# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_mo_xjr20161214cdaicd_0m-auto_sq
_database_code_depnum_ccdc_archive 'CCDC 1845900'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2017-04-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C256 H128 Cd8 N16 O64)'
_chemical_formula_sum            'C32 H16 Cd N2 O10'
_chemical_formula_weight         700.87
_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'
Cd Cd -0.8075 1.2024 '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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'-x+1/4, -y+1/4, z'
'x, y+1/2, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'-x+1/4, -y+3/4, z+1/2'
'x+1/2, y, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x+3/4, -y+3/4, z'
'-x, -y, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'x-1/4, y-1/4, -z'
'-x, -y+1/2, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'x-1/4, y+1/4, -z+1/2'
'-x+1/2, -y, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, -y+1/2, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
'x+1/4, y+1/4, -z'

_cell_length_a                   12.850(4)
_cell_length_b                   18.906(6)
_cell_length_c                   61.98(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     15058(9)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       80
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            32514
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.348
_diffrn_reflns_theta_min         2.155
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                3328
_reflns_number_total             4258
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         4258
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0313
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0418P)²+15.9599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0752
_refine_ls_wR_factor_ref         0.0797
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C6(H6), C15(H15), C14(H14), C12(H12), C11(H11), C4(H4), C3(H3)
;
_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
Cd1 Cd 0.3750 0.8750 0.65445(2) 0.03739(9) Uani 1 2 d S T P . .
O1 O 0.46360(13) 0.58625(10) 0.41964(3) 0.0533(4) Uani 1 1 d . . . . .
O2 O 0.53770(13) 0.68094(9) 0.43371(3) 0.0507(4) Uani 1 1 d . . . . .
O3 O 0.28475(13) 0.81659(9) 0.62908(2) 0.0464(4) Uani 1 1 d . . . . .
O4 O 0.43241(13) 0.75928(10) 0.62494(3) 0.0550(4) Uani 1 1 d . . . . .
N1 N 0.22474(13) 0.65033(9) 0.52400(2) 0.0306(4) Uani 1 1 d . . . . .
C16 C 0.46935(19) 0.63453(13) 0.43388(3) 0.0426(6) Uani 1 1 d . . . . .
C1 C 0.34257(17) 0.77420(11) 0.61902(3) 0.0364(5) Uani 1 1 d . . . . .
C2 C 0.29932(16) 0.74078(11) 0.59893(3) 0.0319(4) Uani 1 1 d . . . . .
C7 C 0.36480(16) 0.71177(13) 0.58349(4) 0.0437(5) Uani 1 1 d . . . . .
H7 H 0.4365 0.7132 0.5855 0.052 Uiso 1 1 calc R . . . .
C6 C 0.32459(16) 0.68071(13) 0.56505(3) 0.0414(5) Uani 1 1 d . . . . .
H6 H 0.3693 0.6623 0.5547 0.050 Uiso 1 1 calc R . . . .
C5 C 0.21810(15) 0.67692(10) 0.56201(3) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.17295(15) 0.64305(10) 0.54257(3) 0.0271(4) Uani 1 1 d . . . . .
C9 C 0.17830(15) 0.63313(10) 0.50533(3) 0.0279(4) Uani 1 1 d . . . . .
C10 C 0.24891(16) 0.63316(11) 0.48629(3) 0.0316(4) Uani 1 1 d . . . . .
C15 C 0.33308(18) 0.67922(12) 0.48606(3) 0.0388(5) Uani 1 1 d . . . . .
H15 H 0.3431 0.7100 0.4976 0.047 Uiso 1 1 calc R . . . .
C14 C 0.40221(18) 0.68003(12) 0.46899(4) 0.0433(5) Uani 1 1 d . . . . .
H14 H 0.4574 0.7119 0.4690 0.052 Uiso 1 1 calc R . . . .
C13 C 0.39006(17) 0.63394(12) 0.45186(3) 0.0388(5) Uani 1 1 d . . . . .
C12 C 0.3073(2) 0.58733(13) 0.45209(3) 0.0474(6) Uani 1 1 d . . . . .
H12 H 0.2988 0.5558 0.4407 0.057 Uiso 1 1 calc R . . . .
C11 C 0.23681(19) 0.58674(13) 0.46903(4) 0.0450(6) Uani 1 1 d . . . . .
H11 H 0.1812 0.5552 0.4689 0.054 Uiso 1 1 calc R . . . .
C4 C 0.15277(15) 0.70759(10) 0.57725(3) 0.0312(4) Uani 1 1 d . . . . .
H4 H 0.0811 0.7064 0.5752 0.037 Uiso 1 1 calc R . . . .
C3 C 0.19277(16) 0.73966(11) 0.59536(3) 0.0329(4) Uani 1 1 d . . . . .
H3 H 0.1481 0.7607 0.6053 0.039 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
Cd1 O1 2.3926(18) 22_655 ?
Cd1 O1 2.3926(18) 23_565 ?
Cd1 O2 2.3802(17) 22_655 ?
Cd1 O2 2.3802(17) 23_565 ?
Cd1 O3 2.2442(15) 16_565 ?
Cd1 O3 2.2442(15) . ?
Cd1 C16 2.713(2) 23_565 ?
Cd1 C16 2.713(2) 22_655 ?
O1 Cd1 2.3926(18) 18_655 ?
O1 C16 1.272(3) . ?
O2 Cd1 2.3803(17) 18_655 ?
O2 C16 1.242(3) . ?
O3 C1 1.258(3) . ?
O4 C1 1.244(3) . ?
N1 C8 1.337(2) . ?
N1 C9 1.342(2) . ?
C16 Cd1 2.713(2) 18_655 ?
C16 C13 1.510(3) . ?
C1 C2 1.503(3) . ?
C2 C7 1.388(3) . ?
C2 C3 1.387(3) . ?
C7 H7 0.9300 . ?
C7 C6 1.385(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.383(3) . ?
C5 C8 1.483(3) . ?
C5 C4 1.391(3) . ?
C8 C8 1.409(4) 4_565 ?
C9 C9 1.404(4) 4_565 ?
C9 C10 1.489(3) . ?
C10 C15 1.389(3) . ?
C10 C11 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C14 1.382(3) . ?
C14 H14 0.9300 . ?
C14 C13 1.383(3) . ?
C13 C12 1.381(3) . ?
C12 H12 0.9300 . ?
C12 C11 1.387(3) . ?
C11 H11 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.375(3) . ?
C3 H3 0.9300 . ?

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
O1 Cd1 O1 133.66(8) 22_655 23_565 ?
O1 Cd1 C16 27.96(7) 23_565 23_565 ?
O1 Cd1 C16 27.96(7) 22_655 22_655 ?
O1 Cd1 C16 110.74(7) 23_565 22_655 ?
O1 Cd1 C16 110.74(7) 22_655 23_565 ?
O2 Cd1 O1 88.44(6) 23_565 22_655 ?
O2 Cd1 O1 55.09(6) 22_655 22_655 ?
O2 Cd1 O1 55.09(6) 23_565 23_565 ?
O2 Cd1 O1 88.44(6) 22_655 23_565 ?
O2 Cd1 O2 80.75(8) 22_655 23_565 ?
O2 Cd1 C16 27.22(6) 23_565 23_565 ?
O2 Cd1 C16 82.23(7) 23_565 22_655 ?
O2 Cd1 C16 82.23(7) 22_655 23_565 ?
O2 Cd1 C16 27.22(6) 22_655 22_655 ?
O3 Cd1 O1 124.95(6) . 22_655 ?
O3 Cd1 O1 88.76(6) 16_565 22_655 ?
O3 Cd1 O1 124.95(6) 16_565 23_565 ?
O3 Cd1 O1 88.76(6) . 23_565 ?
O3 Cd1 O2 174.85(6) . 22_655 ?
O3 Cd1 O2 174.85(6) 16_565 23_565 ?
O3 Cd1 O2 94.10(7) 16_565 22_655 ?
O3 Cd1 O2 94.10(7) . 23_565 ?
O3 Cd1 O3 91.05(9) . 16_565 ?
O3 Cd1 C16 93.29(7) 16_565 22_655 ?
O3 Cd1 C16 152.22(7) . 22_655 ?
O3 Cd1 C16 152.22(7) 16_565 23_565 ?
O3 Cd1 C16 93.29(7) . 23_565 ?
C16 Cd1 C16 95.49(10) 22_655 23_565 ?
C16 O1 Cd1 90.17(15) . 18_655 ?
C16 O2 Cd1 91.48(13) . 18_655 ?
C1 O3 Cd1 110.83(14) . . ?
C8 N1 C9 119.74(17) . . ?
O1 C16 Cd1 61.87(12) . 18_655 ?
O1 C16 C13 117.9(2) . . ?
O2 C16 Cd1 61.29(11) . 18_655 ?
O2 C16 O1 122.8(2) . . ?
O2 C16 C13 119.3(2) . . ?
C13 C16 Cd1 173.30(15) . 18_655 ?
O3 C1 C2 117.40(19) . . ?
O4 C1 O3 123.10(19) . . ?
O4 C1 C2 119.5(2) . . ?
C7 C2 C1 120.90(19) . . ?
C3 C2 C1 120.25(18) . . ?
C3 C2 C7 118.84(18) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.71(19) . . ?
C6 C7 H7 119.6 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.22(19) . . ?
C5 C6 H6 119.9 . . ?
C6 C5 C8 121.34(17) . . ?
C6 C5 C4 118.90(18) . . ?
C4 C5 C8 119.73(17) . . ?
N1 C8 C5 117.42(17) . . ?
N1 C8 C8 119.04(11) . 4_565 ?
C8 C8 C5 123.47(11) 4_565 . ?
N1 C9 C9 119.15(11) . 4_565 ?
N1 C9 C10 114.35(17) . . ?
C9 C9 C10 126.50(11) 4_565 . ?
C15 C10 C9 118.87(17) . . ?
C15 C10 C11 118.33(19) . . ?
C11 C10 C9 122.73(19) . . ?
C10 C15 H15 119.5 . . ?
C14 C15 C10 121.0(2) . . ?
C14 C15 H15 119.5 . . ?
C15 C14 H14 119.7 . . ?
C15 C14 C13 120.6(2) . . ?
C13 C14 H14 119.7 . . ?
C14 C13 C16 119.1(2) . . ?
C12 C13 C16 122.1(2) . . ?
C12 C13 C14 118.77(19) . . ?
C13 C12 H12 119.5 . . ?
C13 C12 C11 121.1(2) . . ?
C11 C12 H12 119.5 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C5 C4 H4 119.6 . . ?
C3 C4 C5 120.84(18) . . ?
C3 C4 H4 119.6 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.39(18) . . ?
C4 C3 H3 119.8 . . ?

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
Cd1 O1 C16 O2 6.6(2) 18_655 . . . ?
Cd1 O1 C16 C13 -172.42(17) 18_655 . . . ?
Cd1 O2 C16 O1 -6.6(2) 18_655 . . . ?
Cd1 O2 C16 C13 172.37(17) 18_655 . . . ?
Cd1 O3 C1 O4 10.8(3) . . . . ?
Cd1 O3 C1 C2 -169.10(14) . . . . ?
O1 C16 C13 C14 171.8(2) . . . . ?
O1 C16 C13 C12 -6.2(3) . . . . ?
O2 C16 C13 C14 -7.2(3) . . . . ?
O2 C16 C13 C12 174.8(2) . . . . ?
O3 C1 C2 C7 159.9(2) . . . . ?
O3 C1 C2 C3 -18.9(3) . . . . ?
O4 C1 C2 C7 -20.0(3) . . . . ?
O4 C1 C2 C3 161.2(2) . . . . ?
N1 C9 C10 C15 -30.3(3) . . . . ?
N1 C9 C10 C11 146.9(2) . . . . ?
C16 C13 C12 C11 178.5(2) . . . . ?
C1 C2 C7 C6 179.7(2) . . . . ?
C1 C2 C3 C4 -178.41(19) . . . . ?
C2 C7 C6 C5 -1.4(4) . . . . ?
C7 C2 C3 C4 2.8(3) . . . . ?
C7 C6 C5 C8 -179.1(2) . . . . ?
C7 C6 C5 C4 2.9(3) . . . . ?
C6 C5 C8 N1 -35.1(3) . . . . ?
C6 C5 C8 C8 147.9(2) . . . 4_565 ?
C6 C5 C4 C3 -1.6(3) . . . . ?
C5 C4 C3 C2 -1.2(3) . . . . ?
C8 N1 C9 C9 8.5(3) . . . 4_565 ?
C8 N1 C9 C10 -171.17(17) . . . . ?
C8 C5 C4 C3 -179.65(18) . . . . ?
C9 N1 C8 C5 -166.99(17) . . . . ?
C9 N1 C8 C8 10.1(3) . . . 4_565 ?
C9 C9 C10 C15 150.1(2) 4_565 . . . ?
C9 C9 C10 C11 -32.8(4) 4_565 . . . ?
C9 C10 C15 C14 178.4(2) . . . . ?
C9 C10 C11 C12 -177.5(2) . . . . ?
C10 C15 C14 C13 -1.2(4) . . . . ?
C15 C10 C11 C12 -0.3(3) . . . . ?
C15 C14 C13 C16 -177.8(2) . . . . ?
C15 C14 C13 C12 0.3(3) . . . . ?
C14 C13 C12 C11 0.5(4) . . . . ?
C13 C12 C11 C10 -0.5(4) . . . . ?
C11 C10 C15 C14 1.2(3) . . . . ?
C4 C5 C8 N1 142.85(19) . . . . ?
C4 C5 C8 C8 -34.1(3) . . . 4_565 ?
C3 C2 C7 C6 -1.5(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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 
# 
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# Please retain this information to preserve the provenance of 
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data_mo_xjr201674_0m_sq_sq
_database_code_depnum_ccdc_archive 'CCDC 1845903'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2018-07-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H16 N2 O8 Pb2'
_chemical_formula_sum            'C32 H16 N2 O8 Pb2'
_chemical_formula_weight         970.85
_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'
Pb Pb -3.3944 10.1111 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9328(7)
_cell_length_b                   11.8804(9)
_cell_length_c                   14.8808(10)
_cell_angle_alpha                84.722(3)
_cell_angle_beta                 72.677(3)
_cell_angle_gamma                87.758(3)
_cell_volume                     1669.1(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9981
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.237
_shelx_estimated_absorpt_T_min   0.204
_exptl_absorpt_coefficient_mu    10.122
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             900
_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  0.0996
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            51405
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.406
_diffrn_reflns_theta_max         24.406
_diffrn_reflns_theta_min         2.204
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                4384
_reflns_number_total             5478
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.409
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.159
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0282
_refine_ls_restrained_S_all      1.074
_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)+(0.0224P)²+6.2129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0675
_refine_ls_wR_factor_ref         0.0729
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid body (RIGU) restrains
 C28, C31
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C12(H12), C15(H15), C16(H16), C19(H19),
 C20(H20), C22(H22), C11(H11), C28(H28), C29(H29), C30(H30), C31(H31), C23(H23)
;
_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
O1 O 0.0440(6) 0.1858(4) 0.0541(4) 0.0380(13) Uani 1 1 d . . . . .
Pb1 Pb -0.12912(3) 0.12388(2) -0.01667(2) 0.02422(9) Uani 1 1 d . . . . .
N1 N 0.2072(6) 0.3399(4) 0.4746(4) 0.0278(14) Uani 1 1 d . . . . .
C1 C 0.1047(7) 0.1394(5) 0.1100(5) 0.0250(15) Uani 1 1 d . . . . .
Pb2 Pb 0.56305(3) 0.94764(2) 0.86620(2) 0.02646(9) Uani 1 1 d . . . . .
O2 O 0.1563(6) 0.0403(4) 0.1091(4) 0.0356(12) Uani 1 1 d . . . . .
N2 N 0.3036(7) 0.5568(4) 0.4439(4) 0.0302(14) Uani 1 1 d . . . . .
C2 C 0.1247(7) 0.2080(5) 0.1853(5) 0.0256(15) Uani 1 1 d . . . . .
O3 O 0.4505(8) 0.8549(5) 0.7778(4) 0.0617(18) Uani 1 1 d . . . . .
C3 C 0.1253(8) 0.3251(6) 0.1747(5) 0.0306(17) Uani 1 1 d . . . . .
H3 H 0.105106 0.362532 0.122371 0.037 Uiso 1 1 calc R . . . .
C21 C 0.3352(8) 0.7073(6) 0.7368(5) 0.0325(17) Uani 1 1 d . . . . .
C4 C 0.1550(8) 0.3870(6) 0.2396(5) 0.0320(17) Uani 1 1 d . . . . .
H4 H 0.155106 0.465526 0.230593 0.038 Uiso 1 1 calc R . . . .
O7 O -0.1259(5) -0.0168(4) 0.0983(3) 0.0330(12) Uani 1 1 d . . . . .
C5 C 0.1851(7) 0.3337(5) 0.3193(4) 0.0223(14) Uani 1 1 d . . . . .
O6 O 0.5710(6) 0.7556(4) -0.0460(4) 0.0392(13) Uani 1 1 d . . . . .
C6 C 0.1765(8) 0.2158(6) 0.3339(5) 0.0337(18) Uani 1 1 d . . . . .
H6 H 0.190148 0.178820 0.388433 0.040 Uiso 1 1 calc R . . . .
O5 O 0.4159(5) 0.8844(3) 0.0203(3) 0.0247(10) Uani 1 1 d . . . . .
C7 C 0.1474(8) 0.1536(6) 0.2672(5) 0.0333(18) Uani 1 1 d . . . . .
H7 H 0.143060 0.075204 0.277127 0.040 Uiso 1 1 calc R . . . .
O4 O 0.2776(7) 0.7681(5) 0.8927(4) 0.0541(16) Uani 1 1 d . . . . .
C18 C 0.2946(8) 0.5723(5) 0.6042(5) 0.0271(16) Uani 1 1 d . . . . .
C12 C 0.4745(8) 0.6002(6) 0.1173(5) 0.0326(17) Uani 1 1 d . . . . .
H12 H 0.540995 0.573083 0.065193 0.039 Uiso 1 1 calc R . . . .
C13 C 0.4207(7) 0.7084(5) 0.1104(5) 0.0244(15) Uani 1 1 d . . . . .
C14 C 0.4747(7) 0.7853(5) 0.0214(5) 0.0245(16) Uani 1 1 d . . . . .
C15 C 0.3212(7) 0.7475(5) 0.1878(5) 0.0263(15) Uani 1 1 d . . . . .
H15 H 0.282920 0.819716 0.182866 0.032 Uiso 1 1 calc R . . . .
C16 C 0.2776(8) 0.6821(5) 0.2717(5) 0.0265(15) Uani 1 1 d . . . . .
H16 H 0.212444 0.710610 0.323698 0.032 Uiso 1 1 calc R . . . .
C8 C 0.2258(8) 0.3959(5) 0.3899(5) 0.0257(15) Uani 1 1 d . . . . .
O8 O -0.3464(5) -0.0651(4) 0.1096(4) 0.0356(12) Uani 1 1 d . . . . .
C17 C 0.2779(7) 0.5030(5) 0.5301(4) 0.0254(16) Uani 1 1 d . . . . .
C19 C 0.4016(9) 0.6525(6) 0.5782(5) 0.0380(19) Uani 1 1 d . . . . .
H19 H 0.459785 0.660709 0.516262 0.046 Uiso 1 1 calc R . . . .
C10 C 0.3318(7) 0.5718(5) 0.2789(4) 0.0247(15) Uani 1 1 d . . . . .
C20 C 0.4212(9) 0.7199(6) 0.6446(5) 0.0398(19) Uani 1 1 d . . . . .
H20 H 0.492176 0.773490 0.627063 0.048 Uiso 1 1 calc R . . . .
C9 C 0.2859(8) 0.5038(5) 0.3731(5) 0.0283(16) Uani 1 1 d . . . . .
C22 C 0.2273(9) 0.6289(6) 0.7635(6) 0.0396(19) Uani 1 1 d . . . . .
H22 H 0.168698 0.621269 0.825386 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4313(8) 0.5320(6) 0.1998(5) 0.0325(17) Uani 1 1 d . . . . .
H11 H 0.468111 0.459117 0.203229 0.039 Uiso 1 1 calc R . . . .
C25 C 0.2335(8) 0.3123(5) 0.6294(5) 0.0286(16) Uani 1 1 d . . . . .
C26 C -0.2396(7) -0.0755(5) 0.1363(5) 0.0252(15) Uani 1 1 d . . . . .
C27 C -0.2352(7) -0.1584(5) 0.2172(5) 0.0245(15) Uani 1 1 d . . . . .
C28 C -0.1281(8) -0.1555(6) 0.2612(5) 0.0326(17) Uani 1 1 d . U . . .
H28 H -0.056385 -0.102829 0.238492 0.039 Uiso 1 1 calc R . . . .
C29 C -0.1293(8) -0.2303(6) 0.3374(5) 0.0319(17) Uani 1 1 d . . . . .
H29 H -0.059966 -0.226267 0.367375 0.038 Uiso 1 1 calc R . . . .
C30 C -0.3392(8) -0.3145(6) 0.3268(5) 0.0311(17) Uani 1 1 d . . . . .
H30 H -0.409464 -0.368444 0.348072 0.037 Uiso 1 1 calc R . . . .
C31 C -0.3401(8) -0.2370(6) 0.2519(5) 0.0319(17) Uani 1 1 d . U . . .
H31 H -0.412820 -0.237942 0.224549 0.038 Uiso 1 1 calc R . . . .
C32 C 0.2378(8) 0.3889(5) 0.5438(5) 0.0270(16) Uani 1 1 d . . . . .
C24 C 0.3546(9) 0.7822(6) 0.8098(6) 0.040(2) Uani 1 1 d . . . . .
C23 C 0.2079(9) 0.5619(6) 0.6964(5) 0.0368(18) Uani 1 1 d . . . . .
H23 H 0.135760 0.509365 0.713860 0.044 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
O1 Pb1 2.435(4) . ?
O1 C1 1.243(8) . ?
Pb1 O2 2.554(4) 2 ?
Pb1 O7 2.286(4) . ?
Pb1 O4 2.428(5) 2_566 ?
N1 C8 1.335(8) . ?
N1 C32 1.343(8) . ?
C1 O2 1.265(8) . ?
C1 C2 1.508(9) . ?
Pb2 O3 2.331(5) . ?
Pb2 O6 2.533(5) 1_556 ?
Pb2 O5 2.395(4) 1_556 ?
Pb2 C14 2.816(6) 1_556 ?
Pb2 O8 2.470(5) 2_566 ?
N2 C17 1.337(8) . ?
N2 C9 1.334(8) . ?
C2 C3 1.386(9) . ?
C2 C7 1.401(10) . ?
O3 C24 1.265(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.371(9) . ?
C21 C20 1.381(10) . ?
C21 C22 1.389(10) . ?
C21 C24 1.526(10) . ?
C4 H4 0.9300 . ?
C4 C5 1.398(9) . ?
O7 C26 1.300(8) . ?
C5 C6 1.401(9) . ?
C5 C8 1.494(8) . ?
O6 C14 1.230(8) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(9) . ?
O5 C14 1.295(8) . ?
C7 H7 0.9300 . ?
O4 C24 1.243(10) . ?
C18 C17 1.487(8) . ?
C18 C19 1.397(9) . ?
C18 C23 1.383(10) . ?
C12 H12 0.9300 . ?
C12 C13 1.380(9) . ?
C12 C11 1.370(10) . ?
C13 C14 1.506(9) . ?
C13 C15 1.379(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.370(9) . ?
C16 H16 0.9300 . ?
C16 C10 1.404(9) . ?
C8 C9 1.405(9) . ?
O8 C26 1.238(8) . ?
C17 C32 1.407(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(9) . ?
C10 C9 1.505(9) . ?
C10 C11 1.399(10) . ?
C20 H20 0.9300 . ?
C22 H22 0.9300 . ?
C22 C23 1.392(10) . ?
C11 H11 0.9300 . ?
C25 C29 1.397(9) 2_556 ?
C25 C30 1.393(9) 2_556 ?
C25 C32 1.486(9) . ?
C26 C27 1.494(9) . ?
C27 C28 1.408(9) . ?
C27 C31 1.375(9) . ?
C28 H28 0.9300 . ?
C28 C29 1.373(9) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C30 C31 1.380(9) . ?
C31 H31 0.9300 . ?
C23 H23 0.9300 . ?

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
C1 O1 Pb1 134.0(4) . . ?
O1 Pb1 O2 137.13(17) . 2 ?
O7 Pb1 O1 75.90(16) . . ?
O7 Pb1 O2 83.44(16) . 2 ?
O7 Pb1 O4 87.5(2) . 2_566 ?
O4 Pb1 O1 79.01(19) 2_566 . ?
O4 Pb1 O2 137.64(19) 2_566 2 ?
C8 N1 C32 120.4(5) . . ?
O1 C1 O2 126.9(6) . . ?
O1 C1 C2 117.7(6) . . ?
O2 C1 C2 115.4(6) . . ?
O3 Pb2 O6 85.3(2) . 1_556 ?
O3 Pb2 O5 98.16(19) . 1_556 ?
O3 Pb2 C14 92.1(2) . 1_556 ?
O3 Pb2 O8 80.6(2) . 2_566 ?
O6 Pb2 C14 25.90(18) 1_556 1_556 ?
O5 Pb2 O6 53.16(16) 1_556 1_556 ?
O5 Pb2 C14 27.27(18) 1_556 1_556 ?
O5 Pb2 O8 74.81(16) 1_556 2_566 ?
O8 Pb2 O6 123.15(17) 2_566 1_556 ?
O8 Pb2 C14 99.92(19) 2_566 1_556 ?
C1 O2 Pb1 130.3(4) . 2 ?
C9 N2 C17 120.1(5) . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 C7 118.4(6) . . ?
C7 C2 C1 120.1(6) . . ?
C24 O3 Pb2 126.1(5) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 C2 121.3(6) . . ?
C4 C3 H3 119.3 . . ?
C20 C21 C22 120.6(7) . . ?
C20 C21 C24 120.2(7) . . ?
C22 C21 C24 119.1(7) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(6) . . ?
C5 C4 H4 119.5 . . ?
C26 O7 Pb1 118.2(4) . . ?
C4 C5 C6 118.3(6) . . ?
C4 C5 C8 123.5(6) . . ?
C6 C5 C8 118.2(6) . . ?
C14 O6 Pb2 90.0(4) . 1_554 ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.3(6) . . ?
C7 C6 H6 119.9 . . ?
C14 O5 Pb2 94.8(4) . 1_554 ?
C2 C7 H7 119.7 . . ?
C6 C7 C2 120.6(6) . . ?
C6 C7 H7 119.7 . . ?
C24 O4 Pb1 140.1(5) . 2_566 ?
C19 C18 C17 117.9(6) . . ?
C23 C18 C17 122.8(6) . . ?
C23 C18 C19 119.2(6) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C11 C12 C13 120.9(7) . . ?
C12 C13 C14 120.7(6) . . ?
C15 C13 C12 119.1(6) . . ?
C15 C13 C14 120.1(6) . . ?
O6 C14 Pb2 64.1(3) . 1_554 ?
O6 C14 O5 122.0(6) . . ?
O6 C14 C13 121.5(6) . . ?
O5 C14 Pb2 57.9(3) . 1_554 ?
O5 C14 C13 116.5(6) . . ?
C13 C14 Pb2 174.1(5) . 1_554 ?
C13 C15 H15 119.4 . . ?
C16 C15 C13 121.3(6) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C10 119.7(7) . . ?
C10 C16 H16 120.2 . . ?
N1 C8 C5 115.5(5) . . ?
N1 C8 C9 118.7(6) . . ?
C9 C8 C5 125.8(6) . . ?
C26 O8 Pb2 139.9(5) . 2_566 ?
N2 C17 C18 115.2(5) . . ?
N2 C17 C32 119.1(5) . . ?
C32 C17 C18 125.8(6) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(7) . . ?
C20 C19 H19 119.9 . . ?
C16 C10 C9 118.3(6) . . ?
C11 C10 C16 118.7(6) . . ?
C11 C10 C9 122.9(6) . . ?
C21 C20 C19 119.8(7) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
N2 C9 C8 120.7(6) . . ?
N2 C9 C10 113.6(5) . . ?
C8 C9 C10 125.7(6) . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C12 C11 C10 120.2(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C29 C25 C32 120.2(6) 2_556 . ?
C30 C25 C29 118.7(6) 2_556 2_556 ?
C30 C25 C32 120.9(6) 2_556 . ?
O7 C26 C27 115.5(6) . . ?
O8 C26 O7 123.9(6) . . ?
O8 C26 C27 120.6(6) . . ?
C28 C27 C26 121.3(6) . . ?
C31 C27 C26 119.7(6) . . ?
C31 C27 C28 119.0(6) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 C27 120.1(6) . . ?
C29 C28 H28 120.0 . . ?
C25 C29 H29 119.6 2_556 . ?
C28 C29 C25 120.8(6) . 2_556 ?
C28 C29 H29 119.6 . . ?
C25 C30 H30 119.8 2_556 . ?
C31 C30 C25 120.4(6) . 2_556 ?
C31 C30 H30 119.8 . . ?
C27 C31 C30 121.0(6) . . ?
C27 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
N1 C32 C17 120.0(6) . . ?
N1 C32 C25 115.0(5) . . ?
C17 C32 C25 124.9(6) . . ?
O3 C24 C21 114.6(8) . . ?
O4 C24 O3 126.3(7) . . ?
O4 C24 C21 119.1(7) . . ?
C18 C23 C22 120.9(7) . . ?
C18 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?

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
O1 C1 O2 Pb1 -11.7(11) . . . 2 ?
O1 C1 C2 C3 -23.3(10) . . . . ?
O1 C1 C2 C7 158.7(7) . . . . ?
Pb1 O1 C1 O2 42.4(11) . . . . ?
Pb1 O1 C1 C2 -139.8(5) . . . . ?
Pb1 O7 C26 O8 5.2(9) . . . . ?
Pb1 O7 C26 C27 -174.3(4) . . . . ?
Pb1 O4 C24 O3 49.2(13) 2_566 . . . ?
Pb1 O4 C24 C21 -130.5(7) 2_566 . . . ?
N1 C8 C9 N2 -10.4(11) . . . . ?
N1 C8 C9 C10 171.4(7) . . . . ?
C1 C2 C3 C4 -174.5(7) . . . . ?
C1 C2 C7 C6 175.2(7) . . . . ?
Pb2 O3 C24 C21 -160.2(5) . . . . ?
Pb2 O3 C24 O4 20.2(12) . . . . ?
Pb2 O6 C14 O5 1.3(6) 1_554 . . . ?
Pb2 O6 C14 C13 -177.8(5) 1_554 . . . ?
Pb2 O5 C14 O6 -1.4(6) 1_554 . . . ?
Pb2 O5 C14 C13 177.8(5) 1_554 . . . ?
Pb2 O8 C26 O7 -85.1(9) 2_566 . . . ?
Pb2 O8 C26 C27 94.4(8) 2_566 . . . ?
O2 C1 C2 C3 154.8(7) . . . . ?
O2 C1 C2 C7 -23.3(10) . . . . ?
N2 C17 C32 N1 -9.0(11) . . . . ?
N2 C17 C32 C25 167.3(7) . . . . ?
C2 C1 O2 Pb1 170.5(4) . . . 2 ?
C2 C3 C4 C5 -0.3(12) . . . . ?
C3 C2 C7 C6 -3.0(11) . . . . ?
C3 C4 C5 C6 -3.5(11) . . . . ?
C3 C4 C5 C8 176.6(7) . . . . ?
C21 C22 C23 C18 0.1(12) . . . . ?
C4 C5 C6 C7 4.1(11) . . . . ?
C4 C5 C8 N1 159.4(7) . . . . ?
C4 C5 C8 C9 -23.4(11) . . . . ?
O7 C26 C27 C28 12.9(10) . . . . ?
O7 C26 C27 C31 -169.3(7) . . . . ?
C5 C6 C7 C2 -0.8(12) . . . . ?
C5 C8 C9 N2 172.5(7) . . . . ?
C5 C8 C9 C10 -5.8(12) . . . . ?
C6 C5 C8 N1 -20.4(10) . . . . ?
C6 C5 C8 C9 156.8(7) . . . . ?
C7 C2 C3 C4 3.6(11) . . . . ?
C18 C17 C32 N1 170.7(7) . . . . ?
C18 C17 C32 C25 -13.0(12) . . . . ?
C18 C19 C20 C21 0.3(12) . . . . ?
C12 C13 C14 O6 -2.5(10) . . . . ?
C12 C13 C14 O5 178.3(6) . . . . ?
C12 C13 C15 C16 1.7(10) . . . . ?
C13 C12 C11 C10 -0.4(11) . . . . ?
C13 C15 C16 C10 -1.8(10) . . . . ?
C14 C13 C15 C16 -175.3(6) . . . . ?
C15 C13 C14 O6 174.4(6) . . . . ?
C15 C13 C14 O5 -4.8(9) . . . . ?
C15 C16 C10 C9 177.8(6) . . . . ?
C15 C16 C10 C11 0.9(10) . . . . ?
C16 C10 C9 N2 -52.7(9) . . . . ?
C16 C10 C9 C8 125.6(8) . . . . ?
C16 C10 C11 C12 0.2(10) . . . . ?
C8 N1 C32 C17 5.5(11) . . . . ?
C8 N1 C32 C25 -171.1(7) . . . . ?
C8 C5 C6 C7 -176.1(7) . . . . ?
O8 C26 C27 C28 -166.7(7) . . . . ?
O8 C26 C27 C31 11.2(10) . . . . ?
C17 N2 C9 C8 6.9(11) . . . . ?
C17 N2 C9 C10 -174.6(7) . . . . ?
C17 C18 C19 C20 179.6(7) . . . . ?
C17 C18 C23 C22 -179.8(7) . . . . ?
C19 C18 C17 N2 -35.6(10) . . . . ?
C19 C18 C17 C32 144.6(8) . . . . ?
C19 C18 C23 C22 -0.9(12) . . . . ?
C20 C21 C22 C23 0.9(12) . . . . ?
C20 C21 C24 O3 1.6(11) . . . . ?
C20 C21 C24 O4 -178.8(8) . . . . ?
C9 N2 C17 C18 -177.2(7) . . . . ?
C9 N2 C17 C32 2.6(11) . . . . ?
C9 C10 C11 C12 -176.5(6) . . . . ?
C22 C21 C20 C19 -1.1(12) . . . . ?
C22 C21 C24 O3 -176.4(7) . . . . ?
C22 C21 C24 O4 3.3(11) . . . . ?
C11 C12 C13 C14 176.4(6) . . . . ?
C11 C12 C13 C15 -0.5(10) . . . . ?
C11 C10 C9 N2 124.0(7) . . . . ?
C11 C10 C9 C8 -57.7(10) . . . . ?
C25 C30 C31 C27 1.9(12) 2_556 . . . ?
C26 C27 C28 C29 177.8(7) . . . . ?
C26 C27 C31 C30 -179.8(7) . . . . ?
C27 C28 C29 C25 2.1(12) . . . 2_556 ?
C28 C27 C31 C30 -2.0(11) . . . . ?
C29 C25 C32 N1 -38.8(10) 2_556 . . . ?
C29 C25 C32 C17 144.7(8) 2_556 . . . ?
C30 C25 C32 N1 135.7(7) 2_556 . . . ?
C30 C25 C32 C17 -40.7(11) 2_556 . . . ?
C31 C27 C28 C29 0.0(11) . . . . ?
C32 N1 C8 C5 -178.7(6) . . . . ?
C32 N1 C8 C9 3.9(11) . . . . ?
C24 C21 C20 C19 -179.1(7) . . . . ?
C24 C21 C22 C23 178.9(7) . . . . ?
C23 C18 C17 N2 143.3(7) . . . . ?
C23 C18 C17 C32 -36.4(11) . . . . ?
C23 C18 C19 C20 0.7(12) . . . . ?

_platon_squeeze_details          ?
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 -0.046 0.000 0.500 283 99 ' '
2 0.000 0.500 1.000 132 30 ' '

_platon_squeeze_void_probe_radius 1.20
_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_mo_20161103ce_0m-auto_sq
_database_code_depnum_ccdc_archive 'CCDC 1845901'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2017-04-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H19 Ce N2 O9'
_chemical_formula_sum            'C32 H19 Ce N2 O9'
_chemical_formula_weight         715.61
_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'
Ce Ce -0.2486 2.6331 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.124(2)
_cell_length_b                   11.220(2)
_cell_length_c                   15.330(3)
_cell_angle_alpha                96.448(4)
_cell_angle_beta                 108.756(7)
_cell_angle_gamma                98.885(7)
_cell_volume                     1604.4(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5631
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.472
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             710
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72131
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.439
_diffrn_reflns_theta_min         2.142
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                6146
_reflns_number_total             6585
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6585
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0220
_refine_ls_restrained_S_all      1.226
_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)+(0.0383P)²+1.4672P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0742
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O3(H3A,H3B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C19(H19), C20(H20), C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32)
2.c Idealised tetrahedral OH refined as rotating group:
 O8(H8)
;
_atom_sites_solution_hydrogens   mixed
_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
Ce1 Ce 0.69937(2) 0.46827(2) 0.51079(2) 0.01810(6) Uani 1 1 d . . . . .
O1 O 0.9162(2) 0.3983(2) 0.60794(16) 0.0355(5) Uani 1 1 d . . . . .
O2 O 0.7330(3) 0.2467(2) 0.53319(15) 0.0366(5) Uani 1 1 d . . . . .
O3 O 0.9032(3) 0.6170(2) 0.49833(19) 0.0462(6) Uani 1 1 d . . . . .
H3A H 0.8792 0.6875 0.4893 0.069 Uiso 1 1 d GR . . . .
H3B H 0.9273 0.5886 0.4514 0.069 Uiso 1 1 d GR . . . .
O4 O 0.4442(2) 0.36999(17) 0.44422(13) 0.0245(4) Uani 1 1 d . . . . .
O5 O 0.2219(2) 0.3543(2) 0.35317(16) 0.0390(6) Uani 1 1 d . . . . .
O6 O 0.6179(2) 0.4027(2) -0.36156(15) 0.0330(5) Uani 1 1 d . . . . .
O7 O 0.4035(2) 0.4361(2) -0.36925(14) 0.0303(5) Uani 1 1 d . . . . .
O8 O 0.7151(3) 0.4751(3) 1.25771(18) 0.0534(7) Uani 1 1 d . . . . .
H8 H 0.6816 0.5134 1.2913 0.080 Uiso 1 1 calc GR . . . .
O9 O 0.7677(3) 0.3714(2) 1.37621(15) 0.0362(5) Uani 1 1 d . . . . .
N1 N 0.9523(3) 0.1037(2) 0.98379(16) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.4597(3) 0.1121(2) 0.00137(17) 0.0261(5) Uani 1 1 d . . . . .
C1 C 0.8469(3) 0.2901(3) 0.6011(2) 0.0286(6) Uani 1 1 d . . . . .
C2 C 0.8968(3) 0.2200(3) 0.6787(2) 0.0268(6) Uani 1 1 d . . . . .
C3 C 0.8273(4) 0.1008(3) 0.6716(2) 0.0351(7) Uani 1 1 d . . . . .
H3 H 0.7566 0.0611 0.6158 0.042 Uiso 1 1 calc R . . . .
C4 C 0.8632(4) 0.0405(3) 0.7478(2) 0.0341(7) Uani 1 1 d . . . . .
H4 H 0.8181 -0.0402 0.7421 0.041 Uiso 1 1 calc R . . . .
C5 C 0.9660(3) 0.0998(3) 0.83216(19) 0.0235(6) Uani 1 1 d . . . . .
C6 C 0.9895(3) 0.0421(3) 0.91871(19) 0.0239(6) Uani 1 1 d . . . . .
C7 C 0.9600(3) 0.0663(3) 1.06520(19) 0.0245(6) Uani 1 1 d . . . . .
C8 C 0.9124(3) 0.1463(3) 1.1287(2) 0.0268(6) Uani 1 1 d . . . . .
C9 C 0.8841(4) 0.1137(3) 1.2070(2) 0.0346(7) Uani 1 1 d . . . . .
H9 H 0.8944 0.0367 1.2219 0.042 Uiso 1 1 calc R . . . .
C10 C 0.8415(4) 0.1929(3) 1.2625(2) 0.0359(7) Uani 1 1 d . . . . .
H10 H 0.8272 0.1705 1.3159 0.043 Uiso 1 1 calc R . . . .
C11 C 0.8196(4) 0.3054(3) 1.2397(2) 0.0317(7) Uani 1 1 d . . . . .
C12 C 0.7659(4) 0.3865(3) 1.2980(2) 0.0320(7) Uani 1 1 d . . . . .
C13 C 0.8464(5) 0.3400(3) 1.1616(3) 0.0531(11) Uani 1 1 d . . . . .
H13 H 0.8321 0.4158 1.1458 0.064 Uiso 1 1 calc R . . . .
C14 C 0.8940(5) 0.2628(3) 1.1077(3) 0.0502(10) Uani 1 1 d . . . . .
H14 H 0.9142 0.2878 1.0567 0.060 Uiso 1 1 calc R . . . .
C15 C 1.0358(4) 0.2186(3) 0.8385(2) 0.0345(7) Uani 1 1 d . . . . .
H15 H 1.1046 0.2593 0.8947 0.041 Uiso 1 1 calc R . . . .
C16 C 1.0037(4) 0.2770(3) 0.7616(2) 0.0341(7) Uani 1 1 d . . . . .
H16 H 1.0544 0.3552 0.7657 0.041 Uiso 1 1 calc R . . . .
C17 C 0.3420(3) 0.3293(3) 0.3663(2) 0.0250(6) Uani 1 1 d . . . . .
C18 C 0.3704(3) 0.2529(3) 0.29071(19) 0.0238(6) Uani 1 1 d . . . . .
C19 C 0.4688(3) 0.1777(3) 0.3121(2) 0.0272(6) Uani 1 1 d . . . . .
H19 H 0.5186 0.1751 0.3742 0.033 Uiso 1 1 calc R . . . .
C20 C 0.4933(3) 0.1063(3) 0.2412(2) 0.0264(6) Uani 1 1 d . . . . .
H20 H 0.5571 0.0540 0.2562 0.032 Uiso 1 1 calc R . . . .
C21 C 0.4233(3) 0.1122(2) 0.14756(19) 0.0236(6) Uani 1 1 d . . . . .
C22 C 0.4595(3) 0.0486(3) 0.07037(19) 0.0234(6) Uani 1 1 d . . . . .
C23 C 0.5008(3) 0.0664(3) -0.06761(19) 0.0235(6) Uani 1 1 d . . . . .
C24 C 0.5041(3) 0.1486(3) -0.13784(19) 0.0236(6) Uani 1 1 d . . . . .
C25 C 0.6307(3) 0.1920(3) -0.1521(2) 0.0304(7) Uani 1 1 d . . . . .
H25 H 0.7141 0.1682 -0.1192 0.036 Uiso 1 1 calc R . . . .
C26 C 0.6322(3) 0.2705(3) -0.2154(2) 0.0305(7) Uani 1 1 d . . . . .
H26 H 0.7171 0.2995 -0.2245 0.037 Uiso 1 1 calc R . . . .
C27 C 0.5083(3) 0.3066(3) -0.26552(19) 0.0236(6) Uani 1 1 d . . . . .
C28 C 0.5115(3) 0.3878(3) -0.33685(19) 0.0240(6) Uani 1 1 d . . . . .
C29 C 0.3827(3) 0.2640(3) -0.2506(2) 0.0318(7) Uani 1 1 d . . . . .
H29 H 0.2990 0.2870 -0.2840 0.038 Uiso 1 1 calc R . . . .
C30 C 0.3816(3) 0.1874(3) -0.1861(2) 0.0330(7) Uani 1 1 d . . . . .
H30 H 0.2976 0.1615 -0.1749 0.040 Uiso 1 1 calc R . . . .
C31 C 0.3253(3) 0.1893(3) 0.1266(2) 0.0288(6) Uani 1 1 d . . . . .
H31 H 0.2791 0.1952 0.0645 0.035 Uiso 1 1 calc R . . . .
C32 C 0.2962(3) 0.2568(3) 0.1968(2) 0.0285(6) Uani 1 1 d . . . . .
H32 H 0.2276 0.3047 0.1819 0.034 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
Ce1 Ce1 4.1224(10) 2_666 ?
Ce1 O1 2.518(2) . ?
Ce1 O2 2.606(2) . ?
Ce1 O3 2.518(2) . ?
Ce1 O4 2.657(2) 2_666 ?
Ce1 O4 2.470(2) . ?
Ce1 O5 2.541(2) 2_666 ?
Ce1 O6 2.4954(19) 1_556 ?
Ce1 O7 2.5220(19) 2_665 ?
Ce1 O9 2.562(2) 1_554 ?
Ce1 C1 2.890(3) . ?
Ce1 C17 2.954(3) 2_666 ?
O1 C1 1.280(4) . ?
O2 C1 1.261(4) . ?
O3 H3A 0.8752 . ?
O3 H3B 0.8750 . ?
O4 Ce1 2.657(2) 2_666 ?
O4 C17 1.282(3) . ?
O5 Ce1 2.541(2) 2_666 ?
O5 C17 1.249(4) . ?
O6 Ce1 2.4954(19) 1_554 ?
O6 C28 1.246(3) . ?
O7 Ce1 2.5219(19) 2_665 ?
O7 C28 1.276(3) . ?
O8 H8 0.8200 . ?
O8 C12 1.314(4) . ?
O9 Ce1 2.562(2) 1_556 ?
O9 C12 1.224(4) . ?
N1 C6 1.335(4) . ?
N1 C7 1.343(4) . ?
N2 C22 1.340(4) . ?
N2 C23 1.335(4) . ?
C1 C2 1.496(4) . ?
C2 C3 1.387(4) . ?
C2 C16 1.383(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.391(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C5 C6 1.507(4) . ?
C5 C15 1.386(4) . ?
C6 C7 1.407(4) 2_757 ?
C7 C6 1.407(4) 2_757 ?
C7 C8 1.493(4) . ?
C8 C9 1.394(4) . ?
C8 C14 1.406(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.373(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.379(4) . ?
C11 C12 1.485(4) . ?
C11 C13 1.392(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.374(5) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.385(4) . ?
C16 H16 0.9300 . ?
C17 Ce1 2.954(3) 2_666 ?
C17 C18 1.492(4) . ?
C18 C19 1.387(4) . ?
C18 C32 1.402(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.396(4) . ?
C21 C22 1.488(4) . ?
C21 C31 1.400(4) . ?
C22 C23 1.409(4) 2_655 ?
C23 C22 1.409(4) 2_655 ?
C23 C24 1.499(4) . ?
C24 C25 1.392(4) . ?
C24 C30 1.387(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.383(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.391(4) . ?
C27 C28 1.505(4) . ?
C27 C29 1.386(4) . ?
C29 H29 0.9300 . ?
C29 C30 1.383(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9300 . ?

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
O1 Ce1 Ce1 146.15(5) . 2_666 ?
O1 Ce1 O2 50.96(7) . . ?
O1 Ce1 O4 131.24(7) . 2_666 ?
O1 Ce1 O5 83.60(8) . 2_666 ?
O1 Ce1 O7 144.81(7) . 2_665 ?
O1 Ce1 O9 82.20(8) . 1_554 ?
O1 Ce1 C1 26.24(8) . . ?
O1 Ce1 C17 106.06(8) . 2_666 ?
O2 Ce1 Ce1 114.67(6) . 2_666 ?
O2 Ce1 O4 138.86(7) . 2_666 ?
O2 Ce1 C1 25.87(8) . . ?
O2 Ce1 C17 131.93(8) . 2_666 ?
O3 Ce1 Ce1 126.78(6) . 2_666 ?
O3 Ce1 O1 76.60(8) . . ?
O3 Ce1 O2 118.51(8) . . ?
O3 Ce1 O4 98.11(8) . 2_666 ?
O3 Ce1 O5 71.35(8) . 2_666 ?
O3 Ce1 O7 73.64(8) . 2_665 ?
O3 Ce1 O9 72.40(8) . 1_554 ?
O3 Ce1 C1 101.06(9) . . ?
O3 Ce1 C17 87.14(8) . 2_666 ?
O4 Ce1 Ce1 38.06(4) . 2_666 ?
O4 Ce1 Ce1 34.97(4) 2_666 2_666 ?
O4 Ce1 O1 132.61(7) . . ?
O4 Ce1 O2 83.47(7) . . ?
O4 Ce1 O3 147.95(8) . . ?
O4 Ce1 O4 73.03(7) . 2_666 ?
O4 Ce1 O5 118.27(7) . 2_666 ?
O4 Ce1 O6 70.83(7) . 1_556 ?
O4 Ce1 O7 74.33(7) . 2_665 ?
O4 Ce1 O9 96.04(7) . 1_554 ?
O4 Ce1 C1 106.49(8) . . ?
O4 Ce1 C1 135.97(7) 2_666 . ?
O4 Ce1 C17 25.72(7) 2_666 2_666 ?
O4 Ce1 C17 94.64(7) . 2_666 ?
O5 Ce1 Ce1 82.53(5) 2_666 2_666 ?
O5 Ce1 O2 122.62(8) 2_666 . ?
O5 Ce1 O4 50.06(7) 2_666 2_666 ?
O5 Ce1 O9 143.21(8) 2_666 1_554 ?
O5 Ce1 C1 100.29(9) 2_666 . ?
O5 Ce1 C17 24.84(8) 2_666 2_666 ?
O6 Ce1 Ce1 66.75(5) 1_556 2_666 ?
O6 Ce1 O1 79.55(7) 1_556 . ?
O6 Ce1 O2 68.40(7) 1_556 . ?
O6 Ce1 O3 136.91(8) 1_556 . ?
O6 Ce1 O4 72.11(7) 1_556 2_666 ?
O6 Ce1 O5 70.75(8) 1_556 2_666 ?
O6 Ce1 O7 135.57(7) 1_556 2_665 ?
O6 Ce1 O9 138.44(7) 1_556 1_554 ?
O6 Ce1 C1 66.79(7) 1_556 . ?
O6 Ce1 C17 65.78(8) 1_556 2_666 ?
O7 Ce1 Ce1 68.82(5) 2_665 2_666 ?
O7 Ce1 O2 133.44(7) 2_665 . ?
O7 Ce1 O4 71.97(6) 2_665 2_666 ?
O7 Ce1 O5 103.93(8) 2_665 2_666 ?
O7 Ce1 O9 71.26(7) 2_665 1_554 ?
O7 Ce1 C1 151.76(7) 2_665 . ?
O7 Ce1 C17 90.88(8) 2_665 2_666 ?
O9 Ce1 Ce1 125.41(6) 1_554 2_666 ?
O9 Ce1 O2 71.06(7) 1_554 . ?
O9 Ce1 O4 143.22(6) 1_554 2_666 ?
O9 Ce1 C1 80.65(8) 1_554 . ?
O9 Ce1 C17 155.75(8) 1_554 2_666 ?
C1 Ce1 Ce1 129.31(6) . 2_666 ?
C1 Ce1 C17 116.87(8) . 2_666 ?
C17 Ce1 Ce1 57.84(6) 2_666 2_666 ?
C1 O1 Ce1 93.31(18) . . ?
C1 O2 Ce1 89.74(18) . . ?
Ce1 O3 H3A 110.7 . . ?
Ce1 O3 H3B 110.5 . . ?
H3A O3 H3B 108.3 . . ?
Ce1 O4 Ce1 106.97(7) . 2_666 ?
C17 O4 Ce1 90.18(16) . 2_666 ?
C17 O4 Ce1 142.31(18) . . ?
C17 O5 Ce1 96.45(17) . 2_666 ?
C28 O6 Ce1 142.16(19) . 1_554 ?
C28 O7 Ce1 136.34(17) . 2_665 ?
C12 O8 H8 109.5 . . ?
C12 O9 Ce1 140.0(2) . 1_556 ?
C6 N1 C7 122.7(2) . . ?
C23 N2 C22 119.3(2) . . ?
O1 C1 Ce1 60.46(15) . . ?
O1 C1 C2 118.8(3) . . ?
O2 C1 Ce1 64.40(15) . . ?
O2 C1 O1 120.5(3) . . ?
O2 C1 C2 120.5(3) . . ?
C2 C1 Ce1 154.56(19) . . ?
C3 C2 C1 120.1(3) . . ?
C16 C2 C1 120.3(3) . . ?
C16 C2 C3 119.3(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 C6 120.6(3) . . ?
C15 C5 C4 119.0(3) . . ?
C15 C5 C6 120.0(3) . . ?
N1 C6 C5 112.8(2) . . ?
N1 C6 C7 119.6(3) . 2_757 ?
C7 C6 C5 127.6(2) 2_757 . ?
N1 C7 C6 117.7(3) . 2_757 ?
N1 C7 C8 115.0(2) . . ?
C6 C7 C8 127.3(3) 2_757 . ?
C9 C8 C7 124.7(3) . . ?
C9 C8 C14 117.8(3) . . ?
C14 C8 C7 117.5(3) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 119.7 . . ?
C9 C10 C11 120.5(3) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 C13 119.3(3) . . ?
C13 C11 C12 121.3(3) . . ?
O8 C12 C11 113.9(3) . . ?
O9 C12 O8 123.1(3) . . ?
O9 C12 C11 123.0(3) . . ?
C11 C13 H13 119.8 . . ?
C14 C13 C11 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C8 C14 H14 119.7 . . ?
C13 C14 C8 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C5 C15 H15 119.8 . . ?
C16 C15 C5 120.4(3) . . ?
C16 C15 H15 119.8 . . ?
C2 C16 C15 120.5(3) . . ?
C2 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
O4 C17 Ce1 64.10(14) . 2_666 ?
O4 C17 C18 118.5(3) . . ?
O5 C17 Ce1 58.71(15) . 2_666 ?
O5 C17 O4 120.9(3) . . ?
O5 C17 C18 120.6(3) . . ?
C18 C17 Ce1 165.11(19) . 2_666 ?
C19 C18 C17 120.9(3) . . ?
C19 C18 C32 119.5(3) . . ?
C32 C18 C17 119.6(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.3(3) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(3) . . ?
C21 C20 H20 119.7 . . ?
C20 C21 C22 122.1(3) . . ?
C20 C21 C31 118.7(3) . . ?
C31 C21 C22 119.0(2) . . ?
N2 C22 C21 114.9(2) . . ?
N2 C22 C23 119.5(2) . 2_655 ?
C23 C22 C21 125.5(2) 2_655 . ?
N2 C23 C22 121.2(2) . 2_655 ?
N2 C23 C24 114.4(2) . . ?
C22 C23 C24 124.4(2) 2_655 . ?
C25 C24 C23 120.8(3) . . ?
C30 C24 C23 119.9(3) . . ?
C30 C24 C25 119.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25 120.0 . . ?
C25 C26 H26 119.6 . . ?
C25 C26 C27 120.8(3) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 C28 119.7(3) . . ?
C29 C27 C26 119.1(3) . . ?
C29 C27 C28 121.1(3) . . ?
O6 C28 O7 124.0(2) . . ?
O6 C28 C27 118.4(2) . . ?
O7 C28 C27 117.6(2) . . ?
C27 C29 H29 119.9 . . ?
C30 C29 C27 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C24 C30 H30 119.6 . . ?
C29 C30 C24 120.9(3) . . ?
C29 C30 H30 119.6 . . ?
C21 C31 H31 119.6 . . ?
C32 C31 C21 120.9(3) . . ?
C32 C31 H31 119.6 . . ?
C18 C32 H32 120.0 . . ?
C31 C32 C18 119.9(3) . . ?
C31 C32 H32 120.0 . . ?

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
Ce1 O1 C1 O2 24.3(3) . . . . ?
Ce1 O1 C1 C2 -150.8(2) . . . . ?
Ce1 O2 C1 O1 -23.4(3) . . . . ?
Ce1 O2 C1 C2 151.6(2) . . . . ?
Ce1 O4 C17 Ce1 -118.8(3) . . . 2_666 ?
Ce1 O4 C17 O5 -134.2(3) . . . . ?
Ce1 O4 C17 O5 -15.4(3) 2_666 . . . ?
Ce1 O4 C17 C18 44.7(4) . . . . ?
Ce1 O4 C17 C18 163.5(2) 2_666 . . . ?
Ce1 O5 C17 O4 16.2(3) 2_666 . . . ?
Ce1 O5 C17 C18 -162.6(2) 2_666 . . . ?
Ce1 O6 C28 O7 -18.6(5) 1_554 . . . ?
Ce1 O6 C28 C27 160.4(2) 1_554 . . . ?
Ce1 O7 C28 O6 18.0(5) 2_665 . . . ?
Ce1 O7 C28 C27 -161.1(2) 2_665 . . . ?
Ce1 O9 C12 O8 -1.2(6) 1_556 . . . ?
Ce1 O9 C12 C11 179.5(2) 1_556 . . . ?
Ce1 C1 C2 C3 101.4(5) . . . . ?
Ce1 C1 C2 C16 -72.5(6) . . . . ?
Ce1 C17 C18 C19 127.8(7) 2_666 . . . ?
Ce1 C17 C18 C32 -52.4(9) 2_666 . . . ?
O1 C1 C2 C3 -177.4(3) . . . . ?
O1 C1 C2 C16 8.6(4) . . . . ?
O2 C1 C2 C3 7.5(4) . . . . ?
O2 C1 C2 C16 -166.5(3) . . . . ?
O4 C17 C18 C19 31.7(4) . . . . ?
O4 C17 C18 C32 -148.5(3) . . . . ?
O5 C17 C18 C19 -149.4(3) . . . . ?
O5 C17 C18 C32 30.4(4) . . . . ?
N1 C7 C8 C9 166.5(3) . . . . ?
N1 C7 C8 C14 -13.1(4) . . . . ?
N2 C23 C24 C25 118.9(3) . . . . ?
N2 C23 C24 C30 -57.8(4) . . . . ?
C1 C2 C3 C4 -172.8(3) . . . . ?
C1 C2 C16 C15 170.3(3) . . . . ?
C2 C3 C4 C5 1.7(5) . . . . ?
C3 C2 C16 C15 -3.7(5) . . . . ?
C3 C4 C5 C6 170.7(3) . . . . ?
C3 C4 C5 C15 -2.2(5) . . . . ?
C4 C5 C6 N1 -112.8(3) . . . . ?
C4 C5 C6 C7 65.2(4) . . . 2_757 ?
C4 C5 C15 C16 -0.2(5) . . . . ?
C5 C15 C16 C2 3.2(5) . . . . ?
C6 N1 C7 C6 0.3(5) . . . 2_757 ?
C6 N1 C7 C8 -179.4(3) . . . . ?
C6 C5 C15 C16 -173.1(3) . . . . ?
C6 C7 C8 C9 -13.2(5) 2_757 . . . ?
C6 C7 C8 C14 167.2(3) 2_757 . . . ?
C7 N1 C6 C5 177.8(3) . . . . ?
C7 N1 C6 C7 -0.3(5) . . . 2_757 ?
C7 C8 C9 C10 179.6(3) . . . . ?
C7 C8 C14 C13 178.1(4) . . . . ?
C8 C9 C10 C11 2.8(6) . . . . ?
C9 C8 C14 C13 -1.5(6) . . . . ?
C9 C10 C11 C12 176.7(3) . . . . ?
C9 C10 C11 C13 -2.4(6) . . . . ?
C10 C11 C12 O8 -163.5(3) . . . . ?
C10 C11 C12 O9 15.8(5) . . . . ?
C10 C11 C13 C14 0.1(7) . . . . ?
C11 C13 C14 C8 1.9(7) . . . . ?
C12 C11 C13 C14 -179.0(4) . . . . ?
C13 C11 C12 O8 15.5(5) . . . . ?
C13 C11 C12 O9 -165.1(4) . . . . ?
C14 C8 C9 C10 -0.8(5) . . . . ?
C15 C5 C6 N1 60.0(4) . . . . ?
C15 C5 C6 C7 -122.0(3) . . . 2_757 ?
C16 C2 C3 C4 1.3(5) . . . . ?
C17 C18 C19 C20 179.4(3) . . . . ?
C17 C18 C32 C31 177.9(3) . . . . ?
C18 C19 C20 C21 2.3(5) . . . . ?
C19 C18 C32 C31 -2.3(4) . . . . ?
C19 C20 C21 C22 172.5(3) . . . . ?
C19 C20 C21 C31 -1.6(4) . . . . ?
C20 C21 C22 N2 -140.3(3) . . . . ?
C20 C21 C22 C23 36.3(4) . . . 2_655 ?
C20 C21 C31 C32 -1.1(5) . . . . ?
C21 C31 C32 C18 3.0(5) . . . . ?
C22 N2 C23 C22 1.6(5) . . . 2_655 ?
C22 N2 C23 C24 -176.8(3) . . . . ?
C22 C21 C31 C32 -175.4(3) . . . . ?
C22 C23 C24 C25 -59.5(4) 2_655 . . . ?
C22 C23 C24 C30 123.8(3) 2_655 . . . ?
C23 N2 C22 C21 175.2(3) . . . . ?
C23 N2 C22 C23 -1.6(5) . . . 2_655 ?
C23 C24 C25 C26 -178.2(3) . . . . ?
C23 C24 C30 C29 179.5(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C24 C30 C29 2.7(5) . . . . ?
C25 C26 C27 C28 -177.4(3) . . . . ?
C25 C26 C27 C29 0.8(5) . . . . ?
C26 C27 C28 O6 12.9(4) . . . . ?
C26 C27 C28 O7 -168.0(3) . . . . ?
C26 C27 C29 C30 0.5(5) . . . . ?
C27 C29 C30 C24 -2.2(5) . . . . ?
C28 C27 C29 C30 178.6(3) . . . . ?
C29 C27 C28 O6 -165.3(3) . . . . ?
C29 C27 C28 O7 13.8(4) . . . . ?
C30 C24 C25 C26 -1.4(5) . . . . ?
C31 C21 C22 N2 33.8(4) . . . . ?
C31 C21 C22 C23 -149.6(3) . . . 2_655 ?
C32 C18 C19 C20 -0.3(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_mo_xjr20161025sr_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1845904'
_audit_update_record             
;
2018-05-29 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2017-04-24
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H45 N4 O22 Sr3'
_chemical_formula_sum            'C64 H45 N4 O22 Sr3'
_chemical_formula_weight         1484.91
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9979(14)
_cell_length_b                   17.366(2)
_cell_length_c                   17.573(2)
_cell_angle_alpha                83.274(5)
_cell_angle_beta                 75.950(5)
_cell_angle_gamma                82.588(4)
_cell_volume                     3508.4(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3580
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.35
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.346
_exptl_absorpt_correction_T_max  0.3108
_exptl_absorpt_correction_T_min  0.2133
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            168698
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.427
_diffrn_reflns_theta_min         2.223
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                11278
_reflns_number_total             12925
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.609
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     845
_refine_ls_number_reflns         12925
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0293
_refine_ls_restrained_S_all      1.041
_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)+(0.0450P)²+2.6428P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2.a Rotating group:
 O11(H11A,H11B), O16(H16A,H16B), O18(H18A,H18B), O19(H19A,H19B), O87(H87A,
 H87B), O90(H90A,H90B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C26(H26), C27(H27), C33(H33), C34(H34), C36(H36),
 C37(H37), C45(H45), C46(H46), C47(H47), C48(H48), C50(H50), C51(H51), C52(H52),
  C53(H53), C55(H55), C56(H56), C64(H64), C65(H65), C67(H67), C68(H68),
 C72(H72), C73(H73), C75(H75), C76(H76), C81(H81), C82(H82), C83(H83), C84(H84),
  C85(H85), C86(H86)
2.c Idealised tetrahedral OH refined as rotating group:
 O22(H22)
;
_atom_sites_solution_hydrogens   mixed
_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 0.38703(2) -0.03774(2) 0.10194(2) 0.02842(7) Uani 1 1 d . . . . .
Sr2 Sr 0.37925(2) 0.07829(2) 0.29432(2) 0.02632(6) Uani 1 1 d . . . . .
Sr3 Sr 0.12770(2) -0.04722(2) 0.41205(2) 0.02717(6) Uani 1 1 d . . . . .
O1 O 0.55326(15) 0.05470(9) 0.04437(10) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.5135(2) 0.10622(12) 0.09176(14) 0.0253(5) Uani 1 1 d . . . . .
O3 O 0.42291(15) 0.10050(9) 0.14518(10) 0.0328(4) Uani 1 1 d . . . . .
O4 O 0.23604(15) 0.07081(10) 0.42543(11) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.1526(2) 0.10291(13) 0.47360(14) 0.0287(5) Uani 1 1 d . . . . .
O6 O 0.05610(15) 0.07656(10) 0.49483(11) 0.0365(4) Uani 1 1 d . . . . .
O7 O 0.3280(2) -0.08635(14) 0.35174(14) 0.0693(7) Uani 1 1 d . . . . .
C8 C 0.4071(2) -0.10441(15) 0.29458(16) 0.0347(6) Uani 1 1 d . . . . .
C9 C 0.4763(2) 0.81826(14) 0.30245(14) 0.0302(5) Uani 1 1 d . . . . .
O10 O 0.43465(18) -0.05828(10) 0.23468(11) 0.0398(4) Uani 1 1 d . . . . .
O11 O 0.17810(18) -0.09781(14) 0.54147(13) 0.0557(6) Uani 1 1 d . . . . .
H11A H 0.1271 -0.0784 0.5802 0.084 Uiso 1 1 d GR . . . .
H11B H 0.2450 -0.0847 0.5422 0.084 Uiso 1 1 d GR . . . .
O12 O 0.18261(17) 0.05086(11) 0.26408(14) 0.0479(5) Uani 1 1 d . . . . .
C13 C 0.0762(3) 0.06894(15) 0.27599(17) 0.0382(6) Uani 1 1 d . . . . .
O14 O 0.0044(2) 0.03487(14) 0.33000(14) 0.0611(6) Uani 1 1 d . . . . .
C15 C 1.0280(2) 0.13570(13) 0.22611(15) 0.0297(5) Uani 1 1 d . . . . .
O16 O 0.1069(5) -0.1437(2) 0.3183(2) 0.153(2) Uani 1 1 d . . . . .
H16A H 0.1124 -0.1903 0.3405 0.230 Uiso 1 1 d GR . . . .
H16B H 0.1610 -0.1401 0.2763 0.230 Uiso 1 1 d GR . . . .
C17 C 0.8300(2) 0.82601(13) 0.49186(15) 0.0312(5) Uani 1 1 d . . . . .
O18 O 0.5001(3) -0.00005(17) 0.3945(2) 0.0979(11) Uani 1 1 d . . . . .
H18A H 0.4592 -0.0345 0.4264 0.147 Uiso 1 1 d GR . . . .
H18B H 0.5188 0.0322 0.4234 0.147 Uiso 1 1 d GR . . . .
O19 O 0.6165(3) 0.0499(2) 0.2392(2) 0.1191(13) Uani 1 1 d . . . . .
H19A H 0.6697 0.0756 0.2520 0.179 Uiso 1 1 d GR . . . .
H19B H 0.6528 0.0134 0.2058 0.179 Uiso 1 1 d GR . . . .
O20 O 0.25916(16) 0.21414(10) 0.29566(13) 0.0440(5) Uani 1 1 d . . . . .
C21 C 0.2551(2) 0.27578(14) 0.32335(16) 0.0339(6) Uani 1 1 d . . . . .
O22 O 0.34379(17) 0.29859(11) 0.34189(16) 0.0532(6) Uani 1 1 d . . . . .
H22 H 0.3928 0.2614 0.3441 0.080 Uiso 1 1 calc GR . . . .
C23 C 0.1496(2) 0.33168(14) 0.33905(16) 0.0329(6) Uani 1 1 d . . . . .
C24 C 0.1407(3) 0.39288(16) 0.3849(2) 0.0480(8) Uani 1 1 d . . . . .
H24 H 0.2021 0.4001 0.4060 0.058 Uiso 1 1 calc R . . . .
C25 C 1.0403(3) 0.44319(16) 0.3992(2) 0.0477(8) Uani 1 1 d . . . . .
H25 H 1.0344 0.4836 0.4308 0.057 Uiso 1 1 calc R . . . .
C26 C 0.0578(3) 0.32210(17) 0.3083(2) 0.0482(8) Uani 1 1 d . . . . .
H26 H 0.0627 0.2804 0.2785 0.058 Uiso 1 1 calc R . . . .
C27 C -0.0407(2) 0.37311(17) 0.32082(19) 0.0473(8) Uani 1 1 d . . . . .
H27 H -0.1008 0.3667 0.2980 0.057 Uiso 1 1 calc R . . . .
C28 C 0.9484(2) 0.43446(13) 0.36746(16) 0.0321(5) Uani 1 1 d . . . . .
O29 O 0.49379(15) 0.17762(10) 0.33997(13) 0.0407(5) Uani 1 1 d . . . . .
C30 C 0.5706(2) 0.18040(14) 0.37768(18) 0.0377(6) Uani 1 1 d . . . . .
O31 O 0.6112(2) 0.12315(12) 0.41486(18) 0.0710(8) Uani 1 1 d . . . . .
C32 C 0.6131(2) 0.25880(14) 0.37662(16) 0.0315(5) Uani 1 1 d . . . . .
C33 C 0.5992(2) 0.31706(15) 0.31777(16) 0.0343(6) Uani 1 1 d . . . . .
H33 H 0.5626 0.3077 0.2793 0.041 Uiso 1 1 calc R . . . .
C34 C 0.6384(2) 0.38846(15) 0.31516(16) 0.0342(6) Uani 1 1 d . . . . .
H34 H 0.6282 0.4268 0.2751 0.041 Uiso 1 1 calc R . . . .
C35 C 0.6933(2) 0.40371(13) 0.37203(16) 0.0316(5) Uani 1 1 d . . . . .
C36 C 0.7068(3) 0.34570(15) 0.43145(18) 0.0422(7) Uani 1 1 d . . . . .
H36 H 0.7430 0.3551 0.4701 0.051 Uiso 1 1 calc R . . . .
C37 C 0.6669(3) 0.27403(15) 0.43379(18) 0.0414(7) Uani 1 1 d . . . . .
H37 H 0.6763 0.2358 0.4741 0.050 Uiso 1 1 calc R . . . .
C38 C 0.7355(2) 0.48094(13) 0.36834(15) 0.0302(5) Uani 1 1 d . . . . .
C39 C 0.8450(2) 0.49274(13) 0.37862(15) 0.0310(5) Uani 1 1 d . . . . .
N40 N 0.86160(18) 0.56275(11) 0.39618(13) 0.0331(5) Uani 1 1 d . . . . .
C41 C 0.7809(2) 0.62267(13) 0.39304(16) 0.0314(5) Uani 1 1 d . . . . .
C42 C 0.6865(2) 0.61416(13) 0.36096(15) 0.0305(5) Uani 1 1 d . . . . .
N43 N 0.66156(18) 0.54281(11) 0.35424(13) 0.0319(5) Uani 1 1 d . . . . .
C44 C 0.6118(2) 0.68175(13) 0.33466(15) 0.0297(5) Uani 1 1 d . . . . .
C45 C 0.4935(2) 0.68655(15) 0.36135(18) 0.0399(6) Uani 1 1 d . . . . .
H45 H 0.4587 0.6436 0.3892 0.048 Uiso 1 1 calc R . . . .
C46 C 0.4264(2) 0.75495(16) 0.34676(18) 0.0415(7) Uani 1 1 d . . . . .
H46 H 0.3469 0.7585 0.3669 0.050 Uiso 1 1 calc R . . . .
C47 C 0.5935(2) 0.81113(14) 0.26974(16) 0.0354(6) Uani 1 1 d . . . . .
H47 H 0.6268 0.8516 0.2360 0.043 Uiso 1 1 calc R . . . .
C48 C 0.6616(2) 0.74394(14) 0.28703(17) 0.0361(6) Uani 1 1 d . . . . .
H48 H 0.7411 0.7403 0.2667 0.043 Uiso 1 1 calc R . . . .
C49 C 0.7969(2) 0.69460(13) 0.42541(16) 0.0332(6) Uani 1 1 d . . . . .
C50 C 0.7032(2) 0.74518(15) 0.45998(17) 0.0371(6) Uani 1 1 d . . . . .
H50 H 0.6285 0.7352 0.4610 0.045 Uiso 1 1 calc R . . . .
C51 C 0.7201(2) 0.80987(15) 0.49273(17) 0.0364(6) Uani 1 1 d . . . . .
H51 H 0.6567 0.8430 0.5157 0.044 Uiso 1 1 calc R . . . .
C52 C 0.9241(2) 0.77494(16) 0.4596(2) 0.0446(7) Uani 1 1 d . . . . .
H52 H 0.9984 0.7844 0.4602 0.054 Uiso 1 1 calc R . . . .
C53 C 0.9076(2) 0.71004(15) 0.4266(2) 0.0460(7) Uani 1 1 d . . . . .
H53 H 0.9710 0.6763 0.4049 0.055 Uiso 1 1 calc R . . . .
C54 C 0.5786(2) 0.17556(13) 0.08598(14) 0.0254(5) Uani 1 1 d . . . . .
C55 C 0.5226(2) 0.24369(13) 0.11828(15) 0.0307(5) Uani 1 1 d . . . . .
H55 H 0.4433 0.2479 0.1394 0.037 Uiso 1 1 calc R . . . .
C56 C 0.5856(2) 0.30527(13) 0.11884(16) 0.0307(5) Uani 1 1 d . . . . .
H56 H 0.5474 0.3515 0.1385 0.037 Uiso 1 1 calc R . . . .
C57 C 0.7042(2) 0.29893(12) 0.09065(14) 0.0256(5) Uani 1 1 d . . . . .
C58 C 0.7714(2) 0.36103(12) 0.10230(14) 0.0260(5) Uani 1 1 d . . . . .
C59 C 0.8797(2) 0.34638(13) 0.12138(14) 0.0266(5) Uani 1 1 d . . . . .
N60 N 0.93873(17) 0.40584(11) 0.12522(12) 0.0287(4) Uani 1 1 d . . . . .
C61 C 0.8890(2) 0.47909(13) 0.11796(15) 0.0285(5) Uani 1 1 d . . . . .
C62 C 0.7764(2) 0.49343(13) 0.10553(15) 0.0280(5) Uani 1 1 d . . . . .
C63 C 0.7097(2) 0.57195(13) 0.10208(15) 0.0307(5) Uani 1 1 d . . . . .
C64 C 0.7542(3) 0.63473(15) 0.05205(19) 0.0471(7) Uani 1 1 d . . . . .
H64 H 0.8276 0.6281 0.0191 0.057 Uiso 1 1 calc R . . . .
C65 C 0.6901(3) 0.70650(15) 0.05119(19) 0.0466(7) Uani 1 1 d . . . . .
H65 H 0.7213 0.7479 0.0178 0.056 Uiso 1 1 calc R . . . .
C66 C 0.5806(2) 0.71829(13) 0.09887(15) 0.0312(5) Uani 1 1 d . . . . .
C67 C 0.5357(2) 0.65590(14) 0.14819(17) 0.0366(6) Uani 1 1 d . . . . .
H67 H 0.4621 0.6625 0.1808 0.044 Uiso 1 1 calc R . . . .
C68 C 0.5999(2) 0.58369(14) 0.14922(17) 0.0373(6) Uani 1 1 d . . . . .
H68 H 0.5683 0.5423 0.1823 0.045 Uiso 1 1 calc R . . . .
C69 C 0.5139(2) -0.20245(13) 0.09918(15) 0.0304(5) Uani 1 1 d . . . . .
N70 N 0.72047(17) 0.43431(11) 0.09614(12) 0.0289(4) Uani 1 1 d . . . . .
C71 C 0.9597(2) 0.53979(13) 0.12854(15) 0.0305(5) Uani 1 1 d . . . . .
C72 C 1.0771(2) 0.53354(15) 0.09366(17) 0.0375(6) Uani 1 1 d . . . . .
H72 H 1.1099 0.4919 0.0641 0.045 Uiso 1 1 calc R . . . .
C73 C 1.1457(2) 0.58838(15) 0.10234(17) 0.0379(6) Uani 1 1 d . . . . .
H73 H 1.2240 0.5837 0.0782 0.045 Uiso 1 1 calc R . . . .
C74 C 1.0984(2) 0.65019(14) 0.14678(17) 0.0368(6) Uani 1 1 d . . . . .
C75 C 0.9824(2) 0.65536(17) 0.1839(2) 0.0499(8) Uani 1 1 d . . . . .
H75 H 0.9504 0.6960 0.2152 0.060 Uiso 1 1 calc R . . . .
C76 C 0.9134(2) 0.60057(17) 0.17485(19) 0.0461(7) Uani 1 1 d . . . . .
H76 H 0.8355 0.6046 0.2001 0.055 Uiso 1 1 calc R . . . .
C77 C 1.1693(2) 0.71227(16) 0.15380(19) 0.0440(7) Uani 1 1 d . . . . .
O78 O 1.27879(16) 0.69737(11) 0.12666(14) 0.0477(5) Uani 1 1 d . . . . .
O79 O 1.1247(2) 0.77329(15) 0.1816(2) 0.0904(11) Uani 1 1 d . . . . .
C80 C 0.9317(2) 0.26884(13) 0.14959(14) 0.0259(5) Uani 1 1 d . . . . .
C81 C 1.0502(2) 0.24730(14) 0.13128(16) 0.0328(5) Uani 1 1 d . . . . .
H81 H 1.0982 0.2779 0.0935 0.039 Uiso 1 1 calc R . . . .
C82 C 1.0979(2) 0.18090(14) 0.16860(15) 0.0323(5) Uani 1 1 d . . . . .
H82 H 1.1772 0.1667 0.1550 0.039 Uiso 1 1 calc R . . . .
C83 C 0.9097(2) 0.15533(16) 0.24246(16) 0.0376(6) Uani 1 1 d . . . . .
H83 H 0.8618 0.1240 0.2794 0.045 Uiso 1 1 calc R . . . .
C84 C 0.8618(2) 0.22079(15) 0.20467(16) 0.0347(6) Uani 1 1 d . . . . .
H84 H 0.7820 0.2329 0.2161 0.042 Uiso 1 1 calc R . . . .
C85 C 0.7591(2) 0.23236(13) 0.05425(15) 0.0297(5) Uani 1 1 d . . . . .
H85 H 0.8381 0.2287 0.0319 0.036 Uiso 1 1 calc R . . . .
C86 C 0.6959(2) 0.17156(13) 0.05134(14) 0.0287(5) Uani 1 1 d . . . . .
H86 H 0.7324 0.1279 0.0260 0.034 Uiso 1 1 calc R . . . .
O87 O 0.1814(2) -0.07552(14) 0.13468(18) 0.0756(8) Uani 1 1 d . . . . .
H87A H 0.1340 -0.0384 0.1563 0.113 Uiso 1 1 d GR . . . .
H87B H 0.1764 -0.1170 0.1668 0.113 Uiso 1 1 d GR . . . .
O88 O 0.40522(15) -0.19541(9) 0.12508(12) 0.0374(4) Uani 1 1 d . . . . .
O89 O 0.56795(16) -0.14402(9) 0.07516(12) 0.0413(5) Uani 1 1 d . . . . .
O90 O 0.26415(18) 0.06867(13) 0.03004(14) 0.0550(6) Uani 1 1 d . . . . .
H90A H 0.2192 0.0470 0.0091 0.082 Uiso 1 1 d GR . . . .
H90B H 0.3092 0.0952 -0.0068 0.082 Uiso 1 1 d GR . . . .


_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 4.1238(6) 2_655 ?
Sr1 Sr2 4.1101(5) . ?
Sr1 O1 2.5376(17) 2_655 ?
Sr1 O1 2.6540(16) . ?
Sr1 C2 3.054(2) . ?
Sr1 O3 2.7164(16) . ?
Sr1 O10 2.5089(19) . ?
Sr1 C69 3.062(2) . ?
Sr1 O87 2.547(2) . ?
Sr1 H87A 2.9542 . ?
Sr1 H87B 2.9520 . ?
Sr1 O88 2.7091(17) . ?
Sr1 O89 2.6483(18) . ?
Sr1 O90 2.615(2) . ?
Sr2 Sr3 3.9686(5) . ?
Sr2 O3 2.5379(18) . ?
Sr2 O4 2.5185(18) . ?
Sr2 O7 3.008(3) . ?
Sr2 C8 3.147(3) . ?
Sr2 O10 2.6464(17) . ?
Sr2 O12 2.6521(19) . ?
Sr2 O18 2.687(3) . ?
Sr2 O19 2.774(4) . ?
Sr2 O20 2.6004(17) . ?
Sr2 O29 2.6417(17) . ?
Sr3 Sr3 4.1143(6) 2_556 ?
Sr3 O4 2.6259(17) . ?
Sr3 C5 3.013(2) . ?
Sr3 O6 2.4784(18) 2_556 ?
Sr3 O6 2.6692(17) . ?
Sr3 O7 2.423(2) . ?
Sr3 O11 2.524(2) . ?
Sr3 H11A 2.9390 . ?
Sr3 H11B 2.9341 . ?
Sr3 O12 2.918(2) . ?
Sr3 C13 3.072(3) . ?
Sr3 O14 2.512(2) . ?
Sr3 O16 2.556(3) . ?
Sr3 H16A 2.9585 . ?
Sr3 H16B 2.9544 . ?
O1 Sr1 2.5376(17) 2_655 ?
O1 C2 1.262(3) . ?
C2 O3 1.258(3) . ?
C2 C54 1.499(3) . ?
O4 C5 1.259(3) . ?
C5 O6 1.255(3) . ?
C5 C17 1.497(3) 2_666 ?
O6 Sr3 2.4785(18) 2_556 ?
O7 C8 1.242(3) . ?
C8 C9 1.495(3) 1_545 ?
C8 O10 1.249(3) . ?
C9 C8 1.495(3) 1_565 ?
C9 C46 1.384(4) . ?
C9 C47 1.380(4) . ?
O11 H11A 0.8655 . ?
O11 H11B 0.8650 . ?
O12 C13 1.247(3) . ?
C13 O14 1.263(4) . ?
C13 C15 1.511(3) 1_455 ?
C15 C13 1.511(3) 1_655 ?
C15 C82 1.384(4) . ?
C15 C83 1.383(4) . ?
O16 H16A 0.8593 . ?
O16 H16B 0.8587 . ?
C17 C5 1.497(3) 2_666 ?
C17 C51 1.379(4) . ?
C17 C52 1.390(4) . ?
O18 H18A 0.8813 . ?
O18 H18B 0.8811 . ?
O19 H19A 0.9094 . ?
O19 H19B 0.9097 . ?
O20 C21 1.218(3) . ?
C21 O22 1.304(3) . ?
C21 C23 1.482(3) . ?
O22 H22 0.8200 . ?
C23 C24 1.385(4) . ?
C23 C26 1.375(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.382(4) 1_455 ?
C25 C24 1.382(4) 1_655 ?
C25 H25 0.9300 . ?
C25 C28 1.382(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.372(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.393(3) 1_455 ?
C28 C27 1.393(3) 1_655 ?
C28 C39 1.486(3) . ?
O29 C30 1.267(3) . ?
C30 O31 1.237(3) . ?
C30 C32 1.511(3) . ?
C32 C33 1.384(4) . ?
C32 C37 1.385(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.374(4) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(4) . ?
C35 C36 1.387(4) . ?
C35 C38 1.483(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9300 . ?
C38 C39 1.411(3) . ?
C38 N43 1.342(3) . ?
C39 N40 1.339(3) . ?
N40 C41 1.332(3) . ?
C41 C42 1.413(4) . ?
C41 C49 1.484(3) . ?
C42 N43 1.336(3) . ?
C42 C44 1.482(3) . ?
C44 C45 1.378(4) . ?
C44 C48 1.391(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.381(4) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C47 C48 1.383(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.394(3) . ?
C49 C53 1.393(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.379(3) . ?
C51 H51 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.383(4) . ?
C53 H53 0.9300 . ?
C54 C55 1.393(3) . ?
C54 C86 1.387(3) . ?
C55 H55 0.9300 . ?
C55 C56 1.389(3) . ?
C56 H56 0.9300 . ?
C56 C57 1.383(3) . ?
C57 C58 1.487(3) . ?
C57 C85 1.397(3) . ?
C58 C59 1.405(3) . ?
C58 N70 1.343(3) . ?
C59 N60 1.342(3) . ?
C59 C80 1.492(3) . ?
N60 C61 1.340(3) . ?
C61 C62 1.406(3) . ?
C61 C71 1.490(3) . ?
C62 C63 1.492(3) . ?
C62 N70 1.343(3) . ?
C63 C64 1.394(4) . ?
C63 C68 1.380(4) . ?
C64 H64 0.9300 . ?
C64 C65 1.378(4) . ?
C65 H65 0.9300 . ?
C65 C66 1.381(4) . ?
C66 C67 1.385(3) . ?
C66 C69 1.500(3) 1_565 ?
C67 H67 0.9300 . ?
C67 C68 1.385(3) . ?
C68 H68 0.9300 . ?
C69 C66 1.500(3) 1_545 ?
C69 O88 1.267(3) . ?
C69 O89 1.251(3) . ?
C71 C72 1.389(4) . ?
C71 C76 1.384(4) . ?
C72 H72 0.9300 . ?
C72 C73 1.380(4) . ?
C73 H73 0.9300 . ?
C73 C74 1.381(4) . ?
C74 C75 1.383(4) . ?
C74 C77 1.490(3) . ?
C75 H75 0.9300 . ?
C75 C76 1.385(4) . ?
C76 H76 0.9300 . ?
C77 O78 1.287(3) . ?
C77 O79 1.223(4) . ?
C80 C81 1.391(3) . ?
C80 C84 1.390(3) . ?
C81 H81 0.9300 . ?
C81 C82 1.386(4) . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C83 C84 1.380(4) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C85 C86 1.390(3) . ?
C86 H86 0.9300 . ?
O87 H87A 0.8607 . ?
O87 H87B 0.8605 . ?
O90 H90A 0.8650 . ?
O90 H90B 0.8648 . ?

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 H87A 136.0 2_655 . ?
Sr1 Sr1 H87B 144.8 2_655 . ?
Sr2 Sr1 Sr1 114.604(12) . 2_655 ?
Sr2 Sr1 H87A 88.1 . . ?
Sr2 Sr1 H87B 98.1 . . ?
O1 Sr1 Sr1 36.44(4) . 2_655 ?
O1 Sr1 Sr1 38.41(4) 2_655 2_655 ?
O1 Sr1 Sr2 78.45(4) . . ?
O1 Sr1 Sr2 152.37(4) 2_655 . ?
O1 Sr1 O1 74.84(6) 2_655 . ?
O1 Sr1 C2 95.48(6) 2_655 . ?
O1 Sr1 C2 24.28(6) . . ?
O1 Sr1 O3 116.10(5) 2_655 . ?
O1 Sr1 O3 48.57(5) . . ?
O1 Sr1 C69 77.81(6) 2_655 . ?
O1 Sr1 C69 104.22(6) . . ?
O1 Sr1 O87 100.72(8) 2_655 . ?
O1 Sr1 H87A 143.3 . . ?
O1 Sr1 H87A 109.3 2_655 . ?
O1 Sr1 H87B 107.2 2_655 . ?
O1 Sr1 H87B 170.7 . . ?
O1 Sr1 O88 86.66(6) 2_655 . ?
O1 Sr1 O88 128.61(5) . . ?
O1 Sr1 O89 70.97(6) 2_655 . ?
O1 Sr1 O90 71.89(7) 2_655 . ?
C2 Sr1 Sr1 58.14(5) . 2_655 ?
C2 Sr1 Sr2 56.91(4) . . ?
C2 Sr1 C69 121.90(6) . . ?
C2 Sr1 H87A 123.8 . . ?
C2 Sr1 H87B 148.3 . . ?
O3 Sr1 Sr1 81.07(4) . 2_655 ?
O3 Sr1 Sr2 37.01(4) . . ?
O3 Sr1 C2 24.29(6) . . ?
O3 Sr1 C69 135.47(6) . . ?
O3 Sr1 H87A 102.5 . . ?
O3 Sr1 H87B 124.5 . . ?
O10 Sr1 Sr1 123.82(5) . 2_655 ?
O10 Sr1 Sr2 38.30(4) . . ?
O10 Sr1 O1 92.56(6) . . ?
O10 Sr1 O1 149.08(6) . 2_655 ?
O10 Sr1 C2 81.01(6) . . ?
O10 Sr1 O3 70.34(5) . . ?
O10 Sr1 C69 78.19(6) . . ?
O10 Sr1 O87 101.64(9) . . ?
O10 Sr1 H87A 97.7 . . ?
O10 Sr1 H87B 89.8 . . ?
O10 Sr1 O88 79.37(6) . . ?
O10 Sr1 O89 79.21(6) . . ?
O10 Sr1 O90 135.72(7) . . ?
C69 Sr1 Sr1 91.61(5) . 2_655 ?
C69 Sr1 Sr2 116.09(5) . . ?
C69 Sr1 H87A 112.4 . . ?
C69 Sr1 H87B 85.1 . . ?
O87 Sr1 Sr1 134.54(7) . 2_655 ?
O87 Sr1 Sr2 100.69(7) . . ?
O87 Sr1 O1 155.77(7) . . ?
O87 Sr1 C2 139.43(7) . . ?
O87 Sr1 O3 118.41(7) . . ?
O87 Sr1 C69 97.90(7) . . ?
O87 Sr1 H87A 15.9 . . ?
O87 Sr1 H87B 15.9 . . ?
O87 Sr1 O88 73.88(7) . . ?
O87 Sr1 O89 121.40(7) . . ?
O87 Sr1 O90 72.46(8) . . ?
H87A Sr1 H87B 27.4 . . ?
O88 Sr1 Sr1 111.45(4) . 2_655 ?
O88 Sr1 Sr2 116.06(4) . . ?
O88 Sr1 C2 144.51(6) . . ?
O88 Sr1 O3 148.91(6) . . ?
O88 Sr1 C69 24.39(6) . . ?
O88 Sr1 H87A 88.0 . . ?
O88 Sr1 H87B 60.7 . . ?
O89 Sr1 Sr1 71.99(4) . 2_655 ?
O89 Sr1 Sr2 111.43(5) . . ?
O89 Sr1 O1 80.28(5) . . ?
O89 Sr1 C2 99.00(6) . . ?
O89 Sr1 O3 116.68(6) . . ?
O89 Sr1 C69 23.93(6) . . ?
O89 Sr1 H87A 136.3 . . ?
O89 Sr1 H87B 109.0 . . ?
O89 Sr1 O88 48.33(5) . . ?
O90 Sr1 Sr1 74.78(5) . 2_655 ?
O90 Sr1 Sr2 98.37(5) . . ?
O90 Sr1 O1 83.64(6) . . ?
O90 Sr1 C2 77.82(7) . . ?
O90 Sr1 O3 74.55(7) . . ?
O90 Sr1 C69 145.49(7) . . ?
O90 Sr1 H87A 64.5 . . ?
O90 Sr1 H87B 88.4 . . ?
O90 Sr1 O88 135.37(7) . . ?
O90 Sr1 O89 142.21(7) . . ?
Sr3 Sr2 Sr1 87.283(10) . . ?
O3 Sr2 Sr1 40.11(4) . . ?
O3 Sr2 Sr3 121.05(4) . . ?
O3 Sr2 O7 111.92(6) . . ?
O3 Sr2 C8 93.56(6) . . ?
O3 Sr2 O10 71.08(6) . . ?
O3 Sr2 O12 78.17(6) . . ?
O3 Sr2 O18 132.41(9) . . ?
O3 Sr2 O19 72.46(9) . . ?
O3 Sr2 O20 86.72(6) . . ?
O3 Sr2 O29 105.56(6) . . ?
O4 Sr2 Sr1 127.30(4) . . ?
O4 Sr2 Sr3 40.51(4) . . ?
O4 Sr2 O3 150.31(6) . . ?
O4 Sr2 O7 67.94(6) . . ?
O4 Sr2 C8 90.90(6) . . ?
O4 Sr2 O10 112.49(6) . . ?
O4 Sr2 O12 74.21(7) . . ?
O4 Sr2 O18 75.45(10) . . ?
O4 Sr2 O19 137.12(10) . . ?
O4 Sr2 O20 76.36(7) . . ?
O4 Sr2 O29 92.20(6) . . ?
O7 Sr2 Sr1 71.91(5) . . ?
O7 Sr2 Sr3 37.55(4) . . ?
O7 Sr2 C8 23.14(6) . . ?
C8 Sr2 Sr1 55.82(5) . . ?
C8 Sr2 Sr3 58.89(5) . . ?
O10 Sr2 Sr1 35.99(4) . . ?
O10 Sr2 Sr3 76.08(5) . . ?
O10 Sr2 O7 44.80(6) . . ?
O10 Sr2 C8 22.88(6) . . ?
O10 Sr2 O12 77.49(6) . . ?
O10 Sr2 O18 78.82(8) . . ?
O10 Sr2 O19 69.13(10) . . ?
O12 Sr2 Sr1 60.41(5) . . ?
O12 Sr2 Sr3 47.34(5) . . ?
O12 Sr2 O7 69.39(6) . . ?
O12 Sr2 C8 77.42(6) . . ?
O12 Sr2 O18 130.13(8) . . ?
O12 Sr2 O19 141.00(10) . . ?
O18 Sr2 Sr1 114.01(7) . . ?
O18 Sr2 Sr3 84.56(8) . . ?
O18 Sr2 O7 62.85(8) . . ?
O18 Sr2 C8 64.46(8) . . ?
O18 Sr2 O19 62.59(12) . . ?
O19 Sr2 Sr1 80.63(8) . . ?
O19 Sr2 Sr3 135.55(9) . . ?
O19 Sr2 O7 98.40(10) . . ?
O19 Sr2 C8 79.36(10) . . ?
O20 Sr2 Sr1 113.85(5) . . ?
O20 Sr2 Sr3 97.99(5) . . ?
O20 Sr2 O7 135.48(6) . . ?
O20 Sr2 C8 152.87(7) . . ?
O20 Sr2 O10 148.39(6) . . ?
O20 Sr2 O12 76.09(6) . . ?
O20 Sr2 O18 132.14(8) . . ?
O20 Sr2 O19 126.05(10) . . ?
O20 Sr2 O29 71.67(6) . . ?
O29 Sr2 Sr1 140.50(5) . . ?
O29 Sr2 Sr3 131.82(5) . . ?
O29 Sr2 O7 133.40(7) . . ?
O29 Sr2 C8 133.57(6) . . ?
O29 Sr2 O10 135.03(6) . . ?
O29 Sr2 O12 147.19(6) . . ?
O29 Sr2 O18 71.63(8) . . ?
O29 Sr2 O19 67.39(9) . . ?
Sr2 Sr3 Sr3 119.724(11) . 2_556 ?
Sr2 Sr3 H11A 112.5 . . ?
Sr2 Sr3 H11B 90.2 . . ?
Sr2 Sr3 H16A 114.9 . . ?
Sr2 Sr3 H16B 90.3 . . ?
Sr3 Sr3 H11A 56.6 2_556 . ?
Sr3 Sr3 H11B 81.4 2_556 . ?
Sr3 Sr3 H16A 124.0 2_556 . ?
Sr3 Sr3 H16B 141.3 2_556 . ?
O4 Sr3 Sr2 38.54(4) . . ?
O4 Sr3 Sr3 83.85(4) . 2_556 ?
O4 Sr3 C5 24.60(6) . . ?
O4 Sr3 O6 49.16(5) . . ?
O4 Sr3 H11A 81.7 . . ?
O4 Sr3 H11B 70.1 . . ?
O4 Sr3 O12 68.28(6) . . ?
O4 Sr3 C13 78.30(7) . . ?
O4 Sr3 H16A 152.2 . . ?
O4 Sr3 H16B 128.8 . . ?
C5 Sr3 Sr2 61.35(5) . . ?
C5 Sr3 Sr3 59.40(5) . 2_556 ?
C5 Sr3 H11A 71.5 . . ?
C5 Sr3 H11B 71.6 . . ?
C5 Sr3 C13 80.37(7) . . ?
C5 Sr3 H16A 175.9 . . ?
C5 Sr3 H16B 148.6 . . ?
O6 Sr3 Sr2 158.04(4) 2_556 . ?
O6 Sr3 Sr2 84.44(4) . . ?
O6 Sr3 Sr3 38.57(4) 2_556 2_556 ?
O6 Sr3 Sr3 35.37(4) . 2_556 ?
O6 Sr3 O4 121.76(5) 2_556 . ?
O6 Sr3 C5 24.58(6) . . ?
O6 Sr3 C5 97.72(6) 2_556 . ?
O6 Sr3 O6 73.94(6) 2_556 . ?
O6 Sr3 O11 73.62(7) 2_556 . ?
O6 Sr3 H11A 62.0 2_556 . ?
O6 Sr3 H11A 65.7 . . ?
O6 Sr3 H11B 77.7 . . ?
O6 Sr3 H11B 88.9 2_556 . ?
O6 Sr3 O12 92.08(6) . . ?
O6 Sr3 O12 133.38(6) 2_556 . ?
O6 Sr3 C13 82.88(7) . . ?
O6 Sr3 C13 109.55(7) 2_556 . ?
O6 Sr3 O14 86.21(7) 2_556 . ?
O6 Sr3 O16 92.17(11) 2_556 . ?
O6 Sr3 H16A 85.8 2_556 . ?
O6 Sr3 H16A 158.2 . . ?
O6 Sr3 H16B 108.0 2_556 . ?
O6 Sr3 H16B 156.5 . . ?
O7 Sr3 Sr2 49.18(6) . . ?
O7 Sr3 Sr3 152.41(7) . 2_556 ?
O7 Sr3 O4 76.06(8) . . ?
O7 Sr3 C5 100.05(8) . . ?
O7 Sr3 O6 124.23(8) . . ?
O7 Sr3 O6 149.93(7) . 2_556 ?
O7 Sr3 O11 86.12(8) . . ?
O7 Sr3 H11A 101.3 . . ?
O7 Sr3 H11B 74.1 . . ?
O7 Sr3 O12 73.90(7) . . ?
O7 Sr3 C13 97.24(8) . . ?
O7 Sr3 O14 118.96(8) . . ?
O7 Sr3 O16 78.55(14) . . ?
O7 Sr3 H16A 77.5 . . ?
O7 Sr3 H16B 65.7 . . ?
O11 Sr3 Sr2 106.29(5) . . ?
O11 Sr3 Sr3 72.68(5) . 2_556 ?
O11 Sr3 O4 83.01(7) . . ?
O11 Sr3 C5 79.19(7) . . ?
O11 Sr3 O6 78.63(7) . . ?
O11 Sr3 H11A 16.0 . . ?
O11 Sr3 H11B 16.1 . . ?
O11 Sr3 O12 148.04(7) . . ?
O11 Sr3 C13 159.55(8) . . ?
O11 Sr3 O16 119.58(12) . . ?
O11 Sr3 H16A 103.8 . . ?
O11 Sr3 H16B 124.8 . . ?
H11A Sr3 H11B 27.7 . . ?
H11A Sr3 H16A 112.0 . . ?
H11A Sr3 H16B 136.7 . . ?
H11B Sr3 H16A 110.6 . . ?
H11B Sr3 H16B 125.3 . . ?
O12 Sr3 Sr2 41.93(4) . . ?
O12 Sr3 Sr3 115.93(4) . 2_556 ?
O12 Sr3 C5 80.05(6) . . ?
O12 Sr3 H11A 150.0 . . ?
O12 Sr3 H11B 132.1 . . ?
O12 Sr3 C13 23.85(7) . . ?
O12 Sr3 H16A 96.1 . . ?
O12 Sr3 H16B 69.3 . . ?
C13 Sr3 Sr2 62.92(5) . . ?
C13 Sr3 Sr3 96.96(6) . 2_556 ?
C13 Sr3 H11A 148.5 . . ?
C13 Sr3 H11B 148.3 . . ?
C13 Sr3 H16A 96.6 . . ?
C13 Sr3 H16B 74.3 . . ?
O14 Sr3 Sr2 85.75(6) . . ?
O14 Sr3 Sr3 80.31(6) . 2_556 ?
O14 Sr3 O4 92.94(7) . . ?
O14 Sr3 C5 86.06(8) . . ?
O14 Sr3 O6 78.58(8) . . ?
O14 Sr3 O11 152.95(8) . . ?
O14 Sr3 H11A 136.9 . . ?
O14 Sr3 H11B 156.2 . . ?
O14 Sr3 O12 47.20(7) . . ?
O14 Sr3 C13 23.53(8) . . ?
O14 Sr3 O16 78.16(14) . . ?
O14 Sr3 H16A 92.3 . . ?
O14 Sr3 H16B 78.2 . . ?
O16 Sr3 Sr2 106.10(10) . . ?
O16 Sr3 Sr3 127.15(11) . 2_556 ?
O16 Sr3 O4 144.53(11) . . ?
O16 Sr3 C5 160.77(11) . . ?
O16 Sr3 O6 153.58(13) . . ?
O16 Sr3 H11A 127.7 . . ?
O16 Sr3 H11B 125.3 . . ?
O16 Sr3 O12 81.17(11) . . ?
O16 Sr3 C13 80.80(12) . . ?
O16 Sr3 H16A 15.9 . . ?
O16 Sr3 H16B 15.9 . . ?
H16A Sr3 H16B 27.4 . . ?
Sr1 O1 Sr1 105.16(6) 2_655 . ?
C2 O1 Sr1 141.34(15) . 2_655 ?
C2 O1 Sr1 95.90(14) . . ?
O1 C2 Sr1 59.82(11) . . ?
O1 C2 C54 118.8(2) . . ?
O3 C2 Sr1 62.65(11) . . ?
O3 C2 O1 122.5(2) . . ?
O3 C2 C54 118.7(2) . . ?
C54 C2 Sr1 178.44(17) . . ?
Sr2 O3 Sr1 102.88(6) . . ?
C2 O3 Sr1 93.06(13) . . ?
C2 O3 Sr2 134.68(16) . . ?
Sr2 O4 Sr3 100.95(6) . . ?
C5 O4 Sr2 148.94(17) . . ?
C5 O4 Sr3 95.16(14) . . ?
O4 C5 Sr3 60.24(12) . . ?
O4 C5 C17 118.7(2) . 2_666 ?
O6 C5 Sr3 62.21(12) . . ?
O6 C5 O4 122.4(2) . . ?
O6 C5 C17 118.9(2) . 2_666 ?
C17 C5 Sr3 175.74(17) 2_666 . ?
Sr3 O6 Sr3 106.06(6) 2_556 . ?
C5 O6 Sr3 93.21(14) . . ?
C5 O6 Sr3 155.60(17) . 2_556 ?
Sr3 O7 Sr2 93.27(7) . . ?
C8 O7 Sr2 84.71(18) . . ?
C8 O7 Sr3 152.4(2) . . ?
O7 C8 Sr2 72.15(16) . . ?
O7 C8 C9 117.4(2) . 1_545 ?
O7 C8 O10 122.2(2) . . ?
C9 C8 Sr2 150.64(18) 1_545 . ?
O10 C8 Sr2 55.45(12) . . ?
O10 C8 C9 120.2(2) . 1_545 ?
C46 C9 C8 121.1(2) . 1_565 ?
C47 C9 C8 119.5(2) . 1_565 ?
C47 C9 C46 119.2(2) . . ?
Sr1 O10 Sr2 105.71(6) . . ?
C8 O10 Sr1 134.69(17) . . ?
C8 O10 Sr2 101.67(15) . . ?
Sr3 O11 H11A 110.3 . . ?
Sr3 O11 H11B 109.9 . . ?
H11A O11 H11B 108.7 . . ?
Sr2 O12 Sr3 90.74(6) . . ?
C13 O12 Sr2 146.21(18) . . ?
C13 O12 Sr3 84.97(17) . . ?
O12 C13 Sr3 71.17(15) . . ?
O12 C13 O14 123.0(2) . . ?
O12 C13 C15 120.1(3) . 1_455 ?
O14 C13 Sr3 52.54(14) . . ?
O14 C13 C15 116.9(2) . 1_455 ?
C15 C13 Sr3 165.1(2) 1_455 . ?
C13 O14 Sr3 103.93(17) . . ?
C82 C15 C13 122.5(2) . 1_655 ?
C83 C15 C13 118.4(2) . 1_655 ?
C83 C15 C82 119.0(2) . . ?
Sr3 O16 H16A 109.7 . . ?
Sr3 O16 H16B 109.4 . . ?
H16A O16 H16B 109.0 . . ?
C51 C17 C5 120.3(2) . 2_666 ?
C51 C17 C52 119.2(2) . . ?
C52 C17 C5 120.4(2) . 2_666 ?
Sr2 O18 H18A 110.7 . . ?
Sr2 O18 H18B 110.6 . . ?
H18A O18 H18B 108.1 . . ?
Sr2 O19 H19A 125.0 . . ?
Sr2 O19 H19B 125.3 . . ?
H19A O19 H19B 109.7 . . ?
C21 O20 Sr2 138.18(17) . . ?
O20 C21 O22 122.8(2) . . ?
O20 C21 C23 123.3(2) . . ?
O22 C21 C23 113.9(2) . . ?
C21 O22 H22 109.5 . . ?
C24 C23 C21 121.5(2) . . ?
C26 C23 C21 119.3(2) . . ?
C26 C23 C24 119.1(2) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 119.9(2) 1_455 . ?
C25 C24 H24 120.0 1_455 . ?
C24 C25 H25 119.4 1_655 . ?
C24 C25 C28 121.1(2) 1_655 . ?
C28 C25 H25 119.4 . . ?
C23 C26 H26 119.5 . . ?
C27 C26 C23 121.0(2) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 119.7 . . ?
C26 C27 C28 120.5(2) . 1_455 ?
C28 C27 H27 119.7 1_455 . ?
C25 C28 C27 118.2(2) . 1_655 ?
C25 C28 C39 120.1(2) . . ?
C27 C28 C39 121.5(2) 1_655 . ?
C30 O29 Sr2 141.88(16) . . ?
O29 C30 C32 117.1(2) . . ?
O31 C30 O29 123.7(2) . . ?
O31 C30 C32 119.2(2) . . ?
C33 C32 C30 120.3(2) . . ?
C33 C32 C37 118.6(2) . . ?
C37 C32 C30 121.2(2) . . ?
C32 C33 H33 119.4 . . ?
C34 C33 C32 121.2(2) . . ?
C34 C33 H33 119.4 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(2) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 C38 119.8(2) . . ?
C36 C35 C34 118.6(2) . . ?
C36 C35 C38 121.6(2) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.7(2) . . ?
C37 C36 H36 119.7 . . ?
C32 C37 H37 119.7 . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C35 124.9(2) . . ?
N43 C38 C35 115.6(2) . . ?
N43 C38 C39 119.5(2) . . ?
C38 C39 C28 125.4(2) . . ?
N40 C39 C28 115.5(2) . . ?
N40 C39 C38 119.1(2) . . ?
C41 N40 C39 119.7(2) . . ?
N40 C41 C42 119.2(2) . . ?
N40 C41 C49 116.4(2) . . ?
C42 C41 C49 124.4(2) . . ?
C41 C42 C44 122.6(2) . . ?
N43 C42 C41 119.6(2) . . ?
N43 C42 C44 117.8(2) . . ?
C42 N43 C38 119.1(2) . . ?
C45 C44 C42 120.8(2) . . ?
C45 C44 C48 119.2(2) . . ?
C48 C44 C42 119.8(2) . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C46 120.1(2) . . ?
C46 C45 H45 119.9 . . ?
C9 C46 H46 119.7 . . ?
C45 C46 C9 120.7(2) . . ?
C45 C46 H46 119.7 . . ?
C9 C47 H47 119.9 . . ?
C9 C47 C48 120.2(2) . . ?
C48 C47 H47 119.9 . . ?
C44 C48 H48 119.8 . . ?
C47 C48 C44 120.3(2) . . ?
C47 C48 H48 119.8 . . ?
C50 C49 C41 121.8(2) . . ?
C53 C49 C41 119.8(2) . . ?
C53 C49 C50 118.3(2) . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.7(2) . . ?
C51 C50 H50 119.7 . . ?
C17 C51 C50 120.7(2) . . ?
C17 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C17 C52 H52 119.9 . . ?
C53 C52 C17 120.2(3) . . ?
C53 C52 H52 119.9 . . ?
C49 C53 H53 119.6 . . ?
C52 C53 C49 120.8(2) . . ?
C52 C53 H53 119.6 . . ?
C55 C54 C2 120.1(2) . . ?
C86 C54 C2 120.5(2) . . ?
C86 C54 C55 119.4(2) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 C54 119.8(2) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.5 . . ?
C57 C56 C55 121.0(2) . . ?
C57 C56 H56 119.5 . . ?
C56 C57 C58 119.8(2) . . ?
C56 C57 C85 119.0(2) . . ?
C85 C57 C58 121.2(2) . . ?
C59 C58 C57 123.8(2) . . ?
N70 C58 C57 115.9(2) . . ?
N70 C58 C59 120.3(2) . . ?
C58 C59 C80 125.4(2) . . ?
N60 C59 C58 120.2(2) . . ?
N60 C59 C80 113.9(2) . . ?
C61 N60 C59 119.4(2) . . ?
N60 C61 C62 120.2(2) . . ?
N60 C61 C71 114.5(2) . . ?
C62 C61 C71 125.2(2) . . ?
C61 C62 C63 124.7(2) . . ?
N70 C62 C61 120.4(2) . . ?
N70 C62 C63 114.9(2) . . ?
C64 C63 C62 122.2(2) . . ?
C68 C63 C62 119.6(2) . . ?
C68 C63 C64 118.1(2) . . ?
C63 C64 H64 119.8 . . ?
C65 C64 C63 120.3(3) . . ?
C65 C64 H64 119.8 . . ?
C64 C65 H65 119.3 . . ?
C64 C65 C66 121.4(2) . . ?
C66 C65 H65 119.3 . . ?
C65 C66 C67 118.4(2) . . ?
C65 C66 C69 120.6(2) . 1_565 ?
C67 C66 C69 121.0(2) . 1_565 ?
C66 C67 H67 119.8 . . ?
C68 C67 C66 120.3(2) . . ?
C68 C67 H67 119.8 . . ?
C63 C68 C67 121.3(2) . . ?
C63 C68 H68 119.3 . . ?
C67 C68 H68 119.3 . . ?
C66 C69 Sr1 177.33(17) 1_545 . ?
O88 C69 Sr1 62.02(12) . . ?
O88 C69 C66 120.1(2) . 1_545 ?
O89 C69 Sr1 59.18(13) . . ?
O89 C69 C66 118.7(2) . 1_545 ?
O89 C69 O88 121.2(2) . . ?
C58 N70 C62 119.1(2) . . ?
C72 C71 C61 119.1(2) . . ?
C76 C71 C61 122.2(2) . . ?
C76 C71 C72 118.6(2) . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(2) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 119.9 . . ?
C72 C73 C74 120.3(2) . . ?
C74 C73 H73 119.9 . . ?
C73 C74 C75 119.2(2) . . ?
C73 C74 C77 121.3(2) . . ?
C75 C74 C77 119.5(2) . . ?
C74 C75 H75 119.7 . . ?
C74 C75 C76 120.5(2) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 C75 120.5(3) . . ?
C71 C76 H76 119.8 . . ?
C75 C76 H76 119.8 . . ?
O78 C77 C74 115.0(2) . . ?
O79 C77 C74 121.4(3) . . ?
O79 C77 O78 123.5(2) . . ?
C81 C80 C59 122.2(2) . . ?
C84 C80 C59 119.0(2) . . ?
C84 C80 C81 118.3(2) . . ?
C80 C81 H81 119.5 . . ?
C82 C81 C80 120.9(2) . . ?
C82 C81 H81 119.5 . . ?
C15 C82 C81 120.2(2) . . ?
C15 C82 H82 119.9 . . ?
C81 C82 H82 119.9 . . ?
C15 C83 H83 119.6 . . ?
C84 C83 C15 120.9(2) . . ?
C84 C83 H83 119.6 . . ?
C80 C84 H84 119.7 . . ?
C83 C84 C80 120.6(2) . . ?
C83 C84 H84 119.7 . . ?
C57 C85 H85 120.0 . . ?
C86 C85 C57 120.0(2) . . ?
C86 C85 H85 120.0 . . ?
C54 C86 C85 120.5(2) . . ?
C54 C86 H86 119.8 . . ?
C85 C86 H86 119.8 . . ?
Sr1 O87 H87A 110.0 . . ?
Sr1 O87 H87B 109.8 . . ?
H87A O87 H87B 109.0 . . ?
C69 O88 Sr1 93.59(13) . . ?
C69 O89 Sr1 96.89(15) . . ?
Sr1 O90 H90A 110.1 . . ?
Sr1 O90 H90B 109.9 . . ?
H90A O90 H90B 108.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O18 H18B O31 0.88 2.02 2.762(4) 141.7 .
O22 H22 O29 0.82 1.77 2.582(2) 173.7 .
O90 H90B O89 0.86 1.89 2.737(3) 167.6 2_655

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 C2 Sr1 123.4(2) 2_655 . . . ?
Sr1 O1 C2 O3 124.5(2) 2_655 . . . ?
Sr1 O1 C2 O3 1.2(2) . . . . ?
Sr1 O1 C2 C54 179.07(17) . . . . ?
Sr1 O1 C2 C54 -57.6(3) 2_655 . . . ?
Sr1 C2 O3 Sr2 111.51(18) . . . . ?
Sr2 O4 C5 Sr3 121.3(3) . . . . ?
Sr2 O4 C5 O6 118.0(3) . . . . ?
Sr2 O4 C5 C17 -63.4(4) . . . 2_666 ?
Sr2 O7 C8 C9 149.8(2) . . . 1_545 ?
Sr2 O7 C8 O10 -25.0(3) . . . . ?
Sr2 C8 O10 Sr1 -126.4(2) . . . . ?
Sr2 O12 C13 Sr3 -83.8(3) . . . . ?
Sr2 O12 C13 O14 -92.9(4) . . . . ?
Sr2 O12 C13 C15 85.5(4) . . . 1_455 ?
Sr2 O20 C21 O22 24.6(5) . . . . ?
Sr2 O20 C21 C23 -155.4(2) . . . . ?
Sr2 O29 C30 O31 -7.4(5) . . . . ?
Sr2 O29 C30 C32 172.91(18) . . . . ?
Sr3 O4 C5 O6 -3.3(3) . . . . ?
Sr3 O4 C5 C17 175.27(19) . . . 2_666 ?
Sr3 C5 O6 Sr3 142.6(4) . . . 2_556 ?
Sr3 O7 C8 Sr2 86.9(4) . . . . ?
Sr3 O7 C8 C9 -123.2(4) . . . 1_545 ?
Sr3 O7 C8 O10 62.0(6) . . . . ?
Sr3 O12 C13 O14 -9.1(3) . . . . ?
Sr3 O12 C13 C15 169.2(2) . . . 1_455 ?
O1 C2 O3 Sr1 -1.1(2) . . . . ?
O1 C2 O3 Sr2 110.4(2) . . . . ?
O1 C2 C54 C55 159.7(2) . . . . ?
O1 C2 C54 C86 -22.9(3) . . . . ?
C2 C54 C55 C56 174.4(2) . . . . ?
C2 C54 C86 C85 -172.3(2) . . . . ?
O3 C2 C54 C55 -22.4(3) . . . . ?
O3 C2 C54 C86 155.1(2) . . . . ?
O4 C5 O6 Sr3 145.8(3) . . . 2_556 ?
O4 C5 O6 Sr3 3.2(3) . . . . ?
C5 C17 C51 C50 179.0(3) 2_666 . . . ?
C5 C17 C52 C53 -178.9(3) 2_666 . . . ?
O7 C8 O10 Sr1 -97.2(3) . . . . ?
O7 C8 O10 Sr2 29.2(3) . . . . ?
C8 C9 C46 C45 -172.3(3) 1_565 . . . ?
C8 C9 C47 C48 169.6(2) 1_565 . . . ?
C9 C8 O10 Sr1 88.2(3) 1_545 . . . ?
C9 C8 O10 Sr2 -145.4(2) 1_545 . . . ?
C9 C47 C48 C44 2.8(4) . . . . ?
O12 C13 O14 Sr3 10.8(3) . . . . ?
C13 C15 C82 C81 -171.9(2) 1_655 . . . ?
C13 C15 C83 C84 173.0(2) 1_655 . . . ?
C15 C13 O14 Sr3 -167.53(18) 1_455 . . . ?
C15 C83 C84 C80 -0.5(4) . . . . ?
C17 C5 O6 Sr3 -32.8(5) 2_666 . . 2_556 ?
C17 C5 O6 Sr3 -175.3(2) 2_666 . . . ?
C17 C52 C53 C49 -0.3(5) . . . . ?
O20 C21 C23 C24 166.6(3) . . . . ?
O20 C21 C23 C26 -12.6(4) . . . . ?
C21 C23 C24 C25 -179.1(3) . . . 1_455 ?
C21 C23 C26 C27 -179.3(3) . . . . ?
O22 C21 C23 C24 -13.5(4) . . . . ?
O22 C21 C23 C26 167.4(3) . . . . ?
C23 C26 C27 C28 -2.2(5) . . . 1_455 ?
C24 C23 C26 C27 1.5(5) . . . . ?
C24 C25 C28 C27 0.4(5) 1_655 . . 1_655 ?
C24 C25 C28 C39 -175.3(3) 1_655 . . . ?
C25 C28 C39 C38 -162.2(3) . . . . ?
C25 C28 C39 N40 21.2(4) . . . . ?
C26 C23 C24 C25 0.1(5) . . . 1_455 ?
C27 C28 C39 C38 22.3(4) 1_655 . . . ?
C27 C28 C39 N40 -154.4(3) 1_655 . . . ?
C28 C39 N40 C41 167.7(2) . . . . ?
O29 C30 C32 C33 -21.0(4) . . . . ?
O29 C30 C32 C37 159.3(3) . . . . ?
C30 C32 C33 C34 -179.2(2) . . . . ?
C30 C32 C37 C36 179.1(3) . . . . ?
O31 C30 C32 C33 159.3(3) . . . . ?
O31 C30 C32 C37 -20.4(4) . . . . ?
C32 C33 C34 C35 0.0(4) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
C33 C34 C35 C36 -0.5(4) . . . . ?
C33 C34 C35 C38 179.8(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C34 C35 C38 C39 -134.7(3) . . . . ?
C34 C35 C38 N43 45.4(3) . . . . ?
C35 C36 C37 C32 0.2(5) . . . . ?
C35 C38 C39 C28 22.2(4) . . . . ?
C35 C38 C39 N40 -161.2(3) . . . . ?
C35 C38 N43 C42 170.7(2) . . . . ?
C36 C35 C38 C39 45.6(4) . . . . ?
C36 C35 C38 N43 -134.3(3) . . . . ?
C37 C32 C33 C34 0.5(4) . . . . ?
C38 C35 C36 C37 -179.9(3) . . . . ?
C38 C39 N40 C41 -9.2(4) . . . . ?
C39 C38 N43 C42 -9.1(4) . . . . ?
C39 N40 C41 C42 -8.6(4) . . . . ?
C39 N40 C41 C49 170.5(2) . . . . ?
N40 C41 C42 N43 18.2(4) . . . . ?
N40 C41 C42 C44 -162.5(2) . . . . ?
N40 C41 C49 C50 -149.1(3) . . . . ?
N40 C41 C49 C53 26.4(4) . . . . ?
C41 C42 N43 C38 -8.7(4) . . . . ?
C41 C42 C44 C45 -127.7(3) . . . . ?
C41 C42 C44 C48 47.6(4) . . . . ?
C41 C49 C50 C51 177.1(3) . . . . ?
C41 C49 C53 C52 -177.1(3) . . . . ?
C42 C41 C49 C50 29.9(4) . . . . ?
C42 C41 C49 C53 -154.6(3) . . . . ?
C42 C44 C45 C46 169.6(3) . . . . ?
C42 C44 C48 C47 -172.4(2) . . . . ?
N43 C38 C39 C28 -157.9(3) . . . . ?
N43 C38 C39 N40 18.6(4) . . . . ?
N43 C42 C44 C45 51.7(4) . . . . ?
N43 C42 C44 C48 -133.0(3) . . . . ?
C44 C42 N43 C38 171.9(2) . . . . ?
C44 C45 C46 C9 2.8(5) . . . . ?
C45 C44 C48 C47 3.0(4) . . . . ?
C46 C9 C47 C48 -5.8(4) . . . . ?
C47 C9 C46 C45 3.0(4) . . . . ?
C48 C44 C45 C46 -5.8(4) . . . . ?
C49 C41 C42 N43 -160.9(2) . . . . ?
C49 C41 C42 C44 18.5(4) . . . . ?
C49 C50 C51 C17 0.1(4) . . . . ?
C50 C49 C53 C52 -1.5(5) . . . . ?
C51 C17 C52 C53 2.0(5) . . . . ?
C52 C17 C51 C50 -1.9(4) . . . . ?
C53 C49 C50 C51 1.6(4) . . . . ?
C54 C2 O3 Sr1 -179.04(18) . . . . ?
C54 C2 O3 Sr2 -67.5(3) . . . . ?
C54 C55 C56 C57 -2.7(4) . . . . ?
C55 C54 C86 C85 5.1(4) . . . . ?
C55 C56 C57 C58 -171.3(2) . . . . ?
C55 C56 C57 C85 6.3(4) . . . . ?
C56 C57 C58 C59 140.4(3) . . . . ?
C56 C57 C58 N70 -37.4(3) . . . . ?
C56 C57 C85 C86 -4.2(4) . . . . ?
C57 C58 C59 N60 175.1(2) . . . . ?
C57 C58 C59 C80 -14.0(4) . . . . ?
C57 C58 N70 C62 -179.6(2) . . . . ?
C57 C85 C86 C54 -1.5(4) . . . . ?
C58 C57 C85 C86 173.3(2) . . . . ?
C58 C59 N60 C61 6.2(4) . . . . ?
C58 C59 C80 C81 147.2(3) . . . . ?
C58 C59 C80 C84 -41.9(4) . . . . ?
C59 C58 N70 C62 2.5(4) . . . . ?
C59 N60 C61 C62 -0.7(4) . . . . ?
C59 N60 C61 C71 176.1(2) . . . . ?
C59 C80 C81 C82 169.1(2) . . . . ?
C59 C80 C84 C83 -168.5(2) . . . . ?
N60 C59 C80 C81 -41.4(3) . . . . ?
N60 C59 C80 C84 129.5(2) . . . . ?
N60 C61 C62 C63 175.6(2) . . . . ?
N60 C61 C62 N70 -4.0(4) . . . . ?
N60 C61 C71 C72 43.1(3) . . . . ?
N60 C61 C71 C76 -134.1(3) . . . . ?
C61 C62 C63 C64 53.1(4) . . . . ?
C61 C62 C63 C68 -127.4(3) . . . . ?
C61 C62 N70 C58 3.0(4) . . . . ?
C61 C71 C72 C73 -179.7(3) . . . . ?
C61 C71 C76 C75 179.3(3) . . . . ?
C62 C61 C71 C72 -140.3(3) . . . . ?
C62 C61 C71 C76 42.6(4) . . . . ?
C62 C63 C64 C65 -179.4(3) . . . . ?
C62 C63 C68 C67 179.4(3) . . . . ?
C63 C62 N70 C58 -176.7(2) . . . . ?
C63 C64 C65 C66 -0.5(5) . . . . ?
C64 C63 C68 C67 -1.0(4) . . . . ?
C64 C65 C66 C67 0.0(5) . . . . ?
C64 C65 C66 C69 177.8(3) . . . 1_565 ?
C65 C66 C67 C68 0.0(4) . . . . ?
C66 C67 C68 C63 0.5(4) . . . . ?
C66 C69 O88 Sr1 178.1(2) 1_545 . . . ?
C66 C69 O89 Sr1 -178.15(19) 1_545 . . . ?
C68 C63 C64 C65 1.0(5) . . . . ?
C69 C66 C67 C68 -177.8(2) 1_565 . . . ?
N70 C58 C59 N60 -7.2(4) . . . . ?
N70 C58 C59 C80 163.7(2) . . . . ?
N70 C62 C63 C64 -127.3(3) . . . . ?
N70 C62 C63 C68 52.2(3) . . . . ?
C71 C61 C62 C63 -0.9(4) . . . . ?
C71 C61 C62 N70 179.5(2) . . . . ?
C71 C72 C73 C74 0.7(4) . . . . ?
C72 C71 C76 C75 2.1(5) . . . . ?
C72 C73 C74 C75 1.5(5) . . . . ?
C72 C73 C74 C77 -176.9(3) . . . . ?
C73 C74 C75 C76 -1.9(5) . . . . ?
C73 C74 C77 O78 -10.6(4) . . . . ?
C73 C74 C77 O79 167.5(4) . . . . ?
C74 C75 C76 C71 0.0(5) . . . . ?
C75 C74 C77 O78 170.9(3) . . . . ?
C75 C74 C77 O79 -10.9(5) . . . . ?
C76 C71 C72 C73 -2.5(4) . . . . ?
C77 C74 C75 C76 176.6(3) . . . . ?
C80 C59 N60 C61 -165.7(2) . . . . ?
C80 C81 C82 C15 -1.3(4) . . . . ?
C81 C80 C84 C83 2.7(4) . . . . ?
C82 C15 C83 C84 -2.7(4) . . . . ?
C83 C15 C82 C81 3.6(4) . . . . ?
C84 C80 C81 C82 -1.9(4) . . . . ?
C85 C57 C58 C59 -37.1(4) . . . . ?
C85 C57 C58 N70 145.1(2) . . . . ?
C86 C54 C55 C56 -3.1(4) . . . . ?
O88 C69 O89 Sr1 0.3(3) . . . . ?
O89 C69 O88 Sr1 -0.2(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_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_mo_20161026la_0m_sq
_database_code_depnum_ccdc_archive 'CCDC 1845902'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2016-10-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H19 La N2 O9, 2.7(O1)'
_chemical_formula_sum            'C32 H19 La N2 O11.70'
_chemical_formula_weight         757.60
_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'
La La -0.2871 2.4523 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.14(2)
_cell_length_b                   11.23(3)
_cell_length_c                   15.24(3)
_cell_angle_alpha                96.47(4)
_cell_angle_beta                 108.69(3)
_cell_angle_gamma                98.73(5)
_cell_volume                     1601(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.42
_cell_measurement_theta_min      2.85
_shelx_estimated_absorpt_T_max   27.54
_shelx_estimated_absorpt_T_min   2.35
_exptl_absorpt_coefficient_mu    1.399
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             751
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            46180
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.612
_diffrn_reflns_theta_min         2.557
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                5415
_reflns_number_total             5947
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.671
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         5947
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0259
_refine_ls_restrained_S_all      1.063
_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)+(0.0313P)²+1.8084P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0645
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Others
 Fixed Sof: O12(0.7)
3.a Rotating group:
 O8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7), C11(H11), C12(H12), C14(H14), C15(H15),
 C18(H18), C21(H21), C22(H22), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31)
3.c Idealised tetrahedral OH refined as rotating group:
 O2(H2)
;
_atom_sites_solution_hydrogens   mixed
_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
La1 La 0.30033(2) 0.03287(2) 0.48938(2) 0.01466(6) Uani 1 1 d . . . . .
O1 O 0.2356(3) 0.1309(2) 0.62632(14) 0.0307(5) Uani 1 1 d . . . . .
O2 O 0.2835(3) 0.0236(2) 0.74171(17) 0.0426(7) Uani 1 1 d . . . . .
H2 H 0.3172 -0.0135 0.7075 0.064 Uiso 1 1 calc GR . . . .
O3 O 0.2639(2) 0.2565(2) 0.46655(14) 0.0303(5) Uani 1 1 d . . . . .
O4 O 0.0826(2) 0.1050(2) 0.39145(15) 0.0287(5) Uani 1 1 d . . . . .
O5 O 0.5569(2) 0.13104(18) 0.55641(13) 0.0217(4) Uani 1 1 d . . . . .
O6 O 0.3829(2) 0.1003(2) 0.36169(14) 0.0289(5) Uani 1 1 d . . . . .
O7 O 0.2221(2) -0.1455(2) 0.35174(16) 0.0344(6) Uani 1 1 d . . . . .
O8 O 0.0995(3) -0.1182(2) 0.50396(18) 0.0420(6) Uani 1 1 d . . . . .
H8A H 0.0370 -0.1485 0.4489 0.063 Uiso 1 1 d GR . . . .
H8B H 0.0585 -0.0818 0.5379 0.063 Uiso 1 1 d GR . . . .
O9 O 0.4056(2) -0.0633(2) 0.63267(14) 0.0261(5) Uani 1 1 d . . . . .
N1 N 0.5399(3) 0.3876(2) 0.99864(16) 0.0222(5) Uani 1 1 d . . . . .
N2 N 0.0481(3) 0.3945(2) 0.01623(16) 0.0194(5) Uani 1 1 d . . . . .
C1 C 0.6588(3) 0.1710(3) 0.6348(2) 0.0213(6) Uani 1 1 d . . . . .
C2 C 0.6298(3) 0.2469(3) 0.71018(19) 0.0193(6) Uani 1 1 d . . . . .
C3 C 0.7026(3) 0.2418(3) 0.8037(2) 0.0240(6) Uani 1 1 d . . . . .
H3 H 0.7702 0.1931 0.8186 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6739(3) 0.3096(3) 0.8740(2) 0.0244(7) Uani 1 1 d . . . . .
H4 H 0.7195 0.3034 0.9363 0.029 Uiso 1 1 calc R . . . .
C5 C 0.5772(3) 0.3874(3) 0.85294(19) 0.0189(6) Uani 1 1 d . . . . .
C6 C 0.5082(3) 0.3941(3) 0.7598(2) 0.0233(6) Uani 1 1 d . . . . .
H6 H 0.4452 0.4468 0.7447 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5326(3) 0.3228(3) 0.6893(2) 0.0227(6) Uani 1 1 d . . . . .
H7 H 0.4831 0.3256 0.6268 0.027 Uiso 1 1 calc R . . . .
C8 C 0.5412(3) 0.4519(3) 0.93002(19) 0.0198(6) Uani 1 1 d . . . . .
C9 C 0.4982(3) 0.4332(3) 1.06738(19) 0.0199(6) Uani 1 1 d . . . . .
C10 C 0.4943(3) 0.3510(3) 1.13670(19) 0.0205(6) Uani 1 1 d . . . . .
C11 C 0.6176(3) 0.3137(3) 1.1862(2) 0.0285(7) Uani 1 1 d . . . . .
H11 H 0.7016 0.3407 1.1756 0.034 Uiso 1 1 calc R . . . .
C12 C 0.6167(3) 0.2370(3) 1.2509(2) 0.0266(7) Uani 1 1 d . . . . .
H12 H 0.7001 0.2142 1.2849 0.032 Uiso 1 1 calc R . . . .
C13 C 0.4906(3) 0.1942(3) 1.26480(19) 0.0196(6) Uani 1 1 d . . . . .
C14 C 0.3672(3) 0.2297(3) 1.2140(2) 0.0265(7) Uani 1 1 d . . . . .
H14 H 0.2824 0.2004 1.2229 0.032 Uiso 1 1 calc R . . . .
C15 C 0.3688(3) 0.3078(3) 1.1507(2) 0.0261(7) Uani 1 1 d . . . . .
H15 H 0.2856 0.3314 1.1174 0.031 Uiso 1 1 calc R . . . .
C16 C 0.2343(3) 0.1130(3) 0.7033(2) 0.0247(7) Uani 1 1 d . . . . .
C17 C 0.1795(3) 0.1943(3) 0.7611(2) 0.0239(6) Uani 1 1 d . . . . .
C18 C 0.1606(4) 0.3081(3) 0.7399(2) 0.0293(7) Uani 1 1 d . . . . .
H18 H 0.1772 0.3315 0.6872 0.035 Uiso 1 1 calc R . . . .
C19 C 0.1515(3) 0.2124(3) 0.3986(2) 0.0225(6) Uani 1 1 d . . . . .
C20 C 0.1032(3) 0.2824(3) 0.32075(19) 0.0209(6) Uani 1 1 d . . . . .
C21 C 0.1714(3) 0.4012(3) 0.3270(2) 0.0281(7) Uani 1 1 d . . . . .
H21 H 0.2415 0.4410 0.3831 0.034 Uiso 1 1 calc R . . . .
C22 C 0.1372(3) 0.4609(3) 0.2516(2) 0.0273(7) Uani 1 1 d . . . . .
H22 H 0.1826 0.5412 0.2573 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0349(3) 0.4018(3) 0.16693(19) 0.0178(6) Uani 1 1 d . . . . .
C24 C -0.0353(3) 0.2826(3) 0.1605(2) 0.0271(7) Uani 1 1 d . . . . .
H24 H -0.1043 0.2423 0.1041 0.032 Uiso 1 1 calc R . . . .
C25 C -0.0029(3) 0.2243(3) 0.2374(2) 0.0284(7) Uani 1 1 d . . . . .
H25 H -0.0523 0.1458 0.2333 0.034 Uiso 1 1 calc R . . . .
C26 C 0.0111(3) 0.4579(3) 0.08103(19) 0.0179(6) Uani 1 1 d . . . . .
C27 C 0.0390(3) 0.4334(3) -0.06489(18) 0.0173(6) Uani 1 1 d . . . . .
C28 C 0.0863(3) 0.3524(3) -0.12767(19) 0.0203(6) Uani 1 1 d . . . . .
C29 C 0.1022(4) 0.2357(3) -0.1091(2) 0.0380(9) Uani 1 1 d . . . . .
H29 H 0.0795 0.2097 -0.0589 0.046 Uiso 1 1 calc R . . . .
C30 C 0.1502(4) 0.1582(3) -0.1625(2) 0.0408(9) Uani 1 1 d . . . . .
H30 H 0.1630 0.0818 -0.1472 0.049 Uiso 1 1 calc R . . . .
C31 C 0.1175(3) 0.3873(3) -0.2044(2) 0.0277(7) Uani 1 1 d . . . . .
H31 H 0.1092 0.4650 -0.2182 0.033 Uiso 1 1 calc R . . . .
C32 C 0.5129(3) -0.1132(3) 0.66371(18) 0.0194(6) Uani 1 1 d . . . . .
O12 O 0.0821(9) 0.6351(5) 0.4640(5) 0.127(3) Uani 0.7 1 d . . P . .
O10 O 0.5459(5) 0.3945(4) 0.4659(3) 0.1174(16) Uani 1 1 d . . . . .
O11 O 0.7732(7) 0.5224(5) 0.4256(4) 0.139(2) Uani 1 1 d . . . . .


_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
La1 La1 4.145(9) 2_656 ?
La1 O1 2.565(4) . ?
La1 O3 2.638(6) . ?
La1 O4 2.543(4) . ?
La1 O5 2.673(5) 2_656 ?
La1 O5 2.491(5) . ?
La1 O6 2.499(4) . ?
La1 O7 2.559(5) . ?
La1 O8 2.531(5) . ?
La1 O9 2.542(4) . ?
La1 C1 2.968(5) 2_656 ?
La1 C19 2.911(5) . ?
O1 C16 1.216(4) . ?
O2 H2 0.8200 . ?
O2 C16 1.303(4) . ?
O3 C19 1.255(4) . ?
O4 C19 1.274(5) . ?
O5 La1 2.673(5) 2_656 ?
O5 C1 1.282(4) . ?
O6 C32 1.231(4) 2_656 ?
O7 C1 1.243(4) 2_656 ?
O8 H8A 0.8661 . ?
O8 H8B 0.8661 . ?
O9 C32 1.280(4) . ?
N1 C8 1.338(4) . ?
N1 C9 1.329(4) . ?
N2 C26 1.335(4) . ?
N2 C27 1.337(4) . ?
C1 La1 2.968(5) 2_656 ?
C1 O7 1.243(4) 2_656 ?
C1 C2 1.485(4) . ?
C2 C3 1.391(5) . ?
C2 C7 1.385(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.397(5) . ?
C5 C6 1.383(5) . ?
C5 C8 1.483(4) . ?
C6 H6 0.9300 . ?
C6 C7 1.376(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.408(5) 2_667 ?
C9 C8 1.408(5) 2_667 ?
C9 C10 1.485(4) . ?
C10 C11 1.391(5) . ?
C10 C15 1.382(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.386(5) . ?
C13 C14 1.387(5) . ?
C13 C32 1.501(4) 2_657 ?
C14 H14 0.9300 . ?
C14 C15 1.378(5) . ?
C15 H15 0.9300 . ?
C16 C17 1.485(4) . ?
C17 C18 1.380(5) . ?
C17 C30 1.378(5) 1_556 ?
C18 H18 0.9300 . ?
C18 C31 1.374(5) 1_556 ?
C19 C20 1.490(5) . ?
C20 C21 1.385(5) . ?
C20 C25 1.386(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(5) . ?
C23 C24 1.395(5) . ?
C23 C26 1.482(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.378(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.409(5) 2_565 ?
C27 C26 1.409(5) 2_565 ?
C27 C28 1.485(4) . ?
C28 C29 1.393(5) . ?
C28 C31 1.387(5) . ?
C29 H29 0.9300 . ?
C29 C30 1.372(5) . ?
C30 C17 1.378(5) 1_554 ?
C30 H30 0.9300 . ?
C31 C18 1.374(5) 1_554 ?
C31 H31 0.9300 . ?
C32 O6 1.231(4) 2_656 ?
C32 C13 1.501(4) 2_657 ?

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
O1 La1 La1 124.73(8) . 2_656 ?
O1 La1 O3 70.83(11) . . ?
O1 La1 O5 142.76(7) . 2_656 ?
O1 La1 C1 155.78(8) . 2_656 ?
O1 La1 C19 80.79(15) . . ?
O3 La1 La1 115.34(7) . 2_656 ?
O3 La1 O5 139.57(10) . 2_656 ?
O3 La1 C1 132.24(13) . 2_656 ?
O3 La1 C19 25.53(9) . . ?
O4 La1 La1 146.24(9) . 2_656 ?
O4 La1 O1 82.63(16) . . ?
O4 La1 O3 50.27(9) . . ?
O4 La1 O5 131.38(12) . 2_656 ?
O4 La1 O7 84.03(14) . . ?
O4 La1 C1 106.30(15) . 2_656 ?
O4 La1 C19 25.89(8) . . ?
O5 La1 La1 38.13(12) . 2_656 ?
O5 La1 La1 35.13(7) 2_656 2_656 ?
O5 La1 O1 95.38(14) . . ?
O5 La1 O3 83.99(13) . . ?
O5 La1 O4 132.40(14) . . ?
O5 La1 O5 73.26(17) . 2_656 ?
O5 La1 O6 70.37(13) . . ?
O5 La1 O7 118.02(9) . . ?
O5 La1 O8 146.99(11) . . ?
O5 La1 O9 73.98(11) . . ?
O5 La1 C1 25.59(8) 2_656 2_656 ?
O5 La1 C1 94.68(14) . 2_656 ?
O5 La1 C19 106.62(16) . . ?
O5 La1 C19 136.28(13) 2_656 . ?
O6 La1 La1 66.80(9) . 2_656 ?
O6 La1 O1 137.76(14) . . ?
O6 La1 O3 68.30(9) . . ?
O6 La1 O4 79.60(16) . . ?
O6 La1 O5 72.68(13) . 2_656 ?
O6 La1 O7 71.29(17) . . ?
O6 La1 O8 137.93(9) . . ?
O6 La1 O9 135.13(13) . . ?
O6 La1 C1 66.46(16) . 2_656 ?
O6 La1 C19 66.82(13) . . ?
O7 La1 La1 82.25(9) . 2_656 ?
O7 La1 O1 143.98(11) . . ?
O7 La1 O3 122.64(14) . . ?
O7 La1 O5 49.68(12) . 2_656 ?
O7 La1 C1 24.58(10) . 2_656 ?
O7 La1 C19 100.51(18) . . ?
O8 La1 La1 125.62(15) . 2_656 ?
O8 La1 O1 73.13(14) . . ?
O8 La1 O3 118.98(15) . . ?
O8 La1 O4 77.86(18) . . ?
O8 La1 O5 97.00(19) . 2_656 ?
O8 La1 O7 71.41(14) . . ?
O8 La1 O9 73.03(14) . . ?
O8 La1 C1 86.57(16) . 2_656 ?
O8 La1 C19 101.98(18) . . ?
O9 La1 La1 68.34(8) . 2_656 ?
O9 La1 O1 71.14(16) . . ?
O9 La1 O3 133.51(9) . . ?
O9 La1 O4 145.24(7) . . ?
O9 La1 O5 71.63(14) . 2_656 ?
O9 La1 O7 103.85(18) . . ?
O9 La1 C1 90.65(18) . 2_656 ?
O9 La1 C19 151.78(7) . . ?
C1 La1 La1 57.83(8) 2_656 2_656 ?
C19 La1 La1 129.64(8) . 2_656 ?
C19 La1 C1 117.09(17) . 2_656 ?
C16 O1 La1 139.6(2) . . ?
C16 O2 H2 109.5 . . ?
C19 O3 La1 89.5(2) . . ?
C19 O4 La1 93.4(2) . . ?
La1 O5 La1 106.74(17) . 2_656 ?
C1 O5 La1 90.2(2) . 2_656 ?
C1 O5 La1 142.12(19) . . ?
C32 O6 La1 142.31(19) 2_656 . ?
C1 O7 La1 96.50(19) 2_656 . ?
La1 O8 H8A 110.3 . . ?
La1 O8 H8B 109.9 . . ?
H8A O8 H8B 108.7 . . ?
C32 O9 La1 136.03(17) . . ?
C9 N1 C8 118.8(3) . . ?
C26 N2 C27 120.6(3) . . ?
O5 C1 La1 64.21(19) . 2_656 ?
O5 C1 C2 118.1(3) . . ?
O7 C1 La1 58.92(16) 2_656 2_656 ?
O7 C1 O5 121.2(3) 2_656 . ?
O7 C1 C2 120.7(3) 2_656 . ?
C2 C1 La1 165.0(2) . 2_656 ?
C3 C2 C1 119.2(3) . . ?
C7 C2 C1 121.4(3) . . ?
C7 C2 C3 119.5(3) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C8 119.3(3) . . ?
C6 C5 C4 118.9(3) . . ?
C6 C5 C8 121.6(3) . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
N1 C8 C5 114.0(3) . . ?
N1 C8 C9 120.0(3) . 2_667 ?
C9 C8 C5 125.9(3) 2_667 . ?
N1 C9 C8 121.2(3) . 2_667 ?
N1 C9 C10 113.9(3) . . ?
C8 C9 C10 124.9(3) 2_667 . ?
C11 C10 C9 119.6(3) . . ?
C15 C10 C9 121.0(3) . . ?
C15 C10 C11 119.4(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(3) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 119.5(3) . . ?
C12 C13 C32 120.8(3) . 2_657 ?
C14 C13 C32 119.7(3) . 2_657 ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 120.0 . . ?
C14 C15 C10 119.9(3) . . ?
C14 C15 H15 120.0 . . ?
O1 C16 O2 122.7(3) . . ?
O1 C16 C17 121.9(3) . . ?
O2 C16 C17 115.4(3) . . ?
C18 C17 C16 120.0(3) . . ?
C30 C17 C16 120.5(3) 1_556 . ?
C30 C17 C18 119.4(3) 1_556 . ?
C17 C18 H18 119.5 . . ?
C31 C18 C17 120.9(3) 1_556 . ?
C31 C18 H18 119.5 1_556 . ?
O3 C19 La1 65.0(2) . . ?
O3 C19 O4 121.2(3) . . ?
O3 C19 C20 119.7(3) . . ?
O4 C19 La1 60.7(2) . . ?
O4 C19 C20 118.9(3) . . ?
C20 C19 La1 153.98(19) . . ?
C21 C20 C19 121.0(3) . . ?
C21 C20 C25 119.2(3) . . ?
C25 C20 C19 119.5(3) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 C20 121.0(3) . . ?
C22 C21 H21 119.5 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 C24 119.1(3) . . ?
C22 C23 C26 120.9(3) . . ?
C24 C23 C26 119.6(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C20 C25 H25 120.0 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
N2 C26 C23 111.9(3) . . ?
N2 C26 C27 120.5(3) . 2_565 ?
C27 C26 C23 127.5(2) 2_565 . ?
N2 C27 C26 118.9(2) . 2_565 ?
N2 C27 C28 113.0(3) . . ?
C26 C27 C28 128.1(3) 2_565 . ?
C29 C28 C27 119.3(3) . . ?
C31 C28 C27 123.2(3) . . ?
C31 C28 C29 117.6(3) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 C28 122.1(3) . . ?
C30 C29 H29 119.0 . . ?
C17 C30 H30 120.3 1_554 . ?
C29 C30 C17 119.4(3) . 1_554 ?
C29 C30 H30 120.3 . . ?
C18 C31 C28 120.5(3) 1_554 . ?
C18 C31 H31 119.8 1_554 . ?
C28 C31 H31 119.8 . . ?
O6 C32 O9 124.6(3) 2_656 . ?
O6 C32 C13 118.2(3) 2_656 2_657 ?
O9 C32 C13 117.1(3) . 2_657 ?

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
La1 O1 C16 O2 4.6(6) . . . . ?
La1 O1 C16 C17 -177.0(2) . . . . ?
La1 O3 C19 O4 24.0(3) . . . . ?
La1 O3 C19 C20 -151.1(2) . . . . ?
La1 O4 C19 O3 -25.0(3) . . . . ?
La1 O4 C19 C20 150.1(2) . . . . ?
La1 O5 C1 La1 118.3(3) . . . 2_656 ?
La1 O5 C1 O7 133.8(3) . . . 2_656 ?
La1 O5 C1 O7 15.5(3) 2_656 . . 2_656 ?
La1 O5 C1 C2 -163.3(2) 2_656 . . . ?
La1 O5 C1 C2 -45.0(4) . . . . ?
La1 O9 C32 O6 18.8(5) . . . 2_656 ?
La1 O9 C32 C13 -160.4(2) . . . 2_657 ?
La1 C1 C2 C3 53.5(9) 2_656 . . . ?
La1 C1 C2 C7 -126.8(7) 2_656 . . . ?
La1 C19 C20 C21 -100.7(5) . . . . ?
La1 C19 C20 C25 73.2(6) . . . . ?
O1 C16 C17 C18 -15.8(5) . . . . ?
O1 C16 C17 C30 165.7(3) . . . 1_556 ?
O2 C16 C17 C18 162.7(3) . . . . ?
O2 C16 C17 C30 -15.7(5) . . . 1_556 ?
O3 C19 C20 C21 -7.3(4) . . . . ?
O3 C19 C20 C25 166.6(3) . . . . ?
O4 C19 C20 C21 177.5(3) . . . . ?
O4 C19 C20 C25 -8.6(4) . . . . ?
O5 C1 C2 C3 148.4(3) . . . . ?
O5 C1 C2 C7 -31.9(4) . . . . ?
O7 C1 C2 C3 -30.4(4) 2_656 . . . ?
O7 C1 C2 C7 149.3(3) 2_656 . . . ?
N1 C9 C10 C11 58.9(4) . . . . ?
N1 C9 C10 C15 -119.0(3) . . . . ?
N2 C27 C28 C29 14.6(4) . . . . ?
N2 C27 C28 C31 -164.6(3) . . . . ?
C1 C2 C3 C4 -178.4(3) . . . . ?
C1 C2 C7 C6 -179.0(3) . . . . ?
C2 C3 C4 C5 -2.8(5) . . . . ?
C3 C2 C7 C6 0.6(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C3 C4 C5 C8 175.5(3) . . . . ?
C4 C5 C6 C7 1.5(5) . . . . ?
C4 C5 C8 N1 -34.1(4) . . . . ?
C4 C5 C8 C9 150.0(3) . . . 2_667 ?
C5 C6 C7 C2 -2.3(5) . . . . ?
C6 C5 C8 N1 140.2(3) . . . . ?
C6 C5 C8 C9 -35.7(5) . . . 2_667 ?
C7 C2 C3 C4 1.9(5) . . . . ?
C8 N1 C9 C8 -1.3(5) . . . 2_667 ?
C8 N1 C9 C10 177.1(3) . . . . ?
C8 C5 C6 C7 -172.8(3) . . . . ?
C8 C9 C10 C11 -122.8(3) 2_667 . . . ?
C8 C9 C10 C15 59.3(4) 2_667 . . . ?
C9 N1 C8 C5 -174.9(3) . . . . ?
C9 N1 C8 C9 1.3(5) . . . 2_667 ?
C9 C10 C11 C12 -179.8(3) . . . . ?
C9 C10 C15 C14 178.7(3) . . . . ?
C10 C11 C12 C13 1.7(5) . . . . ?
C11 C10 C15 C14 0.8(5) . . . . ?
C11 C12 C13 C14 -0.4(5) . . . . ?
C11 C12 C13 C32 -178.5(3) . . . 2_657 ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C10 0.4(5) . . . . ?
C15 C10 C11 C12 -1.9(5) . . . . ?
C16 C17 C18 C31 -176.4(3) . . . 1_556 ?
C19 C20 C21 C22 172.9(3) . . . . ?
C19 C20 C25 C24 -171.2(3) . . . . ?
C20 C21 C22 C23 -1.3(5) . . . . ?
C21 C20 C25 C24 2.8(5) . . . . ?
C21 C22 C23 C24 2.0(5) . . . . ?
C21 C22 C23 C26 -171.1(3) . . . . ?
C22 C23 C24 C25 -0.3(5) . . . . ?
C22 C23 C26 N2 113.1(3) . . . . ?
C22 C23 C26 C27 -64.6(4) . . . 2_565 ?
C23 C24 C25 C20 -2.1(5) . . . . ?
C24 C23 C26 N2 -59.9(4) . . . . ?
C24 C23 C26 C27 122.3(4) . . . 2_565 ?
C25 C20 C21 C22 -1.1(5) . . . . ?
C26 N2 C27 C26 -0.3(5) . . . 2_565 ?
C26 N2 C27 C28 179.3(3) . . . . ?
C26 C23 C24 C25 172.9(3) . . . . ?
C26 C27 C28 C29 -165.8(3) 2_565 . . . ?
C26 C27 C28 C31 14.9(5) 2_565 . . . ?
C27 N2 C26 C23 -177.6(3) . . . . ?
C27 N2 C26 C27 0.3(5) . . . 2_565 ?
C27 C28 C29 C30 -177.7(3) . . . . ?
C27 C28 C31 C18 -179.9(3) . . . 1_554 ?
C28 C29 C30 C17 -2.2(6) . . . 1_554 ?
C29 C28 C31 C18 0.9(5) . . . 1_554 ?
C30 C17 C18 C31 2.1(5) 1_556 . . 1_556 ?
C31 C28 C29 C30 1.6(6) . . . . ?
C32 C13 C14 C15 177.5(3) 2_657 . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (Version =  50315)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.025 0.000 0.000 199 22 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_mo_mn_0m-auto
_database_code_depnum_ccdc_archive 'CCDC 1846960'
_audit_update_record             
;
2018-08-06 deposited with the CCDC.
2018-12-13 downloaded from the CCDC.
;
_audit_creation_date             2018-06-02
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H19 Mn2 N2 O10.13'
_chemical_formula_sum            'C32 H19 Mn2 N2 O10.12'
_chemical_formula_weight         703.37
_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'
Mn Mn 0.3368 0.7283 '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      orthorhombic
_space_group_IT_number           52
_space_group_name_H-M_alt        'P n n a'
_space_group_name_Hall           '-P 2a 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-x+1/2, -y, z'
'-x, -y, -z'
'-x, y-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'x-1/2, y, -z'

_cell_length_a                   19.677(7)
_cell_length_b                   12.830(4)
_cell_length_c                   30.250(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7637(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      2.29
_exptl_absorpt_coefficient_mu    0.711
_exptl_absorpt_correction_T_max  0.875
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            52064
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.448
_diffrn_reflns_theta_min         2.270
_diffrn_ambient_temperature      293.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and 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                4662
_reflns_number_total             7030
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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-97 (Sheldrick 2008)'
_refine_diff_density_max         1.466
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     455
_refine_ls_number_reflns         7030
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1206
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.053
_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)+(0.1522P)²+18.4666P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2666
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 C32-C29
 1.52 with sigma of 0.02
 C29-C32A
 1.52 with sigma of 0.02
 O8-C32A
 1.22 with sigma of 0.001
 C32A-O7 = C32-O8A
 1.22 with sigma of 0.001
 C32-O7A
 1.22 with sigma of 0.001
3. Restrained planarity
 C32, C29, C28, C27, C31, C30, C26, C32A
 with sigma of 0.1
4. Rigid bond restraints
 C29, C30, C31, C27, C28, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Uiso/Uaniso restraints and constraints
C29 \\sim C30 \\sim C31 \\sim C26 \\sim C27 \\sim C28: within 1.7A with sigma
of 0.004 and sigma for terminal atoms of 0.008
O8 \\sim C32 \\sim O8A \\sim C32A \\sim O7 \\sim O7A: within 2A with sigma of
0.001 and sigma for terminal atoms of 0.001
O11A \\sim Mn2A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
Mn2 \\sim O11: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(Mn2A) = Uanis(Mn2)
6. Others
 Sof(Mn2A)=0.5*(1-FVAR(2))
 Sof(Mn2)=0.5*FVAR(2)
 Sof(O8)=Sof(O7)=Sof(C32A)=1-FVAR(2)
 Sof(O8A)=Sof(C32)=Sof(O7A)=FVAR(2)
 Fixed Sof: Mn1(0.5) O10(0.5) H10A(0.5) H10B(0.5) O11(0.375) O11A(0.25)
7.a Rotating group:
 O9(H9A,H9B), O10(H10A,H10B)
7.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C20(H20), C15(H15), C22(H22), C14(H14), C23(H23), C11(H11),
 C12(H12), C30(H30), C31(H31), C27(H27), C28(H28), C4(H4), C6(H6), C7(H7),
 C3(H3)
7.c Fitted hexagon refined as free rotating group:
 C29(C30,C31,C26,C27,C28)
;
_atom_sites_solution_hydrogens   mixed
_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
Mn4 Mn 0.7500 0.0000 0.70708(3) 0.0249(3) Uani 1 2 d S T P . .
Mn3 Mn 0.66623(5) 0.2500 0.7500 0.0287(3) Uani 1 2 d S T P . .
O5 O 0.24842(18) 0.3655(3) 0.25832(11) 0.0345(8) Uani 1 1 d . . . . .
O6 O 0.34343(17) 0.4414(3) 0.23965(11) 0.0351(8) Uani 1 1 d . . . . .
O3 O 0.6496(2) 0.2232(4) 0.68093(12) 0.0525(11) Uani 1 1 d . . . . .
O4 O 0.6945(2) 0.0725(3) 0.65972(13) 0.0547(11) Uani 1 1 d . . . . .
O9 O 0.5914(2) 0.1249(3) 0.76009(16) 0.0635(13) Uani 1 1 d . . . . .
H9A H 0.5718 0.1318 0.7856 0.095 Uiso 1 1 d GR . . . .
H9B H 0.6112 0.0647 0.7593 0.095 Uiso 1 1 d GR . . . .
N1 N 0.4125(3) 0.2162(4) 0.44920(14) 0.0439(12) Uani 1 1 d . . . . .
N2 N 0.5414(2) 0.1316(4) 0.45329(14) 0.0437(12) Uani 1 1 d . . . . .
C21 C 0.3483(3) 0.3232(4) 0.29970(15) 0.0322(11) Uani 1 1 d . . . . .
C18 C 0.4140(3) 0.2310(4) 0.37100(15) 0.0368(12) Uani 1 1 d . . . . .
C24 C 0.3123(3) 0.3791(4) 0.26368(15) 0.0289(11) Uani 1 1 d . . . . .
C13 C 0.6216(3) 0.1558(4) 0.61042(15) 0.0361(12) Uani 1 1 d . . . . .
C16 C 0.6572(3) 0.1507(5) 0.65403(16) 0.0379(13) Uani 1 1 d . . . . .
C19 C 0.3446(3) 0.2240(5) 0.36670(18) 0.0451(14) Uani 1 1 d . . . . .
H19 H 0.3193 0.1887 0.3879 0.054 Uiso 1 1 calc R . . . .
C20 C 0.3122(3) 0.2692(5) 0.33106(17) 0.0435(14) Uani 1 1 d . . . . .
H20 H 0.2653 0.2630 0.3283 0.052 Uiso 1 1 calc R . . . .
C8 C 0.4420(3) 0.1980(4) 0.48806(17) 0.0442(14) Uani 1 1 d . . . . .
C15 C 0.5918(3) 0.0789(4) 0.54134(17) 0.0433(14) Uani 1 1 d . . . . .
H15 H 0.5960 0.0243 0.5213 0.052 Uiso 1 1 calc R . . . .
C10 C 0.5498(3) 0.1619(4) 0.53152(18) 0.0477(15) Uani 1 1 d . . . . .
C22 C 0.4186(3) 0.3276(4) 0.30310(17) 0.0391(12) Uani 1 1 d . . . . .
H22 H 0.4439 0.3615 0.2815 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5092(3) 0.1635(4) 0.48990(17) 0.0439(14) Uani 1 1 d . . . . .
C14 C 0.6273(3) 0.0759(4) 0.58030(17) 0.0437(14) Uani 1 1 d . . . . .
H14 H 0.6555 0.0195 0.5864 0.052 Uiso 1 1 calc R . . . .
C25 C 0.5101(3) 0.1430(4) 0.41436(17) 0.0396(13) Uani 1 1 d . . . . .
C17 C 0.4472(3) 0.1937(4) 0.41221(16) 0.0375(12) Uani 1 1 d . . . . .
C23 C 0.4507(3) 0.2818(5) 0.33842(18) 0.0453(14) Uani 1 1 d . . . . .
H23 H 0.4978 0.2850 0.3405 0.054 Uiso 1 1 calc R . . . .
O1 O 0.2784(4) 0.3968(6) 0.6524(2) 0.105(2) Uani 1 1 d . . . . .
C5 C 0.4009(3) 0.2212(5) 0.52824(17) 0.0486(15) Uani 1 1 d . . . . .
C11 C 0.5461(4) 0.2433(5) 0.5612(2) 0.0591(19) Uani 1 1 d . . . . .
H11 H 0.5191 0.3007 0.5545 0.071 Uiso 1 1 calc R . . . .
C12 C 0.5814(3) 0.2415(4) 0.60047(19) 0.0500(16) Uani 1 1 d . . . . .
H12 H 0.5783 0.2970 0.6201 0.060 Uiso 1 1 calc R . . . .
O2 O 0.2980(5) 0.2427(5) 0.68019(19) 0.125(3) Uani 1 1 d . . . . .
C29 C 0.6141(2) 0.0211(4) 0.30169(12) 0.0808(14) Uani 1 1 d D U . . .
C30 C 0.64861(17) 0.0821(4) 0.33231(15) 0.0768(13) Uani 1 1 d G U . A .
H30 H 0.6944 0.0970 0.3282 0.092 Uiso 1 1 calc R . . . .
C31 C 0.6147(2) 0.1208(4) 0.36911(13) 0.0652(12) Uani 1 1 d G U . A .
H31 H 0.6378 0.1616 0.3896 0.078 Uiso 1 1 calc R . . . .
C26 C 0.54620(19) 0.0986(3) 0.37529(10) 0.0529(11) Uani 1 1 d G U . A .
C27 C 0.51165(17) 0.0376(4) 0.34467(13) 0.0612(12) Uani 1 1 d G U . A .
H27 H 0.4658 0.0228 0.3488 0.073 Uiso 1 1 calc R . . . .
C28 C 0.5456(2) -0.0011(4) 0.30787(12) 0.0735(13) Uani 1 1 d G U . A .
H28 H 0.5225 -0.0419 0.2874 0.088 Uiso 1 1 calc R . . . .
C4 C 0.3687(4) 0.3163(5) 0.53237(19) 0.0599(18) Uani 1 1 d . . . . .
H4 H 0.3698 0.3640 0.5092 0.072 Uiso 1 1 calc R . . . .
C6 C 0.3956(4) 0.1483(5) 0.56286(19) 0.065(2) Uani 1 1 d . . . . .
H6 H 0.4147 0.0823 0.5601 0.078 Uiso 1 1 calc R . . . .
C7 C 0.3613(4) 0.1765(6) 0.60124(19) 0.070(2) Uani 1 1 d . . . . .
H7 H 0.3578 0.1283 0.6241 0.084 Uiso 1 1 calc R . . . .
C2 C 0.3324(4) 0.2739(5) 0.6066(2) 0.0604(18) Uani 1 1 d . . . . .
C1 C 0.2989(5) 0.3096(8) 0.6496(2) 0.080(3) Uani 1 1 d . . . . .
C3 C 0.3346(4) 0.3407(6) 0.5711(2) 0.0643(18) Uani 1 1 d . . . . .
H3 H 0.3125 0.4045 0.5732 0.077 Uiso 1 1 calc R . . . .
Mn2 Mn 0.28689(12) 0.2500 0.7500 0.0713(7) Uani 0.759(3) 2 d S TU P A 1
Mn1 Mn 0.22733(9) 0.49888(18) 0.69558(8) 0.0644(7) Uani 0.5 1 d . . . . .
O8 O 0.6585(8) -0.0611(14) 0.2473(6) 0.113(2) Uani 0.435(10) 1 d D U . A 2
Mn2A Mn 0.6532(4) -0.2500 0.2500 0.0713(7) Uani 0.241(3) 2 d S TU P A 2
O10 O 0.6256(11) 0.0691(18) 0.1590(12) 0.304(19) Uani 0.5 1 d . . . . .
H10A H 0.5784 0.0224 0.1479 0.456 Uiso 0.5 1 d GR . . . .
H10B H 0.6143 0.1541 0.1489 0.456 Uiso 0.5 1 d GR . . . .
O8A O 0.6389(6) -0.1051(10) 0.2468(5) 0.113(2) Uani 0.565(10) 1 d D U . A 1
C32 C 0.6515(8) -0.0167(9) 0.2592(4) 0.113(2) Uani 0.565(10) 1 d D U . A 1
O7 O 0.7040(7) 0.0932(13) 0.2509(5) 0.113(2) Uani 0.435(10) 1 d D U . A 2
C32A C 0.6670(9) 0.0239(12) 0.2645(6) 0.113(2) Uani 0.435(10) 1 d D U . A 2
O7A O 0.6856(5) 0.0405(11) 0.2358(4) 0.113(2) Uani 0.565(10) 1 d D U . A 1
O11 O 0.1980(9) 0.2500 0.7500 0.142(4) Uani 0.75 2 d S TU P A 1
O11A O 0.6064(12) -0.3228(19) 0.2326(7) 0.082(4) Uani 0.25 1 d . U . A 2


_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
Mn4 O5 2.319(3) 6_656 ?
Mn4 O5 2.319(3) 7_666 ?
Mn4 O6 2.217(3) 7_666 ?
Mn4 O6 2.217(3) 6_656 ?
Mn4 O4 2.027(4) 4_655 ?
Mn4 O4 2.027(4) . ?
Mn4 C24 2.616(5) 7_666 ?
Mn4 C24 2.616(5) 6_656 ?
Mn3 O5 2.208(4) 7_666 ?
Mn3 O5 2.208(4) 8_656 ?
Mn3 O3 2.143(4) 2_556 ?
Mn3 O3 2.143(4) . ?
Mn3 O9 2.201(4) . ?
Mn3 O9 2.201(4) 2_556 ?
O5 Mn4 2.319(3) 6_665 ?
O5 Mn3 2.208(4) 7_565 ?
O5 C24 1.279(6) . ?
O6 Mn4 2.217(3) 6_665 ?
O6 C24 1.242(6) . ?
O3 C16 1.245(7) . ?
O4 C16 1.256(7) . ?
O9 H9A 0.8664 . ?
O9 H9B 0.8655 . ?
N1 C8 1.331(6) . ?
N1 C17 1.342(7) . ?
N2 C9 1.340(7) . ?
N2 C25 1.337(6) . ?
C21 C24 1.484(7) . ?
C21 C20 1.372(7) . ?
C21 C22 1.388(7) . ?
C18 C19 1.376(8) . ?
C18 C17 1.487(7) . ?
C18 C23 1.384(8) . ?
C24 Mn4 2.616(5) 6_665 ?
C13 C16 1.495(6) . ?
C13 C14 1.376(8) . ?
C13 C12 1.388(8) . ?
C19 H19 0.9300 . ?
C19 C20 1.380(7) . ?
C20 H20 0.9300 . ?
C8 C9 1.396(9) . ?
C8 C5 1.489(8) . ?
C15 H15 0.9300 . ?
C15 C10 1.381(8) . ?
C15 C14 1.371(7) . ?
C10 C9 1.491(7) . ?
C10 C11 1.379(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(7) . ?
C14 H14 0.9300 . ?
C25 C17 1.399(8) . ?
C25 C26 1.492(6) . ?
C23 H23 0.9300 . ?
O1 C1 1.192(11) . ?
O1 Mn1 2.104(7) . ?
O1 Mn1 1.873(7) 4_565 ?
C5 C4 1.381(9) . ?
C5 C6 1.408(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(8) . ?
C12 H12 0.9300 . ?
O2 C1 1.261(11) . ?
O2 Mn2 2.125(6) . ?
O2 Mn2A 2.322(8) 5_656 ?
C29 C30 1.3900 . ?
C29 C28 1.3900 . ?
C29 C32 1.559(12) . ?
C29 C32A 1.533(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.3900 . ?
C31 H31 0.9300 . ?
C31 C26 1.3900 . ?
C26 C27 1.3900 . ?
C27 H27 0.9300 . ?
C27 C28 1.3900 . ?
C28 H28 0.9300 . ?
C4 H4 0.9300 . ?
C4 C3 1.386(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.391(10) . ?
C7 H7 0.9300 . ?
C7 C2 1.382(10) . ?
C2 C1 1.529(10) . ?
C2 C3 1.375(9) . ?
C3 H3 0.9300 . ?
Mn2 O2 2.125(6) 2_556 ?
Mn2 O8A 2.365(13) 5_656 ?
Mn2 O8A 2.365(13) 6_666 ?
Mn2 O11 1.749(18) . ?
Mn1 O1 1.873(7) 4_565 ?
Mn1 Mn1 0.893(4) 4_565 ?
Mn1 O8 2.218(19) 7_566 ?
Mn1 O10 2.45(2) 7_566 ?
Mn1 C32 2.446(12) 7_566 ?
Mn1 O7 2.100(16) 7_566 ?
Mn1 O7 2.469(15) 6_666 ?
Mn1 C32A 2.418(15) 7_566 ?
Mn1 O7A 1.552(12) 7_566 ?
Mn1 O7A 2.169(11) 6_666 ?
O8 Mn1 2.218(19) 7_665 ?
O8 Mn2A 2.427(18) . ?
O8 C32A 1.2202(11) . ?
Mn2A O2 2.322(8) 5_656 ?
Mn2A O2 2.322(8) 6_655 ?
Mn2A O8 2.427(18) 2_545 ?
Mn2A O11A 1.41(2) 2_545 ?
Mn2A O11A 1.41(2) . ?
O10 Mn1 2.45(2) 7_665 ?
O10 H10A 1.1554 . ?
O10 H10B 1.1546 . ?
O8A Mn2 2.365(13) 5_656 ?
O8A C32 1.2202(11) . ?
C32 Mn1 2.446(12) 7_665 ?
C32 O7A 1.2205(11) . ?
O7 Mn1 2.469(15) 6_655 ?
O7 Mn1 2.100(15) 7_665 ?
O7 C32A 1.2204(11) . ?
C32A Mn1 2.418(15) 7_665 ?
O7A Mn1 1.552(12) 7_665 ?
O7A Mn1 2.168(11) 6_655 ?

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
O5 Mn4 O5 96.13(17) 7_666 6_656 ?
O5 Mn4 C24 89.85(14) 7_666 6_656 ?
O5 Mn4 C24 29.27(14) 6_656 6_656 ?
O5 Mn4 C24 29.27(14) 7_666 7_666 ?
O5 Mn4 C24 89.85(14) 6_656 7_666 ?
O6 Mn4 O5 86.79(13) 6_656 7_666 ?
O6 Mn4 O5 57.45(12) 7_666 7_666 ?
O6 Mn4 O5 57.45(12) 6_656 6_656 ?
O6 Mn4 O5 86.79(13) 7_666 6_656 ?
O6 Mn4 O6 127.23(18) 7_666 6_656 ?
O6 Mn4 C24 107.38(15) 7_666 6_656 ?
O6 Mn4 C24 28.29(14) 6_656 6_656 ?
O6 Mn4 C24 28.29(14) 7_666 7_666 ?
O6 Mn4 C24 107.38(15) 6_656 7_666 ?
O4 Mn4 O5 97.12(15) . 7_666 ?
O4 Mn4 O5 145.16(16) . 6_656 ?
O4 Mn4 O5 145.16(16) 4_655 7_666 ?
O4 Mn4 O5 97.12(15) 4_655 6_656 ?
O4 Mn4 O6 127.24(16) . 7_666 ?
O4 Mn4 O6 91.32(16) . 6_656 ?
O4 Mn4 O6 127.24(16) 4_655 6_656 ?
O4 Mn4 O6 91.32(16) 4_655 7_666 ?
O4 Mn4 O4 90.0(3) . 4_655 ?
O4 Mn4 C24 116.29(16) 4_655 6_656 ?
O4 Mn4 C24 118.84(18) . 6_656 ?
O4 Mn4 C24 118.84(18) 4_655 7_666 ?
O4 Mn4 C24 116.30(16) . 7_666 ?
C24 Mn4 C24 98.2(2) 7_666 6_656 ?
O5 Mn3 O5 85.83(19) 8_656 7_666 ?
O3 Mn3 O5 96.23(15) 2_556 7_666 ?
O3 Mn3 O5 96.63(14) . 7_666 ?
O3 Mn3 O5 96.23(15) . 8_656 ?
O3 Mn3 O5 96.63(14) 2_556 8_656 ?
O3 Mn3 O3 162.4(2) 2_556 . ?
O3 Mn3 O9 83.07(17) . 2_556 ?
O3 Mn3 O9 83.07(17) 2_556 . ?
O3 Mn3 O9 85.17(18) 2_556 2_556 ?
O3 Mn3 O9 85.17(18) . . ?
O9 Mn3 O5 89.12(16) . 7_666 ?
O9 Mn3 O5 89.12(16) 2_556 8_656 ?
O9 Mn3 O5 174.88(16) . 8_656 ?
O9 Mn3 O5 174.88(16) 2_556 7_666 ?
O9 Mn3 O9 95.9(3) . 2_556 ?
Mn3 O5 Mn4 115.65(14) 7_565 6_665 ?
C24 O5 Mn4 88.3(3) . 6_665 ?
C24 O5 Mn3 145.6(3) . 7_565 ?
C24 O6 Mn4 94.0(3) . 6_665 ?
C16 O3 Mn3 137.6(4) . . ?
C16 O4 Mn4 141.1(4) . . ?
Mn3 O9 H9A 110.3 . . ?
Mn3 O9 H9B 110.1 . . ?
H9A O9 H9B 108.5 . . ?
C8 N1 C17 118.5(5) . . ?
C25 N2 C9 118.5(5) . . ?
C20 C21 C24 120.3(5) . . ?
C20 C21 C22 119.0(5) . . ?
C22 C21 C24 120.7(4) . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 C23 118.8(5) . . ?
C23 C18 C17 121.3(5) . . ?
O5 C24 Mn4 62.4(2) . 6_665 ?
O5 C24 C21 119.7(4) . . ?
O6 C24 Mn4 57.7(2) . 6_665 ?
O6 C24 O5 119.8(4) . . ?
O6 C24 C21 120.4(4) . . ?
C21 C24 Mn4 172.2(3) . 6_665 ?
C14 C13 C16 120.9(5) . . ?
C14 C13 C12 119.5(5) . . ?
C12 C13 C16 119.5(5) . . ?
O3 C16 O4 125.3(5) . . ?
O3 C16 C13 119.2(5) . . ?
O4 C16 C13 115.4(5) . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.3(5) . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 120.9(5) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
N1 C8 C9 120.2(5) . . ?
N1 C8 C5 116.7(5) . . ?
C9 C8 C5 123.0(5) . . ?
C10 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C10 120.8(5) . . ?
C15 C10 C9 120.8(5) . . ?
C11 C10 C15 118.4(5) . . ?
C11 C10 C9 120.7(5) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22 120.0 . . ?
N2 C9 C8 120.8(4) . . ?
N2 C9 C10 116.1(5) . . ?
C8 C9 C10 123.1(5) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.5(5) . . ?
C15 C14 H14 119.8 . . ?
N2 C25 C17 120.0(5) . . ?
N2 C25 C26 115.8(5) . . ?
C17 C25 C26 124.2(4) . . ?
N1 C17 C18 114.0(5) . . ?
N1 C17 C25 120.7(4) . . ?
C25 C17 C18 125.2(5) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 C18 121.0(5) . . ?
C22 C23 H23 119.5 . . ?
C1 O1 Mn1 137.7(6) . 4_565 ?
C1 O1 Mn1 142.1(6) . . ?
Mn1 O1 Mn1 25.08(13) 4_565 . ?
C4 C5 C8 120.0(5) . . ?
C4 C5 C6 119.1(6) . . ?
C6 C5 C8 121.0(6) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.5(5) . . ?
C12 C11 H11 119.3 . . ?
C13 C12 H12 120.4 . . ?
C11 C12 C13 119.2(5) . . ?
C11 C12 H12 120.4 . . ?
C1 O2 Mn2 134.4(6) . . ?
C1 O2 Mn2A 129.3(5) . 5_656 ?
C30 C29 C28 120.0 . . ?
C30 C29 C32 119.6(6) . . ?
C30 C29 C32A 98.2(7) . . ?
C28 C29 C32 120.3(6) . . ?
C28 C29 C32A 139.7(8) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.0 . . ?
C30 C31 C26 120.0 . . ?
C26 C31 H31 120.0 . . ?
C31 C26 C25 119.4(3) . . ?
C31 C26 C27 120.0 . . ?
C27 C26 C25 120.6(3) . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C5 C4 H4 120.1 . . ?
C5 C4 C3 119.9(6) . . ?
C3 C4 H4 120.1 . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(6) . . ?
C7 C6 H6 120.5 . . ?
C6 C7 H7 118.9 . . ?
C2 C7 C6 122.3(6) . . ?
C2 C7 H7 118.9 . . ?
C7 C2 C1 123.3(7) . . ?
C3 C2 C7 117.2(6) . . ?
C3 C2 C1 119.4(7) . . ?
O1 C1 O2 125.6(8) . . ?
O1 C1 C2 119.2(8) . . ?
O2 C1 C2 115.2(9) . . ?
C4 C3 H3 118.8 . . ?
C2 C3 C4 122.4(7) . . ?
C2 C3 H3 118.8 . . ?
O2 Mn2 O2 168.2(5) 2_556 . ?
O2 Mn2 O8A 86.0(4) 2_556 5_656 ?
O2 Mn2 O8A 86.0(4) . 6_666 ?
O2 Mn2 O8A 86.7(4) . 5_656 ?
O2 Mn2 O8A 86.7(4) 2_556 6_666 ?
O8A Mn2 O8A 103.8(6) 6_666 5_656 ?
O11 Mn2 O2 95.9(3) . . ?
O11 Mn2 O2 95.9(3) . 2_556 ?
O11 Mn2 O8A 128.1(3) . 5_656 ?
O11 Mn2 O8A 128.1(3) . 6_666 ?
O1 Mn1 O1 92.3(4) 4_565 . ?
O1 Mn1 O8 162.4(5) . 7_566 ?
O1 Mn1 O8 101.4(4) 4_565 7_566 ?
O1 Mn1 O10 83.7(8) 4_565 7_566 ?
O1 Mn1 O10 83.6(7) . 7_566 ?
O1 Mn1 C32 146.9(4) . 7_566 ?
O1 Mn1 C32 116.4(4) 4_565 7_566 ?
O1 Mn1 O7 117.7(4) . 6_666 ?
O1 Mn1 O7 99.0(5) 4_565 6_666 ?
O1 Mn1 O7 160.8(4) 4_565 7_566 ?
O1 Mn1 C32A 131.2(4) 4_565 7_566 ?
O1 Mn1 C32A 134.0(4) . 7_566 ?
O1 Mn1 O7A 97.1(4) . 6_666 ?
O1 Mn1 O7A 105.2(4) 4_565 6_666 ?
Mn1 Mn1 O1 62.8(3) 4_565 . ?
Mn1 Mn1 O1 92.1(3) 4_565 4_565 ?
Mn1 Mn1 O8 126.8(5) 4_565 7_566 ?
Mn1 Mn1 O10 146.0(7) 4_565 7_566 ?
Mn1 Mn1 C32 127.4(4) 4_565 7_566 ?
Mn1 Mn1 O7 55.7(4) 4_565 6_666 ?
Mn1 Mn1 O7 103.7(4) 4_565 7_566 ?
Mn1 Mn1 C32A 119.6(5) 4_565 7_566 ?
Mn1 Mn1 O7A 37.1(3) 4_565 6_666 ?
Mn1 Mn1 O7A 122.7(4) 4_565 7_566 ?
O8 Mn1 O10 87.0(9) 7_566 7_566 ?
O8 Mn1 O7 71.3(6) 7_566 6_666 ?
O8 Mn1 C32A 30.13(17) 7_566 7_566 ?
O10 Mn1 O7 158.3(8) 7_566 6_666 ?
C32 Mn1 O10 83.7(8) 7_566 7_566 ?
O7 Mn1 O1 104.4(5) 7_566 . ?
O7 Mn1 O8 60.4(4) 7_566 7_566 ?
O7 Mn1 O10 88.9(9) 7_566 7_566 ?
O7 Mn1 O7 81.6(8) 7_566 6_666 ?
O7 Mn1 C32A 30.3(2) 7_566 7_566 ?
C32A Mn1 O10 86.9(9) 7_566 7_566 ?
C32A Mn1 O7 75.1(6) 7_566 6_666 ?
O7A Mn1 O1 138.3(5) 7_566 4_565 ?
O7A Mn1 O1 122.4(6) 7_566 . ?
O7A Mn1 O10 171.0(8) 6_666 7_566 ?
O7A Mn1 O10 78.8(9) 7_566 7_566 ?
O7A Mn1 C32 24.6(5) 7_566 7_566 ?
O7A Mn1 C32 91.1(5) 6_666 7_566 ?
O7A Mn1 O7A 93.4(7) 7_566 6_666 ?
Mn1 O8 Mn2A 114.2(7) 7_665 . ?
C32A O8 Mn1 84.0(12) . 7_665 ?
C32A O8 Mn2A 152.1(16) . . ?
O2 Mn2A O2 131.2(5) 5_656 6_655 ?
O2 Mn2A O8 89.5(5) 6_655 . ?
O2 Mn2A O8 88.4(4) 6_655 2_545 ?
O2 Mn2A O8 89.5(5) 5_656 2_545 ?
O2 Mn2A O8 88.4(4) 5_656 . ?
O8 Mn2A O8 175.1(8) . 2_545 ?
O11A Mn2A O2 84.5(9) . 6_655 ?
O11A Mn2A O2 84.5(9) 2_545 5_656 ?
O11A Mn2A O2 129.4(9) 2_545 6_655 ?
O11A Mn2A O2 129.4(9) . 5_656 ?
O11A Mn2A O8 51.8(11) . 2_545 ?
O11A Mn2A O8 51.8(11) 2_545 . ?
O11A Mn2A O8 132.4(12) 2_545 2_545 ?
O11A Mn2A O8 132.4(12) . . ?
O11A Mn2A O11A 99(2) . 2_545 ?
Mn1 O10 H10A 127.1 7_665 . ?
Mn1 O10 H10B 127.9 7_665 . ?
H10A O10 H10B 105.0 . . ?
C32 O8A Mn2 126.4(10) . 5_656 ?
C29 C32 Mn1 155.2(7) . 7_665 ?
O8A C32 C29 116.6(10) . . ?
O8A C32 Mn1 88.2(10) . 7_665 ?
O8A C32 O7A 119.5(14) . . ?
O7A C32 C29 123.4(10) . . ?
O7A C32 Mn1 32.0(8) . 7_665 ?
Mn1 O7 Mn1 20.57(17) 7_665 6_655 ?
C32A O7 Mn1 89.4(11) . 7_665 ?
C32A O7 Mn1 101.4(11) . 6_655 ?
C29 C32A Mn1 164.5(11) . 7_665 ?
O8 C32A C29 101.5(11) . . ?
O8 C32A Mn1 65.8(11) . 7_665 ?
O8 C32A O7 126.1(17) . . ?
O7 C32A C29 132.0(13) . . ?
O7 C32A Mn1 60.3(9) . 7_665 ?
Mn1 O7A Mn1 20.27(19) 7_665 6_655 ?
C32 O7A Mn1 127.7(12) . 6_655 ?
C32 O7A Mn1 123.3(12) . 7_665 ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
