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

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

data_439-3Mn
_database_code_depnum_ccdc_archive 'CCDC 1997296'
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-08-24 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            'C40 H22 Mn2 N4 O9'
_chemical_formula_weight         812.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.1575(4)
_cell_length_b                   9.7424(7)
_cell_length_c                   18.8433(12)
_cell_angle_alpha                80.612(5)
_cell_angle_beta                 88.722(4)
_cell_angle_gamma                81.743(5)
_cell_volume                     1641.41(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10452
_cell_measurement_theta_min      4.647
_cell_measurement_theta_max      65.991

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   0.254
_exptl_transmission_factor_max   0.259
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    6.852
_shelx_estimated_absorpt_T_min   0.302
_shelx_estimated_absorpt_T_max   0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_T_max  0.341
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10452
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.647
_diffrn_reflns_theta_max         65.991
_diffrn_reflns_theta_full        65.991
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5704
_reflns_number_gt                4620
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0405P)²+0.0133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5704
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.0966
_refine_ls_wR_factor_gt          0.0873
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_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
Mn1 Mn 1.34516(5) 0.84608(5) 0.36378(2) 0.02754(12) Uani 1 1 d . . . . .
Mn2 Mn 1.30753(5) 0.94366(5) 0.17912(2) 0.02847(12) Uani 1 1 d . . . . .
N1 N 1.2646(3) 0.8740(3) 0.47779(13) 0.0334(6) Uani 1 1 d . . . . .
N2 N 1.3437(3) 0.6287(3) 0.43092(13) 0.0362(6) Uani 1 1 d . . . . .
N3 N 1.0641(2) 0.9947(3) 0.15591(13) 0.0331(6) Uani 1 1 d . . . . .
N4 N 1.2646(3) 0.8248(3) 0.09145(13) 0.0399(6) Uani 1 1 d . . . . .
O1 O 1.0985(2) 0.8210(2) 0.35068(11) 0.0389(5) Uani 1 1 d . . . . .
O2 O 1.25132(19) 0.7627(2) 0.26565(11) 0.0330(5) Uani 1 1 d . . . . .
O3 O 0.5507(2) 0.7728(2) 0.31809(11) 0.0423(5) Uani 1 1 d . . . . .
O4 O 0.5210(2) 0.8315(2) 0.19840(11) 0.0435(6) Uani 1 1 d . . . . .
O5 O 0.6736(2) 0.5546(2) 0.16582(11) 0.0363(5) Uani 1 1 d . . . . .
O6 O 0.2004(2) 0.3240(3) 0.13794(15) 0.0609(7) Uani 1 1 d . . . . .
O7 O 0.3613(2) 0.1342(2) 0.12444(11) 0.0380(5) Uani 1 1 d . . . . .
O8 O 0.4394(3) 0.0471(2) 0.36795(11) 0.0483(6) Uani 1 1 d . . . . .
O9 O 0.3017(2) 0.0494(2) 0.27492(11) 0.0368(5) Uani 1 1 d . . . . .
C1 C 1.1256(3) 0.7673(3) 0.29510(15) 0.0268(6) Uani 1 1 d . . . . .
C2 C 1.0072(3) 0.7068(3) 0.26237(14) 0.0241(6) Uani 1 1 d . . . . .
C3 C 0.8607(3) 0.7561(3) 0.27472(14) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.8377 0.8231 0.3047 0.031 Uiso 1 1 calc R U . . .
C4 C 0.7482(3) 0.7067(3) 0.24289(14) 0.0256(6) Uani 1 1 d . . . . .
C5 C 0.5924(3) 0.7745(3) 0.25374(16) 0.0318(7) Uani 1 1 d . . . . .
C6 C 0.7849(3) 0.6036(3) 0.20070(15) 0.0280(6) Uani 1 1 d . . . . .
C7 C 0.9299(3) 0.5499(3) 0.18960(16) 0.0317(6) Uani 1 1 d . . . . .
H7 H 0.9521 0.4783 0.1623 0.038 Uiso 1 1 calc R U . . .
C8 C 1.0420(3) 0.6032(3) 0.21930(15) 0.0293(6) Uani 1 1 d . . . . .
H8 H 1.1401 0.5701 0.2106 0.035 Uiso 1 1 calc R U . . .
C9 C 0.6072(3) 0.4471(3) 0.20370(15) 0.0289(6) Uani 1 1 d . . . . .
C10 C 0.4976(3) 0.4033(3) 0.16712(15) 0.0291(6) Uani 1 1 d . . . . .
H10 H 0.4699 0.4505 0.1214 0.035 Uiso 1 1 calc R U . . .
C11 C 0.4280(3) 0.2901(3) 0.19756(15) 0.0277(6) Uani 1 1 d . . . . .
C12 C 0.3179(3) 0.2472(3) 0.15005(16) 0.0340(7) Uani 1 1 d . . . . .
C13 C 0.4671(3) 0.2220(3) 0.26741(15) 0.0297(6) Uani 1 1 d . . . . .
C14 C 0.3999(3) 0.1002(3) 0.30551(16) 0.0333(7) Uani 1 1 d . . . . .
C15 C 0.5754(3) 0.2708(3) 0.30341(16) 0.0353(7) Uani 1 1 d . . . . .
H15 H 0.6008 0.2272 0.3500 0.042 Uiso 1 1 calc R U . . .
C16 C 0.6464(3) 0.3817(3) 0.27238(16) 0.0357(7) Uani 1 1 d . . . . .
H16 H 0.7191 0.4115 0.2974 0.043 Uiso 1 1 calc R U . . .
C17 C 1.2314(4) 0.9947(4) 0.50252(18) 0.0478(8) Uani 1 1 d . . . . .
H17 H 1.2712 1.0728 0.4794 0.057 Uiso 1 1 calc R U . . .
C18 C 1.1394(4) 1.0096(4) 0.5617(2) 0.0562(10) Uani 1 1 d . . . . .
H18 H 1.1200 1.0957 0.5779 0.067 Uiso 1 1 calc R U . . .
C19 C 1.0788(4) 0.8981(4) 0.59534(17) 0.0498(9) Uani 1 1 d . . . . .
H19 H 1.0147 0.9076 0.6337 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1131(3) 0.7682(4) 0.57208(16) 0.0386(7) Uani 1 1 d . . . . .
C21 C 1.2095(3) 0.7606(3) 0.51327(15) 0.0320(7) Uani 1 1 d . . . . .
C22 C 1.0570(4) 0.6432(4) 0.60522(17) 0.0485(9) Uani 1 1 d . . . . .
H22 H 0.9897 0.6478 0.6427 0.058 Uiso 1 1 calc R U . . .
C23 C 1.1001(4) 0.5198(4) 0.58304(19) 0.0555(10) Uani 1 1 d . . . . .
H23 H 1.0617 0.4403 0.6053 0.067 Uiso 1 1 calc R U . . .
C24 C 1.2042(4) 0.5077(4) 0.52578(18) 0.0456(8) Uani 1 1 d . . . . .
C25 C 1.2528(3) 0.6293(3) 0.48891(16) 0.0336(7) Uani 1 1 d . . . . .
C26 C 1.2584(5) 0.3807(4) 0.5034(2) 0.0663(11) Uani 1 1 d . . . . .
H26 H 1.2308 0.2971 0.5273 0.080 Uiso 1 1 calc R U . . .
C27 C 1.3523(5) 0.3797(4) 0.4463(2) 0.0705(12) Uani 1 1 d . . . . .
H27 H 1.3902 0.2954 0.4313 0.085 Uiso 1 1 calc R U . . .
C28 C 1.3911(4) 0.5066(4) 0.4104(2) 0.0538(9) Uani 1 1 d . . . . .
H28 H 1.4526 0.5051 0.3705 0.065 Uiso 1 1 calc R U . . .
C29 C 0.9671(4) 1.0823(4) 0.1858(2) 0.0476(9) Uani 1 1 d . . . . .
H29 H 1.0012 1.1336 0.2179 0.057 Uiso 1 1 calc R U . . .
C30 C 0.8152(4) 1.1013(4) 0.1712(2) 0.0651(12) Uani 1 1 d . . . . .
H30 H 0.7502 1.1631 0.1937 0.078 Uiso 1 1 calc R U . . .
C31 C 0.7648(4) 1.0284(5) 0.1240(3) 0.0714(15) Uani 1 1 d . . . . .
H31 H 0.6645 1.0397 0.1139 0.086 Uiso 1 1 calc R U . . .
C32 C 0.8626(4) 0.9370(4) 0.0904(2) 0.0557(11) Uani 1 1 d . . . . .
C33 C 1.0139(3) 0.9232(3) 0.10751(16) 0.0368(7) Uani 1 1 d . . . . .
C34 C 0.8196(6) 0.8582(6) 0.0386(3) 0.0835(17) Uani 1 1 d . . . . .
H34 H 0.7205 0.8683 0.0260 0.100 Uiso 1 1 calc R U . . .
C35 C 0.9169(7) 0.7712(5) 0.0079(2) 0.0888(19) Uani 1 1 d . . . . .
H35 H 0.8843 0.7204 -0.0248 0.107 Uiso 1 1 calc R U . . .
C36 C 1.0717(6) 0.7541(4) 0.02442(19) 0.0644(12) Uani 1 1 d . . . . .
C37 C 1.1206(4) 0.8316(3) 0.07427(16) 0.0409(8) Uani 1 1 d . . . . .
C38 C 1.1802(8) 0.6680(5) -0.0069(2) 0.098(2) Uani 1 1 d . . . . .
H38 H 1.1538 0.6139 -0.0395 0.117 Uiso 1 1 calc R U . . .
C39 C 1.3248(8) 0.6627(5) 0.0100(2) 0.097(2) Uani 1 1 d . . . . .
H39 H 1.3972 0.6059 -0.0114 0.116 Uiso 1 1 calc R U . . .
C40 C 1.3639(5) 0.7426(4) 0.0596(2) 0.0672(12) Uani 1 1 d . . . . .
H40 H 1.4631 0.7381 0.0707 0.081 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
Mn1 O3 2.129(2) 1_655 ?
Mn1 O8 2.263(2) 1_665 ?
Mn1 N2 2.285(2) . ?
Mn1 N1 2.301(2) . ?
Mn1 O1 2.330(2) . ?
Mn1 O2 2.362(2) . ?
Mn1 O9 2.368(2) 1_665 ?
Mn2 O7 2.090(2) 1_665 ?
Mn2 O4 2.106(2) 1_655 ?
Mn2 O9 2.216(2) 1_665 ?
Mn2 N4 2.238(3) . ?
Mn2 N3 2.250(2) . ?
Mn2 O2 2.306(2) . ?
N1 C17 1.328(4) . ?
N1 C21 1.351(4) . ?
N2 C28 1.321(4) . ?
N2 C25 1.359(4) . ?
N3 C29 1.323(4) . ?
N3 C33 1.359(4) . ?
N4 C40 1.323(4) . ?
N4 C37 1.354(4) . ?
O1 C1 1.250(3) . ?
O2 C1 1.265(3) . ?
O3 C5 1.261(3) . ?
O3 Mn1 2.129(2) 1_455 ?
O4 C5 1.249(3) . ?
O4 Mn2 2.106(2) 1_455 ?
O5 C9 1.377(3) . ?
O5 C6 1.404(3) . ?
O6 C12 1.222(4) . ?
O7 C12 1.281(3) . ?
O7 Mn2 2.090(2) 1_445 ?
O8 C14 1.245(4) . ?
O8 Mn1 2.263(2) 1_445 ?
O9 C14 1.277(3) . ?
O9 Mn2 2.216(2) 1_445 ?
O9 Mn1 2.368(2) 1_445 ?
C1 C2 1.495(3) . ?
C2 C3 1.387(3) . ?
C2 C8 1.394(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9300 . ?
C4 C6 1.381(4) . ?
C4 C5 1.508(4) . ?
C6 C7 1.380(4) . ?
C7 C8 1.382(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.377(4) . ?
C9 C10 1.384(4) . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C13 1.403(4) . ?
C11 C12 1.509(4) . ?
C13 C15 1.393(4) . ?
C13 C14 1.488(4) . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.397(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.350(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.397(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.406(4) . ?
C20 C22 1.433(4) . ?
C21 C25 1.430(4) . ?
C22 C23 1.341(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.431(5) . ?
C23 H23 0.9300 . ?
C24 C26 1.393(5) . ?
C24 C25 1.397(4) . ?
C26 C27 1.363(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.398(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.405(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.352(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.387(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.412(4) . ?
C32 C34 1.430(6) . ?
C33 C37 1.431(4) . ?
C34 C35 1.330(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.439(7) . ?
C35 H35 0.9300 . ?
C36 C38 1.390(7) . ?
C36 C37 1.414(4) . ?
C38 C39 1.361(8) . ?
C38 H38 0.9300 . ?
C39 C40 1.392(6) . ?
C39 H39 0.9300 . ?
C40 H40 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
O3 Mn1 O8 86.42(9) 1_655 1_665 ?
O3 Mn1 N2 89.65(9) 1_655 . ?
O8 Mn1 N2 139.37(9) 1_665 . ?
O3 Mn1 N1 135.03(9) 1_655 . ?
O8 Mn1 N1 83.15(8) 1_665 . ?
N2 Mn1 N1 71.50(9) . . ?
O3 Mn1 O1 136.58(8) 1_655 . ?
O8 Mn1 O1 127.40(9) 1_665 . ?
N2 Mn1 O1 80.33(8) . . ?
N1 Mn1 O1 81.34(8) . . ?
O3 Mn1 O2 82.10(7) 1_655 . ?
O8 Mn1 O2 130.30(7) 1_665 . ?
N2 Mn1 O2 88.90(8) . . ?
N1 Mn1 O2 135.61(8) . . ?
O1 Mn1 O2 55.79(7) . . ?
O3 Mn1 O9 93.32(8) 1_655 1_665 ?
O8 Mn1 O9 56.03(7) 1_665 1_665 ?
N2 Mn1 O9 164.55(8) . 1_665 ?
N1 Mn1 O9 115.69(8) . 1_665 ?
O1 Mn1 O9 87.15(7) . 1_665 ?
O2 Mn1 O9 76.52(7) . 1_665 ?
O7 Mn2 O4 99.73(9) 1_665 1_655 ?
O7 Mn2 O9 84.06(8) 1_665 1_665 ?
O4 Mn2 O9 95.65(9) 1_655 1_665 ?
O7 Mn2 N4 104.15(9) 1_665 . ?
O4 Mn2 N4 92.63(10) 1_655 . ?
O9 Mn2 N4 167.21(9) 1_665 . ?
O7 Mn2 N3 95.52(8) 1_665 . ?
O4 Mn2 N3 161.76(9) 1_655 . ?
O9 Mn2 N3 95.84(9) 1_665 . ?
N4 Mn2 N3 73.86(10) . . ?
O7 Mn2 O2 164.74(8) 1_665 . ?
O4 Mn2 O2 80.88(7) 1_655 . ?
O9 Mn2 O2 80.71(7) 1_665 . ?
N4 Mn2 O2 91.02(8) . . ?
N3 Mn2 O2 87.05(8) . . ?
C17 N1 C21 117.8(3) . . ?
C17 N1 Mn1 126.5(2) . . ?
C21 N1 Mn1 112.97(19) . . ?
C28 N2 C25 118.0(3) . . ?
C28 N2 Mn1 126.5(2) . . ?
C25 N2 Mn1 113.42(19) . . ?
C29 N3 C33 118.1(3) . . ?
C29 N3 Mn2 126.9(2) . . ?
C33 N3 Mn2 115.00(19) . . ?
C40 N4 C37 118.3(3) . . ?
C40 N4 Mn2 126.4(3) . . ?
C37 N4 Mn2 115.1(2) . . ?
C1 O1 Mn1 91.98(16) . . ?
C1 O2 Mn2 121.18(17) . . ?
C1 O2 Mn1 90.10(17) . . ?
Mn2 O2 Mn1 95.87(7) . . ?
C5 O3 Mn1 132.00(19) . 1_455 ?
C5 O4 Mn2 134.3(2) . 1_455 ?
C9 O5 C6 117.6(2) . . ?
C12 O7 Mn2 119.00(18) . 1_445 ?
C14 O8 Mn1 93.65(18) . 1_445 ?
C14 O9 Mn2 132.44(19) . 1_445 ?
C14 O9 Mn1 88.05(18) . 1_445 ?
Mn2 O9 Mn1 98.19(8) 1_445 1_445 ?
O1 C1 O2 121.6(3) . . ?
O1 C1 C2 119.5(2) . . ?
O2 C1 C2 118.9(2) . . ?
C3 C2 C8 119.8(2) . . ?
C3 C2 C1 119.1(2) . . ?
C8 C2 C1 121.1(2) . . ?
C4 C3 C2 120.7(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C6 C4 C3 118.5(2) . . ?
C6 C4 C5 123.9(2) . . ?
C3 C4 C5 117.5(3) . . ?
O4 C5 O3 127.0(3) . . ?
O4 C5 C4 116.7(3) . . ?
O3 C5 C4 116.2(2) . . ?
C7 C6 C4 121.6(2) . . ?
C7 C6 O5 118.4(3) . . ?
C4 C6 O5 119.9(2) . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C2 119.6(2) . . ?
C7 C8 H8 120.2 . . ?
C2 C8 H8 120.2 . . ?
C16 C9 O5 124.3(2) . . ?
C16 C9 C10 120.4(3) . . ?
O5 C9 C10 115.3(2) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C13 119.2(2) . . ?
C10 C11 C12 115.7(2) . . ?
C13 C11 C12 125.1(2) . . ?
O6 C12 O7 126.8(3) . . ?
O6 C12 C11 118.0(3) . . ?
O7 C12 C11 115.2(3) . . ?
C15 C13 C11 118.3(3) . . ?
C15 C13 C14 117.8(3) . . ?
C11 C13 C14 123.9(2) . . ?
O8 C14 O9 119.4(3) . . ?
O8 C14 C13 119.9(3) . . ?
O9 C14 C13 120.7(3) . . ?
C16 C15 C13 122.4(3) . . ?
C16 C15 H15 118.8 . . ?
C13 C15 H15 118.8 . . ?
C9 C16 C15 118.7(3) . . ?
C9 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N1 C17 C18 122.9(3) . . ?
N1 C17 H17 118.6 . . ?
C18 C17 H17 118.6 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C18 C19 C20 119.6(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 117.6(3) . . ?
C19 C20 C22 123.7(3) . . ?
C21 C20 C22 118.7(3) . . ?
N1 C21 C20 122.6(3) . . ?
N1 C21 C25 117.4(3) . . ?
C20 C21 C25 120.0(3) . . ?
C23 C22 C20 121.1(3) . . ?
C23 C22 H22 119.5 . . ?
C20 C22 H22 119.5 . . ?
C22 C23 C24 121.3(3) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 H23 119.3 . . ?
C26 C24 C25 117.5(3) . . ?
C26 C24 C23 123.5(3) . . ?
C25 C24 C23 119.0(3) . . ?
N2 C25 C24 122.8(3) . . ?
N2 C25 C21 117.5(3) . . ?
C24 C25 C21 119.7(3) . . ?
C27 C26 C24 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C24 C26 H26 120.2 . . ?
C26 C27 C28 119.4(4) . . ?
C26 C27 H27 120.3 . . ?
C28 C27 H27 120.3 . . ?
N2 C28 C27 122.6(3) . . ?
N2 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N3 C29 C30 123.0(4) . . ?
N3 C29 H29 118.5 . . ?
C30 C29 H29 118.5 . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 H30 120.5 . . ?
C29 C30 H30 120.5 . . ?
C30 C31 C32 120.1(3) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 117.9(4) . . ?
C31 C32 C34 123.9(4) . . ?
C33 C32 C34 118.2(4) . . ?
N3 C33 C32 121.9(3) . . ?
N3 C33 C37 117.4(3) . . ?
C32 C33 C37 120.7(3) . . ?
C35 C34 C32 122.0(4) . . ?
C35 C34 H34 119.0 . . ?
C32 C34 H34 119.0 . . ?
C34 C35 C36 121.2(4) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 H35 119.4 . . ?
C38 C36 C37 116.4(4) . . ?
C38 C36 C35 124.4(4) . . ?
C37 C36 C35 119.1(4) . . ?
N4 C37 C36 123.0(4) . . ?
N4 C37 C33 118.2(3) . . ?
C36 C37 C33 118.8(3) . . ?
C39 C38 C36 120.3(4) . . ?
C39 C38 H38 119.8 . . ?
C36 C38 H38 119.8 . . ?
C38 C39 C40 119.7(5) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
N4 C40 C39 122.2(5) . . ?
N4 C40 H40 118.9 . . ?
C39 C40 H40 118.9 . . ?

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
Mn1 O1 C1 O2 -7.8(3) . . . . ?
Mn1 O1 C1 C2 172.2(2) . . . . ?
Mn2 O2 C1 O1 -89.3(3) . . . . ?
Mn1 O2 C1 O1 7.7(3) . . . . ?
Mn2 O2 C1 C2 90.8(3) . . . . ?
Mn1 O2 C1 C2 -172.3(2) . . . . ?
O1 C1 C2 C3 24.9(4) . . . . ?
O2 C1 C2 C3 -155.2(2) . . . . ?
O1 C1 C2 C8 -155.8(3) . . . . ?
O2 C1 C2 C8 24.2(4) . . . . ?
C8 C2 C3 C4 -2.0(4) . . . . ?
C1 C2 C3 C4 177.3(2) . . . . ?
C2 C3 C4 C6 2.3(4) . . . . ?
C2 C3 C4 C5 -174.8(2) . . . . ?
Mn2 O4 C5 O3 -1.8(5) 1_455 . . . ?
Mn2 O4 C5 C4 -178.40(19) 1_455 . . . ?
Mn1 O3 C5 O4 5.4(5) 1_455 . . . ?
Mn1 O3 C5 C4 -178.00(18) 1_455 . . . ?
C6 C4 C5 O4 -56.4(4) . . . . ?
C3 C4 C5 O4 120.5(3) . . . . ?
C6 C4 C5 O3 126.6(3) . . . . ?
C3 C4 C5 O3 -56.4(4) . . . . ?
C3 C4 C6 C7 -0.2(4) . . . . ?
C5 C4 C6 C7 176.7(3) . . . . ?
C3 C4 C6 O5 -178.0(2) . . . . ?
C5 C4 C6 O5 -1.1(4) . . . . ?
C9 O5 C6 C7 95.6(3) . . . . ?
C9 O5 C6 C4 -86.6(3) . . . . ?
C4 C6 C7 C8 -2.2(4) . . . . ?
O5 C6 C7 C8 175.6(2) . . . . ?
C6 C7 C8 C2 2.4(4) . . . . ?
C3 C2 C8 C7 -0.4(4) . . . . ?
C1 C2 C8 C7 -179.7(2) . . . . ?
C6 O5 C9 C16 -2.3(4) . . . . ?
C6 O5 C9 C10 179.5(2) . . . . ?
C16 C9 C10 C11 -2.2(4) . . . . ?
O5 C9 C10 C11 176.0(2) . . . . ?
C9 C10 C11 C13 1.9(4) . . . . ?
C9 C10 C11 C12 -176.0(3) . . . . ?
Mn2 O7 C12 O6 -88.3(4) 1_445 . . . ?
Mn2 O7 C12 C11 94.3(3) 1_445 . . . ?
C10 C11 C12 O6 -72.1(4) . . . . ?
C13 C11 C12 O6 110.1(4) . . . . ?
C10 C11 C12 O7 105.5(3) . . . . ?
C13 C11 C12 O7 -72.2(4) . . . . ?
C10 C11 C13 C15 -0.4(4) . . . . ?
C12 C11 C13 C15 177.4(3) . . . . ?
C10 C11 C13 C14 179.8(3) . . . . ?
C12 C11 C13 C14 -2.5(5) . . . . ?
Mn1 O8 C14 O9 17.4(3) 1_445 . . . ?
Mn1 O8 C14 C13 -162.8(2) 1_445 . . . ?
Mn2 O9 C14 O8 -115.9(3) 1_445 . . . ?
Mn1 O9 C14 O8 -16.5(3) 1_445 . . . ?
Mn2 O9 C14 C13 64.3(4) 1_445 . . . ?
Mn1 O9 C14 C13 163.6(3) 1_445 . . . ?
C15 C13 C14 O8 1.2(4) . . . . ?
C11 C13 C14 O8 -179.0(3) . . . . ?
C15 C13 C14 O9 -179.0(3) . . . . ?
C11 C13 C14 O9 0.9(5) . . . . ?
C11 C13 C15 C16 -1.0(5) . . . . ?
C14 C13 C15 C16 178.9(3) . . . . ?
O5 C9 C16 C15 -177.2(3) . . . . ?
C10 C9 C16 C15 0.8(5) . . . . ?
C13 C15 C16 C9 0.8(5) . . . . ?
C21 N1 C17 C18 -1.9(5) . . . . ?
Mn1 N1 C17 C18 158.1(3) . . . . ?
N1 C17 C18 C19 -1.0(6) . . . . ?
C17 C18 C19 C20 2.3(6) . . . . ?
C18 C19 C20 C21 -0.7(5) . . . . ?
C18 C19 C20 C22 178.6(3) . . . . ?
C17 N1 C21 C20 3.6(4) . . . . ?
Mn1 N1 C21 C20 -159.0(2) . . . . ?
C17 N1 C21 C25 -176.4(3) . . . . ?
Mn1 N1 C21 C25 21.0(3) . . . . ?
C19 C20 C21 N1 -2.3(4) . . . . ?
C22 C20 C21 N1 178.4(3) . . . . ?
C19 C20 C21 C25 177.6(3) . . . . ?
C22 C20 C21 C25 -1.7(4) . . . . ?
C19 C20 C22 C23 -176.3(3) . . . . ?
C21 C20 C22 C23 2.9(5) . . . . ?
C20 C22 C23 C24 0.3(5) . . . . ?
C22 C23 C24 C26 176.4(4) . . . . ?
C22 C23 C24 C25 -4.9(5) . . . . ?
C28 N2 C25 C24 -2.2(5) . . . . ?
Mn1 N2 C25 C24 162.3(2) . . . . ?
C28 N2 C25 C21 176.3(3) . . . . ?
Mn1 N2 C25 C21 -19.2(3) . . . . ?
C26 C24 C25 N2 3.3(5) . . . . ?
C23 C24 C25 N2 -175.5(3) . . . . ?
C26 C24 C25 C21 -175.2(3) . . . . ?
C23 C24 C25 C21 6.0(5) . . . . ?
N1 C21 C25 N2 -1.4(4) . . . . ?
C20 C21 C25 N2 178.7(3) . . . . ?
N1 C21 C25 C24 177.1(3) . . . . ?
C20 C21 C25 C24 -2.8(4) . . . . ?
C25 C24 C26 C27 -1.7(6) . . . . ?
C23 C24 C26 C27 177.1(4) . . . . ?
C24 C26 C27 C28 -0.8(7) . . . . ?
C25 N2 C28 C27 -0.6(6) . . . . ?
Mn1 N2 C28 C27 -162.8(3) . . . . ?
C26 C27 C28 N2 2.1(7) . . . . ?
C33 N3 C29 C30 1.8(5) . . . . ?
Mn2 N3 C29 C30 -175.9(2) . . . . ?
N3 C29 C30 C31 -0.8(5) . . . . ?
C29 C30 C31 C32 -0.2(5) . . . . ?
C30 C31 C32 C33 0.1(5) . . . . ?
C30 C31 C32 C34 -178.5(4) . . . . ?
C29 N3 C33 C32 -1.9(4) . . . . ?
Mn2 N3 C33 C32 176.1(2) . . . . ?
C29 N3 C33 C37 178.4(3) . . . . ?
Mn2 N3 C33 C37 -3.6(3) . . . . ?
C31 C32 C33 N3 1.0(5) . . . . ?
C34 C32 C33 N3 179.7(3) . . . . ?
C31 C32 C33 C37 -179.4(3) . . . . ?
C34 C32 C33 C37 -0.7(5) . . . . ?
C31 C32 C34 C35 -179.7(4) . . . . ?
C33 C32 C34 C35 1.6(6) . . . . ?
C32 C34 C35 C36 -1.3(7) . . . . ?
C34 C35 C36 C38 -178.2(4) . . . . ?
C34 C35 C36 C37 0.0(6) . . . . ?
C40 N4 C37 C36 0.6(5) . . . . ?
Mn2 N4 C37 C36 -174.7(2) . . . . ?
C40 N4 C37 C33 -178.5(3) . . . . ?
Mn2 N4 C37 C33 6.2(3) . . . . ?
C38 C36 C37 N4 0.2(5) . . . . ?
C35 C36 C37 N4 -178.2(3) . . . . ?
C38 C36 C37 C33 179.3(3) . . . . ?
C35 C36 C37 C33 0.9(5) . . . . ?
N3 C33 C37 N4 -1.8(4) . . . . ?
C32 C33 C37 N4 178.6(3) . . . . ?
N3 C33 C37 C36 179.1(3) . . . . ?
C32 C33 C37 C36 -0.5(4) . . . . ?
C37 C36 C38 C39 -0.9(6) . . . . ?
C35 C36 C38 C39 177.4(4) . . . . ?
C36 C38 C39 C40 0.8(7) . . . . ?
C37 N4 C40 C39 -0.7(5) . . . . ?
Mn2 N4 C40 C39 174.0(3) . . . . ?
C38 C39 C40 N4 0.0(7) . . . . ?

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
C18 H18 O1 0.93 2.50 3.144(4) 126.7 2_776
C17 H17 O8 0.93 2.60 3.156(4) 118.8 1_665
C7 H7 O6 0.93 2.62 3.310(4) 131.9 1_655
C7 H7 O6 0.93 2.62 3.310(4) 131.9 1_655
C17 H17 O8 0.93 2.60 3.156(4) 118.8 1_665
C18 H18 O1 0.93 2.50 3.144(4) 126.7 2_776

_refine_diff_density_max         0.346
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_441-10Cd
_database_code_depnum_ccdc_archive 'CCDC 1997300'
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-24 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            'C21 H15 Cd2 N O11'
_chemical_formula_weight         682.14

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.6533(8)
_cell_length_b                   10.2886(7)
_cell_length_c                   12.0303(11)
_cell_angle_alpha                81.518(7)
_cell_angle_beta                 84.740(7)
_cell_angle_gamma                69.490(7)
_cell_volume                     1105.83(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6562
_cell_measurement_theta_min      3.428
_cell_measurement_theta_max      25.047

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   0.640
_exptl_transmission_factor_max   0.672
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.987
_shelx_estimated_absorpt_T_min   0.658
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.692
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6562
_diffrn_reflns_av_unetI/netI     0.0662
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.428
_diffrn_reflns_theta_max         25.047
_diffrn_reflns_theta_full        25.047
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             3918
_reflns_number_gt                3088
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0096P)²+0.1966P] 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         3918
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0696
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_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
Cd1 Cd 0.58990(4) 0.81158(3) 0.47211(3) 0.02233(11) Uani 1 1 d . . . . .
Cd2 Cd 0.97808(4) 0.79661(4) 0.41165(3) 0.03206(12) Uani 1 1 d . . . . .
N1 N 0.9562(5) 0.9720(5) 0.2664(4) 0.0400(12) Uani 1 1 d . . . . .
O1 O 0.7943(4) 0.8578(3) 0.5487(3) 0.0268(8) Uani 1 1 d . . . . .
O2 O 0.9823(4) 0.6695(4) 0.6046(3) 0.0388(10) Uani 1 1 d . . . . .
O3 O 0.5808(4) 1.0977(3) 0.6725(3) 0.0354(9) Uani 1 1 d . . . . .
O4 O 0.4840(3) 0.9522(3) 0.6195(3) 0.0268(8) Uani 1 1 d . . . . .
O5 O 0.6177(4) 0.7889(3) 1.0684(3) 0.0315(9) Uani 1 1 d . . . . .
O6 O 0.7884(3) 0.7338(3) 1.3529(3) 0.0290(9) Uani 1 1 d . . . . .
O7 O 0.9026(4) 0.6730(4) 1.1896(3) 0.0420(10) Uani 1 1 d . . . . .
O8 O 0.3542(4) 0.3870(3) 1.3938(3) 0.0303(8) Uani 1 1 d . . . . .
O9 O 0.5772(4) 0.3089(3) 1.4573(3) 0.0379(9) Uani 1 1 d . . . . .
O10 O 1.1370(4) 0.6290(4) 0.3202(3) 0.0594(13) Uani 1 1 d . . . . .
H1W H 1.2042 0.5532 0.3436 0.071 Uiso 1 1 d R U . . .
H2W H 1.0640 0.6432 0.2799 0.071 Uiso 1 1 d R U . . .
O11 O 1.1521(4) 0.8632(4) 0.4804(3) 0.0528(12) Uani 1 1 d . . . . .
H3W H 1.2391 0.8045 0.4879 0.063 Uiso 1 1 d R U . . .
H4W H 1.1655 0.9371 0.4540 0.063 Uiso 1 1 d R U . . .
C1 C 0.8623(5) 0.7587(5) 0.6248(4) 0.0244(12) Uani 1 1 d . . . . .
C2 C 0.7888(5) 0.7596(5) 0.7405(4) 0.0221(11) Uani 1 1 d . . . . .
C3 C 0.6576(5) 0.8645(5) 0.7654(4) 0.0214(11) Uani 1 1 d . . . . .
C4 C 0.5715(6) 0.9779(5) 0.6791(4) 0.0251(12) Uani 1 1 d . . . . .
C5 C 0.6004(5) 0.8697(5) 0.8758(4) 0.0234(11) Uani 1 1 d . . . . .
H5 H 0.5146 0.9420 0.8931 0.028 Uiso 1 1 calc R U . . .
C6 C 0.6712(6) 0.7674(5) 0.9595(4) 0.0244(12) Uani 1 1 d . . . . .
C7 C 0.7979(6) 0.6577(5) 0.9349(4) 0.0324(13) Uani 1 1 d . . . . .
H7 H 0.8429 0.5867 0.9911 0.039 Uiso 1 1 calc R U . . .
C8 C 0.8560(5) 0.6552(5) 0.8261(4) 0.0261(12) Uani 1 1 d . . . . .
H8 H 0.9417 0.5825 0.8094 0.031 Uiso 1 1 calc R U . . .
C9 C 0.5988(6) 0.6769(5) 1.1393(4) 0.0265(12) Uani 1 1 d . . . . .
C10 C 0.6763(5) 0.6316(5) 1.2387(4) 0.0221(11) Uani 1 1 d . . . . .
C11 C 0.7974(6) 0.6849(5) 1.2589(4) 0.0273(12) Uani 1 1 d . . . . .
C12 C 0.6397(5) 0.5357(5) 1.3174(4) 0.0245(12) Uani 1 1 d . . . . .
H12 H 0.6895 0.5055 1.3841 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5303(5) 0.4829(5) 1.2997(4) 0.0221(11) Uani 1 1 d . . . . .
C14 C 0.4850(6) 0.3878(5) 1.3888(4) 0.0244(12) Uani 1 1 d . . . . .
C15 C 0.4585(6) 0.5257(5) 1.1986(4) 0.0325(13) Uani 1 1 d . . . . .
H15 H 0.3870 0.4894 1.1845 0.039 Uiso 1 1 calc R U . . .
C16 C 0.4936(6) 0.6221(5) 1.1190(4) 0.0324(13) Uani 1 1 d . . . . .
H16 H 0.4459 0.6501 1.0513 0.039 Uiso 1 1 calc R U . . .
C17 C 0.8303(8) 1.0787(7) 0.2482(6) 0.064(2) Uani 1 1 d . . . . .
H17 H 0.7499 1.0848 0.2986 0.076 Uiso 1 1 calc R U . . .
C18 C 0.8151(11) 1.1810(8) 0.1568(7) 0.083(3) Uani 1 1 d . . . . .
H18 H 0.7260 1.2547 0.1461 0.100 Uiso 1 1 calc R U . . .
C19 C 0.9330(11) 1.1720(8) 0.0827(7) 0.077(3) Uani 1 1 d . . . . .
H19 H 0.9246 1.2395 0.0206 0.093 Uiso 1 1 calc R U . . .
C20 C 1.0632(9) 1.0636(8) 0.0998(6) 0.065(2) Uani 1 1 d . . . . .
H20 H 1.1445 1.0559 0.0500 0.078 Uiso 1 1 calc R U . . .
C21 C 1.0710(8) 0.9649(7) 0.1939(5) 0.0521(17) Uani 1 1 d . . . . .
H21 H 1.1596 0.8913 0.2067 0.063 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
Cd1 O6 2.264(3) 1_554 ?
Cd1 O8 2.341(3) 2_667 ?
Cd1 O3 2.363(3) 2_676 ?
Cd1 O4 2.381(3) . ?
Cd1 O9 2.387(4) 2_667 ?
Cd1 O4 2.402(3) 2_676 ?
Cd1 O1 2.468(3) . ?
Cd1 C14 2.708(5) 2_667 ?
Cd1 C4 2.724(5) 2_676 ?
Cd2 O10 2.221(4) . ?
Cd2 O11 2.281(3) . ?
Cd2 N1 2.286(5) . ?
Cd2 O1 2.291(3) . ?
Cd2 O6 2.339(3) 1_554 ?
Cd2 O2 2.487(4) . ?
Cd2 H2W 2.2958 . ?
N1 C17 1.331(7) . ?
N1 C21 1.334(7) . ?
O1 C1 1.293(5) . ?
O2 C1 1.229(5) . ?
O3 C4 1.258(5) . ?
O3 Cd1 2.363(3) 2_676 ?
O4 C4 1.274(5) . ?
O4 Cd1 2.402(3) 2_676 ?
O5 C9 1.384(6) . ?
O5 C6 1.383(5) . ?
O6 C11 1.289(5) . ?
O6 Cd1 2.264(3) 1_556 ?
O6 Cd2 2.339(3) 1_556 ?
O7 C11 1.237(6) . ?
O8 C14 1.261(6) . ?
O8 Cd1 2.341(3) 2_667 ?
O9 C14 1.249(5) . ?
O9 Cd1 2.387(4) 2_667 ?
O10 H1W 0.8500 . ?
O10 H2W 0.8499 . ?
O11 H3W 0.8489 . ?
O11 H4W 0.8286 . ?
C1 C2 1.504(6) . ?
C2 C3 1.388(6) . ?
C2 C8 1.394(6) . ?
C3 C5 1.392(6) . ?
C3 C4 1.500(6) . ?
C4 Cd1 2.724(5) 2_676 ?
C5 C6 1.378(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(6) . ?
C7 C8 1.375(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C16 1.378(7) . ?
C9 C10 1.401(6) . ?
C10 C12 1.379(6) . ?
C10 C11 1.505(7) . ?
C12 C13 1.390(6) . ?
C12 H12 0.9300 . ?
C13 C15 1.392(6) . ?
C13 C14 1.484(6) . ?
C14 Cd1 2.708(5) 2_667 ?
C15 C16 1.382(7) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.385(9) . ?
C17 H17 0.9300 . ?
C18 C19 1.365(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(10) . ?
C19 H19 0.9300 . ?
C20 C21 1.393(8) . ?
C20 H20 0.9300 . ?
C21 H21 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
O6 Cd1 O8 97.73(12) 1_554 2_667 ?
O6 Cd1 O3 94.32(12) 1_554 2_676 ?
O8 Cd1 O3 133.79(12) 2_667 2_676 ?
O6 Cd1 O4 146.01(11) 1_554 . ?
O8 Cd1 O4 88.94(11) 2_667 . ?
O3 Cd1 O4 104.94(11) 2_676 . ?
O6 Cd1 O9 125.94(12) 1_554 2_667 ?
O8 Cd1 O9 55.01(11) 2_667 2_667 ?
O3 Cd1 O9 82.08(12) 2_676 2_667 ?
O4 Cd1 O9 84.92(12) . 2_667 ?
O6 Cd1 O4 94.04(12) 1_554 2_676 ?
O8 Cd1 O4 164.07(11) 2_667 2_676 ?
O3 Cd1 O4 55.33(10) 2_676 2_676 ?
O4 Cd1 O4 75.34(12) . 2_676 ?
O9 Cd1 O4 124.51(11) 2_667 2_676 ?
O6 Cd1 O1 74.03(10) 1_554 . ?
O8 Cd1 O1 85.74(11) 2_667 . ?
O3 Cd1 O1 140.38(11) 2_676 . ?
O4 Cd1 O1 73.29(11) . . ?
O9 Cd1 O1 135.57(11) 2_667 . ?
O4 Cd1 O1 87.23(11) 2_676 . ?
O6 Cd1 C14 116.03(13) 1_554 2_667 ?
O8 Cd1 C14 27.73(12) 2_667 2_667 ?
O3 Cd1 C14 108.82(13) 2_676 2_667 ?
O4 Cd1 C14 84.20(13) . 2_667 ?
O9 Cd1 C14 27.46(12) 2_667 2_667 ?
O4 Cd1 C14 148.05(14) 2_676 2_667 ?
O1 Cd1 C14 110.30(12) . 2_667 ?
O6 Cd1 C4 95.37(13) 1_554 2_676 ?
O8 Cd1 C4 158.43(14) 2_667 2_676 ?
O3 Cd1 C4 27.47(12) 2_676 2_676 ?
O4 Cd1 C4 89.72(13) . 2_676 ?
O9 Cd1 C4 103.44(14) 2_667 2_676 ?
O4 Cd1 C4 27.87(12) 2_676 2_676 ?
O1 Cd1 C4 114.42(13) . 2_676 ?
C14 Cd1 C4 130.80(15) 2_667 2_676 ?
O10 Cd2 O11 96.08(14) . . ?
O10 Cd2 N1 95.54(17) . . ?
O11 Cd2 N1 87.77(15) . . ?
O10 Cd2 O1 148.10(14) . . ?
O11 Cd2 O1 99.65(13) . . ?
N1 Cd2 O1 112.58(15) . . ?
O10 Cd2 O6 87.66(12) . 1_554 ?
O11 Cd2 O6 175.73(13) . 1_554 ?
N1 Cd2 O6 93.95(14) . 1_554 ?
O1 Cd2 O6 76.08(11) . 1_554 ?
O10 Cd2 O2 100.63(13) . . ?
O11 Cd2 O2 82.21(13) . . ?
N1 Cd2 O2 161.76(13) . . ?
O1 Cd2 O2 54.83(11) . . ?
O6 Cd2 O2 95.09(12) 1_554 . ?
O10 Cd2 H2W 21.6 . . ?
O11 Cd2 H2W 115.6 . . ?
N1 Cd2 H2W 87.1 . . ?
O1 Cd2 H2W 140.6 . . ?
O6 Cd2 H2W 68.4 1_554 . ?
O2 Cd2 H2W 111.0 . . ?
C17 N1 C21 118.3(6) . . ?
C17 N1 Cd2 122.4(5) . . ?
C21 N1 Cd2 119.3(4) . . ?
C1 O1 Cd2 95.2(3) . . ?
C1 O1 Cd1 112.2(3) . . ?
Cd2 O1 Cd1 102.16(11) . . ?
C1 O2 Cd2 87.8(3) . . ?
C4 O3 Cd1 92.5(3) . 2_676 ?
C4 O4 Cd1 117.8(3) . . ?
C4 O4 Cd1 90.3(3) . 2_676 ?
Cd1 O4 Cd1 104.66(12) . 2_676 ?
C9 O5 C6 117.9(4) . . ?
C11 O6 Cd1 129.6(3) . 1_556 ?
C11 O6 Cd2 122.4(3) . 1_556 ?
Cd1 O6 Cd2 107.15(12) 1_556 1_556 ?
C14 O8 Cd1 92.5(3) . 2_667 ?
C14 O9 Cd1 90.8(3) . 2_667 ?
Cd2 O10 H1W 131.4 . . ?
Cd2 O10 H2W 84.2 . . ?
H1W O10 H2W 130.3 . . ?
Cd2 O11 H3W 118.7 . . ?
Cd2 O11 H4W 121.0 . . ?
H3W O11 H4W 103.8 . . ?
O2 C1 O1 122.0(5) . . ?
O2 C1 C2 121.4(5) . . ?
O1 C1 C2 116.6(4) . . ?
C3 C2 C8 118.9(5) . . ?
C3 C2 C1 121.6(4) . . ?
C8 C2 C1 119.4(4) . . ?
C2 C3 C5 120.0(4) . . ?
C2 C3 C4 123.6(4) . . ?
C5 C3 C4 116.4(4) . . ?
O3 C4 O4 121.9(4) . . ?
O3 C4 C3 119.1(4) . . ?
O4 C4 C3 118.8(4) . . ?
O3 C4 Cd1 60.1(2) . 2_676 ?
O4 C4 Cd1 61.8(2) . 2_676 ?
C3 C4 Cd1 178.1(3) . 2_676 ?
C6 C5 C3 119.8(4) . . ?
C6 C5 H5 120.1 . . ?
C3 C5 H5 120.1 . . ?
C5 C6 C7 120.8(5) . . ?
C5 C6 O5 116.1(4) . . ?
C7 C6 O5 122.8(4) . . ?
C8 C7 C6 119.1(5) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C2 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C2 C8 H8 119.4 . . ?
C16 C9 O5 120.5(4) . . ?
C16 C9 C10 120.6(5) . . ?
O5 C9 C10 118.5(4) . . ?
C12 C10 C9 118.2(4) . . ?
C12 C10 C11 120.8(4) . . ?
C9 C10 C11 121.0(5) . . ?
O7 C11 O6 123.5(5) . . ?
O7 C11 C10 119.8(4) . . ?
O6 C11 C10 116.5(5) . . ?
C10 C12 C13 121.8(4) . . ?
C10 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C12 C13 C15 118.9(5) . . ?
C12 C13 C14 120.9(4) . . ?
C15 C13 C14 120.2(4) . . ?
O9 C14 O8 120.9(5) . . ?
O9 C14 C13 119.6(5) . . ?
O8 C14 C13 119.5(4) . . ?
O9 C14 Cd1 61.8(3) . 2_667 ?
O8 C14 Cd1 59.7(2) . 2_667 ?
C13 C14 Cd1 171.5(3) . 2_667 ?
C16 C15 C13 120.0(5) . . ?
C16 C15 H15 120.0 . . ?
C13 C15 H15 120.0 . . ?
C9 C16 C15 120.4(4) . . ?
C9 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N1 C17 C18 122.2(8) . . ?
N1 C17 H17 118.9 . . ?
C18 C17 H17 118.9 . . ?
C19 C18 C17 118.9(8) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.8(8) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 118.2(7) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
N1 C21 C20 122.5(7) . . ?
N1 C21 H21 118.7 . . ?
C20 C21 H21 118.7 . . ?

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
Cd2 O2 C1 O1 3.3(4) . . . . ?
Cd2 O2 C1 C2 -175.3(4) . . . . ?
Cd2 O1 C1 O2 -3.6(5) . . . . ?
Cd1 O1 C1 O2 101.8(5) . . . . ?
Cd2 O1 C1 C2 175.1(3) . . . . ?
Cd1 O1 C1 C2 -79.5(4) . . . . ?
O2 C1 C2 C3 176.3(4) . . . . ?
O1 C1 C2 C3 -2.4(6) . . . . ?
O2 C1 C2 C8 -1.7(7) . . . . ?
O1 C1 C2 C8 179.6(4) . . . . ?
C8 C2 C3 C5 4.3(7) . . . . ?
C1 C2 C3 C5 -173.6(4) . . . . ?
C8 C2 C3 C4 -176.8(4) . . . . ?
C1 C2 C3 C4 5.2(7) . . . . ?
Cd1 O3 C4 O4 -2.6(5) 2_676 . . . ?
Cd1 O3 C4 C3 -178.1(4) 2_676 . . . ?
Cd1 O4 C4 O3 109.3(5) . . . . ?
Cd1 O4 C4 O3 2.5(5) 2_676 . . . ?
Cd1 O4 C4 C3 -75.2(5) . . . . ?
Cd1 O4 C4 C3 178.0(4) 2_676 . . . ?
Cd1 O4 C4 Cd1 106.8(2) . . . 2_676 ?
C2 C3 C4 O3 -101.9(6) . . . . ?
C5 C3 C4 O3 77.0(6) . . . . ?
C2 C3 C4 O4 82.5(6) . . . . ?
C5 C3 C4 O4 -98.6(5) . . . . ?
C2 C3 C5 C6 -2.6(7) . . . . ?
C4 C3 C5 C6 178.5(4) . . . . ?
C3 C5 C6 C7 -1.1(7) . . . . ?
C3 C5 C6 O5 172.7(4) . . . . ?
C9 O5 C6 C5 135.4(4) . . . . ?
C9 O5 C6 C7 -51.0(7) . . . . ?
C5 C6 C7 C8 2.8(7) . . . . ?
O5 C6 C7 C8 -170.5(4) . . . . ?
C6 C7 C8 C2 -0.9(7) . . . . ?
C3 C2 C8 C7 -2.6(7) . . . . ?
C1 C2 C8 C7 175.4(4) . . . . ?
C6 O5 C9 C16 -66.6(6) . . . . ?
C6 O5 C9 C10 120.7(5) . . . . ?
C16 C9 C10 C12 -2.8(7) . . . . ?
O5 C9 C10 C12 169.8(4) . . . . ?
C16 C9 C10 C11 176.5(5) . . . . ?
O5 C9 C10 C11 -10.8(7) . . . . ?
Cd1 O6 C11 O7 164.1(4) 1_556 . . . ?
Cd2 O6 C11 O7 -3.5(7) 1_556 . . . ?
Cd1 O6 C11 C10 -20.0(6) 1_556 . . . ?
Cd2 O6 C11 C10 172.4(3) 1_556 . . . ?
C12 C10 C11 O7 124.0(5) . . . . ?
C9 C10 C11 O7 -55.4(7) . . . . ?
C12 C10 C11 O6 -52.1(7) . . . . ?
C9 C10 C11 O6 128.6(5) . . . . ?
C9 C10 C12 C13 0.7(7) . . . . ?
C11 C10 C12 C13 -178.7(4) . . . . ?
C10 C12 C13 C15 1.6(7) . . . . ?
C10 C12 C13 C14 -175.5(4) . . . . ?
Cd1 O9 C14 O8 9.0(5) 2_667 . . . ?
Cd1 O9 C14 C13 -170.4(4) 2_667 . . . ?
Cd1 O8 C14 O9 -9.2(5) 2_667 . . . ?
Cd1 O8 C14 C13 170.2(4) 2_667 . . . ?
C12 C13 C14 O9 -30.1(7) . . . . ?
C15 C13 C14 O9 152.8(5) . . . . ?
C12 C13 C14 O8 150.4(5) . . . . ?
C15 C13 C14 O8 -26.6(7) . . . . ?
C12 C13 C15 C16 -1.8(8) . . . . ?
C14 C13 C15 C16 175.3(5) . . . . ?
O5 C9 C16 C15 -169.8(5) . . . . ?
C10 C9 C16 C15 2.7(8) . . . . ?
C13 C15 C16 C9 -0.4(8) . . . . ?
C21 N1 C17 C18 0.4(9) . . . . ?
Cd2 N1 C17 C18 -176.6(5) . . . . ?
N1 C17 C18 C19 0.2(11) . . . . ?
C17 C18 C19 C20 -0.3(11) . . . . ?
C18 C19 C20 C21 -0.1(10) . . . . ?
C17 N1 C21 C20 -0.9(8) . . . . ?
Cd2 N1 C21 C20 176.3(4) . . . . ?
C19 C20 C21 N1 0.7(9) . . . . ?

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
C17 H17 O4 0.93 2.51 3.388(9) 157.8 2_676
O11 H4W O1 0.83 2.27 3.057(5) 158.5 2_776
O11 H3W O9 0.85 1.86 2.693(5) 164.5 2_767
O10 H1W O8 0.85 1.87 2.722(5) 179.2 1_654
O11 H3W O9 0.85 1.86 2.693(5) 164.5 2_767
O11 H4W O1 0.83 2.27 3.057(5) 158.5 2_776
C17 H17 O4 0.93 2.51 3.388(9) 157.8 2_676

_refine_diff_density_max         0.679
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.119

####################################################################### 
# 
# 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_439-5Cd
_database_code_depnum_ccdc_archive 'CCDC 1997297'
_audit_update_record             
;
2020-04-16 deposited with the CCDC.	2020-08-24 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            'C40 H22 Cd2 N4 O9'
_chemical_formula_weight         927.41

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.2839(4)
_cell_length_b                   9.7926(5)
_cell_length_c                   18.8722(10)
_cell_angle_alpha                80.210(4)
_cell_angle_beta                 89.150(4)
_cell_angle_gamma                81.519(4)
_cell_volume                     1672.17(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10578
_cell_measurement_theta_min      3.286
_cell_measurement_theta_max      25.049

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_F_000             916
_exptl_transmission_factor_min   0.742
_exptl_transmission_factor_max   0.786
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.340
_shelx_estimated_absorpt_T_min   0.748
_shelx_estimated_absorpt_T_max   0.794
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10578
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.286
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5911
_reflns_number_gt                4454
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0159P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5911
_refine_ls_number_parameters     496
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0778
_refine_ls_wR_factor_gt          0.0663
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_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 1.34729(3) 0.84705(4) 0.36569(2) 0.02725(11) Uani 1 1 d . . . . .
Cd2 Cd 1.30392(3) 0.94376(4) 0.17423(2) 0.03066(12) Uani 1 1 d . . . . .
N1 N 1.2636(4) 0.8703(4) 0.4826(2) 0.0343(11) Uani 1 1 d . . . . .
N2 N 1.3432(4) 0.6238(4) 0.4353(2) 0.0376(12) Uani 1 1 d . . . . .
N3 N 1.0568(4) 1.0007(4) 0.1541(2) 0.0326(10) Uani 1 1 d . . . . .
N4 N 1.2413(5) 0.8213(4) 0.0874(2) 0.0385(11) Uani 1 1 d . . . . .
O1 O 1.0909(3) 0.8192(4) 0.3501(2) 0.0403(10) Uani 1 1 d . . . . .
O2 O 1.2479(3) 0.7577(3) 0.26778(19) 0.0321(9) Uani 1 1 d . . . . .
O3 O 0.5592(3) 0.7720(4) 0.3148(2) 0.0477(11) Uani 1 1 d . . . . .
O4 O 0.5227(3) 0.8212(4) 0.1942(2) 0.0470(10) Uani 1 1 d . . . . .
O5 O 0.6810(3) 0.5520(4) 0.16232(19) 0.0368(9) Uani 1 1 d . . . . .
O6 O 0.4423(4) 0.0569(4) 0.3686(2) 0.0522(11) Uani 1 1 d . . . . .
O7 O 0.3040(3) 0.0598(4) 0.2742(2) 0.0386(9) Uani 1 1 d . . . . .
O8 O 0.2031(4) 0.3189(4) 0.1397(2) 0.0588(12) Uani 1 1 d . . . . .
O9 O 0.3738(3) 0.1424(4) 0.12058(19) 0.0373(9) Uani 1 1 d . . . . .
C1 C 1.1215(5) 0.7654(5) 0.2957(3) 0.0265(12) Uani 1 1 d . . . . .
C2 C 1.0060(4) 0.7056(5) 0.2608(3) 0.0221(11) Uani 1 1 d . . . . .
C3 C 0.8615(4) 0.7530(5) 0.2722(3) 0.0246(11) Uani 1 1 d . . . . .
H3 H 0.8379 0.8185 0.3024 0.029 Uiso 1 1 calc R U . . .
C4 C 0.7507(4) 0.7051(5) 0.2395(3) 0.0240(11) Uani 1 1 d . . . . .
C5 C 0.5957(5) 0.7705(5) 0.2501(3) 0.0336(13) Uani 1 1 d . . . . .
C6 C 0.7889(5) 0.6023(5) 0.1985(3) 0.0267(12) Uani 1 1 d . . . . .
C7 C 0.9319(5) 0.5492(5) 0.1881(3) 0.0299(12) Uani 1 1 d . . . . .
H7 H 0.9548 0.4782 0.1610 0.036 Uiso 1 1 calc R U . . .
C8 C 1.0420(5) 0.6034(5) 0.2188(3) 0.0258(11) Uani 1 1 d . . . . .
H8 H 1.1392 0.5708 0.2110 0.031 Uiso 1 1 calc R U . . .
C9 C 0.6105(5) 0.4493(5) 0.2015(3) 0.0296(12) Uani 1 1 d . . . . .
C10 C 0.6445(5) 0.3899(6) 0.2719(3) 0.0360(13) Uani 1 1 d . . . . .
H10 H 0.7141 0.4217 0.2973 0.043 Uiso 1 1 calc R U . . .
C11 C 0.5715(5) 0.2807(5) 0.3040(3) 0.0356(13) Uani 1 1 d . . . . .
H11 H 0.5936 0.2399 0.3515 0.043 Uiso 1 1 calc R U . . .
C12 C 0.4666(5) 0.2307(5) 0.2671(3) 0.0295(12) Uani 1 1 d . . . . .
C13 C 0.4008(6) 0.1091(5) 0.3057(3) 0.0355(13) Uani 1 1 d . . . . .
C14 C 0.4322(5) 0.2962(5) 0.1966(3) 0.0266(12) Uani 1 1 d . . . . .
C15 C 0.3235(5) 0.2495(6) 0.1490(3) 0.0330(13) Uani 1 1 d . . . . .
C16 C 0.5034(5) 0.4057(5) 0.1644(3) 0.0296(12) Uani 1 1 d . . . . .
H16 H 0.4788 0.4499 0.1176 0.036 Uiso 1 1 calc R U . . .
C17 C 1.2306(6) 0.9895(6) 0.5072(3) 0.0494(17) Uani 1 1 d . . . . .
H17 H 1.2704 1.0674 0.4848 0.059 Uiso 1 1 calc R U . . .
C18 C 1.1382(6) 1.0027(6) 0.5654(3) 0.0548(18) Uani 1 1 d . . . . .
H18 H 1.1191 1.0876 0.5820 0.066 Uiso 1 1 calc R U . . .
C19 C 1.0768(6) 0.8923(7) 0.5975(3) 0.0503(16) Uani 1 1 d . . . . .
H19 H 1.0115 0.9020 0.6348 0.060 Uiso 1 1 calc R U . . .
C20 C 1.1111(5) 0.7632(6) 0.5748(3) 0.0370(13) Uani 1 1 d . . . . .
C21 C 1.2079(5) 0.7566(5) 0.5164(3) 0.0300(12) Uani 1 1 d . . . . .
C22 C 1.0545(6) 0.6389(7) 0.6065(3) 0.0522(17) Uani 1 1 d . . . . .
H22 H 0.9867 0.6428 0.6431 0.063 Uiso 1 1 calc R U . . .
C23 C 1.0975(6) 0.5181(7) 0.5842(3) 0.0512(17) Uani 1 1 d . . . . .
H23 H 1.0588 0.4393 0.6061 0.061 Uiso 1 1 calc R U . . .
C24 C 1.2010(6) 0.5038(6) 0.5278(3) 0.0412(14) Uani 1 1 d . . . . .
C25 C 1.2526(5) 0.6253(5) 0.4923(3) 0.0314(12) Uani 1 1 d . . . . .
C26 C 1.2566(7) 0.3773(7) 0.5062(4) 0.065(2) Uani 1 1 d . . . . .
H26 H 1.2305 0.2937 0.5303 0.078 Uiso 1 1 calc R U . . .
C27 C 1.3485(7) 0.3768(7) 0.4501(4) 0.067(2) Uani 1 1 d . . . . .
H27 H 1.3849 0.2928 0.4351 0.080 Uiso 1 1 calc R U . . .
C28 C 1.3886(6) 0.5017(6) 0.4149(4) 0.0521(17) Uani 1 1 d . . . . .
H28 H 1.4497 0.4996 0.3755 0.063 Uiso 1 1 calc R U . . .
C29 C 0.9678(6) 1.0887(6) 0.1856(3) 0.0464(16) Uani 1 1 d . . . . .
H29 H 1.0073 1.1384 0.2164 0.056 Uiso 1 1 calc R U . . .
C30 C 0.8171(7) 1.1112(7) 0.1751(4) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.7575 1.1723 0.1996 0.076 Uiso 1 1 calc R U . . .
C31 C 0.7593(6) 1.0424(7) 0.1288(4) 0.066(2) Uani 1 1 d . . . . .
H31 H 0.6593 1.0579 0.1204 0.080 Uiso 1 1 calc R U . . .
C32 C 0.8482(6) 0.9488(7) 0.0936(3) 0.0510(17) Uani 1 1 d . . . . .
C33 C 0.9991(5) 0.9315(5) 0.1069(3) 0.0354(13) Uani 1 1 d . . . . .
C34 C 0.7965(8) 0.8716(9) 0.0430(4) 0.076(2) Uani 1 1 d . . . . .
H34 H 0.6975 0.8837 0.0323 0.091 Uiso 1 1 calc R U . . .
C35 C 0.8878(9) 0.7833(9) 0.0112(4) 0.078(3) Uani 1 1 d . . . . .
H35 H 0.8506 0.7354 -0.0212 0.094 Uiso 1 1 calc R U . . .
C36 C 1.0400(8) 0.7595(7) 0.0251(3) 0.0581(18) Uani 1 1 d . . . . .
C37 C 1.0980(6) 0.8356(6) 0.0724(3) 0.0382(14) Uani 1 1 d . . . . .
C38 C 1.1382(12) 0.6683(8) -0.0064(4) 0.087(3) Uani 1 1 d . . . . .
H38 H 1.1052 0.6176 -0.0386 0.104 Uiso 1 1 calc R U . . .
C39 C 1.2806(11) 0.6522(8) 0.0091(4) 0.087(3) Uani 1 1 d . . . . .
H39 H 1.3456 0.5884 -0.0112 0.104 Uiso 1 1 calc R U . . .
C40 C 1.3313(7) 0.7310(6) 0.0556(4) 0.065(2) Uani 1 1 d . . . . .
H40 H 1.4308 0.7205 0.0649 0.078 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
Cd1 O3 2.256(3) 1_655 ?
Cd1 N2 2.356(4) . ?
Cd1 O6 2.362(3) 1_665 ?
Cd1 N1 2.365(4) . ?
Cd1 O2 2.423(3) . ?
Cd1 O7 2.456(4) 1_665 ?
Cd1 O1 2.463(3) . ?
Cd1 C13 2.736(5) 1_665 ?
Cd2 O4 2.204(3) 1_655 ?
Cd2 O9 2.217(3) 1_665 ?
Cd2 N3 2.301(4) . ?
Cd2 N4 2.316(4) . ?
Cd2 O7 2.363(3) 1_665 ?
Cd2 O2 2.422(3) . ?
N1 C17 1.321(6) . ?
N1 C21 1.353(6) . ?
N2 C28 1.326(6) . ?
N2 C25 1.357(6) . ?
N3 C29 1.315(6) . ?
N3 C33 1.366(6) . ?
N4 C40 1.337(6) . ?
N4 C37 1.347(6) . ?
O1 C1 1.243(5) . ?
O2 C1 1.276(5) . ?
O3 C5 1.265(6) . ?
O3 Cd1 2.256(3) 1_455 ?
O4 C5 1.249(7) . ?
O4 Cd2 2.204(3) 1_455 ?
O5 C9 1.383(5) . ?
O5 C6 1.412(5) . ?
O6 C13 1.252(7) . ?
O6 Cd1 2.362(3) 1_445 ?
O7 C13 1.278(6) . ?
O7 Cd2 2.363(3) 1_445 ?
O7 Cd1 2.456(4) 1_445 ?
O8 C15 1.218(6) . ?
O9 C15 1.282(5) . ?
O9 Cd2 2.217(3) 1_445 ?
C1 C2 1.504(6) . ?
C2 C3 1.379(5) . ?
C2 C8 1.381(6) . ?
C3 C4 1.385(6) . ?
C3 H3 0.9300 . ?
C4 C6 1.374(6) . ?
C4 C5 1.512(6) . ?
C6 C7 1.377(6) . ?
C7 C8 1.393(6) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.377(7) . ?
C9 C16 1.382(6) . ?
C10 C11 1.397(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(6) . ?
C11 H11 0.9300 . ?
C12 C14 1.394(7) . ?
C12 C13 1.492(6) . ?
C13 Cd1 2.736(5) 1_445 ?
C14 C16 1.390(6) . ?
C14 C15 1.529(7) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.345(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.394(7) . ?
C19 H19 0.9300 . ?
C20 C21 1.416(6) . ?
C20 C22 1.432(7) . ?
C21 C25 1.438(6) . ?
C22 C23 1.326(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.434(7) . ?
C23 H23 0.9300 . ?
C24 C26 1.394(7) . ?
C24 C25 1.407(7) . ?
C26 C27 1.349(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.388(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.396(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.351(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.389(8) . ?
C31 H31 0.9300 . ?
C32 C33 1.408(7) . ?
C32 C34 1.443(9) . ?
C33 C37 1.442(7) . ?
C34 C35 1.330(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.419(9) . ?
C35 H35 0.9300 . ?
C36 C38 1.381(9) . ?
C36 C37 1.414(7) . ?
C38 C39 1.339(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.391(9) . ?
C39 H39 0.9300 . ?
C40 H40 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
O3 Cd1 N2 91.37(14) 1_655 . ?
O3 Cd1 O6 86.54(13) 1_655 1_665 ?
N2 Cd1 O6 140.51(15) . 1_665 ?
O3 Cd1 N1 136.99(15) 1_655 . ?
N2 Cd1 N1 70.14(14) . . ?
O6 Cd1 N1 84.89(13) 1_665 . ?
O3 Cd1 O2 81.80(12) 1_655 . ?
N2 Cd1 O2 87.00(13) . . ?
O6 Cd1 O2 131.41(13) 1_665 . ?
N1 Cd1 O2 132.87(11) . . ?
O3 Cd1 O7 91.94(13) 1_655 1_665 ?
N2 Cd1 O7 164.93(13) . 1_665 ?
O6 Cd1 O7 54.41(13) 1_665 1_665 ?
N1 Cd1 O7 116.06(13) . 1_665 ?
O2 Cd1 O7 78.94(11) . 1_665 ?
O3 Cd1 O1 134.80(12) 1_655 . ?
N2 Cd1 O1 79.35(14) . . ?
O6 Cd1 O1 127.55(13) 1_665 . ?
N1 Cd1 O1 81.09(13) . . ?
O2 Cd1 O1 53.83(10) . . ?
O7 Cd1 O1 87.92(12) 1_665 . ?
O3 Cd1 C13 84.87(14) 1_655 1_665 ?
N2 Cd1 C13 167.21(17) . 1_665 ?
O6 Cd1 C13 27.19(15) 1_665 1_665 ?
N1 Cd1 C13 104.59(15) . 1_665 ?
O2 Cd1 C13 104.50(14) . 1_665 ?
O7 Cd1 C13 27.83(14) 1_665 1_665 ?
O1 Cd1 C13 111.85(15) . 1_665 ?
O4 Cd2 O9 97.36(13) 1_655 1_665 ?
O4 Cd2 N3 161.55(14) 1_655 . ?
O9 Cd2 N3 99.18(13) 1_665 . ?
O4 Cd2 N4 94.63(15) 1_655 . ?
O9 Cd2 N4 109.05(14) 1_665 . ?
N3 Cd2 N4 72.24(15) . . ?
O4 Cd2 O7 96.22(14) 1_655 1_665 ?
O9 Cd2 O7 80.59(12) 1_665 1_665 ?
N3 Cd2 O7 94.51(13) . 1_665 ?
N4 Cd2 O7 164.43(12) . 1_665 ?
O4 Cd2 O2 80.13(12) 1_655 . ?
O9 Cd2 O2 160.81(12) 1_665 . ?
N3 Cd2 O2 86.84(12) . . ?
N4 Cd2 O2 90.13(13) . . ?
O7 Cd2 O2 80.79(11) 1_665 . ?
C17 N1 C21 118.5(4) . . ?
C17 N1 Cd1 125.7(4) . . ?
C21 N1 Cd1 112.9(3) . . ?
C28 N2 C25 118.0(5) . . ?
C28 N2 Cd1 126.3(4) . . ?
C25 N2 Cd1 113.4(3) . . ?
C29 N3 C33 118.2(4) . . ?
C29 N3 Cd2 126.0(4) . . ?
C33 N3 Cd2 115.8(3) . . ?
C40 N4 C37 117.8(5) . . ?
C40 N4 Cd2 126.4(4) . . ?
C37 N4 Cd2 115.5(3) . . ?
C1 O1 Cd1 91.0(3) . . ?
C1 O2 Cd1 92.0(3) . . ?
C1 O2 Cd2 119.8(3) . . ?
Cd1 O2 Cd2 95.61(10) . . ?
C5 O3 Cd1 132.4(4) . 1_455 ?
C5 O4 Cd2 133.4(3) . 1_455 ?
C9 O5 C6 117.2(4) . . ?
C13 O6 Cd1 93.3(3) . 1_445 ?
C13 O7 Cd2 134.4(3) . 1_445 ?
C13 O7 Cd1 88.4(3) . 1_445 ?
Cd2 O7 Cd1 96.25(12) 1_445 1_445 ?
C15 O9 Cd2 114.3(3) . 1_445 ?
O1 C1 O2 122.8(4) . . ?
O1 C1 C2 119.2(4) . . ?
O2 C1 C2 118.0(4) . . ?
C3 C2 C8 119.7(4) . . ?
C3 C2 C1 119.0(4) . . ?
C8 C2 C1 121.3(4) . . ?
C2 C3 C4 121.4(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C6 C4 C3 117.9(4) . . ?
C6 C4 C5 124.0(4) . . ?
C3 C4 C5 118.1(4) . . ?
O4 C5 O3 128.5(5) . . ?
O4 C5 C4 116.3(5) . . ?
O3 C5 C4 115.1(5) . . ?
C4 C6 C7 122.2(4) . . ?
C4 C6 O5 120.4(4) . . ?
C7 C6 O5 117.4(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C2 C8 C7 119.7(4) . . ?
C2 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C10 C9 C16 121.0(4) . . ?
C10 C9 O5 123.8(4) . . ?
C16 C9 O5 115.2(5) . . ?
C9 C10 C11 118.2(5) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
C12 C11 C10 122.1(5) . . ?
C12 C11 H11 118.9 . . ?
C10 C11 H11 118.9 . . ?
C14 C12 C11 117.9(4) . . ?
C14 C12 C13 124.6(4) . . ?
C11 C12 C13 117.5(5) . . ?
O6 C13 O7 121.2(5) . . ?
O6 C13 C12 119.0(5) . . ?
O7 C13 C12 119.8(5) . . ?
O6 C13 Cd1 59.5(3) . 1_445 ?
O7 C13 Cd1 63.8(3) . 1_445 ?
C12 C13 Cd1 164.7(3) . 1_445 ?
C16 C14 C12 120.3(4) . . ?
C16 C14 C15 116.0(5) . . ?
C12 C14 C15 123.6(4) . . ?
O8 C15 O9 127.2(5) . . ?
O8 C15 C14 118.1(5) . . ?
O9 C15 C14 114.7(4) . . ?
C9 C16 C14 120.3(5) . . ?
C9 C16 H16 119.8 . . ?
C14 C16 H16 119.8 . . ?
N1 C17 C18 122.4(5) . . ?
N1 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C19 C18 C17 119.9(5) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C21 117.2(5) . . ?
C19 C20 C22 124.2(5) . . ?
C21 C20 C22 118.6(5) . . ?
N1 C21 C20 122.1(5) . . ?
N1 C21 C25 118.0(4) . . ?
C20 C21 C25 119.9(5) . . ?
C23 C22 C20 120.8(5) . . ?
C23 C22 H22 119.6 . . ?
C20 C22 H22 119.6 . . ?
C22 C23 C24 122.9(5) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C26 C24 C25 117.3(5) . . ?
C26 C24 C23 124.7(5) . . ?
C25 C24 C23 118.0(5) . . ?
N2 C25 C24 122.3(5) . . ?
N2 C25 C21 118.1(4) . . ?
C24 C25 C21 119.5(4) . . ?
C27 C26 C24 119.7(6) . . ?
C27 C26 H26 120.2 . . ?
C24 C26 H26 120.2 . . ?
C26 C27 C28 119.9(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
N2 C28 C27 122.6(5) . . ?
N2 C28 H28 118.7 . . ?
C27 C28 H28 118.7 . . ?
N3 C29 C30 123.3(6) . . ?
N3 C29 H29 118.3 . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 118.7(6) . . ?
C31 C30 H30 120.6 . . ?
C29 C30 H30 120.6 . . ?
C30 C31 C32 120.5(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C33 117.5(6) . . ?
C31 C32 C34 124.4(6) . . ?
C33 C32 C34 118.0(6) . . ?
N3 C33 C32 121.7(5) . . ?
N3 C33 C37 117.7(4) . . ?
C32 C33 C37 120.6(5) . . ?
C35 C34 C32 121.3(7) . . ?
C35 C34 H34 119.4 . . ?
C32 C34 H34 119.4 . . ?
C34 C35 C36 122.3(7) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 H35 118.8 . . ?
C38 C36 C35 124.1(7) . . ?
C38 C36 C37 116.8(7) . . ?
C35 C36 C37 119.1(6) . . ?
N4 C37 C36 122.8(5) . . ?
N4 C37 C33 118.6(4) . . ?
C36 C37 C33 118.6(5) . . ?
C39 C38 C36 120.6(7) . . ?
C39 C38 H38 119.7 . . ?
C36 C38 H38 119.7 . . ?
C38 C39 C40 120.0(7) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?
N4 C40 C39 122.0(7) . . ?
N4 C40 H40 119.0 . . ?
C39 C40 H40 119.0 . . ?

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
Cd1 O1 C1 O2 -6.2(5) . . . . ?
Cd1 O1 C1 C2 173.4(4) . . . . ?
Cd1 O2 C1 O1 6.3(5) . . . . ?
Cd2 O2 C1 O1 -91.4(5) . . . . ?
Cd1 O2 C1 C2 -173.3(4) . . . . ?
Cd2 O2 C1 C2 89.0(4) . . . . ?
O1 C1 C2 C3 22.8(7) . . . . ?
O2 C1 C2 C3 -157.5(4) . . . . ?
O1 C1 C2 C8 -156.2(5) . . . . ?
O2 C1 C2 C8 23.4(7) . . . . ?
C8 C2 C3 C4 -3.1(7) . . . . ?
C1 C2 C3 C4 177.8(4) . . . . ?
C2 C3 C4 C6 3.8(7) . . . . ?
C2 C3 C4 C5 -175.3(4) . . . . ?
Cd2 O4 C5 O3 2.6(9) 1_455 . . . ?
Cd2 O4 C5 C4 -173.7(3) 1_455 . . . ?
Cd1 O3 C5 O4 5.6(9) 1_455 . . . ?
Cd1 O3 C5 C4 -178.0(3) 1_455 . . . ?
C6 C4 C5 O4 -54.4(7) . . . . ?
C3 C4 C5 O4 124.6(5) . . . . ?
C6 C4 C5 O3 128.8(5) . . . . ?
C3 C4 C5 O3 -52.2(6) . . . . ?
C3 C4 C6 C7 -1.5(7) . . . . ?
C5 C4 C6 C7 177.5(5) . . . . ?
C3 C4 C6 O5 -178.3(4) . . . . ?
C5 C4 C6 O5 0.7(7) . . . . ?
C9 O5 C6 C4 -83.3(6) . . . . ?
C9 O5 C6 C7 99.7(5) . . . . ?
C4 C6 C7 C8 -1.4(7) . . . . ?
O5 C6 C7 C8 175.5(4) . . . . ?
C3 C2 C8 C7 0.1(7) . . . . ?
C1 C2 C8 C7 179.2(4) . . . . ?
C6 C7 C8 C2 2.1(7) . . . . ?
C6 O5 C9 C10 -3.2(7) . . . . ?
C6 O5 C9 C16 178.5(4) . . . . ?
C16 C9 C10 C11 2.4(8) . . . . ?
O5 C9 C10 C11 -175.9(4) . . . . ?
C9 C10 C11 C12 0.1(7) . . . . ?
C10 C11 C12 C14 -1.9(7) . . . . ?
C10 C11 C12 C13 177.2(4) . . . . ?
Cd1 O6 C13 O7 17.3(5) 1_445 . . . ?
Cd1 O6 C13 C12 -162.5(4) 1_445 . . . ?
Cd2 O7 C13 O6 -113.7(5) 1_445 . . . ?
Cd1 O7 C13 O6 -16.6(5) 1_445 . . . ?
Cd2 O7 C13 C12 66.0(7) 1_445 . . . ?
Cd1 O7 C13 C12 163.2(4) 1_445 . . . ?
Cd2 O7 C13 Cd1 -97.2(4) 1_445 . . 1_445 ?
C14 C12 C13 O6 178.5(5) . . . . ?
C11 C12 C13 O6 -0.5(7) . . . . ?
C14 C12 C13 O7 -1.2(7) . . . . ?
C11 C12 C13 O7 179.8(4) . . . . ?
C14 C12 C13 Cd1 98.5(15) . . . 1_445 ?
C11 C12 C13 Cd1 -80.5(16) . . . 1_445 ?
C11 C12 C14 C16 1.3(7) . . . . ?
C13 C12 C14 C16 -177.7(4) . . . . ?
C11 C12 C14 C15 177.8(4) . . . . ?
C13 C12 C14 C15 -1.2(7) . . . . ?
Cd2 O9 C15 O8 -80.9(6) 1_445 . . . ?
Cd2 O9 C15 C14 102.3(4) 1_445 . . . ?
C16 C14 C15 O8 -79.6(6) . . . . ?
C12 C14 C15 O8 103.7(6) . . . . ?
C16 C14 C15 O9 97.5(5) . . . . ?
C12 C14 C15 O9 -79.1(6) . . . . ?
C10 C9 C16 C14 -2.9(7) . . . . ?
O5 C9 C16 C14 175.5(4) . . . . ?
C12 C14 C16 C9 1.0(7) . . . . ?
C15 C14 C16 C9 -175.7(4) . . . . ?
C21 N1 C17 C18 -1.5(9) . . . . ?
Cd1 N1 C17 C18 157.9(5) . . . . ?
N1 C17 C18 C19 -1.5(10) . . . . ?
C17 C18 C19 C20 3.1(10) . . . . ?
C18 C19 C20 C21 -1.8(9) . . . . ?
C18 C19 C20 C22 178.5(6) . . . . ?
C17 N1 C21 C20 2.8(8) . . . . ?
Cd1 N1 C21 C20 -159.0(4) . . . . ?
C17 N1 C21 C25 -175.8(5) . . . . ?
Cd1 N1 C21 C25 22.3(6) . . . . ?
C19 C20 C21 N1 -1.2(8) . . . . ?
C22 C20 C21 N1 178.6(5) . . . . ?
C19 C20 C21 C25 177.4(5) . . . . ?
C22 C20 C21 C25 -2.9(8) . . . . ?
C19 C20 C22 C23 -176.8(6) . . . . ?
C21 C20 C22 C23 3.5(9) . . . . ?
C20 C22 C23 C24 -0.3(10) . . . . ?
C22 C23 C24 C26 175.4(7) . . . . ?
C22 C23 C24 C25 -3.5(9) . . . . ?
C28 N2 C25 C24 -3.0(8) . . . . ?
Cd1 N2 C25 C24 161.0(4) . . . . ?
C28 N2 C25 C21 177.5(5) . . . . ?
Cd1 N2 C25 C21 -18.6(6) . . . . ?
C26 C24 C25 N2 5.5(8) . . . . ?
C23 C24 C25 N2 -175.6(5) . . . . ?
C26 C24 C25 C21 -175.0(6) . . . . ?
C23 C24 C25 C21 4.0(8) . . . . ?
N1 C21 C25 N2 -2.6(7) . . . . ?
C20 C21 C25 N2 178.7(5) . . . . ?
N1 C21 C25 C24 177.8(5) . . . . ?
C20 C21 C25 C24 -0.9(8) . . . . ?
C25 C24 C26 C27 -4.2(10) . . . . ?
C23 C24 C26 C27 176.9(6) . . . . ?
C24 C26 C27 C28 0.8(11) . . . . ?
C25 N2 C28 C27 -0.8(9) . . . . ?
Cd1 N2 C28 C27 -162.4(5) . . . . ?
C26 C27 C28 N2 1.9(11) . . . . ?
C33 N3 C29 C30 2.3(8) . . . . ?
Cd2 N3 C29 C30 -175.0(4) . . . . ?
N3 C29 C30 C31 -1.9(9) . . . . ?
C29 C30 C31 C32 1.4(10) . . . . ?
C30 C31 C32 C33 -1.4(9) . . . . ?
C30 C31 C32 C34 -179.6(6) . . . . ?
C29 N3 C33 C32 -2.2(7) . . . . ?
Cd2 N3 C33 C32 175.4(4) . . . . ?
C29 N3 C33 C37 179.8(5) . . . . ?
Cd2 N3 C33 C37 -2.6(6) . . . . ?
C31 C32 C33 N3 1.7(8) . . . . ?
C34 C32 C33 N3 -179.9(5) . . . . ?
C31 C32 C33 C37 179.7(5) . . . . ?
C34 C32 C33 C37 -1.9(8) . . . . ?
C31 C32 C34 C35 -179.9(7) . . . . ?
C33 C32 C34 C35 1.9(10) . . . . ?
C32 C34 C35 C36 0.1(11) . . . . ?
C34 C35 C36 C38 179.7(7) . . . . ?
C34 C35 C36 C37 -2.2(10) . . . . ?
C40 N4 C37 C36 0.1(8) . . . . ?
Cd2 N4 C37 C36 -174.8(4) . . . . ?
C40 N4 C37 C33 179.3(5) . . . . ?
Cd2 N4 C37 C33 4.4(6) . . . . ?
C38 C36 C37 N4 -0.4(8) . . . . ?
C35 C36 C37 N4 -178.7(5) . . . . ?
C38 C36 C37 C33 -179.6(5) . . . . ?
C35 C36 C37 C33 2.1(8) . . . . ?
N3 C33 C37 N4 -1.2(7) . . . . ?
C32 C33 C37 N4 -179.3(5) . . . . ?
N3 C33 C37 C36 178.0(5) . . . . ?
C32 C33 C37 C36 0.0(7) . . . . ?
C35 C36 C38 C39 179.5(7) . . . . ?
C37 C36 C38 C39 1.4(10) . . . . ?
C36 C38 C39 C40 -2.0(12) . . . . ?
C37 N4 C40 C39 -0.7(9) . . . . ?
Cd2 N4 C40 C39 173.6(5) . . . . ?
C38 C39 C40 N4 1.7(11) . . . . ?

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
C18 H18 O1 0.93 2.46 3.140(6) 129.6 2_776
C7 H7 O8 0.93 2.65 3.350(6) 132.3 1_655

_refine_diff_density_max         0.609
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.106

####################################################################### 
# 
# 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_434-14Mn
_database_code_depnum_ccdc_archive 'CCDC 1997298'
_audit_update_record             
;
2020-08-17 deposited with the CCDC.	2020-08-24 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            'C36 H22 Mn2 N4 O9'
_chemical_formula_weight         764.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn -0.5299 2.8052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   9.1491(3)
_cell_length_b                   9.7813(4)
_cell_length_c                   18.2601(8)
_cell_angle_alpha                78.260(4)
_cell_angle_beta                 89.318(3)
_cell_angle_gamma                82.470(3)
_cell_volume                     1585.93(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    10040
_cell_measurement_theta_min      4.658
_cell_measurement_theta_max      65.998

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_F_000             776
_exptl_transmission_factor_min   0.265
_exptl_transmission_factor_max   0.281
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    7.047
_shelx_estimated_absorpt_T_min   0.306
_shelx_estimated_absorpt_T_max   0.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.306
_exptl_absorpt_correction_T_max  0.364
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10040
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.658
_diffrn_reflns_theta_max         65.998
_diffrn_reflns_theta_full        65.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5513
_reflns_number_gt                4962
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0371P)²+0.9531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00057(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5513
_refine_ls_number_parameters     461
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0832
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.091
_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
Mn1 Mn 0.29931(4) 0.30540(4) 0.36978(2) 0.02756(11) Uani 1 1 d . . . . .
Mn2 Mn 0.25331(4) 0.41669(4) 0.17650(2) 0.02813(11) Uani 1 1 d . . . . .
N1 N 0.2341(2) 0.3160(2) 0.49069(11) 0.0376(5) Uani 1 1 d . . . . .
N2 N 0.3005(2) 0.0834(2) 0.43675(12) 0.0412(5) Uani 1 1 d . . . . .
N3 N 0.2081(2) 0.3043(2) 0.08633(11) 0.0369(4) Uani 1 1 d . . . . .
N4 N 0.0104(2) 0.46662(19) 0.14978(11) 0.0339(4) Uani 1 1 d . . . . .
O1 O 0.50039(17) 0.2401(2) 0.31864(9) 0.0436(4) Uani 1 1 d . . . . .
O2 O 0.46762(17) 0.30523(19) 0.19443(9) 0.0423(4) Uani 1 1 d . . . . .
O3 O 1.04679(17) 0.28844(18) 0.35751(9) 0.0378(4) Uani 1 1 d . . . . .
O4 O 1.19879(15) 0.23315(16) 0.27064(9) 0.0310(3) Uani 1 1 d . . . . .
O5 O 0.62201(18) 0.03127(17) 0.16292(9) 0.0370(4) Uani 1 1 d . . . . .
O6 O 0.3024(2) -0.38674(18) 0.11775(10) 0.0441(4) Uani 1 1 d . . . . .
O7 O 0.1480(2) -0.1999(2) 0.13524(16) 0.0768(8) Uani 1 1 d . . . . .
O8 O 0.3945(3) -0.4952(2) 0.37137(10) 0.0595(6) Uani 1 1 d . . . . .
O9 O 0.25262(19) -0.48399(17) 0.27477(10) 0.0404(4) Uani 1 1 d . . . . .
C1 C 0.5400(2) 0.2459(2) 0.25243(13) 0.0313(5) Uani 1 1 d . . . . .
C2 C 0.6952(2) 0.1804(2) 0.24214(12) 0.0271(4) Uani 1 1 d . . . . .
C3 C 0.8083(2) 0.2273(2) 0.27621(12) 0.0261(4) Uani 1 1 d . . . . .
H3 H 0.7855 0.2929 0.3064 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9546(2) 0.1783(2) 0.26614(11) 0.0245(4) Uani 1 1 d . . . . .
C5 C 1.0726(2) 0.2379(2) 0.30058(12) 0.0272(5) Uani 1 1 d . . . . .
C6 C 0.9896(2) 0.0760(2) 0.22362(13) 0.0305(5) Uani 1 1 d . . . . .
H6 H 1.0877 0.0429 0.2165 0.037 Uiso 1 1 calc R U . . .
C7 C 0.8779(3) 0.0237(2) 0.19191(13) 0.0335(5) Uani 1 1 d . . . . .
H7 H 0.9003 -0.0477 0.1653 0.040 Uiso 1 1 calc R U . . .
C8 C 0.7327(2) 0.0781(2) 0.20010(12) 0.0294(5) Uani 1 1 d . . . . .
C9 C 0.5592(2) -0.0827(2) 0.20097(13) 0.0289(5) Uani 1 1 d . . . . .
C10 C 0.4492(2) -0.1247(2) 0.16263(13) 0.0310(5) Uani 1 1 d . . . . .
H10 H 0.4210 -0.0745 0.1149 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3804(2) -0.2405(2) 0.19435(13) 0.0302(5) Uani 1 1 d . . . . .
C12 C 0.2643(3) -0.2784(2) 0.14582(15) 0.0393(6) Uani 1 1 d . . . . .
C13 C 0.4222(3) -0.3138(2) 0.26655(13) 0.0330(5) Uani 1 1 d . . . . .
C14 C 0.3527(3) -0.4374(2) 0.30666(14) 0.0387(6) Uani 1 1 d . . . . .
C15 C 0.5331(3) -0.2696(3) 0.30376(14) 0.0402(6) Uani 1 1 d . . . . .
H15 H 0.5621 -0.3190 0.3515 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6017(3) -0.1545(2) 0.27206(14) 0.0377(6) Uani 1 1 d . . . . .
H16 H 0.6751 -0.1261 0.2981 0.045 Uiso 1 1 calc R U . . .
C17 C 0.2031(3) 0.4347(3) 0.51600(16) 0.0526(7) Uani 1 1 d . . . . .
H17 H 0.2392 0.5152 0.4902 0.063 Uiso 1 1 calc R U . . .
C18 C 0.1195(4) 0.4440(4) 0.57907(19) 0.0667(10) Uani 1 1 d . . . . .
H18 H 0.1020 0.5284 0.5957 0.080 Uiso 1 1 calc R U . . .
C19 C 0.0639(4) 0.3280(5) 0.61604(18) 0.0708(10) Uani 1 1 d . . . . .
H19 H 0.0040 0.3325 0.6572 0.085 Uiso 1 1 calc R U . . .
C20 C 0.0973(4) 0.2035(4) 0.59188(16) 0.0618(8) Uani 1 1 d . . . . .
H20 H 0.0616 0.1224 0.6172 0.074 Uiso 1 1 calc R U . . .
C21 C 0.1844(3) 0.1994(3) 0.52960(13) 0.0429(6) Uani 1 1 d . . . . .
C22 C 0.2316(4) 0.0693(3) 0.50213(14) 0.0500(7) Uani 1 1 d . . . . .
C23 C 0.2082(7) -0.0608(4) 0.5415(2) 0.1142(18) Uani 1 1 d . U . . .
H23 H 0.1568 -0.0691 0.5861 0.137 Uiso 1 1 calc R U . . .
C24 C 0.2611(8) -0.1784(4) 0.5148(3) 0.140(2) Uani 1 1 d . U . . .
H24 H 0.2489 -0.2674 0.5421 0.168 Uiso 1 1 calc R U . . .
C25 C 0.3311(6) -0.1649(4) 0.4485(2) 0.1020(16) Uani 1 1 d . U . . .
H25 H 0.3673 -0.2435 0.4293 0.122 Uiso 1 1 calc R U . . .
C26 C 0.3470(4) -0.0319(3) 0.41067(18) 0.0640(9) Uani 1 1 d . . . . .
H26 H 0.3925 -0.0216 0.3644 0.077 Uiso 1 1 calc R U . . .
C27 C 0.3107(4) 0.2220(3) 0.05743(15) 0.0537(7) Uani 1 1 d . . . . .
H27 H 0.4083 0.2152 0.0730 0.064 Uiso 1 1 calc R U . . .
C28 C 0.2769(5) 0.1459(3) 0.00480(17) 0.0717(10) Uani 1 1 d . . . . .
H28 H 0.3504 0.0894 -0.0149 0.086 Uiso 1 1 calc R U . . .
C29 C 0.1329(5) 0.1559(4) -0.01737(19) 0.0773(11) Uani 1 1 d . . . . .
H29 H 0.1075 0.1045 -0.0518 0.093 Uiso 1 1 calc R U . . .
C30 C 0.0272(4) 0.2408(3) 0.01083(16) 0.0617(8) Uani 1 1 d . . . . .
H30 H -0.0705 0.2497 -0.0049 0.074 Uiso 1 1 calc R U . . .
C31 C 0.0666(3) 0.3140(3) 0.06346(13) 0.0379(6) Uani 1 1 d . . . . .
C32 C -0.0424(3) 0.4063(2) 0.09762(13) 0.0362(5) Uani 1 1 d . . . . .
C33 C -0.1921(3) 0.4306(3) 0.07810(18) 0.0554(8) Uani 1 1 d . . . . .
H33 H -0.2274 0.3897 0.0413 0.067 Uiso 1 1 calc R U . . .
C34 C -0.2867(3) 0.5159(3) 0.1142(2) 0.0665(10) Uani 1 1 d . . . . .
H34 H -0.3870 0.5315 0.1026 0.080 Uiso 1 1 calc R U . . .
C35 C -0.2326(3) 0.5771(3) 0.1666(2) 0.0627(9) Uani 1 1 d . . . . .
H35 H -0.2948 0.6355 0.1912 0.075 Uiso 1 1 calc R U . . .
C36 C -0.0836(3) 0.5509(3) 0.18263(17) 0.0484(7) Uani 1 1 d . . . . .
H36 H -0.0467 0.5940 0.2181 0.058 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
Mn1 O1 2.1351(17) . ?
Mn1 O8 2.2431(18) 1_565 ?
Mn1 N2 2.264(2) . ?
Mn1 N1 2.299(2) . ?
Mn1 O4 2.3138(15) 1_455 ?
Mn1 O3 2.3545(15) 1_455 ?
Mn1 O9 2.4018(18) 1_565 ?
Mn2 O6 2.1036(17) 1_565 ?
Mn2 O2 2.1095(16) . ?
Mn2 O9 2.2071(16) 1_565 ?
Mn2 N3 2.2280(19) . ?
Mn2 N4 2.2491(19) . ?
Mn2 O4 2.3206(15) 1_455 ?
N1 C17 1.331(3) . ?
N1 C21 1.345(3) . ?
N2 C26 1.329(3) . ?
N2 C22 1.334(3) . ?
N3 C27 1.330(3) . ?
N3 C31 1.350(3) . ?
N4 C36 1.335(3) . ?
N4 C32 1.343(3) . ?
O1 C1 1.250(3) . ?
O2 C1 1.250(3) . ?
O3 C5 1.246(3) . ?
O3 Mn1 2.3545(15) 1_655 ?
O4 C5 1.271(3) . ?
O4 Mn1 2.3138(15) 1_655 ?
O4 Mn2 2.3206(15) 1_655 ?
O5 C9 1.378(3) . ?
O5 C8 1.401(2) . ?
O6 C12 1.276(3) . ?
O6 Mn2 2.1036(17) 1_545 ?
O7 C12 1.221(3) . ?
O8 C14 1.243(3) . ?
O8 Mn1 2.2431(18) 1_545 ?
O9 C14 1.271(3) . ?
O9 Mn2 2.2071(16) 1_545 ?
O9 Mn1 2.4018(18) 1_545 ?
C1 C2 1.506(3) . ?
C2 C3 1.387(3) . ?
C2 C8 1.387(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C6 1.390(3) . ?
C4 C5 1.493(3) . ?
C6 C7 1.384(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(3) . ?
C7 H7 0.9300 . ?
C9 C16 1.378(3) . ?
C9 C10 1.383(3) . ?
C10 C11 1.388(3) . ?
C10 H10 0.9300 . ?
C11 C13 1.398(3) . ?
C11 C12 1.520(3) . ?
C13 C15 1.389(3) . ?
C13 C14 1.494(3) . ?
C15 C16 1.381(3) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.386(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.354(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.473(4) . ?
C22 C23 1.370(4) . ?
C23 C24 1.369(6) . ?
C23 H23 0.9300 . ?
C24 C25 1.353(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.368(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.390(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.368(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.357(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.387(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.476(4) . ?
C32 C33 1.396(4) . ?
C33 C34 1.379(5) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.377(4) . ?
C35 H35 0.9300 . ?
C36 H36 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 Mn1 O8 85.89(8) . 1_565 ?
O1 Mn1 N2 89.75(7) . . ?
O8 Mn1 N2 141.07(8) 1_565 . ?
O1 Mn1 N1 133.88(7) . . ?
O8 Mn1 N1 84.39(7) 1_565 . ?
N2 Mn1 N1 71.16(7) . . ?
O1 Mn1 O4 81.89(6) . 1_455 ?
O8 Mn1 O4 129.33(6) 1_565 1_455 ?
N2 Mn1 O4 88.01(7) . 1_455 ?
N1 Mn1 O4 136.29(6) . 1_455 ?
O1 Mn1 O3 137.40(6) . 1_455 ?
O8 Mn1 O3 125.21(8) 1_565 1_455 ?
N2 Mn1 O3 82.00(7) . 1_455 ?
N1 Mn1 O3 82.46(6) . 1_455 ?
O4 Mn1 O3 56.24(5) 1_455 1_455 ?
O1 Mn1 O9 91.65(6) . 1_565 ?
O8 Mn1 O9 55.82(6) 1_565 1_565 ?
N2 Mn1 O9 163.10(7) . 1_565 ?
N1 Mn1 O9 118.55(7) . 1_565 ?
O4 Mn1 O9 75.53(5) 1_455 1_565 ?
O3 Mn1 O9 85.61(6) 1_455 1_565 ?
O6 Mn2 O2 100.31(7) 1_565 . ?
O6 Mn2 O9 83.88(6) 1_565 1_565 ?
O2 Mn2 O9 96.47(7) . 1_565 ?
O6 Mn2 N3 103.71(7) 1_565 . ?
O2 Mn2 N3 91.50(7) . . ?
O9 Mn2 N3 167.88(7) 1_565 . ?
O6 Mn2 N4 94.10(7) 1_565 . ?
O2 Mn2 N4 160.98(7) . . ?
O9 Mn2 N4 97.36(7) 1_565 . ?
N3 Mn2 N4 72.93(7) . . ?
O6 Mn2 O4 163.13(6) 1_565 1_455 ?
O2 Mn2 O4 81.91(6) . 1_455 ?
O9 Mn2 O4 79.25(6) 1_565 1_455 ?
N3 Mn2 O4 92.91(6) . 1_455 ?
N4 Mn2 O4 87.91(6) . 1_455 ?
C17 N1 C21 117.9(2) . . ?
C17 N1 Mn1 124.55(19) . . ?
C21 N1 Mn1 114.68(15) . . ?
C26 N2 C22 118.5(2) . . ?
C26 N2 Mn1 124.02(19) . . ?
C22 N2 Mn1 116.78(17) . . ?
C27 N3 C31 118.7(2) . . ?
C27 N3 Mn2 123.71(18) . . ?
C31 N3 Mn2 117.49(16) . . ?
C36 N4 C32 118.4(2) . . ?
C36 N4 Mn2 124.35(17) . . ?
C32 N4 Mn2 117.27(16) . . ?
C1 O1 Mn1 134.13(15) . . ?
C1 O2 Mn2 132.68(16) . . ?
C5 O3 Mn1 89.98(13) . 1_655 ?
C5 O4 Mn1 91.24(13) . 1_655 ?
C5 O4 Mn2 120.36(13) . 1_655 ?
Mn1 O4 Mn2 97.66(5) 1_655 1_655 ?
C9 O5 C8 117.45(17) . . ?
C12 O6 Mn2 118.55(16) . 1_545 ?
C14 O8 Mn1 94.64(14) . 1_545 ?
C14 O9 Mn2 132.60(16) . 1_545 ?
C14 O9 Mn1 86.64(15) . 1_545 ?
Mn2 O9 Mn1 98.30(6) 1_545 1_545 ?
O1 C1 O2 127.2(2) . . ?
O1 C1 C2 115.8(2) . . ?
O2 C1 C2 116.9(2) . . ?
C3 C2 C8 117.94(19) . . ?
C3 C2 C1 117.61(19) . . ?
C8 C2 C1 124.44(19) . . ?
C4 C3 C2 121.3(2) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C6 119.73(19) . . ?
C3 C4 C5 119.21(18) . . ?
C6 C4 C5 121.06(19) . . ?
O3 C5 O4 121.89(19) . . ?
O3 C5 C4 120.21(19) . . ?
O4 C5 C4 117.89(19) . . ?
C7 C6 C4 119.7(2) . . ?
C7 C6 H6 120.1 . . ?
C4 C6 H6 120.1 . . ?
C8 C7 C6 119.6(2) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C2 121.64(19) . . ?
C7 C8 O5 118.7(2) . . ?
C2 C8 O5 119.6(2) . . ?
C16 C9 O5 123.86(19) . . ?
C16 C9 C10 120.5(2) . . ?
O5 C9 C10 115.6(2) . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C13 119.0(2) . . ?
C10 C11 C12 116.0(2) . . ?
C13 C11 C12 125.0(2) . . ?
O7 C12 O6 126.9(2) . . ?
O7 C12 C11 117.3(2) . . ?
O6 C12 C11 115.7(2) . . ?
C15 C13 C11 118.8(2) . . ?
C15 C13 C14 117.7(2) . . ?
C11 C13 C14 123.4(2) . . ?
O8 C14 O9 120.1(2) . . ?
O8 C14 C13 119.4(2) . . ?
O9 C14 C13 120.4(2) . . ?
C16 C15 C13 122.1(2) . . ?
C16 C15 H15 119.0 . . ?
C13 C15 H15 119.0 . . ?
C9 C16 C15 118.6(2) . . ?
C9 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
N1 C17 C18 123.1(3) . . ?
N1 C17 H17 118.5 . . ?
C18 C17 H17 118.5 . . ?
C19 C18 C17 118.8(3) . . ?
C19 C18 H18 120.6 . . ?
C17 C18 H18 120.6 . . ?
C18 C19 C20 119.1(3) . . ?
C18 C19 H19 120.5 . . ?
C20 C19 H19 120.5 . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N1 C21 C20 121.4(3) . . ?
N1 C21 C22 115.4(2) . . ?
C20 C21 C22 123.2(3) . . ?
N2 C22 C23 121.0(3) . . ?
N2 C22 C21 116.7(2) . . ?
C23 C22 C21 122.3(3) . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 118.0(3) . . ?
C24 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
N2 C26 C25 123.2(3) . . ?
N2 C26 H26 118.4 . . ?
C25 C26 H26 118.4 . . ?
N3 C27 C28 122.2(3) . . ?
N3 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C29 C28 C27 118.5(3) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 119.2(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N3 C31 C30 121.4(3) . . ?
N3 C31 C32 116.3(2) . . ?
C30 C31 C32 122.3(3) . . ?
N4 C32 C33 121.0(3) . . ?
N4 C32 C31 115.9(2) . . ?
C33 C32 C31 123.0(2) . . ?
C34 C33 C32 119.1(3) . . ?
C34 C33 H33 120.5 . . ?
C32 C33 H33 120.5 . . ?
C35 C34 C33 119.6(3) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.6(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N4 C36 C35 123.3(3) . . ?
N4 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?

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
Mn1 O1 C1 O2 5.7(4) . . . . ?
Mn1 O1 C1 C2 -177.89(15) . . . . ?
Mn2 O2 C1 O1 -1.4(4) . . . . ?
Mn2 O2 C1 C2 -177.84(14) . . . . ?
O1 C1 C2 C3 -55.2(3) . . . . ?
O2 C1 C2 C3 121.6(2) . . . . ?
O1 C1 C2 C8 125.8(2) . . . . ?
O2 C1 C2 C8 -57.4(3) . . . . ?
C8 C2 C3 C4 2.7(3) . . . . ?
C1 C2 C3 C4 -176.37(19) . . . . ?
C2 C3 C4 C6 -2.6(3) . . . . ?
C2 C3 C4 C5 176.64(19) . . . . ?
Mn1 O3 C5 O4 -8.1(2) 1_655 . . . ?
Mn1 O3 C5 C4 170.84(17) 1_655 . . . ?
Mn1 O4 C5 O3 8.3(2) 1_655 . . . ?
Mn2 O4 C5 O3 -91.4(2) 1_655 . . . ?
Mn1 O4 C5 C4 -170.72(17) 1_655 . . . ?
Mn2 O4 C5 C4 89.7(2) 1_655 . . . ?
C3 C4 C5 O3 26.1(3) . . . . ?
C6 C4 C5 O3 -154.7(2) . . . . ?
C3 C4 C5 O4 -154.9(2) . . . . ?
C6 C4 C5 O4 24.3(3) . . . . ?
C3 C4 C6 C7 -0.2(3) . . . . ?
C5 C4 C6 C7 -179.5(2) . . . . ?
C4 C6 C7 C8 2.9(3) . . . . ?
C6 C7 C8 C2 -2.8(3) . . . . ?
C6 C7 C8 O5 175.3(2) . . . . ?
C3 C2 C8 C7 0.0(3) . . . . ?
C1 C2 C8 C7 179.0(2) . . . . ?
C3 C2 C8 O5 -178.02(18) . . . . ?
C1 C2 C8 O5 1.0(3) . . . . ?
C9 O5 C8 C7 91.3(3) . . . . ?
C9 O5 C8 C2 -90.6(3) . . . . ?
C8 O5 C9 C16 -1.8(3) . . . . ?
C8 O5 C9 C10 179.31(19) . . . . ?
C16 C9 C10 C11 -0.7(4) . . . . ?
O5 C9 C10 C11 178.3(2) . . . . ?
C9 C10 C11 C13 0.9(3) . . . . ?
C9 C10 C11 C12 -178.4(2) . . . . ?
Mn2 O6 C12 O7 -90.5(3) 1_545 . . . ?
Mn2 O6 C12 C11 92.8(2) 1_545 . . . ?
C10 C11 C12 O7 -71.5(3) . . . . ?
C13 C11 C12 O7 109.2(3) . . . . ?
C10 C11 C12 O6 105.5(3) . . . . ?
C13 C11 C12 O6 -73.7(3) . . . . ?
C10 C11 C13 C15 -1.0(3) . . . . ?
C12 C11 C13 C15 178.2(2) . . . . ?
C10 C11 C13 C14 178.3(2) . . . . ?
C12 C11 C13 C14 -2.4(4) . . . . ?
Mn1 O8 C14 O9 17.4(3) 1_545 . . . ?
Mn1 O8 C14 C13 -162.0(2) 1_545 . . . ?
Mn2 O9 C14 O8 -114.4(3) 1_545 . . . ?
Mn1 O9 C14 O8 -16.2(2) 1_545 . . . ?
Mn2 O9 C14 C13 65.0(3) 1_545 . . . ?
Mn1 O9 C14 C13 163.2(2) 1_545 . . . ?
C15 C13 C14 O8 0.7(4) . . . . ?
C11 C13 C14 O8 -178.7(2) . . . . ?
C15 C13 C14 O9 -178.7(2) . . . . ?
C11 C13 C14 O9 1.9(4) . . . . ?
C11 C13 C15 C16 0.9(4) . . . . ?
C14 C13 C15 C16 -178.5(2) . . . . ?
O5 C9 C16 C15 -178.3(2) . . . . ?
C10 C9 C16 C15 0.5(4) . . . . ?
C13 C15 C16 C9 -0.6(4) . . . . ?
C21 N1 C17 C18 -1.6(4) . . . . ?
Mn1 N1 C17 C18 158.1(2) . . . . ?
N1 C17 C18 C19 -1.4(5) . . . . ?
C17 C18 C19 C20 2.8(5) . . . . ?
C18 C19 C20 C21 -1.2(5) . . . . ?
C17 N1 C21 C20 3.2(4) . . . . ?
Mn1 N1 C21 C20 -158.4(2) . . . . ?
C17 N1 C21 C22 -175.6(2) . . . . ?
Mn1 N1 C21 C22 22.8(3) . . . . ?
C19 C20 C21 N1 -1.9(4) . . . . ?
C19 C20 C21 C22 176.9(3) . . . . ?
C26 N2 C22 C23 -0.3(5) . . . . ?
Mn1 N2 C22 C23 170.7(3) . . . . ?
C26 N2 C22 C21 178.9(3) . . . . ?
Mn1 N2 C22 C21 -10.1(3) . . . . ?
N1 C21 C22 N2 -8.8(4) . . . . ?
C20 C21 C22 N2 172.4(3) . . . . ?
N1 C21 C22 C23 170.4(4) . . . . ?
C20 C21 C22 C23 -8.4(5) . . . . ?
N2 C22 C23 C24 2.4(8) . . . . ?
C21 C22 C23 C24 -176.8(5) . . . . ?
C22 C23 C24 C25 -2.4(10) . . . . ?
C23 C24 C25 C26 0.4(10) . . . . ?
C22 N2 C26 C25 -1.8(6) . . . . ?
Mn1 N2 C26 C25 -172.1(3) . . . . ?
C24 C25 C26 N2 1.8(8) . . . . ?
C31 N3 C27 C28 -0.2(4) . . . . ?
Mn2 N3 C27 C28 175.6(2) . . . . ?
N3 C27 C28 C29 -0.4(5) . . . . ?
C27 C28 C29 C30 1.2(6) . . . . ?
C28 C29 C30 C31 -1.5(5) . . . . ?
C27 N3 C31 C30 -0.1(4) . . . . ?
Mn2 N3 C31 C30 -176.1(2) . . . . ?
C27 N3 C31 C32 179.8(2) . . . . ?
Mn2 N3 C31 C32 3.8(3) . . . . ?
C29 C30 C31 N3 1.0(4) . . . . ?
C29 C30 C31 C32 -178.9(3) . . . . ?
C36 N4 C32 C33 -0.1(3) . . . . ?
Mn2 N4 C32 C33 179.41(18) . . . . ?
C36 N4 C32 C31 -179.8(2) . . . . ?
Mn2 N4 C32 C31 -0.3(3) . . . . ?
N3 C31 C32 N4 -2.3(3) . . . . ?
C30 C31 C32 N4 177.6(2) . . . . ?
N3 C31 C32 C33 178.0(2) . . . . ?
C30 C31 C32 C33 -2.1(4) . . . . ?
N4 C32 C33 C34 -1.1(4) . . . . ?
C31 C32 C33 C34 178.5(2) . . . . ?
C32 C33 C34 C35 1.4(4) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C32 N4 C36 C35 1.1(4) . . . . ?
Mn2 N4 C36 C35 -178.4(2) . . . . ?
C34 C35 C36 N4 -0.9(5) . . . . ?

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
C30 H30 O7 0.93 2.65 3.247(4) 122.9 2
C27 H27 O2 0.93 2.63 3.194(3) 119.3 .
C18 H18 O3 0.93 2.40 3.264(3) 154.9 2_666
C17 H17 O8 0.93 2.59 3.159(4) 119.9 1_565
C30 H30 O7 0.93 2.65 3.247(4) 122.9 2
C27 H27 O2 0.93 2.63 3.194(3) 119.3 .
C18 H18 O3 0.93 2.40 3.264(3) 154.9 2_666
C17 H17 O8 0.93 2.59 3.159(4) 119.9 1_565
C7 H7 O7 0.93 2.66 3.377(3) 134.5 1_655
C30 H30 O7 0.93 2.65 3.247(4) 122.9 2
C27 H27 O2 0.93 2.63 3.194(3) 119.3 .
C18 H18 O3 0.93 2.40 3.264(3) 154.9 2_666
C17 H17 O8 0.93 2.59 3.159(4) 119.9 1_565
C7 H7 O7 0.93 2.66 3.377(3) 134.5 1_655
C30 H30 O7 0.93 2.65 3.247(4) 122.9 2
C27 H27 O2 0.93 2.63 3.194(3) 119.3 .
C18 H18 O3 0.93 2.40 3.264(3) 154.9 2_666
C17 H17 O8 0.93 2.59 3.159(4) 119.9 1_565
C7 H7 O7 0.93 2.66 3.377(3) 134.5 1_655
C17 H17 O8 0.93 2.59 3.159(4) 119.9 1_565
C18 H18 O3 0.93 2.40 3.264(3) 154.9 2_666
C27 H27 O2 0.93 2.63 3.194(3) 119.3 .
C30 H30 O7 0.93 2.65 3.247(4) 122.9 2
C7 H7 O7 0.93 2.66 3.377(3) 134.5 1_655
C17 H17 O8 0.93 2.59 3.159(4) 119.9 1_565
C18 H18 O3 0.93 2.40 3.264(3) 154.9 2_666
C27 H27 O2 0.93 2.63 3.194(3) 119.3 .
C30 H30 O7 0.93 2.65 3.247(4) 122.9 2

_refine_diff_density_max         0.372
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.047

####################################################################### 
# 
# 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_435-1Cd
_database_code_depnum_ccdc_archive 'CCDC 1997299'
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2020-08-24 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            'C36 H27 Cd2 N4 O13'
_chemical_formula_weight         948.41

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -y, -z'

_cell_length_a                   7.8912(5)
_cell_length_b                   11.8502(8)
_cell_length_c                   19.9189(14)
_cell_angle_alpha                88.390(6)
_cell_angle_beta                 86.247(5)
_cell_angle_gamma                79.912(5)
_cell_volume                     1829.7(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    11602
_cell_measurement_theta_min      3.398
_cell_measurement_theta_max      25.050

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             942
_exptl_transmission_factor_min   0.772
_exptl_transmission_factor_max   0.801
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    1.234
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  0.808
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APE-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11602
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.398
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6476
_reflns_number_gt                4351
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²] 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         6476
_refine_ls_number_parameters     499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0599
_refine_ls_wR_factor_ref         0.1536
_refine_ls_wR_factor_gt          0.1302
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Cd1 Cd 1.58189(6) 0.61436(4) 0.74505(2) 0.03919(18) Uani 1 1 d . . . . .
Cd2 Cd 0.5000 0.0000 0.5000 0.0458(2) Uani 1 2 d S . P . .
Cd3 Cd 0.5000 0.5000 1.0000 0.0786(4) Uani 1 2 d S . P . .
N1 N 1.7710(7) 0.5602(6) 0.6561(3) 0.0499(16) Uani 1 1 d . . . . .
N2 N 0.4956(8) 0.2013(5) 0.4975(3) 0.0486(16) Uani 1 1 d . . . . .
N3 N 0.5774(10) 0.6765(7) 1.0167(5) 0.085(3) Uani 1 1 d . . . . .
N4 N 0.8196(14) 1.2136(9) 1.0739(7) 0.122(4) Uani 1 1 d . . . . .
O1 O 1.4392(7) 0.4613(5) 0.7131(3) 0.0610(16) Uani 1 1 d . . . . .
O2 O 1.2919(6) 0.6085(4) 0.7684(3) 0.0544(14) Uani 1 1 d . . . . .
O3 O 0.7428(7) 0.4384(5) 0.9279(2) 0.0574(15) Uani 1 1 d . . . . .
O4 O 0.6111(6) 0.5379(5) 0.8470(3) 0.0574(15) Uani 1 1 d . . . . .
O5 O 0.7517(6) 0.2731(4) 0.8049(3) 0.0591(15) Uani 1 1 d . . . . .
O6 O 0.5933(7) -0.0063(4) 0.6074(2) 0.0493(13) Uani 1 1 d . . . . .
O7 O 0.3506(7) 0.0567(5) 0.6699(3) 0.0656(16) Uani 1 1 d . . . . .
O8 O 0.5341(6) -0.1899(4) 0.7187(3) 0.0499(13) Uani 1 1 d . . . . .
O9 O 0.7485(8) -0.2556(4) 0.7798(3) 0.0720(18) Uani 1 1 d . . . . .
O10 O 0.7765(8) -0.0357(6) 0.4517(3) 0.087(2) Uani 1 1 d . . . . .
H1W H 0.7364 -0.0425 0.4137 0.104 Uiso 1 1 d R U . . .
H2W H 0.8543 0.0026 0.4384 0.104 Uiso 1 1 d R U . . .
O11 O 0.7123(8) 0.4427(5) 1.0758(3) 0.0758(18) Uani 1 1 d . . . . .
H3W H 0.6165 0.4491 1.0980 0.091 Uiso 1 1 d R U . . .
H4W H 0.7470 0.3706 1.0743 0.091 Uiso 1 1 d R U . . .
O12 O 0.9605(9) 0.9068(8) 0.5927(4) 0.135(3) Uani 1 1 d . . . . .
H5W H 0.8528 0.9324 0.5966 0.162 Uiso 1 1 d R U . . .
H6W H 1.0208 0.8724 0.6257 0.162 Uiso 1 1 d R U . . .
O13 O 0.1497(10) 0.8289(8) 0.7012(4) 0.142(4) Uani 1 1 d . . . . .
H7W H 0.1898 0.7659 0.7205 0.171 Uiso 1 1 d R U . . .
H8W H 0.2107 0.8859 0.6934 0.171 Uiso 1 1 d R U . . .
C1 C 1.3052(9) 0.5076(6) 0.7457(3) 0.0400(17) Uani 1 1 d . . . . .
C2 C 1.1581(8) 0.4434(6) 0.7613(3) 0.0360(16) Uani 1 1 d . . . . .
C3 C 1.0209(8) 0.4914(6) 0.8047(3) 0.0365(16) Uani 1 1 d . . . . .
C4 C 0.8880(8) 0.4267(5) 0.8201(3) 0.0285(14) Uani 1 1 d . . . . .
C5 C 0.7373(9) 0.4712(6) 0.8691(3) 0.0345(16) Uani 1 1 d . . . . .
C6 C 0.8976(8) 0.3216(6) 0.7903(3) 0.0375(16) Uani 1 1 d . . . . .
C7 C 1.0338(8) 0.2729(6) 0.7471(3) 0.0403(17) Uani 1 1 d . . . . .
C8 C 1.1667(9) 0.3374(6) 0.7332(3) 0.0406(17) Uani 1 1 d . . . . .
C9 C 0.7486(9) 0.1619(7) 0.7853(4) 0.0460(19) Uani 1 1 d . . . . .
C10 C 0.6429(9) 0.1473(6) 0.7353(4) 0.0435(18) Uani 1 1 d . . . . .
H10 H 0.5883 0.2103 0.7114 0.052 Uiso 1 1 calc R U . . .
C11 C 0.6181(8) 0.0370(6) 0.7207(3) 0.0360(16) Uani 1 1 d . . . . .
C12 C 0.5076(9) 0.0265(6) 0.6618(4) 0.0407(17) Uani 1 1 d . . . . .
C13 C 0.6964(8) -0.0565(6) 0.7582(3) 0.0336(15) Uani 1 1 d . . . . .
C14 C 0.6573(9) -0.1740(6) 0.7510(3) 0.0393(17) Uani 1 1 d . . . . .
C15 C 0.8073(9) -0.0370(7) 0.8055(4) 0.0471(19) Uani 1 1 d . . . . .
H15 H 0.8664 -0.0994 0.8287 0.057 Uiso 1 1 calc R U . . .
C16 C 0.8342(10) 0.0718(7) 0.8199(4) 0.051(2) Uani 1 1 d . . . . .
H16 H 0.9089 0.0829 0.8524 0.061 Uiso 1 1 calc R U . . .
C17 C 1.7958(9) 0.4556(7) 0.6312(4) 0.052(2) Uani 1 1 d . . . . .
H17 H 1.7499 0.3984 0.6552 0.062 Uiso 1 1 calc R U . . .
C18 C 1.8879(9) 0.4294(7) 0.5708(4) 0.051(2) Uani 1 1 d . . . . .
H18 H 1.9044 0.3549 0.5551 0.061 Uiso 1 1 calc R U . . .
C19 C 1.9557(9) 0.5126(8) 0.5336(4) 0.054(2) Uani 1 1 d . . . . .
C20 C 1.9309(13) 0.6197(9) 0.5607(5) 0.090(4) Uani 1 1 d . . . . .
H20 H 1.9765 0.6783 0.5381 0.108 Uiso 1 1 calc R U . . .
C21 C 1.8397(13) 0.6402(9) 0.6208(5) 0.095(4) Uani 1 1 d . . . . .
H21 H 1.8244 0.7136 0.6381 0.114 Uiso 1 1 calc R U . . .
C22 C 0.4285(11) 0.2643(6) 0.5498(4) 0.056(2) Uani 1 1 d . . . . .
H22 H 0.3779 0.2283 0.5860 0.067 Uiso 1 1 calc R U . . .
C23 C 0.4295(10) 0.3807(6) 0.5536(4) 0.049(2) Uani 1 1 d . . . . .
H23 H 0.3844 0.4208 0.5921 0.059 Uiso 1 1 calc R U . . .
C24 C 0.4997(9) 0.4374(5) 0.4986(3) 0.0381(16) Uani 1 1 d . . . . .
C25 C 0.5702(11) 0.3699(6) 0.4453(4) 0.052(2) Uani 1 1 d . . . . .
H25 H 0.6209 0.4029 0.4079 0.062 Uiso 1 1 calc R U . . .
C26 C 0.5669(11) 0.2547(6) 0.4466(4) 0.051(2) Uani 1 1 d . . . . .
H26 H 0.6172 0.2117 0.4099 0.061 Uiso 1 1 calc R U . . .
C27 C 0.5820(14) 0.7123(10) 1.0799(7) 0.103(4) Uani 1 1 d . . . . .
H27 H 0.5489 0.6661 1.1151 0.124 Uiso 1 1 calc R U . . .
C28 C 0.6320(14) 0.8117(9) 1.0956(5) 0.091(3) Uani 1 1 d . . . . .
H28 H 0.6314 0.8326 1.1402 0.109 Uiso 1 1 calc R U . . .
C29 C 0.6833(11) 0.8808(8) 1.0447(4) 0.063(2) Uani 1 1 d . . . . .
C30 C 0.6798(13) 0.8415(9) 0.9793(5) 0.081(3) Uani 1 1 d . . . . .
H30 H 0.7133 0.8848 0.9428 0.097 Uiso 1 1 calc R U . . .
C31 C 0.6268(13) 0.7386(9) 0.9688(5) 0.085(3) Uani 1 1 d . . . . .
H31 H 0.6274 0.7138 0.9249 0.102 Uiso 1 1 calc R U . . .
C32 C 0.7330(11) 0.9942(8) 1.0562(5) 0.066(2) Uani 1 1 d . . . . .
C33 C 0.7198(14) 1.0382(9) 1.1206(6) 0.096(3) Uani 1 1 d . . . . .
H33 H 0.6842 0.9983 1.1582 0.115 Uiso 1 1 calc R U . . .
C34 C 0.7650(17) 1.1495(11) 1.1248(7) 0.109(4) Uani 1 1 d . . . . .
H34 H 0.7556 1.1809 1.1674 0.131 Uiso 1 1 calc R U . . .
C35 C 0.8273(18) 1.1655(12) 1.0151(9) 0.140(6) Uani 1 1 d . . . . .
H35 H 0.8634 1.2069 0.9782 0.168 Uiso 1 1 calc R U . . .
C36 C 0.7878(17) 1.0604(10) 1.0025(6) 0.121(5) Uani 1 1 d . . . . .
H36 H 0.7973 1.0334 0.9588 0.145 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
Cd1 O4 2.209(5) 1_655 ?
Cd1 N1 2.272(6) . ?
Cd1 O2 2.318(5) . ?
Cd1 O8 2.334(5) 1_665 ?
Cd1 O9 2.339(6) 1_665 ?
Cd1 O1 2.416(5) . ?
Cd1 C14 2.684(7) 1_665 ?
Cd2 O10 2.300(6) 2_656 ?
Cd2 O10 2.300(6) . ?
Cd2 O6 2.303(4) 2_656 ?
Cd2 O6 2.303(4) . ?
Cd2 N2 2.379(6) 2_656 ?
Cd2 N2 2.379(6) . ?
Cd3 N3 2.317(8) 2_667 ?
Cd3 N3 2.317(8) . ?
Cd3 O11 2.329(6) 2_667 ?
Cd3 O11 2.329(6) . ?
Cd3 O3 2.340(5) 2_667 ?
Cd3 O3 2.340(5) . ?
Cd3 H3W 2.2352 . ?
N1 C17 1.325(10) . ?
N1 C21 1.334(10) . ?
N2 C26 1.326(9) . ?
N2 C22 1.326(9) . ?
N3 C31 1.272(12) . ?
N3 C27 1.344(13) . ?
N4 C35 1.309(17) . ?
N4 C34 1.343(15) . ?
O1 C1 1.252(8) . ?
O2 C1 1.274(8) . ?
O3 C5 1.226(8) . ?
O4 C5 1.254(8) . ?
O4 Cd1 2.209(5) 1_455 ?
O5 C6 1.386(8) . ?
O5 C9 1.389(8) . ?
O6 C12 1.272(8) . ?
O7 C12 1.229(8) . ?
O8 C14 1.244(8) . ?
O8 Cd1 2.334(5) 1_445 ?
O9 C14 1.249(8) . ?
O9 Cd1 2.339(5) 1_445 ?
O10 H1W 0.8501 . ?
O10 H2W 0.8500 . ?
O11 H3W 0.8434 . ?
O11 H4W 0.8505 . ?
O12 H5W 0.8501 . ?
O12 H6W 0.8838 . ?
O13 H7W 0.8500 . ?
O13 H8W 0.8996 . ?
C1 C2 1.507(9) . ?
C2 C8 1.379(9) . ?
C2 C3 1.390(9) . ?
C3 C4 1.417(9) . ?
C4 C6 1.382(9) . ?
C4 C5 1.518(8) . ?
C6 C7 1.385(9) . ?
C7 C8 1.411(9) . ?
C9 C16 1.356(10) . ?
C9 C10 1.373(10) . ?
C10 C11 1.397(9) . ?
C10 H10 0.9300 . ?
C11 C13 1.393(9) . ?
C11 C12 1.526(9) . ?
C13 C15 1.379(9) . ?
C13 C14 1.491(9) . ?
C14 Cd1 2.684(7) 1_445 ?
C15 C16 1.384(10) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.379(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.371(12) . ?
C19 C19 1.481(14) 2_966 ?
C20 C21 1.360(11) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.386(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.404(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(10) . ?
C24 C24 1.486(13) 2_666 ?
C25 C26 1.370(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.356(13) . ?
C27 H27 0.9300 . ?
C28 C29 1.371(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.398(12) . ?
C29 C32 1.493(12) . ?
C30 C31 1.382(13) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.388(13) . ?
C32 C36 1.400(13) . ?
C33 C34 1.431(15) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C36 1.369(16) . ?
C35 H35 0.9300 . ?
C36 H36 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
O4 Cd1 N1 123.3(2) 1_655 . ?
O4 Cd1 O2 84.07(19) 1_655 . ?
N1 Cd1 O2 133.9(2) . . ?
O4 Cd1 O8 125.7(2) 1_655 1_665 ?
N1 Cd1 O8 96.3(2) . 1_665 ?
O2 Cd1 O8 93.91(18) . 1_665 ?
O4 Cd1 O9 85.3(2) 1_655 1_665 ?
N1 Cd1 O9 91.9(2) . 1_665 ?
O2 Cd1 O9 129.8(2) . 1_665 ?
O8 Cd1 O9 55.31(17) 1_665 1_665 ?
O4 Cd1 O1 90.5(2) 1_655 . ?
N1 Cd1 O1 85.5(2) . . ?
O2 Cd1 O1 55.32(17) . . ?
O8 Cd1 O1 131.62(19) 1_665 . ?
O9 Cd1 O1 172.78(19) 1_665 . ?
O4 Cd1 C14 106.3(2) 1_655 1_665 ?
N1 Cd1 C14 95.0(2) . 1_665 ?
O2 Cd1 C14 113.30(19) . 1_665 ?
O8 Cd1 C14 27.59(18) 1_665 1_665 ?
O9 Cd1 C14 27.72(19) 1_665 1_665 ?
O1 Cd1 C14 159.2(2) . 1_665 ?
O10 Cd2 O10 180.0 2_656 . ?
O10 Cd2 O6 92.9(2) 2_656 2_656 ?
O10 Cd2 O6 87.1(2) . 2_656 ?
O10 Cd2 O6 87.1(2) 2_656 . ?
O10 Cd2 O6 92.9(2) . . ?
O6 Cd2 O6 180.0 2_656 . ?
O10 Cd2 N2 92.0(2) 2_656 2_656 ?
O10 Cd2 N2 88.0(2) . 2_656 ?
O6 Cd2 N2 88.61(19) 2_656 2_656 ?
O6 Cd2 N2 91.39(19) . 2_656 ?
O10 Cd2 N2 88.0(2) 2_656 . ?
O10 Cd2 N2 92.0(2) . . ?
O6 Cd2 N2 91.39(19) 2_656 . ?
O6 Cd2 N2 88.61(19) . . ?
N2 Cd2 N2 180.0(3) 2_656 . ?
N3 Cd3 N3 180.0(4) 2_667 . ?
N3 Cd3 O11 81.2(3) 2_667 2_667 ?
N3 Cd3 O11 98.8(3) . 2_667 ?
N3 Cd3 O11 98.8(3) 2_667 . ?
N3 Cd3 O11 81.2(3) . . ?
O11 Cd3 O11 180.0(4) 2_667 . ?
N3 Cd3 O3 93.4(2) 2_667 2_667 ?
N3 Cd3 O3 86.6(2) . 2_667 ?
O11 Cd3 O3 78.09(18) 2_667 2_667 ?
O11 Cd3 O3 101.91(18) . 2_667 ?
N3 Cd3 O3 86.6(2) 2_667 . ?
N3 Cd3 O3 93.4(2) . . ?
O11 Cd3 O3 101.91(18) 2_667 . ?
O11 Cd3 O3 78.09(18) . . ?
O3 Cd3 O3 180.0 2_667 . ?
N3 Cd3 H3W 94.8 2_667 . ?
N3 Cd3 H3W 85.2 . . ?
O11 Cd3 H3W 158.8 2_667 . ?
O11 Cd3 H3W 21.2 . . ?
O3 Cd3 H3W 81.4 2_667 . ?
O3 Cd3 H3W 98.6 . . ?
C17 N1 C21 117.7(7) . . ?
C17 N1 Cd1 122.5(5) . . ?
C21 N1 Cd1 119.0(6) . . ?
C26 N2 C22 116.9(6) . . ?
C26 N2 Cd2 122.7(5) . . ?
C22 N2 Cd2 120.3(5) . . ?
C31 N3 C27 117.7(9) . . ?
C31 N3 Cd3 123.0(7) . . ?
C27 N3 Cd3 119.2(7) . . ?
C35 N4 C34 113.4(12) . . ?
C1 O1 Cd1 89.3(4) . . ?
C1 O2 Cd1 93.3(4) . . ?
C5 O3 Cd3 117.3(5) . . ?
C5 O4 Cd1 128.7(4) . 1_455 ?
C6 O5 C9 120.1(5) . . ?
C12 O6 Cd2 128.6(4) . . ?
C14 O8 Cd1 92.1(4) . 1_445 ?
C14 O9 Cd1 91.7(4) . 1_445 ?
Cd2 O10 H1W 89.6 . . ?
Cd2 O10 H2W 137.7 . . ?
H1W O10 H2W 97.8 . . ?
Cd3 O11 H3W 73.1 . . ?
Cd3 O11 H4W 110.6 . . ?
H3W O11 H4W 103.7 . . ?
H5W O12 H6W 124.1 . . ?
H7W O13 H8W 123.1 . . ?
O1 C1 O2 121.0(7) . . ?
O1 C1 C2 120.6(7) . . ?
O2 C1 C2 118.4(6) . . ?
C8 C2 C3 122.2(6) . . ?
C8 C2 C1 118.6(6) . . ?
C3 C2 C1 119.2(6) . . ?
C2 C3 C4 117.5(6) . . ?
C6 C4 C3 119.2(6) . . ?
C6 C4 C5 120.1(6) . . ?
C3 C4 C5 120.6(6) . . ?
O3 C5 O4 123.1(6) . . ?
O3 C5 C4 118.6(6) . . ?
O4 C5 C4 118.3(6) . . ?
C4 C6 O5 112.9(6) . . ?
C4 C6 C7 123.7(6) . . ?
O5 C6 C7 123.3(6) . . ?
C6 C7 C8 116.4(6) . . ?
C2 C8 C7 120.9(6) . . ?
C16 C9 C10 121.9(7) . . ?
C16 C9 O5 119.8(7) . . ?
C10 C9 O5 117.9(7) . . ?
C9 C10 C11 119.5(7) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C13 C11 C10 119.8(6) . . ?
C13 C11 C12 123.6(6) . . ?
C10 C11 C12 116.6(6) . . ?
O7 C12 O6 127.0(7) . . ?
O7 C12 C11 118.4(7) . . ?
O6 C12 C11 114.4(6) . . ?
C15 C13 C11 118.0(6) . . ?
C15 C13 C14 119.7(6) . . ?
C11 C13 C14 122.3(6) . . ?
O8 C14 O9 120.9(7) . . ?
O8 C14 C13 120.8(6) . . ?
O9 C14 C13 118.3(6) . . ?
O8 C14 Cd1 60.3(4) . 1_445 ?
O9 C14 Cd1 60.6(4) . 1_445 ?
C13 C14 Cd1 177.0(5) . 1_445 ?
C13 C15 C16 122.5(7) . . ?
C13 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C9 C16 C15 118.1(7) . . ?
C9 C16 H16 120.9 . . ?
C15 C16 H16 120.9 . . ?
N1 C17 C18 121.8(8) . . ?
N1 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C19 120.6(8) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 116.6(7) . . ?
C20 C19 C19 122.2(10) . 2_966 ?
C18 C19 C19 121.1(10) . 2_966 ?
C21 C20 C19 120.1(9) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
N1 C21 C20 123.2(9) . . ?
N1 C21 H21 118.4 . . ?
C20 C21 H21 118.4 . . ?
N2 C22 C23 123.6(7) . . ?
N2 C22 H22 118.2 . . ?
C23 C22 H22 118.2 . . ?
C22 C23 C24 119.0(7) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 116.1(6) . . ?
C25 C24 C24 124.1(8) . 2_666 ?
C23 C24 C24 119.8(8) . 2_666 ?
C26 C25 C24 120.8(7) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
N2 C26 C25 123.4(7) . . ?
N2 C26 H26 118.3 . . ?
C25 C26 H26 118.3 . . ?
N3 C27 C28 124.2(11) . . ?
N3 C27 H27 117.9 . . ?
C28 C27 H27 117.9 . . ?
C27 C28 C29 119.1(10) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
C28 C29 C30 116.0(9) . . ?
C28 C29 C32 123.4(9) . . ?
C30 C29 C32 120.5(8) . . ?
C31 C30 C29 120.3(9) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
N3 C31 C30 122.7(10) . . ?
N3 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C33 C32 C36 118.5(10) . . ?
C33 C32 C29 120.4(9) . . ?
C36 C32 C29 121.0(9) . . ?
C32 C33 C34 115.2(11) . . ?
C32 C33 H33 122.4 . . ?
C34 C33 H33 122.4 . . ?
N4 C34 C33 127.1(12) . . ?
N4 C34 H34 116.5 . . ?
C33 C34 H34 116.5 . . ?
N4 C35 C36 126.7(16) . . ?
N4 C35 H35 116.6 . . ?
C36 C35 H35 116.6 . . ?
C35 C36 C32 119.1(13) . . ?
C35 C36 H36 120.4 . . ?
C32 C36 H36 120.4 . . ?

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 C1 O2 10.6(7) . . . . ?
Cd1 O1 C1 C2 -167.1(6) . . . . ?
Cd1 O2 C1 O1 -11.1(7) . . . . ?
Cd1 O2 C1 C2 166.7(5) . . . . ?
O1 C1 C2 C8 -6.4(10) . . . . ?
O2 C1 C2 C8 175.8(6) . . . . ?
O1 C1 C2 C3 171.8(6) . . . . ?
O2 C1 C2 C3 -5.9(9) . . . . ?
C8 C2 C3 C4 0.4(10) . . . . ?
C1 C2 C3 C4 -177.8(6) . . . . ?
C2 C3 C4 C6 -1.7(9) . . . . ?
C2 C3 C4 C5 177.7(6) . . . . ?
Cd3 O3 C5 O4 2.2(9) . . . . ?
Cd3 O3 C5 C4 -176.1(4) . . . . ?
Cd1 O4 C5 O3 176.2(5) 1_455 . . . ?
Cd1 O4 C5 C4 -5.5(9) 1_455 . . . ?
C6 C4 C5 O3 83.1(8) . . . . ?
C3 C4 C5 O3 -96.3(8) . . . . ?
C6 C4 C5 O4 -95.2(8) . . . . ?
C3 C4 C5 O4 85.4(8) . . . . ?
C3 C4 C6 O5 -174.3(6) . . . . ?
C5 C4 C6 O5 6.3(9) . . . . ?
C3 C4 C6 C7 2.0(10) . . . . ?
C5 C4 C6 C7 -177.5(6) . . . . ?
C9 O5 C6 C4 -172.7(6) . . . . ?
C9 O5 C6 C7 11.0(11) . . . . ?
C4 C6 C7 C8 -0.8(10) . . . . ?
O5 C6 C7 C8 175.0(6) . . . . ?
C3 C2 C8 C7 0.7(10) . . . . ?
C1 C2 C8 C7 178.9(6) . . . . ?
C6 C7 C8 C2 -0.5(10) . . . . ?
C6 O5 C9 C16 75.9(9) . . . . ?
C6 O5 C9 C10 -110.9(7) . . . . ?
C16 C9 C10 C11 1.9(11) . . . . ?
O5 C9 C10 C11 -171.2(6) . . . . ?
C9 C10 C11 C13 1.9(10) . . . . ?
C9 C10 C11 C12 -176.5(6) . . . . ?
Cd2 O6 C12 O7 9.3(11) . . . . ?
Cd2 O6 C12 C11 -165.7(4) . . . . ?
C13 C11 C12 O7 106.8(8) . . . . ?
C10 C11 C12 O7 -74.9(9) . . . . ?
C13 C11 C12 O6 -77.7(8) . . . . ?
C10 C11 C12 O6 100.6(7) . . . . ?
C10 C11 C13 C15 -4.8(9) . . . . ?
C12 C11 C13 C15 173.4(7) . . . . ?
C10 C11 C13 C14 172.0(6) . . . . ?
C12 C11 C13 C14 -9.7(10) . . . . ?
Cd1 O8 C14 O9 1.2(7) 1_445 . . . ?
Cd1 O8 C14 C13 -176.7(5) 1_445 . . . ?
Cd1 O9 C14 O8 -1.2(7) 1_445 . . . ?
Cd1 O9 C14 C13 176.8(5) 1_445 . . . ?
C15 C13 C14 O8 165.8(6) . . . . ?
C11 C13 C14 O8 -11.0(10) . . . . ?
C15 C13 C14 O9 -12.2(10) . . . . ?
C11 C13 C14 O9 170.9(7) . . . . ?
C11 C13 C15 C16 4.3(10) . . . . ?
C14 C13 C15 C16 -172.7(7) . . . . ?
C10 C9 C16 C15 -2.6(11) . . . . ?
O5 C9 C16 C15 170.4(6) . . . . ?
C13 C15 C16 C9 -0.6(11) . . . . ?
C21 N1 C17 C18 -0.6(12) . . . . ?
Cd1 N1 C17 C18 168.8(5) . . . . ?
N1 C17 C18 C19 -0.9(11) . . . . ?
C17 C18 C19 C20 1.9(12) . . . . ?
C17 C18 C19 C19 -175.7(9) . . . 2_966 ?
C18 C19 C20 C21 -1.6(15) . . . . ?
C19 C19 C20 C21 176.1(10) 2_966 . . . ?
C17 N1 C21 C20 1.0(15) . . . . ?
Cd1 N1 C21 C20 -168.8(9) . . . . ?
C19 C20 C21 N1 0.1(18) . . . . ?
C26 N2 C22 C23 0.0(12) . . . . ?
Cd2 N2 C22 C23 176.4(6) . . . . ?
N2 C22 C23 C24 2.3(13) . . . . ?
C22 C23 C24 C25 -2.9(11) . . . . ?
C22 C23 C24 C24 179.4(8) . . . 2_666 ?
C23 C24 C25 C26 1.5(12) . . . . ?
C24 C24 C25 C26 179.1(8) 2_666 . . . ?
C22 N2 C26 C25 -1.6(12) . . . . ?
Cd2 N2 C26 C25 -177.9(6) . . . . ?
C24 C25 C26 N2 0.8(13) . . . . ?
C31 N3 C27 C28 1.7(18) . . . . ?
Cd3 N3 C27 C28 177.3(9) . . . . ?
N3 C27 C28 C29 -0.7(18) . . . . ?
C27 C28 C29 C30 -0.1(16) . . . . ?
C27 C28 C29 C32 177.2(10) . . . . ?
C28 C29 C30 C31 0.0(15) . . . . ?
C32 C29 C30 C31 -177.3(9) . . . . ?
C27 N3 C31 C30 -1.8(17) . . . . ?
Cd3 N3 C31 C30 -177.2(8) . . . . ?
C29 C30 C31 N3 1.0(17) . . . . ?
C28 C29 C32 C33 -3.7(15) . . . . ?
C30 C29 C32 C33 173.5(10) . . . . ?
C28 C29 C32 C36 178.7(10) . . . . ?
C30 C29 C32 C36 -4.1(15) . . . . ?
C36 C32 C33 C34 0.0(16) . . . . ?
C29 C32 C33 C34 -177.7(9) . . . . ?
C35 N4 C34 C33 1(2) . . . . ?
C32 C33 C34 N4 -0.8(19) . . . . ?
C34 N4 C35 C36 -1(2) . . . . ?
N4 C35 C36 C32 0(2) . . . . ?
C33 C32 C36 C35 0.4(19) . . . . ?
C29 C32 C36 C35 178.1(12) . . . . ?

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
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
C31 H31 O4 0.93 2.66 3.469(11) 145.8 .
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455
O10 H1W O6 0.85 2.62 3.172(8) 123.3 2_656
O10 H1W O7 0.85 1.87 2.716(8) 179.6 2_656
O10 H2W O12 0.85 2.02 2.866(10) 179.7 2_766
O11 H4W N4 0.85 1.85 2.699(13) 178.1 1_545
O12 H5W O6 0.85 2.05 2.899(9) 179.1 1_565
O12 H6W O13 0.88 1.88 2.752(10) 168.6 1_655
O13 H7W O2 0.85 2.13 2.975(10) 179.6 1_455
O13 H8W O7 0.90 2.49 3.386(12) 174.1 1_565
C17 H17 O1 0.93 2.63 3.150(8) 115.7 .
C22 H22 O7 0.93 2.62 3.486(9) 154.3 .
C23 H23 O1 0.93 2.55 3.352(9) 144.7 1_455

_refine_diff_density_max         1.479
_refine_diff_density_min         -1.756
_refine_diff_density_rms         0.119

