#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/62/4026246.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4026246
loop_
_publ_author_name
'Laura P. Hernández-Eguía'
'Eduardo C. Escudero-Adán'
'Julio R. Pinzón'
'Luis Echegoyen'
'Pablo Ballester'
_publ_section_title
;
 Complexation of Sc3N@C80 Endohedral Fullerene with Cyclic
 Zn-Bisporphyrins: Solid State and Solution Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3258
_journal_page_last               3265
_journal_paper_doi               10.1021/jo200154d
_journal_volume                  76
_journal_year                    2011
_chemical_formula_sum            'C170 H122.5 N8.5 O4 Sc1.5 Zn2'
_chemical_formula_weight         2546.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.573(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.2052(14)
_cell_length_b                   24.7010(12)
_cell_length_c                   31.3815(14)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.24
_cell_measurement_theta_min      2.24
_cell_volume                     24823(2)
_computing_cell_refinement       'Bruker APEX2 v2009.1-0'
_computing_data_collection       'Bruker APEX2 v2009.1-0'
_computing_data_reduction        'Bruker SAINT V7.60A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ESRF BM-16'
_diffrn_measurement_method
;
 Fullsphere data collection, phi scans
;
_diffrn_radiation_monochromator  Si111
_diffrn_radiation_source         Synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.73780
_diffrn_reflns_av_R_equivalents  0.1252
_diffrn_reflns_av_sigmaI/netI    0.1246
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            54250
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    0.528
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.95
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS Version 2008/1 Bruker-Nonius
 Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       Needle
_exptl_crystal_F_000             10604
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.608
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.806
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1832
_refine_ls_number_reflns         17620
_refine_ls_number_restraints     1773
_refine_ls_restrained_S_all      1.763
_refine_ls_R_factor_all          0.1867
_refine_ls_R_factor_gt           0.1325
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3027
_refine_ls_wR_factor_ref         0.3232
_reflns_number_gt                11620
_reflns_number_total             17620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo200154d_si_002.cif
_cod_data_source_block           lph005c801eqb_0m
_cod_original_cell_volume        24823.4(19)
_cod_original_formula_sum        'C170 H122.50 N8.50 O4 Sc1.50 Zn2'
_cod_database_code               4026246
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.46479(17) 0.3361(3) 0.45462(19) 0.0217(17) Uani 1 1 d . . .
C2 C 0.46978(18) 0.2964(3) 0.48978(19) 0.0242(17) Uani 1 1 d . . .
H2 H 0.4480 0.2778 0.4959 0.029 Uiso 1 1 calc R . .
C3 C 0.51139(18) 0.2905(3) 0.51248(19) 0.0252(13) Uani 1 1 d U . .
H3 H 0.5241 0.2679 0.5381 0.030 Uiso 1 1 calc R . .
C4 C 0.53271(18) 0.3249(3) 0.49060(19) 0.0239(11) Uani 1 1 d U . .
C5 C 0.57610(18) 0.3278(3) 0.50247(19) 0.0241(9) Uani 1 1 d U . .
C6 C 0.60323(18) 0.2938(3) 0.54155(19) 0.0265(10) Uani 1 1 d U . .
C7 C 0.60482(19) 0.2382(3) 0.5367(2) 0.0289(11) Uani 1 1 d U . .
C8 C 0.63093(19) 0.2070(3) 0.57360(19) 0.0298(12) Uani 1 1 d U . .
H8 H 0.6320 0.1689 0.5701 0.036 Uiso 1 1 calc R . .
C9 C 0.65475(19) 0.2301(3) 0.6142(2) 0.0309(11) Uani 1 1 d U . .
C10 C 0.65350(19) 0.2854(3) 0.6185(2) 0.0316(12) Uani 1 1 d U . .
H10 H 0.6701 0.3018 0.6464 0.038 Uiso 1 1 calc R . .
C11 C 0.62797(19) 0.3187(3) 0.5824(2) 0.0298(11) Uani 1 1 d U . .
C12 C 0.5798(2) 0.2094(3) 0.4935(2) 0.0316(16) Uani 1 1 d U . .
H12A H 0.5939 0.1758 0.4909 0.047 Uiso 1 1 calc R . .
H12B H 0.5771 0.2328 0.4673 0.047 Uiso 1 1 calc R . .
H12C H 0.5519 0.2010 0.4940 0.047 Uiso 1 1 calc R . .
C13 C 0.6803(2) 0.1941(3) 0.6519(2) 0.0403(17) Uani 1 1 d U . .
H13A H 0.6966 0.2162 0.6780 0.060 Uiso 1 1 d R . .
H13B H 0.6993 0.1730 0.6411 0.060 Uiso 1 1 d R . .
H13C H 0.6622 0.1694 0.6610 0.060 Uiso 1 1 d R . .
C14 C 0.6280(2) 0.3792(3) 0.5898(2) 0.0395(17) Uani 1 1 d U . .
H14A H 0.6479 0.3963 0.5779 0.059 Uiso 1 1 calc R . .
H14B H 0.6362 0.3867 0.6224 0.059 Uiso 1 1 calc R . .
H14C H 0.6000 0.3936 0.5738 0.059 Uiso 1 1 calc R . .
C15 C 0.59608(18) 0.3611(3) 0.47999(19) 0.0222(10) Uani 1 1 d U . .
C16 C 0.64085(18) 0.3619(3) 0.4894(2) 0.0253(11) Uani 1 1 d U . .
H16 H 0.6612 0.3406 0.5114 0.030 Uiso 1 1 calc R . .
C17 C 0.64821(18) 0.3981(3) 0.46144(19) 0.0245(11) Uani 1 1 d U . .
H17 H 0.6747 0.4069 0.4597 0.029 Uiso 1 1 calc R . .
C18 C 0.60856(17) 0.4212(3) 0.43438(19) 0.0217(11) Uani 1 1 d U . .
C19 C 0.60292(17) 0.4627(3) 0.40206(19) 0.0220(11) Uani 1 1 d U . .
C20 C 0.63959(18) 0.4848(3) 0.39206(19) 0.0234(10) Uani 1 1 d U . .
C21 C 0.65597(17) 0.4564(3) 0.36483(19) 0.0233(11) Uani 1 1 d U . .
H21 H 0.6468 0.4204 0.3562 0.028 Uiso 1 1 calc R . .
C22 C 0.68596(18) 0.4795(3) 0.3494(2) 0.0259(13) Uani 1 1 d U A .
C23 C 0.70060(19) 0.5319(3) 0.3630(2) 0.0289(19) Uani 1 1 d . . .
H23 H 0.7210 0.5481 0.3530 0.035 Uiso 1 1 calc R . .
C24 C 0.6847(2) 0.5591(3) 0.3913(2) 0.032(2) Uani 1 1 d . . .
H24 H 0.6949 0.5943 0.4013 0.039 Uiso 1 1 calc R . .
C25 C 0.6540(2) 0.5370(3) 0.4060(2) 0.035(2) Uani 1 1 d . . .
H25 H 0.6431 0.5572 0.4251 0.042 Uiso 1 1 calc R . .
C26 C 0.56400(17) 0.4865(3) 0.37671(19) 0.0196(16) Uani 1 1 d . . .
C27 C 0.55915(19) 0.5271(3) 0.3437(2) 0.033(2) Uani 1 1 d . . .
H27 H 0.5804 0.5419 0.3342 0.040 Uiso 1 1 calc R . .
C28 C 0.51747(19) 0.5411(3) 0.3278(2) 0.0282(18) Uani 1 1 d . . .
H28 H 0.5044 0.5678 0.3055 0.034 Uiso 1 1 calc R . .
C29 C 0.49791(18) 0.5079(3) 0.3512(2) 0.0252(18) Uani 1 1 d . . .
C30 C 0.45522(19) 0.5104(3) 0.34455(19) 0.0229(17) Uani 1 1 d . . .
C31 C 0.43041(18) 0.5523(3) 0.3109(2) 0.0253(17) Uani 1 1 d . . .
C32 C 0.40771(18) 0.5373(3) 0.26564(19) 0.0259(18) Uani 1 1 d . . .
C33 C 0.3894(2) 0.5765(3) 0.2344(2) 0.0320(19) Uani 1 1 d . . .
H33 H 0.3738 0.5659 0.2041 0.038 Uiso 1 1 calc R . .
C34 C 0.39281(19) 0.6320(3) 0.2451(2) 0.0324(19) Uani 1 1 d . . .
C35 C 0.4149(2) 0.6449(3) 0.2893(2) 0.037(2) Uani 1 1 d . . .
H35 H 0.4182 0.6820 0.2975 0.045 Uiso 1 1 calc R . .
C36 C 0.4330(2) 0.6064(3) 0.3231(2) 0.0290(19) Uani 1 1 d . . .
C37 C 0.4055(2) 0.4792(3) 0.2515(2) 0.042(2) Uani 1 1 d . . .
H37A H 0.3864 0.4757 0.2199 0.063 Uiso 1 1 calc R . .
H37B H 0.3952 0.4573 0.2713 0.063 Uiso 1 1 calc R . .
H37C H 0.4334 0.4667 0.2538 0.063 Uiso 1 1 calc R . .
C38 C 0.3748(3) 0.6723(3) 0.2080(3) 0.058(3) Uani 1 1 d . . .
H38A H 0.3792 0.7089 0.2209 0.087 Uiso 1 1 calc R . .
H38B H 0.3448 0.6656 0.1933 0.087 Uiso 1 1 calc R . .
H38C H 0.3885 0.6688 0.1855 0.087 Uiso 1 1 calc R . .
C39 C 0.4579(2) 0.6242(3) 0.3705(2) 0.049(2) Uani 1 1 d . . .
H39A H 0.4599 0.5942 0.3917 0.074 Uiso 1 1 calc R . .
H39B H 0.4440 0.6550 0.3788 0.074 Uiso 1 1 calc R . .
H39C H 0.4859 0.6349 0.3720 0.074 Uiso 1 1 calc R . .
C40 C 0.43449(19) 0.4750(3) 0.36329(19) 0.0236(17) Uani 1 1 d . . .
C41 C 0.38995(18) 0.4706(3) 0.3516(2) 0.0299(19) Uani 1 1 d . . .
H41 H 0.3698 0.4949 0.3326 0.036 Uiso 1 1 calc R . .
C42 C 0.38176(19) 0.4264(3) 0.3718(2) 0.0312(19) Uani 1 1 d . . .
H42 H 0.3549 0.4133 0.3692 0.037 Uiso 1 1 calc R . .
C43 C 0.42132(18) 0.4026(3) 0.39845(19) 0.0237(17) Uani 1 1 d . . .
C44 C 0.42620(18) 0.3565(3) 0.4264(2) 0.0242(17) Uani 1 1 d . . .
C45 C 0.38796(17) 0.3274(3) 0.4263(2) 0.0269(18) Uani 1 1 d . . .
C46 C 0.3579(2) 0.3542(3) 0.4396(2) 0.045(2) Uani 1 1 d . . .
H46 H 0.3630 0.3900 0.4513 0.054 Uiso 1 1 calc R . .
C47 C 0.3205(2) 0.3279(3) 0.4355(3) 0.049(2) Uani 1 1 d . . .
H47 H 0.3005 0.3456 0.4453 0.059 Uiso 1 1 calc R . .
C48 C 0.3125(2) 0.2763(4) 0.4173(3) 0.054(3) Uani 1 1 d . . .
H48 H 0.2869 0.2588 0.4144 0.065 Uiso 1 1 calc R . .
C49 C 0.3422(2) 0.2501(4) 0.4032(3) 0.051(2) Uani 1 1 d . . .
C50 C 0.37934(18) 0.2760(3) 0.4081(2) 0.0319(19) Uani 1 1 d . . .
H50 H 0.3995 0.2580 0.3987 0.038 Uiso 1 1 calc R . .
C51 C 0.71415(14) 0.47647(14) 0.28912(12) 0.0390(18) Uani 0.625(6) 1 d PDU A 1
H51A H 0.6955 0.5073 0.2754 0.047 Uiso 0.625(6) 1 calc PR A 1
H51B H 0.7424 0.4910 0.3057 0.047 Uiso 0.625(6) 1 calc PR A 1
C52 C 0.71580(9) 0.43982(11) 0.25355(12) 0.043(2) Uani 0.625(6) 1 d PDU A 1
H52A H 0.7255 0.4604 0.2321 0.052 Uiso 0.625(6) 1 calc PR A 1
H52B H 0.6871 0.4270 0.2365 0.052 Uiso 0.625(6) 1 calc PR A 1
C53 C 0.74390(10) 0.39061(11) 0.26984(8) 0.041(2) Uani 0.625(6) 1 d PDU A 1
H53A H 0.7722 0.4029 0.2889 0.049 Uiso 0.625(6) 1 calc PR A 1
H53B H 0.7329 0.3680 0.2891 0.049 Uiso 0.625(6) 1 calc PR A 1
C54 C 0.74704(8) 0.35734(9) 0.23228(11) 0.046(2) Uani 0.625(6) 1 d PDU A 1
H54A H 0.7736 0.3370 0.2440 0.055 Uiso 0.625(6) 1 calc PR A 1
H54B H 0.7492 0.3823 0.2085 0.055 Uiso 0.625(6) 1 calc PR A 1
C55 C 0.71346(12) 0.31811(9) 0.21006(10) 0.0432(19) Uani 0.625(6) 1 d PDU A 1
H55A H 0.7157 0.3070 0.1807 0.052 Uiso 0.625(6) 1 calc PR A 1
H55B H 0.6862 0.3364 0.2033 0.052 Uiso 0.625(6) 1 calc PR A 1
C56 C 0.71411(19) 0.26784(15) 0.2379(2) 0.0332(17) Uani 0.625(6) 1 d PDU A 1
H56A H 0.7161 0.2780 0.2692 0.040 Uiso 0.625(6) 1 calc PR A 1
H56B H 0.6883 0.2465 0.2238 0.040 Uiso 0.625(6) 1 calc PR A 1
C51' C 0.7269(2) 0.4696(2) 0.3020(3) 0.0390(18) Uani 0.375(6) 1 d PDU A 2
H51C H 0.7505 0.4865 0.3264 0.047 Uiso 0.375(6) 1 calc PR A 2
H51D H 0.7127 0.4980 0.2797 0.047 Uiso 0.375(6) 1 calc PR A 2
C52' C 0.74242(13) 0.4277(2) 0.2797(2) 0.043(2) Uani 0.375(6) 1 d PDU A 2
H52C H 0.7638 0.4064 0.3033 0.052 Uiso 0.375(6) 1 calc PR A 2
H52D H 0.7564 0.4453 0.2606 0.052 Uiso 0.375(6) 1 calc PR A 2
C53' C 0.70963(12) 0.38878(17) 0.2499(2) 0.041(2) Uani 0.375(6) 1 d PDU A 2
H53C H 0.6989 0.3664 0.2695 0.049 Uiso 0.375(6) 1 calc PR A 2
H53D H 0.6860 0.4099 0.2292 0.049 Uiso 0.375(6) 1 calc PR A 2
C54' C 0.72589(15) 0.35289(14) 0.22255(19) 0.046(2) Uani 0.375(6) 1 d PDU A 2
H54C H 0.7538 0.3401 0.2424 0.055 Uiso 0.375(6) 1 calc PR A 2
H54D H 0.7301 0.3750 0.1982 0.055 Uiso 0.375(6) 1 calc PR A 2
C55' C 0.7011(2) 0.30488(15) 0.20084(17) 0.0432(19) Uani 0.375(6) 1 d PDU A 2
H55C H 0.7081 0.2951 0.1738 0.052 Uiso 0.375(6) 1 calc PR A 2
H55D H 0.6711 0.3146 0.1901 0.052 Uiso 0.375(6) 1 calc PR A 2
C56' C 0.7079(4) 0.2558(2) 0.2315(3) 0.0332(17) Uani 0.375(6) 1 d PDU A 2
H56C H 0.7048 0.2658 0.2608 0.040 Uiso 0.375(6) 1 calc PR A 2
H56D H 0.6873 0.2273 0.2168 0.040 Uiso 0.375(6) 1 calc PR A 2
C57 C 0.2965(2) 0.1755(4) 0.3702(3) 0.057(3) Uani 1 1 d . . .
H57A H 0.2751 0.2004 0.3504 0.068 Uiso 1 1 calc R . .
H57B H 0.2894 0.1677 0.3976 0.068 Uiso 1 1 calc R . .
C58 C 0.2971(3) 0.1236(4) 0.3450(3) 0.059(3) Uani 1 1 d . . .
H58A H 0.2680 0.1118 0.3288 0.070 Uiso 1 1 calc R . .
H58B H 0.3100 0.1309 0.3218 0.070 Uiso 1 1 calc R . .
C59 C 0.3204(2) 0.0788(4) 0.3750(3) 0.058(3) Uani 1 1 d . . .
H59A H 0.3089 0.0438 0.3608 0.070 Uiso 1 1 calc R . .
H59B H 0.3159 0.0811 0.4045 0.070 Uiso 1 1 calc R . .
C60 C 0.3673(2) 0.0797(4) 0.3841(3) 0.058(3) Uani 1 1 d . . .
H60A H 0.3724 0.0771 0.3550 0.069 Uiso 1 1 calc R . .
H60B H 0.3795 0.1140 0.3992 0.069 Uiso 1 1 calc R . .
C61 C 0.3874(2) 0.0325(4) 0.4142(3) 0.055(2) Uani 1 1 d . . .
H61A H 0.3721 -0.0011 0.4012 0.066 Uiso 1 1 calc R . .
H61B H 0.3856 0.0380 0.4448 0.066 Uiso 1 1 calc R . .
C62 C 0.4336(2) 0.0263(4) 0.4189(2) 0.052(2) Uani 1 1 d . . .
H62A H 0.4361 0.0208 0.3887 0.063 Uiso 1 1 calc R . .
H62B H 0.4499 0.0588 0.4332 0.063 Uiso 1 1 calc R . .
C63 C 0.57882(18) -0.0542(3) 0.36991(19) 0.0247(18) Uani 1 1 d . . .
C64 C 0.5540(2) -0.0976(3) 0.3466(2) 0.044(2) Uani 1 1 d . . .
H64 H 0.5335 -0.1159 0.3553 0.052 Uiso 1 1 calc R . .
C65 C 0.5645(2) -0.1089(3) 0.3090(2) 0.036(2) Uani 1 1 d . . .
H65 H 0.5527 -0.1362 0.2868 0.043 Uiso 1 1 calc R . .
C66 C 0.59696(19) -0.0711(3) 0.3100(2) 0.0279(18) Uani 1 1 d . . .
C67 C 0.61491(18) -0.0674(3) 0.27672(18) 0.0202(16) Uani 1 1 d . . .
C68 C 0.60098(18) -0.1081(3) 0.2387(2) 0.0236(17) Uani 1 1 d . . .
C69 C 0.56891(19) -0.0955(3) 0.1984(2) 0.0262(18) Uani 1 1 d . . .
C70 C 0.5561(2) -0.1334(3) 0.1631(2) 0.0312(19) Uani 1 1 d . . .
H70 H 0.5346 -0.1238 0.1355 0.037 Uiso 1 1 calc R . .
C71 C 0.57360(19) -0.1834(3) 0.1672(2) 0.0275(18) Uani 1 1 d . . .
C72 C 0.6062(2) -0.1953(3) 0.2073(2) 0.036(2) Uani 1 1 d . . .
H72 H 0.6192 -0.2297 0.2104 0.044 Uiso 1 1 calc R . .
C73 C 0.6204(2) -0.1586(3) 0.2430(2) 0.0317(19) Uani 1 1 d . . .
C74 C 0.5482(2) -0.0411(3) 0.1939(2) 0.048(2) Uani 1 1 d . . .
H74A H 0.5248 -0.0392 0.1649 0.072 Uiso 1 1 calc R . .
H74B H 0.5685 -0.0127 0.1949 0.072 Uiso 1 1 calc R . .
H74C H 0.5379 -0.0359 0.2191 0.072 Uiso 1 1 calc R . .
C75 C 0.5580(2) -0.2233(3) 0.1291(2) 0.043(2) Uani 1 1 d . . .
H75A H 0.5813 -0.2454 0.1278 0.064 Uiso 1 1 calc R . .
H75B H 0.5454 -0.2039 0.1003 0.064 Uiso 1 1 calc R . .
H75C H 0.5370 -0.2467 0.1343 0.064 Uiso 1 1 calc R . .
C76 C 0.6560(2) -0.1739(3) 0.2864(3) 0.058(3) Uani 1 1 d . . .
H76A H 0.6447 -0.1822 0.3103 0.088 Uiso 1 1 calc R . .
H76B H 0.6756 -0.1435 0.2961 0.088 Uiso 1 1 calc R . .
H76C H 0.6705 -0.2057 0.2806 0.088 Uiso 1 1 calc R . .
C77 C 0.64404(17) -0.0285(3) 0.27499(18) 0.0190(16) Uani 1 1 d . . .
C78 C 0.66039(18) -0.0226(3) 0.23964(19) 0.0253(17) Uani 1 1 d . . .
H78 H 0.6539 -0.0447 0.2133 0.030 Uiso 1 1 calc R . .
C79 C 0.68687(18) 0.0200(3) 0.2501(2) 0.0259(17) Uani 1 1 d . . .
H79 H 0.7018 0.0340 0.2320 0.031 Uiso 1 1 calc R . .
C80 C 0.68827(17) 0.0401(2) 0.29366(19) 0.0189(16) Uani 1 1 d . . .
C81 C 0.71411(18) 0.0814(3) 0.3182(2) 0.0222(16) Uani 1 1 d . . .
C82 C 0.74229(18) 0.1081(3) 0.29756(18) 0.0207(16) Uani 1 1 d . . .
C83 C 0.77832(18) 0.0833(3) 0.2970(2) 0.0279(18) Uani 1 1 d . . .
H83 H 0.7855 0.0481 0.3095 0.033 Uiso 1 1 calc R . .
C84 C 0.80383(18) 0.1099(3) 0.2781(2) 0.0309(19) Uani 1 1 d . . .
H84 H 0.8286 0.0926 0.2779 0.037 Uiso 1 1 calc R . .
C85 C 0.7941(2) 0.1613(3) 0.2594(2) 0.0308(19) Uani 1 1 d . . .
H85 H 0.8122 0.1792 0.2469 0.037 Uiso 1 1 calc R . .
C86 C 0.7575(2) 0.1863(3) 0.2593(2) 0.0331(19) Uani 1 1 d . A .
C87 C 0.73216(18) 0.1598(3) 0.27879(19) 0.0276(18) Uani 1 1 d . . .
H87 H 0.7075 0.1771 0.2794 0.033 Uiso 1 1 calc R . .
C88 C 0.71734(17) 0.0976(3) 0.36217(19) 0.0208(13) Uani 1 1 d U . .
C89 C 0.74911(18) 0.1337(3) 0.39111(19) 0.0231(11) Uani 1 1 d U . .
H89 H 0.7707 0.1509 0.3836 0.028 Uiso 1 1 calc R . .
C90 C 0.74214(17) 0.1381(3) 0.43021(19) 0.0216(10) Uani 1 1 d U . .
H90 H 0.7583 0.1587 0.4559 0.026 Uiso 1 1 calc R . .
C91 C 0.70636(17) 0.1065(3) 0.42674(18) 0.0183(10) Uani 1 1 d U . .
C92 C 0.68782(17) 0.1036(3) 0.45998(18) 0.0207(9) Uani 1 1 d U . .
C93 C 0.70831(17) 0.1349(3) 0.50334(18) 0.0230(9) Uani 1 1 d U . .
C94 C 0.73241(19) 0.1070(3) 0.5421(2) 0.0297(11) Uani 1 1 d U . .
C95 C 0.75246(19) 0.1348(3) 0.5821(2) 0.0296(11) Uani 1 1 d U . .
H95 H 0.7689 0.1152 0.6083 0.035 Uiso 1 1 calc R . .
C96 C 0.74912(18) 0.1904(3) 0.58483(19) 0.0269(11) Uani 1 1 d U . .
C97 C 0.72384(17) 0.2174(3) 0.54632(18) 0.0249(11) Uani 1 1 d U . .
H97 H 0.7201 0.2554 0.5478 0.030 Uiso 1 1 calc R . .
C98 C 0.70372(17) 0.1905(3) 0.50545(19) 0.0229(11) Uani 1 1 d U . .
C99 C 0.7370(2) 0.0459(3) 0.5410(2) 0.0454(19) Uani 1 1 d U . .
H99A H 0.7605 0.0342 0.5678 0.068 Uiso 1 1 calc R . .
H99B H 0.7423 0.0356 0.5133 0.068 Uiso 1 1 calc R . .
H99C H 0.7113 0.0286 0.5411 0.068 Uiso 1 1 calc R . .
C100 C 0.7719(2) 0.2209(3) 0.6282(2) 0.0362(17) Uani 1 1 d U . .
H10A H 0.7890 0.2491 0.6213 0.054 Uiso 1 1 d R . .
H10B H 0.7899 0.1963 0.6513 0.054 Uiso 1 1 d R . .
H10C H 0.7516 0.2377 0.6396 0.054 Uiso 1 1 d R . .
C101 C 0.6771(2) 0.2234(3) 0.4645(2) 0.0298(16) Uani 1 1 d U . .
H10D H 0.6833 0.2123 0.4376 0.045 Uiso 1 1 calc R . .
H10E H 0.6834 0.2620 0.4704 0.045 Uiso 1 1 calc R . .
H10F H 0.6475 0.2170 0.4592 0.045 Uiso 1 1 calc R . .
C102 C 0.65233(18) 0.0729(3) 0.45645(19) 0.0225(10) Uani 1 1 d U . .
C103 C 0.63255(17) 0.0718(3) 0.49015(19) 0.0239(11) Uani 1 1 d U . .
H103 H 0.6398 0.0929 0.5171 0.029 Uiso 1 1 calc R . .
C104 C 0.60181(18) 0.0349(3) 0.47575(19) 0.0246(11) Uani 1 1 d U . .
H104 H 0.5829 0.0255 0.4906 0.030 Uiso 1 1 calc R . .
C105 C 0.60252(17) 0.0122(3) 0.43385(18) 0.0218(11) Uani 1 1 d U . .
C106 C 0.57691(17) -0.0303(3) 0.40986(19) 0.0243(11) Uani 1 1 d U . .
C107 C 0.54642(18) -0.0530(3) 0.42980(19) 0.0276(11) Uani 1 1 d U . .
C108 C 0.51174(18) -0.0239(3) 0.42915(19) 0.0299(11) Uani 1 1 d U . .
H108 H 0.5072 0.0113 0.4161 0.036 Uiso 1 1 calc R . .
C109 C 0.48356(19) -0.0451(3) 0.4472(2) 0.0332(11) Uani 1 1 d U . .
C110 C 0.4917(2) -0.0949(3) 0.4688(2) 0.0389(12) Uani 1 1 d U . .
H110 H 0.4732 -0.1088 0.4828 0.047 Uiso 1 1 calc R . .
C111 C 0.5258(2) -0.1242(3) 0.4704(2) 0.0413(15) Uani 1 1 d U . .
H111 H 0.5305 -0.1589 0.4843 0.050 Uiso 1 1 calc R . .
C112 C 0.55399(4) -0.10305(6) 0.45125(4) 0.040(2) Uani 1 1 d . . .
H112 H 0.5783 -0.1230 0.4530 0.048 Uiso 1 1 calc R . .
C4C C 0.28915(4) 0.08432(6) 0.55162(4) 0.117(5) Uani 1 1 d R . .
C7C C 0.32189(4) 0.10826(6) 0.53674(4) 0.231(11) Uani 1 1 d R . .
H7C1 H 0.3180 0.0959 0.5059 0.347 Uiso 1 1 calc R . .
H7C2 H 0.3494 0.0969 0.5575 0.347 Uiso 1 1 calc R . .
H7C3 H 0.3199 0.1478 0.5370 0.347 Uiso 1 1 calc R . .
C1C C 0.22600(4) 0.03219(6) 0.57562(4) 0.093(4) Uani 1 1 d R . .
C8C C 0.19471(4) 0.00447(6) 0.59016(4) 0.209(6) Uani 1 1 d R . .
H8C1 H 0.1668 0.0107 0.5676 0.314 Uiso 1 1 calc R . .
H8C2 H 0.1959 0.0187 0.6197 0.314 Uiso 1 1 calc R . .
H8C3 H 0.2006 -0.0345 0.5928 0.314 Uiso 1 1 calc R . .
C3C C 0.25371(4) 0.06595(6) 0.51834(4) 0.088(4) Uani 1 1 d R . .
H3C H 0.2496 0.0702 0.4870 0.106 Uiso 1 1 calc R . .
C2C C 0.22377(4) 0.04062(6) 0.53264(4) 0.083(4) Uani 1 1 d R . .
H2C H 0.1993 0.0281 0.5094 0.100 Uiso 1 1 calc R . .
C6C C 0.25911(4) 0.05410(6) 0.60824(4) 0.087(4) Uani 1 1 d R . .
H6C H 0.2603 0.0516 0.6389 0.104 Uiso 1 1 calc R . .
C5C C 0.29128(4) 0.07985(6) 0.59983(4) 0.089(4) Uani 1 1 d R . .
H5C H 0.3142 0.0944 0.6240 0.107 Uiso 1 1 calc R . .
N1 N 0.50362(4) 0.35259(6) 0.45587(4) 0.0222(14) Uani 1 1 d R . .
N2 N 0.57708(4) 0.39823(6) 0.44636(4) 0.0206(14) Uani 1 1 d R . .
N3 N 0.52701(4) 0.47484(6) 0.38161(4) 0.0215(14) Uani 1 1 d R . .
N4 N 0.45298(4) 0.43214(6) 0.39305(4) 0.0193(13) Uani 1 1 d R . .
N5 N 0.60509(4) -0.03796(6) 0.34760(4) 0.0208(14) Uani 1 1 d R . .
N6 N 0.66114(4) 0.01014(6) 0.30822(4) 0.0179(13) Uani 1 1 d R . .
N7 N 0.69204(4) 0.08006(6) 0.38524(4) 0.0167(13) Uani 1 1 d R . .
N8 N 0.63270(4) 0.03609(6) 0.42182(4) 0.0192(14) Uani 1 1 d R . .
O1 O 0.69861(4) 0.44762(6) 0.32096(4) 0.0413(14) Uani 1 1 d R . .
O2 O 0.74994(4) 0.23669(6) 0.23926(4) 0.0422(14) Uani 1 1 d R . .
O3 O 0.33665(4) 0.20000(6) 0.38321(4) 0.0610(18) Uani 1 1 d R . .
O4 O 0.44813(4) -0.02021(6) 0.44705(4) 0.0470(15) Uani 1 1 d R . .
N1A N 0.5000 0.2204 0.2500 0.013 Uani 0.50 1 d PD B -1
C1A C 0.608313(14) 0.18649(2) 0.354139(15) 0.0545(10) Uani 0.50 1 d PGU C -1
C2A C 0.617711(15) 0.23966(2) 0.343619(17) 0.0575(10) Uani 0.50 1 d PGU C -1
C3A C 0.596285(15) 0.28146(2) 0.358533(16) 0.0562(10) Uani 0.50 1 d PGU C -1
C4A C 0.575060(15) 0.25025(2) 0.381962(16) 0.0513(10) Uani 0.50 1 d PGU C -1
C5A C 0.580641(14) 0.19195(2) 0.381249(15) 0.0508(10) Uani 0.50 1 d PGU C -1
C6A C 0.549928(15) 0.15461(2) 0.377074(18) 0.0508(10) Uani 0.50 1 d PGU C -1
C7A C 0.550097(15) 0.10596(2) 0.350052(19) 0.0529(10) Uani 0.50 1 d PGU C -1
C8A C 0.575538(16) 0.09935(2) 0.324900(17) 0.0572(10) Uani 0.50 1 d PGU C -1
C9A C 0.605180(15) 0.14051(2) 0.329024(16) 0.0573(10) Uani 0.50 1 d PGU C -1
C10A C 0.615612(19) 0.14813(2) 0.286856(17) 0.0607(11) Uani 0.50 1 d PGU C -1
C11A C 0.62531(2) 0.20224(2) 0.276143(18) 0.0634(11) Uani 0.50 1 d PGU C -1
C12A C 0.626213(19) 0.24869(2) 0.301388(19) 0.0626(11) Uani 0.50 1 d PGU C -1
C13A C 0.61328(2) 0.29748(2) 0.28094(2) 0.0641(11) Uani 0.50 1 d PGU C -1
C14A C 0.59043(2) 0.33706(2) 0.294807(19) 0.0634(10) Uani 0.50 1 d PGU C -1
C15A C 0.581622(17) 0.32852(2) 0.334769(18) 0.0610(10) Uani 0.50 1 d PGU C -1
C16A C 0.548395(18) 0.34793(2) 0.336010(19) 0.0621(10) Uani 0.50 1 d PGU C -1
C17A C 0.522581(16) 0.31513(2) 0.36271(2) 0.0585(11) Uani 0.50 1 d PGU C -1
C18A C 0.536127(15) 0.26748(2) 0.382426(18) 0.0531(11) Uani 0.50 1 d PGU C -1
C19A C 0.503730(16) 0.22666(2) 0.38047(2) 0.0531(11) Uani 0.50 1 d PGU C -1
C20A C 0.511816(16) 0.17105(2) 0.37818(2) 0.0513(11) Uani 0.50 1 d PGU C -1
C21A C 0.473417(15) 0.14754(2) 0.35326(3) 0.0525(12) Uani 0.50 1 d PGU C -1
C22A C 0.438629(15) 0.18959(3) 0.33994(3) 0.0573(12) Uani 0.50 1 d PGU C -1
C23A C 0.459304(15) 0.24003(3) 0.35864(3) 0.0565(12) Uani 0.50 1 d PGU C -1
C24A C 0.445835(15) 0.28674(3) 0.33468(3) 0.0589(12) Uani 0.50 1 d PGU C -1
C25A C 0.476025(16) 0.32668(2) 0.33792(2) 0.0617(11) Uani 0.50 1 d PGU C -1
C26A C 0.475382(19) 0.36309(2) 0.30078(2) 0.0634(11) Uani 0.50 1 d PGU C -1
C27A C 0.51471(2) 0.37566(2) 0.29910(2) 0.0661(10) Uani 0.50 1 d PGU C -1
C28A C 0.52285(2) 0.38274(2) 0.26008(2) 0.0670(10) Uani 0.50 1 d PGU C -1
C29A C 0.56178(2) 0.36482(2) 0.25614(2) 0.0654(11) Uani 0.50 1 d PGU C -1
C30A C 0.59803(3) 0.29949(3) 0.23113(2) 0.0651(11) Uani 0.50 1 d PGU C -1
C31A C 0.56524(3) 0.34254(3) 0.21695(2) 0.0630(11) Uani 0.50 1 d PGU C -1
C32A C 0.471358(16) 0.10357(2) 0.32603(3) 0.0564(11) Uani 0.50 1 d PGU C -1
C33A C 0.507465(16) 0.08134(2) 0.32421(2) 0.0559(10) Uani 0.50 1 d PGU C -1
C34A C 0.512739(18) 0.05879(2) 0.28109(2) 0.0585(11) Uani 0.50 1 d PGU C -1
C35A C 0.552212(18) 0.07031(2) 0.283248(19) 0.0580(10) Uani 0.50 1 d PGU C -1
C36A C 0.56034(2) 0.08061(3) 0.240994(17) 0.0602(11) Uani 0.50 1 d PGU C -1
C37A C 0.59411(2) 0.11906(3) 0.243917(17) 0.0615(11) Uani 0.50 1 d PGU C -1
C38A C 0.58947(3) 0.15546(3) 0.206928(17) 0.0608(12) Uani 0.50 1 d PGU C -1
C39A C 0.60892(3) 0.20611(3) 0.226687(18) 0.0657(12) Uani 0.50 1 d PGU C -1
C40A C 0.404951(14) 0.18737(3) 0.29582(3) 0.0588(12) Uani 0.50 1 d PGU C -1
C1AA C 0.39191(3) 0.25450(4) 0.14555(3) 0.0593(10) Uani 0.50 1 d PGU C -1
C2AA C 0.38251(2) 0.20134(4) 0.15607(3) 0.0599(10) Uani 0.50 1 d PGU C -1
C3AA C 0.40394(3) 0.15952(4) 0.14116(3) 0.0600(10) Uani 0.50 1 d PGU C -1
C4AA C 0.42517(3) 0.19074(4) 0.11773(2) 0.0579(10) Uani 0.50 1 d PGU C -1
C5AA C 0.41959(3) 0.24903(4) 0.11844(2) 0.0573(10) Uani 0.50 1 d PGU C -1
C6AA C 0.45029(3) 0.28638(4) 0.122619(19) 0.0609(10) Uani 0.50 1 d PGU C -1
C7AA C 0.45013(3) 0.33503(3) 0.14964(2) 0.0639(10) Uani 0.50 1 d PGU C -1
C8AA C 0.42469(3) 0.34164(3) 0.17480(2) 0.0659(10) Uani 0.50 1 d PGU C -1
C9AA C 0.39505(3) 0.30047(3) 0.17067(3) 0.0624(10) Uani 0.50 1 d PGU C -1
C10' C 0.38461(2) 0.29287(3) 0.21284(3) 0.0648(11) Uani 0.50 1 d PGU C -1
C11' C 0.374915(17) 0.23875(3) 0.22355(3) 0.0644(11) Uani 0.50 1 d PGU C -1
C12' C 0.374012(19) 0.19230(3) 0.19831(3) 0.0631(11) Uani 0.50 1 d PGU C -1
C13' C 0.386946(17) 0.14351(3) 0.21876(3) 0.0614(11) Uani 0.50 1 d PGU C -1
C14' C 0.40979(2) 0.10393(3) 0.20489(3) 0.0623(10) Uani 0.50 1 d PGU C -1
C15' C 0.41861(2) 0.11248(3) 0.16493(3) 0.0619(10) Uani 0.50 1 d PGU C -1
C16' C 0.45183(3) 0.09306(3) 0.16369(2) 0.0631(10) Uani 0.50 1 d PGU C -1
C17' C 0.47764(3) 0.12586(3) 0.136986(19) 0.0627(11) Uani 0.50 1 d PGU C -1
C18' C 0.46410(3) 0.17351(4) 0.117271(18) 0.0610(11) Uani 0.50 1 d PGU C -1
C19' C 0.49649(3) 0.21433(3) 0.119222(15) 0.0629(12) Uani 0.50 1 d PGU C -1
C20' C 0.48841(4) 0.26994(3) 0.121518(16) 0.0632(11) Uani 0.50 1 d PGU C -1
C21' C 0.52680(3) 0.29345(3) 0.146450(17) 0.0641(12) Uani 0.50 1 d PGU C -1
C22' C 0.56159(3) 0.25141(3) 0.159760(17) 0.0661(12) Uani 0.50 1 d PGU C -1
C23' C 0.54092(3) 0.20097(3) 0.141059(15) 0.0646(12) Uani 0.50 1 d PGU C -1
C24' C 0.55439(3) 0.15425(3) 0.165016(16) 0.0622(12) Uani 0.50 1 d PGU C -1
C25' C 0.52420(3) 0.11431(3) 0.161778(17) 0.0638(11) Uani 0.50 1 d PGU C -1
C26' C 0.52484(3) 0.07790(3) 0.198913(19) 0.0607(11) Uani 0.50 1 d PGU C -1
C27' C 0.48551(2) 0.06533(3) 0.20059(2) 0.0624(11) Uani 0.50 1 d PGU C -1
C28' C 0.47737(2) 0.05825(3) 0.23962(3) 0.0619(11) Uani 0.50 1 d PGU C -1
C29' C 0.438451(18) 0.07617(3) 0.24356(3) 0.0611(11) Uani 0.50 1 d PGU C -1
C30' C 0.402196(15) 0.14150(3) 0.26856(3) 0.0600(12) Uani 0.50 1 d PGU C -1
C31' C 0.434982(16) 0.09845(3) 0.28274(3) 0.0572(11) Uani 0.50 1 d PGU C -1
C32' C 0.52887(3) 0.33741(3) 0.173664(18) 0.0652(11) Uani 0.50 1 d PGU C -1
C33' C 0.49276(3) 0.35966(3) 0.175489(19) 0.0653(11) Uani 0.50 1 d PGU C -1
C34' C 0.48748(3) 0.38221(3) 0.21861(2) 0.0657(11) Uani 0.50 1 d PGU C -1
C35' C 0.44800(2) 0.37068(3) 0.21645(2) 0.0653(10) Uani 0.50 1 d PGU C -1
C36' C 0.43989(2) 0.36038(3) 0.25871(3) 0.0669(11) Uani 0.50 1 d PGU C -1
C37' C 0.406114(18) 0.32193(3) 0.25578(3) 0.0665(11) Uani 0.50 1 d PGU C -1
C38' C 0.410751(15) 0.28553(3) 0.29277(3) 0.0609(12) Uani 0.50 1 d PGU C -1
C39' C 0.391306(14) 0.23488(3) 0.27301(3) 0.0646(12) Uani 0.50 1 d PGU C -1
C40' C 0.59527(3) 0.25362(3) 0.203872(19) 0.0650(12) Uani 0.50 1 d PGU C -1
C1B C 0.47288(6) 0.53046(4) 0.01424(3) 0.052(3) Uani 1 1 d G . .
C2B C 0.45971(6) 0.48269(5) -0.00926(3) 0.062(3) Uani 1 1 d G . .
H2BA H 0.4317 0.4706 -0.0166 0.074 Uiso 1 1 calc R . .
C3B C 0.48853(6) 0.45217(5) -0.02225(3) 0.056(3) Uani 1 1 d G . .
H3BA H 0.4801 0.4184 -0.0371 0.068 Uiso 1 1 calc R . .
C4B C 0.43965(6) 0.56193(4) 0.02915(3) 0.078(3) Uani 1 1 d G . .
H4BA H 0.4523 0.5950 0.0455 0.116 Uiso 1 1 calc R . .
H4BB H 0.4303 0.5388 0.0491 0.116 Uiso 1 1 calc R . .
H4BC H 0.4157 0.5715 0.0021 0.116 Uiso 1 1 calc R . .
Zn1 Zn 0.51531(2) 0.41667(2) 0.42140(2) 0.02081(19) Uani 1 1 d G . .
Zn2 Zn 0.648561(18) 0.02155(2) 0.36622(2) 0.01935(19) Uani 1 1 d G . .
C1D C 0.6958(3) 0.7288(4) 0.4061(3) 0.071(2) Uani 0.50 1 d PGU D 3
H1DB H 0.6878 0.6907 0.4001 0.106 Uiso 0.50 1 calc PR D 3
H1DC H 0.7105 0.7406 0.3860 0.106 Uiso 0.50 1 calc PR D 3
H1DD H 0.6707 0.7510 0.4004 0.106 Uiso 0.50 1 calc PR D 3
C2D C 0.7255(3) 0.7357(4) 0.4575(3) 0.044(2) Uani 0.50 1 d PGU . 3
C3D C 0.7367(4) 0.7914(4) 0.4677(3) 0.050(2) Uani 0.50 1 d PGU D 3
H3DB H 0.7273 0.8195 0.4457 0.059 Uiso 0.50 1 calc PR D 3
C4D C 0.7637(4) 0.8012(6) 0.5143(4) 0.061(2) Uani 0.50 1 d PGU . 3
H4DB H 0.7733 0.8369 0.5233 0.073 Uiso 0.50 1 calc PR D 3
C1D' C 0.65546(17) 0.6813(5) 0.4481(4) 0.061(2) Uani 0.25 1 d PGDU E 2
H1DA H 0.6673 0.6528 0.4689 0.073 Uiso 0.25 1 calc PR E 2
C2D' C 0.6811(2) 0.7155(5) 0.4344(4) 0.037(2) Uani 0.25 1 d PGDU E 2
C3D' C 0.6638(3) 0.7572(6) 0.4039(5) 0.049(2) Uani 0.25 1 d PGDU E 2
H3DA H 0.6813 0.7806 0.3946 0.059 Uiso 0.25 1 calc PR E 2
C4D' C 0.6208(4) 0.7648(6) 0.3872(5) 0.035(2) Uani 0.25 1 d PGU E 2
H4DA H 0.6089 0.7934 0.3663 0.042 Uiso 0.25 1 calc PR E 2
C5D' C 0.5951(2) 0.7307(6) 0.4009(5) 0.058(2) Uani 0.25 1 d PGDU E 2
C6D' C 0.61245(16) 0.6889(5) 0.4314(4) 0.047(2) Uani 0.25 1 d PGU E 2
H6DA H 0.5949 0.6656 0.4407 0.056 Uiso 0.25 1 calc PR E 2
C7D' C 0.7253(2) 0.7001(12) 0.4399(10) 0.099(2) Uani 0.25 1 d PDU E 2
H7DA H 0.7343 0.6695 0.4610 0.149 Uiso 0.25 1 calc PR E 2
H7DB H 0.7439 0.7310 0.4521 0.149 Uiso 0.25 1 calc PR E 2
H7DC H 0.7266 0.6898 0.4103 0.149 Uiso 0.25 1 calc PR E 2
C8D' C 0.5499(2) 0.7465(10) 0.3780(10) 0.082(2) Uani 0.25 1 d PDU E 2
H8DA H 0.5322 0.7222 0.3881 0.122 Uiso 0.25 1 calc PR E 2
H8DB H 0.5423 0.7436 0.3449 0.122 Uiso 0.25 1 calc PR E 2
H8DC H 0.5459 0.7838 0.3861 0.122 Uiso 0.25 1 calc PR E 2
C1E C 0.6019(2) 0.7491(3) 0.43428(16) 0.0282(14) Uani 0.25 1 d PGDU F 1
C2E C 0.5849(4) 0.7829(4) 0.3969(2) 0.0285(14) Uani 0.25 1 d PGU F 1
H2EA H 0.5896 0.8208 0.4001 0.034 Uiso 0.25 1 calc PR F 1
C3E C 0.5612(4) 0.7612(5) 0.3549(2) 0.0294(14) Uani 0.25 1 d PGDU F 1
H3EA H 0.5496 0.7843 0.3293 0.035 Uiso 0.25 1 calc PR F 1
C4E C 0.5544(5) 0.7057(6) 0.3503(3) 0.0294(14) Uani 0.25 1 d PGDU F 1
C5E C 0.5713(5) 0.6719(4) 0.3876(4) 0.0294(14) Uani 0.25 1 d PGU F 1
H5EA H 0.5666 0.6339 0.3845 0.035 Uiso 0.25 1 calc PR F 1
C6E C 0.5950(4) 0.6935(3) 0.4296(3) 0.0286(15) Uani 0.25 1 d PGU F 1
H6EA H 0.6066 0.6704 0.4552 0.034 Uiso 0.25 1 calc PR F 1
C7E C 0.6276(4) 0.7711(6) 0.4805(3) 0.029(2) Uani 0.25 1 d PDU F 1
H7EA H 0.6303 0.8104 0.4785 0.043 Uiso 0.25 1 calc PR F 1
H7EB H 0.6554 0.7545 0.4906 0.043 Uiso 0.25 1 calc PR F 1
H7EC H 0.6138 0.7626 0.5023 0.043 Uiso 0.25 1 calc PR F 1
C8E C 0.5277(5) 0.6937(9) 0.3015(3) 0.030(2) Uani 0.25 1 d PDU F 1
H8EA H 0.5223 0.6547 0.2979 0.045 Uiso 0.25 1 calc PR F 1
H8EB H 0.5424 0.7053 0.2813 0.045 Uiso 0.25 1 calc PR F 1
H8EC H 0.5012 0.7132 0.2937 0.045 Uiso 0.25 1 calc PR F 1
Sc1 Sc 0.5033 0.1823 0.3078 0.053 Uani 0.40 1 d PDU . 1
Sc2 Sc 0.5095 0.3034 0.2621 0.053 Uani 0.20 1 d PDU . 1
Sc3 Sc 0.5247 0.1599 0.2978 0.071 Uani 0.18 1 d PDU G -2
Sc4 Sc 0.5067 0.2967 0.2746 0.071 Uani 0.18 1 d PDU G -2
Sc5 Sc 0.4724 0.2026 0.1859 0.071 Uani 0.18 1 d PDU G -2
Sc6 Sc 0.4566 0.2409 0.1918 0.084 Uani 0.13 1 d PDU H -3
Sc7 Sc 0.5283 0.2784 0.2981 0.084 Uani 0.13 1 d PDU H -3
Sc8 Sc 0.5190 0.1434 0.2659 0.084 Uani 0.13 1 d PDU H -3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 C1 C44 126.7(5) . .
N1 C1 C2 109.0(4) . .
C44 C1 C2 124.1(6) . .
C3 C2 C1 107.1(6) . .
C2 C3 C4 107.4(5) . .
N1 C4 C5 126.3(5) . .
N1 C4 C3 109.0(5) . .
C5 C4 C3 124.7(5) . .
C4 C5 C15 123.6(5) . .
C4 C5 C6 118.7(6) . .
C15 C5 C6 117.7(5) . .
C7 C6 C11 120.0(6) . .
C7 C6 C5 120.0(5) . .
C11 C6 C5 120.0(6) . .
C6 C7 C8 119.2(6) . .
C6 C7 C12 122.3(5) . .
C8 C7 C12 118.5(6) . .
C9 C8 C7 122.1(7) . .
C8 C9 C10 118.4(6) . .
C8 C9 C13 118.7(7) . .
C10 C9 C13 122.9(6) . .
C9 C10 C11 121.8(6) . .
C6 C11 C10 118.5(6) . .
C6 C11 C14 122.7(6) . .
C10 C11 C14 118.8(5) . .
N2 C15 C5 126.3(5) . .
N2 C15 C16 109.0(5) . .
C5 C15 C16 124.7(5) . .
C17 C16 C15 107.7(5) . .
C16 C17 C18 107.2(6) . .
N2 C18 C19 124.9(5) . .
N2 C18 C17 109.9(5) . .
C19 C18 C17 125.1(6) . .
C18 C19 C26 124.9(6) . .
C18 C19 C20 120.2(5) . .
C26 C19 C20 114.9(5) . .
C21 C20 C25 119.5(6) . .
C21 C20 C19 120.1(6) . .
C25 C20 C19 120.0(6) . .
C20 C21 C22 121.3(6) . .
O1 C22 C23 124.8(6) . .
O1 C22 C21 115.4(5) . .
C23 C22 C21 119.8(6) . .
C24 C23 C22 118.1(6) . .
C23 C24 C25 122.6(7) . .
C20 C25 C24 118.7(7) . .
N3 C26 C27 111.2(5) . .
N3 C26 C19 125.2(5) . .
C27 C26 C19 123.6(6) . .
C28 C27 C26 106.5(6) . .
C27 C28 C29 106.5(6) . .
N3 C29 C30 126.1(6) . .
N3 C29 C28 110.1(5) . .
C30 C29 C28 123.7(6) . .
C40 C30 C29 125.0(6) . .
C40 C30 C31 119.1(5) . .
C29 C30 C31 115.7(6) . .
C36 C31 C32 119.5(6) . .
C36 C31 C30 120.2(5) . .
C32 C31 C30 120.0(6) . .
C33 C32 C31 119.2(6) . .
C33 C32 C37 120.3(5) . .
C31 C32 C37 120.4(6) . .
C32 C33 C34 122.8(6) . .
C35 C34 C33 116.1(6) . .
C35 C34 C38 124.6(7) . .
C33 C34 C38 119.2(6) . .
C34 C35 C36 123.6(7) . .
C31 C36 C35 118.5(6) . .
C31 C36 C39 121.1(6) . .
C35 C36 C39 120.1(6) . .
C30 C40 N4 125.5(5) . .
C30 C40 C41 126.5(6) . .
N4 C40 C41 107.5(5) . .
C42 C41 C40 108.6(5) . .
C41 C42 C43 107.3(6) . .
N4 C43 C44 125.6(5) . .
N4 C43 C42 109.5(5) . .
C44 C43 C42 124.9(6) . .
C1 C44 C43 124.2(6) . .
C1 C44 C45 117.4(6) . .
C43 C44 C45 118.4(5) . .
C50 C45 C46 119.0(6) . .
C50 C45 C44 120.2(6) . .
C46 C45 C44 120.3(6) . .
C47 C46 C45 119.6(7) . .
C48 C47 C46 120.5(8) . .
C47 C48 C49 119.7(8) . .
O3 C49 C50 116.2(7) . .
O3 C49 C48 124.3(7) . .
C50 C49 C48 119.4(8) . .
C45 C50 C49 121.7(7) . .
C52 C51 O1 109.9(3) . .
C51 C52 C53 115.5(3) . .
C54 C53 C52 113.1(2) . .
C53 C54 C55 118.8(3) . .
C54 C55 C56 114.5(3) . .
O2 C56 C55 107.2(5) . .
O1 C51' C52' 110.5(5) . .
C51' C52' C53' 115.5(3) . .
C54' C53' C52' 113.0(3) . .
C53' C54' C55' 118.6(4) . .
C54' C55' C56' 114.5(4) . .
O2 C56' C55' 106.8(8) . .
O3 C57 C58 108.7(6) . .
C59 C58 C57 113.7(7) . .
C58 C59 C60 113.6(7) . .
C61 C60 C59 108.9(7) . .
C60 C61 C62 111.3(7) . .
O4 C62 C61 105.0(6) . .
N5 C63 C64 109.9(5) . .
N5 C63 C106 124.9(5) . .
C64 C63 C106 125.1(6) . .
C65 C64 C63 108.1(6) . .
C64 C65 C66 106.2(6) . .
N5 C66 C67 126.4(5) . .
N5 C66 C65 108.9(5) . .
C67 C66 C65 124.5(6) . .
C66 C67 C77 125.8(6) . .
C66 C67 C68 116.9(6) . .
C77 C67 C68 117.3(5) . .
C69 C68 C73 118.9(6) . .
C69 C68 C67 120.2(6) . .
C73 C68 C67 120.9(5) . .
C68 C69 C70 120.0(6) . .
C68 C69 C74 118.7(6) . .
C70 C69 C74 121.2(5) . .
C71 C70 C69 122.0(6) . .
C70 C71 C72 117.6(6) . .
C70 C71 C75 120.2(6) . .
C72 C71 C75 122.2(6) . .
C71 C72 C73 122.4(6) . .
C72 C73 C68 119.0(6) . .
C72 C73 C76 120.2(6) . .
C68 C73 C76 120.8(6) . .
N6 C77 C67 124.3(5) . .
N6 C77 C78 109.9(5) . .
C67 C77 C78 125.8(5) . .
C79 C78 C77 107.9(5) . .
C78 C79 C80 107.1(6) . .
N6 C80 C81 125.3(5) . .
N6 C80 C79 109.1(5) . .
C81 C80 C79 125.5(6) . .
C80 C81 C88 124.6(6) . .
C80 C81 C82 117.8(5) . .
C88 C81 C82 117.4(5) . .
C83 C82 C87 119.3(6) . .
C83 C82 C81 121.6(6) . .
C87 C82 C81 119.1(6) . .
C84 C83 C82 119.7(6) . .
C83 C84 C85 121.5(6) . .
C84 C85 C86 119.1(6) . .
O2 C86 C87 125.5(6) . .
O2 C86 C85 115.2(6) . .
C87 C86 C85 119.4(7) . .
C86 C87 C82 121.0(6) . .
N7 C88 C81 125.4(5) . .
N7 C88 C89 109.5(5) . .
C81 C88 C89 125.0(6) . .
C90 C89 C88 106.8(6) . .
C89 C90 C91 108.2(5) . .
N7 C91 C92 125.0(5) . .
N7 C91 C90 110.0(5) . .
C92 C91 C90 125.0(5) . .
C91 C92 C102 125.1(5) . .
C91 C92 C93 117.2(5) . .
C102 C92 C93 117.7(5) . .
C98 C93 C94 119.5(5) . .
C98 C93 C92 121.8(5) . .
C94 C93 C92 118.7(6) . .
C95 C94 C93 120.0(6) . .
C95 C94 C99 119.5(6) . .
C93 C94 C99 120.4(6) . .
C94 C95 C96 121.6(6) . .
C97 C96 C95 117.6(6) . .
C97 C96 C100 120.8(6) . .
C95 C96 C100 121.5(5) . .
C96 C97 C98 121.9(7) . .
C93 C98 C97 119.3(5) . .
C93 C98 C101 122.2(5) . .
C97 C98 C101 118.5(6) . .
N8 C102 C92 125.5(5) . .
N8 C102 C103 109.8(5) . .
C92 C102 C103 124.6(5) . .
C104 C103 C102 106.2(5) . .
C103 C104 C105 108.0(6) . .
N8 C105 C106 124.7(5) . .
N8 C105 C104 110.2(5) . .
C106 C105 C104 125.0(6) . .
C105 C106 C63 125.1(6) . .
C105 C106 C107 116.7(5) . .
C63 C106 C107 118.1(6) . .
C108 C107 C112 119.0(6) . .
C108 C107 C106 121.2(6) . .
C112 C107 C106 119.8(5) . .
C109 C108 C107 121.0(7) . .
O4 C109 C108 125.3(6) . .
O4 C109 C110 115.4(6) . .
C108 C109 C110 119.3(7) . .
C111 C110 C109 120.8(7) . .
C110 C111 C112 119.7(7) . .
C107 C112 C111 120.0(4) . .
C3C C4C C7C 117.2 . .
C3C C4C C5C 117.6 . .
C7C C4C C5C 125.2 . .
C2C C1C C6C 116.0 . .
C2C C1C C8C 126.4 . .
C6C C1C C8C 117.4 . .
C4C C3C C2C 117.0 . .
C1C C2C C3C 127.0 . .
C1C C6C C5C 123.8 . .
C6C C5C C4C 118.1 . .
C4 N1 C1 107.4(4) . .
C4 N1 Zn1 125.9(3) . .
C1 N1 Zn1 125.6(3) . .
C15 N2 C18 106.2(4) . .
C15 N2 Zn1 126.3(3) . .
C18 N2 Zn1 127.5(2) . .
C26 N3 C29 105.6(4) . .
C26 N3 Zn1 127.7(3) . .
C29 N3 Zn1 126.4(3) . .
C43 N4 C40 107.1(4) . .
C43 N4 Zn1 126.9(3) . .
C40 N4 Zn1 126.1(3) . .
C63 N5 C66 106.8(4) . .
C63 N5 Zn2 127.5(3) . .
C66 N5 Zn2 125.7(3) . .
C77 N6 C80 106.0(4) . .
C77 N6 Zn2 127.2(3) . .
C80 N6 Zn2 126.8(3) . .
C88 N7 C91 105.4(4) . .
C88 N7 Zn2 127.3(3) . .
C91 N7 Zn2 126.9(3) . .
C105 N8 C102 105.8(4) . .
C105 N8 Zn2 128.5(3) . .
C102 N8 Zn2 125.7(3) . .
C22 O1 C51' 118.3(4) . .
C22 O1 C51 115.9(3) . .
C51' O1 C51 20.2(3) . .
C86 O2 C56 121.3(4) . .
C86 O2 C56' 112.8(4) . .
C56 O2 C56' 15.1(3) . .
C49 O3 C57 118.6(5) . .
C109 O4 C62 118.8(4) . .
Sc1 N1A Sc2 109.8 . .
C9A C1A C2A 127.9 . .
C9A C1A C5A 118.0 . .
C2A C1A C5A 106.9 . .
C1A C2A C3A 114.0 . .
C1A C2A C12A 118.9 . .
C3A C2A C12A 118.0 . .
C15A C3A C4A 125.5 . .
C15A C3A C2A 124.1 . .
C4A C3A C2A 100.9 . .
C18A C4A C3A 119.9 . .
C18A C4A C5A 115.5 . .
C3A C4A C5A 115.7 . .
C6A C5A C4A 124.6 . .
C6A C5A C1A 120.4 . .
C4A C5A C1A 102.3 . .
C6A C5A Sc1 53.3 . .
C4A C5A Sc1 90.3 . .
C1A C5A Sc1 97.3 . .
C5A C6A C20A 120.0 . .
C5A C6A C7A 116.5 . .
C20A C6A C7A 116.8 . .
C5A C6A Sc1 98.3 . .
C20A C6A Sc1 65.7 . .
C7A C6A Sc1 80.8 . .
C8A C7A C6A 124.0 . .
C8A C7A C33A 109.1 . .
C6A C7A C33A 115.8 . .
C8A C7A Sc1 101.5 . .
C6A C7A Sc1 64.1 . .
C33A C7A Sc1 73.0 . .
C7A C8A C9A 116.2 . .
C7A C8A C35A 108.4 . .
C9A C8A C35A 125.9 . .
C1A C9A C8A 124.1 . .
C1A C9A C10A 114.2 . .
C8A C9A C10A 113.3 . .
C11A C10A C37A 108.6 . .
C11A C10A C9A 117.8 . .
C37A C10A C9A 123.3 . .
C12A C11A C10A 126.3 . .
C12A C11A C39A 118.5 . .
C10A C11A C39A 105.9 . .
C13A C12A C11A 121.5 . .
C13A C12A C2A 115.1 . .
C11A C12A C2A 114.7 . .
C12A C13A C14A 126.1 . .
C12A C13A C30A 117.9 . .
C14A C13A C30A 106.1 . .
C15A C14A C13A 119.1 . .
C15A C14A C29A 121.9 . .
C13A C14A C29A 110.9 . .
C15A C14A Sc2 77.4 . .
C13A C14A Sc2 105.8 . .
C29A C14A Sc2 61.7 . .
C16A C15A C3A 118.1 . .
C16A C15A C14A 117.0 . .
C3A C15A C14A 117.3 . .
C16A C15A Sc2 63.6 . .
C3A C15A Sc2 107.8 . .
C14A C15A Sc2 73.0 . .
C15A C16A C27A 128.3 . .
C15A C16A C17A 119.3 . .
C27A C16A C17A 102.6 . .
C15A C16A Sc2 89.7 . .
C27A C16A Sc2 57.5 . .
C17A C16A Sc2 92.9 . .
C18A C17A C25A 121.9 . .
C18A C17A C16A 120.9 . .
C25A C17A C16A 107.5 . .
C17A C18A C4A 116.0 . .
C17A C18A C19A 116.6 . .
C4A C18A C19A 119.4 . .
C20A C19A C23A 112.7 . .
C20A C19A C18A 120.5 . .
C23A C19A C18A 120.1 . .
C20A C19A Sc1 57.9 . .
C23A C19A Sc1 90.0 . .
C18A C19A Sc1 95.7 . .
C6A C20A C21A 125.1 . .
C6A C20A C19A 119.6 . .
C21A C20A C19A 105.7 . .
C6A C20A Sc1 78.4 . .
C21A C20A Sc1 73.5 . .
C19A C20A Sc1 88.2 . .
C32A C21A C20A 120.8 . .
C32A C21A C22A 120.4 . .
C20A C21A C22A 111.1 . .
C32A C21A Sc1 80.7 . .
C20A C21A Sc1 69.0 . .
C22A C21A Sc1 93.0 . .
C23A C22A C40A 121.8 . .
C23A C22A C21A 104.6 . .
C40A C22A C21A 121.0 . .
C23A C22A Sc1 82.2 . .
C40A C22A Sc1 96.8 . .
C21A C22A Sc1 53.3 . .
C24A C23A C22A 118.7 . .
C24A C23A C19A 122.7 . .
C22A C23A C19A 105.8 . .
C23A C24A C25A 117.1 . .
C23A C24A C38' 119.9 . .
C25A C24A C38' 115.9 . .
C24A C25A C26A 124.6 . .
C24A C25A C17A 120.8 . .
C26A C25A C17A 103.9 . .
C27A C26A C36' 119.0 . .
C27A C26A C25A 114.8 . .
C36' C26A C25A 118.0 . .
C27A C26A Sc2 58.9 . .
C36' C26A Sc2 85.0 . .
C25A C26A Sc2 98.5 . .
C28A C27A C26A 124.5 . .
C28A C27A C16A 114.5 . .
C26A C27A C16A 111.2 . .
C28A C27A Sc2 67.4 . .
C26A C27A Sc2 86.4 . .
C16A C27A Sc2 86.0 . .
C27A C28A C34' 116.3 . .
C27A C28A C29A 121.5 . .
C34' C28A C29A 115.3 . .
C27A C28A Sc2 74.1 . .
C34' C28A Sc2 83.8 . .
C29A C28A Sc2 86.0 . .
C31A C29A C14A 108.3 . .
C31A C29A C28A 124.3 . .
C14A C29A C28A 116.6 . .
C31A C29A Sc2 96.7 . .
C14A C29A Sc2 86.4 . .
C28A C29A Sc2 57.0 . .
C40' C30A C13A 123.1 . .
C40' C30A C31A 120.7 . .
C13A C30A C31A 106.9 . .
C29A C31A C32' 122.5 . .
C29A C31A C30A 107.8 . .
C32' C31A C30A 120.6 . .
C21A C32A C33A 119.6 . .
C21A C32A C31' 118.7 . .
C33A C32A C31' 113.8 . .
C21A C32A Sc1 65.0 . .
C33A C32A Sc1 79.7 . .
C31' C32A Sc1 99.0 . .
C32A C33A C7A 121.7 . .
C32A C33A C34A 124.8 . .
C7A C33A C34A 103.2 . .
C32A C33A Sc1 68.2 . .
C7A C33A Sc1 72.0 . .
C34A C33A Sc1 101.2 . .
C35A C34A C28' 123.7 . .
C35A C34A C33A 107.7 . .
C28' C34A C33A 118.8 . .
C34A C35A C8A 111.7 . .
C34A C35A C36A 119.4 . .
C8A C35A C36A 120.4 . .
C26' C36A C35A 116.8 . .
C26' C36A C37A 118.3 . .
C35A C36A C37A 116.6 . .
C38A C37A C36A 119.5 . .
C38A C37A C10A 108.2 . .
C36A C37A C10A 119.9 . .
C37A C38A C24' 123.2 . .
C37A C38A C39A 107.0 . .
C24' C38A C39A 121.3 . .
C40' C39A C38A 119.7 . .
C40' C39A C11A 123.1 . .
C38A C39A C11A 110.3 . .
C39' C40A C30' 115.9 . .
C39' C40A C22A 118.4 . .
C30' C40A C22A 118.1 . .
C9AA C1AA C2AA 127.9 . .
C9AA C1AA C5AA 118.0 . .
C2AA C1AA C5AA 107.0 . .
C1AA C2AA C3AA 114.0 . .
C1AA C2AA C12' 118.9 . .
C3AA C2AA C12' 118.0 . .
C15' C3AA C4AA 125.5 . .
C15' C3AA C2AA 124.1 . .
C4AA C3AA C2AA 100.9 . .
C18' C4AA C3AA 119.9 . .
C18' C4AA C5AA 115.5 . .
C3AA C4AA C5AA 115.7 . .
C6AA C5AA C4AA 124.6 . .
C6AA C5AA C1AA 120.4 . .
C4AA C5AA C1AA 102.3 . .
C5AA C6AA C20' 120.0 . .
C5AA C6AA C7AA 116.6 . .
C20' C6AA C7AA 116.8 . .
C8AA C7AA C6AA 124.0 . .
C8AA C7AA C33' 109.1 . .
C6AA C7AA C33' 115.8 . .
C7AA C8AA C9AA 116.2 . .
C7AA C8AA C35' 108.4 . .
C9AA C8AA C35' 125.9 . .
C1AA C9AA C8AA 124.1 . .
C1AA C9AA C10' 114.3 . .
C8AA C9AA C10' 113.3 . .
C11' C10' C37' 108.6 . .
C11' C10' C9AA 117.8 . .
C37' C10' C9AA 123.3 . .
C12' C11' C10' 126.3 . .
C12' C11' C39' 118.5 . .
C10' C11' C39' 105.9 . .
C13' C12' C11' 121.5 . .
C13' C12' C2AA 115.1 . .
C11' C12' C2AA 114.7 . .
C12' C13' C14' 126.1 . .
C12' C13' C30' 117.8 . .
C14' C13' C30' 106.1 . .
C15' C14' C13' 119.1 . .
C15' C14' C29' 121.9 . .
C13' C14' C29' 110.9 . .
C16' C15' C3AA 118.1 . .
C16' C15' C14' 117.0 . .
C3AA C15' C14' 117.3 . .
C15' C16' C27' 128.3 . .
C15' C16' C17' 119.3 . .
C27' C16' C17' 102.6 . .
C18' C17' C25' 121.9 . .
C18' C17' C16' 120.9 . .
C25' C17' C16' 107.5 . .
C17' C18' C4AA 116.0 . .
C17' C18' C19' 116.6 . .
C4AA C18' C19' 119.4 . .
C20' C19' C23' 112.7 . .
C20' C19' C18' 120.5 . .
C23' C19' C18' 120.1 . .
C6AA C20' C21' 125.1 . .
C6AA C20' C19' 119.6 . .
C21' C20' C19' 105.7 . .
C32' C21' C20' 120.8 . .
C32' C21' C22' 120.4 . .
C20' C21' C22' 111.1 . .
C23' C22' C40' 121.8 . .
C23' C22' C21' 104.6 . .
C40' C22' C21' 121.0 . .
C24' C23' C22' 118.7 . .
C24' C23' C19' 122.7 . .
C22' C23' C19' 105.8 . .
C23' C24' C25' 117.1 . .
C23' C24' C38A 119.9 . .
C25' C24' C38A 115.9 . .
C24' C25' C26' 124.6 . .
C24' C25' C17' 120.8 . .
C26' C25' C17' 103.9 . .
C27' C26' C36A 119.0 . .
C27' C26' C25' 114.8 . .
C36A C26' C25' 118.1 . .
C28' C27' C26' 124.5 . .
C28' C27' C16' 114.5 . .
C26' C27' C16' 111.2 . .
C27' C28' C34A 116.3 . .
C27' C28' C29' 121.5 . .
C34A C28' C29' 115.3 . .
C31' C29' C14' 108.2 . .
C31' C29' C28' 124.3 . .
C14' C29' C28' 116.6 . .
C40A C30' C13' 123.1 . .
C40A C30' C31' 120.7 . .
C13' C30' C31' 106.9 . .
C29' C31' C32A 122.4 . .
C29' C31' C30' 107.9 . .
C32A C31' C30' 120.6 . .
C21' C32' C33' 119.6 . .
C21' C32' C31A 118.7 . .
C33' C32' C31A 113.8 . .
C32' C33' C7AA 121.7 . .
C32' C33' C34' 124.8 . .
C7AA C33' C34' 103.2 . .
C35' C34' C28A 123.7 . .
C35' C34' C33' 107.7 . .
C28A C34' C33' 118.8 . .
C35' C34' Sc2 88.0 . .
C28A C34' Sc2 58.8 . .
C33' C34' Sc2 95.7 . .
C34' C35' C8AA 111.6 . .
C34' C35' C36' 119.4 . .
C8AA C35' C36' 120.4 . .
C34' C35' Sc2 61.4 . .
C8AA C35' Sc2 104.8 . .
C36' C35' Sc2 76.7 . .
C26A C36' C35' 116.8 . .
C26A C36' C37' 118.3 . .
C35' C36' C37' 116.6 . .
C26A C36' Sc2 63.2 . .
C35' C36' Sc2 71.7 . .
C37' C36' Sc2 108.9 . .
C38' C37' C36' 119.5 . .
C38' C37' C10' 108.2 . .
C36' C37' C10' 119.9 . .
C37' C38' C24A 123.2 . .
C37' C38' C39' 107.0 . .
C24A C38' C39' 121.3 . .
C40A C39' C38' 119.7 . .
C40A C39' C11' 123.1 . .
C38' C39' C11' 110.2 . .
C39A C40' C30A 115.9 . .
C39A C40' C22' 118.4 . .
C30A C40' C22' 118.1 . .
C3B C1B C2B 119.62(11) 5_665 .
C3B C1B C4B 123.90(11) 5_665 .
C2B C1B C4B 116.5 . .
C1B C2B C3B 118.8 . .
C1B C3B C2B 121.54(11) 5_665 .
N2 Zn1 N3 89.59(6) . .
N2 Zn1 N1 89.58(6) . .
N3 Zn1 N1 173.76(8) . .
N2 Zn1 N4 176.49(8) . .
N3 Zn1 N4 90.05(6) . .
N1 Zn1 N4 90.41(6) . .
N7 Zn2 N5 179.38(9) . .
N7 Zn2 N6 89.91(6) . .
N5 Zn2 N6 90.34(6) . .
N7 Zn2 N8 90.62(6) . .
N5 Zn2 N8 89.17(6) . .
N6 Zn2 N8 176.19(8) . .
C4D C2D C3D 124.0(11) 7_666 .
C4D C2D C1D 125.2(11) 7_666 .
C3D C2D C1D 110.8 . .
C2D C3D C4D 114.2 . .
C2D C4D C3D 121.8(11) 7_666 .
C2D' C1D' C6D' 120.0 . .
C1D' C2D' C3D' 120.0 . .
C1D' C2D' C7D' 121.9(14) . .
C3D' C2D' C7D' 115.7(15) . .
C2D' C3D' C4D' 120.0 . .
C5D' C4D' C3D' 120.0 . .
C6D' C5D' C4D' 120.0 . .
C6D' C5D' C8D' 129.6(13) . .
C4D' C5D' C8D' 110.4(13) . .
C5D' C6D' C1D' 120.0 . .
C2E C1E C6E 120.0 . .
C2E C1E C7E 121.6(7) . .
C6E C1E C7E 118.4(7) . .
C3E C2E C1E 120.0 . .
C4E C3E C2E 120.0 . .
C3E C4E C5E 120.0 . .
C3E C4E C8E 108.6(12) . .
C5E C4E C8E 131.4(12) . .
C6E C5E C4E 120.0 . .
C5E C6E C1E 120.0 . .
N1A Sc1 C20A 159.191(15) . .
N1A Sc1 C21A 151.091(16) . .
C20A Sc1 C21A 37.5 . .
N1A Sc1 C6A 142.335(13) . .
C20A Sc1 C6A 35.9 . .
C21A Sc1 C6A 66.3 . .
N1A Sc1 C32A 135.179(18) . .
C20A Sc1 C32A 63.7 . .
C21A Sc1 C32A 34.3 . .
C6A Sc1 C32A 75.9 . .
N1A Sc1 C19A 126.280(14) . .
C20A Sc1 C19A 33.9 . .
C21A Sc1 C19A 56.0 . .
C6A Sc1 C19A 59.6 . .
C32A Sc1 C19A 89.7 . .
N1A Sc1 C7A 130.346(14) . .
C20A Sc1 C7A 62.0 . .
C21A Sc1 C7A 73.8 . .
C6A Sc1 C7A 35.1 . .
C32A Sc1 C7A 61.8 . .
C19A Sc1 C7A 92.8 . .
N1A Sc1 C33A 128.601(16) . .
C20A Sc1 C33A 71.7 . .
C21A Sc1 C33A 59.4 . .
C6A Sc1 C33A 63.0 . .
C32A Sc1 C33A 32.1 . .
C19A Sc1 C33A 105.1 . .
C7A Sc1 C33A 35.0 . .
N1A Sc1 C22A 120.260(17) . .
C20A Sc1 C22A 57.6 . .
C21A Sc1 C22A 33.7 . .
C6A Sc1 C22A 93.0 . .
C32A Sc1 C22A 58.0 . .
C19A Sc1 C22A 52.3 . .
C7A Sc1 C22A 107.5 . .
C33A Sc1 C22A 89.1 . .
N1A Sc1 C5A 115.689(11) . .
C20A Sc1 C5A 54.9 . .
C21A Sc1 C5A 91.1 . .
C6A Sc1 C5A 28.5 . .
C32A Sc1 C5A 104.3 . .
C19A Sc1 C5A 61.5 . .
C7A Sc1 C5A 53.1 . .
C33A Sc1 C5A 87.0 . .
C22A Sc1 C5A 109.7 . .
N1A Sc1 Sc2 35.9 . .
C20A Sc1 Sc2 123.355(15) . .
C21A Sc1 Sc2 137.568(16) . .
C6A Sc1 Sc2 122.765(13) . .
C32A Sc1 Sc2 158.107(14) . .
C19A Sc1 Sc2 91.011(14) . .
C7A Sc1 Sc2 139.987(12) . .
C33A Sc1 Sc2 162.604(16) . .
C22A Sc1 Sc2 106.193(15) . .
C5A Sc1 Sc2 95.212(11) . .
N1A Sc1 Sc1 27.9 . 2_655
C20A Sc1 Sc1 171.587(15) . 2_655
C21A Sc1 Sc1 141.632(17) . 2_655
C6A Sc1 Sc1 137.606(13) . 2_655
C32A Sc1 Sc1 111.890(19) . 2_655
C19A Sc1 Sc1 154.106(14) . 2_655
C7A Sc1 Sc1 109.709(13) . 2_655
C33A Sc1 Sc1 100.713(16) . 2_655
C22A Sc1 Sc1 127.242(17) . 2_655
C5A Sc1 Sc1 122.352(11) . 2_655
Sc2 Sc1 Sc1 63.6 . 2_655
Sc2 Sc2 C28A 94.925(17) 2_655 .
Sc2 Sc2 N1A 78.8 2_655 .
C28A Sc2 N1A 165.77(2) . .
Sc2 Sc2 C27A 113.743(14) 2_655 .
C28A Sc2 C27A 38.4 . .
N1A Sc2 C27A 155.675(18) . .
Sc2 Sc2 C34' 57.626(19) 2_655 .
C28A Sc2 C34' 37.4 . .
N1A Sc2 C34' 135.279(18) . .
C27A Sc2 C34' 64.1 . .
Sc2 Sc2 C29A 107.532(14) 2_655 .
C28A Sc2 C29A 37.0 . .
N1A Sc2 C29A 132.714(16) . .
C27A Sc2 C29A 65.5 . .
C34' Sc2 C29A 61.7 . .
Sc2 Sc2 C26A 95.699(13) 2_655 .
C28A Sc2 C26A 65.4 . .
N1A Sc2 C26A 127.573(18) . .
C27A Sc2 C26A 34.7 . .
C34' Sc2 C26A 71.1 . .
C29A Sc2 C26A 98.9 . .
Sc2 Sc2 C16A 150.027(12) 2_655 .
C28A Sc2 C16A 63.1 . .
N1A Sc2 C16A 127.026(12) . .
C27A Sc2 C16A 36.5 . .
C34' Sc2 C16A 97.6 . .
C29A Sc2 C16A 68.0 . .
C26A Sc2 C16A 57.6 . .
Sc2 Sc2 C35' 43.362(16) 2_655 .
C28A Sc2 C35' 61.5 . .
N1A Sc2 C35' 118.028(18) . .
C27A Sc2 C35' 70.4 . .
C34' Sc2 C35' 30.6 . .
C29A Sc2 C35' 91.8 . .
C26A Sc2 C35' 57.9 . .
C16A Sc2 C35' 106.7 . .
Sc2 Sc2 C14A 136.875(12) 2_655 .
C28A Sc2 C14A 60.3 . .
N1A Sc2 C14A 116.202(12) . .
C27A Sc2 C14A 69.8 . .
C34' Sc2 C14A 92.4 . .
C29A Sc2 C14A 31.8 . .
C26A Sc2 C14A 103.2 . .
C16A Sc2 C14A 51.2 . .
C35' Sc2 C14A 121.1 . .
Sc2 Sc2 C36' 63.979(15) 2_655 .
C28A Sc2 C36' 72.7 . .
N1A Sc2 C36' 114.819(17) . .
C27A Sc2 C36' 59.2 . .
C34' Sc2 C36' 56.8 . .
C29A Sc2 C36' 109.5 . .
C26A Sc2 C36' 31.8 . .
C16A Sc2 C36' 88.9 . .
C35' Sc2 C36' 31.5 . .
C14A Sc2 C36' 127.8 . .
Sc2 Sc2 C15A 163.911(11) 2_655 .
C28A Sc2 C15A 70.4 . .
N1A Sc2 C15A 113.943(11) . .
C27A Sc2 C15A 58.6 . .
C34' Sc2 C15A 107.7 . .
C29A Sc2 C15A 56.8 . .
C26A Sc2 C15A 84.2 . .
C16A Sc2 C15A 26.7 . .
C35' Sc2 C15A 127.3 . .
C14A Sc2 C15A 29.6 . .
C36' Sc2 C15A 115.3 . .
Sc4 Sc3 Sc5 60.3 . .
Sc3 Sc4 Sc5 60.3 . .
Sc4 Sc5 Sc3 59.4 . .
Sc7 Sc6 Sc8 59.3 . .
Sc8 Sc7 Sc6 60.4 . .
Sc7 Sc8 Sc6 60.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.376(6) .
C1 C44 1.399(8) .
C1 C2 1.442(9) .
C2 C3 1.357(8) .
C3 C4 1.441(9) .
C4 N1 1.372(6) .
C4 C5 1.399(8) .
C5 C15 1.407(9) .
C5 C6 1.507(8) .
C6 C7 1.386(10) .
C6 C11 1.406(8) .
C7 C8 1.415(8) .
C7 C12 1.505(8) .
C8 C9 1.372(8) .
C9 C10 1.375(10) .
C9 C13 1.492(9) .
C10 C11 1.424(9) .
C11 C14 1.510(10) .
C15 N2 1.377(6) .
C15 C16 1.455(8) .
C16 C17 1.336(9) .
C17 C18 1.441(8) .
C18 N2 1.381(7) .
C18 C19 1.407(9) .
C19 C26 1.417(8) .
C19 C20 1.499(9) .
C20 C21 1.367(9) .
C20 C25 1.396(9) .
C21 C22 1.400(9) .
C22 O1 1.369(7) .
C22 C23 1.399(9) .
C23 C24 1.370(10) .
C24 C25 1.396(10) .
C26 N3 1.358(6) .
C26 C27 1.409(9) .
C27 C28 1.379(9) .
C28 C29 1.416(9) .
C29 N3 1.379(6) .
C29 C30 1.402(9) .
C30 C40 1.380(9) .
C30 C31 1.510(8) .
C31 C36 1.385(9) .
C31 C32 1.407(8) .
C32 C33 1.364(9) .
C32 C37 1.496(10) .
C33 C34 1.406(10) .
C34 C35 1.362(9) .
C34 C38 1.490(10) .
C35 C36 1.396(9) .
C36 C39 1.497(9) .
C40 N4 1.406(6) .
C40 C41 1.440(9) .
C41 C42 1.341(10) .
C42 C43 1.442(8) .
C43 N4 1.365(7) .
C43 C44 1.411(9) .
C44 C45 1.492(9) .
C45 C50 1.381(10) .
C45 C46 1.403(10) .
C46 C47 1.402(11) .
C47 C48 1.383(11) .
C48 C49 1.401(12) .
C49 O3 1.371(9) .
C49 C50 1.383(10) .
C51 C52 1.454(5) .
C51 O1 1.470(5) .
C52 C53 1.522(3) .
C53 C54 1.472(4) .
C54 C55 1.477(3) .
C55 C56 1.515(5) .
C56 O2 1.435(6) .
C51' O1 1.409(8) .
C51' C52' 1.454(5) .
C52' C53' 1.522(4) .
C53' C54' 1.472(4) .
C54' C55' 1.477(4) .
C55' C56' 1.515(5) .
C56' O2 1.450(14) .
C57 O3 1.423(7) .
C57 C58 1.511(12) .
C58 C59 1.490(11) .
C59 C60 1.527(11) .
C60 C61 1.505(11) .
C61 C62 1.544(11) .
C62 O4 1.428(8) .
C63 N5 1.379(7) .
C63 C64 1.403(9) .
C63 C106 1.408(9) .
C64 C65 1.378(10) .
C65 C66 1.444(10) .
C66 N5 1.381(6) .
C66 C67 1.388(9) .
C67 C77 1.398(9) .
C67 C68 1.504(8) .
C68 C69 1.387(8) .
C68 C73 1.398(9) .
C69 C70 1.396(9) .
C69 C74 1.503(10) .
C70 C71 1.359(9) .
C71 C72 1.388(9) .
C71 C75 1.495(9) .
C72 C73 1.389(9) .
C73 C76 1.520(9) .
C77 N6 1.383(6) .
C77 C78 1.415(9) .
C78 C79 1.351(9) .
C79 C80 1.440(9) .
C80 N6 1.384(6) .
C80 C81 1.391(8) .
C81 C88 1.404(9) .
C81 C82 1.491(9) .
C82 C83 1.383(9) .
C82 C87 1.397(9) .
C83 C84 1.381(10) .
C84 C85 1.389(10) .
C85 C86 1.395(10) .
C86 O2 1.378(7) .
C86 C87 1.388(10) .
C88 N7 1.379(7) .
C88 C89 1.452(8) .
C89 C90 1.334(9) .
C90 C91 1.422(8) .
C91 N7 1.384(6) .
C91 C92 1.400(9) .
C92 C102 1.403(9) .
C92 C93 1.507(8) .
C93 C98 1.385(9) .
C93 C94 1.391(8) .
C94 C95 1.382(9) .
C94 C99 1.518(10) .
C95 C96 1.385(10) .
C96 C97 1.385(8) .
C96 C100 1.509(9) .
C97 C98 1.393(8) .
C98 C101 1.522(8) .
C102 N8 1.394(6) .
C102 C103 1.442(9) .
C103 C104 1.343(9) .
C104 C105 1.438(9) .
C105 N8 1.353(6) .
C105 C106 1.405(9) .
C106 C107 1.500(9) .
C107 C108 1.381(9) .
C107 C112 1.388(7) .
C108 C109 1.381(9) .
C109 O4 1.358(7) .
C109 C110 1.386(10) .
C110 C111 1.360(10) .
C111 C112 1.403(7) .
C4C C3C 1.3698 .
C4C C7C 1.4797 .
C4C C5C 1.4929 .
C1C C2C 1.3402 .
C1C C6C 1.3449 .
C1C C8C 1.4717 .
C3C C2C 1.4016 .
C6C C5C 1.3745 .
N1 Zn1 2.0346(16) .
N2 Zn1 2.0303(14) .
N3 Zn1 2.0334(16) .
N4 Zn1 2.0371(14) .
N5 Zn2 2.0256(14) .
N6 Zn2 2.0316(15) .
N7 Zn2 2.0081(14) .
N8 Zn2 2.0331(15) .
N1A Sc1 2.0112 .
N1A Sc2 2.0889 .
C1A C9A 1.3649 .
C1A C2A 1.4184 .
C1A C5A 1.4845 .
C2A C3A 1.4365 .
C2A C12A 1.4702 .
C3A C15A 1.3768 .
C3A C4A 1.4274 .
C4A C18A 1.4030 .
C4A C5A 1.4537 .
C5A C6A 1.3693 .
C5A Sc1 2.8426 .
C6A C20A 1.3774 .
C6A C7A 1.4719 .
C6A Sc1 2.3019 .
C7A C8A 1.3747 .
C7A C33A 1.5242 .
C7A Sc1 2.5260 .
C8A C9A 1.4094 .
C8A C35A 1.4583 .
C9A C10A 1.4986 .
C10A C11A 1.4450 .
C10A C37A 1.4750 .
C11A C12A 1.3883 .
C11A C39A 1.4562 .
C12A C13A 1.3640 .
C13A C14A 1.4124 .
C13A C30A 1.4645 .
C14A C15A 1.4049 .
C14A C29A 1.4378 .
C14A Sc2 2.7217 .
C15A C16A 1.2467 .
C15A Sc2 2.7770 .
C16A C27A 1.4833 .
C16A C17A 1.6305 .
C16A Sc2 2.4874 .
C17A C18A 1.3346 .
C17A C25A 1.5336 .
C18A C19A 1.4835 .
C19A C20A 1.4081 .
C19A C23A 1.4683 .
C19A Sc1 2.5259 .
C20A C21A 1.3972 .
C20A Sc1 2.1419 .
C21A C32A 1.3681 .
C21A C22A 1.5232 .
C21A Sc1 2.2006 .
C22A C23A 1.4510 .
C22A C40A 1.4579 .
C22A Sc1 2.7411 .
C23A C24A 1.3658 .
C24A C25A 1.4057 .
C24A C38' 1.4359 .
C25A C26A 1.4661 .
C26A C27A 1.3994 .
C26A C36' 1.4475 .
C26A Sc2 2.4510 .
C27A C28A 1.3592 .
C27A Sc2 2.1027 .
C28A C34' 1.4320 .
C28A C29A 1.4494 .
C28A Sc2 2.0190 .
C29A C31A 1.3897 .
C29A Sc2 2.4022 .
C30A C40' 1.4028 .
C30A C31A 1.4951 .
C31A C32' 1.4905 .
C32A C33A 1.3711 .
C32A C31' 1.4905 .
C32A Sc1 2.3962 .
C33A C34A 1.5313 .
C33A Sc1 2.5399 .
C34A C35A 1.3581 .
C34A C28' 1.4320 .
C35A C36A 1.4694 .
C36A C26' 1.4477 .
C36A C37A 1.4734 .
C37A C38A 1.4324 .
C38A C24' 1.4358 .
C38A C39A 1.4498 .
C39A C40' 1.3685 .
C40A C39' 1.3685 .
C40A C30' 1.4026 .
C1AA C9AA 1.3649 .
C1AA C2AA 1.4181 .
C1AA C5AA 1.4847 .
C2AA C3AA 1.4368 .
C2AA C12' 1.4703 .
C3AA C15' 1.3766 .
C3AA C4AA 1.4275 .
C4AA C18' 1.4029 .
C4AA C5AA 1.4537 .
C5AA C6AA 1.3692 .
C6AA C20' 1.3774 .
C6AA C7AA 1.4719 .
C7AA C8AA 1.3747 .
C7AA C33' 1.5243 .
C8AA C9AA 1.4094 .
C8AA C35' 1.4582 .
C9AA C10' 1.4985 .
C10' C11' 1.4451 .
C10' C37' 1.4750 .
C11' C12' 1.3883 .
C11' C39' 1.4563 .
C12' C13' 1.3640 .
C13' C14' 1.4124 .
C13' C30' 1.4644 .
C14' C15' 1.4050 .
C14' C29' 1.4379 .
C15' C16' 1.2466 .
C16' C27' 1.4833 .
C16' C17' 1.6304 .
C17' C18' 1.3347 .
C17' C25' 1.5335 .
C18' C19' 1.4834 .
C19' C20' 1.4082 .
C19' C23' 1.4683 .
C20' C21' 1.3972 .
C21' C32' 1.3679 .
C21' C22' 1.5230 .
C22' C23' 1.4510 .
C22' C40' 1.4580 .
C23' C24' 1.3658 .
C24' C25' 1.4058 .
C25' C26' 1.4661 .
C26' C27' 1.3994 .
C27' C28' 1.3593 .
C28' C29' 1.4489 .
C29' C31' 1.3899 .
C30' C31' 1.4952 .
C32' C33' 1.3712 .
C33' C34' 1.5314 .
C34' C35' 1.3584 .
C34' Sc2 2.3460 .
C35' C36' 1.4696 .
C35' Sc2 2.6701 .
C36' C37' 1.4732 .
C36' Sc2 2.7368 .
C37' C38' 1.4323 .
C38' C39' 1.4500 .
C1B C3B 1.325(4) 5_665
C1B C2B 1.3804 .
C1B C4B 1.5776 .
C2B C3B 1.4104 .
C3B C1B 1.325(4) 5_665
C1D C2D 1.5837 .
C2D C4D 1.233(18) 7_666
C2D C3D 1.4355 .
C3D C4D 1.4498 .
C4D C2D 1.23(3) 7_666
C1D' C2D' 1.3900 .
C1D' C6D' 1.3900 .
C2D' C3D' 1.3900 .
C2D' C7D' 1.510(5) .
C3D' C4D' 1.3900 .
C4D' C5D' 1.3900 .
C5D' C6D' 1.3900 .
C5D' C8D' 1.509(5) .
C1E C2E 1.3900 .
C1E C6E 1.3900 .
C1E C7E 1.508(5) .
C2E C3E 1.3900 .
C3E C4E 1.3900 .
C4E C5E 1.3900 .
C4E C8E 1.509(5) .
C5E C6E 1.3900 .
Sc1 Sc2 3.3553 .
Sc1 Sc1 3.5543 2_655
Sc2 Sc2 0.8102 2_655
Sc3 Sc4 3.4662 .
Sc3 Sc5 3.4962 .
Sc4 Sc5 3.4958 .
Sc6 Sc7 3.4997 .
Sc6 Sc8 3.5019 .
Sc7 Sc8 3.4657 .
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_4
N1 C1 C2 C3 1.6(7) . .
C44 C1 C2 C3 -174.4(6) . .
C1 C2 C3 C4 -2.1(7) . .
C2 C3 C4 N1 2.0(7) . .
C2 C3 C4 C5 -176.1(6) . .
N1 C4 C5 C15 1.0(10) . .
C3 C4 C5 C15 178.8(6) . .
N1 C4 C5 C6 -179.4(5) . .
C3 C4 C5 C6 -1.5(10) . .
C4 C5 C6 C7 71.5(9) . .
C15 C5 C6 C7 -108.9(7) . .
C4 C5 C6 C11 -110.5(7) . .
C15 C5 C6 C11 69.1(8) . .
C11 C6 C7 C8 1.1(10) . .
C5 C6 C7 C8 179.1(6) . .
C11 C6 C7 C12 -178.7(6) . .
C5 C6 C7 C12 -0.7(10) . .
C6 C7 C8 C9 0.2(10) . .
C12 C7 C8 C9 -180.0(6) . .
C7 C8 C9 C10 -1.1(10) . .
C7 C8 C9 C13 177.9(6) . .
C8 C9 C10 C11 0.7(10) . .
C13 C9 C10 C11 -178.2(7) . .
C7 C6 C11 C10 -1.5(10) . .
C5 C6 C11 C10 -179.5(6) . .
C7 C6 C11 C14 179.5(7) . .
C5 C6 C11 C14 1.5(10) . .
C9 C10 C11 C6 0.6(10) . .
C9 C10 C11 C14 179.6(7) . .
C4 C5 C15 N2 5.5(10) . .
C6 C5 C15 N2 -174.1(5) . .
C4 C5 C15 C16 -175.2(6) . .
C6 C5 C15 C16 5.1(9) . .
N2 C15 C16 C17 -1.0(7) . .
C5 C15 C16 C17 179.7(6) . .
C15 C16 C17 C18 0.6(7) . .
C16 C17 C18 N2 -0.1(7) . .
C16 C17 C18 C19 177.1(6) . .
N2 C18 C19 C26 -0.8(10) . .
C17 C18 C19 C26 -177.6(6) . .
N2 C18 C19 C20 179.5(5) . .
C17 C18 C19 C20 2.7(9) . .
C18 C19 C20 C21 77.9(7) . .
C26 C19 C20 C21 -101.8(7) . .
C18 C19 C20 C25 -109.7(7) . .
C26 C19 C20 C25 70.6(7) . .
C25 C20 C21 C22 -2.1(8) . .
C19 C20 C21 C22 170.3(5) . .
C20 C21 C22 O1 -177.6(4) . .
C20 C21 C22 C23 2.0(8) . .
O1 C22 C23 C24 179.3(5) . .
C21 C22 C23 C24 -0.2(8) . .
C22 C23 C24 C25 -1.5(9) . .
C21 C20 C25 C24 0.4(9) . .
C19 C20 C25 C24 -172.0(5) . .
C23 C24 C25 C20 1.4(9) . .
C18 C19 C26 N3 3.6(10) . .
C20 C19 C26 N3 -176.7(5) . .
C18 C19 C26 C27 -178.3(6) . .
C20 C19 C26 C27 1.4(9) . .
N3 C26 C27 C28 0.3(7) . .
C19 C26 C27 C28 -178.1(6) . .
C26 C27 C28 C29 -0.9(7) . .
C27 C28 C29 N3 1.2(7) . .
C27 C28 C29 C30 179.5(6) . .
N3 C29 C30 C40 -8.9(10) . .
C28 C29 C30 C40 173.0(6) . .
N3 C29 C30 C31 176.8(5) . .
C28 C29 C30 C31 -1.3(9) . .
C40 C30 C31 C36 108.6(7) . .
C29 C30 C31 C36 -76.8(8) . .
C40 C30 C31 C32 -77.4(8) . .
C29 C30 C31 C32 97.2(7) . .
C36 C31 C32 C33 1.5(10) . .
C30 C31 C32 C33 -172.5(6) . .
C36 C31 C32 C37 178.4(6) . .
C30 C31 C32 C37 4.4(10) . .
C31 C32 C33 C34 1.1(11) . .
C37 C32 C33 C34 -175.8(7) . .
C32 C33 C34 C35 -1.3(10) . .
C32 C33 C34 C38 175.1(7) . .
C33 C34 C35 C36 -1.1(11) . .
C38 C34 C35 C36 -177.3(7) . .
C32 C31 C36 C35 -3.8(10) . .
C30 C31 C36 C35 170.2(6) . .
C32 C31 C36 C39 -178.2(7) . .
C30 C31 C36 C39 -4.2(10) . .
C34 C35 C36 C31 3.7(11) . .
C34 C35 C36 C39 178.1(7) . .
C29 C30 C40 N4 2.2(10) . .
C31 C30 C40 N4 176.3(5) . .
C29 C30 C40 C41 -169.1(6) . .
C31 C30 C40 C41 5.0(10) . .
C30 C40 C41 C42 170.6(6) . .
N4 C40 C41 C42 -2.0(7) . .
C40 C41 C42 C43 2.0(8) . .
C41 C42 C43 N4 -1.4(7) . .
C41 C42 C43 C44 177.3(6) . .
N1 C1 C44 C43 -8.5(10) . .
C2 C1 C44 C43 166.8(6) . .
N1 C1 C44 C45 171.7(5) . .
C2 C1 C44 C45 -13.0(9) . .
N4 C43 C44 C1 3.4(10) . .
C42 C43 C44 C1 -175.1(6) . .
N4 C43 C44 C45 -176.8(5) . .
C42 C43 C44 C45 4.7(10) . .
C1 C44 C45 C50 -68.3(8) . .
C43 C44 C45 C50 111.9(7) . .
C1 C44 C45 C46 119.4(7) . .
C43 C44 C45 C46 -60.4(8) . .
C50 C45 C46 C47 1.9(10) . .
C44 C45 C46 C47 174.4(6) . .
C45 C46 C47 C48 -1.8(11) . .
C46 C47 C48 C49 0.5(12) . .
C47 C48 C49 O3 -177.3(7) . .
C47 C48 C49 C50 0.5(12) . .
C46 C45 C50 C49 -0.9(10) . .
C44 C45 C50 C49 -173.3(6) . .
O3 C49 C50 C45 177.7(6) . .
C48 C49 C50 C45 -0.4(11) . .
O1 C51 C52 C53 -59.9(4) . .
C51 C52 C53 C54 -175.3(3) . .
C52 C53 C54 C55 -81.6(3) . .
C53 C54 C55 C56 -74.5(4) . .
C54 C55 C56 O2 -69.9(4) . .
O1 C51' C52' C53' 44.6(8) . .
C51' C52' C53' C54' 170.9(6) . .
C52' C53' C54' C55' 165.4(5) . .
C53' C54' C55' C56' -84.1(8) . .
C54' C55' C56' O2 -69.2(8) . .
O3 C57 C58 C59 73.8(9) . .
C57 C58 C59 C60 -85.7(10) . .
C58 C59 C60 C61 -179.4(7) . .
C59 C60 C61 C62 171.6(7) . .
C60 C61 C62 O4 -178.6(6) . .
N5 C63 C64 C65 -0.2(8) . .
C106 C63 C64 C65 179.1(6) . .
C63 C64 C65 C66 0.3(8) . .
C64 C65 C66 N5 -0.3(7) . .
C64 C65 C66 C67 -176.9(6) . .
N5 C66 C67 C77 -1.2(10) . .
C65 C66 C67 C77 174.8(6) . .
N5 C66 C67 C68 -179.8(5) . .
C65 C66 C67 C68 -3.8(9) . .
C66 C67 C68 C69 94.2(7) . .
C77 C67 C68 C69 -84.5(8) . .
C66 C67 C68 C73 -86.9(8) . .
C77 C67 C68 C73 94.4(7) . .
C73 C68 C69 C70 0.9(10) . .
C67 C68 C69 C70 179.9(6) . .
C73 C68 C69 C74 -179.8(7) . .
C67 C68 C69 C74 -0.8(10) . .
C68 C69 C70 C71 1.4(11) . .
C74 C69 C70 C71 -177.9(7) . .
C69 C70 C71 C72 -2.6(11) . .
C69 C70 C71 C75 177.9(7) . .
C70 C71 C72 C73 1.5(11) . .
C75 C71 C72 C73 -179.1(7) . .
C71 C72 C73 C68 0.8(11) . .
C71 C72 C73 C76 179.4(7) . .
C69 C68 C73 C72 -1.9(10) . .
C67 C68 C73 C72 179.1(6) . .
C69 C68 C73 C76 179.4(7) . .
C67 C68 C73 C76 0.5(10) . .
C66 C67 C77 N6 4.2(9) . .
C68 C67 C77 N6 -177.3(5) . .
C66 C67 C77 C78 -175.8(6) . .
C68 C67 C77 C78 2.8(9) . .
N6 C77 C78 C79 -1.1(6) . .
C67 C77 C78 C79 178.8(6) . .
C77 C78 C79 C80 2.0(7) . .
C78 C79 C80 N6 -2.1(6) . .
C78 C79 C80 C81 175.2(6) . .
N6 C80 C81 C88 2.1(9) . .
C79 C80 C81 C88 -174.9(6) . .
N6 C80 C81 C82 178.2(5) . .
C79 C80 C81 C82 1.3(9) . .
C80 C81 C82 C83 -76.1(7) . .
C88 C81 C82 C83 100.4(7) . .
C80 C81 C82 C87 104.5(7) . .
C88 C81 C82 C87 -79.0(7) . .
C87 C82 C83 C84 0.3(9) . .
C81 C82 C83 C84 -179.1(5) . .
C82 C83 C84 C85 -0.2(9) . .
C83 C84 C85 C86 -0.7(9) . .
C84 C85 C86 O2 -178.8(5) . .
C84 C85 C86 C87 1.6(9) . .
O2 C86 C87 C82 178.9(5) . .
C85 C86 C87 C82 -1.5(9) . .
C83 C82 C87 C86 0.5(9) . .
C81 C82 C87 C86 180.0(5) . .
C80 C81 C88 N7 -8.5(9) . .
C82 C81 C88 N7 175.3(5) . .
C80 C81 C88 C89 168.7(6) . .
C82 C81 C88 C89 -7.5(9) . .
N7 C88 C89 C90 -1.0(7) . .
C81 C88 C89 C90 -178.6(6) . .
C88 C89 C90 C91 -1.1(7) . .
C89 C90 C91 N7 2.8(7) . .
C89 C90 C91 C92 -175.9(6) . .
N7 C91 C92 C102 1.0(10) . .
C90 C91 C92 C102 179.5(6) . .
N7 C91 C92 C93 179.3(5) . .
C90 C91 C92 C93 -2.1(9) . .
C91 C92 C93 C98 77.2(8) . .
C102 C92 C93 C98 -104.3(7) . .
C91 C92 C93 C94 -102.9(7) . .
C102 C92 C93 C94 75.6(8) . .
C98 C93 C94 C95 -1.7(10) . .
C92 C93 C94 C95 178.3(6) . .
C98 C93 C94 C99 178.5(6) . .
C92 C93 C94 C99 -1.4(10) . .
C93 C94 C95 C96 0.3(10) . .
C99 C94 C95 C96 -179.9(7) . .
C94 C95 C96 C97 1.9(10) . .
C94 C95 C96 C100 -178.5(6) . .
C95 C96 C97 C98 -2.8(10) . .
C100 C96 C97 C98 177.6(6) . .
C94 C93 C98 C97 0.9(9) . .
C92 C93 C98 C97 -179.2(6) . .
C94 C93 C98 C101 -178.8(6) . .
C92 C93 C98 C101 1.1(10) . .
C96 C97 C98 C93 1.4(10) . .
C96 C97 C98 C101 -178.9(6) . .
C91 C92 C102 N8 7.3(10) . .
C93 C92 C102 N8 -171.1(5) . .
C91 C92 C102 C103 -177.5(6) . .
C93 C92 C102 C103 4.1(9) . .
N8 C102 C103 C104 0.1(6) . .
C92 C102 C103 C104 -175.7(6) . .
C102 C103 C104 C105 1.0(7) . .
C103 C104 C105 N8 -1.8(7) . .
C103 C104 C105 C106 175.5(6) . .
N8 C105 C106 C63 -0.1(10) . .
C104 C105 C106 C63 -177.1(6) . .
N8 C105 C106 C107 177.5(5) . .
C104 C105 C106 C107 0.5(9) . .
N5 C63 C106 C105 -2.5(10) . .
C64 C63 C106 C105 178.3(6) . .
N5 C63 C106 C107 179.9(5) . .
C64 C63 C106 C107 0.7(9) . .
C105 C106 C107 C108 71.3(7) . .
C63 C106 C107 C108 -110.9(7) . .
C105 C106 C107 C112 -105.6(7) . .
C63 C106 C107 C112 72.2(7) . .
C112 C107 C108 C109 -3.7(8) . .
C106 C107 C108 C109 179.4(5) . .
C107 C108 C109 O4 -178.2(5) . .
C107 C108 C109 C110 4.2(9) . .
O4 C109 C110 C111 178.6(6) . .
C108 C109 C110 C111 -3.5(10) . .
C109 C110 C111 C112 2.3(10) . .
C108 C107 C112 C111 2.4(7) . .
C106 C107 C112 C111 179.4(5) . .
C110 C111 C112 C107 -1.8(8) . .
C7C C4C C3C C2C 176.6 . .
C5C C4C C3C C2C -4.8 . .
C6C C1C C2C C3C 5.4 . .
C8C C1C C2C C3C -178.6 . .
C4C C3C C2C C1C -0.1 . .
C2C C1C C6C C5C -5.5 . .
C8C C1C C6C C5C 178.1 . .
C1C C6C C5C C4C 0.7 . .
C3C C4C C5C C6C 4.7 . .
C7C C4C C5C C6C -176.9 . .
C5 C4 N1 C1 177.1(6) . .
C3 C4 N1 C1 -1.0(6) . .
C5 C4 N1 Zn1 -14.2(8) . .
C3 C4 N1 Zn1 167.7(3) . .
C44 C1 N1 C4 175.5(6) . .
C2 C1 N1 C4 -0.3(6) . .
C44 C1 N1 Zn1 6.8(8) . .
C2 C1 N1 Zn1 -169.1(3) . .
C5 C15 N2 C18 -179.8(6) . .
C16 C15 N2 C18 0.8(6) . .
C5 C15 N2 Zn1 2.0(8) . .
C16 C15 N2 Zn1 -177.3(3) . .
C19 C18 N2 C15 -177.7(6) . .
C17 C18 N2 C15 -0.5(6) . .
C19 C18 N2 Zn1 0.4(7) . .
C17 C18 N2 Zn1 177.7(3) . .
C27 C26 N3 C29 0.4(6) . .
C19 C26 N3 C29 178.8(6) . .
C27 C26 N3 Zn1 175.9(4) . .
C19 C26 N3 Zn1 -5.8(7) . .
C30 C29 N3 C26 -179.3(6) . .
C28 C29 N3 C26 -1.0(6) . .
C30 C29 N3 Zn1 5.2(8) . .
C28 C29 N3 Zn1 -176.5(3) . .
C44 C43 N4 C40 -178.6(6) . .
C42 C43 N4 C40 0.1(6) . .
C44 C43 N4 Zn1 2.6(8) . .
C42 C43 N4 Zn1 -178.7(3) . .
C30 C40 N4 C43 -171.5(6) . .
C41 C40 N4 C43 1.1(6) . .
C30 C40 N4 Zn1 7.3(7) . .
C41 C40 N4 Zn1 179.9(3) . .
C64 C63 N5 C66 0.0(6) . .
C106 C63 N5 C66 -179.3(6) . .
C64 C63 N5 Zn2 -178.6(4) . .
C106 C63 N5 Zn2 2.1(7) . .
C67 C66 N5 C63 176.7(6) . .
C65 C66 N5 C63 0.2(6) . .
C67 C66 N5 Zn2 -4.6(8) . .
C65 C66 N5 Zn2 178.9(3) . .
C67 C77 N6 C80 179.8(5) . .
C78 C77 N6 C80 -0.2(5) . .
C67 C77 N6 Zn2 -0.9(7) . .
C78 C77 N6 Zn2 179.1(3) . .
C81 C80 N6 C77 -175.9(5) . .
C79 C80 N6 C77 1.4(5) . .
C81 C80 N6 Zn2 4.8(7) . .
C79 C80 N6 Zn2 -177.9(3) . .
C81 C88 N7 C91 -179.8(6) . .
C89 C88 N7 C91 2.7(5) . .
C81 C88 N7 Zn2 7.3(7) . .
C89 C88 N7 Zn2 -170.2(3) . .
C92 C91 N7 C88 175.4(6) . .
C90 C91 N7 C88 -3.3(6) . .
C92 C91 N7 Zn2 -11.7(7) . .
C90 C91 N7 Zn2 169.6(3) . .
C106 C105 N8 C102 -175.5(6) . .
C104 C105 N8 C102 1.8(6) . .
C106 C105 N8 Zn2 2.9(7) . .
C104 C105 N8 Zn2 -179.7(3) . .
C92 C102 N8 C105 174.6(6) . .
C103 C102 N8 C105 -1.2(5) . .
C92 C102 N8 Zn2 -3.9(7) . .
C103 C102 N8 Zn2 -179.7(3) . .
C23 C22 O1 C51' -3.3(7) . .
C21 C22 O1 C51' 176.3(5) . .
C23 C22 O1 C51 -25.8(6) . .
C21 C22 O1 C51 153.7(4) . .
C52' C51' O1 C22 169.9(4) . .
C52' C51' O1 C51 -101.6(7) . .
C52 C51 O1 C22 -164.8(3) . .
C52 C51 O1 C51' 93.3(5) . .
C87 C86 O2 C56 1.6(8) . .
C85 C86 O2 C56 -178.0(5) . .
C87 C86 O2 C56' -12.4(8) . .
C85 C86 O2 C56' 168.0(6) . .
C55 C56 O2 C86 -175.0(4) . .
C55 C56 O2 C56' -116.0(15) . .
C55' C56' O2 C86 -168.1(4) . .
C55' C56' O2 C56 64.5(11) . .
C50 C49 O3 C57 -169.4(6) . .
C48 C49 O3 C57 8.6(10) . .
C58 C57 O3 C49 174.5(6) . .
C108 C109 O4 C62 13.2(8) . .
C110 C109 O4 C62 -169.1(5) . .
C61 C62 O4 C109 161.8(5) . .
C9A C1A C2A C3A 145.1 . .
C5A C1A C2A C3A -4.2 . .
C9A C1A C2A C12A -1.3 . .
C5A C1A C2A C12A -150.6 . .
C1A C2A C3A C15A -143.8 . .
C12A C2A C3A C15A 2.9 . .
C1A C2A C3A C4A 3.9 . .
C12A C2A C3A C4A 150.5 . .
C15A C3A C4A C18A -0.9 . .
C2A C3A C4A C18A -148.0 . .
C15A C3A C4A C5A 145.0 . .
C2A C3A C4A C5A -2.1 . .
C18A C4A C5A C6A 5.9 . .
C3A C4A C5A C6A -141.5 . .
C18A C4A C5A C1A 147.1 . .
C3A C4A C5A C1A -0.3 . .
C18A C4A C5A Sc1 49.6 . .
C3A C4A C5A Sc1 -97.8 . .
C9A C1A C5A C6A -7.0 . .
C2A C1A C5A C6A 145.9 . .
C9A C1A C5A C4A -150.3 . .
C2A C1A C5A C4A 2.6 . .
C9A C1A C5A Sc1 -58.3 . .
C2A C1A C5A Sc1 94.5 . .
C4A C5A C6A C20A -7.1 . .
C1A C5A C6A C20A -141.9 . .
Sc1 C5A C6A C20A -66.7 . .
C4A C5A C6A C7A 143.4 . .
C1A C5A C6A C7A 8.6 . .
Sc1 C5A C6A C7A 83.8 . .
C4A C5A C6A Sc1 59.6 . .
C1A C5A C6A Sc1 -75.2 . .
C5A C6A C7A C8A -8.2 . .
C20A C6A C7A C8A 143.3 . .
Sc1 C6A C7A C8A 86.5 . .
C5A C6A C7A C33A -148.1 . .
C20A C6A C7A C33A 3.3 . .
Sc1 C6A C7A C33A -53.4 . .
C5A C6A C7A Sc1 -94.7 . .
C20A C6A C7A Sc1 56.7 . .
C6A C7A C8A C9A 5.3 . .
C33A C7A C8A C9A 147.5 . .
Sc1 C7A C8A C9A 71.7 . .
C6A C7A C8A C35A -143.2 . .
C33A C7A C8A C35A -1.0 . .
Sc1 C7A C8A C35A -76.8 . .
C2A C1A C9A C8A -142.3 . .
C5A C1A C9A C8A 4.2 . .
C2A C1A C9A C10A 3.9 . .
C5A C1A C9A C10A 150.3 . .
C7A C8A C9A C1A -3.4 . .
C35A C8A C9A C1A 138.9 . .
C7A C8A C9A C10A -149.8 . .
C35A C8A C9A C10A -7.6 . .
C1A C9A C10A C11A -3.3 . .
C8A C9A C10A C11A 146.6 . .
C1A C9A C10A C37A -144.4 . .
C8A C9A C10A C37A 5.5 . .
C37A C10A C11A C12A 146.7 . .
C9A C10A C11A C12A 0.4 . .
C37A C10A C11A C39A 1.1 . .
C9A C10A C11A C39A -145.3 . .
C10A C11A C12A C13A -143.8 . .
C39A C11A C12A C13A -1.8 . .
C10A C11A C12A C2A 2.2 . .
C39A C11A C12A C2A 144.2 . .
C1A C2A C12A C13A 146.4 . .
C3A C2A C12A C13A 1.3 . .
C1A C2A C12A C11A -1.9 . .
C3A C2A C12A C11A -146.9 . .
C11A C12A C13A C14A 141.1 . .
C2A C12A C13A C14A -4.8 . .
C11A C12A C13A C30A 0.4 . .
C2A C12A C13A C30A -145.5 . .
C12A C13A C14A C15A 4.1 . .
C30A C13A C14A C15A 148.4 . .
C12A C13A C14A C29A -145.3 . .
C30A C13A C14A C29A -0.9 . .
C12A C13A C14A Sc2 -80.0 . .
C30A C13A C14A Sc2 64.3 . .
C4A C3A C15A C16A 5.1 . .
C2A C3A C15A C16A 144.9 . .
C4A C3A C15A C14A -143.6 . .
C2A C3A C15A C14A -3.7 . .
C4A C3A C15A Sc2 -63.9 . .
C2A C3A C15A Sc2 75.9 . .
C13A C14A C15A C16A -148.6 . .
C29A C14A C15A C16A -2.7 . .
Sc2 C14A C15A C16A -47.4 . .
C13A C14A C15A C3A 0.4 . .
C29A C14A C15A C3A 146.3 . .
Sc2 C14A C15A C3A 101.6 . .
C13A C14A C15A Sc2 -101.2 . .
C29A C14A C15A Sc2 44.7 . .
C3A C15A C16A C27A -143.4 . .
C14A C15A C16A C27A 5.3 . .
Sc2 C15A C16A C27A -46.5 . .
C3A C15A C16A C17A -3.8 . .
C14A C15A C16A C17A 144.9 . .
Sc2 C15A C16A C17A 93.2 . .
C3A C15A C16A Sc2 -97.0 . .
C14A C15A C16A Sc2 51.8 . .
C15A C16A C17A C18A -1.3 . .
C27A C16A C17A C18A 147.3 . .
Sc2 C16A C17A C18A 90.0 . .
C15A C16A C17A C25A -147.9 . .
C27A C16A C17A C25A 0.8 . .
Sc2 C16A C17A C25A -56.5 . .
C25A C17A C18A C4A 147.0 . .
C16A C17A C18A C4A 5.2 . .
C25A C17A C18A C19A -1.9 . .
C16A C17A C18A C19A -143.7 . .
C3A C4A C18A C17A -4.2 . .
C5A C4A C18A C17A -150.2 . .
C3A C4A C18A C19A 143.7 . .
C5A C4A C18A C19A -2.2 . .
C17A C18A C19A C20A 147.8 . .
C4A C18A C19A C20A 0.0 . .
C17A C18A C19A C23A -1.4 . .
C4A C18A C19A C23A -149.2 . .
C17A C18A C19A Sc1 91.9 . .
C4A C18A C19A Sc1 -55.9 . .
C5A C6A C20A C21A 145.6 . .
C7A C6A C20A C21A -4.8 . .
Sc1 C6A C20A C21A 60.1 . .
C5A C6A C20A C19A 4.3 . .
C7A C6A C20A C19A -146.1 . .
Sc1 C6A C20A C19A -81.2 . .
C5A C6A C20A Sc1 85.5 . .
C7A C6A C20A Sc1 -64.9 . .
C23A C19A C20A C6A 150.4 . .
C18A C19A C20A C6A -0.9 . .
Sc1 C19A C20A C6A 75.6 . .
C23A C19A C20A C21A 2.5 . .
C18A C19A C20A C21A -148.8 . .
Sc1 C19A C20A C21A -72.3 . .
C23A C19A C20A Sc1 74.8 . .
C18A C19A C20A Sc1 -76.5 . .
C6A C20A C21A C32A 2.2 . .
C19A C20A C21A C32A 147.8 . .
Sc1 C20A C21A C32A 64.5 . .
C6A C20A C21A C22A -147.3 . .
C19A C20A C21A C22A -1.7 . .
Sc1 C20A C21A C22A -84.9 . .
C6A C20A C21A Sc1 -62.3 . .
C19A C20A C21A Sc1 83.3 . .
C32A C21A C22A C23A -149.3 . .
C20A C21A C22A C23A 0.3 . .
Sc1 C21A C22A C23A -68.3 . .
C32A C21A C22A C40A -7.0 . .
C20A C21A C22A C40A 142.6 . .
Sc1 C21A C22A C40A 74.0 . .
C32A C21A C22A Sc1 -81.0 . .
C20A C21A C22A Sc1 68.6 . .
C40A C22A C23A C24A 2.0 . .
C21A C22A C23A C24A 143.9 . .
Sc1 C22A C23A C24A 95.2 . .
C40A C22A C23A C19A -140.8 . .
C21A C22A C23A C19A 1.2 . .
Sc1 C22A C23A C19A -47.6 . .
C20A C19A C23A C24A -143.3 . .
C18A C19A C23A C24A 8.2 . .
Sc1 C19A C23A C24A -88.4 . .
C20A C19A C23A C22A -2.3 . .
C18A C19A C23A C22A 149.1 . .
Sc1 C19A C23A C22A 52.5 . .
C22A C23A C24A C25A -146.9 . .
C19A C23A C24A C25A -10.7 . .
C22A C23A C24A C38' 2.5 . .
C19A C23A C24A C38' 138.7 . .
C23A C24A C25A C26A 145.6 . .
C38' C24A C25A C26A -5.0 . .
C23A C24A C25A C17A 7.0 . .
C38' C24A C25A C17A -143.6 . .
C18A C17A C25A C24A -0.8 . .
C16A C17A C25A C24A 145.4 . .
C18A C17A C25A C26A -146.6 . .
C16A C17A C25A C26A -0.5 . .
C24A C25A C26A C27A -144.2 . .
C17A C25A C26A C27A 0.0 . .
C24A C25A C26A C36' 4.2 . .
C17A C25A C26A C36' 148.4 . .
C24A C25A C26A Sc2 -84.6 . .
C17A C25A C26A Sc2 59.5 . .
C36' C26A C27A C28A -3.9 . .
C25A C26A C27A C28A 144.2 . .
Sc2 C26A C27A C28A 59.3 . .
C36' C26A C27A C16A -147.5 . .
C25A C26A C27A C16A 0.6 . .
Sc2 C26A C27A C16A -84.3 . .
C36' C26A C27A Sc2 -63.2 . .
C25A C26A C27A Sc2 84.9 . .
C15A C16A C27A C28A -3.7 . .
C17A C16A C27A C28A -148.3 . .
Sc2 C16A C27A C28A -63.0 . .
C15A C16A C27A C26A 143.8 . .
C17A C16A C27A C26A -0.8 . .
Sc2 C16A C27A C26A 84.5 . .
C15A C16A C27A Sc2 59.3 . .
C17A C16A C27A Sc2 -85.3 . .
C26A C27A C28A C34' 6.2 . .
C16A C27A C28A C34' 148.8 . .
Sc2 C27A C28A C34' 74.6 . .
C26A C27A C28A C29A -143.3 . .
C16A C27A C28A C29A -0.7 . .
Sc2 C27A C28A C29A -75.0 . .
C26A C27A C28A Sc2 -68.4 . .
C16A C27A C28A Sc2 74.2 . .
C15A C14A C29A C31A -147.1 . .
C13A C14A C29A C31A 1.3 . .
Sc2 C14A C29A C31A -95.9 . .
C15A C14A C29A C28A -1.1 . .
C13A C14A C29A C28A 147.2 . .
Sc2 C14A C29A C28A 50.1 . .
C15A C14A C29A Sc2 -51.2 . .
C13A C14A C29A Sc2 97.2 . .
C27A C28A C29A C31A 142.6 . .
C34' C28A C29A C31A -7.2 . .
Sc2 C28A C29A C31A 74.0 . .
C27A C28A C29A C14A 2.7 . .
C34' C28A C29A C14A -147.1 . .
Sc2 C28A C29A C14A -65.9 . .
C27A C28A C29A Sc2 68.6 . .
C34' C28A C29A Sc2 -81.2 . .
C12A C13A C30A C40' 1.5 . .
C14A C13A C30A C40' -146.3 . .
C12A C13A C30A C31A 148.1 . .
C14A C13A C30A C31A 0.2 . .
C14A C29A C31A C32' 145.9 . .
C28A C29A C31A C32' 3.2 . .
Sc2 C29A C31A C32' 57.5 . .
C14A C29A C31A C30A -1.1 . .
C28A C29A C31A C30A -143.8 . .
Sc2 C29A C31A C30A -89.6 . .
C40' C30A C31A C29A 148.1 . .
C13A C30A C31A C29A 0.6 . .
C40' C30A C31A C32' 0.3 . .
C13A C30A C31A C32' -147.2 . .
C20A C21A C32A C33A 1.9 . .
C22A C21A C32A C33A 148.6 . .
Sc1 C21A C32A C33A 60.6 . .
C20A C21A C32A C31' -145.3 . .
C22A C21A C32A C31' 1.4 . .
Sc1 C21A C32A C31' -86.6 . .
C20A C21A C32A Sc1 -58.6 . .
C22A C21A C32A Sc1 88.0 . .
C21A C32A C33A C7A -3.0 . .
C31' C32A C33A C7A 145.7 . .
Sc1 C32A C33A C7A 50.3 . .
C21A C32A C33A C34A -141.9 . .
C31' C32A C33A C34A 6.7 . .
Sc1 C32A C33A C34A -88.6 . .
C21A C32A C33A Sc1 -53.3 . .
C31' C32A C33A Sc1 95.4 . .
C8A C7A C33A C32A -145.3 . .
C6A C7A C33A C32A 0.3 . .
Sc1 C7A C33A C32A -48.7 . .
C8A C7A C33A C34A 1.1 . .
C6A C7A C33A C34A 146.7 . .
Sc1 C7A C33A C34A 97.6 . .
C8A C7A C33A Sc1 -96.6 . .
C6A C7A C33A Sc1 49.0 . .
C32A C33A C34A C35A 144.2 . .
C7A C33A C34A C35A -0.7 . .
Sc1 C33A C34A C35A 73.2 . .
C32A C33A C34A C28' -2.9 . .
C7A C33A C34A C28' -147.8 . .
Sc1 C33A C34A C28' -74.0 . .
C28' C34A C35A C8A 145.3 . .
C33A C34A C35A C8A 0.2 . .
C28' C34A C35A C36A -2.8 . .
C33A C34A C35A C36A -148.0 . .
C7A C8A C35A C34A 0.5 . .
C9A C8A C35A C34A -144.1 . .
C7A C8A C35A C36A 148.3 . .
C9A C8A C35A C36A 3.7 . .
C34A C35A C36A C26' 0.2 . .
C8A C35A C36A C26' -145.1 . .
C34A C35A C36A C37A 148.2 . .
C8A C35A C36A C37A 2.9 . .
C26' C36A C37A C38A 5.1 . .
C35A C36A C37A C38A -142.5 . .
C26' C36A C37A C10A 142.9 . .
C35A C36A C37A C10A -4.7 . .
C11A C10A C37A C38A -1.6 . .
C9A C10A C37A C38A 142.5 . .
C11A C10A C37A C36A -143.7 . .
C9A C10A C37A C36A 0.5 . .
C36A C37A C38A C24' -4.4 . .
C10A C37A C38A C24' -146.6 . .
C36A C37A C38A C39A 143.7 . .
C10A C37A C38A C39A 1.5 . .
C37A C38A C39A C40' -152.7 . .
C24' C38A C39A C40' -3.8 . .
C37A C38A C39A C11A -0.9 . .
C24' C38A C39A C11A 148.0 . .
C12A C11A C39A C40' 1.6 . .
C10A C11A C39A C40' 150.5 . .
C12A C11A C39A C38A -149.0 . .
C10A C11A C39A C38A -0.1 . .
C23A C22A C40A C39' -3.6 . .
C21A C22A C40A C39' -139.5 . .
Sc1 C22A C40A C39' -88.6 . .
C23A C22A C40A C30' 144.6 . .
C21A C22A C40A C30' 8.7 . .
Sc1 C22A C40A C30' 59.6 . .
C9AA C1AA C2AA C3AA -145.1 . .
C5AA C1AA C2AA C3AA 4.2 . .
C9AA C1AA C2AA C12' 1.3 . .
C5AA C1AA C2AA C12' 150.6 . .
C1AA C2AA C3AA C15' 143.8 . .
C12' C2AA C3AA C15' -2.9 . .
C1AA C2AA C3AA C4AA -3.9 . .
C12' C2AA C3AA C4AA -150.5 . .
C15' C3AA C4AA C18' 0.9 . .
C2AA C3AA C4AA C18' 148.0 . .
C15' C3AA C4AA C5AA -145.0 . .
C2AA C3AA C4AA C5AA 2.1 . .
C18' C4AA C5AA C6AA -5.9 . .
C3AA C4AA C5AA C6AA 141.5 . .
C18' C4AA C5AA C1AA -147.1 . .
C3AA C4AA C5AA C1AA 0.3 . .
C9AA C1AA C5AA C6AA 7.0 . .
C2AA C1AA C5AA C6AA -145.9 . .
C9AA C1AA C5AA C4AA 150.3 . .
C2AA C1AA C5AA C4AA -2.6 . .
C4AA C5AA C6AA C20' 7.1 . .
C1AA C5AA C6AA C20' 141.9 . .
C4AA C5AA C6AA C7AA -143.4 . .
C1AA C5AA C6AA C7AA -8.5 . .
C5AA C6AA C7AA C8AA 8.1 . .
C20' C6AA C7AA C8AA -143.3 . .
C5AA C6AA C7AA C33' 148.1 . .
C20' C6AA C7AA C33' -3.3 . .
C6AA C7AA C8AA C9AA -5.3 . .
C33' C7AA C8AA C9AA -147.5 . .
C6AA C7AA C8AA C35' 143.2 . .
C33' C7AA C8AA C35' 1.0 . .
C2AA C1AA C9AA C8AA 142.3 . .
C5AA C1AA C9AA C8AA -4.1 . .
C2AA C1AA C9AA C10' -3.9 . .
C5AA C1AA C9AA C10' -150.3 . .
C7AA C8AA C9AA C1AA 3.4 . .
C35' C8AA C9AA C1AA -138.9 . .
C7AA C8AA C9AA C10' 149.9 . .
C35' C8AA C9AA C10' 7.6 . .
C1AA C9AA C10' C11' 3.3 . .
C8AA C9AA C10' C11' -146.6 . .
C1AA C9AA C10' C37' 144.4 . .
C8AA C9AA C10' C37' -5.5 . .
C37' C10' C11' C12' -146.7 . .
C9AA C10' C11' C12' -0.4 . .
C37' C10' C11' C39' -1.0 . .
C9AA C10' C11' C39' 145.3 . .
C10' C11' C12' C13' 143.8 . .
C39' C11' C12' C13' 1.8 . .
C10' C11' C12' C2AA -2.2 . .
C39' C11' C12' C2AA -144.2 . .
C1AA C2AA C12' C13' -146.4 . .
C3AA C2AA C12' C13' -1.3 . .
C1AA C2AA C12' C11' 1.9 . .
C3AA C2AA C12' C11' 146.9 . .
C11' C12' C13' C14' -141.1 . .
C2AA C12' C13' C14' 4.8 . .
C11' C12' C13' C30' -0.4 . .
C2AA C12' C13' C30' 145.5 . .
C12' C13' C14' C15' -4.1 . .
C30' C13' C14' C15' -148.4 . .
C12' C13' C14' C29' 145.3 . .
C30' C13' C14' C29' 0.9 . .
C4AA C3AA C15' C16' -5.1 . .
C2AA C3AA C15' C16' -144.9 . .
C4AA C3AA C15' C14' 143.6 . .
C2AA C3AA C15' C14' 3.8 . .
C13' C14' C15' C16' 148.6 . .
C29' C14' C15' C16' 2.7 . .
C13' C14' C15' C3AA -0.5 . .
C29' C14' C15' C3AA -146.3 . .
C3AA C15' C16' C27' 143.5 . .
C14' C15' C16' C27' -5.3 . .
C3AA C15' C16' C17' 3.8 . .
C14' C15' C16' C17' -145.0 . .
C15' C16' C17' C18' 1.3 . .
C27' C16' C17' C18' -147.3 . .
C15' C16' C17' C25' 147.8 . .
C27' C16' C17' C25' -0.8 . .
C25' C17' C18' C4AA -147.0 . .
C16' C17' C18' C4AA -5.2 . .
C25' C17' C18' C19' 1.9 . .
C16' C17' C18' C19' 143.7 . .
C3AA C4AA C18' C17' 4.2 . .
C5AA C4AA C18' C17' 150.2 . .
C3AA C4AA C18' C19' -143.7 . .
C5AA C4AA C18' C19' 2.2 . .
C17' C18' C19' C20' -147.8 . .
C4AA C18' C19' C20' 0.0 . .
C17' C18' C19' C23' 1.4 . .
C4AA C18' C19' C23' 149.2 . .
C5AA C6AA C20' C21' -145.6 . .
C7AA C6AA C20' C21' 4.8 . .
C5AA C6AA C20' C19' -4.3 . .
C7AA C6AA C20' C19' 146.1 . .
C23' C19' C20' C6AA -150.4 . .
C18' C19' C20' C6AA 0.9 . .
C23' C19' C20' C21' -2.5 . .
C18' C19' C20' C21' 148.8 . .
C6AA C20' C21' C32' -2.2 . .
C19' C20' C21' C32' -147.8 . .
C6AA C20' C21' C22' 147.3 . .
C19' C20' C21' C22' 1.7 . .
C32' C21' C22' C23' 149.3 . .
C20' C21' C22' C23' -0.3 . .
C32' C21' C22' C40' 7.0 . .
C20' C21' C22' C40' -142.6 . .
C40' C22' C23' C24' -2.0 . .
C21' C22' C23' C24' -143.9 . .
C40' C22' C23' C19' 140.8 . .
C21' C22' C23' C19' -1.1 . .
C20' C19' C23' C24' 143.3 . .
C18' C19' C23' C24' -8.2 . .
C20' C19' C23' C22' 2.3 . .
C18' C19' C23' C22' -149.1 . .
C22' C23' C24' C25' 146.9 . .
C19' C23' C24' C25' 10.7 . .
C22' C23' C24' C38A -2.5 . .
C19' C23' C24' C38A -138.7 . .
C37A C38A C24' C23' 149.2 . .
C39A C38A C24' C23' 5.4 . .
C37A C38A C24' C25' -0.5 . .
C39A C38A C24' C25' -144.3 . .
C23' C24' C25' C26' -145.6 . .
C38A C24' C25' C26' 5.0 . .
C23' C24' C25' C17' -7.0 . .
C38A C24' C25' C17' 143.6 . .
C18' C17' C25' C24' 0.8 . .
C16' C17' C25' C24' -145.4 . .
C18' C17' C25' C26' 146.6 . .
C16' C17' C25' C26' 0.5 . .
C35A C36A C26' C27' -0.6 . .
C37A C36A C26' C27' -148.1 . .
C35A C36A C26' C25' 146.5 . .
C37A C36A C26' C25' -1.0 . .
C24' C25' C26' C27' 144.2 . .
C17' C25' C26' C27' 0.0 . .
C24' C25' C26' C36A -4.3 . .
C17' C25' C26' C36A -148.4 . .
C36A C26' C27' C28' 3.9 . .
C25' C26' C27' C28' -144.2 . .
C36A C26' C27' C16' 147.6 . .
C25' C26' C27' C16' -0.6 . .
C15' C16' C27' C28' 3.7 . .
C17' C16' C27' C28' 148.3 . .
C15' C16' C27' C26' -143.8 . .
C17' C16' C27' C26' 0.8 . .
C26' C27' C28' C34A -6.2 . .
C16' C27' C28' C34A -148.8 . .
C26' C27' C28' C29' 143.3 . .
C16' C27' C28' C29' 0.7 . .
C35A C34A C28' C27' 5.7 . .
C33A C34A C28' C27' 147.3 . .
C35A C34A C28' C29' -145.8 . .
C33A C34A C28' C29' -4.2 . .
C15' C14' C29' C31' 147.1 . .
C13' C14' C29' C31' -1.3 . .
C15' C14' C29' C28' 1.1 . .
C13' C14' C29' C28' -147.2 . .
C27' C28' C29' C31' -142.7 . .
C34A C28' C29' C31' 7.2 . .
C27' C28' C29' C14' -2.7 . .
C34A C28' C29' C14' 147.1 . .
C39' C40A C30' C13' 1.7 . .
C22A C40A C30' C13' -147.2 . .
C39' C40A C30' C31' 143.9 . .
C22A C40A C30' C31' -5.1 . .
C12' C13' C30' C40A -1.5 . .
C14' C13' C30' C40A 146.3 . .
C12' C13' C30' C31' -148.1 . .
C14' C13' C30' C31' -0.2 . .
C14' C29' C31' C32A -145.9 . .
C28' C29' C31' C32A -3.2 . .
C14' C29' C31' C30' 1.1 . .
C28' C29' C31' C30' 143.8 . .
C21A C32A C31' C29' 145.2 . .
C33A C32A C31' C29' -3.9 . .
Sc1 C32A C31' C29' 78.8 . .
C21A C32A C31' C30' 2.2 . .
C33A C32A C31' C30' -146.9 . .
Sc1 C32A C31' C30' -64.2 . .
C40A C30' C31' C29' -148.1 . .
C13' C30' C31' C29' -0.6 . .
C40A C30' C31' C32A -0.3 . .
C13' C30' C31' C32A 147.2 . .
C20' C21' C32' C33' -1.9 . .
C22' C21' C32' C33' -148.6 . .
C20' C21' C32' C31A 145.3 . .
C22' C21' C32' C31A -1.4 . .
C29A C31A C32' C21' -145.2 . .
C30A C31A C32' C21' -2.1 . .
C29A C31A C32' C33' 3.9 . .
C30A C31A C32' C33' 146.9 . .
C21' C32' C33' C7AA 3.0 . .
C31A C32' C33' C7AA -145.7 . .
C21' C32' C33' C34' 141.9 . .
C31A C32' C33' C34' -6.8 . .
C8AA C7AA C33' C32' 145.3 . .
C6AA C7AA C33' C32' -0.3 . .
C8AA C7AA C33' C34' -1.1 . .
C6AA C7AA C33' C34' -146.7 . .
C27A C28A C34' C35' -5.7 . .
C29A C28A C34' C35' 145.8 . .
Sc2 C28A C34' C35' 63.1 . .
C27A C28A C34' C33' -147.3 . .
C29A C28A C34' C33' 4.2 . .
Sc2 C28A C34' C33' -78.4 . .
C27A C28A C34' Sc2 -68.9 . .
C29A C28A C34' Sc2 82.6 . .
C32' C33' C34' C35' -144.2 . .
C7AA C33' C34' C35' 0.7 . .
C32' C33' C34' C28A 2.9 . .
C7AA C33' C34' C28A 147.8 . .
C32' C33' C34' Sc2 -54.5 . .
C7AA C33' C34' Sc2 90.4 . .
C28A C34' C35' C8AA -145.3 . .
C33' C34' C35' C8AA -0.2 . .
Sc2 C34' C35' C8AA -95.5 . .
C28A C34' C35' C36' 2.8 . .
C33' C34' C35' C36' 148.0 . .
Sc2 C34' C35' C36' 52.6 . .
C28A C34' C35' Sc2 -49.8 . .
C33' C34' C35' Sc2 95.3 . .
C7AA C8AA C35' C34' -0.5 . .
C9AA C8AA C35' C34' 144.1 . .
C7AA C8AA C35' C36' -148.3 . .
C9AA C8AA C35' C36' -3.6 . .
C7AA C8AA C35' Sc2 -65.2 . .
C9AA C8AA C35' Sc2 79.4 . .
C27A C26A C36' C35' 0.6 . .
C25A C26A C36' C35' -146.5 . .
Sc2 C26A C36' C35' -49.5 . .
C27A C26A C36' C37' 148.1 . .
C25A C26A C36' C37' 1.0 . .
Sc2 C26A C36' C37' 98.0 . .
C27A C26A C36' Sc2 50.1 . .
C25A C26A C36' Sc2 -97.0 . .
C34' C35' C36' C26A -0.2 . .
C8AA C35' C36' C26A 145.1 . .
Sc2 C35' C36' C26A 45.6 . .
C34' C35' C36' C37' -148.3 . .
C8AA C35' C36' C37' -2.9 . .
Sc2 C35' C36' C37' -102.4 . .
C34' C35' C36' Sc2 -45.8 . .
C8AA C35' C36' Sc2 99.5 . .
C26A C36' C37' C38' -5.0 . .
C35' C36' C37' C38' 142.5 . .
Sc2 C36' C37' C38' 64.0 . .
C26A C36' C37' C10' -142.9 . .
C35' C36' C37' C10' 4.7 . .
Sc2 C36' C37' C10' -73.8 . .
C11' C10' C37' C38' 1.6 . .
C9AA C10' C37' C38' -142.5 . .
C11' C10' C37' C36' 143.7 . .
C9AA C10' C37' C36' -0.4 . .
C36' C37' C38' C24A 4.4 . .
C10' C37' C38' C24A 146.6 . .
C36' C37' C38' C39' -143.7 . .
C10' C37' C38' C39' -1.5 . .
C23A C24A C38' C37' -149.2 . .
C25A C24A C38' C37' 0.5 . .
C23A C24A C38' C39' -5.4 . .
C25A C24A C38' C39' 144.3 . .
C30' C40A C39' C38' -148.2 . .
C22A C40A C39' C38' 0.7 . .
C30' C40A C39' C11' -0.2 . .
C22A C40A C39' C11' 148.7 . .
C37' C38' C39' C40A 152.7 . .
C24A C38' C39' C40A 3.8 . .
C37' C38' C39' C11' 0.9 . .
C24A C38' C39' C11' -148.0 . .
C12' C11' C39' C40A -1.6 . .
C10' C11' C39' C40A -150.5 . .
C12' C11' C39' C38' 149.0 . .
C10' C11' C39' C38' 0.1 . .
C38A C39A C40' C30A 148.2 . .
C11A C39A C40' C30A 0.2 . .
C38A C39A C40' C22' -0.7 . .
C11A C39A C40' C22' -148.7 . .
C13A C30A C40' C39A -1.7 . .
C31A C30A C40' C39A -143.9 . .
C13A C30A C40' C22' 147.2 . .
C31A C30A C40' C22' 5.1 . .
C23' C22' C40' C39A 3.6 . .
C21' C22' C40' C39A 139.5 . .
C23' C22' C40' C30A -144.6 . .
C21' C22' C40' C30A -8.7 . .
C3B C1B C2B C3B 3.07(6) 5_665 .
C4B C1B C2B C3B -178.2 . .
C1B C2B C3B C1B -3.13(6) . 5_665
C15 N2 Zn1 N3 176.2(3) . .
C18 N2 Zn1 N3 -1.6(3) . .
C15 N2 Zn1 N1 -10.0(3) . .
C18 N2 Zn1 N1 172.2(3) . .
C15 N2 Zn1 N4 -99.8(15) . .
C18 N2 Zn1 N4 82.4(15) . .
C26 N3 Zn1 N2 4.2(3) . .
C29 N3 Zn1 N2 178.7(3) . .
C26 N3 Zn1 N1 -78.1(8) . .
C29 N3 Zn1 N1 96.4(8) . .
C26 N3 Zn1 N4 -172.3(3) . .
C29 N3 Zn1 N4 2.2(4) . .
C4 N1 Zn1 N2 15.7(4) . .
C1 N1 Zn1 N2 -177.6(3) . .
C4 N1 Zn1 N3 98.0(8) . .
C1 N1 Zn1 N3 -95.3(8) . .
C4 N1 Zn1 N4 -167.8(3) . .
C1 N1 Zn1 N4 -1.2(3) . .
C43 N4 Zn1 N2 86.5(15) . .
C40 N4 Zn1 N2 -92.0(15) . .
C43 N4 Zn1 N3 170.6(3) . .
C40 N4 Zn1 N3 -8.0(3) . .
C43 N4 Zn1 N1 -3.2(4) . .
C40 N4 Zn1 N1 178.3(3) . .
C88 N7 Zn2 N5 113(9) . .
C91 N7 Zn2 N5 -59(9) . .
C88 N7 Zn2 N6 -1.1(3) . .
C91 N7 Zn2 N6 -172.6(3) . .
C88 N7 Zn2 N8 -177.4(3) . .
C91 N7 Zn2 N8 11.2(3) . .
C63 N5 Zn2 N7 70(9) . .
C66 N5 Zn2 N7 -108(9) . .
C63 N5 Zn2 N6 -176.0(3) . .
C66 N5 Zn2 N6 5.6(3) . .
C63 N5 Zn2 N8 0.2(3) . .
C66 N5 Zn2 N8 -178.2(3) . .
C77 N6 Zn2 N7 176.3(3) . .
C80 N6 Zn2 N7 -4.5(3) . .
C77 N6 Zn2 N5 -3.1(3) . .
C80 N6 Zn2 N5 176.0(3) . .
C77 N6 Zn2 N8 -85.7(13) . .
C80 N6 Zn2 N8 93.4(13) . .
C105 N8 Zn2 N7 178.0(3) . .
C102 N8 Zn2 N7 -3.8(3) . .
C105 N8 Zn2 N5 -2.6(3) . .
C102 N8 Zn2 N5 175.6(3) . .
C105 N8 Zn2 N6 80.1(13) . .
C102 N8 Zn2 N6 -101.8(13) . .
C4D C2D C3D C4D 2.3(19) 7_666 .
C1D C2D C3D C4D 179.6 . .
C2D C3D C4D C2D -2.2(18) . 7_666
C6D' C1D' C2D' C3D' 0.0 . .
C6D' C1D' C2D' C7D' -161.7(14) . .
C1D' C2D' C3D' C4D' 0.0 . .
C7D' C2D' C3D' C4D' 162.7(12) . .
C2D' C3D' C4D' C5D' 0.0 . .
C3D' C4D' C5D' C6D' 0.0 . .
C3D' C4D' C5D' C8D' -179.5(14) . .
C4D' C5D' C6D' C1D' 0.0 . .
C8D' C5D' C6D' C1D' 179.4(17) . .
C2D' C1D' C6D' C5D' 0.0 . .
C6E C1E C2E C3E 0.0 . .
C7E C1E C2E C3E -179.7(8) . .
C1E C2E C3E C4E 0.0 . .
C2E C3E C4E C5E 0.0 . .
C2E C3E C4E C8E 179.8(13) . .
C3E C4E C5E C6E 0.0 . .
C8E C4E C5E C6E -179.7(17) . .
C4E C5E C6E C1E 0.0 . .
C2E C1E C6E C5E 0.0 . .
C7E C1E C6E C5E 179.7(8) . .
Sc2 N1A Sc1 C20A -2.59(4) . .
Sc2 N1A Sc1 C21A 95.78(3) . .
Sc2 N1A Sc1 C6A -73.70(2) . .
Sc2 N1A Sc1 C32A 148.75(2) . .
Sc2 N1A Sc1 C19A 11.911(14) . .
Sc2 N1A Sc1 C7A -122.701(15) . .
Sc2 N1A Sc1 C33A -168.526(15) . .
Sc2 N1A Sc1 C22A 75.158(16) . .
Sc2 N1A Sc1 C5A -60.423(12) . .
Sc2 N1A Sc1 Sc1 -171.6 . 2_655
C6A C20A Sc1 N1A -99.46(4) . .
C21A C20A Sc1 N1A 128.23(4) . .
C19A C20A Sc1 N1A 21.23(4) . .
C6A C20A Sc1 C21A 132.3 . .
C19A C20A Sc1 C21A -107.0 . .
C21A C20A Sc1 C6A -132.3 . .
C19A C20A Sc1 C6A 120.7 . .
C6A C20A Sc1 C32A 102.7 . .
C21A C20A Sc1 C32A -29.6 . .
C19A C20A Sc1 C32A -136.6 . .
C6A C20A Sc1 C19A -120.7 . .
C21A C20A Sc1 C19A 107.0 . .
C6A C20A Sc1 C7A 32.2 . .
C21A C20A Sc1 C7A -100.1 . .
C19A C20A Sc1 C7A 152.9 . .
C6A C20A Sc1 C33A 69.0 . .
C21A C20A Sc1 C33A -63.3 . .
C19A C20A Sc1 C33A -170.3 . .
C6A C20A Sc1 C22A 170.0 . .
C21A C20A Sc1 C22A 37.7 . .
C19A C20A Sc1 C22A -69.3 . .
C6A C20A Sc1 C5A -30.6 . .
C21A C20A Sc1 C5A -162.9 . .
C19A C20A Sc1 C5A 90.1 . .
C6A C20A Sc1 Sc2 -101.276(11) . .
C21A C20A Sc1 Sc2 126.417(14) . .
C19A C20A Sc1 Sc2 19.421(11) . .
C6A C20A Sc1 Sc1 42.77(9) . 2_655
C21A C20A Sc1 Sc1 -89.54(9) . 2_655
C19A C20A Sc1 Sc1 163.46(9) . 2_655
C32A C21A Sc1 N1A 87.08(3) . .
C20A C21A Sc1 N1A -144.74(3) . .
C22A C21A Sc1 N1A -33.25(3) . .
C32A C21A Sc1 C20A -128.2 . .
C22A C21A Sc1 C20A 111.5 . .
C32A C21A Sc1 C6A -99.9 . .
C20A C21A Sc1 C6A 28.3 . .
C22A C21A Sc1 C6A 139.8 . .
C20A C21A Sc1 C32A 128.2 . .
C22A C21A Sc1 C32A -120.3 . .
C32A C21A Sc1 C19A -168.2 . .
C20A C21A Sc1 C19A -40.0 . .
C22A C21A Sc1 C19A 71.5 . .
C32A C21A Sc1 C7A -63.3 . .
C20A C21A Sc1 C7A 64.9 . .
C22A C21A Sc1 C7A 176.3 . .
C32A C21A Sc1 C33A -28.3 . .
C20A C21A Sc1 C33A 99.8 . .
C22A C21A Sc1 C33A -148.7 . .
C32A C21A Sc1 C22A 120.3 . .
C20A C21A Sc1 C22A -111.5 . .
C32A C21A Sc1 C5A -114.2 . .
C20A C21A Sc1 C5A 13.9 . .
C22A C21A Sc1 C5A 125.4 . .
C32A C21A Sc1 Sc2 146.80(2) . .
C20A C21A Sc1 Sc2 -85.016(19) . .
C22A C21A Sc1 Sc2 26.473(19) . .
C32A C21A Sc1 Sc1 38.184(18) . 2_655
C20A C21A Sc1 Sc1 166.37(2) . 2_655
C22A C21A Sc1 Sc1 -82.144(19) . 2_655
C5A C6A Sc1 N1A 25.74(2) . .
C20A C6A Sc1 N1A 145.01(2) . .
C7A C6A Sc1 N1A -89.98(2) . .
C5A C6A Sc1 C20A -119.3 . .
C7A C6A Sc1 C20A 125.0 . .
C5A C6A Sc1 C21A -148.7 . .
C20A C6A Sc1 C21A -29.5 . .
C7A C6A Sc1 C21A 95.6 . .
C5A C6A Sc1 C32A 176.4 . .
C20A C6A Sc1 C32A -64.4 . .
C7A C6A Sc1 C32A 60.6 . .
C5A C6A Sc1 C19A -85.5 . .
C20A C6A Sc1 C19A 33.7 . .
C7A C6A Sc1 C19A 158.8 . .
C5A C6A Sc1 C7A 115.7 . .
C20A C6A Sc1 C7A -125.0 . .
C5A C6A Sc1 C33A 144.8 . .
C20A C6A Sc1 C33A -95.9 . .
C7A C6A Sc1 C33A 29.1 . .
C5A C6A Sc1 C22A -127.7 . .
C20A C6A Sc1 C22A -8.4 . .
C7A C6A Sc1 C22A 116.6 . .
C20A C6A Sc1 C5A 119.3 . .
C7A C6A Sc1 C5A -115.7 . .
C5A C6A Sc1 Sc2 -16.212(13) . .
C20A C6A Sc1 Sc2 103.055(14) . .
C7A C6A Sc1 Sc2 -131.928(13) . .
C5A C6A Sc1 Sc1 69.206(17) . 2_655
C20A C6A Sc1 Sc1 -171.53(2) . 2_655
C7A C6A Sc1 Sc1 -46.510(15) . 2_655
C21A C32A Sc1 N1A -136.772(18) . .
C33A C32A Sc1 N1A 93.511(15) . .
C31' C32A Sc1 N1A -19.238(16) . .
C21A C32A Sc1 C20A 32.3 . .
C33A C32A Sc1 C20A -97.4 . .
C31' C32A Sc1 C20A 149.8 . .
C33A C32A Sc1 C21A -129.7 . .
C31' C32A Sc1 C21A 117.5 . .
C21A C32A Sc1 C6A 68.4 . .
C33A C32A Sc1 C6A -61.3 . .
C31' C32A Sc1 C6A -174.1 . .
C21A C32A Sc1 C19A 9.8 . .
C33A C32A Sc1 C19A -120.0 . .
C31' C32A Sc1 C19A 127.3 . .
C21A C32A Sc1 C7A 103.1 . .
C33A C32A Sc1 C7A -26.6 . .
C31' C32A Sc1 C7A -139.4 . .
C21A C32A Sc1 C33A 129.7 . .
C31' C32A Sc1 C33A -112.7 . .
C21A C32A Sc1 C22A -34.4 . .
C33A C32A Sc1 C22A -164.1 . .
C31' C32A Sc1 C22A 83.2 . .
C21A C32A Sc1 C5A 70.2 . .
C33A C32A Sc1 C5A -59.5 . .
C31' C32A Sc1 C5A -172.3 . .
C21A C32A Sc1 Sc2 -82.21(4) . .
C33A C32A Sc1 Sc2 148.08(5) . .
C31' C32A Sc1 Sc2 35.33(4) . .
C21A C32A Sc1 Sc1 -155.573(12) . 2_655
C33A C32A Sc1 Sc1 74.710(8) . 2_655
C31' C32A Sc1 Sc1 -38.039(9) . 2_655
C20A C19A Sc1 N1A -170.816(15) . .
C23A C19A Sc1 N1A 72.138(12) . .
C18A C19A Sc1 N1A -48.153(12) . .
C23A C19A Sc1 C20A -117.0 . .
C18A C19A Sc1 C20A 122.7 . .
C20A C19A Sc1 C21A 44.6 . .
C23A C19A Sc1 C21A -72.4 . .
C18A C19A Sc1 C21A 167.3 . .
C20A C19A Sc1 C6A -35.8 . .
C23A C19A Sc1 C6A -152.8 . .
C18A C19A Sc1 C6A 86.9 . .
C20A C19A Sc1 C32A 38.0 . .
C23A C19A Sc1 C32A -79.0 . .
C18A C19A Sc1 C32A 160.7 . .
C20A C19A Sc1 C7A -23.7 . .
C23A C19A Sc1 C7A -140.8 . .
C18A C19A Sc1 C7A 98.9 . .
C20A C19A Sc1 C33A 9.5 . .
C23A C19A Sc1 C33A -107.5 . .
C18A C19A Sc1 C33A 132.2 . .
C20A C19A Sc1 C22A 86.3 . .
C23A C19A Sc1 C22A -30.7 . .
C18A C19A Sc1 C22A -151.0 . .
C20A C19A Sc1 C5A -68.5 . .
C23A C19A Sc1 C5A 174.5 . .
C18A C19A Sc1 C5A 54.2 . .
C20A C19A Sc1 Sc2 -163.872(9) . .
C23A C19A Sc1 Sc2 79.082(7) . .
C18A C19A Sc1 Sc2 -41.209(7) . .
C20A C19A Sc1 Sc1 -174.53(3) . 2_655
C23A C19A Sc1 Sc1 68.43(3) . 2_655
C18A C19A Sc1 Sc1 -51.86(3) . 2_655
C8A C7A Sc1 N1A 4.314(15) . .
C6A C7A Sc1 N1A 126.703(15) . .
C33A C7A Sc1 N1A -102.370(17) . .
C8A C7A Sc1 C20A -155.3 . .
C6A C7A Sc1 C20A -32.9 . .
C33A C7A Sc1 C20A 98.0 . .
C8A C7A Sc1 C21A 166.1 . .
C6A C7A Sc1 C21A -71.5 . .
C33A C7A Sc1 C21A 59.4 . .
C8A C7A Sc1 C6A -122.4 . .
C33A C7A Sc1 C6A 130.9 . .
C8A C7A Sc1 C32A 131.2 . .
C6A C7A Sc1 C32A -106.4 . .
C33A C7A Sc1 C32A 24.5 . .
C8A C7A Sc1 C19A -140.6 . .
C6A C7A Sc1 C19A -18.2 . .
C33A C7A Sc1 C19A 112.7 . .
C8A C7A Sc1 C33A 106.7 . .
C6A C7A Sc1 C33A -130.9 . .
C8A C7A Sc1 C22A 168.2 . .
C6A C7A Sc1 C22A -69.4 . .
C33A C7A Sc1 C22A 61.5 . .
C8A C7A Sc1 C5A -89.9 . .
C6A C7A Sc1 C5A 32.5 . .
C33A C7A Sc1 C5A 163.4 . .
C8A C7A Sc1 Sc2 -45.73(2) . .
C6A C7A Sc1 Sc2 76.660(18) . .
C33A C7A Sc1 Sc2 -152.41(2) . .
C8A C7A Sc1 Sc1 26.306(10) . 2_655
C6A C7A Sc1 Sc1 148.696(10) . 2_655
C33A C7A Sc1 Sc1 -80.378(12) . 2_655
C32A C33A Sc1 N1A -115.806(16) . .
C7A C33A Sc1 N1A 107.714(12) . .
C34A C33A Sc1 N1A 7.354(13) . .
C32A C33A Sc1 C20A 69.4 . .
C7A C33A Sc1 C20A -67.1 . .
C34A C33A Sc1 C20A -167.4 . .
C32A C33A Sc1 C21A 30.2 . .
C7A C33A Sc1 C21A -106.3 . .
C34A C33A Sc1 C21A 153.4 . .
C32A C33A Sc1 C6A 107.3 . .
C7A C33A Sc1 C6A -29.2 . .
C34A C33A Sc1 C6A -129.5 . .
C7A C33A Sc1 C32A -136.5 . .
C34A C33A Sc1 C32A 123.2 . .
C32A C33A Sc1 C19A 63.8 . .
C7A C33A Sc1 C19A -72.7 . .
C34A C33A Sc1 C19A -173.0 . .
C32A C33A Sc1 C7A 136.5 . .
C34A C33A Sc1 C7A -100.4 . .
C32A C33A Sc1 C22A 13.5 . .
C7A C33A Sc1 C22A -123.0 . .
C34A C33A Sc1 C22A 136.6 . .
C32A C33A Sc1 C5A 123.3 . .
C7A C33A Sc1 C5A -13.2 . .
C34A C33A Sc1 C5A -113.6 . .
C32A C33A Sc1 Sc2 -138.74(4) . .
C7A C33A Sc1 Sc2 84.78(4) . .
C34A C33A Sc1 Sc2 -15.58(4) . .
C32A C33A Sc1 Sc1 -114.365(13) . 2_655
C7A C33A Sc1 Sc1 109.154(8) . 2_655
C34A C33A Sc1 Sc1 8.794(9) . 2_655
C23A C22A Sc1 N1A -83.050(10) . .
C40A C22A Sc1 N1A 38.204(11) . .
C21A C22A Sc1 N1A 162.129(16) . .
C23A C22A Sc1 C20A 72.7 . .
C40A C22A Sc1 C20A -166.1 . .
C21A C22A Sc1 C20A -42.2 . .
C23A C22A Sc1 C21A 114.8 . .
C40A C22A Sc1 C21A -123.9 . .
C23A C22A Sc1 C6A 78.5 . .
C40A C22A Sc1 C6A -160.2 . .
C21A C22A Sc1 C6A -36.3 . .
C23A C22A Sc1 C32A 149.8 . .
C40A C22A Sc1 C32A -88.9 . .
C21A C22A Sc1 C32A 35.0 . .
C23A C22A Sc1 C19A 31.5 . .
C40A C22A Sc1 C19A 152.7 . .
C21A C22A Sc1 C19A -83.4 . .
C23A C22A Sc1 C7A 111.1 . .
C40A C22A Sc1 C7A -127.6 . .
C21A C22A Sc1 C7A -3.7 . .
C23A C22A Sc1 C33A 141.4 . .
C40A C22A Sc1 C33A -97.3 . .
C21A C22A Sc1 C33A 26.6 . .
C23A C22A Sc1 C5A 54.9 . .
C40A C22A Sc1 C5A 176.1 . .
C21A C22A Sc1 C5A -59.9 . .
C23A C22A Sc1 Sc2 -46.927(8) . .
C40A C22A Sc1 Sc2 74.327(8) . .
C21A C22A Sc1 Sc2 -161.748(14) . .
C23A C22A Sc1 Sc1 -115.747(11) . 2_655
C40A C22A Sc1 Sc1 5.507(11) . 2_655
C21A C22A Sc1 Sc1 129.432(16) . 2_655
C6A C5A Sc1 N1A -162.874(15) . .
C4A C5A Sc1 N1A 62.324(8) . .
C1A C5A Sc1 N1A -40.091(8) . .
C6A C5A Sc1 C20A 38.7 . .
C4A C5A Sc1 C20A -96.1 . .
C1A C5A Sc1 C20A 161.5 . .
C6A C5A Sc1 C21A 28.4 . .
C4A C5A Sc1 C21A -106.4 . .
C1A C5A Sc1 C21A 151.2 . .
C4A C5A Sc1 C6A -134.8 . .
C1A C5A Sc1 C6A 122.8 . .
C6A C5A Sc1 C32A -3.6 . .
C4A C5A Sc1 C32A -138.4 . .
C1A C5A Sc1 C32A 119.1 . .
C6A C5A Sc1 C19A 78.0 . .
C4A C5A Sc1 C19A -56.8 . .
C1A C5A Sc1 C19A -159.2 . .
C6A C5A Sc1 C7A -40.4 . .
C4A C5A Sc1 C7A -175.2 . .
C1A C5A Sc1 C7A 82.4 . .
C6A C5A Sc1 C33A -30.9 . .
C4A C5A Sc1 C33A -165.7 . .
C1A C5A Sc1 C33A 91.9 . .
C6A C5A Sc1 C22A 57.1 . .
C4A C5A Sc1 C22A -77.7 . .
C1A C5A Sc1 C22A 179.9 . .
C6A C5A Sc1 Sc2 166.364(12) . .
C4A C5A Sc1 Sc2 31.562(5) . .
C1A C5A Sc1 Sc2 -70.853(6) . .
C6A C5A Sc1 Sc1 -131.745(16) . 2_655
C4A C5A Sc1 Sc1 93.453(9) . 2_655
C1A C5A Sc1 Sc1 -8.961(10) . 2_655
C27A C28A Sc2 Sc2 122.783(8) . 2_655
C34' C28A Sc2 Sc2 3.193(9) . 2_655
C29A C28A Sc2 Sc2 -112.831(8) . 2_655
C27A C28A Sc2 N1A -174.07(8) . .
C34' C28A Sc2 N1A 66.34(7) . .
C29A C28A Sc2 N1A -49.69(7) . .
C34' C28A Sc2 C27A -119.6 . .
C29A C28A Sc2 C27A 124.4 . .
C27A C28A Sc2 C34' 119.6 . .
C29A C28A Sc2 C34' -116.0 . .
C27A C28A Sc2 C29A -124.4 . .
C34' C28A Sc2 C29A 116.0 . .
C27A C28A Sc2 C26A 28.8 . .
C34' C28A Sc2 C26A -90.8 . .
C29A C28A Sc2 C26A 153.1 . .
C27A C28A Sc2 C16A -35.9 . .
C34' C28A Sc2 C16A -155.5 . .
C29A C28A Sc2 C16A 88.5 . .
C27A C28A Sc2 C35' 94.1 . .
C34' C28A Sc2 C35' -25.5 . .
C29A C28A Sc2 C35' -141.5 . .
C27A C28A Sc2 C14A -94.6 . .
C34' C28A Sc2 C14A 145.8 . .
C29A C28A Sc2 C14A 29.8 . .
C27A C28A Sc2 C36' 62.0 . .
C34' C28A Sc2 C36' -57.6 . .
C29A C28A Sc2 C36' -173.6 . .
C27A C28A Sc2 C15A -63.9 . .
C34' C28A Sc2 C15A 176.5 . .
C29A C28A Sc2 C15A 60.5 . .
Sc1 N1A Sc2 Sc2 -138.0 . 2_655
Sc1 N1A Sc2 C28A 157.06(8) . .
Sc1 N1A Sc2 C27A -13.97(4) . .
Sc1 N1A Sc2 C34' -150.76(3) . .
Sc1 N1A Sc2 C29A 118.402(19) . .
Sc1 N1A Sc2 C26A -49.371(16) . .
Sc1 N1A Sc2 C16A 25.157(18) . .
Sc1 N1A Sc2 C35' -118.84(2) . .
Sc1 N1A Sc2 C14A 84.973(13) . .
Sc1 N1A Sc2 C36' -83.716(18) . .
Sc1 N1A Sc2 C15A 52.322(13) . .
C28A C27A Sc2 Sc2 -66.216(10) . 2_655
C26A C27A Sc2 Sc2 63.644(9) . 2_655
C16A C27A Sc2 Sc2 175.201(8) . 2_655
C26A C27A Sc2 C28A 129.9 . .
C16A C27A Sc2 C28A -118.6 . .
C28A C27A Sc2 N1A 176.47(5) . .
C26A C27A Sc2 N1A -53.67(4) . .
C16A C27A Sc2 N1A 57.88(4) . .
C28A C27A Sc2 C34' -35.9 . .
C26A C27A Sc2 C34' 94.0 . .
C16A C27A Sc2 C34' -154.5 . .
C28A C27A Sc2 C29A 33.1 . .
C26A C27A Sc2 C29A 162.9 . .
C16A C27A Sc2 C29A -85.5 . .
C28A C27A Sc2 C26A -129.9 . .
C16A C27A Sc2 C26A 111.6 . .
C28A C27A Sc2 C16A 118.6 . .
C26A C27A Sc2 C16A -111.6 . .
C28A C27A Sc2 C35' -68.4 . .
C26A C27A Sc2 C35' 61.4 . .
C16A C27A Sc2 C35' 173.0 . .
C28A C27A Sc2 C14A 67.2 . .
C26A C27A Sc2 C14A -162.9 . .
C16A C27A Sc2 C14A -51.3 . .
C28A C27A Sc2 C36' -101.1 . .
C26A C27A Sc2 C36' 28.7 . .
C16A C27A Sc2 C36' 140.3 . .
C28A C27A Sc2 C15A 97.8 . .
C26A C27A Sc2 C15A -132.3 . .
C16A C27A Sc2 C15A -20.8 . .
C35' C34' Sc2 Sc2 51.73(2) . 2_655
C28A C34' Sc2 Sc2 -176.232(11) . 2_655
C33' C34' Sc2 Sc2 -55.826(19) . 2_655
C35' C34' Sc2 C28A -132.0 . .
C33' C34' Sc2 C28A 120.4 . .
C35' C34' Sc2 N1A 66.63(2) . .
C28A C34' Sc2 N1A -161.34(3) . .
C33' C34' Sc2 N1A -40.93(2) . .
C35' C34' Sc2 C27A -95.1 . .
C28A C34' Sc2 C27A 36.9 . .
C33' C34' Sc2 C27A 157.3 . .
C35' C34' Sc2 C29A -169.9 . .
C28A C34' Sc2 C29A -37.9 . .
C33' C34' Sc2 C29A 82.5 . .
C35' C34' Sc2 C26A -58.2 . .
C28A C34' Sc2 C26A 73.8 . .
C33' C34' Sc2 C26A -165.7 . .
C35' C34' Sc2 C16A -110.1 . .
C28A C34' Sc2 C16A 21.9 . .
C33' C34' Sc2 C16A 142.4 . .
C28A C34' Sc2 C35' 132.0 . .
C33' C34' Sc2 C35' -107.6 . .
C35' C34' Sc2 C14A -161.3 . .
C28A C34' Sc2 C14A -29.3 . .
C33' C34' Sc2 C14A 91.2 . .
C35' C34' Sc2 C36' -26.4 . .
C28A C34' Sc2 C36' 105.7 . .
C33' C34' Sc2 C36' -133.9 . .
C35' C34' Sc2 C15A -135.5 . .
C28A C34' Sc2 C15A -3.4 . .
C33' C34' Sc2 C15A 117.0 . .
C31A C29A Sc2 Sc2 -52.507(7) . 2_655
C14A C29A Sc2 Sc2 -160.488(6) . 2_655
C28A C29A Sc2 Sc2 74.361(10) . 2_655
C31A C29A Sc2 C28A -126.9 . .
C14A C29A Sc2 C28A 125.2 . .
C31A C29A Sc2 N1A 38.350(15) . .
C14A C29A Sc2 N1A -69.630(14) . .
C28A C29A Sc2 N1A 165.22(2) . .
C31A C29A Sc2 C27A -161.2 . .
C14A C29A Sc2 C27A 90.8 . .
C28A C29A Sc2 C27A -34.3 . .
C31A C29A Sc2 C34' -88.6 . .
C14A C29A Sc2 C34' 163.4 . .
C28A C29A Sc2 C34' 38.3 . .
C31A C29A Sc2 C26A -151.4 . .
C14A C29A Sc2 C26A 100.6 . .
C28A C29A Sc2 C26A -24.6 . .
C31A C29A Sc2 C16A 159.0 . .
C14A C29A Sc2 C16A 51.1 . .
C28A C29A Sc2 C16A -74.1 . .
C31A C29A Sc2 C35' -93.7 . .
C14A C29A Sc2 C35' 158.3 . .
C28A C29A Sc2 C35' 33.2 . .
C31A C29A Sc2 C14A 108.0 . .
C28A C29A Sc2 C14A -125.2 . .
C31A C29A Sc2 C36' -120.4 . .
C14A C29A Sc2 C36' 131.6 . .
C28A C29A Sc2 C36' 6.5 . .
C31A C29A Sc2 C15A 131.6 . .
C14A C29A Sc2 C15A 23.6 . .
C28A C29A Sc2 C15A -101.6 . .
C27A C26A Sc2 Sc2 -124.483(10) . 2_655
C36' C26A Sc2 Sc2 3.910(8) . 2_655
C25A C26A Sc2 Sc2 121.567(9) . 2_655
C27A C26A Sc2 C28A -31.7 . .
C36' C26A Sc2 C28A 96.7 . .
C25A C26A Sc2 C28A -145.6 . .
C27A C26A Sc2 N1A 155.247(16) . .
C36' C26A Sc2 N1A -76.360(13) . .
C25A C26A Sc2 N1A 41.297(14) . .
C36' C26A Sc2 C27A 128.4 . .
C25A C26A Sc2 C27A -114.0 . .
C27A C26A Sc2 C34' -71.5 . .
C36' C26A Sc2 C34' 56.8 . .
C25A C26A Sc2 C34' 174.5 . .
C27A C26A Sc2 C29A -15.7 . .
C36' C26A Sc2 C29A 112.7 . .
C25A C26A Sc2 C29A -129.6 . .
C27A C26A Sc2 C16A 40.9 . .
C36' C26A Sc2 C16A 169.3 . .
C25A C26A Sc2 C16A -73.0 . .
C27A C26A Sc2 C35' -102.2 . .
C36' C26A Sc2 C35' 26.2 . .
C25A C26A Sc2 C35' 143.8 . .
C27A C26A Sc2 C14A 16.5 . .
C36' C26A Sc2 C14A 144.9 . .
C25A C26A Sc2 C14A -97.5 . .
C27A C26A Sc2 C36' -128.4 . .
C25A C26A Sc2 C36' 117.7 . .
C27A C26A Sc2 C15A 39.3 . .
C36' C26A Sc2 C15A 167.7 . .
C25A C26A Sc2 C15A -74.6 . .
C15A C16A Sc2 Sc2 -146.38(2) . 2_655
C27A C16A Sc2 Sc2 -8.818(15) . 2_655
C17A C16A Sc2 Sc2 94.31(2) . 2_655
C15A C16A Sc2 C28A -99.8 . .
C27A C16A Sc2 C28A 37.8 . .
C17A C16A Sc2 C28A 140.9 . .
C15A C16A Sc2 N1A 68.348(15) . .
C27A C16A Sc2 N1A -154.09(3) . .
C17A C16A Sc2 N1A -50.960(15) . .
C15A C16A Sc2 C27A -137.6 . .
C17A C16A Sc2 C27A 103.1 . .
C15A C16A Sc2 C34' -114.5 . .
C27A C16A Sc2 C34' 23.0 . .
C17A C16A Sc2 C34' 126.1 . .
C15A C16A Sc2 C29A -59.3 . .
C27A C16A Sc2 C29A 78.2 . .
C17A C16A Sc2 C29A -178.6 . .
C15A C16A Sc2 C26A -176.4 . .
C27A C16A Sc2 C26A -38.9 . .
C17A C16A Sc2 C26A 64.2 . .
C15A C16A Sc2 C35' -144.4 . .
C27A C16A Sc2 C35' -6.9 . .
C17A C16A Sc2 C35' 96.2 . .
C15A C16A Sc2 C14A -27.6 . .
C27A C16A Sc2 C14A 110.0 . .
C17A C16A Sc2 C14A -146.9 . .
C15A C16A Sc2 C36' -170.9 . .
C27A C16A Sc2 C36' -33.3 . .
C17A C16A Sc2 C36' 69.8 . .
C27A C16A Sc2 C15A 137.6 . .
C17A C16A Sc2 C15A -119.3 . .
C34' C35' Sc2 Sc2 -105.04(3) . 2_655
C8AA C35' Sc2 Sc2 1.87(2) . 2_655
C36' C35' Sc2 Sc2 120.31(3) . 2_655
C34' C35' Sc2 C28A 30.9 . .
C8AA C35' Sc2 C28A 137.8 . .
C36' C35' Sc2 C28A -103.8 . .
C34' C35' Sc2 N1A -132.968(16) . .
C8AA C35' Sc2 N1A -26.057(14) . .
C36' C35' Sc2 N1A 92.379(11) . .
C34' C35' Sc2 C27A 72.0 . .
C8AA C35' Sc2 C27A 178.9 . .
C36' C35' Sc2 C27A -62.6 . .
C8AA C35' Sc2 C34' 106.9 . .
C36' C35' Sc2 C34' -134.7 . .
C34' C35' Sc2 C29A 8.8 . .
C8AA C35' Sc2 C29A 115.8 . .
C36' C35' Sc2 C29A -125.8 . .
C34' C35' Sc2 C26A 108.3 . .
C8AA C35' Sc2 C26A -144.8 . .
C36' C35' Sc2 C26A -26.4 . .
C34' C35' Sc2 C16A 76.4 . .
C8AA C35' Sc2 C16A -176.7 . .
C36' C35' Sc2 C16A -58.3 . .
C34' C35' Sc2 C14A 22.0 . .
C8AA C35' Sc2 C14A 128.9 . .
C36' C35' Sc2 C14A -112.7 . .
C34' C35' Sc2 C36' 134.7 . .
C8AA C35' Sc2 C36' -118.4 . .
C34' C35' Sc2 C15A 57.2 . .
C8AA C35' Sc2 C15A 164.1 . .
C36' C35' Sc2 C15A -77.5 . .
C15A C14A Sc2 Sc2 165.087(14) . 2_655
C13A C14A Sc2 Sc2 -77.849(13) . 2_655
C29A C14A Sc2 Sc2 27.769(8) . 2_655
C15A C14A Sc2 C28A 102.8 . .
C13A C14A Sc2 C28A -140.1 . .
C29A C14A Sc2 C28A -34.5 . .
C15A C14A Sc2 N1A -92.829(9) . .
C13A C14A Sc2 N1A 24.235(11) . .
C29A C14A Sc2 N1A 129.853(15) . .
C15A C14A Sc2 C27A 61.5 . .
C13A C14A Sc2 C27A 178.5 . .
C29A C14A Sc2 C27A -75.8 . .
C15A C14A Sc2 C34' 122.8 . .
C13A C14A Sc2 C34' -120.2 . .
C29A C14A Sc2 C34' -14.6 . .
C15A C14A Sc2 C29A 137.3 . .
C13A C14A Sc2 C29A -105.6 . .
C15A C14A Sc2 C26A 51.6 . .
C13A C14A Sc2 C26A 168.6 . .
C29A C14A Sc2 C26A -85.7 . .
C15A C14A Sc2 C16A 24.9 . .
C13A C14A Sc2 C16A 142.0 . .
C29A C14A Sc2 C16A -112.4 . .
C15A C14A Sc2 C35' 111.8 . .
C13A C14A Sc2 C35' -131.2 . .
C29A C14A Sc2 C35' -25.5 . .
C15A C14A Sc2 C36' 74.1 . .
C13A C14A Sc2 C36' -168.8 . .
C29A C14A Sc2 C36' -63.2 . .
C13A C14A Sc2 C15A 117.1 . .
C29A C14A Sc2 C15A -137.3 . .
C26A C36' Sc2 Sc2 -175.670(9) . 2_655
C35' C36' Sc2 Sc2 -41.272(18) . 2_655
C37' C36' Sc2 Sc2 71.411(14) . 2_655
C26A C36' Sc2 C28A -71.0 . .
C35' C36' Sc2 C28A 63.4 . .
C37' C36' Sc2 C28A 176.0 . .
C26A C36' Sc2 N1A 121.940(12) . .
C35' C36' Sc2 N1A -103.662(11) . .
C37' C36' Sc2 N1A 9.021(12) . .
C26A C36' Sc2 C27A -31.3 . .
C35' C36' Sc2 C27A 103.1 . .
C37' C36' Sc2 C27A -144.2 . .
C26A C36' Sc2 C34' -108.8 . .
C35' C36' Sc2 C34' 25.6 . .
C37' C36' Sc2 C34' 138.3 . .
C26A C36' Sc2 C29A -75.1 . .
C35' C36' Sc2 C29A 59.3 . .
C37' C36' Sc2 C29A 172.0 . .
C35' C36' Sc2 C26A 134.4 . .
C37' C36' Sc2 C26A -112.9 . .
C26A C36' Sc2 C16A -9.0 . .
C35' C36' Sc2 C16A 125.4 . .
C37' C36' Sc2 C16A -121.9 . .
C26A C36' Sc2 C35' -134.4 . .
C37' C36' Sc2 C35' 112.7 . .
C26A C36' Sc2 C14A -45.2 . .
C35' C36' Sc2 C14A 89.2 . .
C37' C36' Sc2 C14A -158.1 . .
C26A C36' Sc2 C15A -13.5 . .
C35' C36' Sc2 C15A 120.9 . .
C37' C36' Sc2 C15A -126.4 . .
C16A C15A Sc2 Sc2 93.55(4) . 2_655
C3A C15A Sc2 Sc2 -153.35(4) . 2_655
C14A C15A Sc2 Sc2 -39.41(4) . 2_655
C16A C15A Sc2 C28A 68.9 . .
C3A C15A Sc2 C28A -178.0 . .
C14A C15A Sc2 C28A -64.1 . .
C16A C15A Sc2 N1A -125.719(13) . .
C3A C15A Sc2 N1A -12.615(13) . .
C14A C15A Sc2 N1A 101.325(10) . .
C16A C15A Sc2 C27A 28.1 . .
C3A C15A Sc2 C27A 141.2 . .
C14A C15A Sc2 C27A -104.9 . .
C16A C15A Sc2 C34' 71.1 . .
C3A C15A Sc2 C34' -175.8 . .
C14A C15A Sc2 C34' -61.8 . .
C16A C15A Sc2 C29A 107.7 . .
C3A C15A Sc2 C29A -139.2 . .
C14A C15A Sc2 C29A -25.3 . .
C16A C15A Sc2 C26A 3.0 . .
C3A C15A Sc2 C26A 116.1 . .
C14A C15A Sc2 C26A -129.9 . .
C3A C15A Sc2 C16A 113.1 . .
C14A C15A Sc2 C16A -133.0 . .
C16A C15A Sc2 C35' 44.5 . .
C3A C15A Sc2 C35' 157.6 . .
C14A C15A Sc2 C35' -88.5 . .
C16A C15A Sc2 C14A 133.0 . .
C3A C15A Sc2 C14A -113.9 . .
C16A C15A Sc2 C36' 10.1 . .
C3A C15A Sc2 C36' 123.2 . .
C14A C15A Sc2 C36' -122.8 . .
