# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2015

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1059704'
_audit_update_record             
;
2015-09-22 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H60 N8 Ni2 O16'
_chemical_formula_weight         1434.72

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

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

_cell_length_a                   9.1609(18)
_cell_length_b                   12.811(3)
_cell_length_c                   14.754(3)
_cell_angle_alpha                87.65(3)
_cell_angle_beta                 85.10(3)
_cell_angle_gamma                89.56(3)
_cell_volume                     1723.7(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16778
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0324
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         27.44
_reflns_number_total             7711
_reflns_number_gt                6402
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0601P)²+0.7022P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7711
_refine_ls_number_parameters     451
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1178
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.41064(3) 1.160860(19) 1.259671(16) 0.02806(9) Uani 1 1 d . . .
O1 O 0.6327(2) 1.37908(14) 1.24749(10) 0.0473(4) Uani 1 1 d . . .
O2 O 0.4957(2) 1.27025(12) 1.33906(10) 0.0436(4) Uani 1 1 d . . .
O3 O 0.5242(2) 1.35918(13) 2.10646(10) 0.0504(5) Uani 1 1 d . . .
O4 O 0.4722(2) 1.18887(12) 2.11902(10) 0.0405(4) Uani 1 1 d . . .
O5 O 1.28660(17) 2.02186(11) 1.24565(10) 0.0343(3) Uani 1 1 d . . .
O6 O 1.31548(17) 2.08330(11) 1.37952(10) 0.0355(3) Uani 1 1 d . . .
O7 O 0.6221(2) 1.37929(13) 1.65573(10) 0.0420(4) Uani 1 1 d . . .
O8 O 0.8602(2) 1.61781(15) 1.43732(11) 0.0597(6) Uani 1 1 d . . .
N1 N 0.2283(2) 1.25375(15) 1.24609(12) 0.0402(4) Uani 1 1 d . . .
N2 N 0.0901(3) 1.3915(2) 1.22276(17) 0.0603(7) Uani 1 1 d . . .
N3 N 0.5960(2) 1.06907(16) 1.26200(13) 0.0396(4) Uani 1 1 d . . .
N4 N 0.7647(2) 0.95516(19) 1.21628(15) 0.0491(5) Uani 1 1 d . . .
C1 C 0.6391(2) 1.39398(15) 1.40567(13) 0.0275(4) Uani 1 1 d . . .
C2 C 0.6005(2) 1.35543(15) 1.49421(13) 0.0296(4) Uani 1 1 d . . .
H2A H 0.5421 1.2965 1.5050 0.036 Uiso 1 1 calc R . .
C3 C 0.6518(2) 1.40748(16) 1.56560(13) 0.0304(4) Uani 1 1 d . . .
C4 C 0.7411(3) 1.49527(17) 1.54997(14) 0.0361(5) Uani 1 1 d . . .
H4A H 0.7762 1.5285 1.5985 0.043 Uiso 1 1 calc R . .
C5 C 0.7766(3) 1.53227(17) 1.46168(14) 0.0360(5) Uani 1 1 d . . .
C6 C 0.7253(2) 1.48152(17) 1.38921(13) 0.0338(5) Uani 1 1 d . . .
H6A H 0.7491 1.5066 1.3298 0.041 Uiso 1 1 calc R . .
C7 C 0.5093(2) 1.28462(16) 1.78195(13) 0.0311(4) Uani 1 1 d . . .
C8 C 0.5346(3) 1.19065(17) 1.82847(14) 0.0356(5) Uani 1 1 d . . .
H8A H 0.5587 1.1312 1.7962 0.043 Uiso 1 1 calc R . .
C9 C 0.5242(3) 1.18511(17) 1.92320(14) 0.0360(5) Uani 1 1 d . . .
H9A H 0.5376 1.1214 1.9539 0.043 Uiso 1 1 calc R . .
C10 C 0.4940(2) 1.27352(16) 1.97187(13) 0.0316(4) Uani 1 1 d . . .
C11 C 0.4683(3) 1.36743(17) 1.92511(14) 0.0413(5) Uani 1 1 d . . .
H11A H 0.4473 1.4274 1.9573 0.050 Uiso 1 1 calc R . .
C12 C 0.4735(3) 1.37230(17) 1.83127(15) 0.0417(6) Uani 1 1 d . . .
H12A H 0.4529 1.4350 1.8009 0.050 Uiso 1 1 calc R . .
C13 C 1.0122(2) 1.76084(17) 1.45909(15) 0.0339(5) Uani 1 1 d . . .
C14 C 1.0546(3) 1.76191(17) 1.36701(15) 0.0373(5) Uani 1 1 d . . .
H14A H 1.0274 1.7074 1.3324 0.045 Uiso 1 1 calc R . .
C15 C 1.1377(2) 1.84376(17) 1.32556(15) 0.0349(5) Uani 1 1 d . . .
H15A H 1.1643 1.8442 1.2633 0.042 Uiso 1 1 calc R . .
C16 C 1.1810(2) 1.92440(15) 1.37643(14) 0.0300(4) Uani 1 1 d . . .
C17 C 1.1425(3) 1.92157(18) 1.46916(16) 0.0438(6) Uani 1 1 d . . .
H17A H 1.1734 1.9745 1.5042 0.053 Uiso 1 1 calc R . .
C18 C 1.0585(3) 1.8410(2) 1.51019(16) 0.0498(7) Uani 1 1 d . . .
H18A H 1.0328 1.8403 1.5726 0.060 Uiso 1 1 calc R . .
C19 C 0.5248(3) 1.29405(17) 1.67940(13) 0.0345(5) Uani 1 1 d . . .
H19A H 0.5648 1.2301 1.6542 0.041 Uiso 1 1 calc R . .
H19B H 0.4303 1.3077 1.6561 0.041 Uiso 1 1 calc R . .
C20 C 0.9186(3) 1.67493(18) 1.50621(15) 0.0417(6) Uani 1 1 d . . .
H20A H 0.9772 1.6295 1.5430 0.050 Uiso 1 1 calc R . .
H20B H 0.8400 1.7045 1.5456 0.050 Uiso 1 1 calc R . .
C21 C 0.5838(2) 1.34220(15) 1.32630(13) 0.0290(4) Uani 1 1 d . . .
C22 C 0.4960(3) 1.27109(17) 2.07347(14) 0.0344(5) Uani 1 1 d . . .
C23 C 1.2663(2) 2.01488(15) 1.33148(14) 0.0299(4) Uani 1 1 d . . .
C24 C 0.2257(3) 1.3564(2) 1.23342(17) 0.0487(6) Uani 1 1 d . . .
H24A H 0.3078 1.3989 1.2321 0.058 Uiso 1 1 calc R . .
C25 C 0.0858(3) 1.2222(2) 1.2441(2) 0.0558(7) Uani 1 1 d . . .
H25A H 0.0529 1.1536 1.2516 0.067 Uiso 1 1 calc R . .
C26 C 0.0007(4) 1.3077(3) 1.2292(2) 0.0689(9) Uani 1 1 d . . .
H26A H -0.0999 1.3083 1.2243 0.083 Uiso 1 1 calc R . .
C27 C 0.0510(5) 1.4988(3) 1.1944(3) 0.0875(12) Uani 1 1 d . . .
H27A H 0.1300 1.5460 1.2042 0.105 Uiso 1 1 calc R . .
H27B H -0.0365 1.5210 1.2304 0.105 Uiso 1 1 calc R . .
C28 C 0.0236(4) 1.5020(3) 1.0931(3) 0.0834(12) Uani 1 1 d . . .
C29 C -0.1137(5) 1.4814(4) 1.0643(3) 0.1169(19) Uani 1 1 d . . .
H29A H -0.1917 1.4671 1.1076 0.140 Uiso 1 1 calc R . .
C30 C 0.1367(5) 1.5185(4) 1.0269(3) 0.1083(16) Uani 1 1 d . . .
H30A H 0.2305 1.5297 1.0439 0.130 Uiso 1 1 calc R . .
C31 C 0.7488(4) 0.9452(4) 1.3084(2) 0.0941(15) Uani 1 1 d . . .
H31A H 0.7994 0.8994 1.3452 0.113 Uiso 1 1 calc R . .
C32 C 0.6446(4) 1.0151(3) 1.3363(2) 0.0835(12) Uani 1 1 d . . .
H32A H 0.6109 1.0252 1.3966 0.100 Uiso 1 1 calc R . .
C33 C 0.6680(3) 1.02740(19) 1.19217(16) 0.0429(5) Uani 1 1 d . . .
H33A H 0.6534 1.0461 1.1320 0.051 Uiso 1 1 calc R . .
C34 C 0.8516(3) 0.8857(2) 1.1553(2) 0.0567(7) Uani 1 1 d . . .
H34A H 0.7873 0.8341 1.1337 0.068 Uiso 1 1 calc R . .
H34B H 0.9235 0.8489 1.1893 0.068 Uiso 1 1 calc R . .
C35 C 0.9290(3) 0.9442(2) 1.07487(18) 0.0486(6) Uani 1 1 d . . .
C36 C 0.8718(3) 0.9488(3) 0.99025(19) 0.0567(7) Uani 1 1 d . . .
H36 H 0.7848 0.9143 0.9831 0.080 Uiso 1 1 calc R . .
C37 C 1.0585(3) 0.9965(2) 1.08302(18) 0.0552(7) Uani 1 1 d . . .
H37 H 1.0989 0.9948 1.1388 0.080 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 2.060(2) . ?
Ni1 O2 2.0619(16) . ?
Ni1 N1 2.063(2) . ?
Ni1 O6 2.1165(16) 1_445 ?
Ni1 O4 2.1203(15) 1_554 ?
Ni1 O5 2.1463(16) 1_445 ?
Ni1 C23 2.451(2) 1_445 ?
O1 C21 1.283(2) . ?
O2 C21 1.227(2) . ?
O3 C22 1.284(3) . ?
O4 C22 1.236(3) . ?
O4 Ni1 2.1203(15) 1_556 ?
O5 C23 1.264(3) . ?
O5 Ni1 2.1463(16) 1_665 ?
O6 C23 1.259(3) . ?
O6 Ni1 2.1165(16) 1_665 ?
O7 C3 1.369(2) . ?
O7 C19 1.428(2) . ?
O8 C5 1.361(2) . ?
O8 C20 1.419(3) . ?
N1 C24 1.321(3) . ?
N1 C25 1.372(4) . ?
N2 C24 1.337(4) . ?
N2 C26 1.351(4) . ?
N2 C27 1.471(4) . ?
N3 C33 1.306(3) . ?
N3 C32 1.377(4) . ?
N4 C33 1.335(3) . ?
N4 C31 1.356(4) . ?
N4 C34 1.472(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.395(3) . ?
C1 C21 1.496(3) . ?
C2 C3 1.386(3) . ?
C3 C4 1.395(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.391(3) . ?
C7 C12 1.385(3) . ?
C7 C8 1.389(3) . ?
C7 C19 1.507(3) . ?
C8 C9 1.391(3) . ?
C9 C10 1.380(3) . ?
C10 C11 1.391(3) . ?
C10 C22 1.500(3) . ?
C11 C12 1.380(3) . ?
C13 C14 1.380(3) . ?
C13 C18 1.388(3) . ?
C13 C20 1.510(3) . ?
C14 C15 1.390(3) . ?
C15 C16 1.382(3) . ?
C16 C17 1.382(3) . ?
C16 C23 1.502(3) . ?
C17 C18 1.381(3) . ?
C23 Ni1 2.451(2) 1_665 ?
C25 C26 1.361(4) . ?
C27 C28 1.536(5) . ?
C28 C30 1.373(5) . ?
C28 C29 1.392(6) . ?
C29 C30 1.380(6) 2_587 ?
C30 C29 1.380(6) 2_587 ?
C31 C32 1.354(5) . ?
C34 C35 1.504(4) . ?
C35 C37 1.384(4) . ?
C35 C36 1.394(4) . ?
C36 C37 1.376(4) 2_777 ?
C37 C36 1.376(4) 2_777 ?

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
N3 Ni1 O2 92.09(8) . . ?
N3 Ni1 N1 175.38(7) . . ?
O2 Ni1 N1 90.20(8) . . ?
N3 Ni1 O6 91.17(8) . 1_445 ?
O2 Ni1 O6 89.10(6) . 1_445 ?
N1 Ni1 O6 92.87(8) . 1_445 ?
N3 Ni1 O4 86.51(8) . 1_554 ?
O2 Ni1 O4 112.36(7) . 1_554 ?
N1 Ni1 O4 88.92(8) . 1_554 ?
O6 Ni1 O4 158.46(6) 1_445 1_554 ?
N3 Ni1 O5 88.46(7) . 1_445 ?
O2 Ni1 O5 151.03(6) . 1_445 ?
N1 Ni1 O5 91.47(8) . 1_445 ?
O6 Ni1 O5 61.93(6) 1_445 1_445 ?
O4 Ni1 O5 96.58(7) 1_554 1_445 ?
N3 Ni1 C23 89.17(8) . 1_445 ?
O2 Ni1 C23 120.01(7) . 1_445 ?
N1 Ni1 C23 93.15(8) . 1_445 ?
O6 Ni1 C23 30.92(6) 1_445 1_445 ?
O4 Ni1 C23 127.56(7) 1_554 1_445 ?
O5 Ni1 C23 31.02(6) 1_445 1_445 ?
C21 O2 Ni1 135.84(14) . . ?
C22 O4 Ni1 131.29(15) . 1_556 ?
C23 O5 Ni1 87.90(12) . 1_665 ?
C23 O6 Ni1 89.35(12) . 1_665 ?
C3 O7 C19 118.48(16) . . ?
C5 O8 C20 119.13(17) . . ?
C24 N1 C25 105.6(2) . . ?
C24 N1 Ni1 126.78(19) . . ?
C25 N1 Ni1 127.59(18) . . ?
C24 N2 C26 107.3(2) . . ?
C24 N2 C27 125.6(3) . . ?
C26 N2 C27 126.3(3) . . ?
C33 N3 C32 104.3(2) . . ?
C33 N3 Ni1 126.53(17) . . ?
C32 N3 Ni1 126.82(19) . . ?
C33 N4 C31 106.6(2) . . ?
C33 N4 C34 126.7(2) . . ?
C31 N4 C34 125.8(2) . . ?
C6 C1 C2 121.21(18) . . ?
C6 C1 C21 118.51(17) . . ?
C2 C1 C21 120.26(17) . . ?
C3 C2 C1 118.13(18) . . ?
O7 C3 C2 124.65(18) . . ?
O7 C3 C4 114.01(18) . . ?
C2 C3 C4 121.34(18) . . ?
C5 C4 C3 119.31(19) . . ?
O8 C5 C4 125.16(19) . . ?
O8 C5 C6 114.67(18) . . ?
C4 C5 C6 120.17(19) . . ?
C1 C6 C5 119.83(18) . . ?
C12 C7 C8 119.00(19) . . ?
C12 C7 C19 119.42(19) . . ?
C8 C7 C19 121.55(19) . . ?
C7 C8 C9 120.3(2) . . ?
C10 C9 C8 120.46(19) . . ?
C9 C10 C11 119.09(19) . . ?
C9 C10 C22 121.17(19) . . ?
C11 C10 C22 119.67(19) . . ?
C12 C11 C10 120.5(2) . . ?
C11 C12 C7 120.6(2) . . ?
C14 C13 C18 118.8(2) . . ?
C14 C13 C20 122.23(19) . . ?
C18 C13 C20 119.0(2) . . ?
C13 C14 C15 120.6(2) . . ?
C16 C15 C14 120.3(2) . . ?
C15 C16 C17 119.04(19) . . ?
C15 C16 C23 120.54(19) . . ?
C17 C16 C23 120.41(19) . . ?
C18 C17 C16 120.7(2) . . ?
C17 C18 C13 120.5(2) . . ?
O7 C19 C7 106.18(16) . . ?
O8 C20 C13 107.23(17) . . ?
O2 C21 O1 124.29(19) . . ?
O2 C21 C1 120.04(18) . . ?
O1 C21 C1 115.66(17) . . ?
O4 C22 O3 124.8(2) . . ?
O4 C22 C10 120.59(19) . . ?
O3 C22 C10 114.61(18) . . ?
O6 C23 O5 120.77(18) . . ?
O6 C23 C16 119.77(19) . . ?
O5 C23 C16 119.46(18) . . ?
O6 C23 Ni1 59.73(10) . 1_665 ?
O5 C23 Ni1 61.08(10) . 1_665 ?
C16 C23 Ni1 178.63(15) . 1_665 ?
N1 C24 N2 111.4(3) . . ?
C26 C25 N1 108.8(3) . . ?
N2 C26 C25 106.9(3) . . ?
N2 C27 C28 109.1(3) . . ?
C30 C28 C29 117.3(4) . . ?
C30 C28 C27 120.9(4) . . ?
C29 C28 C27 121.7(3) . . ?
C30 C29 C28 121.4(4) 2_587 . ?
C28 C30 C29 121.3(4) . 2_587 ?
C32 C31 N4 106.3(3) . . ?
C31 C32 N3 109.7(3) . . ?
N3 C33 N4 112.9(2) . . ?
N4 C34 C35 112.5(2) . . ?
C37 C35 C36 117.8(3) . . ?
C37 C35 C34 120.9(3) . . ?
C36 C35 C34 121.3(3) . . ?
C37 C36 C35 121.3(3) 2_777 . ?
C36 C37 C35 120.9(3) 2_777 . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.688
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.062
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1059705'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C70 H50 N4 O16 Zn3'
_chemical_formula_weight         1399.25

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

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

_cell_length_a                   45.925(2)
_cell_length_b                   6.5022(3)
_cell_length_c                   21.3486(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.364(6)
_cell_angle_gamma                90.00
_cell_volume                     6147.2(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_absorpt_coefficient_mu    1.237
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_T_max  0.873
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16552
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         24.98
_reflns_number_total             5397
_reflns_number_gt                4022
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1063P)²+7.8088P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5397
_refine_ls_number_parameters     420
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1689
_refine_ls_wR_factor_gt          0.1544
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.209457(11) 1.17157(8) 0.98174(2) 0.02749(19) Uani 1 1 d . . .
Zn2 Zn 0.0000 -0.25173(12) 0.7500 0.0363(2) Uani 1 2 d S . .
O1 O 0.15810(16) 2.8313(11) 0.5186(4) 0.169(4) Uani 1 1 d . . .
O2 O 0.19767(8) 2.6396(5) 0.54224(17) 0.0446(9) Uani 1 1 d . . .
O3 O 0.26165(7) 1.5238(5) 0.96509(16) 0.0432(8) Uani 1 1 d . . .
O4 O 0.22056(8) 1.3415(5) 0.91654(15) 0.0391(8) Uani 1 1 d . . .
O5 O -0.00154(9) 2.1556(7) 0.3776(2) 0.0628(11) Uani 1 1 d . . .
O6 O 0.00640(9) 2.4329(6) 0.32493(18) 0.0557(10) Uani 1 1 d . . .
O7 O 0.09298(7) 2.5879(6) 0.66245(16) 0.0479(9) Uani 1 1 d . . .
O8 O 0.17533(8) 2.1437(5) 0.71188(17) 0.0444(9) Uani 1 1 d . . .
N1 N 0.18204(8) 0.9659(6) 0.92332(17) 0.0313(8) Uani 1 1 d . . .
N2 N 0.03675(8) -0.0580(6) 0.7741(2) 0.0391(9) Uani 1 1 d . . .
C1 C 0.15866(10) 2.5697(7) 0.5945(2) 0.0328(10) Uani 1 1 d . . .
C2 C 0.13134(11) 2.6329(8) 0.6029(2) 0.0364(11) Uani 1 1 d . . .
H2A H 0.1211 2.7434 0.5793 0.044 Uiso 1 1 calc R . .
C3 C 0.11928(10) 2.5300(8) 0.6469(2) 0.0371(11) Uani 1 1 d . . .
C4 C 0.13442(10) 2.3643(8) 0.6817(2) 0.0376(11) Uani 1 1 d . . .
H4A H 0.1261 2.2950 0.7110 0.045 Uiso 1 1 calc R . .
C5 C 0.16188(10) 2.3024(7) 0.6728(2) 0.0343(11) Uani 1 1 d . . .
C6 C 0.17398(10) 2.4032(7) 0.6283(2) 0.0329(10) Uani 1 1 d . . .
H6A H 0.1921 2.3596 0.6212 0.039 Uiso 1 1 calc R . .
C7 C 0.20162(12) 1.7368(7) 0.7582(2) 0.0389(11) Uani 1 1 d . . .
H7A H 0.1873 1.7027 0.7199 0.047 Uiso 1 1 calc R . .
C8 C 0.20880(10) 1.5965(7) 0.8080(2) 0.0347(10) Uani 1 1 d . . .
H8A H 0.1991 1.4695 0.8035 0.042 Uiso 1 1 calc R . .
C9 C 0.23058(9) 1.6442(6) 0.8655(2) 0.0262(9) Uani 1 1 d . . .
C10 C 0.24469(10) 1.8351(7) 0.8711(2) 0.0296(10) Uani 1 1 d . . .
H10A H 0.2593 1.8684 0.9091 0.036 Uiso 1 1 calc R . .
C11 C 0.23716(10) 1.9759(7) 0.8209(2) 0.0342(10) Uani 1 1 d . . .
H11A H 0.2468 2.1031 0.8251 0.041 Uiso 1 1 calc R . .
C12 C 0.21534(10) 1.9283(7) 0.7640(2) 0.0315(10) Uani 1 1 d . . .
C13 C 0.03504(12) 2.6343(9) 0.4398(3) 0.0486(13) Uani 1 1 d . . .
H13A H 0.0311 2.7081 0.4011 0.058 Uiso 1 1 calc R . .
C14 C 0.02485(10) 2.4356(8) 0.4396(2) 0.0404(12) Uani 1 1 d . . .
C15 C 0.03044(12) 2.3265(9) 0.4983(3) 0.0489(13) Uani 1 1 d . . .
H15A H 0.0235 2.1923 0.4987 0.059 Uiso 1 1 calc R . .
C16 C 0.04617(11) 2.4179(9) 0.5548(2) 0.0468(13) Uani 1 1 d . . .
H16A H 0.0499 2.3443 0.5935 0.056 Uiso 1 1 calc R . .
C17 C 0.05666(10) 2.6184(8) 0.5557(2) 0.0390(11) Uani 1 1 d . . .
C18 C 0.05129(12) 2.7263(9) 0.4976(2) 0.0469(13) Uani 1 1 d . . .
H18A H 0.0585 2.8598 0.4972 0.056 Uiso 1 1 calc R . .
C19 C 0.17222(13) 2.6929(8) 0.5492(3) 0.0444(13) Uani 1 1 d . . .
C20 C 0.23802(10) 1.4923(7) 0.9197(2) 0.0304(10) Uani 1 1 d . . .
C21 C 0.00828(11) 2.3321(9) 0.3771(3) 0.0465(13) Uani 1 1 d . . .
C22 C 0.20525(11) 2.0832(8) 0.7103(2) 0.0388(11) Uani 1 1 d . . .
H22A H 0.2187 2.2009 0.7176 0.047 Uiso 1 1 calc R . .
H22B H 0.2050 2.0225 0.6687 0.047 Uiso 1 1 calc R . .
C23 C 0.07232(11) 2.7209(9) 0.6182(2) 0.0447(13) Uani 1 1 d . . .
H23A H 0.0833 2.8394 0.6089 0.054 Uiso 1 1 calc R . .
H23B H 0.0573 2.7700 0.6391 0.054 Uiso 1 1 calc R . .
C24 C 0.17600(12) 0.7939(8) 0.9519(2) 0.0455(13) Uani 1 1 d . . .
H24A H 0.1870 0.7661 0.9943 0.055 Uiso 1 1 calc R . .
C25 C 0.15431(12) 0.6578(8) 0.9213(3) 0.0489(14) Uani 1 1 d . . .
H25A H 0.1507 0.5409 0.9432 0.059 Uiso 1 1 calc R . .
C26 C 0.13747(10) 0.6915(7) 0.8578(2) 0.0345(11) Uani 1 1 d . . .
C27 C 0.14441(11) 0.8644(8) 0.8279(2) 0.0393(12) Uani 1 1 d . . .
H27A H 0.1343 0.8922 0.7849 0.047 Uiso 1 1 calc R . .
C28 C 0.16662(10) 0.9981(7) 0.8622(2) 0.0349(11) Uani 1 1 d . . .
H28A H 0.1709 1.1154 0.8412 0.042 Uiso 1 1 calc R . .
C29 C 0.05989(12) 0.2653(8) 0.7635(3) 0.0475(13) Uani 1 1 d . . .
H29A H 0.0600 0.3842 0.7393 0.057 Uiso 1 1 calc R . .
C30 C 0.03800(12) 0.1164(9) 0.7414(3) 0.0465(13) Uani 1 1 d . . .
H30A H 0.0236 0.1384 0.7023 0.056 Uiso 1 1 calc R . .
C31 C 0.05800(10) -0.0871(8) 0.8304(2) 0.0409(12) Uani 1 1 d . . .
H31A H 0.0575 -0.2080 0.8534 0.049 Uiso 1 1 calc R . .
C32 C 0.08021(11) 0.0516(8) 0.8555(3) 0.0433(12) Uani 1 1 d . . .
H32A H 0.0944 0.0247 0.8946 0.052 Uiso 1 1 calc R . .
C33 C 0.08166(10) 0.2362(8) 0.8218(2) 0.0397(11) Uani 1 1 d . . .
C34 C 0.10577(11) 0.3831(8) 0.8513(2) 0.0441(12) Uani 1 1 d . . .
H34A H 0.1170 0.3545 0.8935 0.053 Uiso 1 1 calc R . .
C35 C 0.11318(10) 0.5505(8) 0.8245(2) 0.0381(11) Uani 1 1 d . . .
H35A H 0.1025 0.5815 0.7821 0.046 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zn1 O4 1.948(3) . ?
Zn1 O2 1.959(3) 6_596 ?
Zn1 O3 1.966(3) 7_577 ?
Zn1 N1 2.024(4) . ?
Zn2 O6 1.945(4) 6_576 ?
Zn2 O6 1.945(4) 5_576 ?
Zn2 N2 2.059(4) 2_556 ?
Zn2 N2 2.059(4) . ?
O1 C19 1.197(7) . ?
O2 C19 1.265(6) . ?
O2 Zn1 1.959(3) 6_595 ?
O3 C20 1.266(5) . ?
O3 Zn1 1.966(3) 7_577 ?
O4 C20 1.257(6) . ?
O5 C21 1.234(7) . ?
O6 C21 1.275(7) . ?
O6 Zn2 1.945(4) 5_576 ?
O7 C3 1.387(6) . ?
O7 C23 1.437(6) . ?
O8 C5 1.367(5) . ?
O8 C22 1.438(6) . ?
N1 C28 1.326(6) . ?
N1 C24 1.338(6) . ?
N2 C30 1.341(7) . ?
N2 C31 1.346(6) . ?
C1 C2 1.376(7) . ?
C1 C6 1.385(6) . ?
C1 C19 1.511(7) . ?
C2 C3 1.383(7) . ?
C3 C4 1.387(7) . ?
C4 C5 1.384(7) . ?
C5 C6 1.386(6) . ?
C7 C8 1.373(6) . ?
C7 C12 1.386(7) . ?
C8 C9 1.397(6) . ?
C9 C10 1.390(6) . ?
C9 C20 1.490(6) . ?
C10 C11 1.383(6) . ?
C11 C12 1.389(6) . ?
C12 C22 1.503(6) . ?
C13 C14 1.374(8) . ?
C13 C18 1.396(7) . ?
C14 C15 1.403(7) . ?
C14 C21 1.508(7) . ?
C15 C16 1.368(7) . ?
C16 C17 1.388(8) . ?
C17 C18 1.389(7) . ?
C17 C23 1.496(7) . ?
C24 C25 1.363(7) . ?
C25 C26 1.389(7) . ?
C26 C27 1.371(7) . ?
C26 C35 1.473(6) . ?
C27 C28 1.391(6) . ?
C29 C30 1.385(7) . ?
C29 C33 1.388(7) . ?
C31 C32 1.360(7) . ?
C32 C33 1.410(7) . ?
C33 C34 1.471(7) . ?
C34 C35 1.316(7) . ?

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 Zn1 O2 106.62(15) . 6_596 ?
O4 Zn1 O3 120.98(15) . 7_577 ?
O2 Zn1 O3 106.64(15) 6_596 7_577 ?
O4 Zn1 N1 99.92(14) . . ?
O2 Zn1 N1 125.78(15) 6_596 . ?
O3 Zn1 N1 98.24(15) 7_577 . ?
O6 Zn2 O6 105.5(2) 6_576 5_576 ?
O6 Zn2 N2 120.75(17) 6_576 2_556 ?
O6 Zn2 N2 103.28(15) 5_576 2_556 ?
O6 Zn2 N2 103.28(16) 6_576 . ?
O6 Zn2 N2 120.75(17) 5_576 . ?
N2 Zn2 N2 104.6(2) 2_556 . ?
C19 O2 Zn1 109.4(3) . 6_595 ?
C20 O3 Zn1 130.4(3) . 7_577 ?
C20 O4 Zn1 133.5(3) . . ?
C21 O6 Zn2 111.5(3) . 5_576 ?
C3 O7 C23 118.1(4) . . ?
C5 O8 C22 118.2(4) . . ?
C28 N1 C24 117.4(4) . . ?
C28 N1 Zn1 125.8(3) . . ?
C24 N1 Zn1 116.2(3) . . ?
C30 N2 C31 117.6(4) . . ?
C30 N2 Zn2 122.2(3) . . ?
C31 N2 Zn2 119.3(3) . . ?
C2 C1 C6 121.4(4) . . ?
C2 C1 C19 118.0(4) . . ?
C6 C1 C19 120.6(4) . . ?
C1 C2 C3 119.1(4) . . ?
C2 C3 C4 120.4(4) . . ?
C2 C3 O7 124.2(4) . . ?
C4 C3 O7 115.3(4) . . ?
C5 C4 C3 119.9(4) . . ?
O8 C5 C4 114.6(4) . . ?
O8 C5 C6 125.2(4) . . ?
C4 C5 C6 120.1(4) . . ?
C1 C6 C5 119.1(4) . . ?
C8 C7 C12 121.2(4) . . ?
C7 C8 C9 120.1(4) . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 C20 121.2(4) . . ?
C8 C9 C20 119.8(4) . . ?
C11 C10 C9 120.6(4) . . ?
C10 C11 C12 120.3(4) . . ?
C7 C12 C11 118.9(4) . . ?
C7 C12 C22 119.6(4) . . ?
C11 C12 C22 121.5(4) . . ?
C14 C13 C18 120.5(5) . . ?
C13 C14 C15 119.4(5) . . ?
C13 C14 C21 120.9(5) . . ?
C15 C14 C21 119.6(5) . . ?
C16 C15 C14 119.8(5) . . ?
C15 C16 C17 121.3(5) . . ?
C16 C17 C18 118.9(5) . . ?
C16 C17 C23 120.9(5) . . ?
C18 C17 C23 120.1(5) . . ?
C17 C18 C13 120.0(5) . . ?
O1 C19 O2 121.7(5) . . ?
O1 C19 C1 119.5(5) . . ?
O2 C19 C1 118.7(4) . . ?
O4 C20 O3 124.9(4) . . ?
O4 C20 C9 117.6(4) . . ?
O3 C20 C9 117.5(4) . . ?
O5 C21 O6 123.1(5) . . ?
O5 C21 C14 120.4(5) . . ?
O6 C21 C14 116.4(5) . . ?
O8 C22 C12 105.6(4) . . ?
O7 C23 C17 113.3(4) . . ?
N1 C24 C25 122.5(5) . . ?
C24 C25 C26 120.8(5) . . ?
C27 C26 C25 116.5(4) . . ?
C27 C26 C35 121.7(4) . . ?
C25 C26 C35 121.9(5) . . ?
C26 C27 C28 119.8(4) . . ?
N1 C28 C27 123.0(4) . . ?
C30 C29 C33 119.7(5) . . ?
N2 C30 C29 122.8(5) . . ?
N2 C31 C32 123.3(5) . . ?
C31 C32 C33 119.7(4) . . ?
C29 C33 C32 117.0(5) . . ?
C29 C33 C34 125.2(5) . . ?
C32 C33 C34 117.8(4) . . ?
C35 C34 C33 127.1(5) . . ?
C34 C35 C26 123.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.98
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.812
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1059706'
_audit_update_record             
;
2015-04-15 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C59 H58 Mn2 N2 O16'
_chemical_formula_weight         1160.95

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'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

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

_cell_length_a                   15.338(3)
_cell_length_b                   22.100(4)
_cell_length_c                   16.425(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.64(3)
_cell_angle_gamma                90.00
_cell_volume                     5432.6(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2416
_exptl_absorpt_coefficient_mu    0.539
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_process_details   Process-auto

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean 10.0
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22151
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.08
_diffrn_reflns_theta_max         27.47
_reflns_number_total             6199
_reflns_number_gt                4384
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0936P)²+3.2476P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6199
_refine_ls_number_parameters     357
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1474
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 1.45457(3) 0.491778(18) -0.36409(3) 0.03040(15) Uani 1 1 d . . .
O1 O 1.3705(3) 0.55813(12) -0.3300(3) 0.1017(14) Uani 1 1 d . . .
O2 O 1.2335(4) 0.5387(3) -0.3977(3) 0.174(3) Uani 1 1 d . . .
O3 O 0.62427(18) 0.57487(11) 0.31838(16) 0.0582(7) Uani 1 1 d . . .
O4 O 0.57584(16) 0.55111(12) 0.18423(17) 0.0584(7) Uani 1 1 d . . .
O5 O 1.00971(19) 0.93654(10) 0.08083(16) 0.0571(7) Uani 1 1 d . . .
O6 O 1.07965(14) 0.94096(9) -0.02346(12) 0.0385(5) Uani 1 1 d . . .
O7 O 1.09680(16) 0.71739(9) -0.10214(15) 0.0486(6) Uani 1 1 d . . .
O8 O 0.92675(18) 0.71720(10) 0.10070(17) 0.0566(7) Uani 1 1 d . . .
N1 N 1.2419(2) 0.46160(14) -0.51419(18) 0.0503(7) Uani 1 1 d . . .
H1A H 1.2363 0.4880 -0.4739 0.080 Uiso 1 1 calc R . .
H10 H 1.2920 0.4399 -0.4958 0.080 Uiso 1 1 calc R . .
C1 C 1.1668(3) 0.6324(2) -0.3184(3) 0.0709(12) Uani 1 1 d . . .
H1B H 1.1307 0.6152 -0.3655 0.085 Uiso 1 1 calc R . .
C2 C 1.1315(3) 0.6755(2) -0.2748(3) 0.0624(11) Uani 1 1 d . . .
H2A H 1.0725 0.6879 -0.2930 0.075 Uiso 1 1 calc R . .
C3 C 1.1848(2) 0.70053(14) -0.20275(19) 0.0389(7) Uani 1 1 d . . .
C4 C 1.2722(2) 0.68246(14) -0.17720(19) 0.0406(7) Uani 1 1 d . . .
H4A H 1.3078 0.6991 -0.1293 0.049 Uiso 1 1 calc R . .
C5 C 1.3077(2) 0.63916(14) -0.2227(2) 0.0459(8) Uani 1 1 d . . .
H5A H 1.3670 0.6271 -0.2052 0.055 Uiso 1 1 calc R . .
C6 C 1.2546(3) 0.61420(15) -0.2940(2) 0.0500(9) Uani 1 1 d . . .
C7 C 0.7364(3) 0.68813(18) 0.1192(2) 0.0585(10) Uani 1 1 d . . .
H7A H 0.7253 0.7047 0.0659 0.070 Uiso 1 1 calc R . .
C8 C 0.6755(2) 0.64750(18) 0.1399(2) 0.0508(9) Uani 1 1 d . . .
H8A H 0.6245 0.6368 0.1005 0.061 Uiso 1 1 calc R . .
C9 C 0.69091(19) 0.62316(13) 0.21909(18) 0.0347(6) Uani 1 1 d . . .
C10 C 0.7667(2) 0.63936(15) 0.27608(18) 0.0415(7) Uani 1 1 d . . .
H10A H 0.7773 0.6234 0.3297 0.050 Uiso 1 1 calc R . .
C11 C 0.8278(2) 0.67936(16) 0.2547(2) 0.0456(8) Uani 1 1 d . . .
H11A H 0.8794 0.6895 0.2937 0.055 Uiso 1 1 calc R . .
C12 C 0.8123(2) 0.70418(14) 0.1757(2) 0.0413(7) Uani 1 1 d . . .
C13 C 1.0139(2) 0.72092(14) 0.0010(2) 0.0442(8) Uani 1 1 d . . .
H13A H 1.0087 0.6791 -0.0033 0.053 Uiso 1 1 calc R . .
C14 C 0.9746(2) 0.75231(13) 0.05711(19) 0.0388(7) Uani 1 1 d . . .
C15 C 0.98415(19) 0.81454(12) 0.06572(17) 0.0331(6) Uani 1 1 d . . .
H15A H 0.9591 0.8353 0.1042 0.040 Uiso 1 1 calc R . .
C16 C 1.03173(18) 0.84533(12) 0.01591(16) 0.0283(5) Uani 1 1 d . . .
C17 C 1.07017(18) 0.81508(12) -0.04204(17) 0.0303(6) Uani 1 1 d . . .
H17A H 1.1013 0.8363 -0.0756 0.036 Uiso 1 1 calc R . .
C18 C 1.0610(2) 0.75260(13) -0.04854(18) 0.0362(7) Uani 1 1 d . . .
C19 C 1.2913(4) 0.5665(2) -0.3438(3) 0.0758(14) Uani 1 1 d . . .
C20 C 0.6242(2) 0.57962(13) 0.2420(2) 0.0401(7) Uani 1 1 d . . .
C21 C 1.03976(18) 0.91296(12) 0.02480(16) 0.0296(6) Uani 1 1 d . . .
C22 C 1.1471(2) 0.74803(14) -0.1540(2) 0.0478(8) Uani 1 1 d . . .
H22A H 1.1952 0.7713 -0.1199 0.057 Uiso 1 1 calc R . .
H22B H 1.1087 0.7755 -0.1919 0.057 Uiso 1 1 calc R . .
C23 C 0.8765(3) 0.74896(15) 0.1516(2) 0.0544(10) Uani 1 1 d . . .
H23A H 0.8440 0.7824 0.1207 0.065 Uiso 1 1 calc R . .
H23B H 0.9163 0.7650 0.2011 0.065 Uiso 1 1 calc R . .
C24 C 1.1656(3) 0.5308(3) -0.6219(4) 0.0956(18) Uani 1 1 d . . .
H24A H 1.1708 0.5512 -0.6729 0.115 Uiso 1 1 calc R . .
H24B H 1.1601 0.5616 -0.5812 0.115 Uiso 1 1 calc R . .
C25 C 1.0807(3) 0.49223(19) -0.6395(3) 0.0631(10) Uani 1 1 d . . .
H25A H 1.0852 0.4635 -0.6838 0.076 Uiso 1 1 calc R . .
C26 C 1.0798(3) 0.4560(3) -0.5605(3) 0.0802(14) Uani 1 1 d . . .
H26A H 1.0721 0.4835 -0.5167 0.096 Uiso 1 1 calc R . .
H26B H 1.0292 0.4286 -0.5714 0.096 Uiso 1 1 calc R . .
C27 C 1.1635(3) 0.4203(2) -0.5310(3) 0.0776(13) Uani 1 1 d . . .
H27A H 1.1602 0.3985 -0.4805 0.093 Uiso 1 1 calc R . .
H27B H 1.1701 0.3910 -0.5732 0.093 Uiso 1 1 calc R . .
C28 C 1.2495(3) 0.4952(3) -0.5897(4) 0.101(2) Uani 1 1 d . . .
H28A H 1.2592 0.4671 -0.6322 0.122 Uiso 1 1 calc R . .
H28B H 1.3003 0.5224 -0.5767 0.122 Uiso 1 1 calc R . .
C29 C 0.9992(3) 0.5301(3) -0.6696(3) 0.0864(15) Uani 1 1 d . . .
H29A H 0.9932 0.5582 -0.6257 0.104 Uiso 1 1 calc R . .
H29B H 0.9471 0.5040 -0.6799 0.104 Uiso 1 1 calc R . .
C30 C 1.0000 0.5666(4) -0.7500 0.099(2) Uani 1 2 d S . .


_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 O4 2.084(2) 6_665 ?
Mn1 O5 2.093(2) 8_565 ?
Mn1 O1 2.107(3) . ?
Mn1 O6 2.127(2) 4_744 ?
Mn1 O3 2.143(2) 5_765 ?
O1 C19 1.201(6) . ?
O2 C19 1.267(7) . ?
O3 C20 1.258(4) . ?
O3 Mn1 2.143(2) 5_765 ?
O4 C20 1.241(4) . ?
O4 Mn1 2.084(2) 6_466 ?
O5 C21 1.231(3) . ?
O5 Mn1 2.093(2) 8_466 ?
O6 C21 1.264(3) . ?
O6 Mn1 2.127(2) 4_754 ?
O7 C18 1.376(3) . ?
O7 C22 1.438(3) . ?
O8 C14 1.372(3) . ?
O8 C23 1.437(3) . ?
N1 C28 1.471(5) . ?
N1 C27 1.486(5) . ?
C1 C2 1.371(5) . ?
C1 C6 1.378(6) . ?
C2 C3 1.397(5) . ?
C3 C4 1.372(4) . ?
C3 C22 1.510(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.386(5) . ?
C6 C19 1.516(4) . ?
C7 C12 1.368(5) . ?
C7 C8 1.390(5) . ?
C8 C9 1.379(4) . ?
C9 C10 1.371(5) . ?
C9 C20 1.511(4) . ?
C10 C11 1.389(4) . ?
C11 C12 1.380(5) . ?
C12 C23 1.509(4) . ?
C13 C18 1.390(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.387(4) . ?
C15 C16 1.388(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.504(4) . ?
C17 C18 1.390(4) . ?
C24 C28 1.503(7) . ?
C24 C25 1.530(6) . ?
C25 C29 1.496(6) . ?
C25 C26 1.527(6) . ?
C26 C27 1.494(7) . ?
C29 C30 1.550(7) . ?
C30 C29 1.550(7) 2_753 ?

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 Mn1 O5 95.59(11) 6_665 8_565 ?
O4 Mn1 O1 139.66(15) 6_665 . ?
O5 Mn1 O1 85.21(10) 8_565 . ?
O4 Mn1 O6 96.93(10) 6_665 4_744 ?
O5 Mn1 O6 94.05(9) 8_565 4_744 ?
O1 Mn1 O6 123.30(15) . 4_744 ?
O4 Mn1 O3 94.53(11) 6_665 5_765 ?
O5 Mn1 O3 169.82(11) 8_565 5_765 ?
O1 Mn1 O3 87.73(11) . 5_765 ?
O6 Mn1 O3 83.71(9) 4_744 5_765 ?
C19 O1 Mn1 135.2(3) . . ?
C20 O3 Mn1 122.0(2) . 5_765 ?
C20 O4 Mn1 149.0(2) . 6_466 ?
C21 O5 Mn1 153.7(2) . 8_466 ?
C21 O6 Mn1 137.9(2) . 4_754 ?
C18 O7 C22 117.0(2) . . ?
C14 O8 C23 116.3(2) . . ?
C28 N1 C27 111.3(4) . . ?
C2 C1 C6 121.6(4) . . ?
C1 C2 C3 119.5(4) . . ?
C4 C3 C2 119.7(3) . . ?
C4 C3 C22 120.1(3) . . ?
C2 C3 C22 120.2(3) . . ?
C3 C4 C5 120.3(3) . . ?
C6 C5 C4 119.9(3) . . ?
C1 C6 C5 119.0(3) . . ?
C1 C6 C19 120.1(4) . . ?
C5 C6 C19 120.9(4) . . ?
C12 C7 C8 121.3(3) . . ?
C9 C8 C7 119.8(3) . . ?
C10 C9 C8 119.1(3) . . ?
C10 C9 C20 121.0(3) . . ?
C8 C9 C20 119.9(3) . . ?
C9 C10 C11 120.8(3) . . ?
C12 C11 C10 120.2(3) . . ?
C7 C12 C11 118.8(3) . . ?
C7 C12 C23 120.0(3) . . ?
C11 C12 C23 121.2(3) . . ?
C18 C13 C14 119.5(3) . . ?
O8 C14 C15 124.3(2) . . ?
O8 C14 C13 115.0(3) . . ?
C15 C14 C13 120.7(2) . . ?
C14 C15 C16 118.9(2) . . ?
C15 C16 C17 121.5(3) . . ?
C15 C16 C21 118.2(2) . . ?
C17 C16 C21 120.3(2) . . ?
C18 C17 C16 118.5(2) . . ?
O7 C18 C17 124.3(2) . . ?
O7 C18 C13 114.9(3) . . ?
C17 C18 C13 120.8(2) . . ?
O1 C19 O2 125.6(4) . . ?
O1 C19 C6 119.1(5) . . ?
O2 C19 C6 115.4(5) . . ?
O4 C20 O3 126.1(3) . . ?
O4 C20 C9 117.2(3) . . ?
O3 C20 C9 116.7(3) . . ?
O5 C21 O6 125.0(3) . . ?
O5 C21 C16 117.2(2) . . ?
O6 C21 C16 117.8(2) . . ?
O7 C22 C3 107.7(2) . . ?
O8 C23 C12 107.2(3) . . ?
C28 C24 C25 113.7(4) . . ?
C29 C25 C26 114.4(4) . . ?
C29 C25 C24 111.4(4) . . ?
C26 C25 C24 107.3(4) . . ?
C27 C26 C25 112.7(4) . . ?
N1 C27 C26 109.8(4) . . ?
N1 C28 C24 109.9(4) . . ?
C25 C29 C30 114.3(4) . . ?
C29 C30 C29 117.3(7) . 2_753 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.075
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1426333'
_audit_update_record             
;
2015-09-30 deposited with the CCDC.
2015-12-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H21 Cd2 N O9'
_chemical_formula_weight         752.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   31.512(3)
_cell_length_b                   7.0593(4)
_cell_length_c                   27.1251(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.230(4)
_cell_angle_gamma                90.00
_cell_volume                     5793.6(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2960
_exptl_absorpt_coefficient_mu    1.522
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            15895
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.02
_reflns_number_total             5106
_reflns_number_gt                4640
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0750P)²+37.8387P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5106
_refine_ls_number_parameters     370
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0407
_refine_ls_wR_factor_ref         0.1331
_refine_ls_wR_factor_gt          0.1303
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd -0.197259(12) 0.36714(6) -0.477709(15) 0.02133(14) Uani 1 1 d . . .
Cd2 Cd -0.216471(13) -0.07363(6) -0.423648(15) 0.02345(15) Uani 1 1 d . . .
O1 O -0.22143(17) 0.0755(7) -0.35266(19) 0.0463(12) Uani 1 1 d . . .
O2 O -0.19209(18) 0.2801(8) -0.39492(17) 0.0497(13) Uani 1 1 d . . .
O3 O -0.18866(14) 1.5077(6) -0.05663(17) 0.0333(10) Uani 1 1 d . . .
O4 O -0.22689(12) 1.2363(6) -0.07396(16) 0.0280(9) Uani 1 1 d . . .
O5 O 0.14445(14) 1.8679(7) -0.11523(18) 0.0378(11) Uani 1 1 d . . .
O6 O 0.17031(13) 1.6709(6) -0.05100(18) 0.0344(10) Uani 1 1 d . . .
O7 O -0.14334(16) 0.8592(7) -0.1775(2) 0.0477(13) Uani 1 1 d . . .
O8 O -0.05128(16) 1.3718(7) -0.1174(2) 0.0515(14) Uani 1 1 d . . .
OH1 O -0.23162(12) 0.0618(5) -0.49958(15) 0.0216(8) Uani 1 1 d . . .
N1 N -0.13158(15) 0.2191(7) -0.47192(19) 0.0274(10) Uani 1 1 d . . .
C1 C -0.1973(2) 0.3690(9) -0.3115(2) 0.0300(13) Uani 1 1 d . . .
C2 C -0.2037(2) 0.3132(9) -0.2657(2) 0.0378(15) Uani 1 1 d . . .
H2A H -0.2111 0.1880 -0.2614 0.045 Uiso 1 1 calc R . .
C3 C -0.1994(3) 0.4402(10) -0.2261(2) 0.0414(16) Uani 1 1 d . . .
H3A H -0.2042 0.4002 -0.1954 0.050 Uiso 1 1 calc R . .
C4 C -0.1882(2) 0.6245(9) -0.2314(3) 0.0345(14) Uani 1 1 d . . .
C5 C -0.1812(3) 0.6825(11) -0.2766(3) 0.059(2) Uani 1 1 d . . .
H5A H -0.1732 0.8073 -0.2803 0.071 Uiso 1 1 calc R . .
C6 C -0.1861(3) 0.5554(11) -0.3173(3) 0.054(2) Uani 1 1 d . . .
H6A H -0.1819 0.5961 -0.3482 0.065 Uiso 1 1 calc R . .
C7 C -0.16029(18) 1.2620(8) -0.0986(2) 0.0254(12) Uani 1 1 d . . .
C8 C -0.16905(19) 1.0926(8) -0.1254(2) 0.0273(12) Uani 1 1 d . . .
H8A H -0.1948 1.0258 -0.1270 0.033 Uiso 1 1 calc R . .
C9 C -0.1386(2) 1.0232(10) -0.1499(2) 0.0339(14) Uani 1 1 d . . .
C10 C -0.1001(2) 1.1220(10) -0.1465(3) 0.0362(15) Uani 1 1 d . . .
H10A H -0.0797 1.0749 -0.1624 0.043 Uiso 1 1 calc R . .
C11 C -0.09151(19) 1.2897(10) -0.1196(3) 0.0355(14) Uani 1 1 d . . .
C12 C -0.1220(2) 1.3649(9) -0.0960(2) 0.0303(13) Uani 1 1 d . . .
H12A H -0.1169 1.4807 -0.0790 0.036 Uiso 1 1 calc R . .
C13 C 0.09151(19) 1.6850(9) -0.0896(3) 0.0395(16) Uani 1 1 d . . .
C14 C 0.0794(3) 1.6350(9) -0.0463(3) 0.0437(17) Uani 1 1 d . . .
H14A H 0.1007 1.6265 -0.0147 0.052 Uiso 1 1 calc R . .
C15 C 0.0357(3) 1.5975(10) -0.0497(4) 0.058(2) Uani 1 1 d . . .
H15A H 0.0275 1.5670 -0.0203 0.070 Uiso 1 1 calc R . .
C16 C 0.0038(3) 1.6052(12) -0.0970(4) 0.062(3) Uani 1 1 d . . .
C17 C 0.0161(3) 1.6532(15) -0.1390(4) 0.074(3) Uani 1 1 d . . .
H17A H -0.0051 1.6582 -0.1707 0.088 Uiso 1 1 calc R . .
C18 C 0.0602(2) 1.6957(14) -0.1361(4) 0.062(2) Uani 1 1 d . . .
H18A H 0.0680 1.7308 -0.1654 0.075 Uiso 1 1 calc R . .
C19 C -0.20399(19) 0.2327(10) -0.3556(2) 0.0323(14) Uani 1 1 d . . .
C20 C -0.19391(18) 1.3420(8) -0.0735(2) 0.0247(12) Uani 1 1 d . . .
C21 C 0.13856(19) 1.7415(8) -0.0853(2) 0.0297(13) Uani 1 1 d . . .
C22 C -0.1856(2) 0.7657(10) -0.1891(3) 0.0424(16) Uani 1 1 d . . .
H22A H -0.2092 0.8580 -0.1998 0.051 Uiso 1 1 calc R . .
H22B H -0.1889 0.7014 -0.1587 0.051 Uiso 1 1 calc R . .
C23 C -0.0439(3) 1.5610(13) -0.1009(5) 0.082(4) Uani 1 1 d . . .
H23A H -0.0496 1.5768 -0.0678 0.098 Uiso 1 1 calc R . .
H23B H -0.0634 1.6451 -0.1254 0.098 Uiso 1 1 calc R . .
C24 C -0.09812(19) 0.2013(9) -0.4291(3) 0.0306(13) Uani 1 1 d . . .
H24A H -0.1028 0.2312 -0.3976 0.037 Uiso 1 1 calc R . .
C25 C -0.0566(2) 0.1394(9) -0.4304(3) 0.0339(14) Uani 1 1 d . . .
H25A H -0.0338 0.1325 -0.4002 0.041 Uiso 1 1 calc R . .
C26 C -0.0491(2) 0.0877(8) -0.4768(3) 0.0306(13) Uani 1 1 d . . .
C27 C -0.0852(2) 0.0985(10) -0.5200(3) 0.0377(15) Uani 1 1 d . . .
H27A H -0.0823 0.0608 -0.5517 0.045 Uiso 1 1 calc R . .
C28 C -0.1250(2) 0.1642(9) -0.5162(3) 0.0357(14) Uani 1 1 d . . .
H28A H -0.1486 0.1708 -0.5458 0.043 Uiso 1 1 calc R . .
C29 C -0.0052(2) 0.0284(9) -0.4796(3) 0.0340(14) Uani 1 1 d . . .
H29A H 0.0176 0.0319 -0.4492 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 OH1 2.209(4) 7_454 ?
Cd1 N1 2.285(5) . ?
Cd1 O2 2.290(5) . ?
Cd1 O6 2.357(4) 2_544 ?
Cd1 O3 2.400(4) 6_575 ?
Cd1 OH1 2.410(4) . ?
Cd1 Cd2 3.5509(6) 7_454 ?
Cd1 Cd2 3.5629(6) . ?
Cd1 Cd1 3.6054(8) 7_454 ?
Cd2 OH1 2.199(4) . ?
Cd2 O4 2.219(4) 4_434 ?
Cd2 O1 2.238(5) . ?
Cd2 O5 2.257(4) 2_534 ?
Cd2 O6 2.530(4) 2_534 ?
Cd2 O2 2.664(6) . ?
Cd2 C21 2.731(6) 2_534 ?
Cd2 C19 2.798(6) . ?
Cd2 C20 2.866(5) 4_434 ?
Cd2 Cd1 3.5509(6) 7_454 ?
O1 C19 1.251(8) . ?
O2 C19 1.270(8) . ?
O3 C20 1.251(7) . ?
O3 Cd1 2.400(4) 6_576 ?
O4 C20 1.277(7) . ?
O4 Cd2 2.219(4) 4_464 ?
O5 C21 1.255(8) . ?
O5 Cd2 2.257(4) 2_574 ?
O6 C21 1.262(8) . ?
O6 Cd1 2.357(4) 2_564 ?
O6 Cd2 2.530(4) 2_574 ?
O7 C9 1.364(8) . ?
O7 C22 1.440(8) . ?
O8 C11 1.380(7) . ?
O8 C23 1.407(10) . ?
OH1 Cd1 2.209(4) 7_454 ?
N1 C28 1.331(8) . ?
N1 C24 1.339(8) . ?
C1 C2 1.370(9) . ?
C1 C6 1.382(10) . ?
C1 C19 1.504(8) . ?
C2 C3 1.378(9) . ?
C2 H2A 0.9300 . ?
C3 C4 1.366(10) . ?
C3 H3A 0.9300 . ?
C4 C5 1.367(10) . ?
C4 C22 1.506(9) . ?
C5 C6 1.396(11) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C7 C8 1.386(8) . ?
C7 C12 1.392(8) . ?
C7 C20 1.519(8) . ?
C8 C9 1.399(8) . ?
C8 H8A 0.9300 . ?
C9 C10 1.382(9) . ?
C10 C11 1.377(9) . ?
C10 H10A 0.9300 . ?
C11 C12 1.401(8) . ?
C12 H12A 0.9300 . ?
C13 C18 1.369(11) . ?
C13 C14 1.381(10) . ?
C13 C21 1.508(8) . ?
C14 C15 1.380(11) . ?
C14 H14A 0.9300 . ?
C15 C16 1.390(14) . ?
C15 H15A 0.9300 . ?
C16 C17 1.347(14) . ?
C16 C23 1.511(10) . ?
C17 C18 1.400(11) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C20 Cd2 2.866(5) 4_464 ?
C21 Cd2 2.731(6) 2_574 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.388(8) . ?
C24 H24A 0.9300 . ?
C25 C26 1.393(9) . ?
C25 H25A 0.9300 . ?
C26 C27 1.389(9) . ?
C26 C29 1.469(8) . ?
C27 C28 1.368(9) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C29 C29 1.301(13) 5_554 ?
C29 H29A 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
OH1 Cd1 N1 162.14(16) 7_454 . ?
OH1 Cd1 O2 97.06(17) 7_454 . ?
N1 Cd1 O2 89.71(18) . . ?
OH1 Cd1 O6 97.43(14) 7_454 2_544 ?
N1 Cd1 O6 99.07(16) . 2_544 ?
O2 Cd1 O6 90.00(18) . 2_544 ?
OH1 Cd1 O3 91.52(14) 7_454 6_575 ?
N1 Cd1 O3 84.48(16) . 6_575 ?
O2 Cd1 O3 168.16(18) . 6_575 ?
O6 Cd1 O3 80.77(16) 2_544 6_575 ?
OH1 Cd1 OH1 77.49(14) 7_454 . ?
N1 Cd1 OH1 86.78(15) . . ?
O2 Cd1 OH1 84.57(17) . . ?
O6 Cd1 OH1 172.01(14) 2_544 . ?
O3 Cd1 OH1 105.34(14) 6_575 . ?
OH1 Cd1 Cd2 36.24(10) 7_454 7_454 ?
N1 Cd1 Cd2 136.70(13) . 7_454 ?
O2 Cd1 Cd2 132.76(14) . 7_454 ?
O6 Cd1 Cd2 90.27(11) 2_544 7_454 ?
O3 Cd1 Cd2 55.28(10) 6_575 7_454 ?
OH1 Cd1 Cd2 89.14(9) . 7_454 ?
OH1 Cd1 Cd2 92.13(10) 7_454 . ?
N1 Cd1 Cd2 80.04(12) . . ?
O2 Cd1 Cd2 48.37(14) . . ?
O6 Cd1 Cd2 138.20(11) 2_544 . ?
O3 Cd1 Cd2 139.73(11) 6_575 . ?
OH1 Cd1 Cd2 37.27(9) . . ?
Cd2 Cd1 Cd2 119.096(13) 7_454 . ?
OH1 Cd1 Cd1 40.74(9) 7_454 7_454 ?
N1 Cd1 Cd1 123.07(13) . 7_454 ?
O2 Cd1 Cd1 90.69(15) . 7_454 ?
O6 Cd1 Cd1 137.85(10) 2_544 7_454 ?
O3 Cd1 Cd1 101.13(11) 6_575 7_454 ?
OH1 Cd1 Cd1 36.75(8) . 7_454 ?
Cd2 Cd1 Cd1 59.713(13) 7_454 7_454 ?
Cd2 Cd1 Cd1 59.382(13) . 7_454 ?
OH1 Cd2 O4 105.86(14) . 4_434 ?
OH1 Cd2 O1 123.52(17) . . ?
O4 Cd2 O1 93.47(17) 4_434 . ?
OH1 Cd2 O5 116.35(16) . 2_534 ?
O4 Cd2 O5 126.76(16) 4_434 2_534 ?
O1 Cd2 O5 89.25(18) . 2_534 ?
OH1 Cd2 O6 92.64(14) . 2_534 ?
O4 Cd2 O6 94.59(14) 4_434 2_534 ?
O1 Cd2 O6 138.84(18) . 2_534 ?
O5 Cd2 O6 54.35(15) 2_534 2_534 ?
OH1 Cd2 O2 80.55(14) . . ?
O4 Cd2 O2 137.65(15) 4_434 . ?
O1 Cd2 O2 52.50(16) . . ?
O5 Cd2 O2 82.22(17) 2_534 . ?
O6 Cd2 O2 127.36(15) 2_534 . ?
OH1 Cd2 C21 104.21(16) . 2_534 ?
O4 Cd2 C21 114.17(16) 4_434 2_534 ?
O1 Cd2 C21 115.2(2) . 2_534 ?
O5 Cd2 C21 27.07(18) 2_534 2_534 ?
O6 Cd2 C21 27.43(16) 2_534 2_534 ?
O2 Cd2 C21 104.09(17) . 2_534 ?
OH1 Cd2 C19 103.61(17) . . ?
O4 Cd2 C19 116.75(16) 4_434 . ?
O1 Cd2 C19 25.82(18) . . ?
O5 Cd2 C19 84.01(16) 2_534 . ?
O6 Cd2 C19 138.12(15) 2_534 . ?
O2 Cd2 C19 26.74(17) . . ?
C21 Cd2 C19 110.71(18) 2_534 . ?
OH1 Cd2 C20 96.37(15) . 4_434 ?
O4 Cd2 C20 25.20(15) 4_434 4_434 ?
O1 Cd2 C20 79.37(17) . 4_434 ?
O5 Cd2 C20 145.99(17) 2_534 4_434 ?
O6 Cd2 C20 118.80(15) 2_534 4_434 ?
O2 Cd2 C20 113.83(16) . 4_434 ?
C21 Cd2 C20 139.26(16) 2_534 4_434 ?
C19 Cd2 C20 97.71(16) . 4_434 ?
OH1 Cd2 Cd1 36.44(9) . 7_454 ?
O4 Cd2 Cd1 77.65(10) 4_434 7_454 ?
O1 Cd2 Cd1 103.44(14) . 7_454 ?
O5 Cd2 Cd1 152.27(12) 2_534 7_454 ?
O6 Cd2 Cd1 117.71(10) 2_534 7_454 ?
O2 Cd2 Cd1 86.17(11) . 7_454 ?
C21 Cd2 Cd1 137.99(14) 2_534 7_454 ?
C19 Cd2 Cd1 96.70(12) . 7_454 ?
C20 Cd2 Cd1 61.58(11) 4_434 7_454 ?
OH1 Cd2 Cd1 41.59(10) . . ?
O4 Cd2 Cd1 138.05(10) 4_434 . ?
O1 Cd2 Cd1 90.23(14) . . ?
O5 Cd2 Cd1 95.03(12) 2_534 . ?
O6 Cd2 Cd1 109.50(10) 2_534 . ?
O2 Cd2 Cd1 39.97(10) . . ?
C21 Cd2 Cd1 101.65(12) 2_534 . ?
C19 Cd2 Cd1 65.66(14) . . ?
C20 Cd2 Cd1 116.74(12) 4_434 . ?
Cd1 Cd2 Cd1 60.904(13) 7_454 . ?
C19 O1 Cd2 103.0(4) . . ?
C19 O2 Cd1 159.6(5) . . ?
C19 O2 Cd2 82.5(4) . . ?
Cd1 O2 Cd2 91.66(16) . . ?
C20 O3 Cd1 129.4(4) . 6_576 ?
C20 O4 Cd2 107.0(3) . 4_464 ?
C21 O5 Cd2 98.0(4) . 2_574 ?
C21 O6 Cd1 137.8(4) . 2_564 ?
C21 O6 Cd2 85.2(3) . 2_574 ?
Cd1 O6 Cd2 123.83(17) 2_564 2_574 ?
C9 O7 C22 117.4(5) . . ?
C11 O8 C23 118.7(5) . . ?
Cd2 OH1 Cd1 107.31(15) . 7_454 ?
Cd2 OH1 Cd1 101.14(15) . . ?
Cd1 OH1 Cd1 102.51(14) 7_454 . ?
C28 N1 C24 118.2(5) . . ?
C28 N1 Cd1 115.9(4) . . ?
C24 N1 Cd1 125.5(4) . . ?
C2 C1 C6 118.9(6) . . ?
C2 C1 C19 120.9(6) . . ?
C6 C1 C19 120.1(6) . . ?
C1 C2 C3 120.8(6) . . ?
C1 C2 H2A 119.6 . . ?
C3 C2 H2A 119.6 . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H3A 119.7 . . ?
C2 C3 H3A 119.7 . . ?
C3 C4 C5 119.4(6) . . ?
C3 C4 C22 120.6(6) . . ?
C5 C4 C22 119.9(6) . . ?
C4 C5 C6 120.4(7) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C1 C6 C5 119.8(6) . . ?
C1 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C8 C7 C12 121.3(5) . . ?
C8 C7 C20 119.6(5) . . ?
C12 C7 C20 119.0(5) . . ?
C7 C8 C9 119.3(5) . . ?
C7 C8 H8A 120.4 . . ?
C9 C8 H8A 120.4 . . ?
O7 C9 C10 115.1(5) . . ?
O7 C9 C8 125.1(6) . . ?
C10 C9 C8 119.8(6) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 H10A 119.7 . . ?
C9 C10 H10A 119.7 . . ?
C10 C11 O8 115.2(5) . . ?
C10 C11 C12 120.7(6) . . ?
O8 C11 C12 124.1(6) . . ?
C7 C12 C11 118.3(5) . . ?
C7 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C18 C13 C14 119.9(6) . . ?
C18 C13 C21 119.9(7) . . ?
C14 C13 C21 120.1(6) . . ?
C15 C14 C13 120.0(8) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C14 C15 C16 120.3(8) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 119.1(7) . . ?
C17 C16 C23 120.6(10) . . ?
C15 C16 C23 120.3(9) . . ?
C16 C17 C18 121.4(9) . . ?
C16 C17 H17A 119.3 . . ?
C18 C17 H17A 119.3 . . ?
C13 C18 C17 119.2(9) . . ?
C13 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
O1 C19 O2 121.7(6) . . ?
O1 C19 C1 118.9(6) . . ?
O2 C19 C1 119.4(6) . . ?
O1 C19 Cd2 51.2(3) . . ?
O2 C19 Cd2 70.7(4) . . ?
C1 C19 Cd2 169.1(5) . . ?
O3 C20 O4 125.0(5) . . ?
O3 C20 C7 118.3(5) . . ?
O4 C20 C7 116.5(5) . . ?
O3 C20 Cd2 81.0(3) . 4_464 ?
O4 C20 Cd2 47.7(3) . 4_464 ?
C7 C20 Cd2 150.5(4) . 4_464 ?
O5 C21 O6 121.8(5) . . ?
O5 C21 C13 117.2(6) . . ?
O6 C21 C13 120.9(6) . . ?
O5 C21 Cd2 54.9(3) . 2_574 ?
O6 C21 Cd2 67.4(3) . 2_574 ?
C13 C21 Cd2 166.7(4) . 2_574 ?
O7 C22 C4 108.6(5) . . ?
O7 C22 H22A 110.0 . . ?
C4 C22 H22A 110.0 . . ?
O7 C22 H22B 110.0 . . ?
C4 C22 H22B 110.0 . . ?
H22A C22 H22B 108.4 . . ?
O8 C23 C16 106.9(7) . . ?
O8 C23 H23A 110.3 . . ?
C16 C23 H23A 110.3 . . ?
O8 C23 H23B 110.3 . . ?
C16 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N1 C24 C25 121.7(6) . . ?
N1 C24 H24A 119.2 . . ?
C25 C24 H24A 119.2 . . ?
C24 C25 C26 120.4(6) . . ?
C24 C25 H25A 119.8 . . ?
C26 C25 H25A 119.8 . . ?
C27 C26 C25 116.2(6) . . ?
C27 C26 C29 122.3(6) . . ?
C25 C26 C29 121.6(6) . . ?
C28 C27 C26 120.5(6) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
N1 C28 C27 122.9(6) . . ?
N1 C28 H28A 118.5 . . ?
C27 C28 H28A 118.5 . . ?
C29 C29 C26 126.6(8) 5_554 . ?
C29 C29 H29A 116.7 5_554 . ?
C26 C29 H29A 116.7 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.167
# SQUEEZE RESULTS (APPEND TO CIF)
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.324 0.250 238.8 52.7
2 1.000 0.824 0.250 238.8 52.7
3 0.500 0.675 0.750 238.8 52.4
4 1.000 0.175 0.750 238.8 52.4
_platon_squeeze_details          
;
;

