# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_w
_audit_block_doi                 10.5517/ccdc.csd.cc1prd50
_database_code_depnum_ccdc_archive 'CCDC 1571612'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7RA12150D 2018
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H20 Cu6 Mo5 N18 O23'
_chemical_formula_weight         1645.46

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6830 0.6860 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.837(4)
_cell_length_b                   17.886(5)
_cell_length_c                   23.754(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7578(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5989
_cell_measurement_theta_min      5.126
_cell_measurement_theta_max      52.167

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.884
_exptl_crystal_F_000             6285
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_absorpt_coefficient_mu    4.996
_shelx_estimated_absorpt_T_min   0.420
_shelx_estimated_absorpt_T_max   0.450
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       Omig
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            43759
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_av_R_equivalents  0.2227
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.138
_diffrn_reflns_theta_max         25.033
_diffrn_reflns_theta_full        25.033
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7002
_reflns_number_gt                4877
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0030P)²+266.6592P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7002
_refine_ls_number_parameters     578
_refine_ls_number_restraints     387
_refine_ls_R_factor_all          0.1258
_refine_ls_R_factor_gt           0.0815
_refine_ls_wR_factor_ref         0.1602
_refine_ls_wR_factor_gt          0.1413
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mo1 Mo -0.00238(8) 0.23024(8) 0.46314(6) 0.0133(3) Uani 1 1 d . U . . .
Mo2 Mo 0.01918(7) 0.24851(8) 0.28387(6) 0.0131(3) Uani 1 1 d . U . . .
Mo3 Mo 0.08468(8) 0.38058(8) 0.37667(6) 0.0143(3) Uani 1 1 d . U . . .
Mo4 Mo -0.10332(7) 0.34816(7) 0.36709(7) 0.0151(3) Uani 1 1 d . U . . .
Mo5 Mo -0.14251(8) 0.16615(8) 0.36915(7) 0.0184(3) Uani 1 1 d . U . . .
Cu1 Cu 0.20226(10) 0.70603(10) 0.43584(8) 0.0104(4) Uani 1 1 d . U . . .
Cu2 Cu 0.18232(10) 0.19661(10) 0.54740(8) 0.0084(4) Uani 1 1 d D U . . .
Cu3 Cu 0.23638(10) 0.37022(10) 0.49658(8) 0.0098(4) Uani 1 1 d D U . . .
Cu4 Cu -0.05177(10) 0.45683(10) 0.18809(8) 0.0103(4) Uani 1 1 d . U . . .
Cu5 Cu 0.04522(10) 0.06703(10) 0.19698(8) 0.0091(4) Uani 1 1 d . U . . .
Cu6 Cu 0.12112(10) 0.50493(10) 0.24301(8) 0.0094(4) Uani 1 1 d . U . . .
O1W O 0.3148(7) 0.6804(7) 0.3885(6) 0.030(3) Uani 1 1 d . U . . .
H1WB H 0.3404 0.7265 0.3809 0.046 Uiso 1 1 d R U . . .
H1WC H 0.3459 0.6491 0.4116 0.046 Uiso 1 1 d R U . . .
O1 O -0.1406(6) 0.2634(6) 0.4104(5) 0.023(3) Uani 1 1 d . U . . .
O2W O -0.0667(7) 0.5604(7) 0.1311(6) 0.030(3) Uani 1 1 d . U . . .
H2WB H -0.0930 0.5987 0.1514 0.045 Uiso 1 1 d R U . . .
H2WC H -0.0182 0.5786 0.1202 0.045 Uiso 1 1 d R U . . .
O2 O -0.0700(6) 0.2393(6) 0.3195(5) 0.017(3) Uani 1 1 d . U . . .
O3 O 0.0050(6) 0.3164(6) 0.4241(5) 0.018(3) Uani 1 1 d . U . . .
O3W O 0.7394(14) 0.2166(15) 0.7318(11) 0.132(10) Uani 1 1 d . U . . .
H3WA H 0.7706 0.2552 0.7474 0.198 Uiso 1 1 d R U . . .
H3WB H 0.7211 0.1852 0.7616 0.198 Uiso 1 1 d R U . . .
O4 O -0.0949(7) 0.0920(6) 0.3270(5) 0.027(3) Uani 1 1 d . U . . .
O5 O -0.0162(6) 0.3771(6) 0.3280(5) 0.023(3) Uani 1 1 d . U . . .
O6 O 0.0944(6) 0.2796(7) 0.3314(5) 0.025(3) Uani 1 1 d . U . . .
O7 O -0.0361(6) 0.1562(6) 0.4184(5) 0.019(3) Uani 1 1 d . U . . .
O8 O 0.1528(6) 0.3515(7) 0.4221(6) 0.028(3) Uani 1 1 d . U . . .
O9 O 0.0434(6) 0.1582(6) 0.2654(5) 0.023(3) Uani 1 1 d . U . . .
O10 O -0.1832(6) 0.1139(6) 0.4218(6) 0.024(3) Uani 1 1 d . U . . .
O11 O -0.1721(6) 0.3607(7) 0.3183(6) 0.032(3) Uani 1 1 d . U . . .
O12 O 0.1381(7) 0.4198(7) 0.3192(6) 0.033(3) Uani 1 1 d . U . . .
O13 O -0.0544(7) 0.2426(7) 0.5217(6) 0.034(3) Uani 1 1 d . U . . .
O14 O 0.0863(6) 0.2035(6) 0.4838(5) 0.021(3) Uani 1 1 d . U . . .
O15 O -0.2179(7) 0.1856(7) 0.3263(6) 0.034(3) Uani 1 1 d . U . . .
O16 O 0.0523(7) 0.4656(7) 0.4079(7) 0.041(4) Uani 1 1 d . U . . .
O17 O -0.1193(7) 0.4165(7) 0.4148(6) 0.032(3) Uani 1 1 d . U . . .
O18 O 0.0108(7) 0.2965(7) 0.2239(6) 0.032(3) Uani 1 1 d . U . . .
O19 O 0.0067(5) 0.4930(5) 0.2538(4) 0.008(2) Uani 1 1 d . U . . .
H19A H 0.0109 0.4467 0.2818 0.009 Uiso 1 1 d R U . . .
O20 O 0.2561(5) 0.2563(5) 0.5031(4) 0.005(2) Uani 1 1 d D U . . .
H20A H 0.2904 0.2615 0.5282 0.006 Uiso 1 1 d DR U . . .
N1 N -0.1112(7) 0.3982(7) 0.1322(6) 0.013(3) Uani 1 1 d . U . . .
N2 N -0.1878(7) 0.3700(7) 0.0627(6) 0.017(3) Uani 1 1 d . U . . .
N3 N -0.1773(7) 0.3066(7) 0.0940(6) 0.012(3) Uani 1 1 d . U . . .
N4 N 0.1464(7) 0.6539(7) 0.3736(6) 0.013(3) Uani 1 1 d . U . . .
N5 N 0.0541(8) 0.6011(7) 0.3290(6) 0.016(3) Uani 1 1 d . U . . .
N6 N 0.1197(7) 0.5821(7) 0.3022(5) 0.010(3) Uani 1 1 d . U . . .
N7 N 0.2338(7) 0.4876(7) 0.4975(6) 0.010(3) Uani 1 1 d . U . . .
N8 N 0.2191(6) 0.6070(6) 0.4736(5) 0.009(3) Uani 1 1 d . U . . .
N9 N 0.2719(6) 0.6041(6) 0.5171(5) 0.007(3) Uani 1 1 d . U . . .
N10 N 0.0962(7) 0.1210(7) 0.1336(6) 0.012(3) Uani 1 1 d . U . . .
N11 N 0.1491(6) 0.2101(6) 0.0824(5) 0.006(3) Uani 1 1 d . U . . .
N12 N 0.1605(7) 0.1415(7) 0.0558(5) 0.011(3) Uani 1 1 d . U . . .
N13 N 0.2377(7) 0.5019(7) 0.2411(5) 0.010(3) Uani 1 1 d . U . . .
N14 N 0.3572(7) 0.5273(7) 0.2231(6) 0.010(3) Uani 1 1 d . U . . .
N15 N 0.3548(7) 0.4841(7) 0.2710(6) 0.012(3) Uani 1 1 d . U . . .
N16 N 0.1305(6) 0.3623(6) 0.1062(5) 0.008(3) Uani 1 1 d . U . . .
N17 N 0.1116(6) 0.4332(7) 0.1813(5) 0.010(3) Uani 1 1 d . U . . .
N18 N 0.0453(6) 0.4244(6) 0.1537(5) 0.007(3) Uani 1 1 d . U . . .
C1 C -0.1490(8) 0.4236(9) 0.0868(7) 0.015(4) Uani 1 1 d . U . . .
H1A H -0.1477 0.4729 0.0742 0.018 Uiso 1 1 calc R U . . .
C2 C -0.1311(8) 0.3250(8) 0.1354(7) 0.013(3) Uani 1 1 d . U . . .
H2A H -0.1145 0.2921 0.1631 0.015 Uiso 1 1 calc R U . . .
C3 C 0.0714(8) 0.6448(8) 0.3724(7) 0.012(3) Uani 1 1 d . U . . .
H3A H 0.0375 0.6656 0.3977 0.015 Uiso 1 1 calc R U . . .
C4 C 0.1733(8) 0.6142(8) 0.3309(7) 0.012(3) Uani 1 1 d . U . . .
H4A H 0.2241 0.6097 0.3225 0.015 Uiso 1 1 calc R U . . .
C5 C 0.1979(8) 0.5375(8) 0.4638(7) 0.013(3) Uani 1 1 d . U . . .
H5A H 0.1625 0.5242 0.4368 0.016 Uiso 1 1 calc R U . . .
C6 C 0.2793(9) 0.5309(8) 0.5296(7) 0.013(3) Uani 1 1 d . U . . .
H6A H 0.3117 0.5124 0.5569 0.016 Uiso 1 1 calc R U . . .
C7 C 0.1094(8) 0.1950(9) 0.1279(7) 0.015(3) Uani 1 1 d . U . . .
H7A H 0.0926 0.2311 0.1531 0.018 Uiso 1 1 calc R U . . .
C8 C 0.1275(9) 0.0910(9) 0.0874(7) 0.017(4) Uani 1 1 d . U . . .
H8A H 0.1259 0.0403 0.0788 0.021 Uiso 1 1 calc R U . . .
C9 C 0.2863(9) 0.5358(9) 0.2066(7) 0.018(4) Uani 1 1 d . U . . .
H9A H 0.2721 0.5624 0.1747 0.021 Uiso 1 1 calc R U . . .
C10 C 0.2827(8) 0.4713(8) 0.2805(7) 0.011(3) Uani 1 1 d . U . . .
H10A H 0.2650 0.4440 0.3110 0.013 Uiso 1 1 calc R U . . .
C11 C 0.1619(8) 0.3960(8) 0.1514(7) 0.013(3) Uani 1 1 d . U . . .
H11A H 0.2126 0.3934 0.1604 0.015 Uiso 1 1 calc R U . . .
C12 C 0.0578(8) 0.3824(8) 0.1090(7) 0.012(3) Uani 1 1 d . U . . .
H12A H 0.0215 0.3686 0.0829 0.014 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 O13 1.688(13) . ?
Mo1 O14 1.723(11) . ?
Mo1 O3 1.802(11) . ?
Mo1 O7 1.802(11) . ?
Mo2 O18 1.670(13) . ?
Mo2 O9 1.729(11) . ?
Mo2 O2 1.809(11) . ?
Mo2 O6 1.839(12) . ?
Mo2 O5 2.606(12) . ?
Mo2 Mo3 3.436(2) . ?
Mo3 O8 1.707(11) . ?
Mo3 O16 1.788(13) . ?
Mo3 O12 1.807(13) . ?
Mo3 O6 2.109(12) . ?
Mo3 O5 2.140(12) . ?
Mo3 O3 2.148(11) . ?
Mo3 Mo4 3.411(2) . ?
Mo4 O17 1.690(12) . ?
Mo4 O11 1.702(12) . ?
Mo4 O5 1.882(11) . ?
Mo4 O1 1.949(11) . ?
Mo4 O2 2.327(11) . ?
Mo4 O3 2.427(11) . ?
Mo4 Mo5 3.330(2) . ?
Mo5 O15 1.721(12) . ?
Mo5 O10 1.722(12) . ?
Mo5 O4 1.865(12) . ?
Mo5 O1 1.996(11) . ?
Mo5 O2 2.185(11) . ?
Mo5 O7 2.236(11) . ?
Cu1 O20 1.979(10) 7_665 ?
Cu1 N3 1.984(13) 4 ?
Cu1 N8 2.007(12) . ?
Cu1 N4 2.011(13) . ?
Cu1 O1W 2.346(12) . ?
Cu1 Cu2 3.360(3) 7_665 ?
Cu1 Cu3 3.450(3) 7_665 ?
Cu2 N11 1.957(12) 8_566 ?
Cu2 N16 1.980(12) 8_566 ?
Cu2 N9 1.981(12) 7_655 ?
Cu2 O20 1.994(9) . ?
Cu2 O14 2.288(11) . ?
Cu2 Cu1 3.360(3) 7_655 ?
Cu2 Cu3 3.468(3) . ?
Cu2 H20A 2.2961 . ?
Cu3 N2 1.952(14) 6_656 ?
Cu3 N12 1.963(12) 8_566 ?
Cu3 O20 2.074(8) . ?
Cu3 N7 2.100(12) . ?
Cu3 O8 2.337(12) . ?
Cu3 O10 2.428(12) 3_556 ?
Cu3 Cu1 3.450(3) 7_655 ?
Cu3 H20A 2.2971 . ?
Cu4 O19 1.987(10) . ?
Cu4 N15 1.990(12) 6_556 ?
Cu4 N1 1.997(13) . ?
Cu4 N18 2.001(12) . ?
Cu4 O2W 2.310(12) . ?
Cu4 Cu5 3.369(3) 4 ?
Cu4 Cu6 3.457(3) . ?
Cu5 N5 1.972(14) 4_545 ?
Cu5 N14 1.980(12) 7_655 ?
Cu5 O19 1.995(10) 4_545 ?
Cu5 N10 2.008(13) . ?
Cu5 O9 2.302(12) . ?
Cu5 Cu4 3.369(3) 4_545 ?
Cu5 Cu6 3.474(3) 4_545 ?
Cu6 N17 1.956(13) . ?
Cu6 N6 1.971(12) . ?
Cu6 O19 2.067(9) . ?
Cu6 N13 2.080(12) . ?
Cu6 O4 2.327(12) 4 ?
Cu6 O12 2.384(12) . ?
Cu6 Cu5 3.474(3) 4 ?
O1W H1WB 0.9603 . ?
O1W H1WC 0.9600 . ?
O2W H2WB 0.9599 . ?
O2W H2WC 0.9600 . ?
O3W H3WA 0.9600 . ?
O3W H3WB 0.9600 . ?
O4 Cu6 2.327(12) 4_545 ?
O10 Cu3 2.428(12) 3_456 ?
O19 Cu5 1.995(10) 4 ?
O19 H19A 1.0639 . ?
O20 Cu1 1.979(10) 7_655 ?
O20 H20A 0.8597 . ?
N1 C1 1.35(2) . ?
N1 C2 1.359(19) . ?
N2 C1 1.31(2) . ?
N2 N3 1.368(17) . ?
N2 Cu3 1.952(14) 6_556 ?
N3 C2 1.326(19) . ?
N3 Cu1 1.984(13) 4_545 ?
N4 C4 1.33(2) . ?
N4 C3 1.347(19) . ?
N5 C3 1.33(2) . ?
N5 N6 1.376(18) . ?
N5 Cu5 1.972(14) 4 ?
N6 C4 1.307(19) . ?
N7 C6 1.356(19) . ?
N7 C5 1.36(2) . ?
N8 C5 1.320(19) . ?
N8 N9 1.401(17) . ?
N9 C6 1.348(18) . ?
N9 Cu2 1.981(12) 7_665 ?
N10 C8 1.34(2) . ?
N10 C7 1.351(19) . ?
N11 C7 1.32(2) . ?
N11 N12 1.396(16) . ?
N11 Cu2 1.957(12) 8_565 ?
N12 C8 1.31(2) . ?
N12 Cu3 1.963(12) 8_565 ?
N13 C9 1.34(2) . ?
N13 C10 1.349(19) . ?
N14 C9 1.334(19) . ?
N14 N15 1.376(18) . ?
N14 Cu5 1.979(12) 7_665 ?
N15 C10 1.325(18) . ?
N15 Cu4 1.990(12) 6_656 ?
N16 C12 1.346(18) . ?
N16 C11 1.35(2) . ?
N16 Cu2 1.980(12) 8_565 ?
N17 C11 1.324(19) . ?
N17 N18 1.361(16) . ?
N18 C12 1.320(19) . ?
C1 H1A 0.9300 . ?
C2 H2A 0.9300 . ?
C3 H3A 0.9300 . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9300 . ?
C8 H8A 0.9300 . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C12 H12A 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
O13 Mo1 O14 107.8(6) . . ?
O13 Mo1 O3 110.6(6) . . ?
O14 Mo1 O3 108.5(5) . . ?
O13 Mo1 O7 113.5(6) . . ?
O14 Mo1 O7 105.7(5) . . ?
O3 Mo1 O7 110.4(5) . . ?
O18 Mo2 O9 106.6(6) . . ?
O18 Mo2 O2 111.6(6) . . ?
O9 Mo2 O2 104.7(5) . . ?
O18 Mo2 O6 115.7(6) . . ?
O9 Mo2 O6 104.9(5) . . ?
O2 Mo2 O6 112.4(5) . . ?
O18 Mo2 O5 82.4(5) . . ?
O9 Mo2 O5 171.0(5) . . ?
O2 Mo2 O5 71.2(4) . . ?
O6 Mo2 O5 70.3(4) . . ?
O18 Mo2 Mo3 103.0(4) . . ?
O9 Mo2 Mo3 136.1(4) . . ?
O2 Mo2 Mo3 93.5(4) . . ?
O6 Mo2 Mo3 31.8(4) . . ?
O5 Mo2 Mo3 38.5(3) . . ?
O8 Mo3 O16 103.1(6) . . ?
O8 Mo3 O12 102.7(6) . . ?
O16 Mo3 O12 98.8(7) . . ?
O8 Mo3 O6 90.2(5) . . ?
O16 Mo3 O6 165.1(5) . . ?
O12 Mo3 O6 84.4(6) . . ?
O8 Mo3 O5 158.7(5) . . ?
O16 Mo3 O5 88.7(6) . . ?
O12 Mo3 O5 92.7(5) . . ?
O6 Mo3 O5 76.6(4) . . ?
O8 Mo3 O3 88.6(5) . . ?
O16 Mo3 O3 91.4(6) . . ?
O12 Mo3 O3 162.5(6) . . ?
O6 Mo3 O3 82.2(5) . . ?
O5 Mo3 O3 73.2(4) . . ?
O8 Mo3 Mo4 133.7(4) . . ?
O16 Mo3 Mo4 81.7(4) . . ?
O12 Mo3 Mo4 122.3(4) . . ?
O6 Mo3 Mo4 84.3(3) . . ?
O5 Mo3 Mo4 29.8(3) . . ?
O3 Mo3 Mo4 45.0(3) . . ?
O8 Mo3 Mo2 116.0(4) . . ?
O16 Mo3 Mo2 137.8(4) . . ?
O12 Mo3 Mo2 87.8(5) . . ?
O6 Mo3 Mo2 27.4(3) . . ?
O5 Mo3 Mo2 49.3(3) . . ?
O3 Mo3 Mo2 75.2(3) . . ?
Mo4 Mo3 Mo2 60.39(4) . . ?
O17 Mo4 O11 103.8(6) . . ?
O17 Mo4 O5 105.7(6) . . ?
O11 Mo4 O5 102.9(6) . . ?
O17 Mo4 O1 98.7(5) . . ?
O11 Mo4 O1 102.4(6) . . ?
O5 Mo4 O1 139.1(5) . . ?
O17 Mo4 O2 166.6(5) . . ?
O11 Mo4 O2 87.9(5) . . ?
O5 Mo4 O2 77.3(5) . . ?
O1 Mo4 O2 72.1(4) . . ?
O17 Mo4 O3 85.9(5) . . ?
O11 Mo4 O3 169.9(5) . . ?
O5 Mo4 O3 71.5(4) . . ?
O1 Mo4 O3 78.2(4) . . ?
O2 Mo4 O3 82.6(4) . . ?
O17 Mo4 Mo5 131.4(4) . . ?
O11 Mo4 Mo5 89.3(4) . . ?
O5 Mo4 Mo5 116.7(4) . . ?
O1 Mo4 Mo5 32.9(3) . . ?
O2 Mo4 Mo5 40.8(3) . . ?
O3 Mo4 Mo5 86.0(3) . . ?
O17 Mo4 Mo3 89.9(4) . . ?
O11 Mo4 Mo3 137.0(4) . . ?
O5 Mo4 Mo3 34.4(4) . . ?
O1 Mo4 Mo3 115.6(4) . . ?
O2 Mo4 Mo3 85.6(3) . . ?
O3 Mo4 Mo3 38.8(3) . . ?
Mo5 Mo4 Mo3 111.82(5) . . ?
O15 Mo5 O10 102.1(6) . . ?
O15 Mo5 O4 100.5(6) . . ?
O10 Mo5 O4 101.3(5) . . ?
O15 Mo5 O1 97.3(6) . . ?
O10 Mo5 O1 97.1(5) . . ?
O4 Mo5 O1 151.0(5) . . ?
O15 Mo5 O2 91.3(5) . . ?
O10 Mo5 O2 165.1(5) . . ?
O4 Mo5 O2 82.4(5) . . ?
O1 Mo5 O2 74.5(4) . . ?
O15 Mo5 O7 171.1(5) . . ?
O10 Mo5 O7 86.2(5) . . ?
O4 Mo5 O7 80.6(5) . . ?
O1 Mo5 O7 78.4(4) . . ?
O2 Mo5 O7 80.1(4) . . ?
O15 Mo5 Mo4 87.6(4) . . ?
O10 Mo5 Mo4 129.0(4) . . ?
O4 Mo5 Mo4 126.3(4) . . ?
O1 Mo5 Mo4 32.0(3) . . ?
O2 Mo5 Mo4 44.1(3) . . ?
O7 Mo5 Mo4 84.7(3) . . ?
O20 Cu1 N3 87.8(4) 7_665 4 ?
O20 Cu1 N8 89.1(4) 7_665 . ?
N3 Cu1 N8 173.2(5) 4 . ?
O20 Cu1 N4 171.9(5) 7_665 . ?
N3 Cu1 N4 92.7(5) 4 . ?
N8 Cu1 N4 89.6(5) . . ?
O20 Cu1 O1W 98.9(4) 7_665 . ?
N3 Cu1 O1W 101.4(5) 4 . ?
N8 Cu1 O1W 85.0(5) . . ?
N4 Cu1 O1W 88.9(5) . . ?
O20 Cu1 Cu2 32.4(2) 7_665 7_665 ?
N3 Cu1 Cu2 117.7(4) 4 7_665 ?
N8 Cu1 Cu2 60.8(4) . 7_665 ?
N4 Cu1 Cu2 149.3(4) . 7_665 ?
O1W Cu1 Cu2 81.0(3) . 7_665 ?
O20 Cu1 Cu3 32.5(2) 7_665 7_665 ?
N3 Cu1 Cu3 56.5(4) 4 7_665 ?
N8 Cu1 Cu3 121.1(4) . 7_665 ?
N4 Cu1 Cu3 149.2(4) . 7_665 ?
O1W Cu1 Cu3 95.5(3) . 7_665 ?
Cu2 Cu1 Cu3 61.22(5) 7_665 7_665 ?
N11 Cu2 N16 90.7(5) 8_566 8_566 ?
N11 Cu2 N9 172.7(5) 8_566 7_655 ?
N16 Cu2 N9 90.2(5) 8_566 7_655 ?
N11 Cu2 O20 88.2(4) 8_566 . ?
N16 Cu2 O20 164.9(5) 8_566 . ?
N9 Cu2 O20 89.1(4) 7_655 . ?
N11 Cu2 O14 90.5(5) 8_566 . ?
N16 Cu2 O14 98.3(5) 8_566 . ?
N9 Cu2 O14 96.5(5) 7_655 . ?
O20 Cu2 O14 96.7(4) . . ?
N11 Cu2 Cu1 118.6(4) 8_566 7_655 ?
N16 Cu2 Cu1 150.4(3) 8_566 7_655 ?
N9 Cu2 Cu1 60.2(4) 7_655 7_655 ?
O20 Cu2 Cu1 32.1(3) . 7_655 ?
O14 Cu2 Cu1 86.3(3) . 7_655 ?
N11 Cu2 Cu3 57.9(4) 8_566 . ?
N16 Cu2 Cu3 148.5(4) 8_566 . ?
N9 Cu2 Cu3 120.5(4) 7_655 . ?
O20 Cu2 Cu3 32.2(2) . . ?
O14 Cu2 Cu3 86.0(3) . . ?
Cu1 Cu2 Cu3 60.67(5) 7_655 . ?
N11 Cu2 H20A 84.7 8_566 . ?
N16 Cu2 H20A 143.3 8_566 . ?
N9 Cu2 H20A 90.2 7_655 . ?
O20 Cu2 H20A 21.7 . . ?
O14 Cu2 H20A 118.1 . . ?
Cu1 Cu2 H20A 45.9 7_655 . ?
Cu3 Cu2 H20A 41.0 . . ?
N2 Cu3 N12 173.8(5) 6_656 8_566 ?
N2 Cu3 O20 86.3(5) 6_656 . ?
N12 Cu3 O20 87.6(4) 8_566 . ?
N2 Cu3 N7 91.4(5) 6_656 . ?
N12 Cu3 N7 94.8(5) 8_566 . ?
O20 Cu3 N7 170.1(4) . . ?
N2 Cu3 O8 84.0(5) 6_656 . ?
N12 Cu3 O8 95.0(5) 8_566 . ?
O20 Cu3 O8 91.4(4) . . ?
N7 Cu3 O8 97.9(5) . . ?
N2 Cu3 O10 99.6(5) 6_656 3_556 ?
N12 Cu3 O10 81.3(5) 8_566 3_556 ?
O20 Cu3 O10 87.4(4) . 3_556 ?
N7 Cu3 O10 83.5(4) . 3_556 ?
O8 Cu3 O10 176.1(4) . 3_556 ?
N2 Cu3 Cu1 58.5(4) 6_656 7_655 ?
N12 Cu3 Cu1 115.3(4) 8_566 7_655 ?
O20 Cu3 Cu1 30.8(3) . 7_655 ?
N7 Cu3 Cu1 149.6(4) . 7_655 ?
O8 Cu3 Cu1 76.3(3) . 7_655 ?
O10 Cu3 Cu1 104.2(3) 3_556 7_655 ?
N2 Cu3 Cu2 116.2(4) 6_656 . ?
N12 Cu3 Cu2 57.6(4) 8_566 . ?
O20 Cu3 Cu2 30.8(2) . . ?
N7 Cu3 Cu2 152.3(4) . . ?
O8 Cu3 Cu2 87.6(3) . . ?
O10 Cu3 Cu2 89.5(3) 3_556 . ?
Cu1 Cu3 Cu2 58.11(5) 7_655 . ?
N2 Cu3 H20A 86.8 6_656 . ?
N12 Cu3 H20A 88.0 8_566 . ?
O20 Cu3 H20A 21.9 . . ?
N7 Cu3 H20A 148.4 . . ?
O8 Cu3 H20A 113.2 . . ?
O10 Cu3 H20A 65.8 3_556 . ?
Cu1 Cu3 H20A 44.2 7_655 . ?
Cu2 Cu3 H20A 41.0 . . ?
O19 Cu4 N15 88.7(5) . 6_556 ?
O19 Cu4 N1 166.6(5) . . ?
N15 Cu4 N1 90.5(5) 6_556 . ?
O19 Cu4 N18 87.8(4) . . ?
N15 Cu4 N18 174.5(5) 6_556 . ?
N1 Cu4 N18 92.0(5) . . ?
O19 Cu4 O2W 105.1(4) . . ?
N15 Cu4 O2W 89.6(5) 6_556 . ?
N1 Cu4 O2W 88.3(5) . . ?
N18 Cu4 O2W 95.3(5) . . ?
O19 Cu4 Cu5 32.3(3) . 4 ?
N15 Cu4 Cu5 59.3(4) 6_556 4 ?
N1 Cu4 Cu5 149.8(4) . 4 ?
N18 Cu4 Cu5 118.1(4) . 4 ?
O2W Cu4 Cu5 90.5(3) . 4 ?
O19 Cu4 Cu6 32.2(3) . . ?
N15 Cu4 Cu6 120.1(4) 6_556 . ?
N1 Cu4 Cu6 148.8(4) . . ?
N18 Cu4 Cu6 56.9(4) . . ?
O2W Cu4 Cu6 97.1(3) . . ?
Cu5 Cu4 Cu6 61.17(5) 4 . ?
N5 Cu5 N14 176.9(5) 4_545 7_655 ?
N5 Cu5 O19 88.3(5) 4_545 4_545 ?
N14 Cu5 O19 89.2(5) 7_655 4_545 ?
N5 Cu5 N10 91.3(5) 4_545 . ?
N14 Cu5 N10 90.6(5) 7_655 . ?
O19 Cu5 N10 165.8(5) 4_545 . ?
N5 Cu5 O9 89.4(5) 4_545 . ?
N14 Cu5 O9 92.6(5) 7_655 . ?
O19 Cu5 O9 92.9(4) 4_545 . ?
N10 Cu5 O9 101.3(5) . . ?
N5 Cu5 Cu4 117.8(4) 4_545 4_545 ?
N14 Cu5 Cu4 60.4(4) 7_655 4_545 ?
O19 Cu5 Cu4 32.1(3) 4_545 4_545 ?
N10 Cu5 Cu4 150.9(4) . 4_545 ?
O9 Cu5 Cu4 81.0(3) . 4_545 ?
N5 Cu5 Cu6 57.3(4) 4_545 4_545 ?
N14 Cu5 Cu6 120.5(4) 7_655 4_545 ?
O19 Cu5 Cu6 31.8(3) 4_545 4_545 ?
N10 Cu5 Cu6 148.1(4) . 4_545 ?
O9 Cu5 Cu6 85.7(3) . 4_545 ?
Cu4 Cu5 Cu6 60.67(5) 4_545 4_545 ?
N17 Cu6 N6 173.4(5) . . ?
N17 Cu6 O19 86.5(4) . . ?
N6 Cu6 O19 88.4(4) . . ?
N17 Cu6 N13 93.1(5) . . ?
N6 Cu6 N13 92.7(5) . . ?
O19 Cu6 N13 170.5(4) . . ?
N17 Cu6 O4 83.4(5) . 4 ?
N6 Cu6 O4 92.2(5) . 4 ?
O19 Cu6 O4 87.7(4) . 4 ?
N13 Cu6 O4 101.7(5) . 4 ?
N17 Cu6 O12 99.3(5) . . ?
N6 Cu6 O12 84.7(5) . . ?
O19 Cu6 O12 88.0(4) . . ?
N13 Cu6 O12 82.7(4) . . ?
O4 Cu6 O12 174.8(5) 4 . ?
N17 Cu6 Cu4 58.4(3) . . ?
N6 Cu6 Cu4 115.6(4) . . ?
O19 Cu6 Cu4 30.8(3) . . ?
N13 Cu6 Cu4 151.2(4) . . ?
O4 Cu6 Cu4 73.6(3) 4 . ?
O12 Cu6 Cu4 103.9(3) . . ?
N17 Cu6 Cu5 116.3(3) . 4 ?
N6 Cu6 Cu5 58.2(3) . 4 ?
O19 Cu6 Cu5 30.6(3) . 4 ?
N13 Cu6 Cu5 150.6(4) . 4 ?
O4 Cu6 Cu5 84.7(3) 4 4 ?
O12 Cu6 Cu5 90.1(3) . 4 ?
Cu4 Cu6 Cu5 58.17(5) . 4 ?
Cu1 O1W H1WB 109.1 . . ?
Cu1 O1W H1WC 109.5 . . ?
H1WB O1W H1WC 109.5 . . ?
Mo4 O1 Mo5 115.1(6) . . ?
Cu4 O2W H2WB 109.6 . . ?
Cu4 O2W H2WC 109.1 . . ?
H2WB O2W H2WC 109.5 . . ?
Mo2 O2 Mo5 145.8(6) . . ?
Mo2 O2 Mo4 112.1(5) . . ?
Mo5 O2 Mo4 95.1(4) . . ?
Mo1 O3 Mo3 140.8(6) . . ?
Mo1 O3 Mo4 115.4(5) . . ?
Mo3 O3 Mo4 96.2(4) . . ?
H3WA O3W H3WB 109.5 . . ?
Mo5 O4 Cu6 140.2(6) . 4_545 ?
Mo4 O5 Mo3 115.8(6) . . ?
Mo4 O5 Mo2 98.9(5) . . ?
Mo3 O5 Mo2 92.2(4) . . ?
Mo2 O6 Mo3 120.8(6) . . ?
Mo1 O7 Mo5 122.2(5) . . ?
Mo3 O8 Cu3 152.8(7) . . ?
Mo2 O9 Cu5 147.6(7) . . ?
Mo5 O10 Cu3 140.0(6) . 3_456 ?
Mo3 O12 Cu6 139.0(6) . . ?
Mo1 O14 Cu2 152.9(7) . . ?
Cu4 O19 Cu5 115.6(5) . 4 ?
Cu4 O19 Cu6 117.0(5) . . ?
Cu5 O19 Cu6 117.6(5) 4 . ?
Cu4 O19 H19A 105.9 . . ?
Cu5 O19 H19A 100.6 4 . ?
Cu6 O19 H19A 95.1 . . ?
Cu1 O20 Cu2 115.5(4) 7_655 . ?
Cu1 O20 Cu3 116.7(4) 7_655 . ?
Cu2 O20 Cu3 117.0(4) . . ?
Cu1 O20 H20A 110.0 7_655 . ?
Cu2 O20 H20A 99.4 . . ?
Cu3 O20 H20A 93.8 . . ?
C1 N1 C2 103.9(13) . . ?
C1 N1 Cu4 128.3(10) . . ?
C2 N1 Cu4 127.3(11) . . ?
C1 N2 N3 107.2(13) . . ?
C1 N2 Cu3 132.7(11) . 6_556 ?
N3 N2 Cu3 119.2(10) . 6_556 ?
C2 N3 N2 106.5(12) . . ?
C2 N3 Cu1 129.0(10) . 4_545 ?
N2 N3 Cu1 121.8(10) . 4_545 ?
C4 N4 C3 106.1(13) . . ?
C4 N4 Cu1 129.0(10) . . ?
C3 N4 Cu1 124.3(11) . . ?
C3 N5 N6 107.8(13) . . ?
C3 N5 Cu5 129.3(11) . 4 ?
N6 N5 Cu5 122.9(10) . 4 ?
C4 N6 N5 105.8(12) . . ?
C4 N6 Cu6 132.1(10) . . ?
N5 N6 Cu6 120.9(9) . . ?
C6 N7 C5 103.7(12) . . ?
C6 N7 Cu3 124.4(10) . . ?
C5 N7 Cu3 131.3(10) . . ?
C5 N8 N9 106.7(12) . . ?
C5 N8 Cu1 135.2(11) . . ?
N9 N8 Cu1 117.6(8) . . ?
C6 N9 N8 105.4(11) . . ?
C6 N9 Cu2 133.7(11) . 7_665 ?
N8 N9 Cu2 120.9(8) . 7_665 ?
C8 N10 C7 103.8(13) . . ?
C8 N10 Cu5 127.5(11) . . ?
C7 N10 Cu5 128.6(11) . . ?
C7 N11 N12 105.7(12) . . ?
C7 N11 Cu2 133.2(10) . 8_565 ?
N12 N11 Cu2 120.8(9) . 8_565 ?
C8 N12 N11 106.2(12) . . ?
C8 N12 Cu3 130.2(11) . 8_565 ?
N11 N12 Cu3 121.3(9) . 8_565 ?
C9 N13 C10 102.8(12) . . ?
C9 N13 Cu6 130.5(11) . . ?
C10 N13 Cu6 126.2(10) . . ?
C9 N14 N15 106.1(12) . . ?
C9 N14 Cu5 134.5(11) . 7_665 ?
N15 N14 Cu5 119.3(9) . 7_665 ?
C10 N15 N14 105.6(12) . . ?
C10 N15 Cu4 133.4(11) . 6_656 ?
N14 N15 Cu4 121.0(9) . 6_656 ?
C12 N16 C11 104.0(13) . . ?
C12 N16 Cu2 128.8(11) . 8_565 ?
C11 N16 Cu2 127.1(10) . 8_565 ?
C11 N17 N18 105.8(12) . . ?
C11 N17 Cu6 132.2(10) . . ?
N18 N17 Cu6 120.9(9) . . ?
C12 N18 N17 107.8(12) . . ?
C12 N18 Cu4 129.8(10) . . ?
N17 N18 Cu4 121.4(9) . . ?
N2 C1 N1 111.4(14) . . ?
N2 C1 H1A 124.3 . . ?
N1 C1 H1A 124.3 . . ?
N3 C2 N1 111.0(14) . . ?
N3 C2 H2A 124.5 . . ?
N1 C2 H2A 124.5 . . ?
N5 C3 N4 108.6(15) . . ?
N5 C3 H3A 125.7 . . ?
N4 C3 H3A 125.7 . . ?
N6 C4 N4 111.6(13) . . ?
N6 C4 H4A 124.2 . . ?
N4 C4 H4A 124.2 . . ?
N8 C5 N7 112.3(14) . . ?
N8 C5 H5A 123.8 . . ?
N7 C5 H5A 123.8 . . ?
N9 C6 N7 111.9(13) . . ?
N9 C6 H6A 124.1 . . ?
N7 C6 H6A 124.1 . . ?
N11 C7 N10 112.0(14) . . ?
N11 C7 H7A 124.0 . . ?
N10 C7 H7A 124.0 . . ?
N12 C8 N10 112.3(14) . . ?
N12 C8 H8A 123.9 . . ?
N10 C8 H8A 123.9 . . ?
N14 C9 N13 112.5(15) . . ?
N14 C9 H9A 123.7 . . ?
N13 C9 H9A 123.7 . . ?
N15 C10 N13 113.0(14) . . ?
N15 C10 H10A 123.5 . . ?
N13 C10 H10A 123.5 . . ?
N17 C11 N16 111.6(13) . . ?
N17 C11 H11A 124.2 . . ?
N16 C11 H11A 124.2 . . ?
N18 C12 N16 110.7(13) . . ?
N18 C12 H12A 124.6 . . ?
N16 C12 H12A 124.6 . . ?

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
O18 Mo2 O2 Mo5 141.8(11) . . . . ?
O9 Mo2 O2 Mo5 26.9(12) . . . . ?
O6 Mo2 O2 Mo5 -86.4(11) . . . . ?
O5 Mo2 O2 Mo5 -144.7(12) . . . . ?
Mo3 Mo2 O2 Mo5 -112.8(11) . . . . ?
O18 Mo2 O2 Mo4 -78.2(7) . . . . ?
O9 Mo2 O2 Mo4 166.9(6) . . . . ?
O6 Mo2 O2 Mo4 53.7(7) . . . . ?
O5 Mo2 O2 Mo4 -4.7(4) . . . . ?
Mo3 Mo2 O2 Mo4 27.3(5) . . . . ?
O13 Mo1 O3 Mo3 140.2(10) . . . . ?
O14 Mo1 O3 Mo3 22.1(11) . . . . ?
O7 Mo1 O3 Mo3 -93.3(10) . . . . ?
O13 Mo1 O3 Mo4 -79.1(7) . . . . ?
O14 Mo1 O3 Mo4 162.8(5) . . . . ?
O7 Mo1 O3 Mo4 47.4(7) . . . . ?
O15 Mo5 O4 Cu6 -22.0(11) . . . 4_545 ?
O10 Mo5 O4 Cu6 82.8(11) . . . 4_545 ?
O1 Mo5 O4 Cu6 -148.9(9) . . . 4_545 ?
O2 Mo5 O4 Cu6 -111.9(10) . . . 4_545 ?
O7 Mo5 O4 Cu6 167.0(11) . . . 4_545 ?
Mo4 Mo5 O4 Cu6 -116.7(9) . . . 4_545 ?
O17 Mo4 O5 Mo3 65.5(7) . . . . ?
O11 Mo4 O5 Mo3 174.2(6) . . . . ?
O1 Mo4 O5 Mo3 -58.9(10) . . . . ?
O2 Mo4 O5 Mo3 -101.0(6) . . . . ?
O3 Mo4 O5 Mo3 -14.6(5) . . . . ?
Mo5 Mo4 O5 Mo3 -90.1(6) . . . . ?
O17 Mo4 O5 Mo2 162.4(5) . . . . ?
O11 Mo4 O5 Mo2 -89.0(6) . . . . ?
O1 Mo4 O5 Mo2 38.0(9) . . . . ?
O2 Mo4 O5 Mo2 -4.1(4) . . . . ?
O3 Mo4 O5 Mo2 82.3(4) . . . . ?
Mo5 Mo4 O5 Mo2 6.8(5) . . . . ?
Mo3 Mo4 O5 Mo2 96.9(6) . . . . ?
O18 Mo2 O6 Mo3 72.5(9) . . . . ?
O9 Mo2 O6 Mo3 -170.5(7) . . . . ?
O2 Mo2 O6 Mo3 -57.3(8) . . . . ?
O5 Mo2 O6 Mo3 1.6(6) . . . . ?
O13 Mo1 O7 Mo5 70.5(9) . . . . ?
O14 Mo1 O7 Mo5 -171.5(6) . . . . ?
O3 Mo1 O7 Mo5 -54.4(8) . . . . ?
O16 Mo3 O8 Cu3 -14.4(17) . . . . ?
O12 Mo3 O8 Cu3 87.9(16) . . . . ?
O6 Mo3 O8 Cu3 172.3(16) . . . . ?
O5 Mo3 O8 Cu3 -136.6(14) . . . . ?
O3 Mo3 O8 Cu3 -105.5(16) . . . . ?
Mo4 Mo3 O8 Cu3 -105.4(15) . . . . ?
Mo2 Mo3 O8 Cu3 -178.3(13) . . . . ?
O18 Mo2 O9 Cu5 -21.2(13) . . . . ?
O2 Mo2 O9 Cu5 97.2(12) . . . . ?
O6 Mo2 O9 Cu5 -144.3(11) . . . . ?
Mo3 Mo2 O9 Cu5 -151.5(8) . . . . ?
O15 Mo5 O10 Cu3 -73.9(11) . . . 3_456 ?
O4 Mo5 O10 Cu3 -177.4(9) . . . 3_456 ?
O1 Mo5 O10 Cu3 25.2(10) . . . 3_456 ?
O2 Mo5 O10 Cu3 80(2) . . . 3_456 ?
O7 Mo5 O10 Cu3 103.0(10) . . . 3_456 ?
Mo4 Mo5 O10 Cu3 22.9(12) . . . 3_456 ?
O8 Mo3 O12 Cu6 -159.2(10) . . . . ?
O16 Mo3 O12 Cu6 -53.5(12) . . . . ?
O6 Mo3 O12 Cu6 111.9(11) . . . . ?
O5 Mo3 O12 Cu6 35.6(11) . . . . ?
O3 Mo3 O12 Cu6 71(2) . . . . ?
Mo4 Mo3 O12 Cu6 32.2(13) . . . . ?
Mo2 Mo3 O12 Cu6 84.6(10) . . . . ?
O13 Mo1 O14 Cu2 -23.3(16) . . . . ?
O3 Mo1 O14 Cu2 96.5(14) . . . . ?
O7 Mo1 O14 Cu2 -145.0(14) . . . . ?
C1 N2 N3 C2 -1.1(17) . . . . ?
Cu3 N2 N3 C2 -171.5(10) 6_556 . . . ?
C1 N2 N3 Cu1 -163.8(10) . . . 4_545 ?
Cu3 N2 N3 Cu1 25.8(16) 6_556 . . 4_545 ?
C3 N5 N6 C4 0.9(16) . . . . ?
Cu5 N5 N6 C4 -179.9(11) 4 . . . ?
C3 N5 N6 Cu6 170.1(10) . . . . ?
Cu5 N5 N6 Cu6 -10.6(16) 4 . . . ?
C5 N8 N9 C6 1.1(16) . . . . ?
Cu1 N8 N9 C6 -172.1(10) . . . . ?
C5 N8 N9 Cu2 -178.5(10) . . . 7_665 ?
Cu1 N8 N9 Cu2 8.4(13) . . . 7_665 ?
C7 N11 N12 C8 -0.5(16) . . . . ?
Cu2 N11 N12 C8 -175.5(10) 8_565 . . . ?
C7 N11 N12 Cu3 -164.8(10) . . . 8_565 ?
Cu2 N11 N12 Cu3 20.2(14) 8_565 . . 8_565 ?
C9 N14 N15 C10 -1.3(16) . . . . ?
Cu5 N14 N15 C10 174.9(10) 7_665 . . . ?
C9 N14 N15 Cu4 -179.4(10) . . . 6_656 ?
Cu5 N14 N15 Cu4 -3.2(15) 7_665 . . 6_656 ?
C11 N17 N18 C12 0.3(16) . . . . ?
Cu6 N17 N18 C12 170.0(10) . . . . ?
C11 N17 N18 Cu4 170.4(10) . . . . ?
Cu6 N17 N18 Cu4 -19.9(15) . . . . ?
N3 N2 C1 N1 1.7(18) . . . . ?
Cu3 N2 C1 N1 170.3(11) 6_556 . . . ?
C2 N1 C1 N2 -1.6(18) . . . . ?
Cu4 N1 C1 N2 -173.8(10) . . . . ?
N2 N3 C2 N1 0.0(17) . . . . ?
Cu1 N3 C2 N1 161.1(10) 4_545 . . . ?
C1 N1 C2 N3 0.9(17) . . . . ?
Cu4 N1 C2 N3 173.2(10) . . . . ?
N6 N5 C3 N4 0.0(17) . . . . ?
Cu5 N5 C3 N4 -179.2(10) 4 . . . ?
C4 N4 C3 N5 -0.9(17) . . . . ?
Cu1 N4 C3 N5 -173.1(10) . . . . ?
N5 N6 C4 N4 -1.5(17) . . . . ?
Cu6 N6 C4 N4 -169.0(11) . . . . ?
C3 N4 C4 N6 1.5(18) . . . . ?
Cu1 N4 C4 N6 173.2(10) . . . . ?
N9 N8 C5 N7 -0.7(17) . . . . ?
Cu1 N8 C5 N7 170.6(10) . . . . ?
C6 N7 C5 N8 0.1(17) . . . . ?
Cu3 N7 C5 N8 -171.2(10) . . . . ?
N8 N9 C6 N7 -1.0(17) . . . . ?
Cu2 N9 C6 N7 178.4(10) 7_665 . . . ?
C5 N7 C6 N9 0.6(17) . . . . ?
Cu3 N7 C6 N9 172.7(10) . . . . ?
N12 N11 C7 N10 1.9(17) . . . . ?
Cu2 N11 C7 N10 176.0(10) 8_565 . . . ?
C8 N10 C7 N11 -2.5(18) . . . . ?
Cu5 N10 C7 N11 175.6(10) . . . . ?
N11 N12 C8 N10 -1.1(17) . . . . ?
Cu3 N12 C8 N10 161.4(11) 8_565 . . . ?
C7 N10 C8 N12 2.2(18) . . . . ?
Cu5 N10 C8 N12 -175.9(10) . . . . ?
N15 N14 C9 N13 0.8(18) . . . . ?
Cu5 N14 C9 N13 -174.5(11) 7_665 . . . ?
C10 N13 C9 N14 0.0(18) . . . . ?
Cu6 N13 C9 N14 172.3(10) . . . . ?
N14 N15 C10 N13 1.4(17) . . . . ?
Cu4 N15 C10 N13 179.2(10) 6_656 . . . ?
C9 N13 C10 N15 -0.9(18) . . . . ?
Cu6 N13 C10 N15 -173.6(10) . . . . ?
N18 N17 C11 N16 -1.1(17) . . . . ?
Cu6 N17 C11 N16 -169.1(10) . . . . ?
C12 N16 C11 N17 1.5(17) . . . . ?
Cu2 N16 C11 N17 177.6(10) 8_565 . . . ?
N17 N18 C12 N16 0.6(17) . . . . ?
Cu4 N18 C12 N16 -168.4(10) . . . . ?
C11 N16 C12 N18 -1.3(17) . . . . ?
Cu2 N16 C12 N18 -177.3(10) 8_565 . . . ?

_refine_diff_density_max         2.798
_refine_diff_density_min         -1.776
_refine_diff_density_rms         0.425

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1059044'
_audit_update_record             
;
2015-10-15 deposited with the CCDC.
2018-10-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H24 N5 O6 Sr'
_chemical_formula_sum            'C42 H24 N5 O6 Sr'
_chemical_formula_weight         782.28

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'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6980(13)
_cell_length_b                   13.2000(15)
_cell_length_c                   13.5640(15)
_cell_angle_alpha                64.143(2)
_cell_angle_beta                 83.737(2)
_cell_angle_gamma                67.919(2)
_cell_volume                     1742.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             794
_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_T_max  0.908
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9226
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6093
_reflns_number_gt                5112
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The ISOR instruction was 
 used on atoms of C5 because of the 
ADP Alert.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1220P)²+7.6105P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.092(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6093
_refine_ls_number_parameters     488
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2164
_refine_ls_wR_factor_gt          0.2007
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sr1 Sr 0.58205(5) 0.11334(4) 0.49332(4) 0.0158(3) Uani 1 1 d . . .
O1 O 0.4207(9) -0.0201(8) 0.3007(6) 0.086(3) Uani 1 1 d . . .
O2 O 0.4968(7) 0.0647(6) 0.3699(6) 0.0669(18) Uani 1 1 d . . .
O3 O 0.4477(8) 0.6961(6) -0.3247(6) 0.075(2) Uani 1 1 d . . .
O4 O 0.2803(8) 0.8496(7) -0.3353(6) 0.082(2) Uani 1 1 d . . .
O5 O 0.7413(7) -0.0879(6) 0.5319(7) 0.0689(19) Uani 1 1 d . . .
O6 O 0.6427(7) -0.1887(7) 0.5044(7) 0.076(2) Uani 1 1 d . . .
C1 C 0.4682(10) 0.0549(9) 0.2878(8) 0.056(2) Uani 1 1 d . . .
C2 C 0.4884(10) 0.1345(9) 0.1738(8) 0.058(2) Uani 1 1 d . . .
C3 C 0.5610(11) 0.0873(10) 0.1047(9) 0.067(3) Uani 1 1 d . . .
C4 C 0.6257(14) -0.0405(11) 0.1339(10) 0.091(4) Uani 1 1 d . . .
H4 H 0.6194 -0.0969 0.2036 0.109 Uiso 1 1 calc R . .
C5 C 0.6943(15) -0.0789(14) 0.0625(13) 0.107(5) Uani 1 1 d U . .
H5 H 0.7358 -0.1615 0.0838 0.129 Uiso 1 1 calc R . .
C6 C 0.7053(18) 0.0076(14) -0.0496(14) 0.124(6) Uani 1 1 d . . .
H6 H 0.7555 -0.0190 -0.0982 0.149 Uiso 1 1 calc R . .
C7 C 0.6411(15) 0.1249(12) -0.0789(11) 0.101(5) Uani 1 1 d . . .
H7 H 0.6421 0.1797 -0.1509 0.121 Uiso 1 1 calc R . .
C8 C 0.5710(11) 0.1692(10) -0.0042(9) 0.073(3) Uani 1 1 d . . .
C9 C 0.4412(10) 0.3329(10) 0.0277(8) 0.062(2) Uani 1 1 d . . .
C10 C 0.4314(10) 0.2574(9) 0.1361(8) 0.062(2) Uani 1 1 d . . .
H10 H 0.3861 0.2903 0.1828 0.074 Uiso 1 1 calc R . .
C11 C 0.3545(9) 0.7414(8) -0.2814(8) 0.056(2) Uani 1 1 d . . .
C12 C 0.3283(10) 0.6664(9) -0.1659(8) 0.059(2) Uani 1 1 d . . .
C13 C 0.2374(11) 0.7142(10) -0.1017(9) 0.064(3) Uani 1 1 d . . .
C14 C 0.1649(13) 0.8365(11) -0.1308(10) 0.080(3) Uani 1 1 d . . .
H14 H 0.1773 0.8948 -0.1964 0.096 Uiso 1 1 calc R . .
C15 C 0.0787(15) 0.8721(13) -0.0673(12) 0.104(5) Uani 1 1 d . . .
H15 H 0.0312 0.9539 -0.0901 0.125 Uiso 1 1 calc R . .
C16 C 0.0592(14) 0.7853(13) 0.0354(12) 0.100(5) Uani 1 1 d . . .
H16 H -0.0032 0.8100 0.0779 0.120 Uiso 1 1 calc R . .
C17 C 0.1311(12) 0.6681(11) 0.0703(10) 0.079(3) Uani 1 1 d . . .
H17 H 0.1215 0.6120 0.1389 0.094 Uiso 1 1 calc R . .
C18 C 0.2215(11) 0.6295(10) 0.0031(9) 0.066(3) Uani 1 1 d . . .
C19 C 0.3732(10) 0.4665(9) -0.0167(8) 0.060(2) Uani 1 1 d . . .
C20 C 0.3947(11) 0.5447(9) -0.1221(8) 0.064(3) Uani 1 1 d . . .
H20 H 0.4550 0.5127 -0.1622 0.076 Uiso 1 1 calc R . .
C21 C 0.7361(9) -0.1813(9) 0.5342(9) 0.057(2) Uani 1 1 d . . .
C22 C 0.8488(9) -0.2960(9) 0.5669(8) 0.057(2) Uani 1 1 d . . .
C23 C 0.9228(10) -0.3457(9) 0.6684(9) 0.064(3) Uani 1 1 d . . .
C24 C 0.9013(12) -0.2936(11) 0.7440(10) 0.077(3) Uani 1 1 d . . .
H24 H 0.8362 -0.2202 0.7282 0.092 Uiso 1 1 calc R . .
C25 C 0.9716(13) -0.3466(12) 0.8365(11) 0.090(4) Uani 1 1 d . . .
H25 H 0.9545 -0.3109 0.8850 0.108 Uiso 1 1 calc R . .
C26 C 1.0706(13) -0.4554(13) 0.8609(12) 0.094(4) Uani 1 1 d . . .
H26 H 1.1212 -0.4904 0.9243 0.113 Uiso 1 1 calc R . .
C27 C 1.0943(12) -0.5114(11) 0.7933(10) 0.081(3) Uani 1 1 d . . .
H27 H 1.1581 -0.5863 0.8131 0.097 Uiso 1 1 calc R . .
C28 C 1.0239(10) -0.4573(10) 0.6943(9) 0.065(3) Uani 1 1 d . . .
C29 C 0.9841(9) -0.4672(9) 0.5331(8) 0.059(2) Uani 1 1 d . . .
C30 C 0.8817(9) -0.3571(9) 0.5023(9) 0.062(3) Uani 1 1 d . . .
H30 H 0.8357 -0.3254 0.4368 0.075 Uiso 1 1 calc R . .
C31 C 0.8843(10) 0.0555(13) 0.5785(11) 0.084(4) Uani 1 1 d . . .
H31 H 0.8988 -0.0038 0.5542 0.101 Uiso 1 1 calc R . .
C32 C 0.9842(13) 0.0626(15) 0.6165(13) 0.100(4) Uani 1 1 d . . .
H32 H 1.0631 0.0067 0.6203 0.121 Uiso 1 1 calc R . .
C33 C 0.9672(14) 0.1523(16) 0.6491(11) 0.099(5) Uani 1 1 d . . .
H33 H 1.0344 0.1587 0.6735 0.119 Uiso 1 1 calc R . .
C34 C 0.8462(13) 0.2343(12) 0.6447(9) 0.077(3) Uani 1 1 d . . .
C35 C 0.8228(16) 0.3264(14) 0.6783(11) 0.096(4) Uani 1 1 d . . .
H35 H 0.8879 0.3369 0.7013 0.115 Uiso 1 1 calc R . .
C36 C 0.6992(17) 0.4036(13) 0.6769(11) 0.099(5) Uani 1 1 d . . .
H36 H 0.6825 0.4660 0.6976 0.119 Uiso 1 1 calc R . .
C37 C 0.6005(13) 0.3840(10) 0.6431(9) 0.071(3) Uani 1 1 d . . .
C38 C 0.4796(15) 0.4560(11) 0.6468(10) 0.088(4) Uani 1 1 d . . .
H38 H 0.4623 0.5149 0.6723 0.105 Uiso 1 1 calc R . .
C39 C 0.3841(14) 0.4377(10) 0.6112(11) 0.087(4) Uani 1 1 d . . .
H39 H 0.3017 0.4824 0.6143 0.104 Uiso 1 1 calc R . .
C40 C 0.4159(11) 0.3512(10) 0.5710(10) 0.074(3) Uani 1 1 d . . .
H40 H 0.3520 0.3426 0.5440 0.089 Uiso 1 1 calc R . .
C41 C 0.6240(11) 0.2960(10) 0.6065(8) 0.065(3) Uani 1 1 d . . .
C42 C 0.7484(11) 0.2175(10) 0.6067(8) 0.065(3) Uani 1 1 d . . .
N1 N 0.5094(10) 0.2919(8) -0.0409(7) 0.077(3) Uani 1 1 d . . .
H1 H 0.5151 0.3409 -0.1069 0.092 Uiso 1 1 calc R . .
N2 N 0.2905(9) 0.5054(8) 0.0450(7) 0.068(2) Uani 1 1 d . . .
N3 N 1.0536(8) -0.5168(8) 0.6258(8) 0.072(2) Uani 1 1 d . . .
N4 N 0.7683(9) 0.1292(9) 0.5747(7) 0.069(2) Uani 1 1 d . . .
N5 N 0.5309(8) 0.2793(8) 0.5681(7) 0.064(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
Sr1 O6 2.438(7) 2_656 ?
Sr1 O2 2.448(7) . ?
Sr1 O5 2.466(7) . ?
Sr1 O3 2.485(7) 2_665 ?
Sr1 O1 2.516(8) 2_656 ?
Sr1 O4 2.520(8) 2_665 ?
Sr1 N5 2.647(8) . ?
Sr1 N4 2.660(9) . ?
Sr1 O2 2.696(7) 2_656 ?
Sr1 C11 2.879(10) 2_665 ?
Sr1 C1 2.990(10) 2_656 ?
Sr1 Sr1 4.0547(10) 2_656 ?
O1 C1 1.250(12) . ?
O1 Sr1 2.516(8) 2_656 ?
O2 C1 1.268(11) . ?
O2 Sr1 2.696(7) 2_656 ?
O3 C11 1.251(12) . ?
O3 Sr1 2.485(7) 2_665 ?
O4 C11 1.274(12) . ?
O4 Sr1 2.520(8) 2_665 ?
O5 C21 1.244(11) . ?
O6 C21 1.256(11) . ?
O6 Sr1 2.438(7) 2_656 ?
C1 C2 1.496(14) . ?
C1 Sr1 2.990(10) 2_656 ?
C2 C10 1.369(14) . ?
C2 C3 1.388(14) . ?
C3 C8 1.424(15) . ?
C3 C4 1.448(16) . ?
C4 C5 1.339(18) . ?
C5 C6 1.48(2) . ?
C6 C7 1.331(19) . ?
C7 C8 1.421(17) . ?
C8 N1 1.374(14) . ?
C9 N1 1.323(13) . ?
C9 C10 1.393(14) . ?
C9 C19 1.492(15) . ?
C11 C12 1.517(14) . ?
C11 Sr1 2.879(10) 2_665 ?
C12 C20 1.366(14) . ?
C12 C13 1.435(15) . ?
C13 C14 1.404(15) . ?
C13 C18 1.421(15) . ?
C14 C15 1.336(18) . ?
C15 C16 1.43(2) . ?
C16 C17 1.339(17) . ?
C17 C18 1.413(16) . ?
C18 N2 1.398(14) . ?
C19 N2 1.313(13) . ?
C19 C20 1.415(14) . ?
C21 C22 1.506(13) . ?
C22 C30 1.370(13) . ?
C22 C23 1.456(15) . ?
C23 C24 1.420(15) . ?
C23 C28 1.422(14) . ?
C24 C25 1.330(16) . ?
C25 C26 1.390(18) . ?
C26 C27 1.357(17) . ?
C27 C28 1.398(15) . ?
C28 N3 1.401(14) . ?
C29 N3 1.332(13) . ?
C29 C30 1.412(14) . ?
C29 C29 1.43(2) 2_746 ?
C31 N4 1.330(14) . ?
C31 C32 1.376(18) . ?
C32 C33 1.38(2) . ?
C33 C34 1.411(19) . ?
C34 C35 1.402(18) . ?
C34 C42 1.429(16) . ?
C35 C36 1.42(2) . ?
C36 C37 1.433(19) . ?
C37 C41 1.382(14) . ?
C37 C38 1.386(18) . ?
C38 C39 1.401(19) . ?
C39 C40 1.385(15) . ?
C40 N5 1.332(14) . ?
C41 N5 1.382(13) . ?
C41 C42 1.434(16) . ?
C42 N4 1.348(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Sr1 O2 71.1(3) 2_656 . ?
O6 Sr1 O5 133.7(3) 2_656 . ?
O2 Sr1 O5 81.3(2) . . ?
O6 Sr1 O3 85.9(3) 2_656 2_665 ?
O2 Sr1 O3 82.2(3) . 2_665 ?
O5 Sr1 O3 126.9(3) . 2_665 ?
O6 Sr1 O1 84.9(3) 2_656 2_656 ?
O2 Sr1 O1 125.4(2) . 2_656 ?
O5 Sr1 O1 81.8(3) . 2_656 ?
O3 Sr1 O1 145.4(3) 2_665 2_656 ?
O6 Sr1 O4 130.6(3) 2_656 2_665 ?
O2 Sr1 O4 78.1(3) . 2_665 ?
O5 Sr1 O4 75.4(3) . 2_665 ?
O3 Sr1 O4 51.8(2) 2_665 2_665 ?
O1 Sr1 O4 144.3(3) 2_656 2_665 ?
O6 Sr1 N5 75.9(3) 2_656 . ?
O2 Sr1 N5 141.5(3) . . ?
O5 Sr1 N5 137.0(3) . . ?
O3 Sr1 N5 76.1(3) 2_665 . ?
O1 Sr1 N5 69.4(3) 2_656 . ?
O4 Sr1 N5 110.7(3) 2_665 . ?
O6 Sr1 N4 136.5(3) 2_656 . ?
O2 Sr1 N4 151.8(3) . . ?
O5 Sr1 N4 79.7(3) . . ?
O3 Sr1 N4 92.7(3) 2_665 . ?
O1 Sr1 N4 72.0(3) 2_656 . ?
O4 Sr1 N4 77.1(3) 2_665 . ?
N5 Sr1 N4 61.7(3) . . ?
O6 Sr1 O2 69.0(3) 2_656 2_656 ?
O2 Sr1 O2 76.1(2) . 2_656 ?
O5 Sr1 O2 68.7(2) . 2_656 ?
O3 Sr1 O2 151.0(3) 2_665 2_656 ?
O1 Sr1 O2 49.4(2) 2_656 2_656 ?
O4 Sr1 O2 138.3(3) 2_665 2_656 ?
N5 Sr1 O2 110.0(2) . 2_656 ?
N4 Sr1 O2 115.4(3) . 2_656 ?
O6 Sr1 C11 107.8(3) 2_656 2_665 ?
O2 Sr1 C11 77.5(3) . 2_665 ?
O5 Sr1 C11 101.3(3) . 2_665 ?
O3 Sr1 C11 25.7(2) 2_665 2_665 ?
O1 Sr1 C11 156.9(3) 2_656 2_665 ?
O4 Sr1 C11 26.2(3) 2_665 2_665 ?
N5 Sr1 C11 94.6(3) . 2_665 ?
N4 Sr1 C11 85.9(3) . 2_665 ?
O2 Sr1 C11 152.9(3) 2_656 2_665 ?
O6 Sr1 C1 75.7(3) 2_656 2_656 ?
O2 Sr1 C1 101.1(2) . 2_656 ?
O5 Sr1 C1 74.2(3) . 2_656 ?
O3 Sr1 C1 158.9(3) 2_665 2_656 ?
O1 Sr1 C1 24.3(2) 2_656 2_656 ?
O4 Sr1 C1 149.3(3) 2_665 2_656 ?
N5 Sr1 C1 89.2(3) . 2_656 ?
N4 Sr1 C1 93.6(3) . 2_656 ?
O2 Sr1 C1 25.1(2) 2_656 2_656 ?
C11 Sr1 C1 175.4(3) 2_665 2_656 ?
O6 Sr1 Sr1 64.24(18) 2_656 2_656 ?
O2 Sr1 Sr1 40.19(16) . 2_656 ?
O5 Sr1 Sr1 70.59(17) . 2_656 ?
O3 Sr1 Sr1 120.0(2) 2_665 2_656 ?
O1 Sr1 Sr1 85.25(18) 2_656 2_656 ?
O4 Sr1 Sr1 111.8(2) 2_665 2_656 ?
N5 Sr1 Sr1 134.38(19) . 2_656 ?
N4 Sr1 Sr1 144.9(2) . 2_656 ?
O2 Sr1 Sr1 35.88(15) 2_656 2_656 ?
C11 Sr1 Sr1 117.5(2) 2_665 2_656 ?
C1 Sr1 Sr1 60.92(17) 2_656 2_656 ?
C1 O1 Sr1 99.6(6) . 2_656 ?
C1 O2 Sr1 165.0(7) . . ?
C1 O2 Sr1 90.6(6) . 2_656 ?
Sr1 O2 Sr1 103.9(2) . 2_656 ?
C11 O3 Sr1 95.0(6) . 2_665 ?
C11 O4 Sr1 92.8(6) . 2_665 ?
C21 O5 Sr1 132.2(6) . . ?
C21 O6 Sr1 141.2(7) . 2_656 ?
O1 C1 O2 120.4(9) . . ?
O1 C1 C2 118.9(8) . . ?
O2 C1 C2 120.7(8) . . ?
O1 C1 Sr1 56.0(5) . 2_656 ?
O2 C1 Sr1 64.4(5) . 2_656 ?
C2 C1 Sr1 175.0(6) . 2_656 ?
C10 C2 C3 119.2(9) . . ?
C10 C2 C1 118.9(9) . . ?
C3 C2 C1 121.9(9) . . ?
C2 C3 C8 118.3(10) . . ?
C2 C3 C4 124.8(10) . . ?
C8 C3 C4 116.8(10) . . ?
C5 C4 C3 121.2(12) . . ?
C4 C5 C6 121.1(14) . . ?
C7 C6 C5 117.9(14) . . ?
C6 C7 C8 122.4(13) . . ?
N1 C8 C7 118.4(10) . . ?
N1 C8 C3 121.2(10) . . ?
C7 C8 C3 120.3(11) . . ?
N1 C9 C10 122.8(10) . . ?
N1 C9 C19 116.6(9) . . ?
C10 C9 C19 120.6(10) . . ?
C2 C10 C9 119.9(10) . . ?
O3 C11 O4 120.0(9) . . ?
O3 C11 C12 120.0(9) . . ?
O4 C11 C12 120.0(9) . . ?
O3 C11 Sr1 59.3(5) . 2_665 ?
O4 C11 Sr1 61.0(5) . 2_665 ?
C12 C11 Sr1 175.6(7) . 2_665 ?
C20 C12 C13 118.6(10) . . ?
C20 C12 C11 116.9(9) . . ?
C13 C12 C11 124.5(9) . . ?
C14 C13 C18 116.6(10) . . ?
C14 C13 C12 126.6(10) . . ?
C18 C13 C12 116.8(10) . . ?
C15 C14 C13 122.3(12) . . ?
C14 C15 C16 120.4(13) . . ?
C17 C16 C15 119.8(13) . . ?
C16 C17 C18 120.1(12) . . ?
N2 C18 C17 116.3(10) . . ?
N2 C18 C13 123.1(10) . . ?
C17 C18 C13 120.6(10) . . ?
N2 C19 C20 122.8(10) . . ?
N2 C19 C9 116.5(9) . . ?
C20 C19 C9 120.6(9) . . ?
C12 C20 C19 121.1(10) . . ?
O5 C21 O6 125.1(9) . . ?
O5 C21 C22 121.1(8) . . ?
O6 C21 C22 113.7(8) . . ?
C30 C22 C23 118.7(9) . . ?
C30 C22 C21 120.1(9) . . ?
C23 C22 C21 121.1(9) . . ?
C24 C23 C28 117.6(11) . . ?
C24 C23 C22 125.7(10) . . ?
C28 C23 C22 116.7(9) . . ?
C25 C24 C23 122.0(12) . . ?
C24 C25 C26 120.0(12) . . ?
C27 C26 C25 121.0(12) . . ?
C26 C27 C28 120.6(12) . . ?
C27 C28 N3 118.7(10) . . ?
C27 C28 C23 118.8(10) . . ?
N3 C28 C23 122.4(10) . . ?
N3 C29 C30 122.0(9) . . ?
N3 C29 C29 116.9(11) . 2_746 ?
C30 C29 C29 121.1(11) . 2_746 ?
C22 C30 C29 121.3(10) . . ?
N4 C31 C32 123.4(13) . . ?
C31 C32 C33 120.0(14) . . ?
C32 C33 C34 118.8(12) . . ?
C35 C34 C33 121.5(13) . . ?
C35 C34 C42 121.6(13) . . ?
C33 C34 C42 116.9(12) . . ?
C34 C35 C36 119.5(13) . . ?
C35 C36 C37 119.1(12) . . ?
C41 C37 C38 119.9(12) . . ?
C41 C37 C36 121.2(13) . . ?
C38 C37 C36 118.9(12) . . ?
C37 C38 C39 118.2(11) . . ?
C40 C39 C38 118.1(13) . . ?
N5 C40 C39 125.1(12) . . ?
N5 C41 C37 122.4(11) . . ?
N5 C41 C42 117.1(9) . . ?
C37 C41 C42 120.5(11) . . ?
N4 C42 C34 122.8(11) . . ?
N4 C42 C41 119.2(10) . . ?
C34 C42 C41 118.0(10) . . ?
C9 N1 C8 118.5(9) . . ?
C19 N2 C18 117.7(9) . . ?
C29 N3 C28 118.8(9) . . ?
C31 N4 C42 118.0(10) . . ?
C31 N4 Sr1 121.2(8) . . ?
C42 N4 Sr1 120.6(7) . . ?
C40 N5 C41 116.1(9) . . ?
C40 N5 Sr1 122.8(7) . . ?
C41 N5 Sr1 121.1(7) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.777
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.173
