# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_a
_database_code_depnum_ccdc_archive 'CCDC 982796'
_audit_update_record             
;
2015-09-22 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H40 N8 O11 Zn2'
_chemical_formula_weight         963.56

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   'P2(1)/c  '

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

_cell_length_a                   13.053(8)
_cell_length_b                   8.067(5)
_cell_length_c                   23.754(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.71(2)
_cell_angle_gamma                90.00
_cell_volume                     2214(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             992
_exptl_absorpt_coefficient_mu    1.151
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7859
_exptl_absorpt_correction_T_max  0.8463
_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11593
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4316
_reflns_number_gt                3312
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0508P)²+0.7303P] 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         4316
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1088
_refine_ls_wR_factor_gt          0.1008
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.21915(3) 0.85536(4) 0.885599(14) 0.03822(13) Uani 1 1 d . . .
O1 O 0.1299(2) 0.7072(3) 0.91144(11) 0.0605(6) Uani 1 1 d . . .
O1W O 0.5078(14) 0.3437(13) 0.8814(6) 0.205(5) Uani 0.50 1 d P . .
O2 O 0.2738(2) 0.6260(4) 1.00325(15) 0.0853(9) Uani 1 1 d . . .
O3 O 0.13270(14) 0.5412(2) 0.57302(8) 0.0400(4) Uani 1 1 d . . .
O4 O 0.1691(2) 1.0759(3) 0.89919(11) 0.0576(6) Uani 1 1 d . . .
O5 O 0.2253(5) 1.2038(5) 0.8374(2) 0.1327(15) Uani 1 1 d . . .
N1 N 0.1651(2) 0.7786(3) 0.79480(11) 0.0461(6) Uani 1 1 d . . .
N2 N 0.1259(2) 0.6025(3) 0.71648(11) 0.0426(6) Uani 1 1 d . . .
N3 N 0.3929(2) 0.8398(3) 0.92770(12) 0.0475(6) Uani 1 1 d . . .
N4 N 0.4274(2) 0.3787(3) 0.55352(11) 0.0458(6) Uani 1 1 d . . .
C1 C 0.1608(4) 0.8627(4) 0.74414(17) 0.0716(11) Uani 1 1 d . . .
H1 H 0.1726 0.9760 0.7429 0.086 Uiso 1 1 calc R . .
C2 C 0.1365(4) 0.7557(5) 0.69590(18) 0.0771(12) Uani 1 1 d . . .
H2 H 0.1284 0.7819 0.6559 0.093 Uiso 1 1 calc R . .
C3 C 0.1433(3) 0.6219(4) 0.77610(14) 0.0484(8) Uani 1 1 d . . .
H3 H 0.1405 0.5360 0.8014 0.058 Uiso 1 1 calc R . .
C4 C 0.1004(2) 0.4456(4) 0.68030(15) 0.0475(7) Uani 1 1 d . . .
H4A H 0.0334 0.4612 0.6391 0.057 Uiso 1 1 calc R . .
H4B H 0.0814 0.3608 0.7029 0.057 Uiso 1 1 calc R . .
C5 C 0.2016(2) 0.3873(4) 0.67074(13) 0.0385(7) Uani 1 1 d . . .
C6 C 0.2138(2) 0.4338(3) 0.61763(12) 0.0345(6) Uani 1 1 d . . .
C7 C 0.0526(3) 0.4653(6) 0.5143(2) 0.0945(16) Uani 1 1 d . . .
H7A H 0.0855 0.4688 0.4852 0.113 Uiso 1 1 calc R . .
H7B H 0.0439 0.3496 0.5224 0.113 Uiso 1 1 calc R . .
C8 C 0.3092(2) 0.3818(4) 0.61071(12) 0.0375(6) Uani 1 1 d . . .
C9 C 0.3895(2) 0.2758(4) 0.65648(14) 0.0486(7) Uani 1 1 d . . .
H9 H 0.4526 0.2392 0.6517 0.058 Uiso 1 1 calc R . .
C10 C 0.3778(3) 0.2236(5) 0.70875(16) 0.0578(9) Uani 1 1 d . . .
C11 C 0.2849(3) 0.2835(4) 0.71588(14) 0.0514(8) Uani 1 1 d . . .
H11 H 0.2779 0.2535 0.7517 0.062 Uiso 1 1 calc R . .
C12 C 0.4670(5) 0.1086(7) 0.7576(3) 0.112(2) Uani 1 1 d . . .
H12A H 0.4285 0.0275 0.7706 0.168 Uiso 1 1 calc R . .
H12B H 0.5193 0.1719 0.7939 0.168 Uiso 1 1 calc R . .
H12C H 0.5095 0.0538 0.7392 0.168 Uiso 1 1 calc R . .
C13 C 0.3257(2) 0.4514(5) 0.55577(14) 0.0491(8) Uani 1 1 d . . .
H13A H 0.2570 0.4288 0.5160 0.059 Uiso 1 1 calc R . .
H13B H 0.3351 0.5707 0.5604 0.059 Uiso 1 1 calc R . .
C14 C 0.4321(3) 0.2256(5) 0.5307(2) 0.0686(11) Uani 1 1 d . . .
H14 H 0.3713 0.1510 0.5113 0.082 Uiso 1 1 calc R . .
C15 C 0.4577(3) 0.7034(5) 0.9582(2) 0.0702(11) Uani 1 1 d . . .
H15 H 0.4299 0.6097 0.9694 0.084 Uiso 1 1 calc R . .
C16 C 0.4661(2) 0.9427(4) 0.92182(13) 0.0431(7) Uani 1 1 d . . .
H16 H 0.4460 1.0466 0.9029 0.052 Uiso 1 1 calc R . .
C17 C 0.1704(3) 0.6341(4) 0.96481(16) 0.0450(7) Uani 1 1 d . . .
C18 C 0.0813(2) 0.5615(4) 0.98245(13) 0.0395(6) Uani 1 1 d . . .
C19 C -0.0344(3) 0.5471(4) 0.93793(14) 0.0456(7) Uani 1 1 d . . .
H19 H -0.0579 0.5785 0.8960 0.055 Uiso 1 1 calc R . .
C20 C 0.1153(3) 0.5133(4) 1.04502(14) 0.0472(7) Uani 1 1 d . . .
H20 H 0.1925 0.5218 1.0754 0.057 Uiso 1 1 calc R . .
C21 C 0.1829(3) 1.1932(5) 0.87140(17) 0.0622(9) Uani 1 1 d . . .
H21 H 0.1547 1.2930 0.8783 0.075 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 O1 1.956(2) . ?
Zn1 O4 1.973(3) . ?
Zn1 N3 2.012(3) . ?
Zn1 N1 2.029(3) . ?
O1 C17 1.269(4) . ?
O2 C17 1.229(4) . ?
O3 C6 1.397(3) . ?
O3 C7 1.435(4) . ?
O4 C21 1.215(4) . ?
O5 C21 1.175(5) . ?
N1 C3 1.326(4) . ?
N1 C1 1.360(4) . ?
N2 C3 1.335(4) . ?
N2 C2 1.359(4) . ?
N2 C4 1.479(4) . ?
N3 C16 1.321(4) . ?
N3 C15 1.372(4) . ?
N4 C16 1.336(4) 2_646 ?
N4 C14 1.362(4) . ?
N4 C13 1.475(4) . ?
C1 C2 1.349(5) . ?
C1 H1 0.9300 . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C5 1.516(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.395(4) . ?
C5 C11 1.396(4) . ?
C6 C8 1.394(4) . ?
C7 C7 1.338(7) 3_566 ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.396(4) . ?
C8 C13 1.525(4) . ?
C9 C10 1.385(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(5) . ?
C10 C12 1.518(5) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.347(5) 2_646 ?
C14 H14 0.9300 . ?
C15 C14 1.347(5) 2_656 ?
C15 H15 0.9300 . ?
C16 N4 1.336(4) 2_656 ?
C16 H16 0.9300 . ?
C17 C18 1.525(4) . ?
C18 C19 1.388(4) . ?
C18 C20 1.394(4) . ?
C19 C20 1.383(4) 3_567 ?
C19 H19 0.9300 . ?
C20 C19 1.383(4) 3_567 ?
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
O1 Zn1 O4 102.04(11) . . ?
O1 Zn1 N3 120.25(11) . . ?
O4 Zn1 N3 110.95(11) . . ?
O1 Zn1 N1 100.57(11) . . ?
O4 Zn1 N1 118.11(10) . . ?
N3 Zn1 N1 105.29(11) . . ?
C17 O1 Zn1 124.4(2) . . ?
C6 O3 C7 115.2(3) . . ?
C21 O4 Zn1 118.0(2) . . ?
C3 N1 C1 105.4(3) . . ?
C3 N1 Zn1 124.2(2) . . ?
C1 N1 Zn1 129.7(2) . . ?
C3 N2 C2 106.2(3) . . ?
C3 N2 C4 126.7(3) . . ?
C2 N2 C4 127.0(3) . . ?
C16 N3 C15 105.1(3) . . ?
C16 N3 Zn1 127.7(2) . . ?
C15 N3 Zn1 126.1(2) . . ?
C16 N4 C14 107.1(2) 2_646 . ?
C16 N4 C13 127.0(3) 2_646 . ?
C14 N4 C13 125.7(3) . . ?
C2 C1 N1 109.2(3) . . ?
C2 C1 H1 125.4 . . ?
N1 C1 H1 125.4 . . ?
C1 C2 N2 107.4(3) . . ?
C1 C2 H2 126.3 . . ?
N2 C2 H2 126.3 . . ?
N1 C3 N2 111.8(3) . . ?
N1 C3 H3 124.1 . . ?
N2 C3 H3 124.1 . . ?
N2 C4 C5 112.1(2) . . ?
N2 C4 H4A 109.2 . . ?
C5 C4 H4A 109.2 . . ?
N2 C4 H4B 109.2 . . ?
C5 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C6 C5 C11 118.7(3) . . ?
C6 C5 C4 121.8(3) . . ?
C11 C5 C4 119.5(3) . . ?
C5 C6 C8 120.6(2) . . ?
C5 C6 O3 119.2(2) . . ?
C8 C6 O3 120.1(2) . . ?
C7 C7 O3 115.3(4) 3_566 . ?
C7 C7 H7A 108.5 3_566 . ?
O3 C7 H7A 108.5 . . ?
C7 C7 H7B 108.5 3_566 . ?
O3 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C6 C8 C9 118.7(3) . . ?
C6 C8 C13 118.6(2) . . ?
C9 C8 C13 122.6(3) . . ?
C10 C9 C8 121.9(3) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 118.1(3) . . ?
C9 C10 C12 120.4(3) . . ?
C11 C10 C12 121.5(3) . . ?
C10 C11 C5 121.9(3) . . ?
C10 C11 H11 119.1 . . ?
C5 C11 H11 119.1 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N4 C13 C8 111.8(2) . . ?
N4 C13 H13A 109.3 . . ?
C8 C13 H13A 109.3 . . ?
N4 C13 H13B 109.3 . . ?
C8 C13 H13B 109.3 . . ?
H13A C13 H13B 107.9 . . ?
C15 C14 N4 106.5(3) 2_646 . ?
C15 C14 H14 126.7 2_646 . ?
N4 C14 H14 126.7 . . ?
C14 C15 N3 109.7(3) 2_656 . ?
C14 C15 H15 125.1 2_656 . ?
N3 C15 H15 125.1 . . ?
N3 C16 N4 111.6(3) . 2_656 ?
N3 C16 H16 124.2 . . ?
N4 C16 H16 124.2 2_656 . ?
O2 C17 O1 124.8(3) . . ?
O2 C17 C18 119.3(3) . . ?
O1 C17 C18 115.8(3) . . ?
C19 C18 C20 118.9(2) . . ?
C19 C18 C17 121.4(3) . . ?
C20 C18 C17 119.7(3) . . ?
C20 C19 C18 121.0(3) 3_567 . ?
C20 C19 H19 119.5 3_567 . ?
C18 C19 H19 119.5 . . ?
C19 C20 C18 120.2(3) 3_567 . ?
C19 C20 H20 119.9 3_567 . ?
C18 C20 H20 119.9 . . ?
O5 C21 O4 131.8(4) . . ?
O5 C21 H21 114.1 . . ?
O4 C21 H21 114.1 . . ?

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
O4 Zn1 O1 C17 -101.0(3) . . . . ?
N3 Zn1 O1 C17 22.2(3) . . . . ?
N1 Zn1 O1 C17 137.0(3) . . . . ?
O1 Zn1 O4 C21 -159.6(3) . . . . ?
N3 Zn1 O4 C21 71.1(3) . . . . ?
N1 Zn1 O4 C21 -50.5(3) . . . . ?
O1 Zn1 N1 C3 -37.4(3) . . . . ?
O4 Zn1 N1 C3 -147.3(2) . . . . ?
N3 Zn1 N1 C3 88.2(3) . . . . ?
O1 Zn1 N1 C1 154.0(3) . . . . ?
O4 Zn1 N1 C1 44.1(4) . . . . ?
N3 Zn1 N1 C1 -80.4(3) . . . . ?
O1 Zn1 N3 C16 -170.6(2) . . . . ?
O4 Zn1 N3 C16 -51.8(3) . . . . ?
N1 Zn1 N3 C16 77.1(3) . . . . ?
O1 Zn1 N3 C15 23.4(3) . . . . ?
O4 Zn1 N3 C15 142.2(3) . . . . ?
N1 Zn1 N3 C15 -88.9(3) . . . . ?
C3 N1 C1 C2 0.0(5) . . . . ?
Zn1 N1 C1 C2 170.3(3) . . . . ?
N1 C1 C2 N2 -0.3(5) . . . . ?
C3 N2 C2 C1 0.4(5) . . . . ?
C4 N2 C2 C1 -179.6(3) . . . . ?
C1 N1 C3 N2 0.2(4) . . . . ?
Zn1 N1 C3 N2 -170.7(2) . . . . ?
C2 N2 C3 N1 -0.4(4) . . . . ?
C4 N2 C3 N1 179.6(3) . . . . ?
C3 N2 C4 C5 -108.9(3) . . . . ?
C2 N2 C4 C5 71.1(4) . . . . ?
N2 C4 C5 C6 -90.6(3) . . . . ?
N2 C4 C5 C11 89.8(4) . . . . ?
C11 C5 C6 C8 -2.0(4) . . . . ?
C4 C5 C6 C8 178.4(3) . . . . ?
C11 C5 C6 O3 -178.3(3) . . . . ?
C4 C5 C6 O3 2.1(4) . . . . ?
C7 O3 C6 C5 -106.1(4) . . . . ?
C7 O3 C6 C8 77.6(4) . . . . ?
C6 O3 C7 C7 148.7(6) . . . 3_566 ?
C5 C6 C8 C9 3.0(4) . . . . ?
O3 C6 C8 C9 179.3(3) . . . . ?
C5 C6 C8 C13 -173.2(3) . . . . ?
O3 C6 C8 C13 3.1(4) . . . . ?
C6 C8 C9 C10 -1.1(5) . . . . ?
C13 C8 C9 C10 175.0(3) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C8 C9 C10 C12 -179.9(4) . . . . ?
C9 C10 C11 C5 2.9(5) . . . . ?
C12 C10 C11 C5 -179.1(4) . . . . ?
C6 C5 C11 C10 -1.0(5) . . . . ?
C4 C5 C11 C10 178.5(3) . . . . ?
C16 N4 C13 C8 -95.8(4) 2_646 . . . ?
C14 N4 C13 C8 77.7(4) . . . . ?
C6 C8 C13 N4 -177.5(3) . . . . ?
C9 C8 C13 N4 6.4(4) . . . . ?
C16 N4 C14 C15 -0.8(4) 2_646 . . 2_646 ?
C13 N4 C14 C15 -175.4(3) . . . 2_646 ?
C16 N3 C15 C14 -0.8(5) . . . 2_656 ?
Zn1 N3 C15 C14 167.8(3) . . . 2_656 ?
C15 N3 C16 N4 0.2(4) . . . 2_656 ?
Zn1 N3 C16 N4 -168.0(2) . . . 2_656 ?
Zn1 O1 C17 O2 -11.6(5) . . . . ?
Zn1 O1 C17 C18 164.7(2) . . . . ?
O2 C17 C18 C19 -171.1(3) . . . . ?
O1 C17 C18 C19 12.4(4) . . . . ?
O2 C17 C18 C20 11.1(5) . . . . ?
O1 C17 C18 C20 -165.4(3) . . . . ?
C20 C18 C19 C20 0.2(5) . . . 3_567 ?
C17 C18 C19 C20 -177.6(3) . . . 3_567 ?
C19 C18 C20 C19 -0.2(5) . . . 3_567 ?
C17 C18 C20 C19 177.6(3) . . . 3_567 ?
Zn1 O4 C21 O5 -2.5(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.542
_refine_diff_density_rms         0.058
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 982797'
_audit_update_record             
;
2015-09-22 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H48 Cd2 N8 O12'
_chemical_formula_weight         1165.72

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'C222(1) '

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

_cell_length_a                   17.811(8)
_cell_length_b                   19.155(8)
_cell_length_c                   14.683(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5009(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5984
_cell_measurement_theta_min      2.54
_cell_measurement_theta_max      28.11

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2344
_exptl_absorpt_coefficient_mu    0.918
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_T_max  0.8670
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13276
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_sigmaI/netI    0.0599
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4892
_reflns_number_gt                4332
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0776P)²+3.5404P] 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         4892
_refine_ls_number_parameters     322
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1301
_refine_ls_wR_factor_gt          0.1213
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_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 0.25713(2) 0.969633(19) 0.62898(2) 0.03679(14) Uani 1 1 d U . .
C1 C 0.4346(4) 1.0188(3) 0.6200(5) 0.0511(15) Uani 1 1 d . . .
H1 H 0.4231 1.0659 0.6130 0.061 Uiso 1 1 calc R . .
C2 C 0.5052(4) 0.9920(4) 0.6247(6) 0.0546(16) Uani 1 1 d . . .
H2 H 0.5502 1.0167 0.6228 0.065 Uiso 1 1 calc R . .
C3 C 0.4236(3) 0.9077(3) 0.6327(5) 0.0433(12) Uani 1 1 d . . .
H3 H 0.4032 0.8631 0.6362 0.052 Uiso 1 1 calc R . .
C4 C 0.5585(4) 0.8681(4) 0.6326(5) 0.0549(16) Uani 1 1 d . . .
H4A H 0.5539 0.8382 0.6856 0.066 Uiso 1 1 calc R . .
H4B H 0.6067 0.8916 0.6356 0.066 Uiso 1 1 calc R . .
C5 C 0.5544(4) 0.8247(4) 0.5471(5) 0.0507(16) Uani 1 1 d . . .
C6 C 0.5829(4) 0.8492(5) 0.4658(5) 0.064(2) Uani 1 1 d . . .
H6 H 0.6086 0.8914 0.4658 0.077 Uiso 1 1 calc R . .
C7 C 0.5751(5) 0.8135(5) 0.3844(5) 0.070(2) Uani 1 1 d . . .
C8 C 0.6054(8) 0.8435(7) 0.2944(7) 0.118(5) Uani 1 1 d . . .
H8A H 0.5692 0.8752 0.2690 0.177 Uiso 1 1 calc R . .
H8B H 0.6145 0.8062 0.2522 0.177 Uiso 1 1 calc R . .
H8C H 0.6515 0.8680 0.3058 0.177 Uiso 1 1 calc R . .
C9 C 0.5360(5) 0.7490(5) 0.3859(6) 0.071(3) Uani 1 1 d . . .
H9 H 0.5289 0.7244 0.3320 0.085 Uiso 1 1 calc R . .
C10 C 0.5083(4) 0.7222(4) 0.4673(6) 0.056(2) Uani 1 1 d . . .
C11 C 0.5173(4) 0.7584(4) 0.5469(5) 0.0513(17) Uani 1 1 d . . .
C12 C 0.5424(5) 0.6922(4) 0.6804(5) 0.063(2) Uani 1 1 d . . .
H12A H 0.5770 0.7233 0.7113 0.076 Uiso 1 1 calc R . .
H12B H 0.5710 0.6622 0.6401 0.076 Uiso 1 1 calc R . .
C13 C 0.5000 0.6481(6) 0.7500 0.083(4) Uani 1 2 d S . .
H13A H 0.4646 0.6183 0.7183 0.099 Uiso 0.50 1 calc PR . .
H13B H 0.5354 0.6183 0.7817 0.099 Uiso 0.50 1 calc PR . .
C14 C -0.0272(4) 0.8508(5) 0.5350(7) 0.070(2) Uani 1 1 d . . .
H14A H -0.0422 0.8641 0.4739 0.084 Uiso 1 1 calc R . .
H14B H -0.0718 0.8499 0.5729 0.084 Uiso 1 1 calc R . .
C15 C 0.1020(4) 0.9008(4) 0.5670(5) 0.0605(19) Uani 1 1 d . . .
H15 H 0.1287 0.8653 0.5385 0.073 Uiso 1 1 calc R . .
C16 C 0.0752(5) 0.9927(5) 0.6398(8) 0.090(3) Uani 1 1 d . . .
H16 H 0.0798 1.0336 0.6734 0.108 Uiso 1 1 calc R . .
C17 C 0.0102(4) 0.9629(5) 0.6161(8) 0.088(3) Uani 1 1 d . . .
H17 H -0.0376 0.9801 0.6282 0.105 Uiso 1 1 calc R . .
C18 C 0.2524(4) 0.8653(3) 0.7689(4) 0.0388(12) Uani 1 1 d . . .
C19 C 0.2443(3) 0.8140(3) 0.8480(3) 0.0297(10) Uani 1 1 d . . .
C20 C 0.2533(3) 0.7426(2) 0.8338(3) 0.0336(10) Uani 1 1 d . . .
H20 H 0.2666 0.7260 0.7764 0.040 Uiso 1 1 calc R . .
C21 C 0.2420(3) 0.6945(3) 0.9074(3) 0.0318(10) Uani 1 1 d . . .
C22 C 0.2264(4) 0.7209(3) 0.9925(4) 0.0440(15) Uani 1 1 d . . .
H22 H 0.2207 0.6905 1.0414 0.053 Uiso 1 1 calc R . .
C23 C 0.2189(4) 0.7941(3) 1.0068(4) 0.0501(17) Uani 1 1 d . . .
H23 H 0.2078 0.8113 1.0645 0.060 Uiso 1 1 calc R . .
C24 C 0.2282(4) 0.8392(3) 0.9348(4) 0.0438(14) Uani 1 1 d . . .
H24 H 0.2236 0.8870 0.9442 0.053 Uiso 1 1 calc R . .
C25 C 0.2513(4) 1.1170(2) 0.6063(3) 0.0368(11) Uani 1 1 d . . .
N1 N 0.3830(2) 0.9659(3) 0.6270(4) 0.0426(10) Uani 1 1 d . . .
N2 N 0.4968(3) 0.9211(3) 0.6329(4) 0.0443(11) Uani 1 1 d . . .
N3 N 0.0266(3) 0.9031(3) 0.5714(4) 0.0543(14) Uani 1 1 d . . .
N4 N 0.1335(3) 0.9544(3) 0.6076(4) 0.0463(13) Uani 1 1 d . . .
O1 O 0.4886(3) 0.7324(3) 0.6284(4) 0.0604(13) Uani 1 1 d . . .
O2 O 0.2455(4) 0.9299(2) 0.7843(3) 0.0591(12) Uani 1 1 d . . .
O3 O 0.2645(4) 0.8436(2) 0.6908(3) 0.0585(13) Uani 1 1 d . . .
O4 O 0.2644(3) 1.0765(2) 0.5383(3) 0.0493(11) Uani 1 1 d U . .
O5 O 0.2361(4) 1.0927(2) 0.6830(3) 0.0630(15) Uani 1 1 d . . .
O1W O 0.1798(10) 1.0551(6) 0.8618(7) 0.217(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 N4 2.244(5) . ?
Cd1 N1 2.244(4) . ?
Cd1 O2 2.414(4) . ?
Cd1 O4 2.445(4) . ?
Cd1 O5 2.514(5) . ?
Cd1 O3 2.582(5) . ?
Cd1 O4 2.613(4) 4_576 ?
C1 C2 1.360(10) . ?
C1 N1 1.372(8) . ?
C1 H1 0.9300 . ?
C2 N2 1.371(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.329(8) . ?
C3 N1 1.332(8) . ?
C3 H3 0.9300 . ?
C4 N2 1.497(8) . ?
C4 C5 1.509(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.379(10) . ?
C5 C11 1.431(11) . ?
C6 C7 1.384(12) . ?
C6 H6 0.9300 . ?
C7 C9 1.418(13) . ?
C7 C8 1.539(12) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C10 1.392(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.368(10) . ?
C10 C14 1.535(11) 8_566 ?
C11 O1 1.394(9) . ?
C12 O1 1.447(10) . ?
C12 C13 1.526(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C12 1.526(10) 3_656 ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 N3 1.486(10) . ?
C14 C10 1.535(11) 8_466 ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 N4 1.313(9) . ?
C15 N3 1.345(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.337(12) . ?
C16 N4 1.355(9) . ?
C16 H16 0.9300 . ?
C17 N3 1.351(11) . ?
C17 H17 0.9300 . ?
C18 O3 1.238(7) . ?
C18 O2 1.265(7) . ?
C18 C19 1.527(6) . ?
C19 C20 1.394(7) . ?
C19 C24 1.394(7) . ?
C20 C21 1.434(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.376(8) . ?
C21 C25 1.504(7) 7_546 ?
C22 C23 1.425(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.374(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 O5 1.248(7) . ?
C25 O4 1.286(6) . ?
C25 C21 1.504(7) 7_556 ?
O4 Cd1 2.613(4) 4_576 ?

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
N4 Cd1 N1 167.18(19) . . ?
N4 Cd1 O2 90.4(2) . . ?
N1 Cd1 O2 95.1(2) . . ?
N4 Cd1 O4 94.85(19) . . ?
N1 Cd1 O4 88.07(18) . . ?
O2 Cd1 O4 141.56(14) . . ?
N4 Cd1 O5 91.1(2) . . ?
N1 Cd1 O5 100.53(19) . . ?
O2 Cd1 O5 89.13(14) . . ?
O4 Cd1 O5 52.78(14) . . ?
N4 Cd1 O3 88.7(2) . . ?
N1 Cd1 O3 85.67(19) . . ?
O2 Cd1 O3 51.49(14) . . ?
O4 Cd1 O3 166.22(15) . . ?
O5 Cd1 O3 140.61(14) . . ?
N4 Cd1 O4 82.72(18) . 4_576 ?
N1 Cd1 O4 85.83(18) . 4_576 ?
O2 Cd1 O4 141.80(14) . 4_576 ?
O4 Cd1 O4 76.61(14) . 4_576 ?
O5 Cd1 O4 128.35(14) . 4_576 ?
O3 Cd1 O4 90.68(13) . 4_576 ?
C2 C1 N1 109.7(6) . . ?
C2 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
C1 C2 N2 106.1(6) . . ?
C1 C2 H2 127.0 . . ?
N2 C2 H2 127.0 . . ?
N2 C3 N1 111.7(5) . . ?
N2 C3 H3 124.2 . . ?
N1 C3 H3 124.2 . . ?
N2 C4 C5 109.9(5) . . ?
N2 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
N2 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C11 118.0(7) . . ?
C6 C5 C4 121.0(7) . . ?
C11 C5 C4 120.9(6) . . ?
C5 C6 C7 122.9(8) . . ?
C5 C6 H6 118.6 . . ?
C7 C6 H6 118.6 . . ?
C6 C7 C9 117.8(7) . . ?
C6 C7 C8 121.5(9) . . ?
C9 C7 C8 120.7(9) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C7 120.6(8) . . ?
C10 C9 H9 119.7 . . ?
C7 C9 H9 119.7 . . ?
C11 C10 C9 120.3(8) . . ?
C11 C10 C14 121.9(7) . 8_566 ?
C9 C10 C14 117.6(7) . 8_566 ?
C10 C11 O1 120.6(7) . . ?
C10 C11 C5 120.4(7) . . ?
O1 C11 C5 119.0(7) . . ?
O1 C12 C13 108.7(6) . . ?
O1 C12 H12A 110.0 . . ?
C13 C12 H12A 110.0 . . ?
O1 C12 H12B 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C12 C13 C12 112.8(10) 3_656 . ?
C12 C13 H13A 109.0 3_656 . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 3_656 . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N3 C14 C10 111.0(6) . 8_466 ?
N3 C14 H14A 109.4 . . ?
C10 C14 H14A 109.4 8_466 . ?
N3 C14 H14B 109.4 . . ?
C10 C14 H14B 109.4 8_466 . ?
H14A C14 H14B 108.0 . . ?
N4 C15 N3 112.3(6) . . ?
N4 C15 H15 123.9 . . ?
N3 C15 H15 123.9 . . ?
C17 C16 N4 110.0(7) . . ?
C17 C16 H16 125.0 . . ?
N4 C16 H16 125.0 . . ?
C16 C17 N3 107.5(6) . . ?
C16 C17 H17 126.2 . . ?
N3 C17 H17 126.2 . . ?
O3 C18 O2 120.7(5) . . ?
O3 C18 C19 120.4(5) . . ?
O2 C18 C19 118.9(5) . . ?
C20 C19 C24 120.0(4) . . ?
C20 C19 C18 120.4(4) . . ?
C24 C19 C18 119.5(5) . . ?
C19 C20 C21 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 C25 120.0(5) . 7_546 ?
C20 C21 C25 121.5(4) . 7_546 ?
C21 C22 C23 120.9(5) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 120.7(5) . . ?
C23 C24 H24 119.7 . . ?
C19 C24 H24 119.7 . . ?
O5 C25 O4 121.0(5) . . ?
O5 C25 C21 120.4(4) . 7_556 ?
O4 C25 C21 118.5(5) . 7_556 ?
C3 N1 C1 105.1(5) . . ?
C3 N1 Cd1 124.6(4) . . ?
C1 N1 Cd1 130.3(4) . . ?
C3 N2 C2 107.5(6) . . ?
C3 N2 C4 126.1(6) . . ?
C2 N2 C4 126.2(6) . . ?
C15 N3 C17 105.4(6) . . ?
C15 N3 C14 127.2(6) . . ?
C17 N3 C14 127.4(6) . . ?
C15 N4 C16 104.7(6) . . ?
C15 N4 Cd1 125.8(5) . . ?
C16 N4 Cd1 129.2(5) . . ?
C11 O1 C12 113.6(5) . . ?
C18 O2 Cd1 97.5(3) . . ?
C18 O3 Cd1 90.2(3) . . ?
C25 O4 Cd1 94.2(3) . . ?
C25 O4 Cd1 157.6(4) . 4_576 ?
Cd1 O4 Cd1 103.08(14) . 4_576 ?
C25 O5 Cd1 91.9(3) . . ?

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
N1 C1 C2 N2 1.2(10) . . . . ?
N2 C4 C5 C6 80.6(7) . . . . ?
N2 C4 C5 C11 -96.3(7) . . . . ?
C11 C5 C6 C7 2.2(10) . . . . ?
C4 C5 C6 C7 -174.8(7) . . . . ?
C5 C6 C7 C9 -0.2(11) . . . . ?
C5 C6 C7 C8 177.9(8) . . . . ?
C6 C7 C9 C10 -1.4(11) . . . . ?
C8 C7 C9 C10 -179.6(8) . . . . ?
C7 C9 C10 C11 1.0(12) . . . . ?
C7 C9 C10 C14 -174.7(7) . . . 8_566 ?
C9 C10 C11 O1 179.0(6) . . . . ?
C14 C10 C11 O1 -5.5(11) 8_566 . . . ?
C9 C10 C11 C5 1.0(11) . . . . ?
C14 C10 C11 C5 176.5(6) 8_566 . . . ?
C6 C5 C11 C10 -2.6(10) . . . . ?
C4 C5 C11 C10 174.4(6) . . . . ?
C6 C5 C11 O1 179.4(6) . . . . ?
C4 C5 C11 O1 -3.6(9) . . . . ?
O1 C12 C13 C12 -63.3(4) . . . 3_656 ?
N4 C16 C17 N3 2.6(14) . . . . ?
O3 C18 C19 C20 2.5(9) . . . . ?
O2 C18 C19 C20 -178.6(6) . . . . ?
O3 C18 C19 C24 -177.8(6) . . . . ?
O2 C18 C19 C24 1.2(9) . . . . ?
C24 C19 C20 C21 3.3(9) . . . . ?
C18 C19 C20 C21 -176.9(5) . . . . ?
C19 C20 C21 C22 -3.6(9) . . . . ?
C19 C20 C21 C25 178.0(5) . . . 7_546 ?
C20 C21 C22 C23 2.3(10) . . . . ?
C25 C21 C22 C23 -179.3(6) 7_546 . . . ?
C21 C22 C23 C24 -0.8(11) . . . . ?
C22 C23 C24 C19 0.4(11) . . . . ?
C20 C19 C24 C23 -1.7(9) . . . . ?
C18 C19 C24 C23 178.5(6) . . . . ?
N2 C3 N1 C1 2.1(7) . . . . ?
N2 C3 N1 Cd1 -177.9(4) . . . . ?
C2 C1 N1 C3 -2.0(8) . . . . ?
C2 C1 N1 Cd1 178.0(5) . . . . ?
N4 Cd1 N1 C3 -48.5(11) . . . . ?
O2 Cd1 N1 C3 66.4(5) . . . . ?
O4 Cd1 N1 C3 -152.0(5) . . . . ?
O5 Cd1 N1 C3 156.5(5) . . . . ?
O3 Cd1 N1 C3 15.7(5) . . . . ?
O4 Cd1 N1 C3 -75.3(5) 4_576 . . . ?
N4 Cd1 N1 C1 131.5(8) . . . . ?
O2 Cd1 N1 C1 -113.6(6) . . . . ?
O4 Cd1 N1 C1 28.0(6) . . . . ?
O5 Cd1 N1 C1 -23.5(6) . . . . ?
O3 Cd1 N1 C1 -164.3(6) . . . . ?
O4 Cd1 N1 C1 104.7(6) 4_576 . . . ?
N1 C3 N2 C2 -1.4(9) . . . . ?
N1 C3 N2 C4 -175.8(6) . . . . ?
C1 C2 N2 C3 0.1(10) . . . . ?
C1 C2 N2 C4 174.5(6) . . . . ?
C5 C4 N2 C3 61.9(9) . . . . ?
C5 C4 N2 C2 -111.4(8) . . . . ?
N4 C15 N3 C17 1.3(10) . . . . ?
N4 C15 N3 C14 -178.5(7) . . . . ?
C16 C17 N3 C15 -2.3(12) . . . . ?
C16 C17 N3 C14 177.5(9) . . . . ?
C10 C14 N3 C15 27.9(12) 8_466 . . . ?
C10 C14 N3 C17 -151.8(9) 8_466 . . . ?
N3 C15 N4 C16 0.2(10) . . . . ?
N3 C15 N4 Cd1 174.5(5) . . . . ?
C17 C16 N4 C15 -1.7(12) . . . . ?
C17 C16 N4 Cd1 -175.7(7) . . . . ?
N1 Cd1 N4 C15 15.3(12) . . . . ?
O2 Cd1 N4 C15 -100.1(6) . . . . ?
O4 Cd1 N4 C15 118.1(6) . . . . ?
O5 Cd1 N4 C15 170.8(6) . . . . ?
O3 Cd1 N4 C15 -48.6(6) . . . . ?
O4 Cd1 N4 C15 42.2(6) 4_576 . . . ?
N1 Cd1 N4 C16 -171.8(9) . . . . ?
O2 Cd1 N4 C16 72.8(8) . . . . ?
O4 Cd1 N4 C16 -69.1(8) . . . . ?
O5 Cd1 N4 C16 -16.4(8) . . . . ?
O3 Cd1 N4 C16 124.2(8) . . . . ?
O4 Cd1 N4 C16 -144.9(8) 4_576 . . . ?
C10 C11 O1 C12 94.0(8) . . . . ?
C5 C11 O1 C12 -88.0(8) . . . . ?
C13 C12 O1 C11 -162.2(7) . . . . ?
O3 C18 O2 Cd1 2.6(8) . . . . ?
C19 C18 O2 Cd1 -176.4(4) . . . . ?
N4 Cd1 O2 C18 86.7(5) . . . . ?
N1 Cd1 O2 C18 -81.7(5) . . . . ?
O4 Cd1 O2 C18 -175.0(4) . . . . ?
O5 Cd1 O2 C18 177.8(5) . . . . ?
O3 Cd1 O2 C18 -1.4(4) . . . . ?
O4 Cd1 O2 C18 8.0(6) 4_576 . . . ?
O2 C18 O3 Cd1 -2.4(7) . . . . ?
C19 C18 O3 Cd1 176.6(5) . . . . ?
N4 Cd1 O3 C18 -90.2(4) . . . . ?
N1 Cd1 O3 C18 101.4(4) . . . . ?
O2 Cd1 O3 C18 1.4(4) . . . . ?
O4 Cd1 O3 C18 164.6(7) . . . . ?
O5 Cd1 O3 C18 0.0(5) . . . . ?
O4 Cd1 O3 C18 -172.9(4) 4_576 . . . ?
O5 C25 O4 Cd1 -4.6(7) . . . . ?
C21 C25 O4 Cd1 172.8(5) 7_556 . . . ?
O5 C25 O4 Cd1 136.0(9) . . . 4_576 ?
C21 C25 O4 Cd1 -46.6(14) 7_556 . . 4_576 ?
N4 Cd1 O4 C25 90.2(4) . . . . ?
N1 Cd1 O4 C25 -102.3(4) . . . . ?
O2 Cd1 O4 C25 -6.6(5) . . . . ?
O5 Cd1 O4 C25 2.4(4) . . . . ?
O3 Cd1 O4 C25 -165.3(7) . . . . ?
O4 Cd1 O4 C25 171.5(3) 4_576 . . . ?
N4 Cd1 O4 Cd1 -75.5(2) . . . 4_576 ?
N1 Cd1 O4 Cd1 92.0(2) . . . 4_576 ?
O2 Cd1 O4 Cd1 -172.3(3) . . . 4_576 ?
O5 Cd1 O4 Cd1 -163.2(3) . . . 4_576 ?
O3 Cd1 O4 Cd1 29.0(9) . . . 4_576 ?
O4 Cd1 O4 Cd1 5.8(2) 4_576 . . 4_576 ?
O4 C25 O5 Cd1 4.4(7) . . . . ?
C21 C25 O5 Cd1 -172.8(5) 7_556 . . . ?
N4 Cd1 O5 C25 -97.8(4) . . . . ?
N1 Cd1 O5 C25 76.9(4) . . . . ?
O2 Cd1 O5 C25 171.9(5) . . . . ?
O4 Cd1 O5 C25 -2.5(4) . . . . ?
O3 Cd1 O5 C25 172.9(4) . . . . ?
O4 Cd1 O5 C25 -16.2(5) 4_576 . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.483
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.135
####################################################################### 
# 
# 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 982798'
_audit_update_record             
;
2015-09-22 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H52 Co2 N8 O12'
_chemical_formula_weight         1206.97

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'
Co Co 0.3494 0.9721 '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                   14.4417(3)
_cell_length_b                   23.1157(8)
_cell_length_c                   25.9453(10)
_cell_angle_alpha                114.309(4)
_cell_angle_beta                 100.856(3)
_cell_angle_gamma                97.740(2)
_cell_volume                     7531.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    31413
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      27.12

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2496
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8659
_exptl_absorpt_correction_T_max  0.9523
_exptl_absorpt_process_details   SADABS


_exptl_special_details           
;
 ?
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.500 0.000 0.000 260.3 18.0
2 0.500 0.000 0.500 260.2 18.2
3 0.775 0.112 0.207 14.7 -0.2
4 0.225 0.112 0.293 14.7 -0.2
5 0.000 0.500 0.000 260.3 18.0
6 1.000 0.500 0.500 260.2 18.2
7 0.275 0.388 0.707 14.7 -0.1
8 0.725 0.388 0.793 14.7 -0.1
9 0.275 0.612 0.207 14.7 -0.2
10 0.725 0.612 0.293 14.7 -0.2
11 0.775 0.888 0.707 14.7 -0.1
12 0.225 0.888 0.793 14.7 -0.1
_platon_squeeze_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  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            63713
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_sigmaI/netI    0.1081
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         25.01
_reflns_number_total             26539
_reflns_number_gt                16664
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0147P)²+25.0001P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         26539
_refine_ls_number_parameters     1599
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1136
_refine_ls_R_factor_gt           0.0845
_refine_ls_wR_factor_ref         0.1856
_refine_ls_wR_factor_gt          0.1746
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0475(3) 1.2161(3) 0.8206(2) 0.0302(12) Uani 1 1 d . . .
C2 C 0.0020(4) 1.2697(3) 0.8526(3) 0.0338(13) Uani 1 1 d . . .
C3 C -0.0107(4) 1.2804(3) 0.9066(3) 0.0379(14) Uani 1 1 d . . .
H3 H 0.0099 1.2543 0.9236 0.045 Uiso 1 1 calc R . .
C4 C -0.0534(4) 1.3293(3) 0.9360(3) 0.0400(14) Uani 1 1 d . . .
H4 H -0.0620 1.3360 0.9725 0.048 Uiso 1 1 calc R . .
C5 C -0.0832(4) 1.3681(3) 0.9112(3) 0.0422(15) Uani 1 1 d . . .
C6 C -0.0700(5) 1.3587(3) 0.8571(3) 0.0524(17) Uani 1 1 d . . .
H6 H -0.0890 1.3857 0.8408 0.063 Uiso 1 1 calc R . .
C7 C -0.0284(4) 1.3088(3) 0.8273(3) 0.0452(16) Uani 1 1 d . . .
H7 H -0.0209 1.3015 0.7905 0.054 Uiso 1 1 calc R . .
C8 C -0.1645(4) 1.4520(3) 0.9173(3) 0.0417(15) Uani 1 1 d . . .
C9 C -0.2506(4) 1.4239(3) 0.8729(3) 0.0395(14) Uani 1 1 d . . .
H9 H -0.2824 1.3808 0.8605 0.047 Uiso 1 1 calc R . .
C10 C -0.2887(4) 1.4605(3) 0.8472(2) 0.0330(13) Uani 1 1 d . . .
H10 H -0.3460 1.4416 0.8170 0.040 Uiso 1 1 calc R . .
C11 C -0.2423(3) 1.5250(3) 0.8661(2) 0.0309(12) Uani 1 1 d . . .
C12 C -0.1584(4) 1.5523(3) 0.9122(3) 0.0449(15) Uani 1 1 d . . .
H12 H -0.1279 1.5960 0.9262 0.054 Uiso 1 1 calc R . .
C13 C -0.1192(4) 1.5161(3) 0.9378(3) 0.0494(16) Uani 1 1 d . . .
H13 H -0.0627 1.5351 0.9685 0.059 Uiso 1 1 calc R . .
C14 C -0.2808(4) 1.5641(3) 0.8363(3) 0.0341(13) Uani 1 1 d . . .
C15 C 0.4749(4) 0.3059(3) 0.6898(3) 0.0333(13) Uani 1 1 d . . .
C16 C 0.5405(3) 0.2772(3) 0.6538(2) 0.0311(12) Uani 1 1 d . . .
C17 C 0.6414(4) 0.3047(3) 0.6778(3) 0.0408(14) Uani 1 1 d . . .
H17 H 0.6653 0.3398 0.7150 0.049 Uiso 1 1 calc R . .
C18 C 0.7047(3) 0.2784(3) 0.6447(3) 0.0464(16) Uani 1 1 d . . .
H18 H 0.7711 0.2968 0.6598 0.056 Uiso 1 1 calc R . .
C19 C 0.6699(4) 0.2260(3) 0.5904(3) 0.0413(14) Uani 1 1 d . . .
C20 C 0.5698(3) 0.1988(3) 0.5665(3) 0.0391(14) Uani 1 1 d . . .
H20 H 0.5458 0.1634 0.5294 0.047 Uiso 1 1 calc R . .
C21 C 0.5079(3) 0.2253(3) 0.5986(2) 0.0343(13) Uani 1 1 d . . .
H21 H 0.4414 0.2075 0.5826 0.041 Uiso 1 1 calc R . .
C22 C 0.8276(4) 0.2202(3) 0.5774(3) 0.0423(15) Uani 1 1 d . . .
C23 C 0.8753(4) 0.2512(3) 0.5529(3) 0.0523(18) Uani 1 1 d . . .
H23 H 0.8418 0.2573 0.5219 0.063 Uiso 1 1 calc R . .
C24 C 0.9760(4) 0.2743(3) 0.5747(3) 0.0453(15) Uani 1 1 d . . .
H24 H 1.0101 0.2953 0.5577 0.054 Uiso 1 1 calc R . .
C25 C 1.0250(3) 0.2661(3) 0.6210(2) 0.0310(12) Uani 1 1 d . . .
C26 C 0.9750(3) 0.2340(3) 0.6459(2) 0.0343(13) Uani 1 1 d . . .
H26 H 1.0080 0.2285 0.6774 0.041 Uiso 1 1 calc R . .
C27 C 0.8740(4) 0.2097(3) 0.6232(3) 0.0395(14) Uani 1 1 d . . .
H27 H 0.8392 0.1871 0.6387 0.047 Uiso 1 1 calc R . .
C28 C 1.1339(4) 0.2923(3) 0.6455(2) 0.0313(12) Uani 1 1 d . . .
C29 C 0.2658(4) 1.0896(3) 0.8560(2) 0.0376(13) Uani 1 1 d . A .
C30 C 0.3054(4) 1.0427(3) 0.8750(3) 0.0454(15) Uani 1 1 d . . .
C31 C 0.392(3) 1.0554(9) 0.9135(15) 0.045(5) Uani 0.642(14) 1 d P A 1
H31 H 0.4323 1.0969 0.9294 0.055 Uiso 0.642(14) 1 calc PR A 1
C32 C 0.4228(13) 1.0111(9) 0.9303(7) 0.045(4) Uani 0.642(14) 1 d P A 1
H32 H 0.4834 1.0221 0.9564 0.055 Uiso 0.642(14) 1 calc PR A 1
C33 C 0.3639(13) 0.9505(7) 0.9083(6) 0.045(3) Uani 0.642(14) 1 d P A 1
C34 C 0.2709(11) 0.9303(6) 0.8681(5) 0.045(3) Uani 0.642(14) 1 d P A 1
H34 H 0.2327 0.8882 0.8531 0.055 Uiso 0.642(14) 1 calc PR A 1
C35 C 0.2397(15) 0.9761(19) 0.8525(15) 0.045(5) Uani 0.642(14) 1 d P A 1
H35 H 0.1779 0.9659 0.8279 0.054 Uiso 0.642(14) 1 calc PR A 1
C36 C 0.4242(10) 0.8524(6) 0.8884(5) 0.045(3) Uani 0.642(14) 1 d P A 1
C37 C 0.4283(10) 0.8414(6) 0.8324(5) 0.045(3) Uani 0.642(14) 1 d P A 1
H37 H 0.4108 0.8701 0.8177 0.055 Uiso 0.642(14) 1 calc PR A 1
C38 C 0.4580(12) 0.7888(13) 0.7994(11) 0.045(5) Uani 0.642(14) 1 d P A 1
H38 H 0.4528 0.7788 0.7602 0.054 Uiso 0.642(14) 1 calc PR A 1
C39 C 0.4955(4) 0.7495(3) 0.8209(3) 0.0454(15) Uani 1 1 d . . .
C40 C 0.494(5) 0.768(4) 0.879(4) 0.045(11) Uani 0.642(14) 1 d P A 1
H40 H 0.5265 0.7465 0.8974 0.054 Uiso 0.642(14) 1 calc PR A 1
C41 C 0.4540(14) 0.8131(10) 0.9130(10) 0.045(4) Uani 0.642(14) 1 d P A 1
H41 H 0.4468 0.8173 0.9491 0.054 Uiso 0.642(14) 1 calc PR A 1
C42 C 0.5238(4) 0.6892(3) 0.7829(3) 0.0453(15) Uani 1 1 d . A .
C43 C -0.0541(4) 1.0537(3) 0.6886(2) 0.0347(13) Uani 1 1 d . . .
H43 H -0.0694 1.0926 0.6918 0.042 Uiso 1 1 calc R . .
C44 C -0.0641(4) 0.9494(3) 0.6589(3) 0.0434(15) Uani 1 1 d . . .
H44 H -0.0851 0.9041 0.6385 0.052 Uiso 1 1 calc R . .
C45 C 0.0181(4) 0.9851(3) 0.7034(3) 0.0380(14) Uani 1 1 d . . .
H45 H 0.0631 0.9676 0.7194 0.046 Uiso 1 1 calc R . .
C46 C -0.2004(4) 0.9799(3) 0.6053(2) 0.0345(13) Uani 1 1 d . . .
H46A H -0.2351 1.0138 0.6200 0.041 Uiso 1 1 calc R . .
H46B H -0.2413 0.9387 0.5975 0.041 Uiso 1 1 calc R . .
C47 C -0.1812(3) 0.9756(3) 0.5492(2) 0.0316(12) Uani 1 1 d . . .
C48 C -0.1304(4) 1.0293(3) 0.5457(3) 0.0358(13) Uani 1 1 d . . .
H48 H -0.1071 1.0687 0.5798 0.043 Uiso 1 1 calc R . .
C49 C -0.1134(4) 1.0268(3) 0.4952(2) 0.0348(13) Uani 1 1 d . . .
C50 C -0.1514(4) 0.9680(3) 0.4438(3) 0.0452(15) Uani 1 1 d . . .
H50 H -0.1417 0.9652 0.4085 0.054 Uiso 1 1 calc R . .
C51 C -0.2038(4) 0.9135(3) 0.4451(3) 0.0440(15) Uani 1 1 d . . .
C52 C -0.2173(3) 0.9174(3) 0.4970(2) 0.0299(12) Uani 1 1 d . . .
C53 C -0.0563(4) 1.0856(3) 0.4931(3) 0.0505(17) Uani 1 1 d . . .
H53A H -0.0997 1.1029 0.4737 0.076 Uiso 1 1 calc R . .
H53B H -0.0089 1.0725 0.4720 0.076 Uiso 1 1 calc R . .
H53C H -0.0241 1.1185 0.5324 0.076 Uiso 1 1 calc R . .
C54 C -0.2121(4) 0.8195(3) 0.5058(3) 0.0378(14) Uani 1 1 d . . .
H54A H -0.1689 0.8409 0.5452 0.045 Uiso 1 1 calc R . .
H54B H -0.1729 0.8091 0.4782 0.045 Uiso 1 1 calc R . .
C55 C -0.2768(3) 0.7583(2) 0.4969(2) 0.0316(12) Uani 1 1 d . . .
H55A H -0.3162 0.7352 0.4565 0.038 Uiso 1 1 calc R . .
H55B H -0.3200 0.7691 0.5222 0.038 Uiso 1 1 calc R . .
C56 C -0.2180(3) 0.7154(2) 0.5108(2) 0.0315(12) Uani 1 1 d . . .
H56A H -0.1700 0.7082 0.4886 0.038 Uiso 1 1 calc R . .
H56B H -0.1842 0.7363 0.5523 0.038 Uiso 1 1 calc R . .
C57 C -0.2358(3) 0.6083(2) 0.5041(2) 0.0277(12) Uani 1 1 d . . .
C58 C -0.2149(4) 0.6083(3) 0.5580(2) 0.0355(13) Uani 1 1 d . . .
C59 C -0.1698(4) 0.5609(3) 0.5644(3) 0.0418(14) Uani 1 1 d . . .
H59 H -0.1537 0.5616 0.6012 0.050 Uiso 1 1 calc R . .
C60 C -0.1483(4) 0.5131(3) 0.5182(3) 0.0455(15) Uani 1 1 d . . .
C61 C -0.1730(4) 0.5124(3) 0.4634(3) 0.0415(15) Uani 1 1 d . . .
H61 H -0.1601 0.4800 0.4315 0.050 Uiso 1 1 calc R . .
C62 C -0.2168(4) 0.5593(3) 0.4554(2) 0.0348(13) Uani 1 1 d . . .
C63 C -0.1012(5) 0.4617(3) 0.5263(3) 0.066(2) Uani 1 1 d . . .
H63A H -0.0852 0.4713 0.5671 0.099 Uiso 1 1 calc R . .
H63B H -0.0431 0.4615 0.5134 0.099 Uiso 1 1 calc R . .
H63C H -0.1454 0.4195 0.5036 0.099 Uiso 1 1 calc R . .
C64 C -0.2375(4) 0.5585(3) 0.3962(2) 0.0389(14) Uani 1 1 d . . .
H64A H -0.2079 0.6012 0.4008 0.047 Uiso 1 1 calc R . .
H64B H -0.2073 0.5270 0.3714 0.047 Uiso 1 1 calc R . .
C65 C -0.2397(4) 0.6608(3) 0.6088(2) 0.0380(13) Uani 1 1 d . . .
H65A H -0.1922 0.7015 0.6228 0.046 Uiso 1 1 calc R . .
H65B H -0.3026 0.6671 0.5944 0.046 Uiso 1 1 calc R . .
C66 C -0.3227(4) 0.6221(3) 0.6692(2) 0.0355(13) Uani 1 1 d . . .
H66 H -0.3855 0.6144 0.6468 0.043 Uiso 1 1 calc R . .
C67 C -0.1655(4) 0.6502(3) 0.6996(2) 0.0405(14) Uani 1 1 d . . .
H67 H -0.1005 0.6652 0.7030 0.049 Uiso 1 1 calc R . .
C68 C -0.1998(4) 0.6285(3) 0.7350(3) 0.0419(15) Uani 1 1 d . . .
H68 H -0.1626 0.6256 0.7669 0.050 Uiso 1 1 calc R . .
C69 C -0.4015(4) 0.4821(3) 0.3345(2) 0.0327(12) Uani 1 1 d . . .
H69 H -0.3836 0.4437 0.3308 0.039 Uiso 1 1 calc R . .
C70 C -0.3953(4) 0.5851(3) 0.3615(2) 0.0375(13) Uani 1 1 d . . .
H70 H -0.3730 0.6303 0.3790 0.045 Uiso 1 1 calc R . .
C71 C -0.4847(4) 0.5506(3) 0.3268(3) 0.0425(15) Uani 1 1 d . . .
H71 H -0.5355 0.5679 0.3166 0.051 Uiso 1 1 calc R . .
C72 C -0.2408(6) 0.8477(3) 0.3902(3) 0.074(2) Uani 1 1 d . . .
H72A H -0.1942 0.8212 0.3906 0.089 Uiso 1 1 calc R . .
H72B H -0.3014 0.8251 0.3915 0.089 Uiso 1 1 calc R . .
C73 C -0.3307(5) 0.8684(5) 0.3101(4) 0.103(4) Uani 1 1 d . . .
H73 H -0.3866 0.8742 0.3225 0.123 Uiso 1 1 calc R . .
C74 C -0.1940(5) 0.8489(3) 0.3036(3) 0.0477(16) Uani 1 1 d . . .
H74 H -0.1350 0.8382 0.3120 0.057 Uiso 1 1 calc R . .
C75 C -0.3130(4) 0.8735(4) 0.2625(3) 0.076(3) Uani 1 1 d . . .
H75 H -0.3536 0.8839 0.2369 0.091 Uiso 1 1 calc R . .
C76 C 0.4111(4) 0.3043(3) 0.8228(2) 0.0377(14) Uani 1 1 d . . .
H76 H 0.4723 0.3084 0.8163 0.045 Uiso 1 1 calc R . .
C77 C 0.2616(4) 0.3031(3) 0.8174(3) 0.0442(16) Uani 1 1 d . . .
H77 H 0.1981 0.3059 0.8057 0.053 Uiso 1 1 calc R . .
C78 C 0.2950(4) 0.2912(3) 0.8621(3) 0.0463(16) Uani 1 1 d . . .
H78 H 0.2606 0.2843 0.8867 0.056 Uiso 1 1 calc R . .
C80 C 0.4609(4) 0.2841(3) 0.9096(3) 0.0407(14) Uani 1 1 d . . .
H80A H 0.5127 0.2677 0.8936 0.049 Uiso 1 1 calc R . .
H80B H 0.4285 0.2523 0.9198 0.049 Uiso 1 1 calc R . .
C81 C 0.5042(3) 0.3488(3) 0.9651(2) 0.0332(13) Uani 1 1 d . . .
C82 C 0.5583(4) 0.4021(3) 0.9616(2) 0.0342(13) Uani 1 1 d . . .
H82 H 0.5655 0.3977 0.9254 0.041 Uiso 1 1 calc R . .
C83 C 0.6009(4) 0.4610(3) 1.0115(3) 0.0358(13) Uani 1 1 d . . .
C84 C 0.5905(4) 0.4663(3) 1.0648(3) 0.0401(14) Uani 1 1 d . . .
H84 H 0.6188 0.5055 1.0984 0.048 Uiso 1 1 calc R . .
C85 C 0.5388(4) 0.4146(3) 1.0698(2) 0.0365(13) Uani 1 1 d . . .
C86 C 0.4947(3) 0.3557(3) 1.0188(2) 0.0293(12) Uani 1 1 d . . .
C87 C 0.6584(4) 0.5194(3) 1.0079(3) 0.0476(16) Uani 1 1 d . . .
H87A H 0.6863 0.5040 0.9754 0.071 Uiso 1 1 calc R . .
H87B H 0.7091 0.5448 1.0436 0.071 Uiso 1 1 calc R . .
H87C H 0.6157 0.5461 1.0025 0.071 Uiso 1 1 calc R . .
C88 C 0.5276(4) 0.4191(3) 1.1292(3) 0.0485(16) Uani 1 1 d . . .
H88A H 0.4631 0.4245 1.1322 0.058 Uiso 1 1 calc R . .
H88B H 0.5344 0.3787 1.1307 0.058 Uiso 1 1 calc R . .
C89 C 0.5878(4) 0.5329(3) 1.2043(2) 0.0369(13) Uani 1 1 d . . .
H89 H 0.5303 0.5451 1.1958 0.044 Uiso 1 1 calc R . .
C90 C 0.6914(5) 0.4746(3) 1.2028(3) 0.0562(18) Uani 1 1 d . . .
H90 H 0.7205 0.4394 1.1935 0.067 Uiso 1 1 calc R . .
C91 C 0.7332(4) 0.5363(3) 1.2428(3) 0.0482(16) Uani 1 1 d . . .
H91 H 0.7968 0.5514 1.2663 0.058 Uiso 1 1 calc R . .
C92 C 0.3415(3) 0.3040(3) 1.0184(3) 0.0352(13) Uani 1 1 d . . .
H92A H 0.3120 0.3034 0.9813 0.042 Uiso 1 1 calc R . .
H92B H 0.3357 0.3435 1.0499 0.042 Uiso 1 1 calc R . .
C93 C 0.2910(3) 0.2458(3) 1.0217(3) 0.0361(13) Uani 1 1 d . . .
H93A H 0.3143 0.2497 1.0609 0.043 Uiso 1 1 calc R . .
H93B H 0.3053 0.2068 0.9941 0.043 Uiso 1 1 calc R . .
C94 C 0.1824(3) 0.2394(3) 1.0076(2) 0.0325(13) Uani 1 1 d . . .
H94A H 0.1679 0.2802 1.0315 0.039 Uiso 1 1 calc R . .
H94B H 0.1568 0.2287 0.9666 0.039 Uiso 1 1 calc R . .
C95 C 0.0377(3) 0.1761(3) 1.0090(2) 0.0304(12) Uani 1 1 d . . .
C96 C -0.0193(3) 0.1272(3) 0.9554(2) 0.0343(13) Uani 1 1 d . . .
C97 C -0.1189(4) 0.1119(3) 0.9475(3) 0.0473(16) Uani 1 1 d . . .
H97 H -0.1581 0.0794 0.9116 0.057 Uiso 1 1 calc R . .
C98 C -0.1615(4) 0.1437(4) 0.9916(3) 0.0559(18) Uani 1 1 d . . .
C99 C -0.1020(4) 0.1933(3) 1.0448(3) 0.0497(16) Uani 1 1 d . . .
H99 H -0.1300 0.2163 1.0741 0.060 Uiso 1 1 calc R . .
C100 C -0.0023(4) 0.2091(3) 1.0548(2) 0.0373(13) Uani 1 1 d . . .
C101 C -0.2724(4) 0.1253(4) 0.9814(4) 0.089(3) Uani 1 1 d . . .
H10A H -0.2877 0.1425 1.0185 0.133 Uiso 1 1 calc R . .
H10B H -0.2951 0.0786 0.9620 0.133 Uiso 1 1 calc R . .
H10C H -0.3034 0.1433 0.9573 0.133 Uiso 1 1 calc R . .
C102 C 0.0302(4) 0.0934(3) 0.9093(2) 0.0397(14) Uani 1 1 d . . .
H10D H 0.0669 0.1258 0.9014 0.048 Uiso 1 1 calc R . .
H10E H 0.0758 0.0732 0.9244 0.048 Uiso 1 1 calc R . .
C103 C 0.0600(4) 0.2605(3) 1.1136(2) 0.0386(14) Uani 1 1 d . . .
H10F H 0.1050 0.2909 1.1078 0.046 Uiso 1 1 calc R . .
H10G H 0.0191 0.2846 1.1356 0.046 Uiso 1 1 calc R . .
C104 C 0.2149(4) 0.2408(3) 1.1624(2) 0.0372(13) Uani 1 1 d . . .
H104 H 0.2593 0.2608 1.1495 0.045 Uiso 1 1 calc R . .
C105 C 0.0804(3) 0.2028(3) 1.1766(2) 0.0345(13) Uani 1 1 d . . .
H105 H 0.0149 0.1917 1.1744 0.041 Uiso 1 1 calc R . .
C106 C 0.2342(4) 0.2136(3) 1.1979(2) 0.0373(14) Uani 1 1 d . . .
H106 H 0.2960 0.2109 1.2135 0.045 Uiso 1 1 calc R . .
C107 C -0.1068(4) 0.0524(3) 0.8161(2) 0.0400(14) Uani 1 1 d . . .
H107 H -0.1188 0.0922 0.8196 0.048 Uiso 1 1 calc R . .
C108 C -0.0441(4) -0.0213(3) 0.8318(2) 0.0363(13) Uani 1 1 d . . .
H108 H -0.0041 -0.0407 0.8488 0.044 Uiso 1 1 calc R . .
C109 C -0.1540(4) -0.0072(3) 0.7731(2) 0.0387(14) Uani 1 1 d . . .
H109 H -0.2056 -0.0156 0.7416 0.046 Uiso 1 1 calc R . .
C110 C -0.0099(3) 0.1788(3) 1.2976(3) 0.0345(13) Uani 1 1 d . . .
C111 C -0.0769(4) 0.2069(3) 1.3330(3) 0.0367(13) Uani 1 1 d . . .
C112 C -0.1772(4) 0.1836(3) 1.3076(3) 0.0555(18) Uani 1 1 d . . .
H112 H -0.2011 0.1516 1.2688 0.067 Uiso 1 1 calc R . .
C113 C -0.2404(4) 0.2084(4) 1.3401(3) 0.076(3) Uani 1 1 d . . .
H113 H -0.3069 0.1925 1.3230 0.092 Uiso 1 1 calc R . .
C114 C -0.2076(4) 0.2552(3) 1.3961(3) 0.0480(16) Uani 1 1 d . . .
C115 C -0.1080(4) 0.2807(3) 1.4225(3) 0.0434(15) Uani 1 1 d . . .
H115 H -0.0849 0.3141 1.4606 0.052 Uiso 1 1 calc R . .
C116 C -0.0446(4) 0.2548(3) 1.3902(3) 0.0401(14) Uani 1 1 d . . .
H116 H 0.0218 0.2703 1.4077 0.048 Uiso 1 1 calc R . .
C117 C -0.3661(4) 0.2550(3) 1.4097(3) 0.0510(17) Uani 1 1 d . . .
C118 C -0.4208(4) 0.2757(3) 1.3743(3) 0.0465(16) Uani 1 1 d . . .
H118 H -0.3924 0.3068 1.3643 0.056 Uiso 1 1 calc R . .
C119 C -0.5205(4) 0.2482(3) 1.3537(2) 0.0397(14) Uani 1 1 d . . .
H119 H -0.5592 0.2615 1.3297 0.048 Uiso 1 1 calc R . .
C120 C -0.5628(4) 0.2020(3) 1.3680(2) 0.0362(13) Uani 1 1 d . . .
C121 C -0.5051(4) 0.1833(4) 1.4042(3) 0.061(2) Uani 1 1 d . . .
H121 H -0.5333 0.1524 1.4145 0.073 Uiso 1 1 calc R . .
C122 C -0.4052(4) 0.2098(4) 1.4257(3) 0.064(2) Uani 1 1 d . . .
H122 H -0.3663 0.1971 1.4501 0.077 Uiso 1 1 calc R . .
C123 C -0.6710(3) 0.1705(3) 1.3428(2) 0.0340(13) Uani 1 1 d . . .
N1 N 0.0245(3) 1.0503(2) 0.72122(19) 0.0340(11) Uani 1 1 d . . .
N2 N -0.1092(3) 0.9947(2) 0.65058(19) 0.0327(10) Uani 1 1 d . . .
N3 N -0.2421(3) 0.6461(2) 0.6584(2) 0.0351(11) Uani 1 1 d . . .
N4 N -0.3434(3) 0.5418(2) 0.3660(2) 0.0345(11) Uani 1 1 d . . .
N5 N -0.3016(3) 0.6111(2) 0.7152(2) 0.0344(11) Uani 1 1 d . . .
N6 N -0.4884(3) 0.4852(2) 0.30910(19) 0.0341(11) Uani 1 1 d . . .
N7 N -0.2563(4) 0.8539(3) 0.3361(2) 0.0589(16) Uani 1 1 d . . .
N8 N -0.2234(3) 0.8602(2) 0.2592(2) 0.0402(12) Uani 1 1 d . . .
N9 N 0.3321(3) 0.3108(2) 0.7901(2) 0.0366(11) Uani 1 1 d . . .
N10 N 0.3914(3) 0.2913(2) 0.86499(19) 0.0361(11) Uani 1 1 d . . .
N11 N 0.5983(3) 0.4727(2) 1.1782(2) 0.0406(12) Uani 1 1 d . . .
N12 N 0.6671(3) 0.5736(2) 1.2435(2) 0.0371(11) Uani 1 1 d . . .
N13 N 0.1151(3) 0.2336(2) 1.14818(19) 0.0335(11) Uani 1 1 d . . .
N14 N -0.0375(3) 0.0431(2) 0.85382(19) 0.0345(11) Uani 1 1 d . . .
N15 N 0.1516(3) 0.1898(2) 1.20882(19) 0.0336(11) Uani 1 1 d . . .
N16 N -0.1148(3) -0.0535(2) 0.7828(2) 0.0334(11) Uani 1 1 d . . .
O1 O 0.0894(2) 1.18846(18) 0.84870(17) 0.0354(9) Uani 1 1 d . . .
O2 O 0.0435(2) 1.19817(18) 0.76752(17) 0.0367(9) Uani 1 1 d . . .
O3 O -0.1250(3) 1.4167(2) 0.94410(19) 0.0550(12) Uani 1 1 d . . .
O4 O -0.3546(2) 1.53385(18) 0.79221(16) 0.0370(9) Uani 1 1 d . . .
O5 O -0.2396(3) 1.62134(19) 0.85476(18) 0.0469(10) Uani 1 1 d . . .
O6 O 0.5055(2) 0.34746(18) 0.74218(17) 0.0372(9) Uani 1 1 d . . .
O7 O 0.3830(2) 0.28424(17) 0.66324(16) 0.0335(9) Uani 1 1 d . . .
O8 O 0.7269(2) 0.1973(2) 0.55457(18) 0.0554(12) Uani 1 1 d . . .
O9 O 1.1804(2) 0.3160(2) 0.62084(18) 0.0477(11) Uani 1 1 d . . .
O10 O 1.1721(2) 0.28895(19) 0.69229(17) 0.0387(9) Uani 1 1 d . . .
O11 O 0.1830(2) 1.06555(18) 0.81863(17) 0.0375(9) Uani 1 1 d . . .
O12 O 0.3124(4) 1.1460(2) 0.8746(2) 0.0815(17) Uani 1 1 d . . .
O13 O 0.3980(6) 0.9068(4) 0.9274(3) 0.045(3) Uani 0.642(14) 1 d P A 1
O13' O 0.4720(11) 0.9387(7) 0.9317(5) 0.045(5) Uani 0.358(14) 1 d P A 2
O14 O 0.5110(3) 0.67100(19) 0.73015(19) 0.0444(10) Uani 1 1 d . . .
O15 O 0.5623(3) 0.65997(19) 0.81110(18) 0.0422(10) Uani 1 1 d . . .
O16 O -0.2704(2) 0.86277(17) 0.49706(16) 0.0331(9) Uani 1 1 d . . .
O17 O -0.2813(2) 0.65386(17) 0.49577(16) 0.0335(9) Uani 1 1 d . . .
O18 O 0.4428(2) 0.30358(17) 1.02343(16) 0.0335(9) Uani 1 1 d . . .
O19 O 0.1392(2) 0.18794(17) 1.01972(16) 0.0330(9) Uani 1 1 d . . .
O20 O 0.0809(2) 0.19480(18) 1.32679(17) 0.0388(9) Uani 1 1 d . . .
O21 O -0.0367(3) 0.14344(19) 1.24426(18) 0.0429(10) Uani 1 1 d . . .
O22 O -0.2649(3) 0.2834(2) 1.43279(19) 0.0681(15) Uani 1 1 d . . .
O23 O -0.7077(3) 0.1293(2) 1.3562(2) 0.0625(14) Uani 1 1 d . . .
O24 O -0.7139(2) 0.18853(18) 1.30718(17) 0.0369(9) Uani 1 1 d . . .
Co1 Co 0.13433(5) 1.12276(4) 0.78687(3) 0.03091(18) Uani 1 1 d . . .
Co2 Co 0.31323(5) 0.32908(4) 0.72049(3) 0.03176(18) Uani 1 1 d . . .
Co3 Co -0.39854(5) 1.58710(4) 0.75347(3) 0.03273(19) Uani 1 1 d . . .
Co4 Co 0.14728(5) 0.15172(4) 1.26586(3) 0.03166(18) Uani 1 1 d . . .
C31' C 0.406(5) 1.0810(18) 0.920(3) 0.045(9) Uani 0.358(14) 1 d P A 2
H31' H 0.4276 1.1261 0.9363 0.054 Uiso 0.358(14) 1 calc PR A 2
C32' C 0.461(2) 1.0414(14) 0.9344(11) 0.045(6) Uani 0.358(14) 1 d P A 2
H32' H 0.5228 1.0594 0.9598 0.054 Uiso 0.358(14) 1 calc PR A 2
C33' C 0.420(2) 0.9737(16) 0.9094(11) 0.045(6) Uani 0.358(14) 1 d P A 2
C34' C 0.328(2) 0.9435(11) 0.8700(11) 0.045(6) Uani 0.358(14) 1 d P A 2
H34' H 0.3022 0.8991 0.8561 0.055 Uiso 0.358(14) 1 calc PR A 2
C35' C 0.275(3) 0.983(3) 0.852(3) 0.045(10) Uani 0.358(14) 1 d P A 2
H35' H 0.2178 0.9628 0.8220 0.054 Uiso 0.358(14) 1 calc PR A 2
C36' C 0.4768(19) 0.8759(12) 0.8905(9) 0.045(6) Uani 0.358(14) 1 d P A 2
C37' C 0.4827(17) 0.8634(11) 0.8351(9) 0.045(5) Uani 0.358(14) 1 d P A 2
H37' H 0.4780 0.8944 0.8212 0.054 Uiso 0.358(14) 1 calc PR A 2
C38' C 0.497(2) 0.800(2) 0.799(2) 0.045(8) Uani 0.358(14) 1 d P A 2
H38' H 0.5062 0.7910 0.7624 0.054 Uiso 0.358(14) 1 calc PR A 2
C40' C 0.486(9) 0.754(7) 0.874(7) 0.045(15) Uani 0.358(14) 1 d P A 2
H40' H 0.4798 0.7207 0.8847 0.055 Uiso 0.358(14) 1 calc PR A 2
C41' C 0.489(2) 0.8335(18) 0.9147(18) 0.045(8) Uani 0.358(14) 1 d P A 2
H41' H 0.4990 0.8491 0.9550 0.054 Uiso 0.358(14) 1 calc PR A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.251(6) . ?
C1 O1 1.276(6) . ?
C1 C2 1.493(7) . ?
C2 C3 1.372(8) . ?
C2 C7 1.388(7) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(8) . ?
C5 O3 1.393(7) . ?
C6 C7 1.383(8) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.365(8) . ?
C8 C9 1.385(8) . ?
C8 O3 1.386(7) . ?
C9 C10 1.383(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(7) . ?
C11 C14 1.507(7) . ?
C12 C13 1.380(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 O5 1.223(6) . ?
C14 O4 1.272(6) . ?
C15 O6 1.245(6) . ?
C15 O7 1.296(6) . ?
C15 C16 1.486(7) . ?
C16 C21 1.374(7) . ?
C16 C17 1.413(7) . ?
C17 C18 1.400(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.367(8) . ?
C18 H18 0.9300 . ?
C19 O8 1.381(7) . ?
C19 C20 1.403(7) . ?
C20 C21 1.370(7) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 C23 1.342(8) . ?
C22 C27 1.379(8) . ?
C22 O8 1.398(6) . ?
C23 C24 1.398(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.382(7) . ?
C25 C28 1.515(7) . ?
C26 C27 1.405(7) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 O9 1.231(6) . ?
C28 O10 1.273(6) . ?
C29 O12 1.228(7) . ?
C29 O11 1.273(6) . ?
C29 C30 1.500(8) . ?
C30 C35' 1.24(7) . ?
C30 C31 1.35(4) . ?
C30 C35 1.51(4) . ?
C30 C31' 1.56(6) . ?
C31 C32 1.36(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.360(19) . ?
C32 H32 0.9300 . ?
C33 O13 1.402(13) . ?
C33 C34 1.418(17) . ?
C34 C35 1.38(4) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 C41 1.38(3) . ?
C36 C37 1.383(16) . ?
C36 O13 1.405(13) . ?
C37 C38 1.35(3) . ?
C37 H37 0.9300 . ?
C38 C39 1.37(3) . ?
C38 H38 0.9300 . ?
C39 C40' 1.36(16) . ?
C39 C40 1.40(9) . ?
C39 C38' 1.50(5) . ?
C39 C42 1.504(8) . ?
C40 C41 1.34(9) . ?
C40 H40 0.9300 . ?
C41 H41 0.9300 . ?
C42 O14 1.221(7) . ?
C42 O15 1.287(7) . ?
C43 N1 1.314(6) . ?
C43 N2 1.330(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.364(8) . ?
C44 N2 1.373(7) . ?
C44 H44 0.9300 . ?
C45 N1 1.365(7) . ?
C45 H45 0.9300 . ?
C46 N2 1.482(6) . ?
C46 C47 1.498(7) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C47 C48 1.399(7) . ?
C47 C52 1.400(7) . ?
C48 C49 1.359(7) . ?
C48 H48 0.9300 . ?
C49 C50 1.400(8) . ?
C49 C53 1.517(7) . ?
C50 C51 1.397(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.366(8) . ?
C51 C72 1.529(8) . ?
C52 O16 1.386(6) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 O16 1.450(6) . ?
C54 C55 1.490(7) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.498(7) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 O17 1.439(6) . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.374(7) . ?
C57 O17 1.382(6) . ?
C57 C62 1.413(7) . ?
C58 C59 1.398(8) . ?
C58 C65 1.522(7) . ?
C59 C60 1.378(8) . ?
C59 H59 0.9300 . ?
C60 C61 1.392(8) . ?
C60 C63 1.513(8) . ?
C61 C62 1.391(8) . ?
C61 H61 0.9300 . ?
C62 C64 1.499(7) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 N4 1.497(6) . ?
C64 H64A 0.9700 . ?
C64 H64B 0.9700 . ?
C65 N3 1.465(7) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C66 N5 1.310(7) . ?
C66 N3 1.348(6) . ?
C66 H66 0.9300 . ?
C67 N3 1.349(7) . ?
C67 C68 1.350(8) . ?
C67 H67 0.9300 . ?
C68 N5 1.404(6) . ?
C68 H68 0.9300 . ?
C69 N6 1.329(6) . ?
C69 N4 1.334(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.344(7) . ?
C70 N4 1.358(7) . ?
C70 H70 0.9300 . ?
C71 N6 1.377(7) . ?
C71 H71 0.9300 . ?
C72 N7 1.450(9) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C73 N7 1.314(10) . ?
C73 C75 1.356(11) . ?
C73 H73 0.9300 . ?
C74 N8 1.293(7) . ?
C74 N7 1.328(7) . ?
C74 H74 0.9300 . ?
C75 N8 1.380(7) . ?
C75 H75 0.9300 . ?
C76 N10 1.316(7) . ?
C76 N9 1.354(7) . ?
C76 H76 0.9300 . ?
C77 C78 1.319(8) . ?
C77 N9 1.377(7) . ?
C77 H77 0.9300 . ?
C78 N10 1.380(7) . ?
C78 H78 0.9300 . ?
C80 N10 1.463(7) . ?
C80 C81 1.529(8) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 C86 1.372(7) . ?
C81 C82 1.411(7) . ?
C82 C83 1.390(8) . ?
C82 H82 0.9300 . ?
C83 C84 1.378(8) . ?
C83 C87 1.534(7) . ?
C84 C85 1.387(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.407(7) . ?
C85 C88 1.541(8) . ?
C86 O18 1.392(6) . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C88 N11 1.437(7) . ?
C88 H88A 0.9700 . ?
C88 H88B 0.9700 . ?
C89 N12 1.310(7) . ?
C89 N11 1.317(7) . ?
C89 H89 0.9300 . ?
C90 C91 1.338(9) . ?
C90 N11 1.361(7) . ?
C90 H90 0.9300 . ?
C91 N12 1.367(7) . ?
C91 H91 0.9300 . ?
C92 O18 1.446(5) . ?
C92 C93 1.486(7) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 C94 1.513(7) . ?
C93 H93A 0.9700 . ?
C93 H93B 0.9700 . ?
C94 O19 1.444(6) . ?
C94 H94A 0.9700 . ?
C94 H94B 0.9700 . ?
C95 C96 1.384(7) . ?
C95 C100 1.400(8) . ?
C95 O19 1.407(5) . ?
C96 C97 1.388(7) . ?
C96 C102 1.502(7) . ?
C97 C98 1.386(8) . ?
C97 H97 0.9300 . ?
C98 C99 1.395(9) . ?
C98 C101 1.542(8) . ?
C99 C100 1.383(7) . ?
C99 H99 0.9300 . ?
C100 C103 1.500(7) . ?
C101 H10A 0.9600 . ?
C101 H10B 0.9600 . ?
C101 H10C 0.9600 . ?
C102 N14 1.471(6) . ?
C102 H10D 0.9700 . ?
C102 H10E 0.9700 . ?
C103 N13 1.465(7) . ?
C103 H10F 0.9700 . ?
C103 H10G 0.9700 . ?
C104 C106 1.324(7) . ?
C104 N13 1.387(6) . ?
C104 H104 0.9300 . ?
C105 N13 1.333(7) . ?
C105 N15 1.347(6) . ?
C105 H105 0.9300 . ?
C106 N15 1.372(6) . ?
C106 H106 0.9300 . ?
C107 C109 1.342(8) . ?
C107 N14 1.365(7) . ?
C107 H107 0.9300 . ?
C108 N16 1.318(7) . ?
C108 N14 1.340(7) . ?
C108 H108 0.9300 . ?
C109 N16 1.364(7) . ?
C109 H109 0.9300 . ?
C110 O21 1.230(6) . ?
C110 O20 1.302(6) . ?
C110 C111 1.488(7) . ?
C111 C116 1.375(8) . ?
C111 C112 1.400(7) . ?
C112 C113 1.382(8) . ?
C112 H112 0.9300 . ?
C113 C114 1.347(9) . ?
C113 H113 0.9300 . ?
C114 O22 1.395(7) . ?
C114 C115 1.397(7) . ?
C115 C116 1.386(7) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 C122 1.368(9) . ?
C117 C118 1.373(8) . ?
C117 O22 1.419(6) . ?
C118 C119 1.395(7) . ?
C118 H118 0.9300 . ?
C119 C120 1.375(8) . ?
C119 H119 0.9300 . ?
C120 C121 1.378(8) . ?
C120 C123 1.522(7) . ?
C121 C122 1.395(8) . ?
C121 H121 0.9300 . ?
C122 H122 0.9300 . ?
C123 O23 1.231(6) . ?
C123 O24 1.258(6) . ?
N1 Co1 2.035(4) . ?
N5 Co3 2.006(4) 1_545 ?
N6 Co3 2.031(4) 2_476 ?
N8 Co1 2.016(5) 2_576 ?
N9 Co2 1.998(5) . ?
N12 Co2 2.003(5) 2_667 ?
N15 Co4 2.015(5) . ?
N16 Co4 2.025(4) 2_557 ?
O1 Co1 1.988(4) . ?
O4 Co3 1.979(4) . ?
O7 Co2 1.968(4) . ?
O10 Co2 1.980(3) 1_655 ?
O11 Co1 1.962(4) . ?
O13' C33' 1.40(3) . ?
O13' C36' 1.43(2) . ?
O15 Co3 1.973(4) 1_645 ?
O20 Co4 1.985(4) . ?
O24 Co4 1.968(3) 1_455 ?
Co1 N8 2.016(5) 2_576 ?
Co2 O10 1.980(3) 1_455 ?
Co2 N12 2.003(5) 2_667 ?
Co3 O15 1.973(4) 1_465 ?
Co3 N5 2.006(4) 1_565 ?
Co3 N6 2.031(4) 2_476 ?
Co4 O24 1.968(3) 1_655 ?
Co4 N16 2.025(4) 2_557 ?
C31' C32' 1.40(7) . ?
C31' H31' 0.9300 . ?
C32' C33' 1.41(4) . ?
C32' H32' 0.9300 . ?
C33' C34' 1.39(3) . ?
C34' C35' 1.42(7) . ?
C34' H34' 0.9300 . ?
C35' H35' 0.9300 . ?
C36' C37' 1.37(3) . ?
C36' C41' 1.38(4) . ?
C37' C38' 1.44(5) . ?
C37' H37' 0.9300 . ?
C38' H38' 0.9300 . ?
C40' C41' 1.69(15) . ?
C40' H40' 0.9300 . ?
C41' H41' 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
O2 C1 O1 120.8(5) . . ?
O2 C1 C2 121.0(5) . . ?
O1 C1 C2 118.2(5) . . ?
C3 C2 C7 119.5(5) . . ?
C3 C2 C1 120.7(5) . . ?
C7 C2 C1 119.8(5) . . ?
C2 C3 C4 121.0(5) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 119.6(6) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 O3 115.9(5) . . ?
C6 C5 O3 123.7(5) . . ?
C5 C6 C7 119.7(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C2 119.8(6) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C13 C8 C9 121.0(5) . . ?
C13 C8 O3 118.2(6) . . ?
C9 C8 O3 120.7(6) . . ?
C10 C9 C8 119.5(6) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
C9 C10 C11 120.5(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 118.4(5) . . ?
C10 C11 C14 120.7(5) . . ?
C12 C11 C14 120.8(5) . . ?
C13 C12 C11 121.6(6) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C8 C13 C12 119.0(6) . . ?
C8 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
O5 C14 O4 124.3(5) . . ?
O5 C14 C11 119.3(5) . . ?
O4 C14 C11 116.4(5) . . ?
O6 C15 O7 121.9(5) . . ?
O6 C15 C16 122.6(5) . . ?
O7 C15 C16 115.5(5) . . ?
C21 C16 C17 118.8(5) . . ?
C21 C16 C15 123.2(4) . . ?
C17 C16 C15 118.0(5) . . ?
C18 C17 C16 119.0(5) . . ?
C18 C17 H17 120.5 . . ?
C16 C17 H17 120.5 . . ?
C19 C18 C17 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 O8 124.6(5) . . ?
C18 C19 C20 120.2(5) . . ?
O8 C19 C20 115.1(5) . . ?
C21 C20 C19 118.9(5) . . ?
C21 C20 H20 120.5 . . ?
C19 C20 H20 120.5 . . ?
C20 C21 C16 122.3(5) . . ?
C20 C21 H21 118.9 . . ?
C16 C21 H21 118.9 . . ?
C23 C22 C27 122.6(5) . . ?
C23 C22 O8 117.9(5) . . ?
C27 C22 O8 119.5(5) . . ?
C22 C23 C24 119.0(6) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 120.3(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.2(5) . . ?
C24 C25 C28 120.3(5) . . ?
C26 C25 C28 119.5(5) . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.3 . . ?
C27 C26 H26 120.3 . . ?
C22 C27 C26 118.4(5) . . ?
C22 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
O9 C28 O10 123.4(5) . . ?
O9 C28 C25 120.2(5) . . ?
O10 C28 C25 116.3(4) . . ?
O12 C29 O11 124.0(5) . . ?
O12 C29 C30 121.3(5) . . ?
O11 C29 C30 114.6(5) . . ?
C35' C30 C31 105(2) . . ?
C35' C30 C29 127(3) . . ?
C31 C30 C29 126.6(10) . . ?
C35' C30 C35 19(2) . . ?
C31 C30 C35 116.4(15) . . ?
C29 C30 C35 116.9(13) . . ?
C35' C30 C31' 124(3) . . ?
C31 C30 C31' 20(2) . . ?
C29 C30 C31' 107(2) . . ?
C35 C30 C31' 136(2) . . ?
C30 C31 C32 124.0(16) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
C33 C32 C31 119.0(18) . . ?
C33 C32 H32 120.5 . . ?
C31 C32 H32 120.5 . . ?
C32 C33 O13 117.2(14) . . ?
C32 C33 C34 123.4(12) . . ?
O13 C33 C34 119.4(12) . . ?
C35 C34 C33 116.8(16) . . ?
C35 C34 H34 121.6 . . ?
C33 C34 H34 121.6 . . ?
C34 C35 C30 120.3(19) . . ?
C34 C35 H35 119.8 . . ?
C30 C35 H35 119.8 . . ?
C41 C36 C37 122.2(14) . . ?
C41 C36 O13 113.4(13) . . ?
C37 C36 O13 124.1(10) . . ?
C38 C37 C36 119.2(15) . . ?
C38 C37 H37 120.4 . . ?
C36 C37 H37 120.4 . . ?
C37 C38 C39 123(2) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40' C39 C38 120(7) . . ?
C40' C39 C40 12(9) . . ?
C38 C39 C40 112(4) . . ?
C40' C39 C38' 129(7) . . ?
C38 C39 C38' 23.0(13) . . ?
C40 C39 C38' 118(4) . . ?
C40' C39 C42 116(7) . . ?
C38 C39 C42 122.3(12) . . ?
C40 C39 C42 125(3) . . ?
C38' C39 C42 114.5(18) . . ?
C41 C40 C39 129(7) . . ?
C41 C40 H40 115.3 . . ?
C39 C40 H40 115.3 . . ?
C40 C41 C36 113(4) . . ?
C40 C41 H41 123.6 . . ?
C36 C41 H41 123.6 . . ?
O14 C42 O15 124.6(6) . . ?
O14 C42 C39 121.6(5) . . ?
O15 C42 C39 113.8(5) . . ?
N1 C43 N2 111.9(5) . . ?
N1 C43 H43 124.1 . . ?
N2 C43 H43 124.1 . . ?
C45 C44 N2 105.1(5) . . ?
C45 C44 H44 127.5 . . ?
N2 C44 H44 127.5 . . ?
C44 C45 N1 110.1(5) . . ?
C44 C45 H45 125.0 . . ?
N1 C45 H45 125.0 . . ?
N2 C46 C47 111.7(4) . . ?
N2 C46 H46A 109.3 . . ?
C47 C46 H46A 109.3 . . ?
N2 C46 H46B 109.3 . . ?
C47 C46 H46B 109.3 . . ?
H46A C46 H46B 107.9 . . ?
C48 C47 C52 117.1(5) . . ?
C48 C47 C46 122.3(5) . . ?
C52 C47 C46 120.5(5) . . ?
C49 C48 C47 123.3(5) . . ?
C49 C48 H48 118.3 . . ?
C47 C48 H48 118.3 . . ?
C48 C49 C50 118.0(5) . . ?
C48 C49 C53 122.1(5) . . ?
C50 C49 C53 119.9(5) . . ?
C51 C50 C49 120.5(5) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C52 C51 C50 119.8(5) . . ?
C52 C51 C72 118.7(5) . . ?
C50 C51 C72 121.3(5) . . ?
C51 C52 O16 118.7(5) . . ?
C51 C52 C47 121.2(5) . . ?
O16 C52 C47 120.1(4) . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O16 C54 C55 109.6(4) . . ?
O16 C54 H54A 109.8 . . ?
C55 C54 H54A 109.8 . . ?
O16 C54 H54B 109.8 . . ?
C55 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
C54 C55 C56 110.4(4) . . ?
C54 C55 H55A 109.6 . . ?
C56 C55 H55A 109.6 . . ?
C54 C55 H55B 109.6 . . ?
C56 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
O17 C56 C55 109.2(4) . . ?
O17 C56 H56A 109.8 . . ?
C55 C56 H56A 109.8 . . ?
O17 C56 H56B 109.8 . . ?
C55 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C58 C57 O17 120.6(5) . . ?
C58 C57 C62 120.6(5) . . ?
O17 C57 C62 118.7(5) . . ?
C57 C58 C59 118.8(5) . . ?
C57 C58 C65 118.8(5) . . ?
C59 C58 C65 122.4(5) . . ?
C60 C59 C58 122.2(6) . . ?
C60 C59 H59 118.9 . . ?
C58 C59 H59 118.9 . . ?
C59 C60 C61 118.3(6) . . ?
C59 C60 C63 120.9(6) . . ?
C61 C60 C63 120.8(6) . . ?
C62 C61 C60 121.3(5) . . ?
C62 C61 H61 119.4 . . ?
C60 C61 H61 119.4 . . ?
C61 C62 C57 118.8(5) . . ?
C61 C62 C64 119.3(5) . . ?
C57 C62 C64 121.8(5) . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N4 C64 C62 114.0(4) . . ?
N4 C64 H64A 108.8 . . ?
C62 C64 H64A 108.8 . . ?
N4 C64 H64B 108.8 . . ?
C62 C64 H64B 108.8 . . ?
H64A C64 H64B 107.6 . . ?
N3 C65 C58 114.5(5) . . ?
N3 C65 H65A 108.6 . . ?
C58 C65 H65A 108.6 . . ?
N3 C65 H65B 108.6 . . ?
C58 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
N5 C66 N3 111.6(5) . . ?
N5 C66 H66 124.2 . . ?
N3 C66 H66 124.2 . . ?
N3 C67 C68 108.0(5) . . ?
N3 C67 H67 126.0 . . ?
C68 C67 H67 126.0 . . ?
C67 C68 N5 107.8(5) . . ?
C67 C68 H68 126.1 . . ?
N5 C68 H68 126.1 . . ?
N6 C69 N4 110.5(5) . . ?
N6 C69 H69 124.8 . . ?
N4 C69 H69 124.8 . . ?
C71 C70 N4 107.3(5) . . ?
C71 C70 H70 126.3 . . ?
N4 C70 H70 126.3 . . ?
C70 C71 N6 108.6(5) . . ?
C70 C71 H71 125.7 . . ?
N6 C71 H71 125.7 . . ?
N7 C72 C51 113.1(6) . . ?
N7 C72 H72A 109.0 . . ?
C51 C72 H72A 109.0 . . ?
N7 C72 H72B 109.0 . . ?
C51 C72 H72B 109.0 . . ?
H72A C72 H72B 107.8 . . ?
N7 C73 C75 109.2(6) . . ?
N7 C73 H73 125.4 . . ?
C75 C73 H73 125.4 . . ?
N8 C74 N7 113.5(6) . . ?
N8 C74 H74 123.3 . . ?
N7 C74 H74 123.3 . . ?
C73 C75 N8 106.9(7) . . ?
C73 C75 H75 126.6 . . ?
N8 C75 H75 126.6 . . ?
N10 C76 N9 112.2(5) . . ?
N10 C76 H76 123.9 . . ?
N9 C76 H76 123.9 . . ?
C78 C77 N9 111.8(5) . . ?
C78 C77 H77 124.1 . . ?
N9 C77 H77 124.1 . . ?
C77 C78 N10 106.2(5) . . ?
C77 C78 H78 126.9 . . ?
N10 C78 H78 126.9 . . ?
N10 C80 C81 111.9(5) . . ?
N10 C80 H80A 109.2 . . ?
C81 C80 H80A 109.2 . . ?
N10 C80 H80B 109.2 . . ?
C81 C80 H80B 109.2 . . ?
H80A C80 H80B 107.9 . . ?
C86 C81 C82 119.0(5) . . ?
C86 C81 C80 121.3(5) . . ?
C82 C81 C80 119.6(5) . . ?
C83 C82 C81 121.0(5) . . ?
C83 C82 H82 119.5 . . ?
C81 C82 H82 119.5 . . ?
C84 C83 C82 118.6(5) . . ?
C84 C83 C87 120.1(5) . . ?
C82 C83 C87 121.3(5) . . ?
C83 C84 C85 121.8(5) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 118.8(5) . . ?
C84 C85 C88 122.7(5) . . ?
C86 C85 C88 118.6(5) . . ?
C81 C86 O18 120.1(5) . . ?
C81 C86 C85 120.7(5) . . ?
O18 C86 C85 119.2(5) . . ?
C83 C87 H87A 109.5 . . ?
C83 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C83 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N11 C88 C85 112.2(5) . . ?
N11 C88 H88A 109.2 . . ?
C85 C88 H88A 109.2 . . ?
N11 C88 H88B 109.2 . . ?
C85 C88 H88B 109.2 . . ?
H88A C88 H88B 107.9 . . ?
N12 C89 N11 112.8(5) . . ?
N12 C89 H89 123.6 . . ?
N11 C89 H89 123.6 . . ?
C91 C90 N11 107.4(6) . . ?
C91 C90 H90 126.3 . . ?
N11 C90 H90 126.3 . . ?
C90 C91 N12 108.9(6) . . ?
C90 C91 H91 125.5 . . ?
N12 C91 H91 125.5 . . ?
O18 C92 C93 109.3(4) . . ?
O18 C92 H92A 109.8 . . ?
C93 C92 H92A 109.8 . . ?
O18 C92 H92B 109.8 . . ?
C93 C92 H92B 109.8 . . ?
H92A C92 H92B 108.3 . . ?
C92 C93 C94 110.6(4) . . ?
C92 C93 H93A 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 108.1 . . ?
O19 C94 C93 107.7(4) . . ?
O19 C94 H94A 110.2 . . ?
C93 C94 H94A 110.2 . . ?
O19 C94 H94B 110.2 . . ?
C93 C94 H94B 110.2 . . ?
H94A C94 H94B 108.5 . . ?
C96 C95 C100 121.8(5) . . ?
C96 C95 O19 118.7(5) . . ?
C100 C95 O19 119.1(5) . . ?
C95 C96 C97 118.0(5) . . ?
C95 C96 C102 118.1(4) . . ?
C97 C96 C102 123.8(5) . . ?
C98 C97 C96 122.0(6) . . ?
C98 C97 H97 119.0 . . ?
C96 C97 H97 119.0 . . ?
C97 C98 C99 118.4(5) . . ?
C97 C98 C101 120.6(6) . . ?
C99 C98 C101 120.9(6) . . ?
C100 C99 C98 121.3(6) . . ?
C100 C99 H99 119.3 . . ?
C98 C99 H99 119.3 . . ?
C99 C100 C95 118.3(5) . . ?
C99 C100 C103 120.0(5) . . ?
C95 C100 C103 121.7(5) . . ?
C98 C101 H10A 109.5 . . ?
C98 C101 H10B 109.5 . . ?
H10A C101 H10B 109.5 . . ?
C98 C101 H10C 109.5 . . ?
H10A C101 H10C 109.5 . . ?
H10B C101 H10C 109.5 . . ?
N14 C102 C96 113.4(4) . . ?
N14 C102 H10D 108.9 . . ?
C96 C102 H10D 108.9 . . ?
N14 C102 H10E 108.9 . . ?
C96 C102 H10E 108.9 . . ?
H10D C102 H10E 107.7 . . ?
N13 C103 C100 113.2(5) . . ?
N13 C103 H10F 108.9 . . ?
C100 C103 H10F 108.9 . . ?
N13 C103 H10G 108.9 . . ?
C100 C103 H10G 108.9 . . ?
H10F C103 H10G 107.8 . . ?
C106 C104 N13 106.2(5) . . ?
C106 C104 H104 126.9 . . ?
N13 C104 H104 126.9 . . ?
N13 C105 N15 111.7(4) . . ?
N13 C105 H105 124.2 . . ?
N15 C105 H105 124.2 . . ?
C104 C106 N15 111.6(5) . . ?
C104 C106 H106 124.2 . . ?
N15 C106 H106 124.2 . . ?
C109 C107 N14 106.5(5) . . ?
C109 C107 H107 126.7 . . ?
N14 C107 H107 126.7 . . ?
N16 C108 N14 110.9(5) . . ?
N16 C108 H108 124.5 . . ?
N14 C108 H108 124.5 . . ?
C107 C109 N16 109.7(5) . . ?
C107 C109 H109 125.2 . . ?
N16 C109 H109 125.2 . . ?
O21 C110 O20 121.3(5) . . ?
O21 C110 C111 123.4(5) . . ?
O20 C110 C111 115.3(5) . . ?
C116 C111 C112 118.1(5) . . ?
C116 C111 C110 122.8(5) . . ?
C112 C111 C110 119.0(5) . . ?
C113 C112 C111 119.8(6) . . ?
C113 C112 H112 120.1 . . ?
C111 C112 H112 120.1 . . ?
C114 C113 C112 121.3(6) . . ?
C114 C113 H113 119.4 . . ?
C112 C113 H113 119.4 . . ?
C113 C114 O22 125.9(5) . . ?
C113 C114 C115 120.4(5) . . ?
O22 C114 C115 113.6(5) . . ?
C116 C115 C114 118.2(6) . . ?
C116 C115 H115 120.9 . . ?
C114 C115 H115 120.9 . . ?
C111 C116 C115 122.1(5) . . ?
C111 C116 H116 119.0 . . ?
C115 C116 H116 119.0 . . ?
C122 C117 C118 123.0(5) . . ?
C122 C117 O22 118.0(6) . . ?
C118 C117 O22 118.9(6) . . ?
C117 C118 C119 117.5(6) . . ?
C117 C118 H118 121.2 . . ?
C119 C118 H118 121.2 . . ?
C120 C119 C118 121.5(6) . . ?
C120 C119 H119 119.3 . . ?
C118 C119 H119 119.3 . . ?
C119 C120 C121 118.9(5) . . ?
C119 C120 C123 120.5(5) . . ?
C121 C120 C123 120.6(5) . . ?
C120 C121 C122 121.2(6) . . ?
C120 C121 H121 119.4 . . ?
C122 C121 H121 119.4 . . ?
C117 C122 C121 117.9(6) . . ?
C117 C122 H122 121.1 . . ?
C121 C122 H122 121.1 . . ?
O23 C123 O24 126.2(5) . . ?
O23 C123 C120 119.6(5) . . ?
O24 C123 C120 114.2(5) . . ?
C43 N1 C45 105.3(5) . . ?
C43 N1 Co1 130.2(4) . . ?
C45 N1 Co1 124.5(4) . . ?
C43 N2 C44 107.6(5) . . ?
C43 N2 C46 126.7(5) . . ?
C44 N2 C46 125.6(5) . . ?
C66 N3 C67 107.1(5) . . ?
C66 N3 C65 125.6(5) . . ?
C67 N3 C65 127.2(5) . . ?
C69 N4 C70 107.6(5) . . ?
C69 N4 C64 126.7(5) . . ?
C70 N4 C64 125.4(5) . . ?
C66 N5 C68 105.5(4) . . ?
C66 N5 Co3 125.0(4) . 1_545 ?
C68 N5 Co3 128.9(4) . 1_545 ?
C69 N6 C71 106.0(4) . . ?
C69 N6 Co3 130.2(4) . 2_476 ?
C71 N6 Co3 123.2(3) . 2_476 ?
C73 N7 C74 105.6(6) . . ?
C73 N7 C72 128.4(7) . . ?
C74 N7 C72 125.9(7) . . ?
C74 N8 C75 104.8(5) . . ?
C74 N8 Co1 122.8(4) . 2_576 ?
C75 N8 Co1 130.4(5) . 2_576 ?
C76 N9 C77 102.7(5) . . ?
C76 N9 Co2 131.9(4) . . ?
C77 N9 Co2 125.3(4) . . ?
C76 N10 C78 107.0(5) . . ?
C76 N10 C80 126.2(5) . . ?
C78 N10 C80 126.5(5) . . ?
C89 N11 C90 106.0(5) . . ?
C89 N11 C88 125.3(5) . . ?
C90 N11 C88 128.4(6) . . ?
C89 N12 C91 105.0(5) . . ?
C89 N12 Co2 123.6(4) . 2_667 ?
C91 N12 Co2 130.0(4) . 2_667 ?
C105 N13 C104 106.7(4) . . ?
C105 N13 C103 126.5(4) . . ?
C104 N13 C103 126.5(5) . . ?
C108 N14 C107 107.1(5) . . ?
C108 N14 C102 125.6(5) . . ?
C107 N14 C102 127.2(5) . . ?
C105 N15 C106 103.8(5) . . ?
C105 N15 Co4 130.6(4) . . ?
C106 N15 Co4 125.5(3) . . ?
C108 N16 C109 105.8(5) . . ?
C108 N16 Co4 123.8(4) . 2_557 ?
C109 N16 Co4 130.4(4) . 2_557 ?
C1 O1 Co1 101.4(3) . . ?
C8 O3 C5 116.7(5) . . ?
C14 O4 Co3 114.3(3) . . ?
C15 O7 Co2 107.1(3) . . ?
C19 O8 C22 117.5(4) . . ?
C28 O10 Co2 111.2(3) . 1_655 ?
C29 O11 Co1 115.8(4) . . ?
C33 O13 C36 120.0(8) . . ?
C33' O13' C36' 116.8(16) . . ?
C42 O15 Co3 106.1(4) . 1_645 ?
C52 O16 C54 113.8(4) . . ?
C57 O17 C56 115.3(4) . . ?
C86 O18 C92 112.9(4) . . ?
C95 O19 C94 114.7(4) . . ?
C110 O20 Co4 104.0(3) . . ?
C114 O22 C117 115.5(5) . . ?
C123 O24 Co4 121.8(3) . 1_455 ?
O11 Co1 O1 107.22(15) . . ?
O11 Co1 N8 108.21(18) . 2_576 ?
O1 Co1 N8 127.28(18) . 2_576 ?
O11 Co1 N1 94.50(17) . . ?
O1 Co1 N1 113.73(16) . . ?
N8 Co1 N1 100.99(18) 2_576 . ?
O7 Co2 O10 112.22(15) . 1_455 ?
O7 Co2 N9 114.51(17) . . ?
O10 Co2 N9 93.96(16) 1_455 . ?
O7 Co2 N12 120.87(16) . 2_667 ?
O10 Co2 N12 108.59(16) 1_455 2_667 ?
N9 Co2 N12 103.11(19) . 2_667 ?
O15 Co3 O4 107.55(16) 1_465 . ?
O15 Co3 N5 116.58(18) 1_465 1_565 ?
O4 Co3 N5 112.01(17) . 1_565 ?
O15 Co3 N6 114.08(17) 1_465 2_476 ?
O4 Co3 N6 95.23(17) . 2_476 ?
N5 Co3 N6 109.38(18) 1_565 2_476 ?
O24 Co4 O20 103.87(16) 1_655 . ?
O24 Co4 N15 94.05(16) 1_655 . ?
O20 Co4 N15 114.68(17) . . ?
O24 Co4 N16 112.79(16) 1_655 2_557 ?
O20 Co4 N16 122.02(16) . 2_557 ?
N15 Co4 N16 106.00(18) . 2_557 ?
C32' C31' C30 114(2) . . ?
C32' C31' H31' 123.0 . . ?
C30 C31' H31' 123.0 . . ?
C31' C32' C33' 119(3) . . ?
C31' C32' H32' 120.7 . . ?
C33' C32' H32' 120.7 . . ?
C34' C33' O13' 120(3) . . ?
C34' C33' C32' 124(2) . . ?
O13' C33' C32' 116(2) . . ?
C33' C34' C35' 118(3) . . ?
C33' C34' H34' 121.0 . . ?
C35' C34' H34' 121.0 . . ?
C30 C35' C34' 121(4) . . ?
C30 C35' H35' 119.6 . . ?
C34' C35' H35' 119.6 . . ?
C37' C36' C41' 124(2) . . ?
C37' C36' O13' 122.0(19) . . ?
C41' C36' O13' 113(2) . . ?
C36' C37' C38' 117(3) . . ?
C36' C37' H37' 121.4 . . ?
C38' C37' H37' 121.4 . . ?
C37' C38' C39 120(3) . . ?
C37' C38' H38' 120.0 . . ?
C39 C38' H38' 120.0 . . ?
C39 C40' C41' 106(9) . . ?
C39 C40' H40' 127.2 . . ?
C41' C40' H40' 127.2 . . ?
C36' C41' C40' 122(6) . . ?
C36' C41' H41' 118.8 . . ?
C40' C41' H41' 118.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.418
_refine_diff_density_min         -0.895
_refine_diff_density_rms         0.098
