . ?
N18 C10 N16 109.9(5) . . ?
N16 C10 N19 118.6(5) . . ?
N13 C6 N12 132.4(5) . . ?
N13 C6 N15 110.0(5) . . ?
N15 C6 N12 117.6(5) . . ?
C7 C8 H8A 108.7 . . ?
C7 C8 H8B 108.7 . . ?
C9 C8 C7 114.2(5) . . ?
C9 C8 H8A 108.7 . . ?
C9 C8 H8B 108.7 . . ?
H8A C8 H8B 107.6 . . ?

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
O6 N11 N12 C6 -5.2(8) . . . . ?
O8 N20 N19 C10 -3.0(9) . . . . ?
N5 C2 C3 C4 64.5(8) . . . . ?
N20 N19 C10 N18 2.8(10) . . . . ?
N20 N19 C10 N16 -179.0(5) . . . . ?
N6 C5 N9 N10 179.1(6) . . . . ?
N6 C4 C3 C2 69.6(8) . . . . ?
N11 N12 C6 N13 -3.9(9) . . . . ?
N11 N12 C6 N15 177.5(5) . . . . ?
O7 N20 N19 C10 179.5(5) . . . . ?
O5 N11 N12 C6 176.6(5) . . . . ?
N14 N13 C6 N12 -179.6(6) . . . . ?
N14 N13 C6 N15 -0.8(7) . . . . ?
N14 C7 N15 C6 -1.3(7) . . . . ?
N14 C7 C8 C9 118.3(6) . . . . ?
N3 N4 C2 N5 0.1(7) . . . . ?
N3 N4 C2 C3 -178.7(5) . . . . ?
N8 C5 N9 N10 -2.5(10) . . . . ?
N8 N7 C4 N6 0.1(7) . . . . ?
N8 N7 C4 C3 -179.3(5) . . . . ?
N17 N18 C10 N19 177.2(6) . . . . ?
N17 N18 C10 N16 -1.2(7) . . . . ?
N17 C9 N16 C10 -1.7(7) . . . . ?
N17 C9 C8 C7 112.4(7) . . . . ?
C1 N5 C2 N4 -0.8(7) . . . . ?
C1 N5 C2 C3 178.0(6) . . . . ?
C1 N3 N4 C2 0.6(6) . . . . ?
C1 N2 N1 O1 177.7(5) . . . . ?
C1 N2 N1 O2 -3.8(9) . . . . ?
C5 N6 C4 N7 -0.7(7) . . . . ?
C5 N6 C4 C3 178.7(6) . . . . ?
C5 N8 N7 C4 0.5(6) . . . . ?
C5 N9 N10 O3 -179.2(5) . . . . ?
C5 N9 N10 O4 -1.2(9) . . . . ?
N4 N3 C1 N5 -1.1(7) . . . . ?
N4 N3 C1 N2 179.0(6) . . . . ?
N4 C2 C3 C4 -116.8(7) . . . . ?
N7 N8 C5 N6 -0.9(7) . . . . ?
N7 N8 C5 N9 -179.5(6) . . . . ?
N7 C4 C3 C2 -111.0(7) . . . . ?
N1 N2 C1 N5 -178.1(6) . . . . ?
N1 N2 C1 N3 1.8(10) . . . . ?
N18 N17 C9 N16 1.0(7) . . . . ?
N18 N17 C9 C8 177.4(5) . . . . ?
N13 N14 C7 N15 0.8(7) . . . . ?
N13 N14 C7 C8 176.6(5) . . . . ?
C7 N14 N13 C6 0.0(6) . . . . ?
C7 N15 C6 N12 -179.8(5) . . . . ?
C7 N15 C6 N13 1.3(6) . . . . ?
C9 N17 N18 C10 0.1(7) . . . . ?
C9 N16 C10 N19 -177.0(5) . . . . ?
C9 N16 C10 N18 1.7(7) . . . . ?
C4 N6 C5 N8 1.0(6) . . . . ?
C4 N6 C5 N9 179.6(6) . . . . ?
N16 C9 C8 C7 -71.5(7) . . . . ?
C2 N5 C1 N3 1.1(7) . . . . ?
C2 N5 C1 N2 -179.0(6) . . . . ?
N15 C7 C8 C9 -66.3(8) . . . . ?
C8 C7 N15 C6 -177.1(5) . . . . ?
C8 C9 N16 C10 -178.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
