# 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_zmd
_database_code_depnum_ccdc_archive 'CCDC 1013987'
_audit_update_record             
;
2014-07-15 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H28 Cd N6 O6'
_chemical_formula_sum            'C37 H28 Cd N6 O6'
_chemical_formula_weight         765.05

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'
O O 0.0106 0.0060 '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'
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   P212121
_symmetry_space_group_name_Hall  P2ac2ab

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

_cell_length_a                   10.005(3)
_cell_length_b                   18.631(6)
_cell_length_c                   19.444(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3624.4(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6232
_cell_measurement_theta_min      2.289
_cell_measurement_theta_max      23.354

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24642
_diffrn_reflns_av_R_equivalents  0.1016
_diffrn_reflns_av_sigmaI/netI    0.0864
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6352
_reflns_number_gt                5573
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0867P)²+1.1292P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_number_reflns         6352
_refine_ls_number_parameters     434
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0610
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.005

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
O1 O 0.1430(2) 0.14844(12) 0.60260(13) 0.042 Uani 1 1 d U . .
O2 O 0.0504(2) 0.13751(14) 0.70569(12) 0.043 Uani 1 1 d U . .
C31 C 0.1501(4) 0.1372(2) 0.6639(2) 0.0426(10) Uani 1 1 d U . .
C9 C 0.9369(4) 0.1620(2) 0.34234(19) 0.0498(11) Uani 1 1 d . . .
C8 C 0.8181(4) 0.18130(19) 0.37362(19) 0.0430(11) Uani 1 1 d . . .
H8 H 0.7438 0.1935 0.3474 0.052 Uiso 1 1 calc R . .
C10 C 1.0479(4) 0.1445(2) 0.3838(2) 0.0588(13) Uani 1 1 d . . .
H10 H 1.1298 0.1320 0.3646 0.071 Uiso 1 1 calc R . .
C18 C 0.9226(5) 0.85410(18) 0.55191(19) 0.0578(13) Uani 1 1 d . . .
C23 C 0.8755(5) 0.8448(2) 0.4876(2) 0.0663(15) Uani 1 1 d . . .
H23 H 0.8290 0.8819 0.4664 0.080 Uiso 1 1 calc R . .
C19 C 0.9914(6) 0.7970(2) 0.5833(2) 0.0731(18) Uani 1 1 d . . .
H19 H 1.0231 0.8023 0.6279 0.088 Uiso 1 1 calc R . .
C20 C 1.0123(6) 0.7344(2) 0.5493(2) 0.0701(16) Uani 1 1 d . . .
H20 H 1.0606 0.6977 0.5701 0.084 Uiso 1 1 calc R . .
C22 C 0.8950(7) 0.7809(2) 0.4526(2) 0.0731(17) Uani 1 1 d . . .
H22 H 0.8628 0.7760 0.4079 0.088 Uiso 1 1 calc R . .
Cd3 Cd 0.90932(2) 0.160913(12) 0.603795(12) 0.03153(5) Uani 1 1 d . . .
O4 O 0.7498(2) 0.16132(14) 0.68659(12) 0.0413(6) Uani 1 1 d . . .
O3 O 0.6439(2) 0.16560(13) 0.58598(11) 0.039 Uani 1 1 d U . .
N1 N 0.9225(3) 0.28413(14) 0.61262(15) 0.0418(8) Uani 1 1 d . . .
N2 N 0.8846(3) 0.03523(13) 0.60599(16) 0.0403(8) Uani 1 1 d . . .
N3 N 0.9174(3) 0.16441(15) 0.48461(13) 0.0400(8) Uani 1 1 d . . .
N4 N 0.9345(4) 0.39784(15) 0.59123(15) 0.0454(9) Uani 1 1 d . . .
C36 C 0.3956(3) 0.14005(16) 0.65861(16) 0.0302(8) Uani 1 1 d . . .
H36 H 0.3873 0.1576 0.6140 0.036 Uiso 1 1 calc R . .
C30 C 0.6432(3) 0.1550(2) 0.65106(19) 0.0395(9) Uani 1 1 d U . .
C37 C 0.2827(4) 0.12191(19) 0.6950(2) 0.0397(10) Uani 1 1 d . . .
C35 C 0.5242(3) 0.13243(17) 0.68807(18) 0.0320(9) Uani 1 1 d . . .
N5 N 0.9042(4) -0.08130(15) 0.58802(15) 0.0514(10) Uani 1 1 d . . .
C6 C 0.9125(5) -0.01476(18) 0.56104(18) 0.0446(10) Uani 1 1 d . . .
H6 H 0.9355 -0.0055 0.5156 0.054 Uiso 1 1 calc R . .
C3 C 0.9099(5) 0.3210(2) 0.67354(19) 0.0538(12) Uani 1 1 d . . .
H3A H 0.8979 0.3003 0.7166 0.065 Uiso 1 1 calc R . .
C12 C 0.9429(4) 0.46533(18) 0.5541(2) 0.0484(12) Uani 1 1 d . . .
O5 O 0.4322(3) 0.04955(18) 0.85252(15) 0.0719(10) Uani 1 1 d . . .
H5B H 0.5135 0.0455 0.8645 0.108 Uiso 1 1 d R . .
C34 C 0.5287(3) 0.10177(18) 0.75168(19) 0.0382(10) Uani 1 1 d . . .
H34 H 0.6127 0.0945 0.7709 0.046 Uiso 1 1 calc R . .
C33 C 0.4245(4) 0.08143(19) 0.78843(19) 0.0421(10) Uani 1 1 d . . .
C2 C 0.9178(6) 0.3924(2) 0.66069(19) 0.0599(14) Uani 1 1 d . . .
H2A H 0.9128 0.4296 0.6924 0.072 Uiso 1 1 calc R . .
C29 C 1.0900(7) 0.70945(19) 0.34461(19) 0.0710(16) Uani 1 1 d . . .
H29 H 1.1337 0.7434 0.3716 0.085 Uiso 1 1 calc R . .
N6 N 0.9828(5) 0.65925(18) 0.44788(17) 0.0745(13) Uani 1 1 d . . .
C16 C 0.8662(6) 0.5836(2) 0.5318(2) 0.0679(16) Uani 1 1 d . . .
H16 H 0.8074 0.6209 0.5414 0.081 Uiso 1 1 calc R . .
C1 C 0.9383(3) 0.33315(17) 0.56381(18) 0.0350(9) Uani 1 1 d . . .
H1 H 0.9502 0.3234 0.5173 0.042 Uiso 1 1 calc R . .
C32 C 0.2958(4) 0.0923(2) 0.7607(2) 0.0449(11) Uani 1 1 d . . .
H32 H 0.2203 0.0798 0.7859 0.054 Uiso 1 1 calc R . .
C13 C 1.0428(4) 0.4734(2) 0.50198(19) 0.0500(12) Uani 1 1 d . . .
H13 H 1.0990 0.4352 0.4913 0.060 Uiso 1 1 calc R . .
C7 C 0.8119(4) 0.18215(19) 0.4464(2) 0.0406(11) Uani 1 1 d . . .
H7 H 0.7326 0.1953 0.4679 0.049 Uiso 1 1 calc R . .
C24 C 1.0033(6) 0.6587(2) 0.3766(2) 0.0734(16) Uani 1 1 d . . .
C5 C 0.8662(5) -0.0719(2) 0.6562(2) 0.0529(13) Uani 1 1 d . . .
H5A H 0.8508 -0.1075 0.6887 0.063 Uiso 1 1 calc R . .
C17 C 0.8534(5) 0.5184(2) 0.5662(2) 0.0599(14) Uani 1 1 d . . .
H17 H 0.7839 0.5114 0.5973 0.072 Uiso 1 1 calc R . .
C28 C 1.1098(6) 0.7092(2) 0.2764(2) 0.0649(15) Uani 1 1 d . . .
H28 H 1.1667 0.7431 0.2570 0.078 Uiso 1 1 calc R . .
C26 C 0.9639(5) 0.6103(2) 0.2631(2) 0.0612(15) Uani 1 1 d . . .
H26 H 0.9200 0.5766 0.2361 0.073 Uiso 1 1 calc R . .
C21 C 0.9610(6) 0.7251(2) 0.4828(2) 0.0679(17) Uani 1 1 d . . .
C15 C 0.9678(5) 0.5933(2) 0.4824(2) 0.0600(14) Uani 1 1 d U . .
C11 C 1.0303(4) 0.1466(2) 0.4533(2) 0.0555(13) Uani 1 1 d . . .
H11 H 1.1029 0.1345 0.4809 0.067 Uiso 1 1 calc R . .
C25 C 0.9444(7) 0.6110(3) 0.3348(2) 0.0826(19) Uani 1 1 d . . .
H25 H 0.8879 0.5768 0.3541 0.099 Uiso 1 1 calc R . .
C14 C 1.0554(5) 0.5361(2) 0.4687(2) 0.0605(14) Uani 1 1 d U . .
H14 H 1.1228 0.5417 0.4361 0.073 Uiso 1 1 calc R . .
C4 C 0.8563(5) -0.0007(2) 0.6654(2) 0.0556(13) Uani 1 1 d . . .
H4 H 0.8332 0.0212 0.7067 0.067 Uiso 1 1 calc R . .
C27 C 1.0468(5) 0.6588(2) 0.23336(19) 0.0551(12) Uani 1 1 d . . .
O7 O 0.3810(4) 0.3721(3) 0.18260(19) 0.138(2) Uani 1 1 d . . .
H7D H 0.4254 0.3565 0.2167 0.165 Uiso 1 1 d R . .
H7C H 0.2985 0.3632 0.1886 0.207 Uiso 1 1 d RD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C31 1.212(5) . ?
O1 Cd3 2.349(2) 1_455 ?
O2 C31 1.287(4) . ?
O2 Cd3 2.471(2) 1_455 ?
C31 C37 1.485(5) . ?
C31 Cd3 2.714(4) 1_455 ?
C9 C8 1.382(6) . ?
C9 C10 1.411(6) . ?
C9 C27 1.482(5) 4_745 ?
C8 C7 1.416(5) . ?
C8 H8 0.9300 . ?
C10 C11 1.363(6) . ?
C10 H10 0.9300 . ?
C18 C23 1.348(6) . ?
C18 N5 1.406(5) 1_565 ?
C18 C19 1.406(6) . ?
C23 C22 1.385(6) . ?
C23 H23 0.9300 . ?
C19 C20 1.356(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.401(6) . ?
C20 H20 0.9300 . ?
C22 C21 1.366(7) . ?
C22 H22 0.9300 . ?
Cd3 O4 2.267(2) . ?
Cd3 N1 2.306(3) . ?
Cd3 N3 2.320(3) . ?
Cd3 O1 2.349(2) 1_655 ?
Cd3 N2 2.355(3) . ?
Cd3 O2 2.471(2) 1_655 ?
Cd3 C31 2.714(4) 1_655 ?
O4 C30 1.277(4) . ?
O3 C30 1.281(4) . ?
N1 C1 1.326(4) . ?
N1 C3 1.375(5) . ?
N2 C6 1.307(4) . ?
N2 C4 1.365(5) . ?
N3 C11 1.325(5) . ?
N3 C7 1.333(5) . ?
N4 C1 1.318(4) . ?
N4 C2 1.365(5) . ?
N4 C12 1.453(4) . ?
C36 C37 1.375(5) . ?
C36 C35 1.416(5) . ?
C36 H36 0.9300 . ?
C30 C35 1.453(5) . ?
C37 C32 1.397(5) . ?
C35 C34 1.363(5) . ?
N5 C6 1.349(4) . ?
N5 C5 1.389(5) . ?
N5 C18 1.406(5) 1_545 ?
C6 H6 0.9300 . ?
C3 C2 1.354(5) . ?
C3 H3A 0.9300 . ?
C12 C17 1.356(6) . ?
C12 C13 1.431(6) . ?
O5 C33 1.382(5) . ?
O5 H5B 0.8500 . ?
C34 C33 1.319(5) . ?
C34 H34 0.9300 . ?
C33 C32 1.411(5) . ?
C2 H2A 0.9300 . ?
C29 C28 1.342(6) . ?
C29 C24 1.426(7) . ?
C29 H29 0.9300 . ?
N6 C24 1.401(5) . ?
N6 C15 1.408(5) . ?
N6 C21 1.419(5) . ?
C16 C17 1.392(6) . ?
C16 C15 1.411(7) . ?
C16 H16 0.9300 . ?
C1 H1 0.9300 . ?
C32 H32 0.9300 . ?
C13 C14 1.341(5) . ?
C13 H13 0.9300 . ?
C7 H7 0.9300 . ?
C24 C25 1.341(7) . ?
C5 C4 1.341(6) . ?
C5 H5A 0.9300 . ?
C17 H17 0.9300 . ?
C28 C27 1.406(6) . ?
C28 H28 0.9300 . ?
C26 C27 1.355(6) . ?
C26 C25 1.408(6) . ?
C26 H26 0.9300 . ?
C15 C14 1.406(6) . ?
C11 H11 0.9300 . ?
C25 H25 0.9300 . ?
C14 H14 0.9300 . ?
C4 H4 0.9300 . ?
C27 C9 1.482(5) 4_755 ?
O7 H7D 0.8498 . ?
O7 H7C 0.8499 . ?

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
C31 O1 Cd3 93.8(2) . 1_455 ?
C31 O2 Cd3 86.4(2) . 1_455 ?
O1 C31 O2 125.1(3) . . ?
O1 C31 C37 119.1(3) . . ?
O2 C31 C37 115.9(3) . . ?
O1 C31 Cd3 59.75(19) . 1_455 ?
O2 C31 Cd3 65.35(19) . 1_455 ?
C37 C31 Cd3 177.8(3) . 1_455 ?
C8 C9 C10 119.0(3) . . ?
C8 C9 C27 122.8(4) . 4_745 ?
C10 C9 C27 118.1(4) . 4_745 ?
C9 C8 C7 118.7(3) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
C11 C10 C9 117.3(4) . . ?
C11 C10 H10 121.4 . . ?
C9 C10 H10 121.4 . . ?
C23 C18 N5 121.8(4) . 1_565 ?
C23 C18 C19 118.5(4) . . ?
N5 C18 C19 119.7(4) 1_565 . ?
C18 C23 C22 121.1(4) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 120.0(4) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C22 C23 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
O4 Cd3 N1 89.09(10) . . ?
O4 Cd3 N3 137.22(10) . . ?
N1 Cd3 N3 92.54(10) . . ?
O4 Cd3 O1 135.06(9) . 1_655 ?
N1 Cd3 O1 92.42(10) . 1_655 ?
N3 Cd3 O1 87.60(10) . 1_655 ?
O4 Cd3 N2 85.22(10) . . ?
N1 Cd3 N2 174.03(10) . . ?
N3 Cd3 N2 92.84(10) . . ?
O1 Cd3 N2 90.36(9) 1_655 . ?
O4 Cd3 O2 80.40(8) . 1_655 ?
N1 Cd3 O2 94.78(10) . 1_655 ?
N3 Cd3 O2 141.81(9) . 1_655 ?
O1 Cd3 O2 54.71(8) 1_655 1_655 ?
N2 Cd3 O2 82.53(10) . 1_655 ?
O4 Cd3 C31 108.65(10) . 1_655 ?
N1 Cd3 C31 94.54(11) . 1_655 ?
N3 Cd3 C31 113.81(11) . 1_655 ?
O1 Cd3 C31 26.46(10) 1_655 1_655 ?
N2 Cd3 C31 85.62(11) . 1_655 ?
O2 Cd3 C31 28.25(10) 1_655 1_655 ?
C30 O4 Cd3 101.8(2) . . ?
C1 N1 C3 106.4(3) . . ?
C1 N1 Cd3 129.7(2) . . ?
C3 N1 Cd3 123.8(2) . . ?
C6 N2 C4 105.1(3) . . ?
C6 N2 Cd3 132.4(2) . . ?
C4 N2 Cd3 121.7(2) . . ?
C11 N3 C7 118.8(3) . . ?
C11 N3 Cd3 118.8(2) . . ?
C7 N3 Cd3 122.4(2) . . ?
C1 N4 C2 109.6(3) . . ?
C1 N4 C12 126.1(3) . . ?
C2 N4 C12 124.3(3) . . ?
C37 C36 C35 120.9(3) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
O4 C30 O3 121.1(3) . . ?
O4 C30 C35 116.3(3) . . ?
O3 C30 C35 122.6(3) . . ?
C36 C37 C32 119.3(3) . . ?
C36 C37 C31 118.5(3) . . ?
C32 C37 C31 122.1(3) . . ?
C34 C35 C36 116.0(3) . . ?
C34 C35 C30 122.9(3) . . ?
C36 C35 C30 121.0(3) . . ?
C6 N5 C5 105.8(3) . . ?
C6 N5 C18 125.8(3) . 1_545 ?
C5 N5 C18 128.4(3) . 1_545 ?
N2 C6 N5 112.4(3) . . ?
N2 C6 H6 123.8 . . ?
N5 C6 H6 123.8 . . ?
C2 C3 N1 109.0(3) . . ?
C2 C3 H3A 125.5 . . ?
N1 C3 H3A 125.5 . . ?
C17 C12 C13 120.6(4) . . ?
C17 C12 N4 120.5(4) . . ?
C13 C12 N4 118.9(3) . . ?
C33 O5 H5B 109.8 . . ?
C33 C34 C35 125.9(3) . . ?
C33 C34 H34 117.1 . . ?
C35 C34 H34 117.1 . . ?
C34 C33 O5 124.6(3) . . ?
C34 C33 C32 118.2(3) . . ?
O5 C33 C32 117.2(3) . . ?
C3 C2 N4 105.2(3) . . ?
C3 C2 H2A 127.4 . . ?
N4 C2 H2A 127.4 . . ?
C28 C29 C24 121.3(4) . . ?
C28 C29 H29 119.4 . . ?
C24 C29 H29 119.4 . . ?
C24 N6 C15 118.7(3) . . ?
C24 N6 C21 120.2(3) . . ?
C15 N6 C21 120.7(3) . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
N4 C1 N1 109.7(3) . . ?
N4 C1 H1 125.2 . . ?
N1 C1 H1 125.2 . . ?
C37 C32 C33 119.5(3) . . ?
C37 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C14 C13 C12 119.9(4) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
N3 C7 C8 121.3(3) . . ?
N3 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C25 C24 N6 122.7(5) . . ?
C25 C24 C29 116.2(4) . . ?
N6 C24 C29 121.1(4) . . ?
C4 C5 N5 105.8(3) . . ?
C4 C5 H5A 127.1 . . ?
N5 C5 H5A 127.1 . . ?
C12 C17 C16 119.5(4) . . ?
C12 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C22 C21 C20 118.7(4) . . ?
C22 C21 N6 121.8(4) . . ?
C20 C21 N6 119.5(4) . . ?
C14 C15 N6 120.4(4) . . ?
C14 C15 C16 118.7(4) . . ?
N6 C15 C16 120.9(4) . . ?
N3 C11 C10 124.9(4) . . ?
N3 C11 H11 117.5 . . ?
C10 C11 H11 117.5 . . ?
C24 C25 C26 123.1(5) . . ?
C24 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C15 C14 H14 119.7 . . ?
C5 C4 N2 110.9(4) . . ?
C5 C4 H4 124.5 . . ?
N2 C4 H4 124.5 . . ?
C26 C27 C28 117.7(4) . . ?
C26 C27 C9 121.2(4) . 4_755 ?
C28 C27 C9 121.0(4) . 4_755 ?
H7D O7 H7C 109.5 . . ?

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
Cd3 O1 C31 O2 -2.3(4) 1_455 . . . ?
Cd3 O1 C31 C37 177.9(3) 1_455 . . . ?
Cd3 O2 C31 O1 2.2(4) 1_455 . . . ?
Cd3 O2 C31 C37 -178.0(3) 1_455 . . . ?
C10 C9 C8 C7 -0.6(6) . . . . ?
C27 C9 C8 C7 179.5(3) 4_745 . . . ?
C8 C9 C10 C11 1.1(6) . . . . ?
C27 C9 C10 C11 -179.0(4) 4_745 . . . ?
N5 C18 C23 C22 179.7(5) 1_565 . . . ?
C19 C18 C23 C22 -0.6(8) . . . . ?
C23 C18 C19 C20 1.2(8) . . . . ?
N5 C18 C19 C20 -179.1(5) 1_565 . . . ?
C18 C19 C20 C21 -2.2(9) . . . . ?
C18 C23 C22 C21 1.0(9) . . . . ?
N1 Cd3 O4 C30 100.8(2) . . . . ?
N3 Cd3 O4 C30 8.0(3) . . . . ?
O1 Cd3 O4 C30 -166.7(2) 1_655 . . . ?
N2 Cd3 O4 C30 -81.0(2) . . . . ?
O2 Cd3 O4 C30 -164.2(2) 1_655 . . . ?
C31 Cd3 O4 C30 -164.7(2) 1_655 . . . ?
O4 Cd3 N1 C1 -141.3(3) . . . . ?
N3 Cd3 N1 C1 -4.0(3) . . . . ?
O1 Cd3 N1 C1 83.7(3) 1_655 . . . ?
N2 Cd3 N1 C1 -158.6(9) . . . . ?
O2 Cd3 N1 C1 138.5(3) 1_655 . . . ?
C31 Cd3 N1 C1 110.1(3) 1_655 . . . ?
O4 Cd3 N1 C3 36.4(3) . . . . ?
N3 Cd3 N1 C3 173.6(3) . . . . ?
O1 Cd3 N1 C3 -98.7(3) 1_655 . . . ?
N2 Cd3 N1 C3 19.0(12) . . . . ?
O2 Cd3 N1 C3 -43.9(3) 1_655 . . . ?
C31 Cd3 N1 C3 -72.3(3) 1_655 . . . ?
O4 Cd3 N2 C6 158.2(4) . . . . ?
N1 Cd3 N2 C6 175.6(9) . . . . ?
N3 Cd3 N2 C6 21.0(4) . . . . ?
O1 Cd3 N2 C6 -66.6(4) 1_655 . . . ?
O2 Cd3 N2 C6 -120.9(4) 1_655 . . . ?
C31 Cd3 N2 C6 -92.6(4) 1_655 . . . ?
O4 Cd3 N2 C4 -34.2(3) . . . . ?
N1 Cd3 N2 C4 -16.8(12) . . . . ?
N3 Cd3 N2 C4 -171.3(3) . . . . ?
O1 Cd3 N2 C4 101.1(3) 1_655 . . . ?
O2 Cd3 N2 C4 46.7(3) 1_655 . . . ?
C31 Cd3 N2 C4 75.0(3) 1_655 . . . ?
O4 Cd3 N3 C11 -164.4(3) . . . . ?
N1 Cd3 N3 C11 104.1(3) . . . . ?
O1 Cd3 N3 C11 11.8(3) 1_655 . . . ?
N2 Cd3 N3 C11 -78.4(3) . . . . ?
O2 Cd3 N3 C11 3.1(4) 1_655 . . . ?
C31 Cd3 N3 C11 8.0(3) 1_655 . . . ?
O4 Cd3 N3 C7 14.0(3) . . . . ?
N1 Cd3 N3 C7 -77.4(3) . . . . ?
O1 Cd3 N3 C7 -169.7(3) 1_655 . . . ?
N2 Cd3 N3 C7 100.0(3) . . . . ?
O2 Cd3 N3 C7 -178.4(2) 1_655 . . . ?
C31 Cd3 N3 C7 -173.5(3) 1_655 . . . ?
Cd3 O4 C30 O3 -14.9(4) . . . . ?
Cd3 O4 C30 C35 162.5(3) . . . . ?
C35 C36 C37 C32 -3.2(5) . . . . ?
C35 C36 C37 C31 174.5(3) . . . . ?
O1 C31 C37 C36 17.7(5) . . . . ?
O2 C31 C37 C36 -162.1(3) . . . . ?
Cd3 C31 C37 C36 75(8) 1_455 . . . ?
O1 C31 C37 C32 -164.6(4) . . . . ?
O2 C31 C37 C32 15.5(5) . . . . ?
Cd3 C31 C37 C32 -108(8) 1_455 . . . ?
C37 C36 C35 C34 4.4(5) . . . . ?
C37 C36 C35 C30 -176.8(3) . . . . ?
O4 C30 C35 C34 -16.6(5) . . . . ?
O3 C30 C35 C34 160.8(3) . . . . ?
O4 C30 C35 C36 164.7(3) . . . . ?
O3 C30 C35 C36 -17.9(5) . . . . ?
C4 N2 C6 N5 -0.2(5) . . . . ?
Cd3 N2 C6 N5 169.0(3) . . . . ?
C5 N5 C6 N2 0.6(5) . . . . ?
C18 N5 C6 N2 177.0(4) 1_545 . . . ?
C1 N1 C3 C2 0.2(5) . . . . ?
Cd3 N1 C3 C2 -177.9(3) . . . . ?
C1 N4 C12 C17 131.1(4) . . . . ?
C2 N4 C12 C17 -47.1(6) . . . . ?
C1 N4 C12 C13 -45.7(6) . . . . ?
C2 N4 C12 C13 136.2(5) . . . . ?
C36 C35 C34 C33 -2.6(5) . . . . ?
C30 C35 C34 C33 178.6(4) . . . . ?
C35 C34 C33 O5 179.1(4) . . . . ?
C35 C34 C33 C32 -0.4(6) . . . . ?
N1 C3 C2 N4 0.3(6) . . . . ?
C1 N4 C2 C3 -0.8(6) . . . . ?
C12 N4 C2 C3 177.7(4) . . . . ?
C2 N4 C1 N1 1.0(5) . . . . ?
C12 N4 C1 N1 -177.4(4) . . . . ?
C3 N1 C1 N4 -0.7(4) . . . . ?
Cd3 N1 C1 N4 177.2(3) . . . . ?
C36 C37 C32 C33 0.0(6) . . . . ?
C31 C37 C32 C33 -177.7(3) . . . . ?
C34 C33 C32 C37 1.8(6) . . . . ?
O5 C33 C32 C37 -177.7(3) . . . . ?
C17 C12 C13 C14 5.5(6) . . . . ?
N4 C12 C13 C14 -177.7(4) . . . . ?
C11 N3 C7 C8 0.8(5) . . . . ?
Cd3 N3 C7 C8 -177.6(3) . . . . ?
C9 C8 C7 N3 -0.4(5) . . . . ?
C15 N6 C24 C25 36.2(8) . . . . ?
C21 N6 C24 C25 -136.1(6) . . . . ?
C15 N6 C24 C29 -143.4(5) . . . . ?
C21 N6 C24 C29 44.3(8) . . . . ?
C28 C29 C24 C25 0.5(8) . . . . ?
C28 C29 C24 N6 -179.9(5) . . . . ?
C6 N5 C5 C4 -0.8(5) . . . . ?
C18 N5 C5 C4 -177.1(5) 1_545 . . . ?
C13 C12 C17 C16 -5.6(7) . . . . ?
N4 C12 C17 C16 177.7(4) . . . . ?
C15 C16 C17 C12 2.8(7) . . . . ?
C24 C29 C28 C27 -0.3(8) . . . . ?
C23 C22 C21 C20 -2.0(9) . . . . ?
C23 C22 C21 N6 -179.7(5) . . . . ?
C19 C20 C21 C22 2.5(8) . . . . ?
C19 C20 C21 N6 -179.7(5) . . . . ?
C24 N6 C21 C22 33.3(8) . . . . ?
C15 N6 C21 C22 -138.8(6) . . . . ?
C24 N6 C21 C20 -144.4(5) . . . . ?
C15 N6 C21 C20 43.5(8) . . . . ?
C24 N6 C15 C14 45.8(7) . . . . ?
C21 N6 C15 C14 -141.9(5) . . . . ?
C24 N6 C15 C16 -135.0(5) . . . . ?
C21 N6 C15 C16 37.3(7) . . . . ?
C17 C16 C15 C14 0.1(7) . . . . ?
C17 C16 C15 N6 -179.2(4) . . . . ?
C7 N3 C11 C10 -0.3(6) . . . . ?
Cd3 N3 C11 C10 178.2(4) . . . . ?
C9 C10 C11 N3 -0.7(7) . . . . ?
N6 C24 C25 C26 179.7(5) . . . . ?
C29 C24 C25 C26 -0.7(8) . . . . ?
C27 C26 C25 C24 0.8(8) . . . . ?
C12 C13 C14 C15 -2.6(7) . . . . ?
N6 C15 C14 C13 179.1(4) . . . . ?
C16 C15 C14 C13 -0.1(7) . . . . ?
N5 C5 C4 N2 0.8(5) . . . . ?
C6 N2 C4 C5 -0.4(5) . . . . ?
Cd3 N2 C4 C5 -171.0(3) . . . . ?
C25 C26 C27 C28 -0.6(7) . . . . ?
C25 C26 C27 C9 -176.5(5) . . . 4_755 ?
C29 C28 C27 C26 0.4(7) . . . . ?
C29 C28 C27 C9 176.2(5) . . . 4_755 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.894
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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 1013988'
_audit_update_record             
;
2014-07-15 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Co N6 O7'
_chemical_formula_sum            'C37 H30 Co N6 O7'
_chemical_formula_weight         729.60

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'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  P2ac2ab

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

_cell_length_a                   9.734(5)
_cell_length_b                   18.245(9)
_cell_length_c                   19.123(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3396(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1671
_cell_measurement_theta_min      2.372
_cell_measurement_theta_max      20.752

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1508
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_T_max  0.878
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13176
_diffrn_reflns_av_R_equivalents  0.0998
_diffrn_reflns_av_sigmaI/netI    0.1411
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5839
_reflns_number_gt                3675
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.0603P)²+3.7337P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_number_reflns         5839
_refine_ls_number_parameters     475
_refine_ls_number_restraints     496
_refine_ls_R_factor_all          0.1306
_refine_ls_R_factor_gt           0.0758
_refine_ls_wR_factor_ref         0.1890
_refine_ls_wR_factor_gt          0.1582
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      0.981
_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
O6A O 0.8676(11) 0.6145(7) 0.8367(6) 0.052(4) Uani 0.485(14) 1 d PU A 2
H6AD H 0.7867 0.6316 0.8402 0.062 Uiso 0.485(14) 1 d PR A 2
H6AC H 0.8720 0.5735 0.8577 0.077 Uiso 0.485(14) 1 d PR A 2
C1 C -0.0398(8) 1.1406(4) 1.0357(4) 0.0385(18) Uani 1 1 d U . .
H1 H -0.1141 1.1267 1.0081 0.046 Uiso 1 1 calc R . .
C2 C -0.0534(8) 1.1392(4) 1.1065(4) 0.0444(18) Uani 1 1 d U . .
H2 H -0.1366 1.1248 1.1262 0.053 Uiso 1 1 calc R . .
C3 C 0.0551(8) 1.1589(4) 1.1499(3) 0.0394(16) Uani 1 1 d U . .
C4 C 0.1737(8) 1.1795(4) 1.1171(4) 0.0411(18) Uani 1 1 d U . .
H4 H 0.2497 1.1931 1.1436 0.049 Uiso 1 1 calc R . .
C5 C 0.1817(8) 1.1804(4) 1.0462(4) 0.0378(17) Uani 1 1 d U . .
H5 H 0.2640 1.1951 1.0257 0.045 Uiso 1 1 calc R . .
C6 C 0.0376(9) 1.1568(5) 1.2260(4) 0.0507(19) Uani 1 1 d U . .
C7 C 0.1049(12) 1.2062(4) 1.2691(4) 0.061(3) Uani 1 1 d U . .
H7 H 0.1647 1.2403 1.2495 0.073 Uiso 1 1 calc R . .
C8 C 0.0846(13) 1.2058(4) 1.3408(4) 0.072(3) Uani 1 1 d U . .
H8 H 0.1302 1.2397 1.3687 0.086 Uiso 1 1 calc R . .
C9 C -0.0017(12) 1.1560(5) 1.3709(4) 0.076(3) Uani 1 1 d U . .
C10 C -0.0702(13) 1.1060(5) 1.3298(4) 0.076(3) Uani 1 1 d U . .
H10 H -0.1291 1.0721 1.3504 0.092 Uiso 1 1 calc R . .
C11 C -0.0519(11) 1.1059(5) 1.2578(4) 0.066(3) Uani 1 1 d U . .
H11 H -0.0989 1.0721 1.2304 0.079 Uiso 1 1 calc R . .
C12 C 0.0810(11) 0.9891(4) 0.9388(4) 0.049(2) Uani 1 1 d U . .
H12 H 0.0566 0.9981 0.9850 0.059 Uiso 1 1 calc R . .
C13 C 0.1363(10) 1.0018(4) 0.8324(4) 0.051(2) Uani 1 1 d U . .
H13 H 0.1577 1.0236 0.7898 0.061 Uiso 1 1 calc R . .
C14 C 0.1313(9) 0.9289(5) 0.8429(4) 0.049(2) Uani 1 1 d U . .
H14 H 0.1487 0.8918 0.8108 0.059 Uiso 1 1 calc R . .
C15 C 0.0780(9) 0.8541(4) 0.9488(3) 0.0437(18) Uani 1 1 d U . .
C16 C 0.1294(8) 0.8458(5) 1.0141(3) 0.052(2) Uani 1 1 d U . .
H16 H 0.1766 0.8844 1.0349 0.062 Uiso 1 1 calc R . .
C17 C 0.1127(11) 0.7801(5) 1.0507(4) 0.065(3) Uani 1 1 d U . .
H17 H 0.1477 0.7748 1.0957 0.079 Uiso 1 1 calc R . .
C18 C 0.0429(12) 0.7233(4) 1.0187(4) 0.068(3) Uani 1 1 d U . .
C19 C -0.0078(11) 0.7328(4) 0.9522(4) 0.063(3) Uani 1 1 d U . .
H19 H -0.0550 0.6946 0.9307 0.075 Uiso 1 1 calc R . .
C20 C 0.0099(10) 0.7971(4) 0.9171(4) 0.049(2) Uani 1 1 d U . .
H20 H -0.0239 0.8024 0.8719 0.058 Uiso 1 1 calc R . .
C21 C 0.0370(12) 0.5899(5) 1.0198(4) 0.071(3) Uani 1 1 d U . .
C22 C -0.0518(10) 0.5323(4) 1.0351(4) 0.059(3) Uani 1 1 d U . .
H22 H -0.1166 0.5378 1.0705 0.071 Uiso 1 1 calc R . .
C23 C -0.0452(9) 0.4664(4) 0.9983(3) 0.044(2) Uani 1 1 d U . .
H23 H -0.1062 0.4284 1.0077 0.053 Uiso 1 1 calc R . .
C24 C 0.0550(9) 0.4592(4) 0.9471(3) 0.046(2) Uani 1 1 d U . .
C25 C 0.1481(11) 0.5138(5) 0.9334(4) 0.069(3) Uani 1 1 d U . .
H25 H 0.2159 0.5069 0.8998 0.082 Uiso 1 1 calc R . .
C26 C 0.1407(13) 0.5775(5) 0.9690(5) 0.091(4) Uani 1 1 d U . .
H26 H 0.2049 0.6140 0.9601 0.109 Uiso 1 1 calc R . .
C27 C 0.0601(8) 0.3237(4) 0.9343(3) 0.0354(18) Uani 1 1 d U . .
H27 H 0.0486 0.3132 0.9816 0.042 Uiso 1 1 calc R . .
C28 C 0.0765(9) 0.3849(4) 0.8377(4) 0.0414(18) Uani 1 1 d U . .
H28 H 0.0808 0.4223 0.8048 0.050 Uiso 1 1 calc R . .
C29 C 0.0815(9) 0.3135(4) 0.8255(3) 0.0409(18) Uani 1 1 d U . .
H29 H 0.0889 0.2929 0.7812 0.049 Uiso 1 1 calc RD . .
C30 C 0.3546(9) 1.1568(5) 0.8525(4) 0.0564(19) Uani 1 1 d DU . .
C31 C 0.4742(8) 1.1327(4) 0.8120(4) 0.0377(17) Uani 1 1 d U A .
C32 C 0.4576(7) 1.1006(4) 0.7470(4) 0.050(2) Uani 1 1 d U . .
H32 H 0.3691 1.0932 0.7301 0.060 Uiso 1 1 calc RD A .
C33 C 0.5667(10) 1.0795(5) 0.7067(4) 0.058(2) Uani 1 1 d U A .
C34 C 0.6962(9) 1.0933(5) 0.7326(4) 0.058(2) Uani 1 1 d U . .
H34 H 0.7723 1.0843 0.7046 0.070 Uiso 1 1 calc R A .
C35 C 0.7149(8) 1.1197(5) 0.7982(4) 0.0423(18) Uani 1 1 d U A .
C36 C 0.6058(8) 1.1385(3) 0.8384(3) 0.0319(15) Uani 1 1 d U . .
H36 H 0.6196 1.1552 0.8838 0.038 Uiso 1 1 calc R A .
C37 C 0.8598(9) 1.1357(6) 0.8259(6) 0.079(3) Uani 1 1 d DU . .
Co1 Co 0.08701(10) 1.15818(6) 0.89453(5) 0.0350(3) Uani 1 1 d U . .
N1 N 0.0773(6) 1.1614(3) 1.0041(3) 0.0349(12) Uani 1 1 d U A .
N2 N 0.1057(7) 1.0405(3) 0.8929(3) 0.0465(16) Uani 1 1 d U A .
N3 N 0.0948(8) 0.9219(3) 0.9116(3) 0.0441(16) Uani 1 1 d U . .
N4 N 0.0745(6) 0.2735(3) 0.8864(3) 0.0345(13) Uani 1 1 d U . .
N5 N 0.0635(7) 0.3921(3) 0.9088(3) 0.0358(15) Uani 1 1 d U . .
N9 N 0.0283(11) 0.6567(4) 1.0564(3) 0.085(3) Uani 1 1 d U . .
O1 O 0.8716(7) 1.1482(4) 0.8897(4) 0.092(2) Uani 1 1 d U . .
O2 O 0.9604(13) 1.1545(10) 0.7948(9) 0.104 Uani 0.50 1 d PU . .
O2A O 0.9483(13) 1.1166(8) 0.7808(8) 0.104 Uani 0.50 1 d PDU . .
O3 O 0.2396(6) 1.1580(3) 0.8200(4) 0.0736(16) Uani 1 1 d U A .
O4 O 0.3786(18) 1.1743(13) 0.9155(5) 0.078 Uani 0.52 1 d PDU A 1
O4A O 0.348(2) 1.1681(14) 0.9145(6) 0.084 Uani 0.48 1 d PDU A 2
O5 O 0.5489(10) 1.0480(4) 0.6437(3) 0.114(4) Uani 1 1 d U . .
H5B H 0.5849 1.0752 0.6126 0.171 Uiso 1 1 d R A .
O6B O 0.8534(10) 0.6593(7) 0.8038(5) 0.069(5) Uani 0.515(14) 1 d PU A 1
H6BD H 0.8699 0.6971 0.7794 0.083 Uiso 0.515(14) 1 d PR A 1
H6BC H 0.9114 0.6260 0.7940 0.104 Uiso 0.515(14) 1 d PR A 1
O7B O 0.7705(14) 0.5349(7) 0.8648(6) 0.061(4) Uani 0.515(14) 1 d PU A 1
H7BD H 0.7921 0.5738 0.8429 0.074 Uiso 0.515(14) 1 d PR A 1
H7BC H 0.8232 0.5002 0.8521 0.074 Uiso 0.515(14) 1 d PR A 1
O7A O 0.6805(13) 0.5114(6) 0.8870(6) 0.039(3) Uani 0.485(14) 1 d PU A 2
H7AD H 0.7105 0.5484 0.8649 0.046 Uiso 0.485(14) 1 d PR A 2
H7AC H 0.7201 0.4729 0.8721 0.046 Uiso 0.485(14) 1 d 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
O6A H6AD 0.8500 . ?
O6A H6AC 0.8501 . ?
O6A H6BC 0.9442 . ?
O6A H7BD 1.0512 . ?
C1 N1 1.344(9) . ?
C1 C2 1.362(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.391(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(10) . ?
C3 C6 1.466(9) . ?
C4 C5 1.358(10) . ?
C4 H4 0.9300 . ?
C5 N1 1.342(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(12) . ?
C6 C11 1.411(12) . ?
C7 C8 1.385(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.364(14) . ?
C8 H8 0.9300 . ?
C9 C10 1.376(14) . ?
C9 N9 1.415(10) 4_557 ?
C10 C11 1.388(10) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 N2 1.307(9) . ?
C12 N3 1.339(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.346(11) . ?
C13 N2 1.387(10) . ?
C13 H13 0.9300 . ?
C14 N3 1.365(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.354(10) . ?
C15 C20 1.375(10) . ?
C15 N3 1.436(8) . ?
C16 C17 1.398(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.375(12) . ?
C18 N9 1.419(10) . ?
C19 C20 1.363(10) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.393(12) . ?
C21 N9 1.408(10) . ?
C21 C26 1.419(13) . ?
C22 C23 1.395(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(10) . ?
C23 H23 0.9300 . ?
C24 C25 1.371(11) . ?
C24 N5 1.430(9) . ?
C25 C26 1.349(12) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 N4 1.304(8) . ?
C27 N5 1.341(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.323(9) . ?
C28 N5 1.372(8) . ?
C28 H28 0.9300 . ?
C29 N4 1.376(8) . ?
C29 H29 0.9300 . ?
C30 O4A 1.207(9) . ?
C30 O4 1.268(9) . ?
C30 O3 1.281(10) . ?
C30 C31 1.465(11) . ?
C31 C36 1.381(10) . ?
C31 C32 1.384(10) . ?
C32 C33 1.367(12) . ?
C32 H32 0.9300 . ?
C33 O5 1.346(9) . ?
C33 C34 1.378(13) . ?
C34 C35 1.357(11) . ?
C34 H34 0.9300 . ?
C35 C36 1.354(10) . ?
C35 C37 1.534(12) . ?
C36 H36 0.9300 . ?
C37 O2 1.197(16) . ?
C37 O1 1.247(12) . ?
C37 O2A 1.268(9) . ?
Co1 O3 2.059(5) . ?
Co1 N1 2.099(5) . ?
Co1 O1 2.107(6) 1_455 ?
Co1 N4 2.113(6) 1_565 ?
Co1 N2 2.156(6) . ?
Co1 O2 2.271(17) 1_455 ?
N4 Co1 2.113(6) 1_545 ?
N9 C9 1.415(10) 4_547 ?
O1 Co1 2.107(6) 1_655 ?
O2 O2A 0.75(3) . ?
O2 Co1 2.271(17) 1_655 ?
O5 H5B 0.8498 . ?
O6B H6AD 1.0767 . ?
O6B H6BD 0.8500 . ?
O6B H6BC 0.8498 . ?
O7B H6AC 1.2201 . ?
O7B H7BD 0.8499 . ?
O7B H7BC 0.8498 . ?
O7B H7AD 0.6338 . ?
O7B H7AC 1.2417 . ?
O7A H7AD 0.8499 . ?
O7A H7AC 0.8504 . ?

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
H6AD O6A H6AC 109.5 . . ?
H6AD O6A H6BC 113.8 . . ?
H6AC O6A H6BC 125.5 . . ?
H6AD O6A H7BD 66.6 . . ?
H6AC O6A H7BD 50.3 . . ?
H6BC O6A H7BD 124.7 . . ?
N1 C1 C2 122.3(7) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 121.0(7) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C4 C3 C2 116.1(6) . . ?
C4 C3 C6 124.1(7) . . ?
C2 C3 C6 119.8(7) . . ?
C5 C4 C3 120.7(7) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 123.5(7) . . ?
N1 C5 H5 118.3 . . ?
C4 C5 H5 118.3 . . ?
C7 C6 C11 117.6(7) . . ?
C7 C6 C3 121.2(7) . . ?
C11 C6 C3 121.1(8) . . ?
C8 C7 C6 121.2(9) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C9 C8 C7 120.6(9) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 120.0(8) . . ?
C8 C9 N9 121.4(9) . 4_557 ?
C10 C9 N9 118.5(9) . 4_557 ?
C9 C10 C11 120.3(9) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C10 C11 C6 120.4(9) . . ?
C10 C11 H11 119.8 . . ?
C6 C11 H11 119.8 . . ?
N2 C12 N3 112.2(7) . . ?
N2 C12 H12 123.9 . . ?
N3 C12 H12 123.9 . . ?
C14 C13 N2 111.7(7) . . ?
C14 C13 H13 124.1 . . ?
N2 C13 H13 124.1 . . ?
C13 C14 N3 104.2(7) . . ?
C13 C14 H14 127.9 . . ?
N3 C14 H14 127.9 . . ?
C16 C15 C20 120.1(7) . . ?
C16 C15 N3 120.8(7) . . ?
C20 C15 N3 119.1(6) . . ?
C15 C16 C17 121.0(8) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 H16 119.5 . . ?
C18 C17 C16 118.6(7) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C19 C18 C17 119.4(7) . . ?
C19 C18 N9 122.8(8) . . ?
C17 C18 N9 117.7(8) . . ?
C20 C19 C18 121.3(8) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C15 119.7(7) . . ?
C19 C20 H20 120.2 . . ?
C15 C20 H20 120.2 . . ?
C22 C21 N9 120.8(8) . . ?
C22 C21 C26 117.7(8) . . ?
N9 C21 C26 121.4(8) . . ?
C21 C22 C23 121.0(8) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 118.0(8) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C25 C24 C23 122.1(7) . . ?
C25 C24 N5 119.1(7) . . ?
C23 C24 N5 118.8(7) . . ?
C26 C25 C24 119.6(8) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 121.4(9) . . ?
C25 C26 H26 119.3 . . ?
C21 C26 H26 119.3 . . ?
N4 C27 N5 113.3(6) . . ?
N4 C27 H27 123.4 . . ?
N5 C27 H27 123.4 . . ?
C29 C28 N5 105.8(6) . . ?
C29 C28 H28 127.1 . . ?
N5 C28 H28 127.1 . . ?
C28 C29 N4 111.8(6) . . ?
C28 C29 H29 124.1 . . ?
N4 C29 H29 124.1 . . ?
O4A C30 O4 14.4(16) . . ?
O4A C30 O3 115.4(13) . . ?
O4 C30 O3 128.1(11) . . ?
O4A C30 C31 127.8(14) . . ?
O4 C30 C31 115.5(11) . . ?
O3 C30 C31 116.3(7) . . ?
C36 C31 C32 118.0(6) . . ?
C36 C31 C30 121.4(7) . . ?
C32 C31 C30 120.6(7) . . ?
C33 C32 C31 122.3(7) . . ?
C33 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
O5 C33 C32 121.7(9) . . ?
O5 C33 C34 121.2(8) . . ?
C32 C33 C34 117.1(7) . . ?
C35 C34 C33 121.4(7) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.6(7) . . ?
C36 C35 C37 118.5(8) . . ?
C34 C35 C37 120.7(8) . . ?
C35 C36 C31 120.1(6) . . ?
C35 C36 H36 120.0 . . ?
C31 C36 H36 120.0 . . ?
O2 C37 O1 111.0(13) . . ?
O2 C37 O2A 35.3(13) . . ?
O1 C37 O2A 130.8(11) . . ?
O2 C37 C35 129.5(12) . . ?
O1 C37 C35 117.2(8) . . ?
O2A C37 C35 109.7(11) . . ?
O3 Co1 N1 136.4(3) . . ?
O3 Co1 O1 133.5(3) . 1_455 ?
N1 Co1 O1 90.1(3) . 1_455 ?
O3 Co1 N4 89.6(2) . 1_565 ?
N1 Co1 N4 92.5(2) . 1_565 ?
O1 Co1 N4 91.5(3) 1_455 1_565 ?
O3 Co1 N2 85.8(2) . . ?
N1 Co1 N2 92.7(2) . . ?
O1 Co1 N2 89.9(3) 1_455 . ?
N4 Co1 N2 174.7(2) 1_565 . ?
O3 Co1 O2 79.0(4) . 1_455 ?
N1 Co1 O2 144.6(4) . 1_455 ?
O1 Co1 O2 54.6(4) 1_455 1_455 ?
N4 Co1 O2 86.4(5) 1_565 1_455 ?
N2 Co1 O2 90.2(5) . 1_455 ?
C5 N1 C1 116.5(6) . . ?
C5 N1 Co1 124.9(5) . . ?
C1 N1 Co1 118.6(5) . . ?
C12 N2 C13 103.6(6) . . ?
C12 N2 Co1 133.6(6) . . ?
C13 N2 Co1 122.5(5) . . ?
C12 N3 C14 108.3(6) . . ?
C12 N3 C15 125.7(6) . . ?
C14 N3 C15 126.0(6) . . ?
C27 N4 C29 103.1(6) . . ?
C27 N4 Co1 130.9(5) . 1_545 ?
C29 N4 Co1 126.0(5) . 1_545 ?
C27 N5 C28 105.9(6) . . ?
C27 N5 C24 127.5(5) . . ?
C28 N5 C24 126.6(6) . . ?
C21 N9 C9 119.5(7) . 4_547 ?
C21 N9 C18 118.8(6) . . ?
C9 N9 C18 121.7(7) 4_547 . ?
C37 O1 Co1 98.7(6) . 1_655 ?
O2A O2 C37 77.5(13) . . ?
O2A O2 Co1 114.3(19) . 1_655 ?
C37 O2 Co1 92.0(11) . 1_655 ?
O2 O2A C37 67.2(16) . . ?
C30 O3 Co1 107.2(6) . . ?
C33 O5 H5B 108.8 . . ?
H6AD O6B H6BD 148.3 . . ?
H6AD O6B H6BC 102.0 . . ?
H6BD O6B H6BC 109.5 . . ?
H6AC O7B H7BD 42.7 . . ?
H6AC O7B H7BC 84.8 . . ?
H7BD O7B H7BC 109.5 . . ?
H6AC O7B H7AD 121.5 . . ?
H7BD O7B H7AD 84.5 . . ?
H7BC O7B H7AD 147.8 . . ?
H6AC O7B H7AC 149.1 . . ?
H7BD O7B H7AC 156.1 . . ?
H7BC O7B H7AC 65.9 . . ?
H7AD O7B H7AC 89.4 . . ?
H7AD O7A H7AC 109.5 . . ?

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 C3 -0.5(11) . . . . ?
C1 C2 C3 C4 0.2(10) . . . . ?
C1 C2 C3 C6 180.0(6) . . . . ?
C2 C3 C4 C5 0.2(10) . . . . ?
C6 C3 C4 C5 -179.6(7) . . . . ?
C3 C4 C5 N1 -0.3(11) . . . . ?
C4 C3 C6 C7 32.5(11) . . . . ?
C2 C3 C6 C7 -147.3(8) . . . . ?
C4 C3 C6 C11 -149.5(8) . . . . ?
C2 C3 C6 C11 30.7(11) . . . . ?
C11 C6 C7 C8 -0.2(14) . . . . ?
C3 C6 C7 C8 177.8(8) . . . . ?
C6 C7 C8 C9 0.6(15) . . . . ?
C7 C8 C9 C10 -0.4(16) . . . . ?
C7 C8 C9 N9 -177.3(9) . . . 4_557 ?
C8 C9 C10 C11 0.0(16) . . . . ?
N9 C9 C10 C11 176.9(9) 4_557 . . . ?
C9 C10 C11 C6 0.3(15) . . . . ?
C7 C6 C11 C10 -0.2(13) . . . . ?
C3 C6 C11 C10 -178.2(8) . . . . ?
N2 C13 C14 N3 0.8(10) . . . . ?
C20 C15 C16 C17 -1.0(14) . . . . ?
N3 C15 C16 C17 179.6(8) . . . . ?
C15 C16 C17 C18 0.3(15) . . . . ?
C16 C17 C18 C19 0.0(15) . . . . ?
C16 C17 C18 N9 179.3(9) . . . . ?
C17 C18 C19 C20 0.3(15) . . . . ?
N9 C18 C19 C20 -179.0(10) . . . . ?
C18 C19 C20 C15 -0.9(15) . . . . ?
C16 C15 C20 C19 1.2(14) . . . . ?
N3 C15 C20 C19 -179.4(8) . . . . ?
N9 C21 C22 C23 178.9(9) . . . . ?
C26 C21 C22 C23 -4.5(16) . . . . ?
C21 C22 C23 C24 1.8(14) . . . . ?
C22 C23 C24 C25 1.6(13) . . . . ?
C22 C23 C24 N5 180.0(7) . . . . ?
C23 C24 C25 C26 -1.9(16) . . . . ?
N5 C24 C25 C26 179.7(9) . . . . ?
C24 C25 C26 C21 -1.0(18) . . . . ?
C22 C21 C26 C25 4.2(18) . . . . ?
N9 C21 C26 C25 -179.3(11) . . . . ?
N5 C28 C29 N4 -1.0(11) . . . . ?
O4A C30 C31 C36 -17(2) . . . . ?
O4 C30 C31 C36 -8.4(15) . . . . ?
O3 C30 C31 C36 171.3(7) . . . . ?
O4A C30 C31 C32 159.9(17) . . . . ?
O4 C30 C31 C32 168.9(13) . . . . ?
O3 C30 C31 C32 -11.4(12) . . . . ?
C36 C31 C32 C33 -4.7(12) . . . . ?
C30 C31 C32 C33 178.0(8) . . . . ?
C31 C32 C33 O5 179.6(8) . . . . ?
C31 C32 C33 C34 -1.7(13) . . . . ?
O5 C33 C34 C35 -174.8(8) . . . . ?
C32 C33 C34 C35 6.6(14) . . . . ?
C33 C34 C35 C36 -4.9(13) . . . . ?
C33 C34 C35 C37 -179.2(9) . . . . ?
C34 C35 C36 C31 -1.8(11) . . . . ?
C37 C35 C36 C31 172.6(7) . . . . ?
C32 C31 C36 C35 6.4(10) . . . . ?
C30 C31 C36 C35 -176.2(7) . . . . ?
C36 C35 C37 O2 -143.9(17) . . . . ?
C34 C35 C37 O2 30(2) . . . . ?
C36 C35 C37 O1 17.1(12) . . . . ?
C34 C35 C37 O1 -168.5(9) . . . . ?
C36 C35 C37 O2A -178.1(9) . . . . ?
C34 C35 C37 O2A -3.7(13) . . . . ?
C4 C5 N1 C1 0.0(10) . . . . ?
C4 C5 N1 Co1 -177.6(5) . . . . ?
C2 C1 N1 C5 0.4(10) . . . . ?
C2 C1 N1 Co1 178.2(5) . . . . ?
O3 Co1 N1 C5 15.7(8) . . . . ?
O1 Co1 N1 C5 -167.7(6) 1_455 . . . ?
N4 Co1 N1 C5 -76.3(6) 1_565 . . . ?
N2 Co1 N1 C5 102.4(6) . . . . ?
O2 Co1 N1 C5 -163.5(9) 1_455 . . . ?
O3 Co1 N1 C1 -161.9(5) . . . . ?
O1 Co1 N1 C1 14.7(6) 1_455 . . . ?
N4 Co1 N1 C1 106.2(6) 1_565 . . . ?
N2 Co1 N1 C1 -75.1(6) . . . . ?
O2 Co1 N1 C1 19.0(10) 1_455 . . . ?
N3 C12 N2 C13 0.4(11) . . . . ?
N3 C12 N2 Co1 173.5(6) . . . . ?
C14 C13 N2 C12 -0.8(11) . . . . ?
C14 C13 N2 Co1 -174.8(6) . . . . ?
O3 Co1 N2 C12 153.6(9) . . . . ?
N1 Co1 N2 C12 17.3(9) . . . . ?
O1 Co1 N2 C12 -72.8(9) 1_455 . . . ?
N4 Co1 N2 C12 -177(2) 1_565 . . . ?
O2 Co1 N2 C12 -127.4(9) 1_455 . . . ?
O3 Co1 N2 C13 -34.4(7) . . . . ?
N1 Co1 N2 C13 -170.7(6) . . . . ?
O1 Co1 N2 C13 99.2(7) 1_455 . . . ?
N4 Co1 N2 C13 -5(3) 1_565 . . . ?
O2 Co1 N2 C13 44.6(7) 1_455 . . . ?
N2 C12 N3 C14 0.0(11) . . . . ?
N2 C12 N3 C15 178.4(8) . . . . ?
C13 C14 N3 C12 -0.5(10) . . . . ?
C13 C14 N3 C15 -178.8(8) . . . . ?
C16 C15 N3 C12 -42.0(14) . . . . ?
C20 C15 N3 C12 138.6(9) . . . . ?
C16 C15 N3 C14 136.0(9) . . . . ?
C20 C15 N3 C14 -43.4(14) . . . . ?
N5 C27 N4 C29 -2.7(8) . . . . ?
N5 C27 N4 Co1 176.8(5) . . . 1_545 ?
C28 C29 N4 C27 2.2(10) . . . . ?
C28 C29 N4 Co1 -177.3(6) . . . 1_545 ?
N4 C27 N5 C28 2.2(9) . . . . ?
N4 C27 N5 C24 -177.9(8) . . . . ?
C29 C28 N5 C27 -0.7(10) . . . . ?
C29 C28 N5 C24 179.4(8) . . . . ?
C25 C24 N5 C27 132.2(9) . . . . ?
C23 C24 N5 C27 -46.3(12) . . . . ?
C25 C24 N5 C28 -48.0(13) . . . . ?
C23 C24 N5 C28 133.6(9) . . . . ?
C22 C21 N9 C9 39.2(16) . . . 4_547 ?
C26 C21 N9 C9 -137.2(11) . . . 4_547 ?
C22 C21 N9 C18 -139.0(11) . . . . ?
C26 C21 N9 C18 44.5(16) . . . . ?
C19 C18 N9 C21 36.7(15) . . . . ?
C17 C18 N9 C21 -142.6(11) . . . . ?
C19 C18 N9 C9 -141.5(10) . . . 4_547 ?
C17 C18 N9 C9 39.2(15) . . . 4_547 ?
O2 C37 O1 Co1 -19.1(13) . . . 1_655 ?
O2A C37 O1 Co1 15.5(15) . . . 1_655 ?
C35 C37 O1 Co1 176.5(7) . . . 1_655 ?
O1 C37 O2 O2A 132(2) . . . . ?
C35 C37 O2 O2A -66(2) . . . . ?
O1 C37 O2 Co1 17.5(12) . . . 1_655 ?
O2A C37 O2 Co1 -114.5(19) . . . 1_655 ?
C35 C37 O2 Co1 179.4(12) . . . 1_655 ?
Co1 O2 O2A C37 86.5(13) 1_655 . . . ?
O1 C37 O2A O2 -66(2) . . . . ?
C35 C37 O2A O2 131.4(18) . . . . ?
O4A C30 O3 Co1 -11.6(17) . . . . ?
O4 C30 O3 Co1 -19.6(16) . . . . ?
C31 C30 O3 Co1 160.8(5) . . . . ?
N1 Co1 O3 C30 3.2(7) . . . . ?
O1 Co1 O3 C30 -172.1(5) 1_455 . . . ?
N4 Co1 O3 C30 96.3(6) 1_565 . . . ?
N2 Co1 O3 C30 -86.3(6) . . . . ?
O2 Co1 O3 C30 -177.3(8) 1_455 . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.082
####################################################################### 
# 
# 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_2345
_database_code_depnum_ccdc_archive 'CCDC 1013989'
_audit_update_record             
;
2014-11-09 deposited with the CCDC.
2015-02-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C82 H88 Cd2 N10 O14'
_chemical_formula_sum            'C82 H88 Cd2 N10 O14'
_chemical_formula_weight         1662.42
_chemical_absolute_configuration ad

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           Triclinic
_symmetry_space_group_name_H-M   P1
_symmetry_space_group_name_Hall  P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   10.971(3)
_cell_length_b                   12.137(3)
_cell_length_c                   15.696(4)
_cell_angle_alpha                89.991(2)
_cell_angle_beta                 90.030(1)
_cell_angle_gamma                112.009(3)
_cell_volume                     1937.8(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.227
_cell_measurement_theta_max      27.688

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             858
_exptl_absorpt_coefficient_mu    0.620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_T_max  0.841
_exptl_absorpt_process_details   ?

_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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9757
_diffrn_reflns_av_R_equivalents  0.1146
_diffrn_reflns_av_sigmaI/netI    0.0569
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8167
_reflns_number_gt                7884
_reflns_threshold_expression     >2sigma(I)

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

_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)+(0.1662P)²+0.0000P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_number_reflns         8167
_refine_ls_number_parameters     959
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0716
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1853
_refine_ls_wR_factor_gt          0.1836
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.063
_refine_ls_shift/su_mean         0.007

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 -0.4620(6) -0.5427(5) 1.4129(4) 0.0569(17) Uani 1 1 d . . .
H1 H -0.5214 -0.6180 1.4274 0.068 Uiso 1 1 calc R . .
C2 C -0.3894(6) -0.5182(6) 1.3418(4) 0.0552(16) Uani 1 1 d . . .
H2 H -0.3864 -0.5710 1.2997 0.066 Uiso 1 1 calc R . .
C3 C -0.3535(5) -0.3572(5) 1.4192(4) 0.0504(14) Uani 1 1 d . . .
H3 H -0.3198 -0.2783 1.4367 0.060 Uiso 1 1 calc R . .
C4 C -0.1473(6) -0.3694(5) 1.2437(4) 0.0493(14) Uani 1 1 d . . .
H4 H -0.1562 -0.4477 1.2533 0.059 Uiso 1 1 calc R . .
C5 C -0.2267(5) -0.3250(5) 1.2846(3) 0.0467(13) Uani 1 1 d . . .
C6 C -0.2168(6) -0.2084(6) 1.2693(4) 0.0579(16) Uani 1 1 d . . .
H6 H -0.2733 -0.1789 1.2967 0.069 Uiso 1 1 calc R . .
C7 C -0.1233(6) -0.1372(6) 1.2135(4) 0.0541(15) Uani 1 1 d . . .
H7 H -0.1151 -0.0591 1.2040 0.065 Uiso 1 1 calc R . .
C8 C -0.0407(5) -0.1843(5) 1.1712(4) 0.0479(13) Uani 1 1 d . . .
C9 C -0.0514(6) -0.2987(5) 1.1868(4) 0.0540(15) Uani 1 1 d . . .
H9 H 0.0046 -0.3293 1.1598 0.065 Uiso 1 1 calc R . .
C10 C 0.1174(6) -0.1516(5) 1.0535(4) 0.0544(15) Uani 1 1 d . . .
C11 C 0.0401(6) -0.2447(6) 0.9994(4) 0.0585(17) Uani 1 1 d . . .
H11 H -0.0505 -0.2790 1.0068 0.070 Uiso 1 1 calc R . .
C12 C 0.0999(7) -0.2842(6) 0.9356(4) 0.0581(16) Uani 1 1 d . . .
H12 H 0.0485 -0.3445 0.8996 0.070 Uiso 1 1 calc R . .
C13 C 0.2378(6) -0.2350(5) 0.9237(3) 0.0508(14) Uani 1 1 d . . .
C14 C 0.3098(6) -0.1439(6) 0.9786(4) 0.0561(15) Uani 1 1 d . . .
H14 H 0.4005 -0.1093 0.9719 0.067 Uiso 1 1 calc R . .
C15 C 0.2522(6) -0.1037(6) 1.0415(4) 0.0567(16) Uani 1 1 d . . .
H15 H 0.3041 -0.0431 1.0771 0.068 Uiso 1 1 calc R . .
C16 C 0.2995(7) -0.2753(5) 0.8546(4) 0.0571(15) Uani 1 1 d . . .
C17 C 0.2621(8) -0.3911(6) 0.8301(5) 0.075(2) Uani 1 1 d . . .
H17 H 0.1949 -0.4495 0.8594 0.090 Uiso 1 1 calc R . .
C18 C 0.3224(9) -0.4232(6) 0.7626(6) 0.082(2) Uani 1 1 d . . .
H18 H 0.2950 -0.5034 0.7489 0.099 Uiso 1 1 calc R . .
C19 C 0.4616(8) -0.2336(7) 0.7452(5) 0.074(2) Uani 1 1 d . . .
H19 H 0.5342 -0.1789 0.7176 0.089 Uiso 1 1 calc R . .
C20 C 0.4071(8) -0.1959(6) 0.8110(5) 0.074(2) Uani 1 1 d . . .
H20 H 0.4418 -0.1164 0.8271 0.089 Uiso 1 1 calc R . .
C21 C 0.1061(6) 0.0181(5) 1.1293(4) 0.0495(14) Uani 1 1 d . . .
C22 C 0.1615(7) 0.0701(6) 1.2060(4) 0.0622(17) Uani 1 1 d . . .
H22 H 0.1698 0.0223 1.2502 0.075 Uiso 1 1 calc R . .
C23 C 0.2045(7) 0.1919(6) 1.2178(4) 0.0629(18) Uani 1 1 d . . .
H23 H 0.2414 0.2245 1.2697 0.075 Uiso 1 1 calc R . .
C24 C 0.1935(5) 0.2666(6) 1.1530(4) 0.0509(14) Uani 1 1 d . . .
C25 C 0.1384(6) 0.2111(6) 1.0762(4) 0.0578(17) Uani 1 1 d . . .
H25 H 0.1308 0.2581 1.0313 0.069 Uiso 1 1 calc R . .
C26 C 0.0959(7) 0.0922(6) 1.0648(4) 0.0595(17) Uani 1 1 d . . .
H26 H 0.0591 0.0596 1.0128 0.071 Uiso 1 1 calc R . .
C27 C 0.2398(5) 0.3953(5) 1.1640(4) 0.0504(14) Uani 1 1 d . . .
C28 C 0.3119(7) 0.4506(7) 1.2351(6) 0.075(2) Uani 1 1 d . . .
H28 H 0.3290 0.4052 1.2777 0.090 Uiso 1 1 calc R . .
C29 C 0.3596(8) 0.5760(7) 1.2431(6) 0.077(2) Uani 1 1 d . . .
H29 H 0.4094 0.6105 1.2909 0.093 Uiso 1 1 calc R . .
C30 C 0.2634(10) 0.5932(7) 1.1208(6) 0.090(3) Uani 1 1 d . . .
H30 H 0.2440 0.6411 1.0810 0.109 Uiso 1 1 calc R . .
C31 C 0.2118(9) 0.4694(7) 1.1062(5) 0.077(2) Uani 1 1 d . . .
H31 H 0.1598 0.4379 1.0587 0.092 Uiso 1 1 calc R . .
C32 C 0.2488(6) -0.3915(6) 0.5148(6) 0.0664(18) Uani 1 1 d . . .
C33 C 0.1404(7) -0.3625(6) 0.4659(5) 0.0701(18) Uani 1 1 d . . .
C34 C 0.0363(9) -0.4743(9) 0.4383(9) 0.128(3) Uani 1 1 d . . .
H34A H 0.0549 -0.4934 0.3817 0.193 Uiso 1 1 calc R . .
H34B H -0.0469 -0.4651 0.4388 0.193 Uiso 1 1 calc R . .
H34C H 0.0330 -0.5371 0.4765 0.193 Uiso 1 1 calc R . .
C35 C 0.1919(7) -0.2890(8) 0.3857(5) 0.085 Uani 1 1 d . . .
H35A H 0.2873 -0.2560 0.3862 0.102 Uiso 1 1 calc R . .
H35B H 0.1631 -0.3390 0.3357 0.102 Uiso 1 1 calc R . .
C36 C 0.1409(7) -0.1911(6) 0.3827(5) 0.0692(19) Uani 1 1 d . . .
H36A H 0.1027 -0.1881 0.3274 0.083 Uiso 1 1 calc R . .
H36B H 0.2107 -0.1150 0.3938 0.083 Uiso 1 1 calc R . .
C37 C 0.0382(5) -0.2210(5) 0.4512(4) 0.0529(14) Uani 1 1 d . . .
H37 H -0.0427 -0.2804 0.4281 0.063 Uiso 1 1 calc R . .
C38 C 0.0892(5) -0.2823(5) 0.5225(4) 0.0549(14) Uani 1 1 d . . .
C39 C -0.0204(8) -0.3534(7) 0.5802(7) 0.087(3) Uani 1 1 d . . .
H39A H 0.0104 -0.3987 0.6188 0.130 Uiso 1 1 calc R . .
H39B H -0.0917 -0.4064 0.5469 0.130 Uiso 1 1 calc R . .
H39C H -0.0503 -0.3009 0.6121 0.130 Uiso 1 1 calc R . .
C40 C 0.2005(7) -0.1875(8) 0.5737(5) 0.0667(18) Uani 1 1 d . . .
H40A H 0.1664 -0.1344 0.6010 0.100 Uiso 1 1 calc R . .
H40B H 0.2703 -0.1434 0.5357 0.100 Uiso 1 1 calc R . .
H40C H 0.2336 -0.2262 0.6160 0.100 Uiso 1 1 calc R . .
C41 C 0.0060(5) -0.1154(5) 0.4819(4) 0.0499(13) Uani 1 1 d . . .
C42 C -0.2471(5) 0.1191(5) 0.6202(5) 0.0605(18) Uani 1 1 d . . .
C43 C -0.3604(5) 0.1417(5) 0.6619(4) 0.0512(14) Uani 1 1 d . . .
C44 C -0.3552(8) 0.1112(8) 0.7585(6) 0.088(2) Uani 1 1 d . . .
H44A H -0.3962 0.0268 0.7664 0.132 Uiso 1 1 calc R . .
H44B H -0.4009 0.1502 0.7915 0.132 Uiso 1 1 calc R . .
H44C H -0.2652 0.1379 0.7768 0.132 Uiso 1 1 calc R . .
C45 C -0.3552(5) 0.2730(5) 0.6521(6) 0.0632(19) Uani 1 1 d . . .
C46 C -0.3245(6) 0.3150(7) 0.5602(7) 0.091(2) Uani 1 1 d . . .
H46A H -0.3366 0.3887 0.5529 0.137 Uiso 1 1 calc R . .
H46B H -0.3824 0.2564 0.5225 0.137 Uiso 1 1 calc R . .
H46C H -0.2350 0.3263 0.5473 0.137 Uiso 1 1 calc R . .
C47 C -0.2579(10) 0.3659(8) 0.7101(11) 0.117(4) Uani 1 1 d . . .
H47A H -0.1717 0.3644 0.7026 0.175 Uiso 1 1 calc R . .
H47B H -0.2845 0.3482 0.7684 0.175 Uiso 1 1 calc R . .
H47C H -0.2564 0.4433 0.6958 0.175 Uiso 1 1 calc R . .
C48 C -0.4989(5) 0.2558(5) 0.6751(5) 0.0666(17) Uani 1 1 d . . .
H48 H -0.5043 0.2603 0.7372 0.080 Uiso 1 1 calc R . .
C49 C -0.5347(6) 0.3560(7) 0.6371(7) 0.104(2) Uani 1 1 d U . .
C50 C -0.5848(6) 0.1307(7) 0.6483(6) 0.068(2) Uani 1 1 d . . .
H50A H -0.6395 0.1331 0.6003 0.081 Uiso 1 1 calc R . .
H50B H -0.6415 0.0894 0.6949 0.081 Uiso 1 1 calc R . .
C51 C -0.4946(5) 0.0671(5) 0.6236(5) 0.0612(18) Uani 1 1 d . . .
H51A H -0.4886 0.0627 0.5621 0.073 Uiso 1 1 calc R . .
H51B H -0.5268 -0.0129 0.6466 0.073 Uiso 1 1 calc R . .
C52 C 0.0226(6) -0.0512(6) 0.7178(4) 0.0517(16) Uani 1 1 d . . .
H52 H -0.0309 -0.1281 0.7022 0.062 Uiso 1 1 calc R . .
C53 C 0.0997(6) -0.0216(5) 0.7893(4) 0.0516(14) Uani 1 1 d . . .
H53 H 0.1085 -0.0735 0.8302 0.062 Uiso 1 1 calc R . .
C54 C 0.1203(5) 0.1373(5) 0.7161(4) 0.0488(13) Uani 1 1 d . . .
H54 H 0.1495 0.2167 0.6999 0.059 Uiso 1 1 calc R . .
C55 C 0.3461(6) 0.1281(5) 0.8823(4) 0.0547(14) Uani 1 1 d . . .
H55 H 0.3393 0.0508 0.8710 0.066 Uiso 1 1 calc R . .
C56 C 0.2565(6) 0.1712(5) 0.8473(3) 0.0463(13) Uani 1 1 d . . .
C57 C 0.4461(6) 0.2014(5) 0.9343(4) 0.0552(14) Uani 1 1 d . . .
H57 H 0.5049 0.1715 0.9584 0.066 Uiso 1 1 calc R . .
C58 C 0.4610(6) 0.3179(5) 0.9513(3) 0.0518(14) Uani 1 1 d . . .
C59 C 0.3651(6) 0.3565(6) 0.9159(4) 0.0547(15) Uani 1 1 d . . .
H59 H 0.3690 0.4327 0.9281 0.066 Uiso 1 1 calc R . .
C60 C 0.2670(5) 0.2850(5) 0.8644(4) 0.0464(13) Uani 1 1 d . . .
H60 H 0.2070 0.3138 0.8407 0.056 Uiso 1 1 calc R . .
C61 C 0.6090(7) 0.5896(6) 1.0615(4) 0.0601(18) Uani 1 1 d . . .
H61 H 0.5846 0.5544 1.1147 0.072 Uiso 1 1 calc R . .
C62 C 0.6076(6) 0.5194(5) 0.9911(4) 0.0531(15) Uani 1 1 d . . .
C63 C 0.6403(7) 0.5714(6) 0.9125(4) 0.0638(18) Uani 1 1 d . . .
H63 H 0.6375 0.5251 0.8648 0.077 Uiso 1 1 calc R . .
C64 C 0.6773(7) 0.6922(6) 0.9047(4) 0.0599(17) Uani 1 1 d . . .
H64 H 0.6984 0.7260 0.8509 0.072 Uiso 1 1 calc R . .
C65 C 0.6846(6) 0.7659(5) 0.9737(4) 0.0491(14) Uani 1 1 d . . .
C66 C 0.6461(6) 0.7109(6) 1.0531(4) 0.0547(16) Uani 1 1 d . . .
H66 H 0.6456 0.7566 1.1005 0.066 Uiso 1 1 calc R . .
C67 C 0.7303(5) 0.8966(5) 0.9653(4) 0.0475(14) Uani 1 1 d . . .
C68 C 0.6961(7) 0.9674(7) 1.0224(5) 0.0621(18) Uani 1 1 d . . .
H68 H 0.6392 0.9331 1.0673 0.075 Uiso 1 1 calc R . .
C69 C 0.7474(8) 1.0891(7) 1.0119(6) 0.072(2) Uani 1 1 d . . .
H69 H 0.7230 1.1350 1.0507 0.087 Uiso 1 1 calc R . .
C70 C 0.8604(7) 1.0783(6) 0.8967(5) 0.0670(19) Uani 1 1 d . . .
H70 H 0.9174 1.1156 0.8526 0.080 Uiso 1 1 calc R . .
C71 C 0.8153(6) 0.9556(6) 0.9003(5) 0.0614(17) Uani 1 1 d . . .
H71 H 0.8415 0.9132 0.8596 0.074 Uiso 1 1 calc R . .
C72 C 0.6186(6) 0.3479(5) 1.0692(4) 0.0520(15) Uani 1 1 d . . .
C73 C 0.7548(7) 0.3915(6) 1.0797(5) 0.0615(18) Uani 1 1 d . . .
H73 H 0.8089 0.4478 1.0420 0.074 Uiso 1 1 calc R . .
C74 C 0.5399(6) 0.2626(6) 1.1236(4) 0.0571(16) Uani 1 1 d . . .
H74 H 0.4491 0.2340 1.1170 0.068 Uiso 1 1 calc R . .
C75 C 0.5943(7) 0.2188(6) 1.1878(4) 0.0615(17) Uani 1 1 d . . .
H75 H 0.5393 0.1592 1.2230 0.074 Uiso 1 1 calc R . .
C76 C 0.8090(6) 0.3508(6) 1.1462(5) 0.0619(17) Uani 1 1 d . . .
H76 H 0.8995 0.3826 1.1549 0.074 Uiso 1 1 calc R . .
C77 C 0.7274(6) 0.2607(5) 1.2015(4) 0.0554(15) Uani 1 1 d . . .
C78 C 0.7820(6) 0.2143(5) 1.2725(4) 0.0662(17) Uani 1 1 d DU . .
C79 C 0.6967(7) 0.1650(11) 1.3483(6) 0.115 Uani 1 1 d DU . .
H79 H 0.6103 0.1606 1.3495 0.138 Uiso 1 1 calc R . .
C80 C 0.7492(11) 0.1262(13) 1.4163(8) 0.127(4) Uani 1 1 d DU . .
H80 H 0.6988 0.0984 1.4650 0.153 Uiso 1 1 calc R . .
N9 N 0.8793(6) 0.1279(6) 1.4129(4) 0.0958(17) Uani 1 1 d DU . .
C81 C 0.9517(9) 0.1843(11) 1.3540(6) 0.129 Uani 1 1 d DU . .
H81 H 1.0414 0.2005 1.3576 0.155 Uiso 1 1 calc R . .
C82 C 0.9045(7) 0.2242(9) 1.2832(6) 0.118 Uani 1 1 d DU . .
H82 H 0.9641 0.2607 1.2401 0.142 Uiso 1 1 calc R . .
Cd1 Cd -0.04420(3) 0.07657(3) 0.54145(2) 0.05026(10) Uani 1 1 d . . .
Cd2 Cd 0.46696(3) -0.41938(3) 0.58775(2) 0.04892(10) Uani 1 1 d . . .
N1 N 0.0585(6) -0.1081(5) 1.1180(4) 0.0600(14) Uani 1 1 d . . .
N2 N -0.4378(4) -0.4420(5) 1.4622(3) 0.0496(12) Uani 1 1 d . . .
N3 N -0.3195(5) -0.3964(4) 1.3452(3) 0.0498(12) Uani 1 1 d . . .
N4 N 0.4140(6) -0.3486(5) 0.7178(4) 0.0656(14) Uani 1 1 d . . .
N5 N 0.3373(7) 0.6464(6) 1.1866(5) 0.081(2) Uani 1 1 d . . .
N6 N 0.0361(4) 0.0503(4) 0.6722(3) 0.0482(11) Uani 1 1 d . . .
N7 N 0.1604(4) 0.0980(4) 0.7886(3) 0.0444(11) Uani 1 1 d . . .
N8 N 0.5637(6) 0.3936(5) 1.0021(3) 0.0624(14) Uani 1 1 d . . .
N10 N 0.8301(6) 1.1449(6) 0.9494(4) 0.0710(18) Uani 1 1 d . . .
O1 O -0.4836(8) 0.4555(6) 0.6696(5) 0.142(2) Uani 1 1 d U . .
O2 O -0.6174(5) 0.3322(6) 0.5763(6) 0.148(2) Uani 1 1 d . . .
O3 O -0.1362(4) 0.1948(4) 0.6175(4) 0.0727(15) Uani 1 1 d . . .
O4 O -0.2721(4) 0.0181(4) 0.5883(5) 0.0809(18) Uani 1 1 d . . .
O5 O -0.1008(4) -0.1348(4) 0.5185(4) 0.0647(13) Uani 1 1 d . . .
O6 O 0.0858(5) -0.0111(4) 0.4710(4) 0.0644(13) Uani 1 1 d . . .
O7 O 0.2180(5) -0.4839(5) 0.5569(5) 0.085 Uani 1 1 d . . .
O8 O 0.3656(5) -0.3196(5) 0.5090(4) 0.0793(14) Uani 1 1 d . . .
O9 O 0.1369(5) 0.2622(5) 0.5283(4) 0.0773(16) Uani 1 1 d . . .
H9A H 0.1147 0.3173 0.5478 0.116 Uiso 1 1 d R . .
H9B H 0.2020 0.2597 0.5565 0.116 Uiso 1 1 d R . .
O10 O 0.6680(5) -0.2385(6) 0.6049(4) 0.0808(17) Uani 1 1 d . . .
H10A H 0.7331 -0.2584 0.6151 0.121 Uiso 1 1 d R . .
H10B H 0.6823 -0.1977 0.5593 0.121 Uiso 1 1 d R . .
O11 O 0.0578(8) 0.3763(7) 0.7138(6) 0.117(3) Uani 1 1 d . . .
H11D H -0.0009 0.3221 0.6859 0.140 Uiso 1 1 d R . .
H11C H 0.1153 0.4209 0.6797 0.175 Uiso 1 1 d R . .
O12 O 0.9855(9) 0.3923(8) 0.9037(8) 0.146(4) Uani 1 1 d . . .
H12A H 0.9881 0.3492 0.8616 0.220 Uiso 1 1 d R . .
H12C H 0.9732 0.3518 0.9493 0.220 Uiso 1 1 d R . .
O13 O 0.3261(12) 0.1522(10) 0.4122(6) 0.162(5) Uani 1 1 d . . .
H13D H 0.2528 0.1029 0.4301 0.194 Uiso 1 1 d R . .
H13C H 0.3708 0.1912 0.4541 0.243 Uiso 1 1 d R . .
O14 O 0.5528(11) 0.8826(9) 0.4350(9) 0.082(3) Uani 0.50 1 d P . .
H14A H 0.5201 0.8344 0.3942 0.122 Uiso 1 1 d R . .
H14B H 0.5062 0.9240 0.4435 0.122 Uiso 1 1 d R . .
O15 O 0.4930(13) 0.8903(10) 0.2028(11) 0.106(5) Uani 0.50 1 d P . .
H15D H 0.4509 0.8261 0.2292 0.127 Uiso 1 1 d R . .
H15C H 0.5210 0.9472 0.2383 0.159 Uiso 1 1 d 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
C1 C2 1.337(9) . ?
C1 N2 1.386(9) . ?
C1 H1 0.9300 . ?
C2 N3 1.389(8) . ?
C2 H2 0.9300 . ?
C3 N2 1.287(7) . ?
C3 N3 1.359(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.347(9) . ?
C4 C9 1.401(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.398(9) . ?
C5 N3 1.425(7) . ?
C6 C7 1.378(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.407(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.371(9) . ?
C8 N1 1.408(7) . ?
C9 H9 0.9300 . ?
C10 C15 1.384(9) . ?
C10 N1 1.405(9) . ?
C10 C11 1.414(9) . ?
C11 C12 1.378(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.416(9) . ?
C12 H12 0.9300 . ?
C13 C14 1.391(9) . ?
C13 C16 1.456(9) . ?
C14 C15 1.358(10) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.364(10) . ?
C16 C20 1.392(9) . ?
C17 C18 1.380(12) . ?
C17 H17 0.9300 . ?
C18 N4 1.281(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.356(12) . ?
C19 N4 1.364(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.386(9) . ?
C21 C22 1.390(9) . ?
C21 N1 1.432(8) . ?
C22 C23 1.385(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.398(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.402(9) . ?
C24 C27 1.460(9) . ?
C25 C26 1.352(10) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.387(10) . ?
C27 C31 1.390(11) . ?
C28 C29 1.417(11) . ?
C28 H28 0.9300 . ?
C29 N5 1.317(12) . ?
C29 H29 0.9300 . ?
C30 N5 1.322(12) . ?
C30 C31 1.412(12) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 O7 1.235(9) . ?
C32 O8 1.255(7) . ?
C32 C33 1.562(10) . ?
C33 C34 1.474(11) . ?
C33 C35 1.524(11) . ?
C33 C38 1.568(10) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.492(11) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.500(10) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 C41 1.529(9) . ?
C37 C38 1.559(9) . ?
C37 H37 0.9800 . ?
C38 C39 1.495(10) . ?
C38 C40 1.551(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O5 1.245(7) . ?
C41 O6 1.252(7) . ?
C41 Cd1 2.751(6) . ?
C42 O3 1.220(7) . ?
C42 O4 1.255(9) . ?
C42 C43 1.519(9) . ?
C42 Cd1 2.758(7) . ?
C43 C51 1.533(8) . ?
C43 C44 1.567(11) . ?
C43 C45 1.581(8) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.524(14) . ?
C45 C47 1.530(13) . ?
C45 C48 1.553(8) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C50 1.516(10) . ?
C48 C49 1.532(10) . ?
C48 H48 0.9800 . ?
C49 O1 1.236(12) . ?
C49 O2 1.273(12) . ?
C50 C51 1.516(10) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 C53 1.369(9) . ?
C52 N6 1.383(8) . ?
C52 H52 0.9300 . ?
C53 N7 1.352(8) . ?
C53 H53 0.9300 . ?
C54 N6 1.309(7) . ?
C54 N7 1.369(7) . ?
C54 H54 0.9300 . ?
C55 C56 1.388(9) . ?
C55 C57 1.390(8) . ?
C55 H55 0.9300 . ?
C56 C60 1.368(8) . ?
C56 N7 1.432(7) . ?
C57 C58 1.386(9) . ?
C57 H57 0.9300 . ?
C58 N8 1.404(7) . ?
C58 C59 1.416(9) . ?
C59 C60 1.367(8) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.379(9) . ?
C61 C62 1.393(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.370(9) . ?
C62 N8 1.430(8) . ?
C63 C64 1.372(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.388(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.403(8) . ?
C65 C67 1.480(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.386(10) . ?
C67 C71 1.387(9) . ?
C68 C69 1.379(11) . ?
C68 H68 0.9300 . ?
C69 N10 1.335(11) . ?
C69 H69 0.9300 . ?
C70 N10 1.284(11) . ?
C70 C71 1.383(10) . ?
C70 H70 0.9300 . ?
C71 H71 0.9300 . ?
C72 C74 1.370(9) . ?
C72 C73 1.395(9) . ?
C72 N8 1.425(8) . ?
C73 C76 1.381(10) . ?
C73 H73 0.9300 . ?
C74 C75 1.375(9) . ?
C74 H74 0.9300 . ?
C75 C77 1.371(9) . ?
C75 H75 0.9300 . ?
C76 C77 1.420(9) . ?
C76 H76 0.9300 . ?
C77 C78 1.473(8) . ?
C78 C82 1.315(10) . ?
C78 C79 1.493(11) . ?
C79 C80 1.377(14) . ?
C79 H79 0.9300 . ?
C80 N9 1.421(13) . ?
C80 H80 0.9300 . ?
N9 C81 1.243(10) . ?
N9 Cd1 2.357(6) 1_656 ?
C81 C82 1.388(12) . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
Cd1 N6 2.302(5) . ?
Cd1 O6 2.350(5) . ?
Cd1 N9 2.357(6) 1_454 ?
Cd1 O3 2.365(6) . ?
Cd1 O9 2.390(5) . ?
Cd1 O5 2.430(5) . ?
Cd1 O4 2.443(5) . ?
Cd2 O1 2.206(7) 1_645 ?
Cd2 O8 2.290(5) . ?
Cd2 N2 2.294(5) 1_654 ?
Cd2 N4 2.369(6) . ?
Cd2 O10 2.476(5) . ?
Cd2 O7 2.590(5) . ?
N2 Cd2 2.294(5) 1_456 ?
O1 Cd2 2.206(7) 1_465 ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
O10 H10A 0.8499 . ?
O10 H10B 0.8500 . ?
O11 H11D 0.8500 . ?
O11 H11C 0.8501 . ?
O12 H12A 0.8498 . ?
O12 H12C 0.8497 . ?
O13 H13D 0.8501 . ?
O13 H13C 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8501 . ?
O15 H15D 0.8500 . ?
O15 H15C 0.8500 . ?

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
C2 C1 N2 111.6(5) . . ?
C2 C1 H1 124.2 . . ?
N2 C1 H1 124.2 . . ?
C1 C2 N3 104.5(6) . . ?
C1 C2 H2 127.8 . . ?
N3 C2 H2 127.8 . . ?
N2 C3 N3 112.2(5) . . ?
N2 C3 H3 123.9 . . ?
N3 C3 H3 123.9 . . ?
C5 C4 C9 120.6(6) . . ?
C5 C4 H4 119.7 . . ?
C9 C4 H4 119.7 . . ?
C4 C5 C6 120.3(5) . . ?
C4 C5 N3 119.8(6) . . ?
C6 C5 N3 119.8(5) . . ?
C7 C6 C5 120.1(6) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 120.3(5) . . ?
C9 C8 N1 121.5(6) . . ?
C7 C8 N1 118.1(5) . . ?
C8 C9 C4 119.5(6) . . ?
C8 C9 H9 120.2 . . ?
C4 C9 H9 120.2 . . ?
C15 C10 N1 120.7(6) . . ?
C15 C10 C11 118.7(6) . . ?
N1 C10 C11 120.7(6) . . ?
C12 C11 C10 119.6(6) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 121.5(6) . . ?
C11 C12 H12 119.2 . . ?
C13 C12 H12 119.2 . . ?
C14 C13 C12 116.9(6) . . ?
C14 C13 C16 122.1(5) . . ?
C12 C13 C16 121.0(5) . . ?
C15 C14 C13 122.3(6) . . ?
C15 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
C14 C15 C10 121.1(6) . . ?
C14 C15 H15 119.4 . . ?
C10 C15 H15 119.4 . . ?
C17 C16 C20 115.1(6) . . ?
C17 C16 C13 123.9(5) . . ?
C20 C16 C13 120.9(6) . . ?
C16 C17 C18 121.1(6) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
N4 C18 C17 123.7(7) . . ?
N4 C18 H18 118.2 . . ?
C17 C18 H18 118.1 . . ?
C20 C19 N4 122.5(7) . . ?
C20 C19 H19 118.8 . . ?
N4 C19 H19 118.8 . . ?
C19 C20 C16 120.5(7) . . ?
C19 C20 H20 119.7 . . ?
C16 C20 H20 119.7 . . ?
C26 C21 C22 117.8(6) . . ?
C26 C21 N1 121.2(5) . . ?
C22 C21 N1 121.0(5) . . ?
C23 C22 C21 121.1(6) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C23 C24 C25 116.1(6) . . ?
C23 C24 C27 121.9(6) . . ?
C25 C24 C27 122.0(6) . . ?
C26 C25 C24 122.8(6) . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C25 C26 C21 121.0(6) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C31 115.8(6) . . ?
C28 C27 C24 121.3(6) . . ?
C31 C27 C24 122.9(6) . . ?
C27 C28 C29 120.4(8) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 H28 119.8 . . ?
N5 C29 C28 123.6(8) . . ?
N5 C29 H29 118.2 . . ?
C28 C29 H29 118.2 . . ?
N5 C30 C31 125.0(8) . . ?
N5 C30 H30 117.5 . . ?
C31 C30 H30 117.5 . . ?
C27 C31 C30 119.1(8) . . ?
C27 C31 H31 120.5 . . ?
C30 C31 H31 120.5 . . ?
O7 C32 O8 122.1(7) . . ?
O7 C32 C33 119.7(5) . . ?
O8 C32 C33 118.2(6) . . ?
C34 C33 C35 106.6(8) . . ?
C34 C33 C32 109.2(7) . . ?
C35 C33 C32 113.0(6) . . ?
C34 C33 C38 113.8(7) . . ?
C35 C33 C38 104.2(6) . . ?
C32 C33 C38 110.0(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C33 108.9(6) . . ?
C36 C35 H35A 109.9 . . ?
C33 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C33 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 C37 104.9(6) . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
C36 C37 C41 114.3(5) . . ?
C36 C37 C38 105.0(5) . . ?
C41 C37 C38 114.3(5) . . ?
C36 C37 H37 107.6 . . ?
C41 C37 H37 107.6 . . ?
C38 C37 H37 107.6 . . ?
C39 C38 C40 110.7(7) . . ?
C39 C38 C37 110.9(5) . . ?
C40 C38 C37 110.0(5) . . ?
C39 C38 C33 112.5(6) . . ?
C40 C38 C33 112.8(5) . . ?
C37 C38 C33 99.5(5) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 O6 120.4(6) . . ?
O5 C41 C37 118.9(5) . . ?
O6 C41 C37 120.7(5) . . ?
O5 C41 Cd1 62.0(3) . . ?
O6 C41 Cd1 58.4(4) . . ?
C37 C41 Cd1 177.8(4) . . ?
O3 C42 O4 120.9(6) . . ?
O3 C42 C43 122.1(6) . . ?
O4 C42 C43 117.0(5) . . ?
O3 C42 Cd1 58.6(4) . . ?
O4 C42 Cd1 62.3(4) . . ?
C43 C42 Cd1 178.9(5) . . ?
C42 C43 C51 113.2(6) . . ?
C42 C43 C44 105.7(6) . . ?
C51 C43 C44 110.7(6) . . ?
C42 C43 C45 114.7(5) . . ?
C51 C43 C45 102.7(5) . . ?
C44 C43 C45 110.0(6) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 108.1(7) . . ?
C46 C45 C48 110.6(6) . . ?
C47 C45 C48 110.7(8) . . ?
C46 C45 C43 110.5(7) . . ?
C47 C45 C43 115.9(7) . . ?
C48 C45 C43 101.0(4) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C50 C48 C49 116.0(6) . . ?
C50 C48 C45 106.8(6) . . ?
C49 C48 C45 110.6(5) . . ?
C50 C48 H48 107.7 . . ?
C49 C48 H48 107.7 . . ?
C45 C48 H48 107.7 . . ?
O1 C49 O2 123.7(8) . . ?
O1 C49 C48 117.3(8) . . ?
O2 C49 C48 119.0(8) . . ?
C48 C50 C51 107.5(5) . . ?
C48 C50 H50A 110.2 . . ?
C51 C50 H50A 110.2 . . ?
C48 C50 H50B 110.2 . . ?
C51 C50 H50B 110.2 . . ?
H50A C50 H50B 108.5 . . ?
C50 C51 C43 105.3(6) . . ?
C50 C51 H51A 110.7 . . ?
C43 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C43 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C53 C52 N6 109.9(5) . . ?
C53 C52 H52 125.0 . . ?
N6 C52 H52 125.0 . . ?
N7 C53 C52 106.4(5) . . ?
N7 C53 H53 126.8 . . ?
C52 C53 H53 126.8 . . ?
N6 C54 N7 112.2(5) . . ?
N6 C54 H54 123.9 . . ?
N7 C54 H54 123.9 . . ?
C56 C55 C57 119.4(6) . . ?
C56 C55 H55 120.3 . . ?
C57 C55 H55 120.3 . . ?
C60 C56 C55 120.0(5) . . ?
C60 C56 N7 121.0(5) . . ?
C55 C56 N7 118.8(5) . . ?
C58 C57 C55 121.9(5) . . ?
C58 C57 H57 119.0 . . ?
C55 C57 H57 119.0 . . ?
C57 C58 N8 122.4(5) . . ?
C57 C58 C59 116.4(5) . . ?
N8 C58 C59 121.3(6) . . ?
C60 C59 C58 121.9(6) . . ?
C60 C59 H59 119.1 . . ?
C58 C59 H59 119.1 . . ?
C59 C60 C56 120.3(5) . . ?
C59 C60 H60 119.9 . . ?
C56 C60 H60 119.8 . . ?
C66 C61 C62 120.5(6) . . ?
C66 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C63 C62 C61 119.5(6) . . ?
C63 C62 N8 121.7(6) . . ?
C61 C62 N8 118.7(5) . . ?
C62 C63 C64 119.6(6) . . ?
C62 C63 H63 120.2 . . ?
C64 C63 H63 120.2 . . ?
C63 C64 C65 122.8(6) . . ?
C63 C64 H64 118.6 . . ?
C65 C64 H64 118.6 . . ?
C64 C65 C66 116.9(6) . . ?
C64 C65 C67 122.5(5) . . ?
C66 C65 C67 120.7(6) . . ?
C61 C66 C65 120.6(6) . . ?
C61 C66 H66 119.7 . . ?
C65 C66 H66 119.7 . . ?
C68 C67 C71 116.2(6) . . ?
C68 C67 C65 123.0(6) . . ?
C71 C67 C65 120.7(6) . . ?
C69 C68 C67 119.3(7) . . ?
C69 C68 H68 120.3 . . ?
C67 C68 H68 120.3 . . ?
N10 C69 C68 123.9(8) . . ?
N10 C69 H69 118.1 . . ?
C68 C69 H69 118.1 . . ?
N10 C70 C71 125.4(7) . . ?
N10 C70 H70 117.3 . . ?
C71 C70 H70 117.3 . . ?
C70 C71 C67 119.0(7) . . ?
C70 C71 H71 120.5 . . ?
C67 C71 H71 120.5 . . ?
C74 C72 C73 119.6(6) . . ?
C74 C72 N8 121.1(6) . . ?
C73 C72 N8 119.3(5) . . ?
C76 C73 C72 119.8(6) . . ?
C76 C73 H73 120.1 . . ?
C72 C73 H73 120.1 . . ?
C72 C74 C75 120.5(6) . . ?
C72 C74 H74 119.8 . . ?
C75 C74 H74 119.8 . . ?
C77 C75 C74 121.8(6) . . ?
C77 C75 H75 119.1 . . ?
C74 C75 H75 119.1 . . ?
C73 C76 C77 120.3(6) . . ?
C73 C76 H76 119.8 . . ?
C77 C76 H76 119.8 . . ?
C75 C77 C76 117.8(6) . . ?
C75 C77 C78 120.4(6) . . ?
C76 C77 C78 121.8(6) . . ?
C82 C78 C77 127.7(6) . . ?
C82 C78 C79 113.6(6) . . ?
C77 C78 C79 118.2(6) . . ?
C80 C79 C78 118.4(8) . . ?
C80 C79 H79 120.8 . . ?
C78 C79 H79 120.8 . . ?
C79 C80 N9 120.9(10) . . ?
C79 C80 H80 119.6 . . ?
N9 C80 H80 119.6 . . ?
C81 N9 C80 117.8(8) . . ?
C81 N9 Cd1 124.4(6) . 1_656 ?
C80 N9 Cd1 114.8(6) . 1_656 ?
N9 C81 C82 122.8(8) . . ?
N9 C81 H81 118.6 . . ?
C82 C81 H81 118.6 . . ?
C78 C82 C81 125.0(7) . . ?
C78 C82 H82 117.5 . . ?
C81 C82 H82 117.5 . . ?
N6 Cd1 O6 91.59(19) . . ?
N6 Cd1 N9 172.9(2) . 1_454 ?
O6 Cd1 N9 93.1(2) . 1_454 ?
N6 Cd1 O3 84.7(2) . . ?
O6 Cd1 O3 169.04(15) . . ?
N9 Cd1 O3 89.8(2) 1_454 . ?
N6 Cd1 O9 88.95(18) . . ?
O6 Cd1 O9 87.43(19) . . ?
N9 Cd1 O9 85.9(2) 1_454 . ?
O3 Cd1 O9 82.22(19) . . ?
N6 Cd1 O5 86.87(19) . . ?
O6 Cd1 O5 53.88(15) . . ?
N9 Cd1 O5 100.2(2) 1_454 . ?
O3 Cd1 O5 135.86(17) . . ?
O9 Cd1 O5 140.88(19) . . ?
N6 Cd1 O4 95.4(2) . . ?
O6 Cd1 O4 137.62(17) . . ?
N9 Cd1 O4 84.7(2) 1_454 . ?
O3 Cd1 O4 53.19(17) . . ?
O9 Cd1 O4 134.3(2) . . ?
O5 Cd1 O4 84.79(16) . . ?
N6 Cd1 C41 88.68(18) . . ?
O6 Cd1 C41 26.98(15) . . ?
N9 Cd1 C41 97.9(2) 1_454 . ?
O3 Cd1 C41 162.22(17) . . ?
O9 Cd1 C41 114.19(19) . . ?
O5 Cd1 C41 26.90(16) . . ?
O4 Cd1 C41 111.35(17) . . ?
N6 Cd1 C42 90.2(2) . . ?
O6 Cd1 C42 164.65(16) . . ?
N9 Cd1 C42 86.7(2) 1_454 . ?
O3 Cd1 C42 26.13(16) . . ?
O9 Cd1 C42 107.8(2) . . ?
O5 Cd1 C42 111.05(16) . . ?
O4 Cd1 C42 27.07(18) . . ?
C41 Cd1 C42 137.93(17) . . ?
O1 Cd2 O8 166.4(2) 1_645 . ?
O1 Cd2 N2 100.2(3) 1_645 1_654 ?
O8 Cd2 N2 86.1(2) . 1_654 ?
O1 Cd2 N4 84.5(3) 1_645 . ?
O8 Cd2 N4 92.3(2) . . ?
N2 Cd2 N4 165.36(17) 1_654 . ?
O1 Cd2 O10 100.4(3) 1_645 . ?
O8 Cd2 O10 92.1(2) . . ?
N2 Cd2 O10 84.5(2) 1_654 . ?
N4 Cd2 O10 81.0(2) . . ?
O1 Cd2 O7 113.9(2) 1_645 . ?
O8 Cd2 O7 52.60(17) . . ?
N2 Cd2 O7 106.2(2) 1_654 . ?
N4 Cd2 O7 84.1(2) . . ?
O10 Cd2 O7 141.0(2) . . ?
C10 N1 C8 122.1(5) . . ?
C10 N1 C21 117.1(5) . . ?
C8 N1 C21 120.7(5) . . ?
C3 N2 C1 104.7(5) . . ?
C3 N2 Cd2 125.3(4) . 1_456 ?
C1 N2 Cd2 129.8(4) . 1_456 ?
C3 N3 C2 106.9(5) . . ?
C3 N3 C5 125.8(5) . . ?
C2 N3 C5 127.3(5) . . ?
C18 N4 C19 116.6(7) . . ?
C18 N4 Cd2 116.8(5) . . ?
C19 N4 Cd2 126.2(5) . . ?
C29 N5 C30 116.1(7) . . ?
C54 N6 C52 104.7(5) . . ?
C54 N6 Cd1 123.2(4) . . ?
C52 N6 Cd1 131.8(4) . . ?
C53 N7 C54 106.7(4) . . ?
C53 N7 C56 127.8(5) . . ?
C54 N7 C56 125.3(5) . . ?
C58 N8 C72 121.2(5) . . ?
C58 N8 C62 119.8(5) . . ?
C72 N8 C62 118.9(5) . . ?
C70 N10 C69 116.2(7) . . ?
C49 O1 Cd2 107.1(7) . 1_465 ?
C42 O3 Cd1 95.2(5) . . ?
C42 O4 Cd1 90.6(3) . . ?
C41 O5 Cd1 91.1(3) . . ?
C41 O6 Cd1 94.6(4) . . ?
C32 O7 Cd2 85.8(4) . . ?
C32 O8 Cd2 99.5(5) . . ?
Cd1 O9 H9A 109.2 . . ?
Cd1 O9 H9B 109.5 . . ?
H9A O9 H9B 109.5 . . ?
Cd2 O10 H10A 109.4 . . ?
Cd2 O10 H10B 109.5 . . ?
H10A O10 H10B 109.5 . . ?
H11D O11 H11C 109.5 . . ?
H12A O12 H12C 109.5 . . ?
H13D O13 H13C 109.5 . . ?
H14A O14 H14B 109.5 . . ?
H15D O15 H15C 109.5 . . ?

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
N2 C1 C2 N3 -1.9(8) . . . . ?
C9 C4 C5 C6 1.6(9) . . . . ?
C9 C4 C5 N3 -177.1(5) . . . . ?
C4 C5 C6 C7 -1.5(9) . . . . ?
N3 C5 C6 C7 177.2(5) . . . . ?
C5 C6 C7 C8 1.4(9) . . . . ?
C6 C7 C8 C9 -1.3(9) . . . . ?
C6 C7 C8 N1 -176.7(6) . . . . ?
C7 C8 C9 C4 1.4(9) . . . . ?
N1 C8 C9 C4 176.7(5) . . . . ?
C5 C4 C9 C8 -1.6(9) . . . . ?
C15 C10 C11 C12 -1.0(10) . . . . ?
N1 C10 C11 C12 178.7(6) . . . . ?
C10 C11 C12 C13 1.1(10) . . . . ?
C11 C12 C13 C14 -0.9(9) . . . . ?
C11 C12 C13 C16 -178.4(6) . . . . ?
C12 C13 C14 C15 0.6(9) . . . . ?
C16 C13 C14 C15 178.1(6) . . . . ?
C13 C14 C15 C10 -0.6(10) . . . . ?
N1 C10 C15 C14 -179.0(6) . . . . ?
C11 C10 C15 C14 0.7(10) . . . . ?
C14 C13 C16 C17 142.7(8) . . . . ?
C12 C13 C16 C17 -39.9(10) . . . . ?
C14 C13 C16 C20 -34.4(10) . . . . ?
C12 C13 C16 C20 142.9(7) . . . . ?
C20 C16 C17 C18 -4.5(12) . . . . ?
C13 C16 C17 C18 178.3(8) . . . . ?
C16 C17 C18 N4 -1.3(15) . . . . ?
N4 C19 C20 C16 0.9(13) . . . . ?
C17 C16 C20 C19 4.5(12) . . . . ?
C13 C16 C20 C19 -178.1(7) . . . . ?
C26 C21 C22 C23 0.3(11) . . . . ?
N1 C21 C22 C23 -178.3(6) . . . . ?
C21 C22 C23 C24 0.1(11) . . . . ?
C22 C23 C24 C25 -0.7(10) . . . . ?
C22 C23 C24 C27 -179.2(6) . . . . ?
C23 C24 C25 C26 1.0(10) . . . . ?
C27 C24 C25 C26 179.5(6) . . . . ?
C24 C25 C26 C21 -0.7(11) . . . . ?
C22 C21 C26 C25 0.0(10) . . . . ?
N1 C21 C26 C25 178.6(6) . . . . ?
C23 C24 C27 C28 8.3(10) . . . . ?
C25 C24 C27 C28 -170.1(7) . . . . ?
C23 C24 C27 C31 -169.6(7) . . . . ?
C25 C24 C27 C31 12.0(10) . . . . ?
C31 C27 C28 C29 -4.0(11) . . . . ?
C24 C27 C28 C29 177.9(7) . . . . ?
C27 C28 C29 N5 1.5(13) . . . . ?
C28 C27 C31 C30 3.6(12) . . . . ?
C24 C27 C31 C30 -178.4(7) . . . . ?
N5 C30 C31 C27 -0.6(15) . . . . ?
O7 C32 C33 C34 -31.9(12) . . . . ?
O8 C32 C33 C34 147.3(9) . . . . ?
O7 C32 C33 C35 -150.4(8) . . . . ?
O8 C32 C33 C35 28.9(10) . . . . ?
O7 C32 C33 C38 93.7(9) . . . . ?
O8 C32 C33 C38 -87.1(9) . . . . ?
C34 C33 C35 C36 105.3(8) . . . . ?
C32 C33 C35 C36 -134.7(6) . . . . ?
C38 C33 C35 C36 -15.4(7) . . . . ?
C33 C35 C36 C37 -11.0(8) . . . . ?
C35 C36 C37 C41 159.6(6) . . . . ?
C35 C36 C37 C38 33.5(7) . . . . ?
C36 C37 C38 C39 -160.4(6) . . . . ?
C41 C37 C38 C39 73.5(7) . . . . ?
C36 C37 C38 C40 76.9(7) . . . . ?
C41 C37 C38 C40 -49.2(7) . . . . ?
C36 C37 C38 C33 -41.8(6) . . . . ?
C41 C37 C38 C33 -167.9(5) . . . . ?
C34 C33 C38 C39 35.8(10) . . . . ?
C35 C33 C38 C39 151.5(6) . . . . ?
C32 C33 C38 C39 -87.2(7) . . . . ?
C34 C33 C38 C40 161.8(8) . . . . ?
C35 C33 C38 C40 -82.5(7) . . . . ?
C32 C33 C38 C40 38.9(7) . . . . ?
C34 C33 C38 C37 -81.6(8) . . . . ?
C35 C33 C38 C37 34.1(6) . . . . ?
C32 C33 C38 C37 155.4(5) . . . . ?
C36 C37 C41 O5 159.1(6) . . . . ?
C38 C37 C41 O5 -79.9(7) . . . . ?
C36 C37 C41 O6 -21.4(8) . . . . ?
C38 C37 C41 O6 99.6(7) . . . . ?
C36 C37 C41 Cd1 -86(11) . . . . ?
C38 C37 C41 Cd1 35(11) . . . . ?
O3 C42 C43 C51 152.0(7) . . . . ?
O4 C42 C43 C51 -28.2(9) . . . . ?
Cd1 C42 C43 C51 25(23) . . . . ?
O3 C42 C43 C44 -86.7(8) . . . . ?
O4 C42 C43 C44 93.1(8) . . . . ?
Cd1 C42 C43 C44 146(22) . . . . ?
O3 C42 C43 C45 34.6(10) . . . . ?
O4 C42 C43 C45 -145.6(7) . . . . ?
Cd1 C42 C43 C45 -93(22) . . . . ?
C42 C43 C45 C46 46.4(7) . . . . ?
C51 C43 C45 C46 -76.9(6) . . . . ?
C44 C43 C45 C46 165.3(5) . . . . ?
C42 C43 C45 C47 -77.0(10) . . . . ?
C51 C43 C45 C47 159.8(8) . . . . ?
C44 C43 C45 C47 41.9(9) . . . . ?
C42 C43 C45 C48 163.4(6) . . . . ?
C51 C43 C45 C48 40.2(7) . . . . ?
C44 C43 C45 C48 -77.7(7) . . . . ?
C46 C45 C48 C50 86.6(7) . . . . ?
C47 C45 C48 C50 -153.6(8) . . . . ?
C43 C45 C48 C50 -30.3(8) . . . . ?
C46 C45 C48 C49 -40.4(9) . . . . ?
C47 C45 C48 C49 79.4(10) . . . . ?
C43 C45 C48 C49 -157.4(7) . . . . ?
C50 C48 C49 O1 166.6(8) . . . . ?
C45 C48 C49 O1 -71.6(10) . . . . ?
C50 C48 C49 O2 -11.3(11) . . . . ?
C45 C48 C49 O2 110.5(8) . . . . ?
C49 C48 C50 C51 132.9(7) . . . . ?
C45 C48 C50 C51 9.1(9) . . . . ?
C48 C50 C51 C43 17.0(8) . . . . ?
C42 C43 C51 C50 -160.0(6) . . . . ?
C44 C43 C51 C50 81.6(7) . . . . ?
C45 C43 C51 C50 -35.8(7) . . . . ?
N6 C52 C53 N7 0.4(7) . . . . ?
C57 C55 C56 C60 -0.1(9) . . . . ?
C57 C55 C56 N7 175.1(5) . . . . ?
C56 C55 C57 C58 -1.2(9) . . . . ?
C55 C57 C58 N8 -178.4(6) . . . . ?
C55 C57 C58 C59 2.8(9) . . . . ?
C57 C58 C59 C60 -3.1(9) . . . . ?
N8 C58 C59 C60 178.0(6) . . . . ?
C58 C59 C60 C56 1.9(9) . . . . ?
C55 C56 C60 C59 -0.2(9) . . . . ?
N7 C56 C60 C59 -175.4(5) . . . . ?
C66 C61 C62 C63 -1.7(11) . . . . ?
C66 C61 C62 N8 -177.6(6) . . . . ?
C61 C62 C63 C64 1.7(11) . . . . ?
N8 C62 C63 C64 177.6(7) . . . . ?
C62 C63 C64 C65 0.6(12) . . . . ?
C63 C64 C65 C66 -3.0(10) . . . . ?
C63 C64 C65 C67 177.2(6) . . . . ?
C62 C61 C66 C65 -0.8(11) . . . . ?
C64 C65 C66 C61 3.0(10) . . . . ?
C67 C65 C66 C61 -177.2(6) . . . . ?
C64 C65 C67 C68 156.2(7) . . . . ?
C66 C65 C67 C68 -23.6(9) . . . . ?
C64 C65 C67 C71 -26.3(9) . . . . ?
C66 C65 C67 C71 153.9(6) . . . . ?
C71 C67 C68 C69 -0.3(10) . . . . ?
C65 C67 C68 C69 177.3(7) . . . . ?
C67 C68 C69 N10 -0.3(12) . . . . ?
N10 C70 C71 C67 -0.1(11) . . . . ?
C68 C67 C71 C70 0.5(9) . . . . ?
C65 C67 C71 C70 -177.2(6) . . . . ?
C74 C72 C73 C76 -1.8(11) . . . . ?
N8 C72 C73 C76 177.8(7) . . . . ?
C73 C72 C74 C75 -0.7(11) . . . . ?
N8 C72 C74 C75 179.7(6) . . . . ?
C72 C74 C75 C77 1.9(11) . . . . ?
C72 C73 C76 C77 3.1(11) . . . . ?
C74 C75 C77 C76 -0.6(11) . . . . ?
C74 C75 C77 C78 178.2(7) . . . . ?
C73 C76 C77 C75 -1.9(11) . . . . ?
C73 C76 C77 C78 179.3(7) . . . . ?
C75 C77 C78 C82 163.6(9) . . . . ?
C76 C77 C78 C82 -17.6(12) . . . . ?
C75 C77 C78 C79 -26.0(10) . . . . ?
C76 C77 C78 C79 152.8(8) . . . . ?
C82 C78 C79 C80 -5.6(15) . . . . ?
C77 C78 C79 C80 -177.3(10) . . . . ?
C78 C79 C80 N9 -2.8(18) . . . . ?
C79 C80 N9 C81 12.6(18) . . . . ?
C79 C80 N9 Cd1 173.9(10) . . . 1_656 ?
C80 N9 C81 C82 -13.5(18) . . . . ?
Cd1 N9 C81 C82 -172.8(9) 1_656 . . . ?
C77 C78 C82 C81 176.2(10) . . . . ?
C79 C78 C82 C81 5.4(15) . . . . ?
N9 C81 C82 C78 5(2) . . . . ?
O5 C41 Cd1 N6 85.7(4) . . . . ?
O6 C41 Cd1 N6 -96.1(4) . . . . ?
C37 C41 Cd1 N6 -30(11) . . . . ?
O5 C41 Cd1 O6 -178.2(6) . . . . ?
C37 C41 Cd1 O6 66(11) . . . . ?
O5 C41 Cd1 N9 -97.0(4) . . . 1_454 ?
O6 C41 Cd1 N9 81.2(4) . . . 1_454 ?
C37 C41 Cd1 N9 147(11) . . . 1_454 ?
O5 C41 Cd1 O3 17.8(8) . . . . ?
O6 C41 Cd1 O3 -164.0(6) . . . . ?
C37 C41 Cd1 O3 -98(11) . . . . ?
O5 C41 Cd1 O9 173.9(4) . . . . ?
O6 C41 Cd1 O9 -7.9(4) . . . . ?
C37 C41 Cd1 O9 58(11) . . . . ?
O6 C41 Cd1 O5 178.2(6) . . . . ?
C37 C41 Cd1 O5 -116(11) . . . . ?
O5 C41 Cd1 O4 -9.6(5) . . . . ?
O6 C41 Cd1 O4 168.6(4) . . . . ?
C37 C41 Cd1 O4 -125(11) . . . . ?
O5 C41 Cd1 C42 -3.2(5) . . . . ?
O6 C41 Cd1 C42 175.0(4) . . . . ?
C37 C41 Cd1 C42 -119(11) . . . . ?
O3 C42 Cd1 N6 77.3(5) . . . . ?
O4 C42 Cd1 N6 -101.5(5) . . . . ?
C43 C42 Cd1 N6 -155(22) . . . . ?
O3 C42 Cd1 O6 174.2(7) . . . . ?
O4 C42 Cd1 O6 -4.5(11) . . . . ?
C43 C42 Cd1 O6 -58(23) . . . . ?
O3 C42 Cd1 N9 -96.4(5) . . . 1_454 ?
O4 C42 Cd1 N9 84.9(5) . . . 1_454 ?
C43 C42 Cd1 N9 31(22) . . . 1_454 ?
O4 C42 Cd1 O3 -178.8(8) . . . . ?
C43 C42 Cd1 O3 128(23) . . . . ?
O3 C42 Cd1 O9 -11.7(5) . . . . ?
O4 C42 Cd1 O9 169.5(5) . . . . ?
C43 C42 Cd1 O9 116(22) . . . . ?
O3 C42 Cd1 O5 164.0(5) . . . . ?
O4 C42 Cd1 O5 -14.7(5) . . . . ?
C43 C42 Cd1 O5 -68(22) . . . . ?
O3 C42 Cd1 O4 178.8(8) . . . . ?
C43 C42 Cd1 O4 -53(22) . . . . ?
O3 C42 Cd1 C41 165.6(4) . . . . ?
O4 C42 Cd1 C41 -13.2(6) . . . . ?
C43 C42 Cd1 C41 -67(22) . . . . ?
C15 C10 N1 C8 -136.3(6) . . . . ?
C11 C10 N1 C8 44.0(9) . . . . ?
C15 C10 N1 C21 42.1(9) . . . . ?
C11 C10 N1 C21 -137.6(6) . . . . ?
C9 C8 N1 C10 25.3(9) . . . . ?
C7 C8 N1 C10 -159.4(6) . . . . ?
C9 C8 N1 C21 -153.0(6) . . . . ?
C7 C8 N1 C21 22.4(8) . . . . ?
C26 C21 N1 C10 62.0(8) . . . . ?
C22 C21 N1 C10 -119.5(7) . . . . ?
C26 C21 N1 C8 -119.7(7) . . . . ?
C22 C21 N1 C8 58.9(9) . . . . ?
N3 C3 N2 C1 -0.9(7) . . . . ?
N3 C3 N2 Cd2 -176.7(4) . . . 1_456 ?
C2 C1 N2 C3 1.8(8) . . . . ?
C2 C1 N2 Cd2 177.3(4) . . . 1_456 ?
N2 C3 N3 C2 -0.2(7) . . . . ?
N2 C3 N3 C5 -178.6(5) . . . . ?
C1 C2 N3 C3 1.3(7) . . . . ?
C1 C2 N3 C5 179.6(6) . . . . ?
C4 C5 N3 C3 142.8(6) . . . . ?
C6 C5 N3 C3 -36.0(8) . . . . ?
C4 C5 N3 C2 -35.3(9) . . . . ?
C6 C5 N3 C2 146.0(6) . . . . ?
C17 C18 N4 C19 6.8(13) . . . . ?
C17 C18 N4 Cd2 -166.4(7) . . . . ?
C20 C19 N4 C18 -6.7(12) . . . . ?
C20 C19 N4 Cd2 165.9(6) . . . . ?
O1 Cd2 N4 C18 -60.9(7) 1_645 . . . ?
O8 Cd2 N4 C18 105.9(6) . . . . ?
N2 Cd2 N4 C18 -170.6(7) 1_654 . . . ?
O10 Cd2 N4 C18 -162.3(7) . . . . ?
O7 Cd2 N4 C18 53.9(6) . . . . ?
O1 Cd2 N4 C19 126.6(7) 1_645 . . . ?
O8 Cd2 N4 C19 -66.6(6) . . . . ?
N2 Cd2 N4 C19 16.9(12) 1_654 . . . ?
O10 Cd2 N4 C19 25.2(6) . . . . ?
O7 Cd2 N4 C19 -118.7(6) . . . . ?
C28 C29 N5 C30 1.6(14) . . . . ?
C31 C30 N5 C29 -2.1(15) . . . . ?
N7 C54 N6 C52 -1.1(7) . . . . ?
N7 C54 N6 Cd1 -175.5(4) . . . . ?
C53 C52 N6 C54 0.4(7) . . . . ?
C53 C52 N6 Cd1 174.1(4) . . . . ?
O6 Cd1 N6 C54 106.2(5) . . . . ?
N9 Cd1 N6 C54 -25.0(19) 1_454 . . . ?
O3 Cd1 N6 C54 -63.5(5) . . . . ?
O9 Cd1 N6 C54 18.8(5) . . . . ?
O5 Cd1 N6 C54 159.9(5) . . . . ?
O4 Cd1 N6 C54 -115.6(5) . . . . ?
C41 Cd1 N6 C54 133.0(5) . . . . ?
C42 Cd1 N6 C54 -89.0(5) . . . . ?
O6 Cd1 N6 C52 -66.5(5) . . . . ?
N9 Cd1 N6 C52 162.3(15) 1_454 . . . ?
O3 Cd1 N6 C52 123.8(5) . . . . ?
O9 Cd1 N6 C52 -153.9(6) . . . . ?
O5 Cd1 N6 C52 -12.8(5) . . . . ?
O4 Cd1 N6 C52 71.6(5) . . . . ?
C41 Cd1 N6 C52 -39.7(5) . . . . ?
C42 Cd1 N6 C52 98.2(5) . . . . ?
C52 C53 N7 C54 -1.0(7) . . . . ?
C52 C53 N7 C56 -176.3(6) . . . . ?
N6 C54 N7 C53 1.4(7) . . . . ?
N6 C54 N7 C56 176.8(5) . . . . ?
C60 C56 N7 C53 -150.2(6) . . . . ?
C55 C56 N7 C53 34.6(8) . . . . ?
C60 C56 N7 C54 35.3(8) . . . . ?
C55 C56 N7 C54 -139.9(6) . . . . ?
C57 C58 N8 C72 -30.0(9) . . . . ?
C59 C58 N8 C72 148.8(6) . . . . ?
C57 C58 N8 C62 154.9(6) . . . . ?
C59 C58 N8 C62 -26.4(9) . . . . ?
C74 C72 N8 C58 -43.5(10) . . . . ?
C73 C72 N8 C58 136.9(7) . . . . ?
C74 C72 N8 C62 131.6(7) . . . . ?
C73 C72 N8 C62 -48.0(9) . . . . ?
C63 C62 N8 C58 -51.1(10) . . . . ?
C61 C62 N8 C58 124.8(7) . . . . ?
C63 C62 N8 C72 133.7(7) . . . . ?
C61 C62 N8 C72 -50.5(9) . . . . ?
C71 C70 N10 C69 -0.4(11) . . . . ?
C68 C69 N10 C70 0.6(12) . . . . ?
O2 C49 O1 Cd2 -10.6(10) . . . 1_465 ?
C48 C49 O1 Cd2 171.6(5) . . . 1_465 ?
O4 C42 O3 Cd1 1.3(8) . . . . ?
C43 C42 O3 Cd1 -179.0(6) . . . . ?
N6 Cd1 O3 C42 -101.6(5) . . . . ?
O6 Cd1 O3 C42 -171.9(9) . . . . ?
N9 Cd1 O3 C42 82.8(5) 1_454 . . . ?
O9 Cd1 O3 C42 168.8(5) . . . . ?
O5 Cd1 O3 C42 -21.7(6) . . . . ?
O4 Cd1 O3 C42 -0.7(5) . . . . ?
C41 Cd1 O3 C42 -33.1(9) . . . . ?
O3 C42 O4 Cd1 -1.2(8) . . . . ?
C43 C42 O4 Cd1 179.0(6) . . . . ?
N6 Cd1 O4 C42 79.9(5) . . . . ?
O6 Cd1 O4 C42 178.2(4) . . . . ?
N9 Cd1 O4 C42 -93.0(5) 1_454 . . . ?
O3 Cd1 O4 C42 0.7(4) . . . . ?
O9 Cd1 O4 C42 -14.0(6) . . . . ?
O5 Cd1 O4 C42 166.2(5) . . . . ?
C41 Cd1 O4 C42 170.6(5) . . . . ?
O6 C41 O5 Cd1 -1.8(6) . . . . ?
C37 C41 O5 Cd1 177.7(5) . . . . ?
N6 Cd1 O5 C41 -93.3(4) . . . . ?
O6 Cd1 O5 C41 1.0(4) . . . . ?
N9 Cd1 O5 C41 87.4(4) 1_454 . . . ?
O3 Cd1 O5 C41 -172.3(4) . . . . ?
O9 Cd1 O5 C41 -8.8(6) . . . . ?
O4 Cd1 O5 C41 171.0(4) . . . . ?
C42 Cd1 O5 C41 177.7(4) . . . . ?
O5 C41 O6 Cd1 1.8(6) . . . . ?
C37 C41 O6 Cd1 -177.7(5) . . . . ?
N6 Cd1 O6 C41 84.0(4) . . . . ?
N9 Cd1 O6 C41 -101.4(4) 1_454 . . . ?
O3 Cd1 O6 C41 153.7(10) . . . . ?
O9 Cd1 O6 C41 172.8(4) . . . . ?
O5 Cd1 O6 C41 -1.0(4) . . . . ?
O4 Cd1 O6 C41 -15.9(5) . . . . ?
C42 Cd1 O6 C41 -12.8(10) . . . . ?
O8 C32 O7 Cd2 -1.6(8) . . . . ?
C33 C32 O7 Cd2 177.6(7) . . . . ?
O1 Cd2 O7 C32 179.7(5) 1_645 . . . ?
O8 Cd2 O7 C32 0.9(5) . . . . ?
N2 Cd2 O7 C32 -71.0(6) 1_654 . . . ?
N4 Cd2 O7 C32 98.4(5) . . . . ?
O10 Cd2 O7 C32 30.6(7) . . . . ?
O7 C32 O8 Cd2 1.8(10) . . . . ?
C33 C32 O8 Cd2 -177.4(6) . . . . ?
O1 Cd2 O8 C32 -5.7(14) 1_645 . . . ?
N2 Cd2 O8 C32 112.9(5) 1_654 . . . ?
N4 Cd2 O8 C32 -81.7(5) . . . . ?
O10 Cd2 O8 C32 -162.7(5) . . . . ?
O7 Cd2 O8 C32 -0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         1.262
_refine_diff_density_min         -1.459
_refine_diff_density_rms         0.126
