# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1047289'
_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H64.50 Cd3 N6.50 O16.50'
_chemical_formula_weight         1477.88

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   P-1

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

_cell_length_a                   13.530(5)
_cell_length_b                   14.255(5)
_cell_length_c                   19.655(5)
_cell_angle_alpha                73.034(5)
_cell_angle_beta                 74.572(5)
_cell_angle_gamma                62.256(5)
_cell_volume                     3170.9(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    18392
_cell_measurement_theta_min      1.6
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1492
_exptl_absorpt_coefficient_mu    1.068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7687
_exptl_absorpt_correction_T_max  0.7912
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART Apex II CCD Detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18392
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.00
_reflns_number_total             11131
_reflns_number_gt                7898
_reflns_threshold_expression     >2σ(I)

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

_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 > 2σ(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)+(0.0847P)²+4.5080P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11131
_refine_ls_number_parameters     706
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0534
_refine_ls_wR_factor_ref         0.1574
_refine_ls_wR_factor_gt          0.1386
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.030
_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
C1 C 0.6456(6) 0.2747(6) -0.4338(4) 0.0516(18) Uani 1 1 d . . .
H1A H 0.6515 0.3232 -0.4764 0.062 Uiso 1 1 calc R . .
C2 C 0.6967(6) 0.1655(5) -0.4331(4) 0.0505(18) Uani 1 1 d . . .
H2A H 0.7344 0.1415 -0.4760 0.061 Uiso 1 1 calc R . .
C3 C 0.6935(5) 0.0901(5) -0.3702(4) 0.0397(15) Uani 1 1 d . . .
C4 C 0.6349(6) 0.1281(5) -0.3083(4) 0.0498(18) Uani 1 1 d . . .
H4A H 0.6334 0.0793 -0.2651 0.060 Uiso 1 1 calc R . .
C5 C -0.1707(12) 0.6947(10) -0.5829(6) 0.098(4) Uani 1 1 d . . .
C6 C 0.5779(6) 0.2381(6) -0.3088(4) 0.0508(18) Uani 1 1 d . . .
H6A H 0.5343 0.2624 -0.2669 0.061 Uiso 1 1 calc R . .
C7 C -0.0527(9) 0.6074(9) -0.5823(7) 0.103(4) Uani 1 1 d . . .
H7A H -0.0256 0.6012 -0.5400 0.154 Uiso 1 1 calc R . .
H7B H -0.0044 0.6253 -0.6244 0.154 Uiso 1 1 calc R . .
H7C H -0.0526 0.5399 -0.5821 0.154 Uiso 1 1 calc R . .
C8 C 0.5859(5) 0.3118(5) -0.3717(4) 0.0357(15) Uani 1 1 d . . .
C9 C -0.3376(12) 0.8065(11) -0.6288(8) 0.142(6) Uani 1 1 d . . .
H9A H -0.3697 0.8166 -0.6698 0.214 Uiso 1 1 calc R . .
H9B H -0.3332 0.8718 -0.6288 0.214 Uiso 1 1 calc R . .
H9C H -0.3844 0.7890 -0.5855 0.214 Uiso 1 1 calc R . .
C10 C 0.5989(5) 0.4732(5) -0.3645(3) 0.0321(14) Uani 1 1 d . . .
C11 C -0.1734(12) 0.6600(11) -0.6925(7) 0.130(5) Uani 1 1 d U . .
H11A H -0.2290 0.6910 -0.7240 0.195 Uiso 1 1 calc R . .
H11B H -0.1552 0.5844 -0.6757 0.195 Uiso 1 1 calc R . .
H11C H -0.1065 0.6693 -0.7183 0.195 Uiso 1 1 calc R . .
C12 C 0.5774(5) 0.5812(5) -0.3947(4) 0.0395(15) Uani 1 1 d . . .
H12A H 0.5176 0.6233 -0.4207 0.047 Uiso 1 1 calc R . .
C13 C -0.0448(15) 0.9248(13) -0.6102(8) 0.147(2) Uani 1 1 d . . .
C14 C 0.6435(6) 0.6267(5) -0.3867(4) 0.0406(15) Uani 1 1 d . . .
H14A H 0.6284 0.6984 -0.4080 0.049 Uiso 1 1 calc R . .
C16 C 0.7313(5) 0.5663(5) -0.3473(4) 0.0403(15) Uani 1 1 d . . .
C17 C 0.0151(14) 1.0283(12) -0.7242(7) 0.147(2) Uani 1 1 d . . .
H17A H 0.0277 1.0172 -0.7722 0.221 Uiso 1 1 calc R . .
H17B H 0.0836 1.0214 -0.7134 0.221 Uiso 1 1 calc R . .
H17C H -0.0431 1.0994 -0.7205 0.221 Uiso 1 1 calc R . .
C18 C 0.7547(6) 0.4582(6) -0.3187(4) 0.0507(19) Uani 1 1 d . . .
H18A H 0.8148 0.4159 -0.2929 0.061 Uiso 1 1 calc R . .
C19 C 0.6899(6) 0.4126(6) -0.3280(4) 0.055(2) Uani 1 1 d . . .
H19A H 0.7081 0.3396 -0.3092 0.066 Uiso 1 1 calc R . .
C20 C 0.4189(5) 0.4880(5) -0.3846(3) 0.0323(14) Uani 1 1 d . . .
C21 C 0.3739(5) 0.4601(5) -0.4279(4) 0.0445(17) Uani 1 1 d . . .
H21A H 0.4188 0.3999 -0.4490 0.053 Uiso 1 1 calc R . .
C22 C 0.2648(5) 0.5202(5) -0.4393(4) 0.0438(17) Uani 1 1 d . . .
H22A H 0.2376 0.5013 -0.4696 0.053 Uiso 1 1 calc R . .
C23 C 0.1923(5) 0.6088(5) -0.4075(4) 0.0410(16) Uani 1 1 d . . .
C24 C 0.2365(5) 0.6362(5) -0.3638(4) 0.0408(16) Uani 1 1 d . . .
H24A H 0.1906 0.6954 -0.3419 0.049 Uiso 1 1 calc R . .
C25 C 0.3476(5) 0.5769(5) -0.3524(4) 0.0399(15) Uani 1 1 d . . .
H25A H 0.3752 0.5966 -0.3228 0.048 Uiso 1 1 calc R . .
C26 C 0.0726(6) 0.6719(6) -0.4186(4) 0.0470(17) Uani 1 1 d . . .
C27 C 0.6704(5) 0.6188(5) -0.1197(4) 0.0385(15) Uani 1 1 d . . .
C28 C 0.6695(6) 0.5336(5) -0.0647(4) 0.0405(15) Uani 1 1 d . . .
H28A H 0.7113 0.5129 -0.0280 0.049 Uiso 1 1 calc R . .
C29 C 0.6081(5) 0.4784(5) -0.0628(4) 0.0383(15) Uani 1 1 d . . .
H29A H 0.6088 0.4208 -0.0251 0.046 Uiso 1 1 calc R . .
C30 C 0.5447(5) 0.5086(5) -0.1175(4) 0.0369(15) Uani 1 1 d . . .
C31 C 0.5454(6) 0.5934(6) -0.1728(4) 0.0449(17) Uani 1 1 d . . .
H31A H 0.5031 0.6143 -0.2092 0.054 Uiso 1 1 calc R . .
C32 C 0.6084(5) 0.6481(6) -0.1750(4) 0.0449(17) Uani 1 1 d . . .
H32A H 0.6094 0.7045 -0.2133 0.054 Uiso 1 1 calc R . .
C33 C 0.5422(5) 0.3338(5) -0.1040(4) 0.0374(15) Uani 1 1 d . . .
C34 C 0.6520(6) 0.2888(6) -0.1375(4) 0.0465(17) Uani 1 1 d . . .
H34A H 0.6880 0.3328 -0.1644 0.056 Uiso 1 1 calc R . .
C35 C 0.7085(6) 0.1780(6) -0.1309(4) 0.055(2) Uani 1 1 d . . .
H35A H 0.7832 0.1477 -0.1529 0.066 Uiso 1 1 calc R . .
C36 C 0.6558(6) 0.1109(6) -0.0919(4) 0.0475(17) Uani 1 1 d . . .
C37 C 0.5462(6) 0.1586(6) -0.0574(4) 0.0509(18) Uani 1 1 d . . .
H37A H 0.5103 0.1149 -0.0296 0.061 Uiso 1 1 calc R . .
C38 C 0.4897(6) 0.2675(6) -0.0630(4) 0.0498(18) Uani 1 1 d . . .
H38A H 0.4160 0.2975 -0.0395 0.060 Uiso 1 1 calc R . .
C39 C 0.7176(7) -0.0079(6) -0.0897(5) 0.057(2) Uani 1 1 d . . .
C40 C 0.3758(5) 0.5005(5) -0.1366(4) 0.0382(15) Uani 1 1 d . . .
C41 C 0.3025(5) 0.6029(5) -0.1248(4) 0.0441(17) Uani 1 1 d . . .
H41A H 0.3240 0.6389 -0.1030 0.053 Uiso 1 1 calc R . .
C42 C 0.1956(5) 0.6526(5) -0.1456(4) 0.0411(16) Uani 1 1 d . . .
H42A H 0.1465 0.7220 -0.1378 0.049 Uiso 1 1 calc R . .
C43 C 0.1619(5) 0.6008(5) -0.1774(3) 0.0375(15) Uani 1 1 d . . .
C44 C 0.2371(6) 0.4958(6) -0.1886(4) 0.0476(18) Uani 1 1 d . . .
H44A H 0.2153 0.4586 -0.2092 0.057 Uiso 1 1 calc R . .
C45 C 0.3430(6) 0.4484(6) -0.1691(4) 0.0456(17) Uani 1 1 d . . .
H45A H 0.3932 0.3798 -0.1780 0.055 Uiso 1 1 calc R . .
C46 C 0.0499(6) 0.6535(6) -0.2026(4) 0.0445(17) Uani 1 1 d . . .
C47 C 0.7546(6) -0.0300(5) -0.3705(4) 0.0432(16) Uani 1 1 d . . .
C48 C 0.7958(6) 0.6174(6) -0.3323(4) 0.0453(17) Uani 1 1 d . . .
C49 C 0.7373(5) 0.6788(5) -0.1204(4) 0.0413(16) Uani 1 1 d . . .
Cd1 Cd -0.12629(4) 0.72918(4) -0.28229(3) 0.03421(14) Uani 1 1 d . . .
Cd2 Cd -0.13599(4) 0.78804(4) -0.46509(3) 0.04264(16) Uani 1 1 d . . .
Cd3 Cd -0.15668(4) 0.78759(4) -0.10037(3) 0.04552(16) Uani 1 1 d . . .
N1 N 0.5323(4) 0.4271(4) -0.3721(3) 0.0389(13) Uani 1 1 d . . .
N2 N 0.4835(4) 0.4479(4) -0.1144(3) 0.0410(13) Uani 1 1 d . . .
N3 N -0.2177(14) 0.7132(10) -0.6321(6) 0.138(5) Uani 1 1 d . . .
N4 N -0.0182(12) 0.9518(10) -0.6757(6) 0.147(2) Uani 1 1 d . . .
O1 O -0.2209(6) 0.7451(6) -0.5283(4) 0.089(2) Uani 1 1 d . . .
O2 O -0.0161(4) 0.7476(4) -0.1944(3) 0.0553(13) Uani 1 1 d . A .
O3 O -0.0764(10) 0.8589(8) -0.5756(5) 0.147(2) Uani 1 1 d . . .
O4 O 0.0278(4) 0.6015(4) -0.2336(3) 0.0630(15) Uani 1 1 d . . .
O5 O 0.0084(4) 0.7475(4) -0.3859(3) 0.0525(13) Uani 1 1 d . . .
O6 O 0.0382(4) 0.6497(5) -0.4632(3) 0.0671(16) Uani 1 1 d . . .
O7 O 0.7792(4) -0.0917(4) -0.3131(3) 0.0498(12) Uani 1 1 d . . .
O8 O 0.7744(4) -0.0549(4) -0.4315(3) 0.0579(14) Uani 1 1 d . . .
O9 O 0.7737(4) 0.7158(4) -0.3608(3) 0.0509(12) Uani 1 1 d . . .
O10 O 0.8632(5) 0.5658(4) -0.2883(3) 0.0649(15) Uani 1 1 d . . .
O11 O 0.6740(5) -0.0699(4) -0.0523(4) 0.0719(17) Uani 1 1 d . . .
O12 O 0.8135(5) -0.0417(4) -0.1277(4) 0.0786(19) Uani 1 1 d . . .
O13 O 0.7469(4) 0.7490(4) -0.1762(3) 0.0465(11) Uani 1 1 d . . .
O14 O 0.7763(4) 0.6612(4) -0.0656(3) 0.0532(13) Uani 1 1 d . . .
O15A O -0.0339(10) 0.7338(11) -0.0259(7) 0.108(2) Uani 0.70 1 d PD A 1
N5A N 0.0380(9) 0.6907(11) 0.0738(7) 0.108(2) Uani 0.70 1 d PD A 1
C51A C -0.0119(8) 0.6792(11) 0.0332(7) 0.108(2) Uani 0.70 1 d PD A 1
C53A C 0.0620(12) 0.6231(12) 0.1450(7) 0.108(2) Uani 0.70 1 d PD A 1
H53A H 0.1005 0.6478 0.1653 0.162 Uiso 0.70 1 calc PR A 1
H53B H 0.1088 0.5493 0.1402 0.162 Uiso 0.70 1 calc PR A 1
H53C H -0.0077 0.6280 0.1759 0.162 Uiso 0.70 1 calc PR A 1
C52A C -0.0468(11) 0.5877(12) 0.0618(7) 0.108(2) Uani 0.70 1 d PD A 1
H52A H -0.0249 0.5514 0.1085 0.162 Uiso 0.70 1 calc PR A 1
H52B H -0.0107 0.5377 0.0297 0.162 Uiso 0.70 1 calc PR A 1
H52C H -0.1274 0.6155 0.0657 0.162 Uiso 0.70 1 calc PR A 1
C54A C 0.0732(12) 0.7820(12) 0.0454(8) 0.108(2) Uani 0.70 1 d PD A 1
H54A H 0.1102 0.7843 0.0800 0.162 Uiso 0.70 1 calc PR A 1
H54B H 0.0078 0.8490 0.0372 0.162 Uiso 0.70 1 calc PR A 1
H54C H 0.1243 0.7711 0.0010 0.162 Uiso 0.70 1 calc PR A 1
O15B O -0.0567(16) 0.7203(15) -0.0117(10) 0.059(3) Uani 0.30 1 d PD A 2
C51B C -0.0076(11) 0.7444(15) 0.0212(9) 0.059(3) Uani 0.30 1 d PD A 2
C52B C 0.0117(17) 0.8439(15) -0.0093(11) 0.059(3) Uani 0.30 1 d PD A 2
H52D H -0.0189 0.8794 -0.0535 0.088 Uiso 0.30 1 calc PR A 2
H52E H 0.0914 0.8250 -0.0186 0.088 Uiso 0.30 1 calc PR A 2
H52F H -0.0248 0.8916 0.0244 0.088 Uiso 0.30 1 calc PR A 2
N5B N 0.0259(13) 0.6867(15) 0.0788(10) 0.059(3) Uani 0.30 1 d PD A 2
C54B C 0.0081(18) 0.5854(16) 0.1124(11) 0.059(3) Uani 0.30 1 d PD A 2
H54D H 0.0398 0.5522 0.1563 0.088 Uiso 0.30 1 calc PR A 2
H54E H 0.0445 0.5362 0.0798 0.088 Uiso 0.30 1 calc PR A 2
H54F H -0.0714 0.6033 0.1227 0.088 Uiso 0.30 1 calc PR A 2
C53B C 0.0835(18) 0.7175(17) 0.1173(11) 0.059(3) Uani 0.30 1 d PD A 2
H53D H 0.1037 0.6643 0.1604 0.088 Uiso 0.30 1 calc PR A 2
H53E H 0.0335 0.7867 0.1297 0.088 Uiso 0.30 1 calc PR A 2
H53F H 0.1505 0.7213 0.0868 0.088 Uiso 0.30 1 calc PR A 2
C15 C -0.0295(14) 0.9858(12) -0.5720(7) 0.147(2) Uani 1 1 d . . .
H15A H -0.0041 1.0373 -0.6054 0.221 Uiso 1 1 calc R . .
H15B H 0.0259 0.9383 -0.5409 0.221 Uiso 1 1 calc R . .
H15C H -0.0999 1.0233 -0.5436 0.221 Uiso 1 1 calc R . .
C55 C -0.0305(14) 0.8827(12) -0.7192(7) 0.147(2) Uani 1 1 d . . .
H55A H -0.0087 0.9055 -0.7697 0.221 Uiso 1 1 calc R . .
H55B H -0.1076 0.8925 -0.7104 0.221 Uiso 1 1 calc R . .
H55C H 0.0174 0.8078 -0.7043 0.221 Uiso 1 1 calc R . .
O16 O 0.5367(18) 0.0507(17) 0.1311(10) 0.318(6) Uani 1 1 d D . .
C56 C 0.636(2) -0.036(2) 0.1374(6) 0.318(6) Uani 1 1 d D . .
C57 C 0.670(2) -0.155(2) 0.1480(12) 0.318(6) Uani 1 1 d D . .
H57A H 0.6052 -0.1673 0.1502 0.477 Uiso 1 1 calc R . .
H57B H 0.7008 -0.1913 0.1920 0.477 Uiso 1 1 calc R . .
H57C H 0.7261 -0.1825 0.1084 0.477 Uiso 1 1 calc R . .
N6 N 0.718(2) -0.020(2) 0.1340(7) 0.318(6) Uani 1 1 d D . .
C58 C 0.6991(19) 0.0990(19) 0.1232(12) 0.318(6) Uani 1 1 d D . .
H58A H 0.7696 0.1010 0.1218 0.477 Uiso 1 1 calc R . .
H58B H 0.6455 0.1303 0.1624 0.477 Uiso 1 1 calc R . .
H58C H 0.6706 0.1393 0.0787 0.477 Uiso 1 1 calc R . .
C59 C 0.834(2) -0.1000(19) 0.1402(12) 0.318(6) Uani 1 1 d D . .
H59A H 0.8806 -0.0637 0.1358 0.477 Uiso 1 1 calc R . .
H59B H 0.8619 -0.1408 0.1027 0.477 Uiso 1 1 calc R . .
H59C H 0.8356 -0.1479 0.1863 0.477 Uiso 1 1 calc R . .
O17 O 0.305(2) 0.8603(15) -0.3788(16) 0.234(9) Uani 0.50 1 d PD . .
C60 C 0.3706(18) 0.8725(12) -0.349(2) 0.234(9) Uani 0.50 1 d PD . .
C61 C 0.365(3) 0.841(2) -0.2713(18) 0.234(9) Uani 0.50 1 d PD . .
H61A H 0.3088 0.8129 -0.2514 0.351 Uiso 0.50 1 calc PR . .
H61B H 0.3450 0.9027 -0.2516 0.351 Uiso 0.50 1 calc PR . .
H61C H 0.4371 0.7861 -0.2596 0.351 Uiso 0.50 1 calc PR . .
N7 N 0.4417(19) 0.9052(13) -0.3688(18) 0.234(9) Uani 0.50 1 d PD . .
C63 C 0.517(3) 0.918(2) -0.3318(19) 0.234(9) Uani 0.50 1 d PD . .
H63A H 0.5640 0.9486 -0.3669 0.351 Uiso 0.50 1 calc PR . .
H63B H 0.5635 0.8486 -0.3065 0.351 Uiso 0.50 1 calc PR . .
H63C H 0.4715 0.9651 -0.2982 0.351 Uiso 0.50 1 calc PR . .
C62 C 0.453(2) 0.940(2) -0.4501(17) 0.234(9) Uani 0.50 1 d PD . .
H62A H 0.5103 0.9675 -0.4672 0.351 Uiso 0.50 1 calc PR . .
H62B H 0.3824 0.9961 -0.4634 0.351 Uiso 0.50 1 calc PR . .
H62C H 0.4745 0.8795 -0.4713 0.351 Uiso 0.50 1 calc PR . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C8 1.370(9) . ?
C1 C2 1.375(9) . ?
C1 H1A 0.9300 . ?
C2 C3 1.386(10) . ?
C2 H2A 0.9300 . ?
C3 C4 1.370(10) . ?
C3 C47 1.516(9) . ?
C4 C6 1.386(9) . ?
C4 H4A 0.9300 . ?
C5 N3 1.196(14) . ?
C5 O1 1.318(14) . ?
C5 C7 1.499(16) . ?
C6 C8 1.385(10) . ?
C6 H6A 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.454(7) . ?
C9 N3 1.546(17) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C19 1.377(9) . ?
C10 N1 1.396(7) . ?
C10 C12 1.395(9) . ?
C11 N3 1.437(14) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C14 1.385(9) . ?
C12 H12A 0.9300 . ?
C13 O3 1.172(15) . ?
C13 N4 1.236(16) . ?
C13 C15 1.414(18) . ?
C14 C16 1.378(9) . ?
C14 H14A 0.9300 . ?
C16 C18 1.388(9) . ?
C16 C48 1.495(9) . ?
C17 N4 1.386(15) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.382(9) . ?
C18 H18A 0.9300 . ?
C19 H19A 0.9300 . ?
C20 C25 1.394(8) . ?
C20 C21 1.397(9) . ?
C20 N1 1.416(7) . ?
C21 C22 1.360(9) . ?
C21 H21A 0.9300 . ?
C22 C23 1.388(9) . ?
C22 H22A 0.9300 . ?
C23 C24 1.392(9) . ?
C23 C26 1.483(9) . ?
C24 C25 1.381(9) . ?
C24 H24A 0.9300 . ?
C25 H25A 0.9300 . ?
C26 O5 1.251(8) . ?
C26 O6 1.265(8) . ?
C27 C28 1.372(9) . ?
C27 C32 1.398(9) . ?
C27 C49 1.503(9) . ?
C28 C29 1.373(9) . ?
C28 H28A 0.9300 . ?
C29 C30 1.398(9) . ?
C29 H29A 0.9300 . ?
C30 C31 1.371(9) . ?
C30 N2 1.431(8) . ?
C31 C32 1.384(9) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.374(9) . ?
C33 C38 1.387(10) . ?
C33 N2 1.418(8) . ?
C34 C35 1.381(10) . ?
C34 H34A 0.9300 . ?
C35 C36 1.387(10) . ?
C35 H35A 0.9300 . ?
C36 C37 1.384(10) . ?
C36 C39 1.492(10) . ?
C37 C38 1.359(10) . ?
C37 H37A 0.9300 . ?
C38 H38A 0.9300 . ?
C39 O11 1.243(10) . ?
C39 O12 1.259(10) . ?
C39 Cd3 2.643(8) 1_645 ?
C40 C45 1.377(9) . ?
C40 C41 1.377(9) . ?
C40 N2 1.415(8) . ?
C41 C42 1.398(9) . ?
C41 H41A 0.9300 . ?
C42 C43 1.369(9) . ?
C42 H42A 0.9300 . ?
C43 C44 1.407(9) . ?
C43 C46 1.493(9) . ?
C44 C45 1.377(9) . ?
C44 H44A 0.9300 . ?
C45 H45A 0.9300 . ?
C46 O2 1.247(8) . ?
C46 O4 1.256(8) . ?
C47 O7 1.228(8) . ?
C47 O8 1.274(8) . ?
C48 O10 1.243(8) . ?
C48 O9 1.269(8) . ?
C49 O14 1.235(8) . ?
C49 O13 1.275(8) . ?
C49 Cd3 2.711(7) 1_655 ?
Cd1 O7 2.234(4) 1_465 ?
Cd1 O4 2.255(5) . ?
Cd1 O13 2.316(5) 1_455 ?
Cd1 O5 2.386(5) . ?
Cd1 O9 2.402(5) 1_455 ?
Cd1 O10 2.436(5) 1_455 ?
Cd1 Cd2 3.4668(11) . ?
Cd2 O8 2.198(5) 1_465 ?
Cd2 O3 2.222(8) . ?
Cd2 O1 2.259(6) . ?
Cd2 O6 2.263(5) . ?
Cd2 O9 2.315(5) 1_455 ?
Cd2 O5 2.572(5) . ?
Cd3 O12 2.193(5) 1_465 ?
Cd3 O15B 2.203(17) . ?
Cd3 O15A 2.223(12) . ?
Cd3 O14 2.239(5) 1_455 ?
Cd3 O2 2.257(5) . ?
Cd3 O11 2.430(6) 1_465 ?
Cd3 O13 2.531(5) 1_455 ?
Cd3 C39 2.643(8) 1_465 ?
Cd3 C49 2.711(7) 1_455 ?
N4 C55 1.565(17) . ?
O7 Cd1 2.234(4) 1_645 ?
O8 Cd2 2.198(5) 1_645 ?
O9 Cd2 2.315(5) 1_655 ?
O9 Cd1 2.402(5) 1_655 ?
O10 Cd1 2.436(5) 1_655 ?
O11 Cd3 2.430(6) 1_645 ?
O12 Cd3 2.193(5) 1_645 ?
O13 Cd1 2.316(5) 1_655 ?
O13 Cd3 2.531(5) 1_655 ?
O14 Cd3 2.239(5) 1_655 ?
O15A C51A 1.219(14) . ?
N5A C51A 1.259(15) . ?
N5A C53A 1.468(14) . ?
N5A C54A 1.498(15) . ?
C51A C52A 1.498(15) . ?
C53A H53A 0.9600 . ?
C53A H53B 0.9600 . ?
C53A H53C 0.9600 . ?
C52A H52A 0.9600 . ?
C52A H52B 0.9600 . ?
C52A H52C 0.9600 . ?
C54A H54A 0.9600 . ?
C54A H54B 0.9600 . ?
C54A H54C 0.9600 . ?
O15B C51B 1.244(16) . ?
C51B N5B 1.245(17) . ?
C51B C52B 1.485(17) . ?
C52B H52D 0.9600 . ?
C52B H52E 0.9600 . ?
C52B H52F 0.9600 . ?
N5B C53B 1.483(17) . ?
N5B C54B 1.503(17) . ?
C54B H54D 0.9600 . ?
C54B H54E 0.9600 . ?
C54B H54F 0.9600 . ?
C53B H53D 0.9600 . ?
C53B H53E 0.9600 . ?
C53B H53F 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
O16 C56 1.337(17) . ?
C56 N6 1.212(18) . ?
C56 C57 1.504(18) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
N6 C59 1.463(17) . ?
N6 C58 1.552(17) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
O17 C60 1.285(18) . ?
C60 N7 1.187(18) . ?
C60 C61 1.454(19) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
N7 C63 1.497(18) . ?
N7 C62 1.518(18) . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?

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
C8 C1 C2 119.9(7) . . ?
C8 C1 H1A 120.0 . . ?
C2 C1 H1A 120.0 . . ?
C1 C2 C3 121.9(7) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C4 C3 C2 117.6(6) . . ?
C4 C3 C47 121.6(6) . . ?
C2 C3 C47 120.7(6) . . ?
C3 C4 C6 121.2(7) . . ?
C3 C4 H4A 119.4 . . ?
C6 C4 H4A 119.4 . . ?
N3 C5 O1 122.1(14) . . ?
N3 C5 C7 118.4(14) . . ?
O1 C5 C7 119.4(10) . . ?
C8 C6 C4 120.0(7) . . ?
C8 C6 H6A 120.0 . . ?
C4 C6 H6A 120.0 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C1 C8 C6 119.2(6) . . ?
C1 C8 N1 120.1(6) . . ?
C6 C8 N1 120.7(6) . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C10 N1 120.8(6) . . ?
C19 C10 C12 117.7(6) . . ?
N1 C10 C12 121.5(5) . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C10 121.2(6) . . ?
C14 C12 H12A 119.4 . . ?
C10 C12 H12A 119.4 . . ?
O3 C13 N4 132.8(17) . . ?
O3 C13 C15 116.5(14) . . ?
N4 C13 C15 110.7(14) . . ?
C16 C14 C12 120.4(6) . . ?
C16 C14 H14A 119.8 . . ?
C12 C14 H14A 119.8 . . ?
C14 C16 C18 118.5(6) . . ?
C14 C16 C48 120.8(6) . . ?
C18 C16 C48 120.6(6) . . ?
N4 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N4 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C16 120.8(6) . . ?
C19 C18 H18A 119.6 . . ?
C16 C18 H18A 119.6 . . ?
C10 C19 C18 121.2(7) . . ?
C10 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C25 C20 C21 117.8(6) . . ?
C25 C20 N1 120.6(5) . . ?
C21 C20 N1 121.6(5) . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 122.6(6) . . ?
C21 C22 H22A 118.7 . . ?
C23 C22 H22A 118.7 . . ?
C22 C23 C24 117.2(6) . . ?
C22 C23 C26 122.1(6) . . ?
C24 C23 C26 120.7(6) . . ?
C25 C24 C23 121.0(6) . . ?
C25 C24 H24A 119.5 . . ?
C23 C24 H24A 119.5 . . ?
C24 C25 C20 121.0(6) . . ?
C24 C25 H25A 119.5 . . ?
C20 C25 H25A 119.5 . . ?
O5 C26 O6 121.2(6) . . ?
O5 C26 C23 120.2(6) . . ?
O6 C26 C23 118.6(6) . . ?
C28 C27 C32 118.8(6) . . ?
C28 C27 C49 120.5(6) . . ?
C32 C27 C49 120.8(6) . . ?
C27 C28 C29 121.2(6) . . ?
C27 C28 H28A 119.4 . . ?
C29 C28 H28A 119.4 . . ?
C28 C29 C30 120.1(6) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C31 C30 C29 119.0(6) . . ?
C31 C30 N2 122.5(6) . . ?
C29 C30 N2 118.5(6) . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 H31A 119.6 . . ?
C32 C31 H31A 119.6 . . ?
C31 C32 C27 120.1(7) . . ?
C31 C32 H32A 120.0 . . ?
C27 C32 H32A 120.0 . . ?
C34 C33 C38 119.8(6) . . ?
C34 C33 N2 118.9(6) . . ?
C38 C33 N2 121.2(6) . . ?
C33 C34 C35 119.6(6) . . ?
C33 C34 H34A 120.2 . . ?
C35 C34 H34A 120.2 . . ?
C34 C35 C36 121.2(7) . . ?
C34 C35 H35A 119.4 . . ?
C36 C35 H35A 119.4 . . ?
C37 C36 C35 117.7(6) . . ?
C37 C36 C39 122.8(7) . . ?
C35 C36 C39 119.5(7) . . ?
C38 C37 C36 121.8(7) . . ?
C38 C37 H37A 119.1 . . ?
C36 C37 H37A 119.1 . . ?
C37 C38 C33 119.8(7) . . ?
C37 C38 H38A 120.1 . . ?
C33 C38 H38A 120.1 . . ?
O11 C39 O12 122.0(7) . . ?
O11 C39 C36 120.4(8) . . ?
O12 C39 C36 117.6(7) . . ?
O11 C39 Cd3 66.4(4) . 1_645 ?
O12 C39 Cd3 55.6(4) . 1_645 ?
C36 C39 Cd3 172.9(6) . 1_645 ?
C45 C40 C41 119.5(6) . . ?
C45 C40 N2 119.9(6) . . ?
C41 C40 N2 120.7(6) . . ?
C40 C41 C42 119.8(6) . . ?
C40 C41 H41A 120.1 . . ?
C42 C41 H41A 120.1 . . ?
C43 C42 C41 121.0(6) . . ?
C43 C42 H42A 119.5 . . ?
C41 C42 H42A 119.5 . . ?
C42 C43 C44 118.7(6) . . ?
C42 C43 C46 122.1(6) . . ?
C44 C43 C46 119.1(6) . . ?
C45 C44 C43 119.7(6) . . ?
C45 C44 H44A 120.1 . . ?
C43 C44 H44A 120.1 . . ?
C40 C45 C44 121.2(6) . . ?
C40 C45 H45A 119.4 . . ?
C44 C45 H45A 119.4 . . ?
O2 C46 O4 122.7(6) . . ?
O2 C46 C43 119.5(6) . . ?
O4 C46 C43 117.8(6) . . ?
O7 C47 O8 127.5(6) . . ?
O7 C47 C3 117.4(6) . . ?
O8 C47 C3 115.1(6) . . ?
O10 C48 O9 121.4(6) . . ?
O10 C48 C16 119.6(7) . . ?
O9 C48 C16 118.8(6) . . ?
O14 C49 O13 122.9(6) . . ?
O14 C49 C27 118.2(6) . . ?
O13 C49 C27 118.8(6) . . ?
O14 C49 Cd3 54.8(3) . 1_655 ?
O13 C49 Cd3 68.2(3) . 1_655 ?
C27 C49 Cd3 171.2(5) . 1_655 ?
O7 Cd1 O4 141.76(19) 1_465 . ?
O7 Cd1 O13 84.25(18) 1_465 1_455 ?
O4 Cd1 O13 97.46(19) . 1_455 ?
O7 Cd1 O5 85.55(18) 1_465 . ?
O4 Cd1 O5 83.87(19) . . ?
O13 Cd1 O5 164.99(16) 1_455 . ?
O7 Cd1 O9 86.68(17) 1_465 1_455 ?
O4 Cd1 O9 129.20(18) . 1_455 ?
O13 Cd1 O9 103.14(17) 1_455 1_455 ?
O5 Cd1 O9 87.20(17) . 1_455 ?
O7 Cd1 O10 138.68(17) 1_465 1_455 ?
O4 Cd1 O10 79.54(19) . 1_455 ?
O13 Cd1 O10 92.76(18) 1_455 1_455 ?
O5 Cd1 O10 102.16(19) . 1_455 ?
O9 Cd1 O10 53.82(17) 1_455 1_455 ?
O7 Cd1 Cd2 73.13(13) 1_465 . ?
O4 Cd1 Cd2 122.47(15) . . ?
O13 Cd1 Cd2 137.68(12) 1_455 . ?
O5 Cd1 Cd2 47.89(12) . . ?
O9 Cd1 Cd2 41.74(12) 1_455 . ?
O10 Cd1 Cd2 82.31(14) 1_455 . ?
O8 Cd2 O3 93.1(3) 1_465 . ?
O8 Cd2 O1 118.7(2) 1_465 . ?
O3 Cd2 O1 80.8(3) . . ?
O8 Cd2 O6 136.9(2) 1_465 . ?
O3 Cd2 O6 88.8(3) . . ?
O1 Cd2 O6 104.1(2) . . ?
O8 Cd2 O9 88.84(18) 1_465 1_455 ?
O3 Cd2 O9 168.2(3) . 1_455 ?
O1 Cd2 O9 88.1(2) . 1_455 ?
O6 Cd2 O9 97.7(2) . 1_455 ?
O8 Cd2 O5 85.19(18) 1_465 . ?
O3 Cd2 O5 106.9(3) . . ?
O1 Cd2 O5 155.0(2) . . ?
O6 Cd2 O5 53.45(17) . . ?
O9 Cd2 O5 84.81(16) 1_455 . ?
O8 Cd2 Cd1 74.82(14) 1_465 . ?
O3 Cd2 Cd1 147.8(3) . . ?
O1 Cd2 Cd1 131.34(19) . . ?
O6 Cd2 Cd1 80.96(15) . . ?
O9 Cd2 Cd1 43.68(11) 1_455 . ?
O5 Cd2 Cd1 43.48(11) . . ?
O12 Cd3 O15B 103.1(5) 1_465 . ?
O12 Cd3 O15A 96.3(4) 1_465 . ?
O15B Cd3 O15A 11.2(6) . . ?
O12 Cd3 O14 150.0(2) 1_465 1_455 ?
O15B Cd3 O14 93.7(5) . 1_455 ?
O15A Cd3 O14 103.6(3) . 1_455 ?
O12 Cd3 O2 92.3(2) 1_465 . ?
O15B Cd3 O2 100.0(5) . . ?
O15A Cd3 O2 91.5(3) . . ?
O14 Cd3 O2 109.27(19) 1_455 . ?
O12 Cd3 O11 56.2(2) 1_465 1_465 ?
O15B Cd3 O11 101.3(5) . 1_465 ?
O15A Cd3 O11 105.1(4) . 1_465 ?
O14 Cd3 O11 96.43(19) 1_455 1_465 ?
O2 Cd3 O11 145.21(19) . 1_465 ?
O12 Cd3 O13 111.2(2) 1_465 1_455 ?
O15B Cd3 O13 145.6(5) . 1_455 ?
O15A Cd3 O13 151.7(4) . 1_455 ?
O14 Cd3 O13 54.65(16) 1_455 1_455 ?
O2 Cd3 O13 81.18(17) . 1_455 ?
O11 Cd3 O13 95.95(18) 1_465 1_455 ?
O12 Cd3 C39 28.3(2) 1_465 1_465 ?
O15B Cd3 C39 104.2(5) . 1_465 ?
O15A Cd3 C39 102.4(4) . 1_465 ?
O14 Cd3 C39 123.4(2) 1_455 1_465 ?
O2 Cd3 C39 119.3(2) . 1_465 ?
O11 Cd3 C39 28.0(2) 1_465 1_465 ?
O13 Cd3 C39 105.0(2) 1_455 1_465 ?
O12 Cd3 C49 133.7(2) 1_465 1_455 ?
O15B Cd3 C49 119.7(5) . 1_455 ?
O15A Cd3 C49 128.7(4) . 1_455 ?
O14 Cd3 C49 26.79(19) 1_455 1_455 ?
O2 Cd3 C49 96.6(2) . 1_455 ?
O11 Cd3 C49 96.28(19) 1_465 1_455 ?
O13 Cd3 C49 27.88(18) 1_455 1_455 ?
C39 Cd3 C49 116.6(2) 1_465 1_455 ?
C10 N1 C20 123.2(5) . . ?
C10 N1 C8 117.4(5) . . ?
C20 N1 C8 119.3(5) . . ?
C40 N2 C33 120.1(5) . . ?
C40 N2 C30 120.4(5) . . ?
C33 N2 C30 118.1(5) . . ?
C5 N3 C11 126.9(16) . . ?
C5 N3 C9 114.3(12) . . ?
C11 N3 C9 118.7(12) . . ?
C13 N4 C17 139.8(15) . . ?
C13 N4 C55 111.7(12) . . ?
C17 N4 C55 108.4(11) . . ?
C5 O1 Cd2 125.8(7) . . ?
C46 O2 Cd3 123.8(5) . . ?
C13 O3 Cd2 145.1(11) . . ?
C46 O4 Cd1 102.7(4) . . ?
C26 O5 Cd1 122.7(5) . . ?
C26 O5 Cd2 85.5(4) . . ?
Cd1 O5 Cd2 88.64(15) . . ?
C26 O6 Cd2 99.6(4) . . ?
C47 O7 Cd1 133.2(5) . 1_645 ?
C47 O8 Cd2 131.3(4) . 1_645 ?
C48 O9 Cd2 129.1(5) . 1_655 ?
C48 O9 Cd1 92.5(4) . 1_655 ?
Cd2 O9 Cd1 94.58(16) 1_655 1_655 ?
C48 O10 Cd1 91.6(4) . 1_655 ?
C39 O11 Cd3 85.6(5) . 1_645 ?
C39 O12 Cd3 96.1(5) . 1_645 ?
C49 O13 Cd1 130.5(4) . 1_655 ?
C49 O13 Cd3 83.9(4) . 1_655 ?
Cd1 O13 Cd3 102.39(17) 1_655 1_655 ?
C49 O14 Cd3 98.4(4) . 1_655 ?
C51A O15A Cd3 141.5(10) . . ?
C51A N5A C53A 125.1(15) . . ?
C51A N5A C54A 115.6(14) . . ?
C53A N5A C54A 119.4(12) . . ?
O15A C51A N5A 127.1(17) . . ?
O15A C51A C52A 117.7(13) . . ?
N5A C51A C52A 115.3(14) . . ?
N5A C53A H53A 109.5 . . ?
N5A C53A H53B 109.5 . . ?
H53A C53A H53B 109.5 . . ?
N5A C53A H53C 109.5 . . ?
H53A C53A H53C 109.5 . . ?
H53B C53A H53C 109.5 . . ?
C51A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 109.5 . . ?
C51A C52A H52C 109.5 . . ?
H52A C52A H52C 109.5 . . ?
H52B C52A H52C 109.5 . . ?
N5A C54A H54A 109.5 . . ?
N5A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
N5A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C51B O15B Cd3 141.6(14) . . ?
O15B C51B N5B 121(2) . . ?
O15B C51B C52B 119.2(16) . . ?
N5B C51B C52B 119.4(18) . . ?
C51B C52B H52D 109.5 . . ?
C51B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
C51B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
C51B N5B C53B 120.4(19) . . ?
C51B N5B C54B 121.8(18) . . ?
C53B N5B C54B 117.8(15) . . ?
N5B C54B H54D 109.5 . . ?
N5B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
N5B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
N5B C53B H53D 109.5 . . ?
N5B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
N5B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
N4 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N6 C56 O16 118(3) . . ?
N6 C56 C57 109(3) . . ?
O16 C56 C57 133(2) . . ?
C56 C57 H57A 109.5 . . ?
C56 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C56 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C56 N6 C59 128(3) . . ?
C56 N6 C58 117(3) . . ?
C59 N6 C58 114.6(17) . . ?
N6 C58 H58A 109.5 . . ?
N6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N6 C59 H59A 109.5 . . ?
N6 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N6 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N7 C60 O17 136(4) . . ?
N7 C60 C61 105(3) . . ?
O17 C60 C61 119(2) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C60 N7 C63 135(4) . . ?
C60 N7 C62 108(3) . . ?
C63 N7 C62 117.3(18) . . ?
N7 C63 H63A 109.5 . . ?
N7 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
N7 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N7 C62 H62A 109.5 . . ?
N7 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N7 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7A O6 0.96 2.32 3.225(12) 157.8 .
C7 H7C O6 0.96 2.52 3.432(13) 159.4 2_564
C17 H17A O12 0.96 2.58 3.223(14) 124.5 2_664
C17 H17C O2 0.96 2.64 3.133(14) 112.1 2_574
C52B H52D O12 0.96 2.64 3.51(2) 150.7 1_465
C59 H59B N5A 0.96 2.55 3.30(2) 135.2 1_645
C59 H59B N5B 0.96 2.50 3.25(3) 135.5 1_645

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.190
_refine_diff_density_min         -1.105
_refine_diff_density_rms         0.117
